- 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 1 (4.08, 8.13, 131.91 ppm):
6 chemical-shift based assignments, quality = 0.901, support = 3.65, residual support = 16.4:
O HA1 GLY 25 - HN GLY 25 16.667% * 97.7825% (0.91 10.0 3.73 16.82) = 97.782% kept
HB2 SER 45 - HN GLY 25 16.667% * 2.0105% (0.71 1.0 0.53 0.02) = 2.010% kept
HA LYS+ 120 - HN GLY 25 16.667% * 0.0724% (0.67 1.0 0.02 0.02) = 0.072%
HA THR 106 - HN GLY 25 16.667% * 0.0724% (0.67 1.0 0.02 0.02) = 0.072%
HB THR 106 - HN GLY 25 16.667% * 0.0447% (0.41 1.0 0.02 0.02) = 0.045%
HA1 GLY 40 - HN GLY 25 16.667% * 0.0175% (0.16 1.0 0.02 0.02) = 0.017%
Peak 2 (3.57, 8.13, 131.91 ppm):
3 chemical-shift based assignments, quality = 0.754, support = 3.59, residual support = 17.6:
O HA2 GLY 25 - HN GLY 25 33.333% * 74.1684% (0.91 10.0 3.17 16.82) = 74.168% kept
O HA ALA 24 - HN GLY 25 33.333% * 25.8105% (0.32 10.0 4.81 19.84) = 25.811% kept
HD3 PRO 17 - HN GLY 25 33.333% * 0.0210% (0.26 1.0 0.02 0.02) = 0.021%
Peak 3 (8.13, 8.13, 131.91 ppm):
1 diagonal assignment:
HN GLY 25 - HN GLY 25 (0.93) kept
Peak 4 (1.94, 8.13, 131.91 ppm):
8 chemical-shift based assignments, quality = 0.461, support = 2.98, residual support = 1.7:
HG3 PRO 23 - HN GLY 25 12.500% * 46.8670% (0.29 5.05 3.28) = 46.867% kept
HB3 GLU- 19 - HN GLY 25 12.500% * 32.9877% (0.71 1.44 0.40) = 32.988% kept
HB2 MET 46 - HN GLY 25 12.500% * 15.2353% (0.56 0.84 0.16) = 15.235% kept
HB3 GLN 56 - HN GLY 25 12.500% * 2.1754% (0.29 0.23 0.02) = 2.175% kept
HB2 LYS+ 33 - HN GLY 25 12.500% * 1.8668% (0.14 0.40 0.13) = 1.867% kept
HB2 LEU 71 - HN GLY 25 12.500% * 0.5894% (0.91 0.02 0.02) = 0.589%
HB3 GLU- 36 - HN GLY 25 12.500% * 0.1856% (0.29 0.02 0.02) = 0.186%
QB GLU- 94 - HN GLY 25 12.500% * 0.0928% (0.14 0.02 0.02) = 0.093%
Peak 5 (7.41, 8.13, 131.91 ppm):
4 chemical-shift based assignments, quality = 0.809, support = 5.7, residual support = 25.0:
HN MET 26 - HN GLY 25 25.000% * 78.6866% (0.89 6.87 31.64) = 78.687% kept
HE21 GLN 49 - HN GLY 25 25.000% * 9.7001% (0.52 1.44 0.20) = 9.700% kept
HZ2 TRP 117 - HN GLY 25 25.000% * 8.1257% (0.64 1.00 0.16) = 8.126% kept
HN LYS+ 66 - HN GLY 25 25.000% * 3.4877% (0.13 2.17 1.38) = 3.488% kept
Peak 6 (0.63, 8.13, 131.91 ppm):
5 chemical-shift based assignments, quality = 0.773, support = 4.7, residual support = 12.1:
QB ALA 24 - HN GLY 25 20.000% * 50.7170% (0.74 5.87 19.84) = 50.717% kept
QG1 VAL 4 - HN GLY 25 20.000% * 40.9514% (0.92 3.83 4.88) = 40.951% kept
QG2 THR 10 - HN GLY 25 20.000% * 5.3131% (0.18 2.60 1.41) = 5.313% kept
QD1 ILE 48 - HN GLY 25 20.000% * 2.9520% (0.41 0.61 0.02) = 2.952% kept
QD1 LEU 31 - HN GLY 25 20.000% * 0.0666% (0.29 0.02 0.02) = 0.067%
Peak 7 (2.35, 8.13, 131.91 ppm):
1 chemical-shift based assignment, quality = 0.923, support = 0.8, residual support = 0.8:
HG2 GLU- 60 - HN GLY 25 100.000% *100.0000% (0.92 0.80 0.80) = 100.000% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 8 (4.36, 8.13, 131.91 ppm):
9 chemical-shift based assignments, quality = 0.761, support = 4.39, residual support = 12.8:
HB2 SER 67 - HN GLY 25 11.111% * 36.1998% (0.92 5.20 29.58) = 36.200% kept
HA VAL 4 - HN GLY 25 11.111% * 32.0085% (0.77 5.46 4.88) = 32.009% kept
HA ALA 65 - HN GLY 25 11.111% * 17.2362% (0.77 2.94 1.56) = 17.236% kept
HA LYS+ 66 - HN GLY 25 11.111% * 6.5395% (0.35 2.48 1.38) = 6.540% kept
HA LYS+ 58 - HN GLY 25 11.111% * 3.6138% (0.45 1.06 0.02) = 3.614% kept
HA LYS+ 69 - HN GLY 25 11.111% * 3.4813% (0.29 1.61 5.80) = 3.481% kept
HA ARG+ 110 - HN GLY 25 11.111% * 0.8362% (0.32 0.35 0.12) = 0.836%
HA ASN 29 - HN GLY 25 11.111% * 0.0630% (0.41 0.02 0.02) = 0.063%
HA ASP- 30 - HN GLY 25 11.111% * 0.0217% (0.14 0.02 0.02) = 0.022%
Peak 9 (4.53, 8.13, 131.91 ppm):
10 chemical-shift based assignments, quality = 0.836, support = 2.52, residual support = 3.88:
HA LYS+ 20 - HN GLY 25 10.000% * 47.8496% (0.93 2.93 5.28) = 47.850% kept
HA PRO 23 - HN GLY 25 10.000% * 39.6862% (0.83 2.71 3.28) = 39.686% kept
HA TYR 100 - HN GLY 25 10.000% * 4.4057% (0.64 0.39 0.02) = 4.406% kept
HB THR 10 - HN GLY 25 10.000% * 3.7036% (0.38 0.55 1.41) = 3.704% kept
HB THR 11 - HN GLY 25 10.000% * 1.9215% (0.35 0.31 0.02) = 1.922% kept
HA SER 45 - HN GLY 25 10.000% * 1.7099% (0.92 0.11 0.02) = 1.710% kept
HA PHE 91 - HN GLY 25 10.000% * 0.3235% (0.92 0.02 0.02) = 0.323%
HA THR 41 - HN GLY 25 10.000% * 0.2613% (0.74 0.02 0.02) = 0.261%
HA ASP- 93 - HN GLY 25 10.000% * 0.0814% (0.23 0.02 0.02) = 0.081%
HA MET 96 - HN GLY 25 10.000% * 0.0572% (0.16 0.02 0.02) = 0.057%
Peak 10 (2.20, 8.13, 131.91 ppm):
12 chemical-shift based assignments, quality = 0.596, support = 3.7, residual support = 11.5:
HB2 MET 26 - HN GLY 25 8.333% * 23.0461% (0.60 4.92 31.64) = 23.046% kept
HG2 PRO 23 - HN GLY 25 8.333% * 19.2511% (0.64 3.87 3.28) = 19.251% kept
HG LEU 68 - HN GLY 25 8.333% * 17.0390% (0.60 3.64 8.92) = 17.039% kept
HG2 GLU- 3 - HN GLY 25 8.333% * 16.3771% (0.67 3.12 4.12) = 16.377% kept
HB2 LEU 68 - HN GLY 25 8.333% * 15.2197% (0.49 4.00 8.92) = 15.220% kept
HG3 GLU- 19 - HN GLY 25 8.333% * 4.6213% (0.49 1.21 0.40) = 4.621% kept
HG2 GLN 49 - HN GLY 25 8.333% * 2.2951% (0.41 0.71 0.20) = 2.295% kept
HG3 GLU- 36 - HN GLY 25 8.333% * 1.9258% (0.92 0.27 0.02) = 1.926% kept
QG GLU- 89 - HN GLY 25 8.333% * 0.0936% (0.60 0.02 0.02) = 0.094%
QG GLU- 101 - HN GLY 25 8.333% * 0.0595% (0.38 0.02 0.02) = 0.059%
QG GLU- 98 - HN GLY 25 8.333% * 0.0494% (0.32 0.02 0.02) = 0.049%
QG GLU- 94 - HN GLY 25 8.333% * 0.0223% (0.14 0.02 0.02) = 0.022%
Peak 11 (7.99, 8.13, 131.91 ppm):
4 chemical-shift based assignments, quality = 0.705, support = 4.5, residual support = 14.1:
HN ALA 24 - HN GLY 25 25.000% * 69.3581% (0.67 5.95 19.84) = 69.358% kept
HN ALA 65 - HN GLY 25 25.000% * 22.2907% (0.89 1.44 1.56) = 22.291% kept
HD21 ASN 12 - HN GLY 25 25.000% * 6.0140% (0.49 0.71 0.02) = 6.014% kept
HN LYS+ 109 - HN GLY 25 25.000% * 2.3372% (0.45 0.30 0.02) = 2.337% kept
Peak 12 (8.38, 8.13, 131.91 ppm):
6 chemical-shift based assignments, quality = 0.793, support = 2.76, residual support = 3.36:
HN VAL 4 - HN GLY 25 16.667% * 67.1274% (0.83 3.67 4.88) = 67.127% kept
HN LEU 50 - HN GLY 25 16.667% * 20.6054% (0.92 1.01 0.36) = 20.605% kept
HN ARG+ 110 - HN GLY 25 16.667% * 8.0865% (0.41 0.88 0.12) = 8.087% kept
HN THR 11 - HN GLY 25 16.667% * 2.0334% (0.13 0.74 0.02) = 2.033% kept
HN GLU- 98 - HN GLY 25 16.667% * 1.9163% (0.52 0.17 0.02) = 1.916% kept
HN ASP- 104 - HN GLY 25 16.667% * 0.2311% (0.52 0.02 0.02) = 0.231%
Peak 13 (3.89, 8.13, 131.91 ppm):
10 chemical-shift based assignments, quality = 0.717, support = 2.19, residual support = 13.4:
HB3 SER 67 - HN GLY 25 10.000% * 38.0863% (0.71 3.53 29.58) = 38.086% kept
HA LEU 68 - HN GLY 25 10.000% * 24.0494% (0.80 1.97 8.92) = 24.049% kept
HA LYS+ 33 - HN GLY 25 10.000% * 12.7743% (0.85 0.98 0.13) = 12.774% kept
HB3 SER 27 - HN GLY 25 10.000% * 8.5675% (0.29 1.97 0.12) = 8.568% kept
HB3 SER 45 - HN GLY 25 10.000% * 6.4462% (0.80 0.53 0.02) = 6.446% kept
HA VAL 38 - HN GLY 25 10.000% * 6.2251% (0.80 0.51 0.02) = 6.225% kept
HA1 GLY 108 - HN GLY 25 10.000% * 2.3858% (0.64 0.25 0.02) = 2.386% kept
HB THR 41 - HN GLY 25 10.000% * 1.2121% (0.38 0.21 0.02) = 1.212% kept
HA VAL 39 - HN GLY 25 10.000% * 0.1373% (0.45 0.02 0.02) = 0.137%
QB SER 95 - HN GLY 25 10.000% * 0.1160% (0.38 0.02 0.02) = 0.116%
Peak 14 (4.23, 8.13, 131.91 ppm):
10 chemical-shift based assignments, quality = 0.767, support = 3.57, residual support = 12.0:
HA GLU- 3 - HN GLY 25 10.000% * 51.6682% (0.92 4.22 4.12) = 51.668% kept
HA MET 26 - HN GLY 25 10.000% * 31.0663% (0.56 4.15 31.64) = 31.066% kept
HB THR 2 - HN GLY 25 10.000% * 5.9602% (0.45 0.99 0.13) = 5.960% kept
HA ALA 116 - HN GLY 25 10.000% * 4.7196% (0.88 0.40 0.02) = 4.720% kept
HA GLU- 101 - HN GLY 25 10.000% * 3.8961% (0.85 0.34 0.02) = 3.896% kept
HB THR 85 - HN GLY 25 10.000% * 2.2381% (0.77 0.22 0.02) = 2.238% kept
HA GLU- 94 - HN GLY 25 10.000% * 0.1497% (0.56 0.02 0.02) = 0.150%
HA LYS+ 99 - HN GLY 25 10.000% * 0.1201% (0.45 0.02 0.02) = 0.120%
HA LYS+ 92 - HN GLY 25 10.000% * 0.1201% (0.45 0.02 0.02) = 0.120%
HA LEU 71 - HN GLY 25 10.000% * 0.0615% (0.23 0.02 0.02) = 0.062%
Peak 15 (1.79, 8.13, 131.91 ppm):
5 chemical-shift based assignments, quality = 0.764, support = 3.08, residual support = 3.54:
QB GLU- 3 - HN GLY 25 20.000% * 38.8471% (0.91 3.57 4.12) = 38.847% kept
HD2 LYS+ 20 - HN GLY 25 20.000% * 30.9450% (0.71 3.65 5.28) = 30.945% kept
HB3 LYS+ 66 - HN GLY 25 20.000% * 19.1873% (0.74 2.16 1.38) = 19.187% kept
HB2 LEU 61 - HN GLY 25 20.000% * 9.0223% (0.52 1.44 0.38) = 9.022% kept
HB3 MET 46 - HN GLY 25 20.000% * 1.9983% (0.18 0.91 0.16) = 1.998% kept
Peak 16 (8.69, 8.69, 131.78 ppm):
1 diagonal assignment:
HN ALA 81 - HN ALA 81 (0.79) kept
Peak 17 (5.63, 8.69, 131.78 ppm):
1 chemical-shift based assignment, quality = 0.753, support = 6.3, residual support = 46.7:
O HA HIS 80 - HN ALA 81 100.000% *100.0000% (0.75 10.0 6.30 46.68) = 100.000% kept
Peak 18 (1.08, 8.69, 131.78 ppm):
7 chemical-shift based assignments, quality = 0.74, support = 4.82, residual support = 15.3:
O QB ALA 81 - HN ALA 81 14.286% * 62.2301% (0.75 10.0 3.82 12.92) = 62.230% kept
QG2 THR 10 - HN ALA 81 14.286% * 27.1305% (0.90 1.0 7.33 22.57) = 27.130% kept
QG2 THR 11 - HN ALA 81 14.286% * 7.4383% (0.32 1.0 5.61 15.45) = 7.438% kept
HB3 LEU 50 - HN ALA 81 14.286% * 1.8385% (0.26 1.0 1.70 1.74) = 1.839% kept
HG3 LYS+ 32 - HN ALA 81 14.286% * 0.7686% (0.53 1.0 0.35 0.02) = 0.769%
QD2 LEU 71 - HN ALA 81 14.286% * 0.5745% (0.26 1.0 0.53 0.02) = 0.575%
HG3 LYS+ 20 - HN ALA 81 14.286% * 0.0194% (0.23 1.0 0.02 0.02) = 0.019%
Peak 19 (5.12, 8.69, 131.78 ppm):
3 chemical-shift based assignments, quality = 0.887, support = 4.01, residual support = 12.4:
HA THR 11 - HN ALA 81 33.333% * 79.9261% (0.94 4.79 15.45) = 79.926% kept
HA MET 46 - HN ALA 81 33.333% * 12.9039% (0.82 0.89 0.21) = 12.904% kept
HA PHE 51 - HN ALA 81 33.333% * 7.1700% (0.42 0.96 0.27) = 7.170% kept
Peak 20 (0.85, 8.69, 131.78 ppm):
12 chemical-shift based assignments, quality = 0.782, support = 4.61, residual support = 11.8:
QG2 THR 10 - HN ALA 81 8.333% * 26.9436% (0.68 7.33 22.57) = 26.944% kept
QG2 ILE 79 - HN ALA 81 8.333% * 23.9455% (0.72 6.18 15.19) = 23.945% kept
QG2 ILE 9 - HN ALA 81 8.333% * 18.8464% (0.92 3.79 6.00) = 18.846% kept
QD1 ILE 9 - HN ALA 81 8.333% * 10.1740% (0.94 2.01 6.00) = 10.174% kept
QG1 VAL 84 - HN ALA 81 8.333% * 7.4212% (0.93 1.48 2.43) = 7.421% kept
QG2 VAL 84 - HN ALA 81 8.333% * 6.0819% (0.75 1.50 2.43) = 6.082% kept
QD1 LEU 50 - HN ALA 81 8.333% * 2.7235% (0.49 1.02 1.74) = 2.724% kept
QG2 VAL 39 - HN ALA 81 8.333% * 1.4129% (0.91 0.29 0.02) = 1.413% kept
HG LEU 71 - HN ALA 81 8.333% * 1.3210% (0.57 0.43 0.02) = 1.321% kept
QD1 LEU 68 - HN ALA 81 8.333% * 1.0139% (0.84 0.22 0.02) = 1.014% kept
QD2 LEU 37 - HN ALA 81 8.333% * 0.0847% (0.79 0.02 0.02) = 0.085%
QD1 LEU 7 - HN ALA 81 8.333% * 0.0313% (0.29 0.02 0.02) = 0.031%
Peak 21 (5.24, 8.69, 131.78 ppm):
3 chemical-shift based assignments, quality = 0.863, support = 4.36, residual support = 11.4:
O HA ALA 81 - HN ALA 81 33.333% * 86.3750% (0.89 10.0 4.69 12.92) = 86.375% kept
HA TYR 22 - HN ALA 81 33.333% * 7.4892% (0.92 1.0 1.67 1.97) = 7.489% kept
HA LEU 50 - HN ALA 81 33.333% * 6.1358% (0.42 1.0 3.00 1.74) = 6.136% kept
Peak 22 (9.46, 8.69, 131.78 ppm):
2 chemical-shift based assignments, quality = 0.877, support = 6.94, residual support = 22.2:
T HN THR 10 - HN ALA 81 50.000% * 98.1737% (0.89 10.00 7.04 22.57) = 98.174% kept
HN LYS+ 58 - HN ALA 81 50.000% * 1.8263% (0.21 1.00 1.58 0.57) = 1.826% kept
Peak 23 (0.67, 8.69, 131.78 ppm):
4 chemical-shift based assignments, quality = 0.36, support = 4.6, residual support = 17.9:
QG2 THR 10 - HN ALA 81 25.000% * 46.4274% (0.24 7.33 22.57) = 46.427% kept
QD1 ILE 48 - HN ALA 81 25.000% * 28.3149% (0.57 1.85 17.75) = 28.315% kept
QG1 VAL 82 - HN ALA 81 25.000% * 16.6888% (0.16 3.78 14.44) = 16.689% kept
QD1 LEU 31 - HN ALA 81 25.000% * 8.5690% (0.72 0.45 0.02) = 8.569% kept
Peak 24 (2.60, 8.69, 131.78 ppm):
8 chemical-shift based assignments, quality = 0.884, support = 4.19, residual support = 31.6:
HB3 HIS 80 - HN ALA 81 12.500% * 67.4418% (0.89 5.74 46.68) = 67.442% kept
HB3 ASP- 75 - HN ALA 81 12.500% * 17.2957% (0.94 1.39 0.49) = 17.296% kept
HB3 ASP- 93 - HN ALA 81 12.500% * 7.8952% (0.84 0.71 0.02) = 7.895% kept
QE LYS+ 99 - HN ALA 81 12.500% * 3.5073% (0.82 0.33 0.02) = 3.507% kept
QB ASN 29 - HN ALA 81 12.500% * 3.3709% (0.79 0.33 0.02) = 3.371% kept
HB3 ASP- 6 - HN ALA 81 12.500% * 0.2227% (0.84 0.02 0.02) = 0.223%
HB3 TYR 5 - HN ALA 81 12.500% * 0.1898% (0.72 0.02 0.02) = 0.190%
QG MET 18 - HN ALA 81 12.500% * 0.0766% (0.29 0.02 0.02) = 0.077%
Peak 25 (4.51, 8.69, 131.78 ppm):
11 chemical-shift based assignments, quality = 0.834, support = 2.19, residual support = 10.9:
HB THR 11 - HN ALA 81 9.091% * 70.2912% (0.91 2.93 15.45) = 70.291% kept
HA PRO 23 - HN ALA 81 9.091% * 11.8140% (0.75 0.59 0.11) = 11.814% kept
HA ASP- 93 - HN ALA 81 9.091% * 7.7768% (0.82 0.36 0.02) = 7.777% kept
HA THR 14 - HN ALA 81 9.091% * 7.4025% (0.53 0.53 0.33) = 7.403% kept
HA SER 45 - HN ALA 81 9.091% * 1.0918% (0.46 0.09 0.02) = 1.092% kept
HA THR 41 - HN ALA 81 9.091% * 0.4466% (0.84 0.02 0.02) = 0.447%
HA MET 96 - HN ALA 81 9.091% * 0.3806% (0.72 0.02 0.02) = 0.381%
HA LYS+ 20 - HN ALA 81 9.091% * 0.2620% (0.49 0.02 0.02) = 0.262%
HA PHE 91 - HN ALA 81 9.091% * 0.2233% (0.42 0.02 0.02) = 0.223%
HA ASP- 90 - HN ALA 81 9.091% * 0.1869% (0.35 0.02 0.02) = 0.187%
HA THR 62 - HN ALA 81 9.091% * 0.1242% (0.23 0.02 0.02) = 0.124%
Peak 26 (8.54, 8.69, 131.78 ppm):
2 chemical-shift based assignments, quality = 0.895, support = 1.03, residual support = 1.87:
HN TYR 22 - HN ALA 81 50.000% * 94.6099% (0.94 1.07 1.97) = 94.610% kept
HN GLU- 94 - HN ALA 81 50.000% * 5.3901% (0.15 0.39 0.02) = 5.390% kept
Peak 27 (9.23, 8.69, 131.78 ppm):
3 chemical-shift based assignments, quality = 0.859, support = 6.98, residual support = 45.3:
T HN HIS 80 - HN ALA 81 33.333% * 97.0012% (0.87 10.00 7.17 46.68) = 97.001% kept
HN GLY 76 - HN ALA 81 33.333% * 2.9225% (0.61 1.00 0.86 0.02) = 2.922% kept
HN ASP- 6 - HN ALA 81 33.333% * 0.0763% (0.68 1.00 0.02 0.02) = 0.076%
Peak 28 (4.83, 8.69, 131.78 ppm):
5 chemical-shift based assignments, quality = 0.657, support = 4.37, residual support = 13.0:
HA THR 10 - HN ALA 81 20.000% * 39.4649% (0.65 5.15 22.57) = 39.465% kept
HA ASN 12 - HN ALA 81 20.000% * 34.6289% (0.94 3.11 1.04) = 34.629% kept
HA ILE 79 - HN ALA 81 20.000% * 21.0600% (0.32 5.54 15.19) = 21.060% kept
HA GLN 49 - HN ALA 81 20.000% * 4.8021% (0.21 1.93 11.67) = 4.802% kept
HA ASP- 54 - HN ALA 81 20.000% * 0.0441% (0.19 0.02 0.02) = 0.044%
Peak 29 (7.00, 8.69, 131.78 ppm):
2 chemical-shift based assignments, quality = 0.792, support = 6.15, residual support = 39.9:
HD2 HIS 80 - HN ALA 81 50.000% * 85.4100% (0.84 6.86 46.68) = 85.410% kept
QE PHE 51 - HN ALA 81 50.000% * 14.5900% (0.49 2.00 0.27) = 14.590% kept
Peak 30 (3.30, 8.69, 131.78 ppm):
3 chemical-shift based assignments, quality = 0.927, support = 5.77, residual support = 45.3:
HB2 HIS 80 - HN ALA 81 33.333% * 97.0097% (0.94 5.94 46.68) = 97.010% kept
HD2 ARG+ 74 - HN ALA 81 33.333% * 2.8049% (0.61 0.26 0.02) = 2.805% kept
QB TYR 77 - HN ALA 81 33.333% * 0.1854% (0.53 0.02 0.02) = 0.185%
Peak 31 (7.94, 7.94, 129.94 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 32 (4.11, 7.94, 129.94 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 37 (7.20, 10.13, 129.71 ppm):
2 chemical-shift based assignments, quality = 0.776, support = 0.999, residual support = 7.0:
O HD1 TRP 117 - HE1 TRP 117 50.000% * 99.9072% (0.78 10.0 1.00 7.00) = 99.907% kept
QD PHE 91 - HE1 TRP 117 50.000% * 0.0928% (0.36 1.0 0.02 0.02) = 0.093%
Peak 38 (7.43, 10.13, 129.71 ppm):
3 chemical-shift based assignments, quality = 0.795, support = 0.996, residual support = 6.98:
O HZ2 TRP 117 - HE1 TRP 117 33.333% * 99.6457% (0.80 10.0 1.00 7.00) = 99.646% kept
HE21 GLN 49 - HE1 TRP 117 33.333% * 0.2006% (0.80 1.0 0.02 0.02) = 0.201%
HN MET 26 - HE1 TRP 117 33.333% * 0.1537% (0.62 1.0 0.02 0.02) = 0.154%
Peak 39 (10.09, 10.10, 129.53 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 40 (7.19, 10.10, 129.53 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 41 (7.92, 7.92, 128.60 ppm):
1 diagonal assignment:
HN LYS+ 120 - HN LYS+ 120 (0.60) kept
Peak 42 (4.10, 7.92, 128.60 ppm):
5 chemical-shift based assignments, quality = 0.469, support = 1.29, residual support = 2.87:
O HA LYS+ 120 - HN LYS+ 120 20.000% * 75.9383% (0.54 10.0 1.38 3.64) = 75.938% kept
O HA LYS+ 119 - HN LYS+ 120 20.000% * 23.8251% (0.24 10.0 1.00 0.43) = 23.825% kept
HA THR 106 - HN LYS+ 120 20.000% * 0.1101% (0.54 1.0 0.02 0.02) = 0.110%
HA LYS+ 34 - HN LYS+ 120 20.000% * 0.0872% (0.43 1.0 0.02 0.02) = 0.087%
HA1 GLY 25 - HN LYS+ 120 20.000% * 0.0392% (0.19 1.0 0.02 0.02) = 0.039%
Peak 43 (1.70, 7.92, 128.60 ppm):
7 chemical-shift based assignments, quality = 0.403, support = 1.59, residual support = 3.36:
O QB LYS+ 120 - HN LYS+ 120 14.286% * 91.3383% (0.41 10.0 1.62 3.64) = 91.338% kept
QB LYS+ 119 - HN LYS+ 120 14.286% * 8.0433% (0.41 1.0 1.42 0.43) = 8.043% kept
QD LYS+ 109 - HN LYS+ 120 14.286% * 0.1567% (0.56 1.0 0.02 0.02) = 0.157%
HB VAL 4 - HN LYS+ 120 14.286% * 0.1516% (0.54 1.0 0.02 0.02) = 0.152%
QB LYS+ 92 - HN LYS+ 120 14.286% * 0.1399% (0.50 1.0 0.02 0.02) = 0.140%
HG LEU 37 - HN LYS+ 120 14.286% * 0.0919% (0.33 1.0 0.02 0.02) = 0.092%
HD2 LYS+ 33 - HN LYS+ 120 14.286% * 0.0783% (0.28 1.0 0.02 0.02) = 0.078%
Peak 44 (1.33, 7.92, 128.60 ppm):
12 chemical-shift based assignments, quality = 0.533, support = 1.52, residual support = 3.09:
QG LYS+ 120 - HN LYS+ 120 8.333% * 84.8481% (0.60 1.74 3.64) = 84.848% kept
QG2 THR 10 - HN LYS+ 120 8.333% * 8.3590% (0.20 0.51 0.02) = 8.359% kept
HB3 LYS+ 21 - HN LYS+ 120 8.333% * 1.3167% (0.21 0.08 0.02) = 1.317% kept
HB3 LEU 35 - HN LYS+ 120 8.333% * 0.9769% (0.60 0.02 0.02) = 0.977%
HG3 LYS+ 58 - HN LYS+ 120 8.333% * 0.9575% (0.59 0.02 0.02) = 0.958%
HG2 LYS+ 20 - HN LYS+ 120 8.333% * 0.9078% (0.56 0.02 0.02) = 0.908%
HB2 LYS+ 20 - HN LYS+ 120 8.333% * 0.6548% (0.41 0.02 0.02) = 0.655%
HB3 LEU 28 - HN LYS+ 120 8.333% * 0.6548% (0.41 0.02 0.02) = 0.655%
HB3 LYS+ 58 - HN LYS+ 120 8.333% * 0.5434% (0.34 0.02 0.02) = 0.543%
QG LYS+ 109 - HN LYS+ 120 8.333% * 0.3124% (0.19 0.02 0.02) = 0.312%
HG3 ARG+ 47 - HN LYS+ 120 8.333% * 0.3124% (0.19 0.02 0.02) = 0.312%
HB3 LEU 7 - HN LYS+ 120 8.333% * 0.1562% (0.10 0.02 0.02) = 0.156%
Peak 45 (4.85, 9.24, 128.32 ppm):
5 chemical-shift based assignments, quality = 0.637, support = 6.76, residual support = 31.4:
O HA ILE 79 - HN HIS 80 20.000% * 81.4865% (0.65 10.0 7.60 35.35) = 81.487% kept
HA THR 10 - HN HIS 80 20.000% * 13.8104% (0.64 1.0 3.46 15.58) = 13.810% kept
HA ASN 12 - HN HIS 80 20.000% * 4.3891% (0.36 1.0 1.98 8.99) = 4.389% kept
HA ASP- 83 - HN HIS 80 20.000% * 0.2434% (0.33 1.0 0.12 0.02) = 0.243%
HA ASP- 54 - HN HIS 80 20.000% * 0.0705% (0.57 1.0 0.02 0.02) = 0.071%
Peak 46 (3.31, 9.24, 128.32 ppm):
4 chemical-shift based assignments, quality = 0.662, support = 6.06, residual support = 90.1:
O HB2 HIS 80 - HN HIS 80 25.000% * 97.4735% (0.67 10.0 6.20 92.39) = 97.474% kept
QB TYR 77 - HN HIS 80 25.000% * 1.5676% (0.47 1.0 0.46 0.02) = 1.568% kept
HA ARG+ 74 - HN HIS 80 25.000% * 0.6153% (0.10 1.0 0.81 0.13) = 0.615%
HD2 ARG+ 74 - HN HIS 80 25.000% * 0.3436% (0.52 1.0 0.09 0.13) = 0.344%
Peak 47 (9.23, 9.24, 128.32 ppm):
1 diagonal assignment:
HN HIS 80 - HN HIS 80 (0.64) kept
Peak 48 (2.60, 9.24, 128.32 ppm):
8 chemical-shift based assignments, quality = 0.665, support = 5.44, residual support = 88.2:
O HB3 HIS 80 - HN HIS 80 12.500% * 95.5147% (0.67 10.0 5.68 92.39) = 95.515% kept
HB3 ASP- 75 - HN HIS 80 12.500% * 2.2067% (0.66 1.0 0.47 0.11) = 2.207% kept
HB3 ASP- 6 - HN HIS 80 12.500% * 1.6704% (0.54 1.0 0.43 0.02) = 1.670% kept
HB3 TYR 5 - HN HIS 80 12.500% * 0.3319% (0.59 1.0 0.08 0.02) = 0.332%
HB3 ASP- 93 - HN HIS 80 12.500% * 0.0930% (0.65 1.0 0.02 0.02) = 0.093%
QE LYS+ 99 - HN HIS 80 12.500% * 0.0736% (0.52 1.0 0.02 0.02) = 0.074%
QB ASN 29 - HN HIS 80 12.500% * 0.0700% (0.49 1.0 0.02 0.02) = 0.070%
QG MET 18 - HN HIS 80 12.500% * 0.0396% (0.28 1.0 0.02 0.02) = 0.040%
Peak 49 (0.72, 9.24, 128.32 ppm):
8 chemical-shift based assignments, quality = 0.486, support = 4.54, residual support = 22.6:
QD1 ILE 79 - HN HIS 80 12.500% * 55.6460% (0.59 6.40 35.35) = 55.646% kept
QG2 THR 10 - HN HIS 80 12.500% * 13.8809% (0.24 3.86 15.58) = 13.881% kept
QD1 LEU 57 - HN HIS 80 12.500% * 9.6331% (0.59 1.11 5.58) = 9.633% kept
QG1 VAL 82 - HN HIS 80 12.500% * 8.8126% (0.28 2.14 1.50) = 8.813% kept
QG2 VAL 73 - HN HIS 80 12.500% * 6.3585% (0.57 0.76 1.71) = 6.358% kept
QG2 ILE 48 - HN HIS 80 12.500% * 4.9129% (0.17 1.97 0.60) = 4.913% kept
QG2 VAL 4 - HN HIS 80 12.500% * 0.6942% (0.59 0.08 0.02) = 0.694%
QD2 LEU 35 - HN HIS 80 12.500% * 0.0618% (0.21 0.02 0.02) = 0.062%
Peak 50 (6.99, 9.24, 128.32 ppm):
2 chemical-shift based assignments, quality = 0.568, support = 6.02, residual support = 75.6:
HD2 HIS 80 - HN HIS 80 50.000% * 78.5151% (0.64 6.62 92.39) = 78.515% kept
QE PHE 51 - HN HIS 80 50.000% * 21.4849% (0.30 3.82 14.40) = 21.485% kept
Peak 51 (0.84, 9.24, 128.32 ppm):
12 chemical-shift based assignments, quality = 0.6, support = 4.85, residual support = 19.4:
QG2 ILE 79 - HN HIS 80 8.333% * 46.0744% (0.67 7.54 35.35) = 46.074% kept
QG2 ILE 9 - HN HIS 80 8.333% * 16.7691% (0.63 2.95 0.88) = 16.769% kept
QG2 THR 10 - HN HIS 80 8.333% * 16.6717% (0.47 3.86 15.58) = 16.672% kept
QD1 ILE 9 - HN HIS 80 8.333% * 5.7974% (0.57 1.13 0.88) = 5.797% kept
QG2 VAL 84 - HN HIS 80 8.333% * 5.7010% (0.68 0.93 1.36) = 5.701% kept
QG1 VAL 84 - HN HIS 80 8.333% * 5.0870% (0.61 0.92 1.36) = 5.087% kept
QD1 LEU 50 - HN HIS 80 8.333% * 3.1839% (0.15 2.32 6.22) = 3.184% kept
QD1 LEU 68 - HN HIS 80 8.333% * 0.3941% (0.38 0.11 0.02) = 0.394%
QG2 VAL 39 - HN HIS 80 8.333% * 0.1167% (0.64 0.02 0.02) = 0.117%
HG LEU 71 - HN HIS 80 8.333% * 0.1139% (0.63 0.02 0.02) = 0.114%
QD2 LEU 37 - HN HIS 80 8.333% * 0.0600% (0.33 0.02 0.02) = 0.060%
QD2 LEU 61 - HN HIS 80 8.333% * 0.0308% (0.17 0.02 0.02) = 0.031%
Peak 52 (5.23, 9.24, 128.32 ppm):
3 chemical-shift based assignments, quality = 0.588, support = 3.48, residual support = 26.2:
HA ALA 81 - HN HIS 80 33.333% * 49.8222% (0.54 3.99 46.68) = 49.822% kept
HA LEU 50 - HN HIS 80 33.333% * 47.1305% (0.65 3.13 6.22) = 47.131% kept
HA TYR 22 - HN HIS 80 33.333% * 3.0473% (0.33 0.40 1.56) = 3.047% kept
Peak 54 (9.41, 9.24, 128.32 ppm):
1 chemical-shift based assignment, quality = 0.188, support = 8.36, residual support = 65.7:
T HN GLN 49 - HN HIS 80 100.000% *100.0000% (0.19 10.00 8.36 65.68) = 100.000% kept
Peak 55 (6.71, 9.24, 128.32 ppm):
2 chemical-shift based assignments, quality = 0.592, support = 2.92, residual support = 13.8:
QD PHE 51 - HN HIS 80 50.000% * 95.5423% (0.59 3.05 14.40) = 95.542% kept
QD TYR 5 - HN HIS 80 50.000% * 4.4577% (0.68 0.12 0.02) = 4.458% kept
Peak 56 (8.69, 9.24, 128.32 ppm):
2 chemical-shift based assignments, quality = 0.618, support = 6.57, residual support = 39.6:
T HN ALA 81 - HN HIS 80 50.000% * 84.6850% (0.61 10.00 7.17 46.68) = 84.685% kept
HN SER 67 - HN HIS 80 50.000% * 15.3150% (0.68 1.00 3.24 0.73) = 15.315% kept
Peak 57 (5.63, 9.24, 128.32 ppm):
1 chemical-shift based assignment, quality = 0.608, support = 5.91, residual support = 92.4:
O HA HIS 80 - HN HIS 80 100.000% *100.0000% (0.61 10.0 5.91 92.39) = 100.000% kept
Peak 58 (1.27, 9.24, 128.32 ppm):
12 chemical-shift based assignments, quality = 0.543, support = 4.99, residual support = 22.5:
HG13 ILE 79 - HN HIS 80 8.333% * 52.5258% (0.63 6.76 35.35) = 52.526% kept
HG LEU 50 - HN HIS 80 8.333% * 23.8655% (0.59 3.27 6.22) = 23.866% kept
QG2 THR 10 - HN HIS 80 8.333% * 15.5002% (0.32 3.86 15.58) = 15.500% kept
HB3 LYS+ 58 - HN HIS 80 8.333% * 2.6835% (0.16 1.33 0.90) = 2.684% kept
QG LYS+ 99 - HN HIS 80 8.333% * 2.4706% (0.63 0.32 0.02) = 2.471% kept
HG12 ILE 48 - HN HIS 80 8.333% * 1.4608% (0.12 0.99 0.60) = 1.461% kept
QG LYS+ 21 - HN HIS 80 8.333% * 1.0427% (0.30 0.28 0.02) = 1.043% kept
QB ALA 116 - HN HIS 80 8.333% * 0.1624% (0.65 0.02 0.02) = 0.162%
HG LEU 31 - HN HIS 80 8.333% * 0.1156% (0.47 0.02 0.02) = 0.116%
HB3 LEU 31 - HN HIS 80 8.333% * 0.1021% (0.41 0.02 0.02) = 0.102%
HB3 LEU 61 - HN HIS 80 8.333% * 0.0375% (0.15 0.02 0.02) = 0.037%
QG LYS+ 92 - HN HIS 80 8.333% * 0.0333% (0.13 0.02 0.02) = 0.033%
Peak 59 (2.26, 9.24, 128.32 ppm):
6 chemical-shift based assignments, quality = 0.609, support = 4.46, residual support = 40.9:
HB2 GLN 49 - HN HIS 80 16.667% * 61.6154% (0.65 6.25 65.68) = 61.615% kept
HB VAL 84 - HN HIS 80 16.667% * 16.9761% (0.61 1.85 1.36) = 16.976% kept
HB3 TYR 22 - HN HIS 80 16.667% * 14.3696% (0.57 1.68 1.56) = 14.370% kept
HG2 MET 46 - HN HIS 80 16.667% * 4.1760% (0.28 0.99 0.10) = 4.176% kept
HG2 GLU- 19 - HN HIS 80 16.667% * 2.8119% (0.36 0.52 0.02) = 2.812% kept
QG GLU- 94 - HN HIS 80 16.667% * 0.0509% (0.17 0.02 0.02) = 0.051%
Peak 60 (5.53, 9.19, 127.38 ppm):
1 chemical-shift based assignment, quality = 0.799, support = 4.22, residual support = 34.2:
HA ILE 9 - HN ILE 79 100.000% *100.0000% (0.80 4.22 34.20) = 100.000% kept
Peak 61 (1.78, 9.19, 127.38 ppm):
9 chemical-shift based assignments, quality = 0.459, support = 3.34, residual support = 34.3:
QB ARG+ 78 - HN ILE 79 11.111% * 53.6856% (0.30 5.62 63.69) = 53.686% kept
HB3 LYS+ 66 - HN ILE 79 11.111% * 19.5073% (0.84 0.74 0.46) = 19.507% kept
QB GLU- 3 - HN ILE 79 11.111% * 13.2075% (0.65 0.65 0.16) = 13.207% kept
HB3 LEU 71 - HN ILE 79 11.111% * 6.4491% (0.16 1.31 0.27) = 6.449% kept
QD1 LEU 71 - HN ILE 79 11.111% * 3.7108% (0.37 0.32 0.27) = 3.711% kept
HD2 LYS+ 20 - HN ILE 79 11.111% * 2.5836% (0.86 0.10 0.02) = 2.584% kept
HB2 LEU 61 - HN ILE 79 11.111% * 0.5593% (0.89 0.02 0.02) = 0.559%
QB LYS+ 109 - HN ILE 79 11.111% * 0.2104% (0.33 0.02 0.02) = 0.210%
HD2 LYS+ 34 - HN ILE 79 11.111% * 0.0865% (0.14 0.02 0.02) = 0.086%
Peak 62 (1.46, 9.19, 127.38 ppm):
5 chemical-shift based assignments, quality = 0.705, support = 5.89, residual support = 100.5:
HG12 ILE 79 - HN ILE 79 20.000% * 46.5536% (0.82 7.16 163.98) = 46.554% kept
HG2 ARG+ 78 - HN ILE 79 20.000% * 27.6470% (0.61 5.71 63.69) = 27.647% kept
HG13 ILE 9 - HN ILE 79 20.000% * 19.1614% (0.50 4.80 34.20) = 19.161% kept
HB3 LYS+ 58 - HN ILE 79 20.000% * 6.3506% (0.88 0.91 0.79) = 6.351% kept
HB2 LYS+ 21 - HN ILE 79 20.000% * 0.2873% (0.37 0.10 0.02) = 0.287%
Peak 63 (5.69, 9.19, 127.38 ppm):
1 chemical-shift based assignment, quality = 0.823, support = 6.53, residual support = 63.7:
O HA ARG+ 78 - HN ILE 79 100.000% *100.0000% (0.82 10.0 6.53 63.69) = 100.000% kept
Peak 64 (9.18, 9.19, 127.38 ppm):
1 diagonal assignment:
HN ILE 79 - HN ILE 79 (0.80) kept
Peak 65 (0.84, 9.19, 127.38 ppm):
13 chemical-shift based assignments, quality = 0.782, support = 6.02, residual support = 78.7:
QG2 ILE 79 - HN ILE 79 7.692% * 30.6023% (0.82 7.30 163.98) = 30.602% kept
QG2 ILE 9 - HN ILE 79 7.692% * 24.9049% (0.88 5.54 34.20) = 24.905% kept
QG2 THR 10 - HN ILE 79 7.692% * 23.9702% (0.63 7.43 60.82) = 23.970% kept
QD1 ILE 9 - HN ILE 79 7.692% * 15.7731% (0.84 3.67 34.20) = 15.773% kept
HG LEU 71 - HN ILE 79 7.692% * 1.5779% (0.71 0.43 0.27) = 1.578% kept
QD2 LEU 61 - HN ILE 79 7.692% * 1.4795% (0.14 2.11 0.02) = 1.480% kept
QG2 VAL 39 - HN ILE 79 7.692% * 1.3458% (0.89 0.30 0.02) = 1.346% kept
QG1 VAL 84 - HN ILE 79 7.692% * 0.0890% (0.87 0.02 0.02) = 0.089%
QG2 VAL 84 - HN ILE 79 7.692% * 0.0859% (0.84 0.02 0.02) = 0.086%
QD1 LEU 68 - HN ILE 79 7.692% * 0.0659% (0.65 0.02 0.02) = 0.066%
QD2 LEU 37 - HN ILE 79 7.692% * 0.0587% (0.58 0.02 0.02) = 0.059%
QD1 LEU 50 - HN ILE 79 7.692% * 0.0310% (0.30 0.02 4.27) = 0.031%
QD1 LEU 7 - HN ILE 79 7.692% * 0.0159% (0.16 0.02 0.11) = 0.016%
Peak 66 (2.02, 9.19, 127.38 ppm):
14 chemical-shift based assignments, quality = 0.834, support = 7.07, residual support = 149.8:
O HB ILE 79 - HN ILE 79 7.143% * 89.2789% (0.89 10.0 7.36 163.98) = 89.279% kept
HB ILE 9 - HN ILE 79 7.143% * 10.0081% (0.40 1.0 4.99 34.20) = 10.008% kept
QB LYS+ 99 - HN ILE 79 7.143% * 0.0893% (0.89 1.0 0.02 0.02) = 0.089%
HB VAL 114 - HN ILE 79 7.143% * 0.0877% (0.87 1.0 0.02 0.02) = 0.088%
QB MET 18 - HN ILE 79 7.143% * 0.0846% (0.84 1.0 0.02 0.15) = 0.085%
HG3 GLU- 60 - HN ILE 79 7.143% * 0.0776% (0.77 1.0 0.02 0.02) = 0.078%
HB VAL 97 - HN ILE 79 7.143% * 0.0747% (0.74 1.0 0.02 0.02) = 0.075%
QG MET 96 - HN ILE 79 7.143% * 0.0684% (0.68 1.0 0.02 0.02) = 0.068%
HG3 MET 46 - HN ILE 79 7.143% * 0.0615% (0.61 1.0 0.02 2.57) = 0.061%
HB3 LYS+ 34 - HN ILE 79 7.143% * 0.0543% (0.54 1.0 0.02 0.02) = 0.054%
HG3 GLN 49 - HN ILE 79 7.143% * 0.0507% (0.50 1.0 0.02 1.82) = 0.051%
QG MET 102 - HN ILE 79 7.143% * 0.0305% (0.30 1.0 0.02 0.02) = 0.031%
HB2 GLU- 19 - HN ILE 79 7.143% * 0.0199% (0.20 1.0 0.02 0.02) = 0.020%
HB3 MET 26 - HN ILE 79 7.143% * 0.0138% (0.14 1.0 0.02 0.02) = 0.014%
Peak 67 (1.29, 9.19, 127.38 ppm):
11 chemical-shift based assignments, quality = 0.518, support = 6.53, residual support = 112.1:
HG13 ILE 79 - HN ILE 79 9.091% * 55.3155% (0.65 6.93 163.98) = 55.315% kept
QG2 THR 10 - HN ILE 79 9.091% * 34.9159% (0.38 7.43 60.82) = 34.916% kept
HG LEU 50 - HN ILE 79 9.091% * 4.2082% (0.20 1.72 4.27) = 4.208% kept
HB3 LYS+ 58 - HN ILE 79 9.091% * 3.1480% (0.28 0.91 0.79) = 3.148% kept
QG LYS+ 21 - HN ILE 79 9.091% * 1.0876% (0.89 0.10 0.02) = 1.088% kept
HB3 LYS+ 21 - HN ILE 79 9.091% * 0.4481% (0.37 0.10 0.02) = 0.448%
HB3 LEU 31 - HN ILE 79 9.091% * 0.2154% (0.87 0.02 0.02) = 0.215%
QG LYS+ 92 - HN ILE 79 9.091% * 0.1836% (0.74 0.02 0.02) = 0.184%
HG12 ILE 48 - HN ILE 79 9.091% * 0.1760% (0.71 0.02 0.02) = 0.176%
QG LYS+ 99 - HN ILE 79 9.091% * 0.1596% (0.65 0.02 0.02) = 0.160%
QB ALA 116 - HN ILE 79 9.091% * 0.1422% (0.58 0.02 0.02) = 0.142%
Peak 68 (1.13, 9.19, 127.38 ppm):
9 chemical-shift based assignments, quality = 0.748, support = 5.75, residual support = 52.2:
QG2 THR 10 - HN ILE 79 11.111% * 46.8453% (0.78 7.43 60.82) = 46.845% kept
HG3 ARG+ 78 - HN ILE 79 11.111% * 36.5845% (0.86 5.24 63.69) = 36.585% kept
QG2 THR 11 - HN ILE 79 11.111% * 8.1862% (0.28 3.66 4.75) = 8.186% kept
HG3 LYS+ 20 - HN ILE 79 11.111% * 3.4744% (0.37 1.17 0.02) = 3.474% kept
HB3 LYS+ 20 - HN ILE 79 11.111% * 2.1917% (0.86 0.31 0.02) = 2.192% kept
QG2 THR 2 - HN ILE 79 11.111% * 1.7343% (0.89 0.24 0.15) = 1.734% kept
HG3 LYS+ 32 - HN ILE 79 11.111% * 0.6994% (0.14 0.63 0.12) = 0.699%
QG2 THR 14 - HN ILE 79 11.111% * 0.1445% (0.89 0.02 0.02) = 0.144%
HB3 LEU 68 - HN ILE 79 11.111% * 0.1397% (0.86 0.02 0.02) = 0.140%
Peak 69 (8.11, 9.19, 127.38 ppm):
7 chemical-shift based assignments, quality = 0.684, support = 2.82, residual support = 3.81:
T HN GLU- 8 - HN ILE 79 14.286% * 59.1918% (0.68 10.00 3.90 6.28) = 59.192% kept
T HN LEU 71 - HN ILE 79 14.286% * 29.2234% (0.61 10.00 1.10 0.27) = 29.223% kept
HN THR 2 - HN ILE 79 14.286% * 8.0276% (0.89 1.00 2.07 0.15) = 8.028% kept
HN LYS+ 119 - HN ILE 79 14.286% * 3.4405% (0.87 1.00 0.91 0.02) = 3.441% kept
HN THR 106 - HN ILE 79 14.286% * 0.0695% (0.80 1.00 0.02 0.02) = 0.069%
HN GLY 25 - HN ILE 79 14.286% * 0.0318% (0.37 1.00 0.02 0.02) = 0.032%
HN ASP- 54 - HN ILE 79 14.286% * 0.0153% (0.18 1.00 0.02 0.02) = 0.015%
Peak 70 (0.71, 9.19, 127.38 ppm):
7 chemical-shift based assignments, quality = 0.758, support = 5.67, residual support = 105.0:
QD1 ILE 79 - HN ILE 79 14.286% * 56.0032% (0.88 6.99 163.98) = 56.003% kept
QG2 THR 10 - HN ILE 79 14.286% * 20.6717% (0.31 7.43 60.82) = 20.672% kept
QG2 VAL 73 - HN ILE 79 14.286% * 10.4412% (0.87 1.32 5.83) = 10.441% kept
QG2 VAL 4 - HN ILE 79 14.286% * 6.1181% (0.88 0.76 0.02) = 6.118% kept
QD1 LEU 57 - HN ILE 79 14.286% * 4.9579% (0.88 0.62 0.02) = 4.958% kept
QG1 VAL 82 - HN ILE 79 14.286% * 1.7829% (0.58 0.34 1.83) = 1.783% kept
QD2 LEU 35 - HN ILE 79 14.286% * 0.0250% (0.14 0.02 0.02) = 0.025%
Peak 71 (4.85, 9.19, 127.38 ppm):
5 chemical-shift based assignments, quality = 0.849, support = 6.91, residual support = 143.3:
O HA ILE 79 - HN ILE 79 20.000% * 81.0987% (0.86 10.0 7.60 163.98) = 81.099% kept
HA THR 10 - HN ILE 79 20.000% * 16.9968% (0.84 1.0 4.28 60.82) = 16.997% kept
HA ASN 12 - HN ILE 79 20.000% * 1.7934% (0.47 1.0 0.81 0.02) = 1.793% kept
HA ASP- 54 - HN ILE 79 20.000% * 0.0702% (0.74 1.0 0.02 0.02) = 0.070%
HA ASP- 83 - HN ILE 79 20.000% * 0.0409% (0.43 1.0 0.02 0.02) = 0.041%
Peak 72 (9.45, 9.19, 127.38 ppm):
1 chemical-shift based assignment, quality = 0.612, support = 9.78, residual support = 60.8:
T HN THR 10 - HN ILE 79 100.000% *100.0000% (0.61 10.00 9.78 60.82) = 100.000% kept
Peak 73 (1.89, 9.19, 127.38 ppm):
12 chemical-shift based assignments, quality = 0.723, support = 0.304, residual support = 0.211:
HG3 GLU- 3 - HN ILE 79 8.333% * 62.0933% (0.89 0.41 0.16) = 62.093% kept
HB2 LYS+ 66 - HN ILE 79 8.333% * 13.5643% (0.43 0.18 0.46) = 13.564% kept
HB2 LYS+ 58 - HN ILE 79 8.333% * 5.9262% (0.12 0.29 0.79) = 5.926% kept
QB GLU- 60 - HN ILE 79 8.333% * 3.5476% (0.28 0.08 0.02) = 3.548% kept
QB GLU- 101 - HN ILE 79 8.333% * 2.9162% (0.86 0.02 0.02) = 2.916% kept
QB GLU- 89 - HN ILE 79 8.333% * 2.6211% (0.77 0.02 0.02) = 2.621% kept
HB VAL 39 - HN ILE 79 8.333% * 2.4196% (0.71 0.02 0.02) = 2.420% kept
HB3 LYS+ 33 - HN ILE 79 8.333% * 2.1942% (0.65 0.02 0.02) = 2.194% kept
QB GLU- 98 - HN ILE 79 8.333% * 1.9548% (0.58 0.02 0.02) = 1.955% kept
QB GLU- 94 - HN ILE 79 8.333% * 1.1341% (0.33 0.02 0.02) = 1.134% kept
HB2 LYS+ 69 - HN ILE 79 8.333% * 1.0307% (0.30 0.02 0.02) = 1.031% kept
HB3 GLN 56 - HN ILE 79 8.333% * 0.5980% (0.18 0.02 0.02) = 0.598%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 74 (5.12, 9.19, 127.38 ppm):
3 chemical-shift based assignments, quality = 0.806, support = 1.21, residual support = 5.42:
HA THR 11 - HN ILE 79 33.333% * 76.0051% (0.89 1.44 4.75) = 76.005% kept
HA PHE 51 - HN ILE 79 33.333% * 15.4886% (0.43 0.60 10.28) = 15.489% kept
HA MET 46 - HN ILE 79 33.333% * 8.5062% (0.74 0.19 2.57) = 8.506% kept
Peak 75 (7.66, 7.66, 127.19 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 78 (4.65, 7.66, 127.19 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 79 (1.21, 7.66, 127.19 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 80 (3.23, 7.66, 127.19 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 83 (5.10, 9.06, 127.03 ppm):
2 chemical-shift based assignments, quality = 0.365, support = 6.58, residual support = 70.5:
O HA MET 46 - HN ARG+ 47 50.000% * 99.9491% (0.37 10.0 6.58 70.54) = 99.949% kept
HA THR 11 - HN ARG+ 47 50.000% * 0.0509% (0.19 1.0 0.02 0.88) = 0.051%
Peak 84 (9.06, 9.06, 127.03 ppm):
1 diagonal assignment:
HN ARG+ 47 - HN ARG+ 47 (0.58) kept
Peak 85 (1.65, 9.06, 127.03 ppm):
13 chemical-shift based assignments, quality = 0.474, support = 6.41, residual support = 163.1:
O HB2 ARG+ 47 - HN ARG+ 47 7.692% * 98.3803% (0.48 10.0 6.51 165.79) = 98.380% kept
HB3 LYS+ 58 - HN ARG+ 47 7.692% * 0.6627% (0.10 1.0 0.66 1.81) = 0.663%
QD LYS+ 119 - HN ARG+ 47 7.692% * 0.1218% (0.60 1.0 0.02 0.02) = 0.122%
HB2 LEU 7 - HN ARG+ 47 7.692% * 0.1162% (0.57 1.0 0.02 0.02) = 0.116%
QD LYS+ 120 - HN ARG+ 47 7.692% * 0.1162% (0.57 1.0 0.02 0.02) = 0.116%
QD LYS+ 92 - HN ARG+ 47 7.692% * 0.1134% (0.56 1.0 0.02 0.02) = 0.113%
HG LEU 7 - HN ARG+ 47 7.692% * 0.0984% (0.48 1.0 0.02 0.02) = 0.098%
QB LYS+ 118 - HN ARG+ 47 7.692% * 0.0892% (0.44 1.0 0.02 0.02) = 0.089%
QD LYS+ 99 - HN ARG+ 47 7.692% * 0.0745% (0.37 1.0 0.02 0.02) = 0.075%
HG2 LYS+ 34 - HN ARG+ 47 7.692% * 0.0745% (0.37 1.0 0.02 0.02) = 0.075%
HD3 LYS+ 34 - HN ARG+ 47 7.692% * 0.0646% (0.32 1.0 0.02 0.02) = 0.065%
HD3 LYS+ 33 - HN ARG+ 47 7.692% * 0.0461% (0.23 1.0 0.02 0.02) = 0.046%
HB VAL 73 - HN ARG+ 47 7.692% * 0.0419% (0.21 1.0 0.02 0.02) = 0.042%
Peak 86 (1.53, 9.06, 127.03 ppm):
9 chemical-shift based assignments, quality = 0.406, support = 0.513, residual support = 0.687:
HB3 LYS+ 58 - HN ARG+ 47 11.111% * 24.4542% (0.44 0.66 1.81) = 24.454% kept
QD LYS+ 21 - HN ARG+ 47 11.111% * 21.5359% (0.50 0.51 0.12) = 21.536% kept
HG LEU 61 - HN ARG+ 47 11.111% * 16.3187% (0.37 0.53 0.96) = 16.319% kept
HD3 LYS+ 20 - HN ARG+ 47 11.111% * 14.2270% (0.37 0.46 0.02) = 14.227% kept
QD LYS+ 32 - HN ARG+ 47 11.111% * 10.3959% (0.37 0.34 0.02) = 10.396% kept
HG12 ILE 9 - HN ARG+ 47 11.111% * 6.9540% (0.12 0.70 0.82) = 6.954% kept
HG2 LYS+ 66 - HN ARG+ 47 11.111% * 4.6148% (0.56 0.10 0.02) = 4.615% kept
QD LYS+ 118 - HN ARG+ 47 11.111% * 1.0078% (0.60 0.02 0.02) = 1.008% kept
HB3 LYS+ 69 - HN ARG+ 47 11.111% * 0.4917% (0.29 0.02 0.02) = 0.492%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 87 (8.62, 9.06, 127.03 ppm):
5 chemical-shift based assignments, quality = 0.568, support = 6.95, residual support = 17.1:
T HN VAL 82 - HN ARG+ 47 20.000% * 82.4547% (0.58 10.00 8.03 20.59) = 82.455% kept
HN LEU 61 - HN ARG+ 47 20.000% * 8.7284% (0.58 1.00 2.12 0.96) = 8.728% kept
HN LEU 57 - HN ARG+ 47 20.000% * 6.4819% (0.44 1.00 2.09 0.13) = 6.482% kept
HN MET 1 - HN ARG+ 47 20.000% * 1.6218% (0.59 1.00 0.39 0.02) = 1.622% kept
HN GLU- 19 - HN ARG+ 47 20.000% * 0.7131% (0.12 1.00 0.84 0.22) = 0.713%
Peak 88 (1.84, 9.06, 127.03 ppm):
9 chemical-shift based assignments, quality = 0.34, support = 4.39, residual support = 40.5:
HB3 MET 46 - HN ARG+ 47 11.111% * 50.8530% (0.27 7.27 70.54) = 50.853% kept
HB VAL 82 - HN ARG+ 47 11.111% * 22.3014% (0.37 2.36 20.59) = 22.301% kept
HG2 LYS+ 32 - HN ARG+ 47 11.111% * 11.7525% (0.59 0.77 0.02) = 11.753% kept
QB LYS+ 32 - HN ARG+ 47 11.111% * 5.7157% (0.37 0.60 0.02) = 5.716% kept
HB2 LYS+ 58 - HN ARG+ 47 11.111% * 3.6029% (0.15 0.93 1.81) = 3.603% kept
HG LEU 35 - HN ARG+ 47 11.111% * 1.9867% (0.39 0.20 0.02) = 1.987% kept
HB2 LEU 35 - HN ARG+ 47 11.111% * 1.8379% (0.39 0.18 0.02) = 1.838% kept
HB2 LEU 50 - HN ARG+ 47 11.111% * 1.7734% (0.60 0.11 0.16) = 1.773% kept
HG3 PRO 17 - HN ARG+ 47 11.111% * 0.1765% (0.34 0.02 0.02) = 0.177%
Peak 89 (2.00, 9.06, 127.03 ppm):
12 chemical-shift based assignments, quality = 0.499, support = 5.02, residual support = 52.1:
HG3 MET 46 - HN ARG+ 47 8.333% * 73.6458% (0.50 6.57 70.54) = 73.646% kept
HB ILE 9 - HN ARG+ 47 8.333% * 11.4009% (0.59 0.87 0.82) = 11.401% kept
HB2 GLU- 19 - HN ARG+ 47 8.333% * 9.7396% (0.58 0.75 0.22) = 9.740% kept
HB ILE 79 - HN ARG+ 47 8.333% * 2.3453% (0.19 0.57 1.90) = 2.345% kept
QB MET 18 - HN ARG+ 47 8.333% * 0.9679% (0.12 0.36 0.02) = 0.968%
HB3 MET 26 - HN ARG+ 47 8.333% * 0.9476% (0.54 0.08 0.02) = 0.948%
QG MET 102 - HN ARG+ 47 8.333% * 0.2684% (0.60 0.02 0.02) = 0.268%
HB3 LYS+ 34 - HN ARG+ 47 8.333% * 0.2407% (0.54 0.02 0.02) = 0.241%
HG3 GLU- 60 - HN ARG+ 47 8.333% * 0.1737% (0.39 0.02 0.02) = 0.174%
HG2 PRO 17 - HN ARG+ 47 8.333% * 0.1204% (0.27 0.02 0.02) = 0.120%
QB LYS+ 99 - HN ARG+ 47 8.333% * 0.0829% (0.19 0.02 0.02) = 0.083%
HB VAL 114 - HN ARG+ 47 8.333% * 0.0669% (0.15 0.02 0.02) = 0.067%
Peak 90 (0.85, 9.06, 127.03 ppm):
12 chemical-shift based assignments, quality = 0.452, support = 4.9, residual support = 14.5:
QG2 THR 10 - HN ARG+ 47 8.333% * 29.4567% (0.44 8.06 31.33) = 29.457% kept
QG1 VAL 84 - HN ARG+ 47 8.333% * 17.3111% (0.56 3.78 13.60) = 17.311% kept
QG2 VAL 84 - HN ARG+ 47 8.333% * 16.2575% (0.39 5.06 13.60) = 16.257% kept
QG2 ILE 9 - HN ARG+ 47 8.333% * 14.0822% (0.54 3.16 0.82) = 14.082% kept
QG2 ILE 79 - HN ARG+ 47 8.333% * 11.4380% (0.37 3.80 1.90) = 11.438% kept
QD1 ILE 9 - HN ARG+ 47 8.333% * 5.3557% (0.58 1.12 0.82) = 5.356% kept
HG LEU 71 - HN ARG+ 47 8.333% * 4.8710% (0.27 2.19 7.38) = 4.871% kept
QD1 LEU 50 - HN ARG+ 47 8.333% * 0.9058% (0.41 0.27 0.16) = 0.906%
QD1 LEU 68 - HN ARG+ 47 8.333% * 0.0973% (0.59 0.02 0.02) = 0.097%
QD2 LEU 37 - HN ARG+ 47 8.333% * 0.0939% (0.57 0.02 0.02) = 0.094%
QG2 VAL 39 - HN ARG+ 47 8.333% * 0.0861% (0.52 0.02 0.02) = 0.086%
QD1 LEU 7 - HN ARG+ 47 8.333% * 0.0445% (0.27 0.02 0.02) = 0.045%
Peak 91 (0.68, 9.06, 127.03 ppm):
7 chemical-shift based assignments, quality = 0.286, support = 5.46, residual support = 22.0:
QG1 VAL 82 - HN ARG+ 47 14.286% * 49.3493% (0.41 4.38 20.59) = 49.349% kept
QG2 THR 10 - HN ARG+ 47 14.286% * 37.4100% (0.17 8.06 31.33) = 37.410% kept
QD1 LEU 31 - HN ARG+ 47 14.286% * 9.8603% (0.13 2.70 0.63) = 9.860% kept
QD1 ILE 79 - HN ARG+ 47 14.286% * 1.9898% (0.15 0.49 1.90) = 1.990% kept
QD1 LEU 57 - HN ARG+ 47 14.286% * 1.2175% (0.15 0.30 0.13) = 1.217% kept
QG2 VAL 73 - HN ARG+ 47 14.286% * 0.0913% (0.17 0.02 0.02) = 0.091%
QG2 VAL 4 - HN ARG+ 47 14.286% * 0.0819% (0.15 0.02 0.02) = 0.082%
Peak 92 (2.24, 9.06, 127.03 ppm):
7 chemical-shift based assignments, quality = 0.531, support = 5.79, residual support = 59.4:
HG2 MET 46 - HN ARG+ 47 14.286% * 82.8613% (0.60 6.73 70.54) = 82.861% kept
HB VAL 84 - HN ARG+ 47 14.286% * 5.6728% (0.13 2.07 13.60) = 5.673% kept
HG2 GLN 49 - HN ARG+ 47 14.286% * 5.1410% (0.34 0.74 3.25) = 5.141% kept
HB3 TYR 22 - HN ARG+ 47 14.286% * 3.0116% (0.11 1.39 0.18) = 3.012% kept
HG2 PRO 23 - HN ARG+ 47 14.286% * 2.4420% (0.21 0.58 0.02) = 2.442% kept
HB2 GLN 49 - HN ARG+ 47 14.286% * 0.6435% (0.19 0.17 3.25) = 0.644%
QG GLU- 94 - HN ARG+ 47 14.286% * 0.2277% (0.56 0.02 0.02) = 0.228%
Peak 93 (4.66, 9.06, 127.03 ppm):
7 chemical-shift based assignments, quality = 0.551, support = 7.34, residual support = 160.7:
O HA ARG+ 47 - HN ARG+ 47 14.286% * 96.9380% (0.56 10.0 7.56 165.79) = 96.938% kept
HA LEU 61 - HN ARG+ 47 14.286% * 1.2726% (0.60 1.0 0.24 0.96) = 1.273% kept
HA PRO 17 - HN ARG+ 47 14.286% * 1.1806% (0.34 1.0 0.40 0.02) = 1.181% kept
HA ASP- 15 - HN ARG+ 47 14.286% * 0.4460% (0.25 1.0 0.21 0.11) = 0.446%
HA SER 67 - HN ARG+ 47 14.286% * 0.1050% (0.60 1.0 0.02 0.02) = 0.105%
HA MET 18 - HN ARG+ 47 14.286% * 0.0394% (0.23 1.0 0.02 0.02) = 0.039%
HA SER 27 - HN ARG+ 47 14.286% * 0.0184% (0.11 1.0 0.02 0.02) = 0.018%
Peak 94 (4.86, 9.06, 127.03 ppm):
4 chemical-shift based assignments, quality = 0.468, support = 1.66, residual support = 10.5:
HA ASP- 83 - HN ARG+ 47 25.000% * 59.3265% (0.59 1.66 1.02) = 59.327% kept
HA THR 10 - HN ARG+ 47 25.000% * 31.1225% (0.25 2.08 31.33) = 31.123% kept
HA ILE 79 - HN ARG+ 47 25.000% * 8.8779% (0.46 0.32 1.90) = 8.878% kept
HA ASP- 54 - HN ARG+ 47 25.000% * 0.6730% (0.56 0.02 0.02) = 0.673%
Peak 95 (5.26, 9.06, 127.03 ppm):
2 chemical-shift based assignments, quality = 0.337, support = 2.67, residual support = 4.35:
HA ALA 81 - HN ARG+ 47 50.000% * 76.9090% (0.29 3.29 5.61) = 76.909% kept
HA TYR 22 - HN ARG+ 47 50.000% * 23.0910% (0.48 0.60 0.18) = 23.091% kept
Peak 96 (1.35, 9.06, 127.03 ppm):
12 chemical-shift based assignments, quality = 0.458, support = 6.53, residual support = 112.5:
HG3 ARG+ 47 - HN ARG+ 47 8.333% * 63.8570% (0.57 7.44 165.79) = 63.857% kept
QG2 THR 10 - HN ARG+ 47 8.333% * 20.6809% (0.17 8.06 31.33) = 20.681% kept
HB2 LYS+ 20 - HN ARG+ 47 8.333% * 6.1564% (0.58 0.70 0.02) = 6.156% kept
HB3 LYS+ 58 - HN ARG+ 47 8.333% * 3.8459% (0.39 0.66 1.81) = 3.846% kept
HG3 LYS+ 58 - HN ARG+ 47 8.333% * 3.3801% (0.19 1.21 1.81) = 3.380% kept
HG2 LYS+ 20 - HN ARG+ 47 8.333% * 1.3034% (0.15 0.58 0.02) = 1.303% kept
HB3 LEU 28 - HN ARG+ 47 8.333% * 0.1751% (0.58 0.02 0.13) = 0.175%
QG LYS+ 109 - HN ARG+ 47 8.333% * 0.1717% (0.57 0.02 0.02) = 0.172%
HB3 LEU 7 - HN ARG+ 47 8.333% * 0.1387% (0.46 0.02 0.02) = 0.139%
QG LYS+ 120 - HN ARG+ 47 8.333% * 0.1174% (0.39 0.02 0.02) = 0.117%
HB3 LEU 35 - HN ARG+ 47 8.333% * 0.1174% (0.39 0.02 0.02) = 0.117%
HG LEU 28 - HN ARG+ 47 8.333% * 0.0560% (0.19 0.02 0.13) = 0.056%
Peak 97 (7.25, 9.06, 127.03 ppm):
4 chemical-shift based assignments, quality = 0.579, support = 6.54, residual support = 66.9:
HN MET 46 - HN ARG+ 47 25.000% * 94.9042% (0.60 6.86 70.54) = 94.904% kept
HN ASP- 63 - HN ARG+ 47 25.000% * 3.5481% (0.17 0.92 0.02) = 3.548% kept
QD PHE 16 - HN ARG+ 47 25.000% * 1.5049% (0.21 0.32 0.02) = 1.505% kept
QE PHE 91 - HN ARG+ 47 25.000% * 0.0428% (0.09 0.02 0.12) = 0.043%
Peak 98 (1.04, 9.06, 127.03 ppm):
4 chemical-shift based assignments, quality = 0.567, support = 7.22, residual support = 28.1:
QG2 THR 10 - HN ARG+ 47 25.000% * 88.1282% (0.60 8.06 31.33) = 88.128% kept
QD2 LEU 71 - HN ARG+ 47 25.000% * 6.4147% (0.34 1.03 7.38) = 6.415% kept
HB3 LEU 50 - HN ARG+ 47 25.000% * 5.3958% (0.34 0.87 0.16) = 5.396% kept
QG2 THR 62 - HN ARG+ 47 25.000% * 0.0612% (0.17 0.02 0.02) = 0.061%
Peak 99 (0.72, 8.61, 126.56 ppm):
8 chemical-shift based assignments, quality = 0.721, support = 6.14, residual support = 184.8:
QD1 LEU 57 - HN LEU 57 12.500% * 74.1945% (0.77 7.98 248.52) = 74.195% kept
QD1 ILE 79 - HN LEU 57 12.500% * 6.2795% (0.77 0.68 0.02) = 6.280% kept
QG2 VAL 73 - HN LEU 57 12.500% * 5.9817% (0.74 0.67 0.35) = 5.982% kept
QG2 ILE 48 - HN LEU 57 12.500% * 4.3280% (0.22 1.62 1.70) = 4.328% kept
QG2 THR 10 - HN LEU 57 12.500% * 4.1951% (0.32 1.09 7.03) = 4.195% kept
QG2 VAL 4 - HN LEU 57 12.500% * 3.6957% (0.77 0.40 0.02) = 3.696% kept
QG1 VAL 82 - HN LEU 57 12.500% * 1.2593% (0.37 0.29 0.83) = 1.259% kept
QD2 LEU 35 - HN LEU 57 12.500% * 0.0661% (0.27 0.02 0.14) = 0.066%
Peak 100 (1.17, 8.61, 126.56 ppm):
7 chemical-shift based assignments, quality = 0.86, support = 7.58, residual support = 224.7:
O HB3 LEU 57 - HN LEU 57 14.286% * 90.2151% (0.88 10.0 8.29 248.52) = 90.215% kept
QG2 THR 10 - HN LEU 57 14.286% * 3.8571% (0.69 1.0 1.09 7.03) = 3.857% kept
HG2 ARG+ 74 - HN LEU 57 14.286% * 3.7146% (0.86 1.0 0.85 4.71) = 3.715% kept
HG13 ILE 48 - HN LEU 57 14.286% * 2.0245% (0.30 1.0 1.30 1.70) = 2.025% kept
QG2 THR 111 - HN LEU 57 14.286% * 0.0892% (0.87 1.0 0.02 0.02) = 0.089%
QG LYS+ 118 - HN LEU 57 14.286% * 0.0515% (0.50 1.0 0.02 0.02) = 0.052%
QG2 THR 42 - HN LEU 57 14.286% * 0.0479% (0.47 1.0 0.02 0.02) = 0.048%
Peak 101 (1.58, 8.61, 126.56 ppm):
10 chemical-shift based assignments, quality = 0.804, support = 7.14, residual support = 209.9:
O HB2 LEU 57 - HN LEU 57 10.000% * 67.8388% (0.84 10.0 8.35 248.52) = 67.839% kept
QD LYS+ 58 - HN LEU 57 10.000% * 18.2894% (0.89 1.0 5.10 148.96) = 18.289% kept
HB3 LYS+ 58 - HN LEU 57 10.000% * 8.9787% (0.40 1.0 5.60 148.96) = 8.979% kept
HG2 ARG+ 47 - HN LEU 57 10.000% * 3.0555% (0.89 1.0 0.85 0.13) = 3.056% kept
HB3 GLN 49 - HN LEU 57 10.000% * 1.6096% (0.50 1.0 0.79 39.82) = 1.610% kept
QB ARG+ 115 - HN LEU 57 10.000% * 0.0703% (0.87 1.0 0.02 0.02) = 0.070%
HG3 LYS+ 34 - HN LEU 57 10.000% * 0.0678% (0.84 1.0 0.02 0.18) = 0.068%
QD LYS+ 66 - HN LEU 57 10.000% * 0.0377% (0.47 1.0 0.02 0.02) = 0.038%
QD LYS+ 69 - HN LEU 57 10.000% * 0.0322% (0.40 1.0 0.02 0.02) = 0.032%
HB3 LEU 37 - HN LEU 57 10.000% * 0.0199% (0.25 1.0 0.02 0.02) = 0.020%
Peak 102 (4.41, 8.61, 126.56 ppm):
9 chemical-shift based assignments, quality = 0.869, support = 7.16, residual support = 68.6:
O HA GLN 56 - HN LEU 57 11.111% * 79.5452% (0.87 10.0 7.76 57.40) = 79.545% kept
HA1 GLY 59 - HN LEU 57 11.111% * 19.9123% (0.88 1.0 4.95 115.20) = 19.912% kept
HA ASP- 70 - HN LEU 57 11.111% * 0.2399% (0.47 1.0 0.11 0.02) = 0.240%
HB THR 42 - HN LEU 57 11.111% * 0.0749% (0.82 1.0 0.02 0.02) = 0.075%
HA SER 113 - HN LEU 57 11.111% * 0.0650% (0.71 1.0 0.02 0.02) = 0.065%
HA SER 103 - HN LEU 57 11.111% * 0.0557% (0.61 1.0 0.02 0.02) = 0.056%
HA TYR 107 - HN LEU 57 11.111% * 0.0525% (0.58 1.0 0.02 0.02) = 0.052%
HA ASP- 30 - HN LEU 57 11.111% * 0.0364% (0.40 1.0 0.02 0.02) = 0.036%
HA ARG+ 110 - HN LEU 57 11.111% * 0.0181% (0.20 1.0 0.02 0.02) = 0.018%
Peak 103 (8.60, 8.61, 126.56 ppm):
1 diagonal assignment:
HN LEU 57 - HN LEU 57 (0.87) kept
Peak 104 (3.42, 8.61, 126.56 ppm):
1 chemical-shift based assignment, quality = 0.611, support = 8.19, residual support = 248.5:
O HA LEU 57 - HN LEU 57 100.000% *100.0000% (0.61 10.0 8.19 248.52) = 100.000% kept
Peak 105 (1.92, 8.61, 126.56 ppm):
7 chemical-shift based assignments, quality = 0.873, support = 6.81, residual support = 56.4:
HB3 GLN 56 - HN LEU 57 14.286% * 98.1984% (0.89 6.94 57.40) = 98.198% kept
HB3 LYS+ 33 - HN LEU 57 14.286% * 0.9323% (0.54 0.11 0.02) = 0.932%
QB GLU- 94 - HN LEU 57 14.286% * 0.2613% (0.82 0.02 0.02) = 0.261%
HB2 LYS+ 66 - HN LEU 57 14.286% * 0.2364% (0.74 0.02 0.02) = 0.236%
HB3 GLU- 19 - HN LEU 57 14.286% * 0.2056% (0.65 0.02 0.44) = 0.206%
HB2 LEU 71 - HN LEU 57 14.286% * 0.1164% (0.37 0.02 0.17) = 0.116%
HG3 GLU- 3 - HN LEU 57 14.286% * 0.0496% (0.16 0.02 0.02) = 0.050%
Peak 106 (7.00, 8.61, 126.56 ppm):
2 chemical-shift based assignments, quality = 0.745, support = 6.13, residual support = 95.0:
QE PHE 51 - HN LEU 57 50.000% * 84.0529% (0.80 6.87 111.98) = 84.053% kept
HD2 HIS 80 - HN LEU 57 50.000% * 15.9471% (0.47 2.22 5.58) = 15.947% kept
Peak 107 (0.13, 8.61, 126.56 ppm):
1 chemical-shift based assignment, quality = 0.841, support = 8.23, residual support = 248.5:
QD2 LEU 57 - HN LEU 57 100.000% *100.0000% (0.84 8.23 248.52) = 100.000% kept
Peak 108 (2.10, 8.61, 126.56 ppm):
4 chemical-shift based assignments, quality = 0.837, support = 7.04, residual support = 57.1:
HG3 GLN 56 - HN LEU 57 25.000% * 99.4826% (0.84 7.08 57.40) = 99.483% kept
HB2 LEU 28 - HN LEU 57 25.000% * 0.2944% (0.88 0.02 0.02) = 0.294%
HB VAL 43 - HN LEU 57 25.000% * 0.1115% (0.33 0.02 0.02) = 0.111%
HB2 LYS+ 34 - HN LEU 57 25.000% * 0.1115% (0.33 0.02 0.18) = 0.111%
Peak 109 (0.96, 8.61, 126.56 ppm):
5 chemical-shift based assignments, quality = 0.668, support = 6.55, residual support = 189.7:
HG LEU 57 - HN LEU 57 20.000% * 75.7675% (0.65 8.28 248.52) = 75.767% kept
QG2 THR 10 - HN LEU 57 20.000% * 13.2542% (0.86 1.09 7.03) = 13.254% kept
HG3 ARG+ 74 - HN LEU 57 20.000% * 10.7351% (0.61 1.24 4.71) = 10.735% kept
QG2 VAL 43 - HN LEU 57 20.000% * 0.1731% (0.61 0.02 0.02) = 0.173%
QG2 THR 41 - HN LEU 57 20.000% * 0.0701% (0.25 0.02 0.02) = 0.070%
Peak 110 (6.71, 8.61, 126.56 ppm):
2 chemical-shift based assignments, quality = 0.737, support = 5.75, residual support = 95.7:
QD PHE 51 - HN LEU 57 50.000% * 85.4030% (0.71 6.58 111.98) = 85.403% kept
QD TYR 5 - HN LEU 57 50.000% * 14.5970% (0.88 0.91 0.53) = 14.597% kept
Peak 113 (2.31, 8.61, 126.56 ppm):
1 chemical-shift based assignment, quality = 0.881, support = 7.31, residual support = 57.4:
HG2 GLN 56 - HN LEU 57 100.000% *100.0000% (0.88 7.31 57.40) = 100.000% kept
Peak 114 (9.38, 9.38, 126.12 ppm):
1 diagonal assignment:
HN GLN 49 - HN GLN 49 (0.79) kept
Peak 115 (4.94, 9.38, 126.12 ppm):
3 chemical-shift based assignments, quality = 0.837, support = 5.73, residual support = 51.6:
O HA ILE 48 - HN GLN 49 33.333% * 96.8485% (0.84 10.0 5.90 53.26) = 96.849% kept
HA ASP- 6 - HN GLN 49 33.333% * 1.8871% (0.49 1.0 0.66 0.65) = 1.887% kept
HA GLU- 19 - HN GLN 49 33.333% * 1.2643% (0.92 1.0 0.24 0.21) = 1.264% kept
Peak 116 (2.24, 9.38, 126.12 ppm):
7 chemical-shift based assignments, quality = 0.474, support = 5.99, residual support = 141.2:
O HB2 GLN 49 - HN GLN 49 14.286% * 72.8348% (0.49 10.0 6.30 156.11) = 72.835% kept
HG2 GLN 49 - HN GLN 49 14.286% * 17.5637% (0.32 1.0 7.44 156.11) = 17.564% kept
HG2 MET 46 - HN GLN 49 14.286% * 5.4419% (0.84 1.0 0.88 0.63) = 5.442% kept
HB3 TYR 22 - HN GLN 49 14.286% * 2.9974% (0.32 1.0 1.27 0.34) = 2.997% kept
HG2 PRO 23 - HN GLN 49 14.286% * 1.0047% (0.16 1.0 0.83 0.56) = 1.005% kept
QG GLU- 94 - HN GLN 49 14.286% * 0.1005% (0.68 1.0 0.02 0.02) = 0.101%
HB VAL 84 - HN GLN 49 14.286% * 0.0569% (0.39 1.0 0.02 0.02) = 0.057%
Peak 117 (0.74, 9.38, 126.12 ppm):
8 chemical-shift based assignments, quality = 0.674, support = 5.02, residual support = 32.2:
QG2 ILE 48 - HN GLN 49 12.500% * 56.0147% (0.89 6.41 53.26) = 56.015% kept
QG2 THR 10 - HN GLN 49 12.500% * 17.8809% (0.38 4.73 3.77) = 17.881% kept
QD1 LEU 61 - HN GLN 49 12.500% * 9.8720% (0.46 2.20 2.38) = 9.872% kept
QD1 ILE 79 - HN GLN 49 12.500% * 6.5858% (0.16 4.07 1.82) = 6.586% kept
QD2 LEU 35 - HN GLN 49 12.500% * 4.9162% (0.92 0.54 0.02) = 4.916% kept
QD1 LEU 57 - HN GLN 49 12.500% * 3.3594% (0.16 2.08 39.82) = 3.359% kept
QG2 VAL 73 - HN GLN 49 12.500% * 0.9748% (0.15 0.68 0.02) = 0.975%
QG2 VAL 4 - HN GLN 49 12.500% * 0.3962% (0.16 0.24 0.02) = 0.396%
Peak 118 (1.61, 9.38, 126.12 ppm):
13 chemical-shift based assignments, quality = 0.619, support = 6.9, residual support = 135.4:
O HB3 GLN 49 - HN GLN 49 7.692% * 85.8748% (0.68 10.0 7.64 156.11) = 85.875% kept
HB3 LYS+ 58 - HN GLN 49 7.692% * 5.0438% (0.29 1.0 2.79 1.10) = 5.044% kept
HG2 ARG+ 47 - HN GLN 49 7.692% * 3.2121% (0.19 1.0 2.75 3.25) = 3.212% kept
HB2 LEU 57 - HN GLN 49 7.692% * 2.8812% (0.29 1.0 1.58 39.82) = 2.881% kept
HB2 ARG+ 47 - HN GLN 49 7.692% * 2.5233% (0.16 1.0 2.44 3.25) = 2.523% kept
HB3 LEU 37 - HN GLN 49 7.692% * 0.1141% (0.91 1.0 0.02 0.02) = 0.114%
QD LYS+ 66 - HN GLN 49 7.692% * 0.0904% (0.72 1.0 0.02 0.02) = 0.090%
HB VAL 73 - HN GLN 49 7.692% * 0.0670% (0.53 1.0 0.02 0.02) = 0.067%
HD3 LYS+ 33 - HN GLN 49 7.692% * 0.0622% (0.49 1.0 0.02 0.02) = 0.062%
HD3 LYS+ 34 - HN GLN 49 7.692% * 0.0444% (0.35 1.0 0.02 0.02) = 0.044%
HG2 LYS+ 34 - HN GLN 49 7.692% * 0.0365% (0.29 1.0 0.02 0.02) = 0.037%
QB ARG+ 115 - HN GLN 49 7.692% * 0.0295% (0.23 1.0 0.02 0.02) = 0.029%
QD LYS+ 58 - HN GLN 49 7.692% * 0.0207% (0.16 1.0 0.02 1.10) = 0.021%
Peak 119 (5.24, 9.38, 126.12 ppm):
3 chemical-shift based assignments, quality = 0.82, support = 5.57, residual support = 22.9:
HA ALA 81 - HN GLN 49 33.333% * 57.3623% (0.94 6.35 11.67) = 57.362% kept
HA LEU 50 - HN GLN 49 33.333% * 32.2881% (0.61 5.53 50.18) = 32.288% kept
HA TYR 22 - HN GLN 49 33.333% * 10.3496% (0.82 1.32 0.34) = 10.350% kept
Peak 120 (4.84, 9.38, 126.12 ppm):
5 chemical-shift based assignments, quality = 0.804, support = 1.66, residual support = 2.41:
HA ILE 79 - HN GLN 49 20.000% * 54.5263% (0.82 2.29 1.82) = 54.526% kept
HA THR 10 - HN GLN 49 20.000% * 29.8149% (0.94 1.09 3.77) = 29.815% kept
HA ASN 12 - HN GLN 49 20.000% * 9.5858% (0.65 0.51 3.09) = 9.586% kept
HA ASP- 83 - HN GLN 49 20.000% * 5.6959% (0.32 0.61 0.02) = 5.696% kept
HA ASP- 54 - HN GLN 49 20.000% * 0.3772% (0.65 0.02 0.02) = 0.377%
Peak 121 (2.04, 9.38, 126.12 ppm):
12 chemical-shift based assignments, quality = 0.854, support = 6.01, residual support = 118.9:
HG3 GLN 49 - HN GLN 49 8.333% * 76.0244% (0.94 7.48 156.11) = 76.024% kept
HB ILE 79 - HN GLN 49 8.333% * 12.7282% (0.61 1.93 1.82) = 12.728% kept
QB MET 18 - HN GLN 49 8.333% * 7.2411% (0.75 0.89 0.02) = 7.241% kept
HG3 GLU- 60 - HN GLN 49 8.333% * 1.5821% (0.29 0.50 1.12) = 1.582% kept
HB2 GLN 56 - HN GLN 49 8.333% * 1.4417% (0.29 0.46 0.24) = 1.442% kept
HB2 LEU 31 - HN GLN 49 8.333% * 0.2263% (0.26 0.08 0.02) = 0.226%
QG MET 96 - HN GLN 49 8.333% * 0.1965% (0.91 0.02 0.02) = 0.197%
HB VAL 97 - HN GLN 49 8.333% * 0.1880% (0.87 0.02 0.02) = 0.188%
HB VAL 114 - HN GLN 49 8.333% * 0.1479% (0.68 0.02 0.02) = 0.148%
QB LYS+ 99 - HN GLN 49 8.333% * 0.1317% (0.61 0.02 0.02) = 0.132%
HB VAL 38 - HN GLN 49 8.333% * 0.0566% (0.26 0.02 0.02) = 0.057%
HG3 MET 46 - HN GLN 49 8.333% * 0.0357% (0.16 0.02 0.63) = 0.036%
Peak 122 (3.31, 9.38, 126.12 ppm):
4 chemical-shift based assignments, quality = 0.878, support = 4.98, residual support = 54.3:
HB2 HIS 80 - HN GLN 49 25.000% * 82.5484% (0.92 5.70 65.68) = 82.548% kept
QB TYR 77 - HN GLN 49 25.000% * 17.1631% (0.68 1.60 0.25) = 17.163% kept
HD2 ARG+ 74 - HN GLN 49 25.000% * 0.2368% (0.75 0.02 0.02) = 0.237%
HA ARG+ 74 - HN GLN 49 25.000% * 0.0518% (0.16 0.02 0.02) = 0.052%
Peak 123 (6.99, 9.38, 126.12 ppm):
2 chemical-shift based assignments, quality = 0.771, support = 4.46, residual support = 51.1:
HD2 HIS 80 - HN GLN 49 50.000% * 76.4143% (0.87 4.94 65.68) = 76.414% kept
QE PHE 51 - HN GLN 49 50.000% * 23.5857% (0.46 2.89 3.89) = 23.586% kept
Peak 126 (1.26, 9.38, 126.12 ppm):
10 chemical-shift based assignments, quality = 0.679, support = 3.95, residual support = 25.4:
HG LEU 50 - HN GLN 49 10.000% * 47.8152% (0.93 4.76 50.18) = 47.815% kept
QG2 THR 10 - HN GLN 49 10.000% * 24.1965% (0.47 4.73 3.77) = 24.196% kept
HG13 ILE 79 - HN GLN 49 10.000% * 12.1637% (0.53 2.12 1.82) = 12.164% kept
HB3 LEU 61 - HN GLN 49 10.000% * 7.7343% (0.53 1.35 2.38) = 7.734% kept
HB3 LYS+ 58 - HN GLN 49 10.000% * 5.7069% (0.19 2.79 1.10) = 5.707% kept
QG LYS+ 21 - HN GLN 49 10.000% * 1.1407% (0.15 0.73 0.02) = 1.141% kept
HG LEU 31 - HN GLN 49 10.000% * 0.7945% (0.92 0.08 0.02) = 0.795%
HB3 LEU 31 - HN GLN 49 10.000% * 0.2021% (0.23 0.08 0.02) = 0.202%
QB ALA 116 - HN GLN 49 10.000% * 0.1312% (0.61 0.02 0.02) = 0.131%
QG LYS+ 99 - HN GLN 49 10.000% * 0.1148% (0.53 0.02 0.02) = 0.115%
Peak 128 (4.65, 9.38, 126.12 ppm):
7 chemical-shift based assignments, quality = 0.849, support = 1.69, residual support = 2.9:
HA ARG+ 47 - HN GLN 49 14.286% * 73.1177% (0.92 2.06 3.25) = 73.118% kept
HA LEU 61 - HN GLN 49 14.286% * 21.8300% (0.79 0.72 2.38) = 21.830% kept
HA MET 18 - HN GLN 49 14.286% * 3.0879% (0.13 0.63 0.02) = 3.088% kept
HA PRO 17 - HN GLN 49 14.286% * 0.6479% (0.84 0.02 0.02) = 0.648%
HA SER 67 - HN GLN 49 14.286% * 0.6035% (0.79 0.02 0.02) = 0.603%
HA ASP- 15 - HN GLN 49 14.286% * 0.5521% (0.72 0.02 0.02) = 0.552%
HA THR 42 - HN GLN 49 14.286% * 0.1608% (0.21 0.02 0.02) = 0.161%
Peak 129 (0.63, 8.00, 125.97 ppm):
5 chemical-shift based assignments, quality = 0.496, support = 4.9, residual support = 18.7:
O QB ALA 24 - HN ALA 24 20.000% * 69.3485% (0.48 10.0 4.38 18.89) = 69.349% kept
QG1 VAL 4 - HN ALA 24 20.000% * 27.4724% (0.57 1.0 6.63 20.09) = 27.472% kept
QD1 ILE 48 - HN ALA 24 20.000% * 1.6504% (0.24 1.0 0.97 0.02) = 1.650% kept
QG2 THR 10 - HN ALA 24 20.000% * 1.5056% (0.11 1.0 1.93 3.78) = 1.506% kept
QD1 LEU 31 - HN ALA 24 20.000% * 0.0231% (0.16 1.0 0.02 0.02) = 0.023%
Peak 130 (4.53, 8.00, 125.97 ppm):
11 chemical-shift based assignments, quality = 0.559, support = 3.09, residual support = 22.0:
O HA PRO 23 - HN ALA 24 9.091% * 87.3516% (0.57 10.0 3.28 24.86) = 87.352% kept
HA LYS+ 20 - HN ALA 24 9.091% * 9.6052% (0.54 1.0 2.30 3.34) = 9.605% kept
HA SER 45 - HN ALA 24 9.091% * 1.7456% (0.53 1.0 0.43 0.02) = 1.746% kept
HA TYR 100 - HN ALA 24 9.091% * 0.9844% (0.28 1.0 0.46 1.00) = 0.984%
HA THR 41 - HN ALA 24 9.091% * 0.0834% (0.54 1.0 0.02 0.02) = 0.083%
HA PHE 91 - HN ALA 24 9.091% * 0.0790% (0.52 1.0 0.02 0.02) = 0.079%
HB THR 11 - HN ALA 24 9.091% * 0.0499% (0.33 1.0 0.02 0.02) = 0.050%
HA ASP- 93 - HN ALA 24 9.091% * 0.0362% (0.24 1.0 0.02 0.02) = 0.036%
HA MET 96 - HN ALA 24 9.091% * 0.0272% (0.18 1.0 0.02 0.02) = 0.027%
HB THR 10 - HN ALA 24 9.091% * 0.0220% (0.14 1.0 0.02 3.78) = 0.022%
HA THR 14 - HN ALA 24 9.091% * 0.0154% (0.10 1.0 0.02 0.02) = 0.015%
Peak 131 (3.59, 8.00, 125.97 ppm):
4 chemical-shift based assignments, quality = 0.552, support = 3.61, residual support = 18.9:
O HA ALA 24 - HN ALA 24 25.000% * 94.7665% (0.57 10.0 3.58 18.89) = 94.766% kept
HA2 GLY 25 - HN ALA 24 25.000% * 5.0783% (0.14 1.0 4.30 19.84) = 5.078% kept
HD3 PRO 17 - HN ALA 24 25.000% * 0.0939% (0.57 1.0 0.02 0.02) = 0.094%
HA LYS+ 32 - HN ALA 24 25.000% * 0.0613% (0.37 1.0 0.02 0.02) = 0.061%
Peak 132 (4.37, 8.00, 125.97 ppm):
10 chemical-shift based assignments, quality = 0.487, support = 4.3, residual support = 11.9:
HA VAL 4 - HN ALA 24 10.000% * 54.9288% (0.56 6.01 20.09) = 54.929% kept
HB2 SER 67 - HN ALA 24 10.000% * 24.6035% (0.50 3.04 1.73) = 24.603% kept
HA ALA 65 - HN ALA 24 10.000% * 8.6475% (0.35 1.53 0.42) = 8.647% kept
HA LYS+ 66 - HN ALA 24 10.000% * 3.3678% (0.11 1.83 1.76) = 3.368% kept
HA ARG+ 110 - HN ALA 24 10.000% * 2.7004% (0.33 0.51 0.02) = 2.700% kept
HA LYS+ 58 - HN ALA 24 10.000% * 2.4519% (0.42 0.36 0.27) = 2.452% kept
HA LYS+ 69 - HN ALA 24 10.000% * 2.0966% (0.09 1.46 17.64) = 2.097% kept
HA ASN 29 - HN ALA 24 10.000% * 0.7053% (0.14 0.30 0.02) = 0.705%
HA ASP- 30 - HN ALA 24 10.000% * 0.4517% (0.18 0.16 0.02) = 0.452%
HA ASP- 70 - HN ALA 24 10.000% * 0.0465% (0.14 0.02 2.80) = 0.046%
Peak 133 (7.99, 8.00, 125.97 ppm):
1 diagonal assignment:
HN ALA 24 - HN ALA 24 (0.53) kept
Peak 134 (8.85, 8.00, 125.97 ppm):
3 chemical-shift based assignments, quality = 0.55, support = 7.01, residual support = 47.8:
T HN TYR 5 - HN ALA 24 33.333% * 95.7953% (0.55 10.00 7.27 49.93) = 95.795% kept
HN MET 18 - HN ALA 24 33.333% * 4.1708% (0.44 1.00 1.10 0.02) = 4.171% kept
HN THR 62 - HN ALA 24 33.333% * 0.0339% (0.20 1.00 0.02 0.02) = 0.034%
Peak 135 (1.94, 8.00, 125.97 ppm):
8 chemical-shift based assignments, quality = 0.293, support = 2.09, residual support = 8.28:
HB3 GLU- 19 - HN ALA 24 12.500% * 34.6525% (0.54 0.87 0.22) = 34.653% kept
HG3 PRO 23 - HN ALA 24 12.500% * 31.9942% (0.09 4.91 24.86) = 31.994% kept
HB3 GLN 56 - HN ALA 24 12.500% * 14.4655% (0.30 0.65 0.70) = 14.465% kept
HB2 MET 46 - HN ALA 24 12.500% * 10.6082% (0.22 0.67 0.24) = 10.608% kept
HB2 LYS+ 66 - HN ALA 24 12.500% * 7.0617% (0.13 0.75 1.76) = 7.062% kept
HB2 LEU 71 - HN ALA 24 12.500% * 0.8271% (0.56 0.02 0.14) = 0.827%
QB GLU- 94 - HN ALA 24 12.500% * 0.2605% (0.18 0.02 0.02) = 0.260%
HB3 GLU- 36 - HN ALA 24 12.500% * 0.1302% (0.09 0.02 0.02) = 0.130%
Peak 136 (1.77, 8.00, 125.97 ppm):
9 chemical-shift based assignments, quality = 0.49, support = 2.38, residual support = 7.75:
QB GLU- 3 - HN ALA 24 11.111% * 34.0840% (0.39 3.68 18.61) = 34.084% kept
HD2 LYS+ 20 - HN ALA 24 11.111% * 27.3877% (0.54 2.15 3.34) = 27.388% kept
HB3 LYS+ 66 - HN ALA 24 11.111% * 18.6741% (0.53 1.50 1.76) = 18.674% kept
HB2 LEU 61 - HN ALA 24 11.111% * 18.6335% (0.57 1.38 0.90) = 18.633% kept
QB LYS+ 109 - HN ALA 24 11.111% * 0.8978% (0.24 0.16 0.02) = 0.898%
QD1 LEU 71 - HN ALA 24 11.111% * 0.1210% (0.26 0.02 0.14) = 0.121%
QB ARG+ 78 - HN ALA 24 11.111% * 0.1013% (0.22 0.02 0.02) = 0.101%
HB3 LEU 71 - HN ALA 24 11.111% * 0.0534% (0.11 0.02 0.14) = 0.053%
HD2 LYS+ 34 - HN ALA 24 11.111% * 0.0473% (0.10 0.02 0.02) = 0.047%
Peak 137 (2.33, 8.00, 125.97 ppm):
2 chemical-shift based assignments, quality = 0.253, support = 2.31, residual support = 1.3:
HG2 GLU- 60 - HN ALA 24 50.000% * 62.6935% (0.24 2.84 1.65) = 62.694% kept
HG2 GLN 56 - HN ALA 24 50.000% * 37.3065% (0.28 1.43 0.70) = 37.306% kept
Peak 138 (7.84, 8.00, 125.97 ppm):
3 chemical-shift based assignments, quality = 0.323, support = 0.0604, residual support = 0.02:
HN LYS+ 118 - HN ALA 24 33.333% * 41.5353% (0.11 0.12 0.02) = 41.535% kept
HN VAL 97 - HN ALA 24 33.333% * 31.0813% (0.50 0.02 0.02) = 31.081% kept
HN GLY 53 - HN ALA 24 33.333% * 27.3835% (0.44 0.02 0.02) = 27.383% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 139 (4.22, 8.00, 125.97 ppm):
12 chemical-shift based assignments, quality = 0.403, support = 3.13, residual support = 13.0:
HA GLU- 3 - HN ALA 24 8.333% * 57.8516% (0.42 4.51 18.61) = 57.852% kept
HB THR 2 - HN ALA 24 8.333% * 21.6342% (0.55 1.27 0.45) = 21.634% kept
HA MET 26 - HN ALA 24 8.333% * 7.0766% (0.09 2.60 30.26) = 7.077% kept
HA THR 2 - HN ALA 24 8.333% * 6.4751% (0.28 0.75 0.45) = 6.475% kept
HA GLU- 101 - HN ALA 24 8.333% * 2.8989% (0.24 0.40 0.12) = 2.899% kept
HA ALA 116 - HN ALA 24 8.333% * 1.7275% (0.48 0.12 0.02) = 1.727% kept
HA THR 85 - HN ALA 24 8.333% * 1.1079% (0.13 0.28 0.02) = 1.108% kept
HA LYS+ 99 - HN ALA 24 8.333% * 0.3408% (0.55 0.02 0.02) = 0.341%
HA LYS+ 92 - HN ALA 24 8.333% * 0.3408% (0.55 0.02 0.02) = 0.341%
HB THR 85 - HN ALA 24 8.333% * 0.3340% (0.54 0.02 0.02) = 0.334%
HA1 GLY 76 - HN ALA 24 8.333% * 0.1583% (0.26 0.02 0.02) = 0.158%
HA GLU- 94 - HN ALA 24 8.333% * 0.0545% (0.09 0.02 0.02) = 0.054%
Peak 140 (6.43, 8.00, 125.97 ppm):
1 chemical-shift based assignment, quality = 0.516, support = 4.72, residual support = 49.9:
QE TYR 5 - HN ALA 24 100.000% *100.0000% (0.52 4.72 49.93) = 100.000% kept
Peak 141 (7.42, 8.00, 125.97 ppm):
3 chemical-shift based assignments, quality = 0.528, support = 4.65, residual support = 19.3:
HN MET 26 - HN ALA 24 33.333% * 62.2912% (0.57 6.04 30.26) = 62.291% kept
HZ2 TRP 117 - HN ALA 24 33.333% * 19.8053% (0.48 2.30 1.18) = 19.805% kept
HE21 GLN 49 - HN ALA 24 33.333% * 17.9035% (0.42 2.39 1.21) = 17.903% kept
Peak 143 (1.13, 8.00, 125.97 ppm):
8 chemical-shift based assignments, quality = 0.51, support = 2.01, residual support = 9.7:
HB3 LEU 68 - HN ALA 24 12.500% * 36.4006% (0.57 2.80 21.68) = 36.401% kept
QG2 THR 10 - HN ALA 24 12.500% * 21.7487% (0.50 1.93 3.78) = 21.749% kept
HB3 LYS+ 20 - HN ALA 24 12.500% * 21.1065% (0.52 1.80 3.34) = 21.107% kept
QG2 THR 2 - HN ALA 24 12.500% * 8.5919% (0.56 0.67 0.45) = 8.592% kept
HG3 LYS+ 20 - HN ALA 24 12.500% * 7.2753% (0.18 1.81 3.34) = 7.275% kept
QG2 THR 14 - HN ALA 24 12.500% * 1.9854% (0.57 0.15 0.02) = 1.985% kept
HG3 ARG+ 78 - HN ALA 24 12.500% * 1.9378% (0.57 0.15 0.02) = 1.938% kept
QG2 THR 11 - HN ALA 24 12.500% * 0.9538% (0.13 0.33 0.02) = 0.954%
Peak 144 (4.21, 8.34, 125.55 ppm):
10 chemical-shift based assignments, quality = 0.462, support = 3.87, residual support = 26.0:
O HA THR 2 - HN GLU- 3 10.000% * 51.1639% (0.50 10.0 3.14 15.57) = 51.164% kept
O HA GLU- 3 - HN GLU- 3 10.000% * 34.2962% (0.33 10.0 4.97 46.34) = 34.296% kept
HB THR 2 - HN GLU- 3 10.000% * 13.9759% (0.68 1.0 4.00 15.57) = 13.976% kept
HA LYS+ 99 - HN GLU- 3 10.000% * 0.3045% (0.68 1.0 0.09 0.02) = 0.304%
HA LYS+ 92 - HN GLU- 3 10.000% * 0.0698% (0.68 1.0 0.02 0.02) = 0.070%
HB THR 85 - HN GLU- 3 10.000% * 0.0538% (0.52 1.0 0.02 0.02) = 0.054%
HA1 GLY 76 - HN GLU- 3 10.000% * 0.0484% (0.47 1.0 0.02 0.02) = 0.048%
HA ALA 116 - HN GLU- 3 10.000% * 0.0427% (0.41 1.0 0.02 0.02) = 0.043%
HA THR 85 - HN GLU- 3 10.000% * 0.0290% (0.28 1.0 0.02 0.02) = 0.029%
HA GLU- 101 - HN GLU- 3 10.000% * 0.0157% (0.15 1.0 0.02 0.02) = 0.016%
Peak 145 (1.12, 8.34, 125.55 ppm):
9 chemical-shift based assignments, quality = 0.619, support = 2.14, residual support = 8.5:
QG2 THR 2 - HN GLU- 3 11.111% * 53.1480% (0.68 3.17 15.57) = 53.148% kept
QG2 THR 10 - HN GLU- 3 11.111% * 22.8711% (0.60 1.55 0.85) = 22.871% kept
HG3 ARG+ 78 - HN GLU- 3 11.111% * 5.2836% (0.63 0.34 0.02) = 5.284% kept
HB3 LYS+ 20 - HN GLU- 3 11.111% * 5.1474% (0.68 0.31 0.19) = 5.147% kept
HB3 LEU 68 - HN GLU- 3 11.111% * 4.8666% (0.63 0.31 0.02) = 4.867% kept
HG3 LYS+ 20 - HN GLU- 3 11.111% * 4.6640% (0.33 0.57 0.19) = 4.664% kept
QG2 THR 11 - HN GLU- 3 11.111% * 3.6211% (0.26 0.57 0.10) = 3.621% kept
QG2 THR 14 - HN GLU- 3 11.111% * 0.3312% (0.67 0.02 0.02) = 0.331%
HG3 LYS+ 32 - HN GLU- 3 11.111% * 0.0669% (0.13 0.02 0.02) = 0.067%
Peak 146 (1.79, 8.34, 125.55 ppm):
7 chemical-shift based assignments, quality = 0.608, support = 4.22, residual support = 45.6:
O QB GLU- 3 - HN GLU- 3 14.286% * 98.3444% (0.61 10.0 4.28 46.34) = 98.344% kept
HD2 LYS+ 20 - HN GLU- 3 14.286% * 1.4673% (0.41 1.0 0.44 0.19) = 1.467% kept
HB3 LYS+ 66 - HN GLU- 3 14.286% * 0.0709% (0.44 1.0 0.02 0.02) = 0.071%
HB2 LEU 61 - HN GLU- 3 14.286% * 0.0451% (0.28 1.0 0.02 0.02) = 0.045%
HB3 MET 46 - HN GLU- 3 14.286% * 0.0338% (0.21 1.0 0.02 0.02) = 0.034%
HB2 LEU 35 - HN GLU- 3 14.286% * 0.0192% (0.12 1.0 0.02 0.02) = 0.019%
HG LEU 35 - HN GLU- 3 14.286% * 0.0192% (0.12 1.0 0.02 0.02) = 0.019%
Peak 147 (4.78, 8.34, 125.55 ppm):
1 chemical-shift based assignment, quality = 0.135, support = 0.131, residual support = 0.131:
HA GLN 49 - HN GLU- 3 100.000% *100.0000% (0.13 0.13 0.13) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 148 (0.65, 8.34, 125.55 ppm):
5 chemical-shift based assignments, quality = 0.379, support = 3.16, residual support = 16.3:
QG1 VAL 4 - HN GLU- 3 20.000% * 49.0642% (0.44 3.51 21.31) = 49.064% kept
QB ALA 24 - HN GLU- 3 20.000% * 30.1955% (0.23 4.09 18.61) = 30.196% kept
QD1 ILE 48 - HN GLU- 3 20.000% * 13.3795% (0.61 0.69 1.33) = 13.380% kept
QG2 THR 10 - HN GLU- 3 20.000% * 7.0302% (0.14 1.55 0.85) = 7.030% kept
QD1 LEU 31 - HN GLU- 3 20.000% * 0.3306% (0.52 0.02 0.02) = 0.331%
Peak 149 (2.19, 8.34, 125.55 ppm):
13 chemical-shift based assignments, quality = 0.611, support = 3.11, residual support = 30.4:
HG2 GLU- 3 - HN GLU- 3 7.692% * 65.4607% (0.68 4.38 46.34) = 65.461% kept
HB2 LEU 68 - HN GLU- 3 7.692% * 12.4803% (0.61 0.92 0.02) = 12.480% kept
HG LEU 68 - HN GLU- 3 7.692% * 5.1458% (0.66 0.35 0.02) = 5.146% kept
HG2 PRO 23 - HN GLU- 3 7.692% * 4.3529% (0.21 0.94 0.02) = 4.353% kept
HB ILE 48 - HN GLU- 3 7.692% * 3.8483% (0.12 1.46 1.33) = 3.848% kept
HB2 MET 26 - HN GLU- 3 7.692% * 3.5800% (0.66 0.25 0.02) = 3.580% kept
HG3 GLU- 19 - HN GLU- 3 7.692% * 2.4233% (0.61 0.18 0.02) = 2.423% kept
QG GLU- 101 - HN GLU- 3 7.692% * 1.0519% (0.55 0.09 0.02) = 1.052% kept
HG2 GLN 49 - HN GLU- 3 7.692% * 0.8255% (0.11 0.36 0.13) = 0.825%
QG GLU- 89 - HN GLU- 3 7.692% * 0.2908% (0.66 0.02 0.02) = 0.291%
QG GLU- 98 - HN GLU- 3 7.692% * 0.2188% (0.50 0.02 0.02) = 0.219%
HG3 GLU- 36 - HN GLU- 3 7.692% * 0.2188% (0.50 0.02 0.02) = 0.219%
HB2 GLU- 36 - HN GLU- 3 7.692% * 0.1028% (0.23 0.02 0.02) = 0.103%
Peak 150 (8.34, 8.34, 125.55 ppm):
1 diagonal assignment:
HN GLU- 3 - HN GLU- 3 (0.66) kept
Peak 152 (4.08, 8.34, 125.55 ppm):
6 chemical-shift based assignments, quality = 0.526, support = 1.37, residual support = 2.12:
HA1 GLY 25 - HN GLU- 3 16.667% * 37.2733% (0.68 1.46 4.12) = 37.273% kept
HB THR 106 - HN GLU- 3 16.667% * 24.8350% (0.41 1.60 1.12) = 24.835% kept
HA THR 106 - HN GLU- 3 16.667% * 22.9407% (0.39 1.59 1.12) = 22.941% kept
HB2 SER 45 - HN GLU- 3 16.667% * 10.4042% (0.61 0.45 0.46) = 10.404% kept
HA LYS+ 120 - HN GLU- 3 16.667% * 4.4048% (0.39 0.30 0.02) = 4.405% kept
HA1 GLY 40 - HN GLU- 3 16.667% * 0.1419% (0.19 0.02 0.02) = 0.142%
Peak 153 (4.36, 8.34, 125.55 ppm):
8 chemical-shift based assignments, quality = 0.492, support = 2.89, residual support = 18.9:
HA VAL 4 - HN GLU- 3 12.500% * 88.5370% (0.50 3.24 21.31) = 88.537% kept
HB2 SER 67 - HN GLU- 3 12.500% * 6.7325% (0.68 0.18 0.02) = 6.733% kept
HA LYS+ 69 - HN GLU- 3 12.500% * 2.7740% (0.28 0.18 0.02) = 2.774% kept
HA ALA 65 - HN GLU- 3 12.500% * 0.6945% (0.63 0.02 0.02) = 0.694%
HA ASN 29 - HN GLU- 3 12.500% * 0.4259% (0.39 0.02 0.02) = 0.426%
HA LYS+ 66 - HN GLU- 3 12.500% * 0.3662% (0.33 0.02 0.02) = 0.366%
HA LYS+ 58 - HN GLU- 3 12.500% * 0.2824% (0.26 0.02 0.02) = 0.282%
HA ARG+ 110 - HN GLU- 3 12.500% * 0.1876% (0.17 0.02 0.02) = 0.188%
Peak 154 (-1.14, 8.16, 125.14 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 155 (4.79, 8.16, 125.14 ppm):
1 chemical-shift based assignment, quality = 0.0583, support = 0.02, residual support = 0.02:
HA GLN 49 - HN ALA 116 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 156 (1.28, 8.16, 125.14 ppm):
11 chemical-shift based assignments, quality = 0.117, support = 0.988, residual support = 3.9:
O QB ALA 116 - HN ALA 116 9.091% * 98.7925% (0.12 10.0 1.00 3.95) = 98.793% kept
QG LYS+ 99 - HN ALA 116 9.091% * 0.1993% (0.12 1.0 0.02 0.02) = 0.199%
HG13 ILE 79 - HN ALA 116 9.091% * 0.1993% (0.12 1.0 0.02 0.02) = 0.199%
HB3 LEU 31 - HN ALA 116 9.091% * 0.1665% (0.10 1.0 0.02 0.02) = 0.167%
QG LYS+ 21 - HN ALA 116 9.091% * 0.1369% (0.08 1.0 0.02 0.02) = 0.137%
HG LEU 50 - HN ALA 116 9.091% * 0.1290% (0.08 1.0 0.02 0.02) = 0.129%
QG2 THR 10 - HN ALA 116 9.091% * 0.0917% (0.06 1.0 0.02 0.02) = 0.092%
HG LEU 31 - HN ALA 116 9.091% * 0.0894% (0.05 1.0 0.02 0.02) = 0.089%
QG LYS+ 92 - HN ALA 116 9.091% * 0.0748% (0.04 1.0 0.02 0.02) = 0.075%
HG12 ILE 48 - HN ALA 116 9.091% * 0.0680% (0.04 1.0 0.02 0.02) = 0.068%
HB3 LYS+ 58 - HN ALA 116 9.091% * 0.0524% (0.03 1.0 0.02 0.02) = 0.052%
Not enough quality.
Peak unassigned.
Peak 157 (0.78, 8.61, 125.36 ppm):
4 chemical-shift based assignments, quality = 0.474, support = 3.61, residual support = 39.2:
QG2 THR 10 - HN LEU 61 25.000% * 35.0551% (0.47 3.66 2.96) = 35.055% kept
QD2 LEU 28 - HN LEU 61 25.000% * 32.2309% (0.61 2.63 21.03) = 32.231% kept
QD1 LEU 61 - HN LEU 61 25.000% * 20.7500% (0.15 6.63 151.20) = 20.750% kept
QD2 LEU 7 - HN LEU 61 25.000% * 11.9640% (0.67 0.88 0.17) = 11.964% kept
Peak 158 (4.88, 8.61, 125.36 ppm):
4 chemical-shift based assignments, quality = 0.502, support = 5.07, residual support = 19.3:
O HA GLU- 60 - HN LEU 61 25.000% * 97.7265% (0.50 10.0 5.18 19.79) = 97.726% kept
HA ASP- 83 - HN LEU 61 25.000% * 2.1703% (0.64 1.0 0.35 0.02) = 2.170% kept
HA ASP- 54 - HN LEU 61 25.000% * 0.0648% (0.33 1.0 0.02 0.02) = 0.065%
HA ILE 79 - HN LEU 61 25.000% * 0.0384% (0.20 1.0 0.02 0.02) = 0.038%
Peak 159 (1.82, 8.61, 125.36 ppm):
6 chemical-shift based assignments, quality = 0.757, support = 0.75, residual support = 0.602:
HB3 MET 46 - HN LEU 61 16.667% * 53.3949% (0.87 1.00 0.86) = 53.395% kept
HB2 LEU 50 - HN LEU 61 16.667% * 15.8669% (0.33 0.78 0.87) = 15.867% kept
HG LEU 35 - HN LEU 61 16.667% * 15.0115% (0.79 0.31 0.02) = 15.012% kept
HB2 LEU 35 - HN LEU 61 16.667% * 15.0115% (0.79 0.31 0.02) = 15.012% kept
HG2 LYS+ 32 - HN LEU 61 16.667% * 0.5260% (0.43 0.02 0.02) = 0.526%
QB GLU- 3 - HN LEU 61 16.667% * 0.1892% (0.15 0.02 0.02) = 0.189%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 160 (2.34, 8.61, 125.36 ppm):
1 chemical-shift based assignment, quality = 0.865, support = 5.59, residual support = 19.8:
HG2 GLU- 60 - HN LEU 61 100.000% *100.0000% (0.87 5.59 19.79) = 100.000% kept
Peak 161 (1.55, 8.61, 125.36 ppm):
11 chemical-shift based assignments, quality = 0.666, support = 5.46, residual support = 116.1:
HG LEU 61 - HN LEU 61 9.091% * 76.7557% (0.71 6.93 151.20) = 76.756% kept
HB3 LYS+ 58 - HN LEU 61 9.091% * 6.6432% (0.52 0.82 0.02) = 6.643% kept
HD3 LYS+ 20 - HN LEU 61 9.091% * 4.5369% (0.71 0.41 0.02) = 4.537% kept
HG2 ARG+ 47 - HN LEU 61 9.091% * 4.1315% (0.20 1.34 0.96) = 4.131% kept
QD LYS+ 69 - HN LEU 61 9.091% * 2.6346% (0.81 0.21 0.72) = 2.635% kept
HB3 LYS+ 69 - HN LEU 61 9.091% * 2.5596% (0.79 0.21 0.72) = 2.560% kept
QD LYS+ 58 - HN LEU 61 9.091% * 1.3899% (0.22 0.40 0.02) = 1.390% kept
HG3 LYS+ 34 - HN LEU 61 9.091% * 1.1145% (0.36 0.20 0.02) = 1.115% kept
HG2 LYS+ 66 - HN LEU 61 9.091% * 0.1241% (0.40 0.02 0.02) = 0.124%
QD LYS+ 118 - HN LEU 61 9.091% * 0.0616% (0.20 0.02 0.02) = 0.062%
QB ARG+ 115 - HN LEU 61 9.091% * 0.0485% (0.15 0.02 0.02) = 0.048%
Peak 162 (1.25, 8.61, 125.36 ppm):
9 chemical-shift based assignments, quality = 0.807, support = 6.7, residual support = 128.7:
O HB3 LEU 61 - HN LEU 61 11.111% * 84.8845% (0.87 10.0 7.37 151.20) = 84.884% kept
QG2 THR 10 - HN LEU 61 11.111% * 8.5829% (0.48 1.0 3.66 2.96) = 8.583% kept
HG LEU 50 - HN LEU 61 11.111% * 5.8269% (0.54 1.0 2.22 0.87) = 5.827% kept
HB3 LYS+ 58 - HN LEU 61 11.111% * 0.5658% (0.14 1.0 0.82 0.02) = 0.566%
HG LEU 31 - HN LEU 61 11.111% * 0.0693% (0.71 1.0 0.02 0.02) = 0.069%
QG2 THR 85 - HN LEU 61 11.111% * 0.0267% (0.27 1.0 0.02 0.02) = 0.027%
QB ALA 116 - HN LEU 61 11.111% * 0.0171% (0.17 1.0 0.02 0.02) = 0.017%
QG LYS+ 99 - HN LEU 61 11.111% * 0.0134% (0.14 1.0 0.02 0.02) = 0.013%
HG13 ILE 79 - HN LEU 61 11.111% * 0.0134% (0.14 1.0 0.02 0.02) = 0.013%
Peak 163 (1.04, 8.61, 125.36 ppm):
5 chemical-shift based assignments, quality = 0.616, support = 3.72, residual support = 12.1:
QG2 THR 10 - HN LEU 61 20.000% * 50.3374% (0.88 3.66 2.96) = 50.337% kept
QG2 THR 62 - HN LEU 61 20.000% * 28.0120% (0.33 5.40 37.18) = 28.012% kept
HB3 LEU 50 - HN LEU 61 20.000% * 13.0537% (0.40 2.11 0.87) = 13.054% kept
QD2 LEU 71 - HN LEU 61 20.000% * 6.7457% (0.40 1.09 1.15) = 6.746% kept
QG2 THR 106 - HN LEU 61 20.000% * 1.8511% (0.15 0.76 0.02) = 1.851% kept
Peak 164 (8.61, 8.61, 125.36 ppm):
1 diagonal assignment:
HN LEU 61 - HN LEU 61 (0.85) kept
Peak 166 (9.11, 8.61, 125.36 ppm):
2 chemical-shift based assignments, quality = 0.865, support = 4.63, residual support = 13.0:
T HN ILE 48 - HN LEU 61 50.000% * 98.6818% (0.87 10.00 4.67 13.12) = 98.682% kept
HN ILE 9 - HN LEU 61 50.000% * 1.3182% (0.14 1.00 1.72 0.02) = 1.318% kept
Peak 167 (2.19, 8.61, 125.36 ppm):
12 chemical-shift based assignments, quality = 0.527, support = 1.44, residual support = 4.95:
HB ILE 48 - HN LEU 61 8.333% * 37.4113% (0.25 3.22 13.12) = 37.411% kept
HG LEU 68 - HN LEU 61 8.333% * 19.9158% (0.88 0.48 0.12) = 19.916% kept
HB2 LEU 68 - HN LEU 61 8.333% * 15.1221% (0.87 0.37 0.12) = 15.122% kept
QG GLU- 89 - HN LEU 61 8.333% * 8.7547% (0.88 0.21 0.02) = 8.755% kept
HG2 PRO 23 - HN LEU 61 8.333% * 6.2000% (0.17 0.75 0.02) = 6.200% kept
HG3 GLU- 36 - HN LEU 61 8.333% * 4.6338% (0.50 0.20 0.02) = 4.634% kept
HB2 GLU- 36 - HN LEU 61 8.333% * 3.9840% (0.43 0.20 0.02) = 3.984% kept
HB2 MET 26 - HN LEU 61 8.333% * 0.8354% (0.88 0.02 0.02) = 0.835%
HG2 GLU- 3 - HN LEU 61 8.333% * 0.8281% (0.87 0.02 0.02) = 0.828%
HG3 GLU- 19 - HN LEU 61 8.333% * 0.8189% (0.87 0.02 0.02) = 0.819%
QG GLU- 101 - HN LEU 61 8.333% * 0.7712% (0.81 0.02 0.02) = 0.771%
QG GLU- 98 - HN LEU 61 8.333% * 0.7247% (0.77 0.02 0.02) = 0.725%
Peak 168 (2.05, 8.61, 125.36 ppm):
11 chemical-shift based assignments, quality = 0.637, support = 1.17, residual support = 1.64:
HG3 GLN 49 - HN LEU 61 9.091% * 61.3107% (0.71 1.58 2.38) = 61.311% kept
HB2 GLN 56 - HN LEU 61 9.091% * 25.2985% (0.64 0.72 0.68) = 25.299% kept
HB VAL 43 - HN LEU 61 9.091% * 4.0245% (0.22 0.33 0.11) = 4.025% kept
HB VAL 38 - HN LEU 61 9.091% * 3.9169% (0.61 0.12 0.02) = 3.917% kept
QB MET 18 - HN LEU 61 9.091% * 1.6499% (0.33 0.09 0.02) = 1.650% kept
HB ILE 79 - HN LEU 61 9.091% * 1.4970% (0.22 0.12 0.02) = 1.497% kept
HB2 LEU 31 - HN LEU 61 9.091% * 0.6652% (0.61 0.02 0.02) = 0.665%
QG MET 96 - HN LEU 61 9.091% * 0.5874% (0.54 0.02 0.02) = 0.587%
HB VAL 97 - HN LEU 61 9.091% * 0.5095% (0.46 0.02 0.02) = 0.509%
HB VAL 114 - HN LEU 61 9.091% * 0.2989% (0.27 0.02 0.02) = 0.299%
QB LYS+ 99 - HN LEU 61 9.091% * 0.2415% (0.22 0.02 0.02) = 0.241%
Peak 169 (0.53, 8.61, 125.36 ppm):
1 chemical-shift based assignment, quality = 0.5, support = 5.14, residual support = 21.0:
QD1 LEU 28 - HN LEU 61 100.000% *100.0000% (0.50 5.14 21.03) = 100.000% kept
Peak 171 (8.81, 8.61, 125.36 ppm):
2 chemical-shift based assignments, quality = 0.527, support = 5.35, residual support = 28.7:
HN THR 62 - HN LEU 61 50.000% * 75.8884% (0.43 6.70 37.18) = 75.888% kept
HN ARG+ 78 - HN LEU 61 50.000% * 24.1116% (0.84 1.10 1.93) = 24.112% kept
Peak 172 (8.91, 8.92, 125.25 ppm):
1 diagonal assignment:
HN LEU 7 - HN LEU 7 (0.92) kept
Peak 173 (4.96, 8.92, 125.25 ppm):
3 chemical-shift based assignments, quality = 0.91, support = 5.26, residual support = 42.1:
O HA ASP- 6 - HN LEU 7 33.333% * 95.1241% (0.92 10.0 5.47 44.25) = 95.124% kept
HA GLU- 19 - HN LEU 7 33.333% * 4.7808% (0.81 1.0 1.14 0.02) = 4.781% kept
HA ILE 48 - HN LEU 7 33.333% * 0.0951% (0.92 1.0 0.02 0.02) = 0.095%
Peak 174 (1.66, 8.92, 125.25 ppm):
9 chemical-shift based assignments, quality = 0.867, support = 7.33, residual support = 165.0:
O HB2 LEU 7 - HN LEU 7 11.111% * 72.2336% (0.84 10.0 7.59 165.51) = 72.234% kept
HG LEU 7 - HN LEU 7 11.111% * 27.4321% (0.95 1.0 6.72 165.51) = 27.432% kept
QB LYS+ 118 - HN LEU 7 11.111% * 0.0831% (0.97 1.0 0.02 0.02) = 0.083%
QD LYS+ 99 - HN LEU 7 11.111% * 0.0825% (0.96 1.0 0.02 0.02) = 0.083%
QD LYS+ 119 - HN LEU 7 11.111% * 0.0505% (0.59 1.0 0.02 1.16) = 0.051%
QD LYS+ 120 - HN LEU 7 11.111% * 0.0405% (0.47 1.0 0.02 0.02) = 0.041%
QD LYS+ 92 - HN LEU 7 11.111% * 0.0373% (0.43 1.0 0.02 0.02) = 0.037%
HB2 ARG+ 47 - HN LEU 7 11.111% * 0.0257% (0.30 1.0 0.02 0.02) = 0.026%
HG2 LYS+ 34 - HN LEU 7 11.111% * 0.0146% (0.17 1.0 0.02 0.02) = 0.015%
Peak 175 (1.34, 8.92, 125.25 ppm):
12 chemical-shift based assignments, quality = 0.475, support = 4.73, residual support = 73.0:
O HB3 LEU 7 - HN LEU 7 8.333% * 40.9061% (0.27 10.0 7.03 165.51) = 40.906% kept
HB2 LYS+ 20 - HN LEU 7 8.333% * 20.8994% (0.81 1.0 3.40 10.46) = 20.899% kept
HG2 LYS+ 20 - HN LEU 7 8.333% * 14.1814% (0.70 1.0 2.65 10.46) = 14.181% kept
HB3 LYS+ 21 - HN LEU 7 8.333% * 9.3971% (0.19 1.0 6.45 16.55) = 9.397% kept
HG3 LYS+ 58 - HN LEU 7 8.333% * 6.0672% (0.78 1.0 1.03 0.36) = 6.067% kept
QG2 THR 10 - HN LEU 7 8.333% * 4.0766% (0.30 1.0 1.78 1.13) = 4.077% kept
HB3 LYS+ 58 - HN LEU 7 8.333% * 3.4774% (0.55 1.0 0.84 0.36) = 3.477% kept
HB3 LEU 35 - HN LEU 7 8.333% * 0.5819% (0.97 1.0 0.08 0.02) = 0.582%
QG LYS+ 120 - HN LEU 7 8.333% * 0.1468% (0.97 1.0 0.02 0.02) = 0.147%
HB3 LEU 28 - HN LEU 7 8.333% * 0.1229% (0.81 1.0 0.02 0.02) = 0.123%
QG LYS+ 109 - HN LEU 7 8.333% * 0.0716% (0.47 1.0 0.02 0.02) = 0.072%
HG3 ARG+ 47 - HN LEU 7 8.333% * 0.0716% (0.47 1.0 0.02 0.02) = 0.072%
Peak 176 (5.38, 8.92, 125.25 ppm):
2 chemical-shift based assignments, quality = 0.739, support = 5.15, residual support = 20.7:
HA LYS+ 21 - HN LEU 7 50.000% * 80.1085% (0.84 5.55 16.55) = 80.108% kept
HA TYR 5 - HN LEU 7 50.000% * 19.8915% (0.33 3.51 37.29) = 19.892% kept
Peak 177 (0.84, 8.92, 125.25 ppm):
12 chemical-shift based assignments, quality = 0.778, support = 1.2, residual support = 0.924:
QG2 ILE 9 - HN LEU 7 8.333% * 24.2556% (0.89 1.38 1.38) = 24.256% kept
QG2 THR 10 - HN LEU 7 8.333% * 23.6741% (0.68 1.78 1.13) = 23.674% kept
QD1 ILE 9 - HN LEU 7 8.333% * 18.2027% (0.81 1.15 1.38) = 18.203% kept
QG2 ILE 79 - HN LEU 7 8.333% * 15.3491% (0.96 0.81 0.11) = 15.349% kept
QD1 LEU 68 - HN LEU 7 8.333% * 10.0614% (0.55 0.93 0.48) = 10.061% kept
HG LEU 71 - HN LEU 7 8.333% * 5.7502% (0.89 0.33 0.02) = 5.750% kept
QD2 LEU 61 - HN LEU 7 8.333% * 0.8085% (0.24 0.17 0.17) = 0.808%
QD2 LEU 37 - HN LEU 7 8.333% * 0.7336% (0.47 0.08 0.02) = 0.734%
QG2 VAL 84 - HN LEU 7 8.333% * 0.3794% (0.97 0.02 0.02) = 0.379%
QG2 VAL 39 - HN LEU 7 8.333% * 0.3597% (0.92 0.02 0.02) = 0.360%
QG1 VAL 84 - HN LEU 7 8.333% * 0.3410% (0.87 0.02 0.02) = 0.341%
QD1 LEU 50 - HN LEU 7 8.333% * 0.0847% (0.22 0.02 0.02) = 0.085%
Peak 178 (2.77, 8.92, 125.25 ppm):
4 chemical-shift based assignments, quality = 0.791, support = 4.35, residual support = 35.5:
HB2 ASP- 6 - HN LEU 7 25.000% * 70.2167% (0.89 5.09 44.25) = 70.217% kept
HB2 TYR 5 - HN LEU 7 25.000% * 11.3942% (0.13 5.63 37.29) = 11.394% kept
HG2 GLU- 36 - HN LEU 7 25.000% * 9.3066% (0.70 0.86 0.35) = 9.307% kept
QB ASN 88 - HN LEU 7 25.000% * 9.0825% (0.92 0.64 1.65) = 9.083% kept
Peak 179 (5.16, 8.92, 125.25 ppm):
2 chemical-shift based assignments, quality = 0.888, support = 7.3, residual support = 163.8:
O HA LEU 7 - HN LEU 7 50.000% * 98.9484% (0.89 10.0 7.37 165.51) = 98.948% kept
HA PHE 51 - HN LEU 7 50.000% * 1.0516% (0.36 1.0 0.52 4.06) = 1.052% kept
Peak 180 (2.60, 8.92, 125.25 ppm):
8 chemical-shift based assignments, quality = 0.838, support = 4.03, residual support = 31.8:
HB3 ASP- 6 - HN LEU 7 12.500% * 48.2266% (0.84 5.80 44.25) = 48.227% kept
HB3 TYR 5 - HN LEU 7 12.500% * 26.5311% (0.78 3.45 37.29) = 26.531% kept
HB3 ASP- 75 - HN LEU 7 12.500% * 14.8137% (0.97 1.55 3.64) = 14.814% kept
HB3 HIS 80 - HN LEU 7 12.500% * 9.0104% (0.93 0.97 0.84) = 9.010% kept
QG MET 18 - HN LEU 7 12.500% * 0.9272% (0.33 0.28 0.02) = 0.927%
HB3 ASP- 93 - HN LEU 7 12.500% * 0.1771% (0.89 0.02 0.02) = 0.177%
QE LYS+ 99 - HN LEU 7 12.500% * 0.1603% (0.81 0.02 0.02) = 0.160%
QB ASN 29 - HN LEU 7 12.500% * 0.1536% (0.78 0.02 0.02) = 0.154%
Peak 181 (1.51, 8.92, 125.25 ppm):
9 chemical-shift based assignments, quality = 0.7, support = 3.57, residual support = 10.4:
QD LYS+ 21 - HN LEU 7 11.111% * 48.7891% (0.74 4.86 16.55) = 48.789% kept
HG12 ILE 9 - HN LEU 7 11.111% * 20.9799% (0.87 1.78 1.38) = 20.980% kept
HB2 LYS+ 21 - HN LEU 7 11.111% * 12.1265% (0.15 5.98 16.55) = 12.126% kept
HB3 LYS+ 58 - HN LEU 7 11.111% * 9.1918% (0.81 0.84 0.36) = 9.192% kept
QD LYS+ 32 - HN LEU 7 11.111% * 4.9565% (0.92 0.40 0.33) = 4.956% kept
HB3 ARG+ 47 - HN LEU 7 11.111% * 1.9869% (0.70 0.21 0.02) = 1.987% kept
QD LYS+ 118 - HN LEU 7 11.111% * 1.0769% (0.43 0.18 0.02) = 1.077% kept
QG LYS+ 33 - HN LEU 7 11.111% * 0.8339% (0.59 0.10 1.03) = 0.834%
HG2 LYS+ 66 - HN LEU 7 11.111% * 0.0585% (0.22 0.02 0.02) = 0.059%
Peak 182 (8.75, 8.92, 125.25 ppm):
2 chemical-shift based assignments, quality = 0.485, support = 6.48, residual support = 9.75:
HN LYS+ 20 - HN LEU 7 50.000% * 92.9694% (0.47 6.94 10.46) = 92.969% kept
HN LYS+ 32 - HN LEU 7 50.000% * 7.0306% (0.67 0.37 0.33) = 7.031% kept
Peak 183 (4.52, 8.92, 125.25 ppm):
11 chemical-shift based assignments, quality = 0.82, support = 1.98, residual support = 6.84:
HA LYS+ 20 - HN LEU 7 9.091% * 64.8844% (0.84 2.79 10.46) = 64.884% kept
HA PRO 23 - HN LEU 7 9.091% * 15.8125% (0.97 0.59 0.02) = 15.812% kept
HA THR 41 - HN LEU 7 9.091% * 8.6542% (0.96 0.33 0.02) = 8.654% kept
HB THR 11 - HN LEU 7 9.091% * 4.8823% (0.67 0.27 0.02) = 4.882% kept
HB THR 10 - HN LEU 7 9.091% * 4.0545% (0.17 0.86 1.13) = 4.054% kept
HA SER 45 - HN LEU 7 9.091% * 0.4472% (0.81 0.02 0.02) = 0.447%
HA PHE 91 - HN LEU 7 9.091% * 0.4287% (0.78 0.02 0.77) = 0.429%
HA ASP- 93 - HN LEU 7 9.091% * 0.2817% (0.51 0.02 0.02) = 0.282%
HA MET 96 - HN LEU 7 9.091% * 0.2201% (0.40 0.02 0.02) = 0.220%
HA TYR 100 - HN LEU 7 9.091% * 0.2009% (0.36 0.02 0.02) = 0.201%
HA THR 14 - HN LEU 7 9.091% * 0.1335% (0.24 0.02 0.02) = 0.134%
Peak 185 (8.11, 8.92, 125.25 ppm):
7 chemical-shift based assignments, quality = 0.747, support = 4.34, residual support = 22.4:
T HN GLU- 8 - HN LEU 7 14.286% * 75.3110% (0.74 10.00 5.48 29.54) = 75.311% kept
T HN LEU 71 - HN LEU 7 14.286% * 10.2985% (0.67 10.00 0.30 0.02) = 10.298% kept
HN LYS+ 119 - HN LEU 7 14.286% * 7.3137% (0.95 1.00 1.51 1.16) = 7.314% kept
HN THR 2 - HN LEU 7 14.286% * 4.2277% (0.97 1.00 0.86 0.02) = 4.228% kept
HN GLY 25 - HN LEU 7 14.286% * 2.7412% (0.40 1.00 1.35 0.95) = 2.741% kept
HN THR 106 - HN LEU 7 14.286% * 0.0884% (0.87 1.00 0.02 0.02) = 0.088%
HN ASP- 54 - HN LEU 7 14.286% * 0.0195% (0.19 1.00 0.02 0.02) = 0.020%
Peak 187 (8.73, 8.73, 125.08 ppm):
1 diagonal assignment:
HN LYS+ 20 - HN LYS+ 20 (0.89) kept
Peak 188 (4.92, 8.73, 125.08 ppm):
3 chemical-shift based assignments, quality = 0.288, support = 8.96, residual support = 58.2:
O HA GLU- 19 - HN LYS+ 20 33.333% * 89.8021% (0.30 10.0 9.57 64.49) = 89.802% kept
HA ILE 48 - HN LYS+ 20 33.333% * 10.1530% (0.19 1.0 3.53 2.37) = 10.153% kept
HA GLU- 60 - HN LYS+ 20 33.333% * 0.0449% (0.15 1.0 0.02 0.02) = 0.045%
Peak 189 (1.34, 8.73, 125.08 ppm):
12 chemical-shift based assignments, quality = 0.733, support = 7.03, residual support = 105.8:
O HB2 LYS+ 20 - HN LYS+ 20 8.333% * 58.9247% (0.84 10.0 8.14 127.99) = 58.925% kept
HG2 LYS+ 20 - HN LYS+ 20 8.333% * 19.9574% (0.67 1.0 8.55 127.99) = 19.957% kept
HB3 LEU 35 - HN LYS+ 20 8.333% * 5.0095% (0.96 1.0 1.49 1.31) = 5.009% kept
HB3 LYS+ 21 - HN LYS+ 20 8.333% * 3.6526% (0.17 1.0 6.14 122.22) = 3.653% kept
QG2 THR 10 - HN LYS+ 20 8.333% * 3.3074% (0.30 1.0 3.15 1.14) = 3.307% kept
HB3 LYS+ 58 - HN LYS+ 20 8.333% * 2.8018% (0.55 1.0 1.44 0.12) = 2.802% kept
HB3 LEU 7 - HN LYS+ 20 8.333% * 2.6338% (0.30 1.0 2.51 10.46) = 2.634% kept
HG3 LYS+ 58 - HN LYS+ 20 8.333% * 1.5789% (0.74 1.0 0.61 0.12) = 1.579% kept
HG3 ARG+ 47 - HN LYS+ 20 8.333% * 1.0587% (0.51 1.0 0.59 0.02) = 1.059% kept
HB3 LEU 28 - HN LYS+ 20 8.333% * 0.9721% (0.84 1.0 0.33 0.02) = 0.972%
QG LYS+ 120 - HN LYS+ 20 8.333% * 0.0673% (0.96 1.0 0.02 0.02) = 0.067%
QG LYS+ 109 - HN LYS+ 20 8.333% * 0.0357% (0.51 1.0 0.02 0.02) = 0.036%
Peak 190 (1.12, 8.73, 125.08 ppm):
9 chemical-shift based assignments, quality = 0.844, support = 7.5, residual support = 107.7:
O HB3 LYS+ 20 - HN LYS+ 20 11.111% * 61.7687% (0.92 10.0 8.30 127.99) = 61.769% kept
HG3 LYS+ 20 - HN LYS+ 20 11.111% * 22.0702% (0.74 1.0 8.85 127.99) = 22.070% kept
QG2 THR 10 - HN LYS+ 20 11.111% * 9.1548% (0.86 1.0 3.15 1.14) = 9.155% kept
HG3 LYS+ 32 - HN LYS+ 20 11.111% * 3.7366% (0.40 1.0 2.78 8.63) = 3.737% kept
QG2 THR 11 - HN LYS+ 20 11.111% * 2.0347% (0.63 1.0 0.96 0.02) = 2.035% kept
HB3 LEU 68 - HN LYS+ 20 11.111% * 1.0833% (0.67 1.0 0.48 0.29) = 1.083% kept
QG2 THR 2 - HN LYS+ 20 11.111% * 0.0545% (0.81 1.0 0.02 0.02) = 0.055%
QG2 THR 14 - HN LYS+ 20 11.111% * 0.0523% (0.78 1.0 0.02 0.02) = 0.052%
HG3 ARG+ 78 - HN LYS+ 20 11.111% * 0.0449% (0.67 1.0 0.02 0.02) = 0.045%
Peak 191 (1.99, 8.73, 125.08 ppm):
11 chemical-shift based assignments, quality = 0.625, support = 5.3, residual support = 38.9:
HB2 GLU- 19 - HN LYS+ 20 9.091% * 58.6945% (0.70 7.74 64.49) = 58.694% kept
HB ILE 9 - HN LYS+ 20 9.091% * 13.0583% (0.43 2.79 6.69) = 13.058% kept
HB2 LYS+ 33 - HN LYS+ 20 9.091% * 9.2648% (0.59 1.46 0.69) = 9.265% kept
HB3 LYS+ 34 - HN LYS+ 20 9.091% * 8.0095% (0.30 2.48 0.91) = 8.010% kept
HG2 PRO 17 - HN LYS+ 20 9.091% * 7.2978% (0.95 0.71 0.02) = 7.298% kept
HB3 GLU- 36 - HN LYS+ 20 9.091% * 1.4081% (0.36 0.36 0.02) = 1.408% kept
HG3 MET 46 - HN LYS+ 20 9.091% * 1.0493% (0.24 0.40 0.02) = 1.049% kept
HB2 MET 46 - HN LYS+ 20 9.091% * 0.8464% (0.15 0.52 0.02) = 0.846%
HB3 MET 26 - HN LYS+ 20 9.091% * 0.1746% (0.81 0.02 0.02) = 0.175%
QG MET 102 - HN LYS+ 20 9.091% * 0.1183% (0.55 0.02 0.02) = 0.118%
HG3 PRO 23 - HN LYS+ 20 9.091% * 0.0784% (0.36 0.02 0.12) = 0.078%
Peak 192 (4.52, 8.73, 125.08 ppm):
12 chemical-shift based assignments, quality = 0.681, support = 6.74, residual support = 111.7:
O HA LYS+ 20 - HN LYS+ 20 8.333% * 87.2649% (0.67 10.0 7.61 127.99) = 87.265% kept
HB THR 11 - HN LYS+ 20 8.333% * 5.2853% (0.84 1.0 0.96 0.02) = 5.285% kept
HA ASP- 93 - HN LYS+ 20 8.333% * 3.8358% (0.70 1.0 0.83 0.68) = 3.836% kept
HA PRO 23 - HN LYS+ 20 8.333% * 3.1214% (0.89 1.0 0.53 0.12) = 3.121% kept
HA THR 41 - HN LYS+ 20 8.333% * 0.1245% (0.95 1.0 0.02 0.02) = 0.125%
HA SER 45 - HN LYS+ 20 8.333% * 0.0822% (0.63 1.0 0.02 0.02) = 0.082%
HA PHE 91 - HN LYS+ 20 8.333% * 0.0771% (0.59 1.0 0.02 0.02) = 0.077%
HA MET 96 - HN LYS+ 20 8.333% * 0.0771% (0.59 1.0 0.02 0.02) = 0.077%
HA THR 14 - HN LYS+ 20 8.333% * 0.0522% (0.40 1.0 0.02 0.02) = 0.052%
HA ASP- 90 - HN LYS+ 20 8.333% * 0.0317% (0.24 1.0 0.02 0.02) = 0.032%
HA TYR 100 - HN LYS+ 20 8.333% * 0.0283% (0.22 1.0 0.02 1.46) = 0.028%
HA THR 62 - HN LYS+ 20 8.333% * 0.0196% (0.15 1.0 0.02 0.12) = 0.020%
Peak 193 (2.24, 8.73, 125.08 ppm):
7 chemical-shift based assignments, quality = 0.367, support = 0.916, residual support = 7.82:
HB2 GLN 49 - HN LYS+ 20 14.286% * 28.8356% (0.43 0.89 0.17) = 28.836% kept
HB3 TYR 22 - HN LYS+ 20 14.286% * 28.5254% (0.27 1.42 27.07) = 28.525% kept
HG2 GLN 49 - HN LYS+ 20 14.286% * 17.2305% (0.40 0.58 0.17) = 17.230% kept
HG2 PRO 23 - HN LYS+ 20 14.286% * 15.3298% (0.22 0.95 0.12) = 15.330% kept
QG GLU- 94 - HN LYS+ 20 14.286% * 4.9306% (0.78 0.09 0.02) = 4.931% kept
HB VAL 84 - HN LYS+ 20 14.286% * 3.7781% (0.33 0.15 0.02) = 3.778% kept
HG2 MET 46 - HN LYS+ 20 14.286% * 1.3700% (0.92 0.02 0.02) = 1.370% kept
Peak 194 (7.55, 8.73, 125.08 ppm):
1 chemical-shift based assignment, quality = 0.895, support = 11.3, residual support = 122.2:
T HN LYS+ 21 - HN LYS+ 20 100.000% *100.0000% (0.89 10.00 11.30 122.22) = 100.000% kept
Peak 195 (5.05, 8.73, 125.08 ppm):
1 chemical-shift based assignment, quality = 0.841, support = 1.58, residual support = 1.58:
HA GLU- 8 - HN LYS+ 20 100.000% *100.0000% (0.84 1.58 1.58) = 100.000% kept
Peak 196 (1.52, 8.73, 125.08 ppm):
10 chemical-shift based assignments, quality = 0.78, support = 4.66, residual support = 60.8:
QD LYS+ 21 - HN LYS+ 20 10.000% * 36.6671% (0.95 6.01 122.22) = 36.667% kept
QD LYS+ 32 - HN LYS+ 20 10.000% * 25.3477% (0.95 4.16 8.63) = 25.348% kept
HG12 ILE 9 - HN LYS+ 20 10.000% * 11.5022% (0.59 3.05 6.69) = 11.502% kept
HD3 LYS+ 20 - HN LYS+ 20 10.000% * 10.1662% (0.19 8.26 127.99) = 10.166% kept
HB3 LYS+ 58 - HN LYS+ 20 10.000% * 7.1593% (0.77 1.44 0.12) = 7.159% kept
QD LYS+ 118 - HN LYS+ 20 10.000% * 4.4177% (0.74 0.93 0.11) = 4.418% kept
QG LYS+ 33 - HN LYS+ 20 10.000% * 3.4296% (0.30 1.79 0.69) = 3.430% kept
HB3 ARG+ 47 - HN LYS+ 20 10.000% * 1.2250% (0.40 0.48 0.02) = 1.225% kept
HG2 LYS+ 66 - HN LYS+ 20 10.000% * 0.0606% (0.47 0.02 0.02) = 0.061%
HG LEU 61 - HN LYS+ 20 10.000% * 0.0246% (0.19 0.02 0.02) = 0.025%
Peak 197 (0.85, 8.73, 125.08 ppm):
12 chemical-shift based assignments, quality = 0.78, support = 2.1, residual support = 3.98:
QD1 ILE 9 - HN LYS+ 20 8.333% * 22.6354% (0.94 2.43 6.69) = 22.635% kept
QG2 THR 10 - HN LYS+ 20 8.333% * 22.4018% (0.71 3.15 1.14) = 22.402% kept
QD1 LEU 68 - HN LYS+ 20 8.333% * 13.7665% (0.95 1.45 0.29) = 13.766% kept
QD1 LEU 7 - HN LYS+ 20 8.333% * 13.6302% (0.43 3.15 10.46) = 13.630% kept
QG2 ILE 9 - HN LYS+ 20 8.333% * 10.9952% (0.87 1.27 6.69) = 10.995% kept
QG1 VAL 84 - HN LYS+ 20 8.333% * 4.4004% (0.89 0.49 0.02) = 4.400% kept
QD1 LEU 50 - HN LYS+ 20 8.333% * 3.9066% (0.67 0.59 0.02) = 3.907% kept
QD2 LEU 37 - HN LYS+ 20 8.333% * 3.3979% (0.92 0.37 0.02) = 3.398% kept
QG2 VAL 84 - HN LYS+ 20 8.333% * 3.1001% (0.63 0.50 0.02) = 3.100% kept
HG LEU 71 - HN LYS+ 20 8.333% * 1.4811% (0.43 0.34 0.02) = 1.481% kept
QG2 VAL 39 - HN LYS+ 20 8.333% * 0.1676% (0.84 0.02 0.02) = 0.168%
QG2 ILE 79 - HN LYS+ 20 8.333% * 0.1172% (0.59 0.02 0.02) = 0.117%
Peak 198 (8.88, 8.73, 125.08 ppm):
3 chemical-shift based assignments, quality = 0.304, support = 2.89, residual support = 2.84:
HN MET 18 - HN LYS+ 20 33.333% * 54.5141% (0.36 3.17 3.63) = 54.514% kept
HN TYR 5 - HN LYS+ 20 33.333% * 27.5840% (0.17 3.44 2.43) = 27.584% kept
HN VAL 43 - HN LYS+ 20 33.333% * 17.9019% (0.33 1.15 1.04) = 17.902% kept
Peak 200 (1.76, 8.73, 125.08 ppm):
9 chemical-shift based assignments, quality = 0.412, support = 5.45, residual support = 86.7:
HD2 LYS+ 20 - HN LYS+ 20 11.111% * 67.5538% (0.27 7.73 127.99) = 67.554% kept
HD2 LYS+ 34 - HN LYS+ 20 11.111% * 24.1229% (0.81 0.92 0.91) = 24.123% kept
HB2 LEU 37 - HN LYS+ 20 11.111% * 5.4587% (0.63 0.27 0.02) = 5.459% kept
QD1 LEU 71 - HN LYS+ 20 11.111% * 0.6290% (0.97 0.02 0.02) = 0.629%
QB LYS+ 109 - HN LYS+ 20 11.111% * 0.6276% (0.97 0.02 0.02) = 0.628%
QB ARG+ 78 - HN LYS+ 20 11.111% * 0.6235% (0.96 0.02 0.02) = 0.623%
HB3 LEU 71 - HN LYS+ 20 11.111% * 0.5456% (0.84 0.02 0.02) = 0.546%
HB2 LEU 61 - HN LYS+ 20 11.111% * 0.2820% (0.43 0.02 0.02) = 0.282%
HB3 LYS+ 66 - HN LYS+ 20 11.111% * 0.1568% (0.24 0.02 0.02) = 0.157%
Peak 201 (9.13, 8.73, 125.08 ppm):
2 chemical-shift based assignments, quality = 0.874, support = 2.77, residual support = 6.16:
HN ILE 9 - HN LYS+ 20 50.000% * 87.5469% (0.97 2.91 6.69) = 87.547% kept
HN ILE 48 - HN LYS+ 20 50.000% * 12.4531% (0.22 1.85 2.37) = 12.453% kept
Peak 202 (9.10, 9.11, 125.01 ppm):
1 diagonal assignment:
HN ILE 48 - HN ILE 48 (0.55) kept
Peak 203 (4.66, 9.11, 125.01 ppm):
7 chemical-shift based assignments, quality = 0.461, support = 6.5, residual support = 29.3:
O HA ARG+ 47 - HN ILE 48 14.286% * 78.2060% (0.47 10.0 7.69 35.26) = 78.206% kept
HA LEU 61 - HN ILE 48 14.286% * 12.4840% (0.56 1.0 2.65 13.12) = 12.484% kept
HA MET 18 - HN ILE 48 14.286% * 5.0016% (0.31 1.0 1.95 1.13) = 5.002% kept
HA PRO 17 - HN ILE 48 14.286% * 3.1688% (0.24 1.0 1.58 0.02) = 3.169% kept
HA SER 27 - HN ILE 48 14.286% * 1.0183% (0.16 1.0 0.75 0.13) = 1.018% kept
HA SER 67 - HN ILE 48 14.286% * 0.0943% (0.56 1.0 0.02 0.02) = 0.094%
HA ASP- 15 - HN ILE 48 14.286% * 0.0272% (0.16 1.0 0.02 0.02) = 0.027%
Peak 204 (2.16, 9.11, 125.01 ppm):
10 chemical-shift based assignments, quality = 0.576, support = 6.89, residual support = 179.5:
O HB ILE 48 - HN ILE 48 10.000% * 97.0126% (0.58 10.0 7.09 185.03) = 97.013% kept
HG3 GLU- 19 - HN ILE 48 10.000% * 1.5446% (0.22 1.0 0.85 0.83) = 1.545% kept
HB2 GLU- 36 - HN ILE 48 10.000% * 1.2017% (0.54 1.0 0.27 0.02) = 1.202% kept
QG GLU- 98 - HN ILE 48 10.000% * 0.0549% (0.33 1.0 0.02 0.02) = 0.055%
QG GLU- 101 - HN ILE 48 10.000% * 0.0472% (0.28 1.0 0.02 0.02) = 0.047%
HB2 LEU 68 - HN ILE 48 10.000% * 0.0364% (0.22 1.0 0.02 0.02) = 0.036%
HB2 MET 26 - HN ILE 48 10.000% * 0.0270% (0.16 1.0 0.02 0.02) = 0.027%
QG GLU- 89 - HN ILE 48 10.000% * 0.0270% (0.16 1.0 0.02 0.02) = 0.027%
HG LEU 68 - HN ILE 48 10.000% * 0.0270% (0.16 1.0 0.02 0.02) = 0.027%
HG2 GLU- 3 - HN ILE 48 10.000% * 0.0216% (0.13 1.0 0.02 1.33) = 0.022%
Peak 205 (1.60, 9.11, 125.01 ppm):
12 chemical-shift based assignments, quality = 0.339, support = 5.08, residual support = 38.2:
HB3 GLN 49 - HN ILE 48 8.333% * 58.1014% (0.47 6.02 53.26) = 58.101% kept
HG2 ARG+ 47 - HN ILE 48 8.333% * 19.5530% (0.15 6.51 35.26) = 19.553% kept
HB2 LEU 57 - HN ILE 48 8.333% * 8.2809% (0.22 1.83 1.70) = 8.281% kept
HB3 LYS+ 58 - HN ILE 48 8.333% * 6.0680% (0.18 1.60 1.60) = 6.068% kept
QD LYS+ 58 - HN ILE 48 8.333% * 4.0458% (0.13 1.51 1.60) = 4.046% kept
HD3 LYS+ 33 - HN ILE 48 8.333% * 1.5145% (0.26 0.28 1.98) = 1.514% kept
HD3 LYS+ 34 - HN ILE 48 8.333% * 0.9982% (0.18 0.27 0.02) = 0.998%
HG2 LYS+ 34 - HN ILE 48 8.333% * 0.8064% (0.15 0.27 0.02) = 0.806%
HB3 LEU 37 - HN ILE 48 8.333% * 0.2389% (0.58 0.02 0.02) = 0.239%
QD LYS+ 66 - HN ILE 48 8.333% * 0.2013% (0.49 0.02 0.19) = 0.201%
HB VAL 73 - HN ILE 48 8.333% * 0.1173% (0.28 0.02 0.02) = 0.117%
QB ARG+ 115 - HN ILE 48 8.333% * 0.0744% (0.18 0.02 0.02) = 0.074%
Peak 206 (1.32, 9.11, 125.01 ppm):
12 chemical-shift based assignments, quality = 0.349, support = 3.88, residual support = 73.2:
HG12 ILE 48 - HN ILE 48 8.333% * 35.6369% (0.31 7.09 185.03) = 35.637% kept
HB3 LYS+ 21 - HN ILE 48 8.333% * 20.9029% (0.52 2.44 22.04) = 20.903% kept
QG2 THR 10 - HN ILE 48 8.333% * 12.7870% (0.21 3.73 11.32) = 12.787% kept
HG3 LYS+ 58 - HN ILE 48 8.333% * 9.5659% (0.47 1.25 1.60) = 9.566% kept
HB3 LYS+ 58 - HN ILE 48 8.333% * 6.9023% (0.26 1.60 1.60) = 6.902% kept
HG2 LYS+ 20 - HN ILE 48 8.333% * 4.8980% (0.51 0.59 2.37) = 4.898% kept
HB3 LEU 35 - HN ILE 48 8.333% * 3.8095% (0.26 0.89 0.78) = 3.810% kept
QG LYS+ 21 - HN ILE 48 8.333% * 3.6520% (0.13 1.72 22.04) = 3.652% kept
HB2 LYS+ 20 - HN ILE 48 8.333% * 1.1727% (0.09 0.80 2.37) = 1.173% kept
HB3 LEU 28 - HN ILE 48 8.333% * 0.4941% (0.09 0.34 0.02) = 0.494%
QG LYS+ 92 - HN ILE 48 8.333% * 0.0930% (0.28 0.02 0.02) = 0.093%
QG LYS+ 120 - HN ILE 48 8.333% * 0.0857% (0.26 0.02 0.02) = 0.086%
Peak 207 (0.76, 9.11, 125.01 ppm):
4 chemical-shift based assignments, quality = 0.394, support = 5.39, residual support = 101.5:
QG2 ILE 48 - HN ILE 48 25.000% * 51.8500% (0.35 7.81 185.03) = 51.850% kept
QD1 LEU 61 - HN ILE 48 25.000% * 25.6802% (0.58 2.37 13.12) = 25.680% kept
QG2 THR 10 - HN ILE 48 25.000% * 18.8991% (0.27 3.73 11.32) = 18.899% kept
QD2 LEU 35 - HN ILE 48 25.000% * 3.5708% (0.31 0.62 0.78) = 3.571% kept
Peak 208 (4.95, 9.11, 125.01 ppm):
3 chemical-shift based assignments, quality = 0.582, support = 7.22, residual support = 170.8:
O HA ILE 48 - HN ILE 48 33.333% * 92.2753% (0.58 10.0 7.68 185.03) = 92.275% kept
HA GLU- 19 - HN ILE 48 33.333% * 7.6508% (0.56 1.0 1.72 0.83) = 7.651% kept
HA ASP- 6 - HN ILE 48 33.333% * 0.0739% (0.47 1.0 0.02 4.09) = 0.074%
Peak 209 (1.16, 9.11, 125.01 ppm):
7 chemical-shift based assignments, quality = 0.371, support = 4.3, residual support = 64.1:
QG2 THR 10 - HN ILE 48 14.286% * 51.8556% (0.46 3.73 11.32) = 51.856% kept
HG13 ILE 48 - HN ILE 48 14.286% * 31.3213% (0.15 7.09 185.03) = 31.321% kept
HB3 LEU 57 - HN ILE 48 14.286% * 15.8104% (0.55 0.94 1.70) = 15.810% kept
QG2 THR 111 - HN ILE 48 14.286% * 0.3544% (0.58 0.02 0.02) = 0.354%
HG2 ARG+ 74 - HN ILE 48 14.286% * 0.3536% (0.58 0.02 0.02) = 0.354%
QG LYS+ 118 - HN ILE 48 14.286% * 0.1589% (0.26 0.02 0.02) = 0.159%
QG2 THR 42 - HN ILE 48 14.286% * 0.1457% (0.24 0.02 0.02) = 0.146%
Peak 210 (0.64, 9.11, 125.01 ppm):
5 chemical-shift based assignments, quality = 0.446, support = 7.48, residual support = 157.0:
QD1 ILE 48 - HN ILE 48 20.000% * 84.2316% (0.49 8.42 185.03) = 84.232% kept
QG2 THR 10 - HN ILE 48 20.000% * 9.2345% (0.12 3.73 11.32) = 9.235% kept
QD1 LEU 31 - HN ILE 48 20.000% * 5.9167% (0.40 0.72 0.87) = 5.917% kept
QB ALA 24 - HN ILE 48 20.000% * 0.4433% (0.24 0.09 0.02) = 0.443%
QG1 VAL 4 - HN ILE 48 20.000% * 0.1739% (0.42 0.02 0.02) = 0.174%
Peak 211 (1.47, 9.11, 125.01 ppm):
8 chemical-shift based assignments, quality = 0.405, support = 3.32, residual support = 20.0:
HB2 LYS+ 21 - HN ILE 48 12.500% * 33.9816% (0.52 1.99 22.04) = 33.982% kept
HB3 ARG+ 47 - HN ILE 48 12.500% * 33.9279% (0.16 6.39 35.26) = 33.928% kept
HB3 LYS+ 58 - HN ILE 48 12.500% * 29.5375% (0.57 1.60 1.60) = 29.537% kept
QG LYS+ 33 - HN ILE 48 12.500% * 2.0080% (0.22 0.28 1.98) = 2.008% kept
HG12 ILE 79 - HN ILE 48 12.500% * 0.3423% (0.52 0.02 0.02) = 0.342%
HG2 ARG+ 78 - HN ILE 48 12.500% * 0.0850% (0.13 0.02 0.02) = 0.085%
HG12 ILE 9 - HN ILE 48 12.500% * 0.0589% (0.09 0.02 0.02) = 0.059%
HG13 ILE 9 - HN ILE 48 12.500% * 0.0589% (0.09 0.02 0.02) = 0.059%
Peak 212 (1.83, 9.11, 125.01 ppm):
8 chemical-shift based assignments, quality = 0.489, support = 2.17, residual support = 5.31:
HB2 LEU 50 - HN ILE 48 12.500% * 25.8803% (0.49 2.91 3.58) = 25.880% kept
HB3 MET 46 - HN ILE 48 12.500% * 23.9277% (0.47 2.81 8.28) = 23.928% kept
HG2 LYS+ 32 - HN ILE 48 12.500% * 19.1903% (0.54 1.95 8.70) = 19.190% kept
HB2 LEU 35 - HN ILE 48 12.500% * 12.9743% (0.55 1.29 0.78) = 12.974% kept
HG LEU 35 - HN ILE 48 12.500% * 12.2583% (0.55 1.22 0.78) = 12.258% kept
HB VAL 82 - HN ILE 48 12.500% * 3.4065% (0.16 1.15 11.80) = 3.407% kept
QB LYS+ 32 - HN ILE 48 12.500% * 1.5385% (0.16 0.52 8.70) = 1.538% kept
HG3 PRO 17 - HN ILE 48 12.500% * 0.8242% (0.15 0.31 0.02) = 0.824%
Peak 213 (2.35, 9.11, 125.01 ppm):
1 chemical-shift based assignment, quality = 0.552, support = 0.868, residual support = 3.35:
HG2 GLU- 60 - HN ILE 48 100.000% *100.0000% (0.55 0.87 3.35) = 100.000% kept
Peak 214 (3.02, 9.11, 125.01 ppm):
4 chemical-shift based assignments, quality = 0.345, support = 4.16, residual support = 19.7:
HD3 ARG+ 47 - HN ILE 48 25.000% * 53.8693% (0.15 6.55 35.26) = 53.869% kept
HE2 LYS+ 58 - HN ILE 48 25.000% * 45.6679% (0.58 1.38 1.60) = 45.668% kept
HB2 TYR 100 - HN ILE 48 25.000% * 0.3735% (0.33 0.02 0.02) = 0.373%
HB2 ASP- 52 - HN ILE 48 25.000% * 0.0893% (0.08 0.02 0.02) = 0.089%
Peak 215 (8.95, 9.11, 125.01 ppm):
2 chemical-shift based assignments, quality = 0.537, support = 0.0806, residual support = 0.125:
T HN SER 27 - HN ILE 48 50.000% * 99.5884% (0.54 10.00 0.08 0.13) = 99.588% kept
HN LEU 7 - HN ILE 48 50.000% * 0.4116% (0.09 1.00 0.02 0.02) = 0.412%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 216 (4.80, 9.11, 125.01 ppm):
1 chemical-shift based assignment, quality = 0.564, support = 6.27, residual support = 53.3:
HA GLN 49 - HN ILE 48 100.000% *100.0000% (0.56 6.27 53.26) = 100.000% kept
Peak 219 (4.01, 8.23, 124.69 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 220 (8.23, 8.23, 124.69 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 221 (4.78, 8.23, 124.69 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 222 (0.86, 8.23, 124.69 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 223 (1.87, 8.38, 124.36 ppm):
11 chemical-shift based assignments, quality = 0.408, support = 1.59, residual support = 4.07:
O QB GLU- 98 - HN GLU- 98 9.091% * 97.5454% (0.41 10.0 1.62 4.18) = 97.545% kept
HG3 GLU- 3 - HN GLU- 98 9.091% * 1.6542% (0.20 1.0 0.57 0.02) = 1.654% kept
HB2 LYS+ 69 - HN GLU- 98 9.091% * 0.1293% (0.45 1.0 0.02 0.02) = 0.129%
QB GLU- 60 - HN GLU- 98 9.091% * 0.1279% (0.44 1.0 0.02 0.02) = 0.128%
HB VAL 39 - HN GLU- 98 9.091% * 0.1044% (0.36 1.0 0.02 0.02) = 0.104%
HB2 LYS+ 58 - HN GLU- 98 9.091% * 0.1044% (0.36 1.0 0.02 0.02) = 0.104%
QB GLU- 89 - HN GLU- 98 9.091% * 0.0947% (0.33 1.0 0.02 0.02) = 0.095%
QB GLU- 101 - HN GLU- 98 9.091% * 0.0738% (0.25 1.0 0.02 0.02) = 0.074%
HG3 PRO 17 - HN GLU- 98 9.091% * 0.0585% (0.20 1.0 0.02 0.02) = 0.058%
QB LYS+ 32 - HN GLU- 98 9.091% * 0.0536% (0.18 1.0 0.02 0.02) = 0.054%
HB VAL 82 - HN GLU- 98 9.091% * 0.0536% (0.18 1.0 0.02 0.02) = 0.054%
Peak 224 (8.39, 8.38, 124.36 ppm):
1 diagonal assignment:
HN GLU- 98 - HN GLU- 98 (0.43) kept
Peak 225 (2.19, 8.38, 124.36 ppm):
12 chemical-shift based assignments, quality = 0.393, support = 2.64, residual support = 2.98:
QG GLU- 98 - HN GLU- 98 8.333% * 71.3305% (0.39 3.51 4.18) = 71.331% kept
HB2 MET 26 - HN GLU- 98 8.333% * 14.3704% (0.45 0.61 0.02) = 14.370% kept
HG2 GLU- 3 - HN GLU- 98 8.333% * 11.2921% (0.45 0.49 0.02) = 11.292% kept
QG GLU- 89 - HN GLU- 98 8.333% * 0.4689% (0.45 0.02 0.02) = 0.469%
HG LEU 68 - HN GLU- 98 8.333% * 0.4689% (0.45 0.02 0.02) = 0.469%
HB2 LEU 68 - HN GLU- 98 8.333% * 0.4597% (0.44 0.02 0.02) = 0.460%
HG3 GLU- 19 - HN GLU- 98 8.333% * 0.4597% (0.44 0.02 0.02) = 0.460%
QG GLU- 101 - HN GLU- 98 8.333% * 0.4329% (0.41 0.02 0.02) = 0.433%
HG3 GLU- 36 - HN GLU- 98 8.333% * 0.2655% (0.25 0.02 0.02) = 0.265%
HB2 GLU- 36 - HN GLU- 98 8.333% * 0.2283% (0.22 0.02 0.02) = 0.228%
HB ILE 48 - HN GLU- 98 8.333% * 0.1304% (0.12 0.02 0.02) = 0.130%
HG2 PRO 23 - HN GLU- 98 8.333% * 0.0928% (0.09 0.02 0.02) = 0.093%
Peak 227 (4.00, 8.38, 124.36 ppm):
3 chemical-shift based assignments, quality = 0.449, support = 2.91, residual support = 14.5:
O HA VAL 97 - HN GLU- 98 33.333% * 99.8524% (0.45 10.0 2.92 14.51) = 99.852% kept
HA1 GLY 53 - HN GLU- 98 33.333% * 0.0990% (0.45 1.0 0.02 0.02) = 0.099%
HA VAL 114 - HN GLU- 98 33.333% * 0.0486% (0.22 1.0 0.02 0.02) = 0.049%
Peak 228 (4.23, 8.38, 124.36 ppm):
12 chemical-shift based assignments, quality = 0.28, support = 1.01, residual support = 1.89:
HA LYS+ 99 - HN GLU- 98 8.333% * 76.4796% (0.29 1.28 2.47) = 76.480% kept
HB THR 2 - HN GLU- 98 8.333% * 7.1855% (0.29 0.12 0.02) = 7.186% kept
HA THR 2 - HN GLU- 98 8.333% * 6.0394% (0.08 0.37 0.02) = 6.039% kept
HA ALA 116 - HN GLU- 98 8.333% * 1.8384% (0.45 0.02 0.02) = 1.838% kept
HA GLU- 3 - HN GLU- 98 8.333% * 1.8262% (0.45 0.02 0.02) = 1.826% kept
HB THR 85 - HN GLU- 98 8.333% * 1.7429% (0.42 0.02 0.02) = 1.743% kept
HA GLU- 101 - HN GLU- 98 8.333% * 1.4754% (0.36 0.02 0.02) = 1.475% kept
HA LYS+ 92 - HN GLU- 98 8.333% * 1.1919% (0.29 0.02 0.02) = 1.192% kept
HA MET 26 - HN GLU- 98 8.333% * 0.8260% (0.20 0.02 0.02) = 0.826%
HA GLU- 94 - HN GLU- 98 8.333% * 0.8260% (0.20 0.02 0.02) = 0.826%
HA LEU 71 - HN GLU- 98 8.333% * 0.2843% (0.07 0.02 0.02) = 0.284%
HA1 GLY 76 - HN GLU- 98 8.333% * 0.2843% (0.07 0.02 0.02) = 0.284%
Peak 229 (2.02, 8.38, 124.36 ppm):
14 chemical-shift based assignments, quality = 0.323, support = 1.96, residual support = 8.14:
HB VAL 97 - HN GLU- 98 7.143% * 50.8794% (0.31 2.89 14.51) = 50.879% kept
QB LYS+ 99 - HN GLU- 98 7.143% * 30.3142% (0.42 1.25 2.47) = 30.314% kept
QG MET 96 - HN GLU- 98 7.143% * 12.5293% (0.27 0.81 0.02) = 12.529% kept
HB3 MET 26 - HN GLU- 98 7.143% * 2.6418% (0.11 0.41 0.02) = 2.642% kept
HG3 GLU- 60 - HN GLU- 98 7.143% * 0.4949% (0.43 0.02 0.02) = 0.495%
HB ILE 79 - HN GLU- 98 7.143% * 0.4851% (0.42 0.02 0.02) = 0.485%
HB VAL 114 - HN GLU- 98 7.143% * 0.4600% (0.40 0.02 0.02) = 0.460%
HG3 MET 46 - HN GLU- 98 7.143% * 0.4284% (0.38 0.02 0.02) = 0.428%
QB MET 18 - HN GLU- 98 7.143% * 0.4284% (0.38 0.02 0.02) = 0.428%
HB3 LYS+ 34 - HN GLU- 98 7.143% * 0.3919% (0.34 0.02 0.02) = 0.392%
HB ILE 9 - HN GLU- 98 7.143% * 0.3111% (0.27 0.02 0.02) = 0.311%
QG MET 102 - HN GLU- 98 7.143% * 0.2496% (0.22 0.02 0.02) = 0.250%
HG3 GLN 49 - HN GLU- 98 7.143% * 0.2108% (0.18 0.02 0.02) = 0.211%
HB2 GLU- 19 - HN GLU- 98 7.143% * 0.1749% (0.15 0.02 0.02) = 0.175%
Peak 230 (7.85, 8.38, 124.36 ppm):
3 chemical-shift based assignments, quality = 0.44, support = 2.81, residual support = 14.5:
T HN VAL 97 - HN GLU- 98 33.333% * 99.9075% (0.44 10.00 2.82 14.51) = 99.908% kept
HN GLY 53 - HN GLU- 98 33.333% * 0.0577% (0.25 1.00 0.02 0.02) = 0.058%
HN LYS+ 118 - HN GLU- 98 33.333% * 0.0348% (0.15 1.00 0.02 0.02) = 0.035%
Peak 232 (4.69, 8.59, 124.22 ppm):
5 chemical-shift based assignments, quality = 0.647, support = 5.01, residual support = 32.6:
O HA MET 18 - HN GLU- 19 20.000% * 98.6226% (0.65 10.0 5.07 33.04) = 98.623% kept
HA SER 27 - HN GLU- 19 20.000% * 1.0522% (0.90 1.0 0.15 0.02) = 1.052% kept
HA ASN 88 - HN GLU- 19 20.000% * 0.1407% (0.92 1.0 0.02 0.02) = 0.141%
HA ASP- 63 - HN GLU- 19 20.000% * 0.1273% (0.84 1.0 0.02 0.02) = 0.127%
HA ASP- 52 - HN GLU- 19 20.000% * 0.0572% (0.38 1.0 0.02 0.02) = 0.057%
Peak 233 (2.26, 8.59, 124.22 ppm):
6 chemical-shift based assignments, quality = 0.719, support = 5.02, residual support = 57.7:
HG2 GLU- 19 - HN GLU- 19 16.667% * 62.9442% (0.61 7.45 91.29) = 62.944% kept
HB2 GLN 49 - HN GLU- 19 16.667% * 15.7531% (0.99 1.14 0.21) = 15.753% kept
HB3 TYR 22 - HN GLU- 19 16.667% * 9.5533% (0.90 0.77 1.66) = 9.553% kept
HB VAL 84 - HN GLU- 19 16.667% * 9.1826% (0.95 0.70 0.40) = 9.183% kept
HG2 MET 46 - HN GLU- 19 16.667% * 2.5117% (0.34 0.53 0.12) = 2.512% kept
QG GLU- 94 - HN GLU- 19 16.667% * 0.0551% (0.20 0.02 0.02) = 0.055%
Peak 234 (2.57, 8.59, 124.22 ppm):
6 chemical-shift based assignments, quality = 0.791, support = 4.94, residual support = 27.9:
QG MET 18 - HN GLU- 19 16.667% * 84.1839% (0.87 5.55 33.04) = 84.184% kept
HB3 TYR 5 - HN GLU- 19 16.667% * 13.6888% (0.41 1.91 0.93) = 13.689% kept
HB3 ASP- 93 - HN GLU- 19 16.667% * 1.7157% (0.28 0.35 0.02) = 1.716% kept
HB3 ASP- 44 - HN GLU- 19 16.667% * 0.2260% (0.65 0.02 0.02) = 0.226%
HB2 ASP- 90 - HN GLU- 19 16.667% * 0.1079% (0.31 0.02 0.02) = 0.108%
HB3 HIS 80 - HN GLU- 19 16.667% * 0.0778% (0.22 0.02 0.02) = 0.078%
Peak 235 (4.92, 8.59, 124.22 ppm):
2 chemical-shift based assignments, quality = 0.34, support = 6.96, residual support = 90.1:
O HA GLU- 19 - HN GLU- 19 50.000% * 98.7315% (0.34 10.0 7.04 91.29) = 98.732% kept
HA ILE 48 - HN GLU- 19 50.000% * 1.2685% (0.22 1.0 0.39 0.83) = 1.268% kept
Peak 237 (1.11, 8.59, 124.22 ppm):
9 chemical-shift based assignments, quality = 0.862, support = 4.24, residual support = 42.5:
HG3 LYS+ 20 - HN GLU- 19 11.111% * 38.6263% (0.99 5.22 64.49) = 38.626% kept
HB3 LYS+ 20 - HN GLU- 19 11.111% * 26.8910% (0.65 5.57 64.49) = 26.891% kept
QG2 THR 10 - HN GLU- 19 11.111% * 19.3948% (0.91 2.86 0.71) = 19.395% kept
QG2 THR 11 - HN GLU- 19 11.111% * 8.4858% (0.95 1.20 0.02) = 8.486% kept
HG3 LYS+ 32 - HN GLU- 19 11.111% * 6.3606% (0.76 1.12 2.21) = 6.361% kept
QG2 THR 2 - HN GLU- 19 11.111% * 0.0727% (0.49 0.02 0.02) = 0.073%
QG2 THR 14 - HN GLU- 19 11.111% * 0.0669% (0.45 0.02 0.02) = 0.067%
HG3 ARG+ 78 - HN GLU- 19 11.111% * 0.0509% (0.34 0.02 0.02) = 0.051%
HB3 LEU 68 - HN GLU- 19 11.111% * 0.0509% (0.34 0.02 0.02) = 0.051%
Peak 238 (8.58, 8.59, 124.22 ppm):
1 diagonal assignment:
HN GLU- 19 - HN GLU- 19 (0.92) kept
Peak 239 (6.71, 9.24, 123.98 ppm):
2 chemical-shift based assignments, quality = 0.855, support = 5.0, residual support = 31.8:
QD TYR 5 - HN ASP- 6 50.000% * 74.5059% (0.89 5.89 42.14) = 74.506% kept
QD PHE 51 - HN ASP- 6 50.000% * 25.4941% (0.75 2.41 1.54) = 25.494% kept
Peak 240 (9.23, 9.24, 123.98 ppm):
1 diagonal assignment:
HN ASP- 6 - HN ASP- 6 (0.72) kept
Peak 241 (2.60, 9.24, 123.98 ppm):
9 chemical-shift based assignments, quality = 0.816, support = 5.11, residual support = 35.8:
O HB3 ASP- 6 - HN ASP- 6 11.111% * 67.1571% (0.85 10.0 5.28 41.57) = 67.157% kept
HB3 ASP- 75 - HN ASP- 6 11.111% * 15.9415% (0.89 1.0 4.53 11.92) = 15.942% kept
HB3 TYR 5 - HN ASP- 6 11.111% * 14.2820% (0.61 1.0 5.86 42.14) = 14.282% kept
HB3 HIS 80 - HN ASP- 6 11.111% * 1.4188% (0.80 1.0 0.45 0.02) = 1.419% kept
QB ASN 29 - HN ASP- 6 11.111% * 1.0472% (0.80 1.0 0.33 0.02) = 1.047% kept
QE LYS+ 99 - HN ASP- 6 11.111% * 0.0655% (0.82 1.0 0.02 0.02) = 0.066%
HB3 ASP- 93 - HN ASP- 6 11.111% * 0.0593% (0.75 1.0 0.02 0.02) = 0.059%
QG MET 18 - HN ASP- 6 11.111% * 0.0177% (0.22 1.0 0.02 0.02) = 0.018%
HB3 ASP- 70 - HN ASP- 6 11.111% * 0.0110% (0.14 1.0 0.02 0.02) = 0.011%
Peak 242 (5.40, 9.24, 123.98 ppm):
2 chemical-shift based assignments, quality = 0.856, support = 5.2, residual support = 38.9:
O HA TYR 5 - HN ASP- 6 50.000% * 89.5602% (0.88 10.0 5.46 42.14) = 89.560% kept
HA LYS+ 21 - HN ASP- 6 50.000% * 10.4398% (0.68 1.0 2.99 11.29) = 10.440% kept
Peak 243 (2.78, 9.24, 123.98 ppm):
3 chemical-shift based assignments, quality = 0.838, support = 4.79, residual support = 40.5:
O HB2 ASP- 6 - HN ASP- 6 33.333% * 97.4545% (0.85 10.0 4.91 41.57) = 97.454% kept
HG2 GLU- 36 - HN ASP- 6 33.333% * 1.3318% (0.28 1.0 0.84 0.02) = 1.332% kept
QB ASN 88 - HN ASP- 6 33.333% * 1.2137% (0.82 1.0 0.26 0.02) = 1.214% kept
Peak 244 (4.33, 9.24, 123.98 ppm):
9 chemical-shift based assignments, quality = 0.824, support = 4.48, residual support = 9.58:
HA ASP- 75 - HN ASP- 6 11.111% * 80.3533% (0.86 5.44 11.92) = 80.353% kept
HA LYS+ 69 - HN ASP- 6 11.111% * 10.1812% (0.80 0.74 0.02) = 10.181% kept
HA LYS+ 66 - HN ASP- 6 11.111% * 3.4613% (0.75 0.27 0.02) = 3.461% kept
HA ASP- 55 - HN ASP- 6 11.111% * 2.7945% (0.72 0.23 0.02) = 2.794% kept
HB2 SER 67 - HN ASP- 6 11.111% * 2.0004% (0.16 0.75 0.02) = 2.000% kept
HA ALA 65 - HN ASP- 6 11.111% * 0.6047% (0.34 0.11 0.02) = 0.605%
HA SER 95 - HN ASP- 6 11.111% * 0.2558% (0.75 0.02 0.02) = 0.256%
HA ASN 29 - HN ASP- 6 11.111% * 0.2340% (0.68 0.02 0.02) = 0.234%
HA VAL 82 - HN ASP- 6 11.111% * 0.1149% (0.34 0.02 0.02) = 0.115%
Peak 245 (4.96, 9.24, 123.98 ppm):
3 chemical-shift based assignments, quality = 0.876, support = 5.17, residual support = 38.2:
O HA ASP- 6 - HN ASP- 6 33.333% * 91.0225% (0.89 10.0 5.45 41.57) = 91.022% kept
HA ILE 48 - HN ASP- 6 33.333% * 8.6743% (0.72 1.0 2.38 4.09) = 8.674% kept
HA GLU- 19 - HN ASP- 6 33.333% * 0.3032% (0.58 1.0 0.10 0.02) = 0.303%
Peak 246 (0.82, 9.24, 123.98 ppm):
10 chemical-shift based assignments, quality = 0.381, support = 4.88, residual support = 21.5:
QD2 LEU 7 - HN ASP- 6 10.000% * 47.3127% (0.25 7.60 44.25) = 47.313% kept
QG2 THR 10 - HN ASP- 6 10.000% * 41.3410% (0.57 2.90 1.47) = 41.341% kept
QG2 ILE 9 - HN ASP- 6 10.000% * 5.4192% (0.16 1.38 0.02) = 5.419% kept
HG LEU 71 - HN ASP- 6 10.000% * 2.6443% (0.51 0.21 0.02) = 2.644% kept
QG2 ILE 79 - HN ASP- 6 10.000% * 1.8329% (0.37 0.20 0.02) = 1.833% kept
QD2 LEU 28 - HN ASP- 6 10.000% * 0.6857% (0.30 0.09 0.02) = 0.686%
QD2 LEU 61 - HN ASP- 6 10.000% * 0.4387% (0.88 0.02 0.02) = 0.439%
QG2 VAL 84 - HN ASP- 6 10.000% * 0.1680% (0.34 0.02 0.02) = 0.168%
QG2 VAL 39 - HN ASP- 6 10.000% * 0.0886% (0.18 0.02 0.02) = 0.089%
QG1 VAL 84 - HN ASP- 6 10.000% * 0.0691% (0.14 0.02 0.02) = 0.069%
Peak 247 (1.67, 9.24, 123.98 ppm):
6 chemical-shift based assignments, quality = 0.499, support = 5.87, residual support = 42.9:
HG LEU 7 - HN ASP- 6 16.667% * 52.6083% (0.58 5.51 44.25) = 52.608% kept
HB2 LEU 7 - HN ASP- 6 16.667% * 44.2930% (0.40 6.70 44.25) = 44.293% kept
QB LYS+ 118 - HN ASP- 6 16.667% * 2.7410% (0.65 0.26 0.02) = 2.741% kept
QD LYS+ 99 - HN ASP- 6 16.667% * 0.2465% (0.75 0.02 0.02) = 0.246%
QD LYS+ 119 - HN ASP- 6 16.667% * 0.0657% (0.20 0.02 0.02) = 0.066%
QD LYS+ 120 - HN ASP- 6 16.667% * 0.0455% (0.14 0.02 0.02) = 0.046%
Peak 249 (7.61, 9.24, 123.98 ppm):
5 chemical-shift based assignments, quality = 0.827, support = 3.74, residual support = 6.72:
T HN TYR 77 - HN ASP- 6 20.000% * 52.9335% (0.88 10.00 2.47 2.16) = 52.934% kept
T HN ASP- 75 - HN ASP- 6 20.000% * 46.8436% (0.78 10.00 5.19 11.92) = 46.844% kept
HE21 GLN 56 - HN ASP- 6 20.000% * 0.1713% (0.65 1.00 0.09 0.02) = 0.171%
HD21 ASN 88 - HN ASP- 6 20.000% * 0.0349% (0.58 1.00 0.02 0.02) = 0.035%
HN PHE 16 - HN ASP- 6 20.000% * 0.0167% (0.28 1.00 0.02 0.02) = 0.017%
Peak 250 (0.66, 9.24, 123.98 ppm):
4 chemical-shift based assignments, quality = 0.748, support = 3.02, residual support = 2.54:
QD1 ILE 48 - HN ASP- 6 25.000% * 54.7489% (0.86 3.76 4.09) = 54.749% kept
QD1 LEU 31 - HN ASP- 6 25.000% * 26.3191% (0.89 1.74 0.51) = 26.319% kept
QG2 THR 10 - HN ASP- 6 25.000% * 10.0862% (0.21 2.90 1.47) = 10.086% kept
QG1 VAL 4 - HN ASP- 6 25.000% * 8.8458% (0.22 2.35 0.19) = 8.846% kept
Peak 251 (1.30, 9.24, 123.98 ppm):
12 chemical-shift based assignments, quality = 0.7, support = 2.37, residual support = 7.13:
QG LYS+ 21 - HN ASP- 6 8.333% * 27.9825% (0.72 3.00 11.29) = 27.982% kept
HB3 LYS+ 21 - HN ASP- 6 8.333% * 24.6029% (0.75 2.53 11.29) = 24.603% kept
HG12 ILE 48 - HN ASP- 6 8.333% * 23.5576% (0.89 2.03 4.09) = 23.558% kept
QG2 THR 10 - HN ASP- 6 8.333% * 13.4696% (0.36 2.90 1.47) = 13.470% kept
QG LYS+ 92 - HN ASP- 6 8.333% * 3.8102% (0.89 0.33 0.02) = 3.810% kept
HB3 LEU 31 - HN ASP- 6 8.333% * 3.7027% (0.58 0.49 0.51) = 3.703% kept
HG2 LYS+ 20 - HN ASP- 6 8.333% * 1.3256% (0.25 0.41 0.74) = 1.326% kept
HB3 LYS+ 58 - HN ASP- 6 8.333% * 0.8018% (0.33 0.19 0.02) = 0.802%
HG3 LYS+ 58 - HN ASP- 6 8.333% * 0.5454% (0.20 0.21 0.02) = 0.545%
QG LYS+ 99 - HN ASP- 6 8.333% * 0.0718% (0.28 0.02 0.02) = 0.072%
HG13 ILE 79 - HN ASP- 6 8.333% * 0.0718% (0.28 0.02 0.02) = 0.072%
QB ALA 116 - HN ASP- 6 8.333% * 0.0580% (0.22 0.02 0.02) = 0.058%
Peak 254 (8.74, 8.20, 123.95 ppm):
4 chemical-shift based assignments, quality = 0.526, support = 8.97, residual support = 81.9:
T HN LYS+ 32 - HN LEU 31 25.000% * 82.5103% (0.53 10.00 10.01 97.34) = 82.510% kept
HN LYS+ 20 - HN LEU 31 25.000% * 16.9972% (0.52 1.00 4.17 9.49) = 16.997% kept
HN LYS+ 32 - HN ARG+ 115 25.000% * 0.4039% (0.57 1.00 0.09 0.02) = 0.404%
HN LYS+ 20 - HN ARG+ 115 25.000% * 0.0886% (0.57 1.00 0.02 0.02) = 0.089%
Peak 256 (1.73, 8.37, 123.75 ppm):
13 chemical-shift based assignments, quality = 0.297, support = 5.03, residual support = 68.0:
O HB VAL 4 - HN VAL 4 7.692% * 95.8552% (0.30 10.0 5.24 70.87) = 95.855% kept
QB LYS+ 109 - HN VAL 4 7.692% * 1.5990% (0.25 1.0 0.41 2.66) = 1.599% kept
QD LYS+ 109 - HN VAL 4 7.692% * 1.0258% (0.27 1.0 0.24 2.66) = 1.026% kept
HB2 LEU 37 - HN VAL 4 7.692% * 0.2148% (0.68 1.0 0.02 0.02) = 0.215%
HD2 LYS+ 33 - HN VAL 4 7.692% * 0.2148% (0.68 1.0 0.02 0.02) = 0.215%
HG LEU 37 - HN VAL 4 7.692% * 0.1930% (0.61 1.0 0.02 0.02) = 0.193%
HD2 LYS+ 34 - HN VAL 4 7.692% * 0.1591% (0.50 1.0 0.02 0.02) = 0.159%
QB LYS+ 119 - HN VAL 4 7.692% * 0.1591% (0.50 1.0 0.02 0.02) = 0.159%
QB LYS+ 120 - HN VAL 4 7.692% * 0.1591% (0.50 1.0 0.02 0.02) = 0.159%
HB3 LEU 71 - HN VAL 4 7.692% * 0.1478% (0.47 1.0 0.02 0.36) = 0.148%
QB LYS+ 92 - HN VAL 4 7.692% * 0.1155% (0.36 1.0 0.02 0.02) = 0.116%
QB ARG+ 78 - HN VAL 4 7.692% * 0.0867% (0.27 1.0 0.02 0.02) = 0.087%
QD1 LEU 71 - HN VAL 4 7.692% * 0.0701% (0.22 1.0 0.02 0.36) = 0.070%
Peak 257 (4.22, 8.37, 123.75 ppm):
12 chemical-shift based assignments, quality = 0.671, support = 4.29, residual support = 19.6:
O HA GLU- 3 - HN VAL 4 8.333% * 91.7743% (0.68 10.0 4.60 21.31) = 91.774% kept
HB THR 2 - HN VAL 4 8.333% * 4.1989% (0.84 1.0 0.74 0.02) = 4.199% kept
HA THR 2 - HN VAL 4 8.333% * 3.4106% (0.40 1.0 1.27 0.02) = 3.411% kept
HB THR 85 - HN VAL 4 8.333% * 0.1159% (0.86 1.0 0.02 0.02) = 0.116%
HA LYS+ 99 - HN VAL 4 8.333% * 0.1136% (0.84 1.0 0.02 0.02) = 0.114%
HA LYS+ 92 - HN VAL 4 8.333% * 0.1136% (0.84 1.0 0.02 0.02) = 0.114%
HA ALA 116 - HN VAL 4 8.333% * 0.1042% (0.77 1.0 0.02 0.02) = 0.104%
HA GLU- 101 - HN VAL 4 8.333% * 0.0538% (0.40 1.0 0.02 0.02) = 0.054%
HA1 GLY 76 - HN VAL 4 8.333% * 0.0494% (0.36 1.0 0.02 0.02) = 0.049%
HA THR 85 - HN VAL 4 8.333% * 0.0238% (0.18 1.0 0.02 0.02) = 0.024%
HA MET 26 - HN VAL 4 8.333% * 0.0210% (0.16 1.0 0.02 2.11) = 0.021%
HA GLU- 94 - HN VAL 4 8.333% * 0.0210% (0.16 1.0 0.02 0.02) = 0.021%
Peak 258 (0.69, 8.37, 123.75 ppm):
6 chemical-shift based assignments, quality = 0.398, support = 4.35, residual support = 42.6:
QG2 VAL 4 - HN VAL 4 16.667% * 59.5747% (0.43 5.86 70.87) = 59.575% kept
QG2 THR 10 - HN VAL 4 16.667% * 21.1019% (0.26 3.39 1.69) = 21.102% kept
QG2 VAL 73 - HN VAL 4 16.667% * 9.8945% (0.47 0.90 0.11) = 9.895% kept
QD1 LEU 57 - HN VAL 4 16.667% * 7.2985% (0.43 0.72 0.02) = 7.299% kept
QD1 ILE 79 - HN VAL 4 16.667% * 1.7446% (0.43 0.17 0.02) = 1.745% kept
QG1 VAL 82 - HN VAL 4 16.667% * 0.3857% (0.82 0.02 0.02) = 0.386%
Peak 259 (8.86, 8.37, 123.75 ppm):
2 chemical-shift based assignments, quality = 0.824, support = 5.65, residual support = 43.8:
T HN TYR 5 - HN VAL 4 50.000% * 92.9991% (0.82 10.00 5.97 47.09) = 92.999% kept
HN MET 18 - HN VAL 4 50.000% * 7.0009% (0.89 1.00 1.39 0.85) = 7.001% kept
Peak 261 (8.34, 8.37, 123.75 ppm):
11 chemical-shift based assignments, quality = 0.766, support = 2.33, residual support = 5.92:
T HN THR 11 - HN VAL 4 9.091% * 71.3394% (0.74 10.00 1.78 1.60) = 71.339% kept
HN GLU- 3 - HN VAL 4 9.091% * 22.4289% (0.88 1.00 4.71 21.31) = 22.429% kept
T HN ASP- 105 - HN VAL 4 9.091% * 4.5310% (0.89 10.00 0.09 0.02) = 4.531% kept
HN GLN 56 - HN VAL 4 9.091% * 0.7378% (0.33 1.00 0.41 0.02) = 0.738%
HN ASN 88 - HN VAL 4 9.091% * 0.3731% (0.89 1.00 0.08 0.02) = 0.373%
T HN ASP- 104 - HN VAL 4 9.091% * 0.2967% (0.27 10.00 0.02 0.02) = 0.297%
HN ASP- 112 - HN VAL 4 9.091% * 0.0834% (0.77 1.00 0.02 0.02) = 0.083%
HN GLU- 101 - HN VAL 4 9.091% * 0.0834% (0.77 1.00 0.02 0.02) = 0.083%
HN ASP- 83 - HN VAL 4 9.091% * 0.0834% (0.77 1.00 0.02 0.02) = 0.083%
HN LEU 28 - HN VAL 4 9.091% * 0.0240% (0.22 1.00 0.02 0.02) = 0.024%
HN VAL 39 - HN VAL 4 9.091% * 0.0190% (0.18 1.00 0.02 0.02) = 0.019%
Peak 262 (0.65, 8.86, 123.64 ppm):
5 chemical-shift based assignments, quality = 0.575, support = 4.26, residual support = 23.1:
QG1 VAL 4 - HN TYR 5 20.000% * 31.2245% (0.41 5.97 47.09) = 31.224% kept
QD1 ILE 48 - HN TYR 5 20.000% * 26.5782% (1.00 2.10 1.95) = 26.578% kept
QG2 THR 10 - HN TYR 5 20.000% * 16.4530% (0.22 5.86 8.06) = 16.453% kept
QD1 LEU 31 - HN TYR 5 20.000% * 12.9662% (0.95 1.08 0.97) = 12.966% kept
QB ALA 24 - HN TYR 5 20.000% * 12.7781% (0.18 5.74 49.93) = 12.778% kept
Peak 263 (1.70, 8.86, 123.64 ppm):
7 chemical-shift based assignments, quality = 0.886, support = 5.11, residual support = 43.0:
HB VAL 4 - HN TYR 5 14.286% * 91.3145% (0.90 5.57 47.09) = 91.314% kept
QB LYS+ 92 - HN TYR 5 14.286% * 5.1628% (0.84 0.34 0.02) = 5.163% kept
QD LYS+ 109 - HN TYR 5 14.286% * 2.6363% (0.92 0.16 0.25) = 2.636% kept
QB LYS+ 119 - HN TYR 5 14.286% * 0.2509% (0.69 0.02 0.02) = 0.251%
QB LYS+ 120 - HN TYR 5 14.286% * 0.2509% (0.69 0.02 0.02) = 0.251%
HG LEU 37 - HN TYR 5 14.286% * 0.2068% (0.57 0.02 0.02) = 0.207%
HD2 LYS+ 33 - HN TYR 5 14.286% * 0.1778% (0.49 0.02 1.02) = 0.178%
Peak 264 (2.60, 8.86, 123.64 ppm):
8 chemical-shift based assignments, quality = 0.874, support = 4.59, residual support = 85.6:
O HB3 TYR 5 - HN TYR 5 12.500% * 80.3514% (0.90 10.0 5.05 97.15) = 80.351% kept
HB3 ASP- 6 - HN TYR 5 12.500% * 12.3229% (0.76 1.0 3.60 42.14) = 12.323% kept
HB3 ASP- 75 - HN TYR 5 12.500% * 6.1348% (0.97 1.0 1.42 38.33) = 6.135% kept
QG MET 18 - HN TYR 5 12.500% * 0.8871% (0.45 1.0 0.44 0.86) = 0.887%
HB3 HIS 80 - HN TYR 5 12.500% * 0.0894% (1.00 1.0 0.02 0.02) = 0.089%
HB3 ASP- 93 - HN TYR 5 12.500% * 0.0878% (0.98 1.0 0.02 0.02) = 0.088%
QE LYS+ 99 - HN TYR 5 12.500% * 0.0651% (0.73 1.0 0.02 0.02) = 0.065%
QB ASN 29 - HN TYR 5 12.500% * 0.0615% (0.69 1.0 0.02 0.02) = 0.062%
Peak 265 (8.85, 8.86, 123.64 ppm):
1 diagonal assignment:
HN TYR 5 - HN TYR 5 (0.92) kept
Peak 266 (8.54, 8.86, 123.64 ppm):
2 chemical-shift based assignments, quality = 0.98, support = 5.96, residual support = 13.6:
T HN TYR 22 - HN TYR 5 50.000% * 99.9798% (0.98 10.00 5.96 13.58) = 99.980% kept
HN GLU- 94 - HN TYR 5 50.000% * 0.0202% (0.20 1.00 0.02 0.02) = 0.020%
Peak 267 (4.53, 8.86, 123.64 ppm):
11 chemical-shift based assignments, quality = 0.906, support = 3.08, residual support = 2.46:
HA PRO 23 - HN TYR 5 9.091% * 44.9702% (0.99 4.82 3.15) = 44.970% kept
HA LYS+ 20 - HN TYR 5 9.091% * 22.5552% (0.95 2.53 2.43) = 22.555% kept
HA SER 45 - HN TYR 5 9.091% * 8.1207% (0.92 0.94 0.02) = 8.121% kept
HA PHE 91 - HN TYR 5 9.091% * 7.9848% (0.90 0.95 0.12) = 7.985% kept
HB THR 11 - HN TYR 5 9.091% * 6.7134% (0.57 1.26 2.56) = 6.713% kept
HA THR 41 - HN TYR 5 9.091% * 5.5250% (0.95 0.62 0.02) = 5.525% kept
HB THR 10 - HN TYR 5 9.091% * 3.8707% (0.25 1.65 8.06) = 3.871% kept
HA TYR 100 - HN TYR 5 9.091% * 0.0916% (0.49 0.02 0.02) = 0.092%
HA ASP- 93 - HN TYR 5 9.091% * 0.0773% (0.41 0.02 0.02) = 0.077%
HA MET 96 - HN TYR 5 9.091% * 0.0581% (0.31 0.02 0.02) = 0.058%
HA THR 14 - HN TYR 5 9.091% * 0.0329% (0.18 0.02 0.02) = 0.033%
Peak 268 (2.76, 8.86, 123.64 ppm):
4 chemical-shift based assignments, quality = 0.424, support = 4.86, residual support = 83.8:
O HB2 TYR 5 - HN TYR 5 25.000% * 76.5054% (0.38 10.0 5.28 97.15) = 76.505% kept
HB2 ASP- 6 - HN TYR 5 25.000% * 22.4943% (0.61 1.0 3.64 42.14) = 22.494% kept
HG2 GLU- 36 - HN TYR 5 25.000% * 0.8684% (0.98 1.0 0.09 0.30) = 0.868%
QB ASN 88 - HN TYR 5 25.000% * 0.1319% (0.65 1.0 0.02 0.11) = 0.132%
Peak 269 (6.71, 8.86, 123.64 ppm):
2 chemical-shift based assignments, quality = 0.977, support = 6.28, residual support = 81.4:
QD TYR 5 - HN TYR 5 50.000% * 82.7979% (1.00 7.23 97.15) = 82.798% kept
QD PHE 51 - HN TYR 5 50.000% * 17.2021% (0.87 1.73 5.74) = 17.202% kept
Peak 270 (4.37, 8.86, 123.64 ppm):
9 chemical-shift based assignments, quality = 0.982, support = 5.83, residual support = 45.6:
O HA VAL 4 - HN TYR 5 11.111% * 96.8034% (1.00 10.0 6.01 47.09) = 96.803% kept
HB2 SER 67 - HN TYR 5 11.111% * 2.0669% (0.80 1.0 0.53 1.10) = 2.067% kept
HA ALA 65 - HN TYR 5 11.111% * 0.8887% (0.53 1.0 0.35 0.02) = 0.889%
HA LYS+ 58 - HN TYR 5 11.111% * 0.0777% (0.80 1.0 0.02 0.33) = 0.078%
HA ARG+ 110 - HN TYR 5 11.111% * 0.0628% (0.65 1.0 0.02 0.02) = 0.063%
HA ASP- 30 - HN TYR 5 11.111% * 0.0364% (0.38 1.0 0.02 0.02) = 0.036%
HA ASP- 70 - HN TYR 5 11.111% * 0.0299% (0.31 1.0 0.02 2.94) = 0.030%
HA ASN 29 - HN TYR 5 11.111% * 0.0192% (0.20 1.0 0.02 0.02) = 0.019%
HA LYS+ 66 - HN TYR 5 11.111% * 0.0150% (0.15 1.0 0.02 0.02) = 0.015%
Peak 271 (5.40, 8.86, 123.64 ppm):
2 chemical-shift based assignments, quality = 0.942, support = 6.3, residual support = 84.1:
O HA TYR 5 - HN TYR 5 50.000% * 86.1668% (0.97 10.0 6.70 97.15) = 86.167% kept
HA LYS+ 21 - HN TYR 5 50.000% * 13.8332% (0.80 1.0 3.87 3.09) = 13.833% kept
Peak 272 (0.84, 8.86, 123.64 ppm):
13 chemical-shift based assignments, quality = 0.724, support = 3.51, residual support = 8.5:
QG2 THR 10 - HN TYR 5 7.692% * 51.5106% (0.71 5.86 8.06) = 51.511% kept
QG2 ILE 9 - HN TYR 5 7.692% * 9.8906% (0.98 0.81 0.60) = 9.891% kept
QD1 ILE 9 - HN TYR 5 7.692% * 9.6157% (0.92 0.84 0.60) = 9.616% kept
QD1 LEU 7 - HN TYR 5 7.692% * 6.0071% (0.15 3.13 37.29) = 6.007% kept
QG2 VAL 84 - HN TYR 5 7.692% * 6.0024% (0.97 0.50 0.02) = 6.002% kept
QG1 VAL 84 - HN TYR 5 7.692% * 5.9567% (0.97 0.50 0.02) = 5.957% kept
QD1 LEU 68 - HN TYR 5 7.692% * 5.0745% (0.69 0.59 38.68) = 5.075% kept
QD1 LEU 50 - HN TYR 5 7.692% * 4.4301% (0.31 1.16 0.54) = 4.430% kept
QD2 LEU 61 - HN TYR 5 7.692% * 0.6732% (0.18 0.31 0.02) = 0.673%
QG2 VAL 39 - HN TYR 5 7.692% * 0.2462% (0.99 0.02 0.02) = 0.246%
QG2 ILE 79 - HN TYR 5 7.692% * 0.2350% (0.95 0.02 1.79) = 0.235%
HG LEU 71 - HN TYR 5 7.692% * 0.2075% (0.84 0.02 0.02) = 0.207%
QD2 LEU 37 - HN TYR 5 7.692% * 0.1507% (0.61 0.02 0.02) = 0.151%
Peak 273 (9.24, 8.86, 123.64 ppm):
3 chemical-shift based assignments, quality = 0.968, support = 3.77, residual support = 39.1:
T HN ASP- 6 - HN TYR 5 33.333% * 91.1308% (0.98 10.00 3.99 42.14) = 91.131% kept
HN GLY 76 - HN TYR 5 33.333% * 7.8972% (0.95 1.00 1.80 8.81) = 7.897% kept
HN HIS 80 - HN TYR 5 33.333% * 0.9720% (0.98 1.00 0.21 0.02) = 0.972%
Peak 274 (2.26, 8.86, 123.64 ppm):
5 chemical-shift based assignments, quality = 0.904, support = 1.7, residual support = 9.66:
HB3 TYR 22 - HN TYR 5 20.000% * 68.7800% (0.97 2.13 13.58) = 68.780% kept
HG2 GLU- 19 - HN TYR 5 20.000% * 23.2842% (0.73 0.96 0.93) = 23.284% kept
HB2 GLN 49 - HN TYR 5 20.000% * 7.1056% (1.00 0.21 1.37) = 7.106% kept
HB VAL 84 - HN TYR 5 20.000% * 0.6633% (0.99 0.02 0.02) = 0.663%
HG2 MET 46 - HN TYR 5 20.000% * 0.1669% (0.25 0.02 0.02) = 0.167%
Peak 276 (1.29, 8.86, 123.64 ppm):
11 chemical-shift based assignments, quality = 0.702, support = 3.69, residual support = 3.92:
QG LYS+ 21 - HN TYR 5 9.091% * 33.7725% (1.00 3.43 3.09) = 33.773% kept
QG2 THR 10 - HN TYR 5 9.091% * 24.5160% (0.43 5.86 8.06) = 24.516% kept
HB3 LYS+ 21 - HN TYR 5 9.091% * 19.7482% (0.45 4.47 3.09) = 19.748% kept
HG12 ILE 48 - HN TYR 5 9.091% * 9.8819% (0.84 1.20 1.95) = 9.882% kept
HB3 LEU 31 - HN TYR 5 9.091% * 8.6516% (0.97 0.91 0.97) = 8.652% kept
HG LEU 50 - HN TYR 5 9.091% * 1.2397% (0.20 0.64 0.54) = 1.240% kept
HB3 LYS+ 58 - HN TYR 5 9.091% * 1.0855% (0.32 0.34 0.33) = 1.086% kept
QG LYS+ 92 - HN TYR 5 9.091% * 0.7146% (0.87 0.08 0.02) = 0.715%
QG LYS+ 99 - HN TYR 5 9.091% * 0.1353% (0.69 0.02 0.02) = 0.135%
HG13 ILE 79 - HN TYR 5 9.091% * 0.1353% (0.69 0.02 1.79) = 0.135%
QB ALA 116 - HN TYR 5 9.091% * 0.1195% (0.61 0.02 0.02) = 0.119%
Peak 277 (10.21, 8.11, 123.66 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 278 (1.34, 8.11, 123.66 ppm):
12 chemical-shift based assignments, quality = 0.756, support = 0.648, residual support = 0.484:
HB2 LYS+ 20 - HN LYS+ 119 8.333% * 43.6259% (0.97 0.62 0.02) = 43.626% kept
HB3 LEU 7 - HN LYS+ 119 8.333% * 36.3647% (0.52 0.97 1.16) = 36.365% kept
QG LYS+ 120 - HN LYS+ 119 8.333% * 12.2909% (0.85 0.20 0.43) = 12.291% kept
HB3 LEU 28 - HN LYS+ 119 8.333% * 1.4120% (0.97 0.02 0.02) = 1.412% kept
HB3 LEU 35 - HN LYS+ 119 8.333% * 1.2357% (0.85 0.02 0.02) = 1.236% kept
HG3 ARG+ 47 - HN LYS+ 119 8.333% * 1.0887% (0.75 0.02 0.02) = 1.089% kept
QG LYS+ 109 - HN LYS+ 119 8.333% * 1.0887% (0.75 0.02 0.02) = 1.089% kept
HB3 LYS+ 58 - HN LYS+ 119 8.333% * 0.8641% (0.59 0.02 0.02) = 0.864%
HG3 LYS+ 58 - HN LYS+ 119 8.333% * 0.7495% (0.52 0.02 0.02) = 0.750%
HG2 LYS+ 20 - HN LYS+ 119 8.333% * 0.6387% (0.44 0.02 0.02) = 0.639%
QG2 THR 10 - HN LYS+ 119 8.333% * 0.4214% (0.29 0.02 0.02) = 0.421%
HG LEU 28 - HN LYS+ 119 8.333% * 0.2198% (0.15 0.02 0.02) = 0.220%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 279 (4.52, 8.05, 124.02 ppm):
11 chemical-shift based assignments, quality = 0.0995, support = 1.59, residual support = 2.74:
O HA PHE 91 - HN LYS+ 92 9.091% * 90.1922% (0.10 10.0 1.66 2.86) = 90.192% kept
HA ASP- 93 - HN LYS+ 92 9.091% * 5.9806% (0.10 1.0 1.17 2.67) = 5.981% kept
HA ASP- 90 - HN LYS+ 92 9.091% * 1.8736% (0.03 1.0 1.20 0.11) = 1.874% kept
HA THR 41 - HN LYS+ 92 9.091% * 0.5991% (0.15 1.0 0.08 0.02) = 0.599%
HA LYS+ 20 - HN LYS+ 92 9.091% * 0.4558% (0.11 1.0 0.08 0.02) = 0.456%
HA SER 45 - HN LYS+ 92 9.091% * 0.4385% (0.11 1.0 0.08 0.02) = 0.438%
HA PRO 23 - HN LYS+ 92 9.091% * 0.1526% (0.15 1.0 0.02 0.02) = 0.153%
HB THR 11 - HN LYS+ 92 9.091% * 0.1266% (0.12 1.0 0.02 0.02) = 0.127%
HA MET 96 - HN LYS+ 92 9.091% * 0.0832% (0.08 1.0 0.02 0.02) = 0.083%
HA THR 14 - HN LYS+ 92 9.091% * 0.0539% (0.05 1.0 0.02 0.02) = 0.054%
HA TYR 100 - HN LYS+ 92 9.091% * 0.0440% (0.04 1.0 0.02 0.02) = 0.044%
Not enough quality.
Peak unassigned.
Peak 280 (1.66, 8.05, 124.02 ppm):
8 chemical-shift based assignments, quality = 0.115, support = 0.282, residual support = 0.325:
QD LYS+ 99 - HN LYS+ 92 12.500% * 31.2273% (0.15 0.24 0.02) = 31.227% kept
HG LEU 7 - HN LYS+ 92 12.500% * 30.2797% (0.13 0.26 0.02) = 30.280% kept
QD LYS+ 92 - HN LYS+ 92 12.500% * 21.0770% (0.05 0.52 1.47) = 21.077% kept
HB2 LEU 7 - HN LYS+ 92 12.500% * 12.3839% (0.11 0.13 0.02) = 12.384% kept
QB LYS+ 118 - HN LYS+ 92 12.500% * 2.4622% (0.14 0.02 0.02) = 2.462% kept
QD LYS+ 119 - HN LYS+ 92 12.500% * 1.1669% (0.07 0.02 0.02) = 1.167% kept
QD LYS+ 120 - HN LYS+ 92 12.500% * 0.8878% (0.05 0.02 0.02) = 0.888%
HB2 ARG+ 47 - HN LYS+ 92 12.500% * 0.5151% (0.03 0.02 0.02) = 0.515%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 281 (8.04, 8.05, 124.02 ppm):
1 diagonal assignment:
HN LYS+ 92 - HN LYS+ 92 (0.15) kept
Peak 282 (1.29, 8.05, 124.02 ppm):
11 chemical-shift based assignments, quality = 0.107, support = 0.509, residual support = 0.949:
QG LYS+ 92 - HN LYS+ 92 9.091% * 63.8107% (0.13 0.69 1.47) = 63.811% kept
QG2 THR 10 - HN LYS+ 92 9.091% * 14.8282% (0.06 0.31 0.02) = 14.828% kept
HB3 LYS+ 58 - HN LYS+ 92 9.091% * 7.4843% (0.05 0.22 0.02) = 7.484% kept
HG LEU 50 - HN LYS+ 92 9.091% * 2.2195% (0.03 0.09 0.02) = 2.220% kept
QG LYS+ 21 - HN LYS+ 92 9.091% * 2.1991% (0.15 0.02 0.26) = 2.199% kept
HB3 LEU 31 - HN LYS+ 92 9.091% * 2.1604% (0.15 0.02 0.02) = 2.160% kept
HG12 ILE 48 - HN LYS+ 92 9.091% * 1.7649% (0.12 0.02 0.02) = 1.765% kept
QG LYS+ 99 - HN LYS+ 92 9.091% * 1.6005% (0.11 0.02 0.02) = 1.600% kept
HG13 ILE 79 - HN LYS+ 92 9.091% * 1.6005% (0.11 0.02 0.02) = 1.600% kept
QB ALA 116 - HN LYS+ 92 9.091% * 1.4258% (0.10 0.02 0.02) = 1.426% kept
HB3 LYS+ 21 - HN LYS+ 92 9.091% * 0.9061% (0.06 0.02 0.26) = 0.906%
Not enough quality.
Peak unassigned.
Peak 285 (4.22, 8.05, 124.02 ppm):
11 chemical-shift based assignments, quality = 0.113, support = 1.22, residual support = 1.45:
O HA LYS+ 92 - HN LYS+ 92 9.091% * 98.6892% (0.11 10.0 1.24 1.47) = 98.689% kept
HB THR 85 - HN LYS+ 92 9.091% * 0.2063% (0.15 1.0 0.02 0.02) = 0.206%
HA ALA 116 - HN LYS+ 92 9.091% * 0.2063% (0.15 1.0 0.02 0.02) = 0.206%
HA GLU- 3 - HN LYS+ 92 9.091% * 0.1969% (0.14 1.0 0.02 0.02) = 0.197%
HB THR 2 - HN LYS+ 92 9.091% * 0.1591% (0.11 1.0 0.02 0.02) = 0.159%
HA LYS+ 99 - HN LYS+ 92 9.091% * 0.1591% (0.11 1.0 0.02 0.02) = 0.159%
HA GLU- 101 - HN LYS+ 92 9.091% * 0.1430% (0.10 1.0 0.02 0.02) = 0.143%
HA MET 26 - HN LYS+ 92 9.091% * 0.0710% (0.05 1.0 0.02 0.02) = 0.071%
HA GLU- 94 - HN LYS+ 92 9.091% * 0.0710% (0.05 1.0 0.02 0.02) = 0.071%
HA THR 2 - HN LYS+ 92 9.091% * 0.0519% (0.04 1.0 0.02 0.02) = 0.052%
HA1 GLY 76 - HN LYS+ 92 9.091% * 0.0463% (0.03 1.0 0.02 0.02) = 0.046%
Not enough quality.
Peak unassigned.
Peak 287 (3.02, 8.05, 124.02 ppm):
3 chemical-shift based assignments, quality = 0.079, support = 0.0909, residual support = 0.02:
HB2 TYR 100 - HN LYS+ 92 33.333% * 56.0103% (0.07 0.11 0.02) = 56.010% kept
HD3 ARG+ 47 - HN LYS+ 92 33.333% * 23.0917% (0.03 0.11 0.02) = 23.092% kept
HE2 LYS+ 58 - HN LYS+ 92 33.333% * 20.8979% (0.15 0.02 0.02) = 20.898% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 288 (4.77, 8.05, 124.02 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 294 (7.87, 7.88, 123.47 ppm):
1 diagonal assignment:
HN LYS+ 118 - HN LYS+ 118 (0.24) kept
Peak 295 (4.56, 7.88, 123.47 ppm):
4 chemical-shift based assignments, quality = 0.121, support = 0.02, residual support = 0.02:
HB THR 10 - HN LYS+ 118 25.000% * 40.5268% (0.17 0.02 0.02) = 40.527% kept
HA TYR 100 - HN LYS+ 118 25.000% * 25.0216% (0.11 0.02 0.02) = 25.022% kept
HA ASP- 112 - HN LYS+ 118 25.000% * 17.2258% (0.07 0.02 0.02) = 17.226% kept
HA ASP- 105 - HN LYS+ 118 25.000% * 17.2258% (0.07 0.02 0.02) = 17.226% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 296 (4.12, 7.88, 123.47 ppm):
6 chemical-shift based assignments, quality = 0.175, support = 0.02, residual support = 0.02:
HA LYS+ 119 - HN LYS+ 118 16.667% * 29.8727% (0.24 0.02 0.02) = 29.873% kept
HA LYS+ 34 - HN LYS+ 118 16.667% * 26.8503% (0.21 0.02 0.02) = 26.850% kept
HA1 GLY 72 - HN LYS+ 118 16.667% * 19.3678% (0.15 0.02 0.02) = 19.368% kept
HA ARG+ 115 - HN LYS+ 118 16.667% * 13.4227% (0.11 0.02 0.02) = 13.423% kept
HA LYS+ 120 - HN LYS+ 118 16.667% * 5.2433% (0.04 0.02 0.02) = 5.243% kept
HA THR 106 - HN LYS+ 118 16.667% * 5.2433% (0.04 0.02 0.02) = 5.243% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 297 (1.54, 7.88, 123.47 ppm):
9 chemical-shift based assignments, quality = 0.188, support = 0.02, residual support = 0.0406:
HG LEU 61 - HN LYS+ 118 11.111% * 15.8615% (0.23 0.02 0.02) = 15.861% kept
HD3 LYS+ 20 - HN LYS+ 118 11.111% * 15.8615% (0.23 0.02 0.11) = 15.861% kept
HG2 LYS+ 66 - HN LYS+ 118 11.111% * 14.9378% (0.22 0.02 0.02) = 14.938% kept
HB3 LYS+ 69 - HN LYS+ 118 11.111% * 14.9378% (0.22 0.02 0.02) = 14.938% kept
QD LYS+ 118 - HN LYS+ 118 11.111% * 11.1155% (0.16 0.02 0.02) = 11.115% kept
HB3 LYS+ 58 - HN LYS+ 118 11.111% * 10.7556% (0.16 0.02 0.02) = 10.756% kept
QD LYS+ 69 - HN LYS+ 118 11.111% * 7.2549% (0.11 0.02 0.02) = 7.255% kept
QD LYS+ 21 - HN LYS+ 118 11.111% * 6.0732% (0.09 0.02 0.14) = 6.073% kept
QD LYS+ 32 - HN LYS+ 118 11.111% * 3.2024% (0.05 0.02 0.02) = 3.202% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 298 (1.57, 8.26, 123.21 ppm):
12 chemical-shift based assignments, quality = 0.424, support = 3.17, residual support = 13.5:
QD LYS+ 69 - HN ASP- 70 8.333% * 29.8704% (0.57 3.85 26.21) = 29.870% kept
HB3 LYS+ 58 - HN ASP- 70 8.333% * 17.8144% (0.34 3.92 4.38) = 17.814% kept
HB3 LYS+ 69 - HN ASP- 70 8.333% * 16.1179% (0.25 4.81 26.21) = 16.118% kept
QD LYS+ 58 - HN ASP- 70 8.333% * 12.2800% (0.50 1.80 4.38) = 12.280% kept
HG2 ARG+ 47 - HN ASP- 70 8.333% * 9.4918% (0.48 1.46 0.36) = 9.492% kept
HB2 LEU 57 - HN ASP- 70 8.333% * 6.8681% (0.37 1.36 0.02) = 6.868% kept
QD LYS+ 66 - HN ASP- 70 8.333% * 3.5032% (0.12 2.24 1.49) = 3.503% kept
HG3 LYS+ 34 - HN ASP- 70 8.333% * 2.2140% (0.61 0.27 0.02) = 2.214% kept
HG LEU 61 - HN ASP- 70 8.333% * 1.6397% (0.18 0.66 0.63) = 1.640% kept
QB ARG+ 115 - HN ASP- 70 8.333% * 0.1156% (0.43 0.02 0.02) = 0.116%
HD3 LYS+ 20 - HN ASP- 70 8.333% * 0.0497% (0.18 0.02 0.02) = 0.050%
HB3 GLN 49 - HN ASP- 70 8.333% * 0.0354% (0.13 0.02 0.02) = 0.035%
Peak 299 (2.92, 8.26, 123.21 ppm):
11 chemical-shift based assignments, quality = 0.63, support = 4.23, residual support = 37.6:
O HB2 ASP- 70 - HN ASP- 70 9.091% * 85.8031% (0.66 10.0 4.77 43.42) = 85.803% kept
HB3 PHE 16 - HN ASP- 70 9.091% * 5.0194% (0.65 1.0 1.18 0.02) = 5.019% kept
HE3 LYS+ 33 - HN ASP- 70 9.091% * 2.7747% (0.35 1.0 1.23 5.79) = 2.775% kept
HB2 ASP- 54 - HN ASP- 70 9.091% * 2.4341% (0.37 1.0 1.00 3.43) = 2.434% kept
HE3 LYS+ 58 - HN ASP- 70 9.091% * 1.5720% (0.22 1.0 1.07 4.38) = 1.572% kept
HB2 ASP- 30 - HN ASP- 70 9.091% * 1.5041% (0.66 1.0 0.35 1.26) = 1.504% kept
HB2 ASP- 63 - HN ASP- 70 9.091% * 0.7604% (0.66 1.0 0.18 0.31) = 0.760%
HD3 ARG+ 74 - HN ASP- 70 9.091% * 0.0746% (0.57 1.0 0.02 0.02) = 0.075%
HE2 LYS+ 33 - HN ASP- 70 9.091% * 0.0293% (0.22 1.0 0.02 5.79) = 0.029%
HB2 PHE 51 - HN ASP- 70 9.091% * 0.0151% (0.12 1.0 0.02 0.67) = 0.015%
HB3 TYR 107 - HN ASP- 70 9.091% * 0.0133% (0.10 1.0 0.02 0.02) = 0.013%
Peak 300 (5.30, 8.26, 123.21 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 301 (4.38, 8.26, 123.21 ppm):
9 chemical-shift based assignments, quality = 0.503, support = 4.11, residual support = 36.7:
O HA ASP- 70 - HN ASP- 70 11.111% * 81.1084% (0.50 10.0 4.65 43.42) = 81.108% kept
HA LYS+ 58 - HN ASP- 70 11.111% * 10.0811% (0.65 1.0 1.92 4.38) = 10.081% kept
HB2 SER 67 - HN ASP- 70 11.111% * 4.5450% (0.22 1.0 2.51 22.83) = 4.545% kept
HA VAL 4 - HN ASP- 70 11.111% * 3.5919% (0.50 1.0 0.89 0.46) = 3.592% kept
HA ASP- 30 - HN ASP- 70 11.111% * 0.5020% (0.55 1.0 0.11 1.26) = 0.502%
HA ARG+ 110 - HN ASP- 70 11.111% * 0.1052% (0.65 1.0 0.02 0.02) = 0.105%
HA GLN 56 - HN ASP- 70 11.111% * 0.0265% (0.16 1.0 0.02 0.02) = 0.026%
HA1 GLY 59 - HN ASP- 70 11.111% * 0.0236% (0.15 1.0 0.02 0.02) = 0.024%
HA ALA 65 - HN ASP- 70 11.111% * 0.0164% (0.10 1.0 0.02 0.02) = 0.016%
Peak 302 (2.63, 8.26, 123.21 ppm):
8 chemical-shift based assignments, quality = 0.631, support = 4.96, residual support = 39.6:
O HB3 ASP- 70 - HN ASP- 70 12.500% * 90.9697% (0.64 10.0 5.30 43.42) = 90.970% kept
HE3 LYS+ 32 - HN ASP- 70 12.500% * 7.9895% (0.65 1.0 1.71 1.29) = 7.989% kept
QB ASP- 105 - HN ASP- 70 12.500% * 0.8536% (0.40 1.0 0.30 0.02) = 0.854%
QB MET 102 - HN ASP- 70 12.500% * 0.0924% (0.65 1.0 0.02 0.02) = 0.092%
QB ASP- 112 - HN ASP- 70 12.500% * 0.0388% (0.27 1.0 0.02 0.02) = 0.039%
QB ASN 29 - HN ASP- 70 12.500% * 0.0210% (0.15 1.0 0.02 0.02) = 0.021%
QE LYS+ 99 - HN ASP- 70 12.500% * 0.0187% (0.13 1.0 0.02 0.02) = 0.019%
HB3 ASP- 6 - HN ASP- 70 12.500% * 0.0165% (0.12 1.0 0.02 0.02) = 0.017%
Peak 303 (1.89, 8.26, 123.21 ppm):
12 chemical-shift based assignments, quality = 0.341, support = 2.98, residual support = 11.4:
HB2 LYS+ 69 - HN ASP- 70 8.333% * 36.2507% (0.25 5.24 26.21) = 36.251% kept
HB3 LYS+ 33 - HN ASP- 70 8.333% * 22.5634% (0.45 1.78 5.79) = 22.563% kept
HB2 LYS+ 66 - HN ASP- 70 8.333% * 20.9380% (0.30 2.53 1.49) = 20.938% kept
HG3 GLU- 3 - HN ASP- 70 8.333% * 7.6540% (0.66 0.41 0.02) = 7.654% kept
HB2 LYS+ 58 - HN ASP- 70 8.333% * 5.4169% (0.10 1.90 4.38) = 5.417% kept
QB GLU- 89 - HN ASP- 70 8.333% * 4.7493% (0.59 0.29 0.02) = 4.749% kept
QB GLU- 60 - HN ASP- 70 8.333% * 1.3139% (0.22 0.21 0.02) = 1.314% kept
QB GLU- 101 - HN ASP- 70 8.333% * 0.3617% (0.65 0.02 0.02) = 0.362%
HB VAL 39 - HN ASP- 70 8.333% * 0.3082% (0.55 0.02 0.02) = 0.308%
QB GLU- 98 - HN ASP- 70 8.333% * 0.2535% (0.45 0.02 0.02) = 0.253%
QB GLU- 94 - HN ASP- 70 8.333% * 0.1259% (0.22 0.02 0.02) = 0.126%
HB3 GLN 56 - HN ASP- 70 8.333% * 0.0646% (0.12 0.02 0.02) = 0.065%
Peak 305 (3.88, 8.26, 123.21 ppm):
9 chemical-shift based assignments, quality = 0.617, support = 3.58, residual support = 9.51:
HA LEU 68 - HN ASP- 70 11.111% * 41.3438% (0.66 4.99 4.03) = 41.344% kept
HB3 SER 67 - HN ASP- 70 11.111% * 32.7141% (0.65 4.03 22.83) = 32.714% kept
HA LYS+ 33 - HN ASP- 70 11.111% * 6.5095% (0.43 1.21 5.79) = 6.509% kept
HB THR 41 - HN ASP- 70 11.111% * 6.5023% (0.48 1.08 0.02) = 6.502% kept
HA1 GLY 108 - HN ASP- 70 11.111% * 4.6107% (0.62 0.59 0.02) = 4.611% kept
HA VAL 39 - HN ASP- 70 11.111% * 3.2989% (0.53 0.50 0.02) = 3.299% kept
HB3 SER 45 - HN ASP- 70 11.111% * 2.5733% (0.66 0.31 0.02) = 2.573% kept
QB SER 95 - HN ASP- 70 11.111% * 1.2897% (0.48 0.21 0.02) = 1.290% kept
HA VAL 38 - HN ASP- 70 11.111% * 1.1577% (0.37 0.25 0.02) = 1.158% kept
Peak 306 (8.25, 8.26, 123.21 ppm):
1 diagonal assignment:
HN ASP- 70 - HN ASP- 70 (0.62) kept
Peak 307 (1.74, 8.26, 123.21 ppm):
12 chemical-shift based assignments, quality = 0.422, support = 4.42, residual support = 24.0:
HB3 LEU 71 - HN ASP- 70 8.333% * 50.3180% (0.53 4.90 28.09) = 50.318% kept
QD1 LEU 71 - HN ASP- 70 8.333% * 32.9730% (0.32 5.28 28.09) = 32.973% kept
HD2 LYS+ 33 - HN ASP- 70 8.333% * 9.9454% (0.32 1.59 5.79) = 9.945% kept
HB VAL 4 - HN ASP- 70 8.333% * 3.0465% (0.10 1.54 0.46) = 3.047% kept
HD2 LYS+ 34 - HN ASP- 70 8.333% * 2.8751% (0.55 0.27 0.02) = 2.875% kept
HB2 LEU 37 - HN ASP- 70 8.333% * 0.2474% (0.64 0.02 0.02) = 0.247%
QB ARG+ 78 - HN ASP- 70 8.333% * 0.1452% (0.37 0.02 0.02) = 0.145%
QB LYS+ 109 - HN ASP- 70 8.333% * 0.1349% (0.35 0.02 0.02) = 0.135%
HG LEU 37 - HN ASP- 70 8.333% * 0.1054% (0.27 0.02 0.02) = 0.105%
QB LYS+ 120 - HN ASP- 70 8.333% * 0.0791% (0.20 0.02 0.02) = 0.079%
QB LYS+ 119 - HN ASP- 70 8.333% * 0.0791% (0.20 0.02 0.02) = 0.079%
QB LYS+ 92 - HN ASP- 70 8.333% * 0.0507% (0.13 0.02 0.02) = 0.051%
Peak 308 (7.27, 7.27, 123.17 ppm):
1 diagonal assignment:
HN ASP- 63 - HN ASP- 63 (0.70) kept
Peak 309 (8.82, 7.27, 123.17 ppm):
2 chemical-shift based assignments, quality = 0.637, support = 4.93, residual support = 20.8:
T HN THR 62 - HN ASP- 63 50.000% * 99.9301% (0.64 10.00 4.93 20.86) = 99.930% kept
HN ARG+ 78 - HN ASP- 63 50.000% * 0.0699% (0.45 1.00 0.02 0.02) = 0.070%
Peak 310 (2.50, 7.27, 123.17 ppm):
4 chemical-shift based assignments, quality = 0.727, support = 4.07, residual support = 18.8:
O HB3 ASP- 63 - HN ASP- 63 25.000% * 94.2517% (0.73 10.0 4.24 19.91) = 94.252% kept
HB3 ASP- 30 - HN ASP- 63 25.000% * 5.6922% (0.71 1.0 1.24 0.02) = 5.692% kept
QB MET 96 - HN ASP- 63 25.000% * 0.0324% (0.25 1.0 0.02 0.02) = 0.032%
QB ASP- 15 - HN ASP- 63 25.000% * 0.0237% (0.18 1.0 0.02 0.02) = 0.024%
Peak 311 (2.92, 7.27, 123.17 ppm):
9 chemical-shift based assignments, quality = 0.729, support = 3.66, residual support = 17.4:
O HB2 ASP- 63 - HN ASP- 63 11.111% * 87.1875% (0.73 10.0 4.05 19.91) = 87.188% kept
HB2 ASP- 70 - HN ASP- 63 11.111% * 4.7029% (0.73 1.0 1.08 0.31) = 4.703% kept
HB3 PHE 16 - HN ASP- 63 11.111% * 4.3822% (0.71 1.0 1.04 0.02) = 4.382% kept
HB2 ASP- 30 - HN ASP- 63 11.111% * 3.2805% (0.73 1.0 0.75 0.02) = 3.280% kept
HE3 LYS+ 33 - HN ASP- 63 11.111% * 0.2611% (0.45 1.0 0.10 0.02) = 0.261%
HD3 ARG+ 74 - HN ASP- 63 11.111% * 0.0807% (0.68 1.0 0.02 0.02) = 0.081%
HB2 ASP- 54 - HN ASP- 63 11.111% * 0.0565% (0.48 1.0 0.02 0.02) = 0.057%
HE2 LYS+ 33 - HN ASP- 63 11.111% * 0.0243% (0.20 1.0 0.02 0.02) = 0.024%
HE3 LYS+ 58 - HN ASP- 63 11.111% * 0.0243% (0.20 1.0 0.02 0.02) = 0.024%
Peak 312 (4.70, 7.27, 123.17 ppm):
5 chemical-shift based assignments, quality = 0.712, support = 3.99, residual support = 19.2:
O HA ASP- 63 - HN ASP- 63 20.000% * 96.4302% (0.73 10.0 4.10 19.91) = 96.430% kept
HA SER 27 - HN ASP- 63 20.000% * 2.6526% (0.36 1.0 1.12 0.02) = 2.653% kept
HA ASN 88 - HN ASP- 63 20.000% * 0.8150% (0.70 1.0 0.18 0.02) = 0.815%
HA ASP- 52 - HN ASP- 63 20.000% * 0.0779% (0.59 1.0 0.02 0.02) = 0.078%
HA MET 18 - HN ASP- 63 20.000% * 0.0243% (0.18 1.0 0.02 0.02) = 0.024%
Peak 313 (1.05, 7.27, 123.17 ppm):
4 chemical-shift based assignments, quality = 0.68, support = 2.63, residual support = 3.55:
QG2 THR 10 - HN ASP- 63 25.000% * 48.6909% (0.73 3.21 4.41) = 48.691% kept
QD2 LEU 71 - HN ASP- 63 25.000% * 33.0181% (0.64 2.48 4.11) = 33.018% kept
HB3 LEU 50 - HN ASP- 63 25.000% * 18.1862% (0.64 1.37 0.22) = 18.186% kept
QB ALA 81 - HN ASP- 63 25.000% * 0.1048% (0.25 0.02 0.02) = 0.105%
Peak 314 (4.49, 7.27, 123.17 ppm):
8 chemical-shift based assignments, quality = 0.725, support = 3.52, residual support = 20.8:
O HA THR 62 - HN ASP- 63 12.500% * 99.5481% (0.73 10.0 3.54 20.86) = 99.548% kept
HA ASP- 90 - HN ASP- 63 12.500% * 0.0927% (0.68 1.0 0.02 0.02) = 0.093%
HA ALA 13 - HN ASP- 63 12.500% * 0.0927% (0.68 1.0 0.02 0.02) = 0.093%
HA THR 14 - HN ASP- 63 12.500% * 0.0768% (0.56 1.0 0.02 0.02) = 0.077%
HA MET 96 - HN ASP- 63 12.500% * 0.0569% (0.42 1.0 0.02 0.02) = 0.057%
HA ASP- 44 - HN ASP- 63 12.500% * 0.0569% (0.42 1.0 0.02 0.02) = 0.057%
HA ASP- 93 - HN ASP- 63 12.500% * 0.0450% (0.33 1.0 0.02 0.02) = 0.045%
HB THR 11 - HN ASP- 63 12.500% * 0.0310% (0.23 1.0 0.02 0.71) = 0.031%
Peak 315 (0.51, 7.27, 123.17 ppm):
1 chemical-shift based assignment, quality = 0.695, support = 3.71, residual support = 7.7:
QD1 LEU 28 - HN ASP- 63 100.000% *100.0000% (0.70 3.71 7.70) = 100.000% kept
Peak 316 (0.82, 7.27, 123.17 ppm):
9 chemical-shift based assignments, quality = 0.496, support = 2.29, residual support = 3.67:
QG2 THR 10 - HN ASP- 63 11.111% * 37.3268% (0.47 3.21 4.41) = 37.327% kept
QD2 LEU 61 - HN ASP- 63 11.111% * 29.9805% (0.73 1.65 0.61) = 29.980% kept
QD2 LEU 28 - HN ASP- 63 11.111% * 16.5777% (0.28 2.41 7.70) = 16.578% kept
HG LEU 71 - HN ASP- 63 11.111% * 13.6296% (0.39 1.41 4.11) = 13.630% kept
QG2 ILE 79 - HN ASP- 63 11.111% * 1.8124% (0.28 0.26 0.02) = 1.812% kept
QD2 LEU 7 - HN ASP- 63 11.111% * 0.4269% (0.23 0.08 0.02) = 0.427%
QG2 VAL 84 - HN ASP- 63 11.111% * 0.1251% (0.25 0.02 0.02) = 0.125%
QG2 VAL 39 - HN ASP- 63 11.111% * 0.0642% (0.13 0.02 0.02) = 0.064%
QG2 ILE 9 - HN ASP- 63 11.111% * 0.0566% (0.11 0.02 0.02) = 0.057%
Peak 317 (4.28, 7.27, 123.17 ppm):
7 chemical-shift based assignments, quality = 0.619, support = 2.64, residual support = 14.4:
HB THR 62 - HN ASP- 63 14.286% * 67.7230% (0.70 3.52 20.86) = 67.723% kept
HA LEU 35 - HN ASP- 63 14.286% * 14.4331% (0.61 0.85 0.46) = 14.433% kept
HB2 SER 27 - HN ASP- 63 14.286% * 8.5693% (0.42 0.74 0.02) = 8.569% kept
HA LEU 71 - HN ASP- 63 14.286% * 5.7945% (0.20 1.02 4.11) = 5.795% kept
HA LYS+ 109 - HN ASP- 63 14.286% * 1.6721% (0.61 0.10 0.02) = 1.672% kept
HA VAL 82 - HN ASP- 63 14.286% * 1.4151% (0.11 0.45 0.02) = 1.415% kept
HA THR 111 - HN ASP- 63 14.286% * 0.3929% (0.71 0.02 0.02) = 0.393%
Peak 318 (1.29, 7.27, 123.17 ppm):
11 chemical-shift based assignments, quality = 0.365, support = 2.28, residual support = 3.0:
QG2 THR 10 - HN ASP- 63 9.091% * 67.6723% (0.31 3.21 4.41) = 67.672% kept
HB3 LEU 31 - HN ASP- 63 9.091% * 15.8561% (0.70 0.34 0.02) = 15.856% kept
HG LEU 50 - HN ASP- 63 9.091% * 6.1877% (0.13 0.71 0.22) = 6.188% kept
HG12 ILE 48 - HN ASP- 63 9.091% * 5.7274% (0.64 0.13 0.02) = 5.727% kept
QG LYS+ 21 - HN ASP- 63 9.091% * 0.9957% (0.73 0.02 0.02) = 0.996%
QG LYS+ 92 - HN ASP- 63 9.091% * 0.8949% (0.66 0.02 0.02) = 0.895%
HG13 ILE 79 - HN ASP- 63 9.091% * 0.6455% (0.48 0.02 0.02) = 0.646%
QG LYS+ 99 - HN ASP- 63 9.091% * 0.6455% (0.48 0.02 0.02) = 0.646%
QB ALA 116 - HN ASP- 63 9.091% * 0.5650% (0.42 0.02 0.02) = 0.565%
HB3 LYS+ 21 - HN ASP- 63 9.091% * 0.4857% (0.36 0.02 0.02) = 0.486%
HB3 LYS+ 58 - HN ASP- 63 9.091% * 0.3240% (0.24 0.02 0.02) = 0.324%
Peak 319 (1.82, 7.27, 123.17 ppm):
7 chemical-shift based assignments, quality = 0.646, support = 0.664, residual support = 0.325:
HB2 LEU 35 - HN ASP- 63 14.286% * 32.7239% (0.73 0.81 0.46) = 32.724% kept
HG LEU 35 - HN ASP- 63 14.286% * 28.1878% (0.73 0.70 0.46) = 28.188% kept
HB2 LEU 50 - HN ASP- 63 14.286% * 18.9929% (0.48 0.73 0.22) = 18.993% kept
HG2 LYS+ 32 - HN ASP- 63 14.286% * 12.3913% (0.56 0.40 0.02) = 12.391% kept
HB3 MET 46 - HN ASP- 63 14.286% * 5.0436% (0.70 0.13 0.02) = 5.044% kept
HB VAL 82 - HN ASP- 63 14.286% * 1.5307% (0.11 0.25 0.02) = 1.531% kept
QB LYS+ 32 - HN ASP- 63 14.286% * 1.1298% (0.11 0.18 0.02) = 1.130% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 320 (4.87, 7.27, 123.17 ppm):
5 chemical-shift based assignments, quality = 0.456, support = 0.703, residual support = 1.81:
HA THR 10 - HN ASP- 63 20.000% * 40.6670% (0.23 1.28 4.41) = 40.667% kept
HA ASP- 83 - HN ASP- 63 20.000% * 33.9895% (0.73 0.33 0.02) = 33.990% kept
HA ILE 79 - HN ASP- 63 20.000% * 21.0337% (0.48 0.32 0.02) = 21.034% kept
HA GLU- 60 - HN ASP- 63 20.000% * 2.5908% (0.13 0.14 0.02) = 2.591% kept
HA ASP- 54 - HN ASP- 63 20.000% * 1.7191% (0.61 0.02 0.02) = 1.719% kept
Peak 321 (1.58, 7.27, 123.17 ppm):
10 chemical-shift based assignments, quality = 0.657, support = 0.31, residual support = 0.0194:
QD LYS+ 58 - HN ASP- 63 10.000% * 37.5068% (0.73 0.45 0.02) = 37.507% kept
HG3 LYS+ 34 - HN ASP- 63 10.000% * 25.6728% (0.72 0.31 0.02) = 25.673% kept
HG2 ARG+ 47 - HN ASP- 63 10.000% * 10.8946% (0.72 0.13 0.02) = 10.895% kept
HB3 GLN 49 - HN ASP- 63 10.000% * 10.8533% (0.36 0.27 0.02) = 10.853% kept
HB2 LEU 57 - HN ASP- 63 10.000% * 10.7320% (0.66 0.14 0.02) = 10.732% kept
QB ARG+ 115 - HN ASP- 63 10.000% * 1.5787% (0.70 0.02 0.02) = 1.579% kept
QD LYS+ 69 - HN ASP- 63 10.000% * 0.8780% (0.39 0.02 0.02) = 0.878%
HB3 LYS+ 58 - HN ASP- 63 10.000% * 0.7641% (0.34 0.02 0.02) = 0.764%
QD LYS+ 66 - HN ASP- 63 10.000% * 0.7482% (0.33 0.02 3.65) = 0.748%
HB3 LEU 37 - HN ASP- 63 10.000% * 0.3715% (0.16 0.02 0.02) = 0.372%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 322 (8.19, 7.27, 123.17 ppm):
9 chemical-shift based assignments, quality = 0.615, support = 2.56, residual support = 6.55:
HN GLY 64 - HN ASP- 63 11.111% * 77.3669% (0.64 1.00 3.21 8.46) = 77.367% kept
HN GLY 86 - HN ASP- 63 11.111% * 13.5565% (0.64 1.00 0.56 0.02) = 13.557% kept
T HN MET 96 - HN ASP- 63 11.111% * 3.1480% (0.42 10.00 0.02 0.02) = 3.148% kept
T HN GLY 108 - HN ASP- 63 11.111% * 2.7065% (0.36 10.00 0.02 0.02) = 2.706% kept
HN GLY 87 - HN ASP- 63 11.111% * 2.0142% (0.61 1.00 0.09 0.02) = 2.014% kept
HN LEU 31 - HN ASP- 63 11.111% * 0.4987% (0.66 1.00 0.02 0.02) = 0.499%
HN ARG+ 115 - HN ASP- 63 11.111% * 0.3148% (0.42 1.00 0.02 0.02) = 0.315%
HN LYS+ 99 - HN ASP- 63 11.111% * 0.2706% (0.36 1.00 0.02 0.02) = 0.271%
HN ASP- 93 - HN ASP- 63 11.111% * 0.1238% (0.16 1.00 0.02 0.02) = 0.124%
Peak 323 (4.86, 8.65, 123.02 ppm):
4 chemical-shift based assignments, quality = 0.821, support = 4.19, residual support = 17.4:
O HA ASP- 83 - HN VAL 84 25.000% * 96.9896% (0.83 10.0 4.29 17.70) = 96.990% kept
HA THR 10 - HN VAL 84 25.000% * 2.8258% (0.43 1.0 1.13 7.42) = 2.826% kept
HA ASP- 54 - HN VAL 84 25.000% * 0.0989% (0.85 1.0 0.02 0.02) = 0.099%
HA ILE 79 - HN VAL 84 25.000% * 0.0856% (0.74 1.0 0.02 0.02) = 0.086%
Peak 324 (0.84, 8.65, 123.02 ppm):
12 chemical-shift based assignments, quality = 0.799, support = 3.59, residual support = 33.9:
QG2 VAL 84 - HN VAL 84 8.333% * 33.0859% (0.86 4.60 51.25) = 33.086% kept
QG1 VAL 84 - HN VAL 84 8.333% * 30.5324% (0.83 4.40 51.25) = 30.532% kept
QG2 THR 10 - HN VAL 84 8.333% * 16.6904% (0.62 3.22 7.42) = 16.690% kept
QG2 VAL 39 - HN VAL 84 8.333% * 9.4978% (0.86 1.32 0.15) = 9.498% kept
QG2 ILE 9 - HN VAL 84 8.333% * 4.6196% (0.85 0.65 0.10) = 4.620% kept
QD1 ILE 9 - HN VAL 84 8.333% * 4.1741% (0.79 0.63 0.10) = 4.174% kept
QD1 LEU 68 - HN VAL 84 8.333% * 0.9780% (0.57 0.21 0.72) = 0.978%
QG2 ILE 79 - HN VAL 84 8.333% * 0.1416% (0.85 0.02 0.02) = 0.142%
HG LEU 71 - HN VAL 84 8.333% * 0.1273% (0.76 0.02 0.02) = 0.127%
QD2 LEU 37 - HN VAL 84 8.333% * 0.0831% (0.50 0.02 0.02) = 0.083%
QD1 LEU 50 - HN VAL 84 8.333% * 0.0408% (0.25 0.02 0.02) = 0.041%
QD2 LEU 61 - HN VAL 84 8.333% * 0.0290% (0.17 0.02 0.02) = 0.029%
Peak 325 (4.95, 8.65, 123.02 ppm):
3 chemical-shift based assignments, quality = 0.857, support = 0.339, residual support = 0.258:
HA GLU- 19 - HN VAL 84 33.333% * 63.1093% (0.88 0.41 0.40) = 63.109% kept
HA ILE 48 - HN VAL 84 33.333% * 34.9984% (0.83 0.24 0.02) = 34.998% kept
HA ASP- 6 - HN VAL 84 33.333% * 1.8923% (0.53 0.02 0.02) = 1.892% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 326 (4.17, 8.65, 123.02 ppm):
9 chemical-shift based assignments, quality = 0.83, support = 4.34, residual support = 49.7:
O HA VAL 84 - HN VAL 84 11.111% * 94.6754% (0.86 10.0 4.40 51.25) = 94.675% kept
HA THR 85 - HN VAL 84 11.111% * 4.8079% (0.25 1.0 3.58 25.23) = 4.808% kept
HA LYS+ 118 - HN VAL 84 11.111% * 0.0964% (0.88 1.0 0.02 0.02) = 0.096%
HA GLU- 98 - HN VAL 84 11.111% * 0.0964% (0.88 1.0 0.02 0.02) = 0.096%
HB THR 14 - HN VAL 84 11.111% * 0.0957% (0.87 1.0 0.02 0.02) = 0.096%
HA GLU- 89 - HN VAL 84 11.111% * 0.0932% (0.85 1.0 0.02 0.02) = 0.093%
HA LEU 37 - HN VAL 84 11.111% * 0.0932% (0.85 1.0 0.02 0.02) = 0.093%
HA ARG+ 115 - HN VAL 84 11.111% * 0.0269% (0.25 1.0 0.02 0.02) = 0.027%
HA1 GLY 72 - HN VAL 84 11.111% * 0.0149% (0.14 1.0 0.02 0.02) = 0.015%
Peak 327 (5.10, 8.65, 123.02 ppm):
2 chemical-shift based assignments, quality = 0.654, support = 4.38, residual support = 14.6:
HA MET 46 - HN VAL 84 50.000% * 92.7602% (0.67 4.67 15.77) = 92.760% kept
HA THR 11 - HN VAL 84 50.000% * 7.2398% (0.40 0.62 0.14) = 7.240% kept
Peak 328 (2.42, 8.65, 123.02 ppm):
3 chemical-shift based assignments, quality = 0.474, support = 3.42, residual support = 13.1:
HB3 ASP- 83 - HN VAL 84 33.333% * 73.7375% (0.33 4.42 17.70) = 73.737% kept
HG3 MET 26 - HN VAL 84 33.333% * 26.1423% (0.88 0.59 0.20) = 26.142% kept
HB3 ASP- 55 - HN VAL 84 33.333% * 0.1202% (0.12 0.02 0.02) = 0.120%
Peak 329 (0.68, 8.65, 123.02 ppm):
8 chemical-shift based assignments, quality = 0.468, support = 3.75, residual support = 6.78:
QG1 VAL 82 - HN VAL 84 12.500% * 70.5018% (0.57 4.20 7.14) = 70.502% kept
QG2 THR 10 - HN VAL 84 12.500% * 23.4513% (0.25 3.22 7.42) = 23.451% kept
QD1 ILE 48 - HN VAL 84 12.500% * 3.2255% (0.14 0.81 0.02) = 3.225% kept
QD1 ILE 79 - HN VAL 84 12.500% * 1.9773% (0.20 0.34 0.02) = 1.977% kept
QD1 LEU 57 - HN VAL 84 12.500% * 0.4703% (0.20 0.08 0.02) = 0.470%
QG2 VAL 73 - HN VAL 84 12.500% * 0.1293% (0.22 0.02 0.02) = 0.129%
QD1 LEU 31 - HN VAL 84 12.500% * 0.1293% (0.22 0.02 0.11) = 0.129%
QG2 VAL 4 - HN VAL 84 12.500% * 0.1154% (0.20 0.02 0.02) = 0.115%
Peak 330 (2.26, 8.65, 123.02 ppm):
5 chemical-shift based assignments, quality = 0.827, support = 4.35, residual support = 47.0:
O HB VAL 84 - HN VAL 84 20.000% * 90.0448% (0.88 10.0 4.48 51.25) = 90.045% kept
HG2 MET 46 - HN VAL 84 20.000% * 5.3230% (0.20 1.0 5.30 15.77) = 5.323% kept
HG2 GLU- 19 - HN VAL 84 20.000% * 3.6852% (0.67 1.0 1.07 0.40) = 3.685% kept
HB2 GLN 49 - HN VAL 84 20.000% * 0.6151% (0.87 1.0 0.14 0.02) = 0.615%
HB3 TYR 22 - HN VAL 84 20.000% * 0.3318% (0.86 1.0 0.08 0.02) = 0.332%
Peak 331 (1.00, 8.65, 123.02 ppm):
7 chemical-shift based assignments, quality = 0.734, support = 2.64, residual support = 5.64:
QG2 THR 10 - HN VAL 84 14.286% * 54.0912% (0.88 3.22 7.42) = 54.091% kept
QG2 THR 41 - HN VAL 84 14.286% * 26.0773% (0.46 2.95 6.21) = 26.077% kept
QG1 VAL 38 - HN VAL 84 14.286% * 9.2571% (0.83 0.58 0.02) = 9.257% kept
QG1 VAL 43 - HN VAL 84 14.286% * 6.2359% (0.87 0.37 0.02) = 6.236% kept
QG2 VAL 43 - HN VAL 84 14.286% * 3.8921% (0.15 1.32 0.02) = 3.892% kept
QG2 THR 106 - HN VAL 84 14.286% * 0.2694% (0.71 0.02 0.02) = 0.269%
QG2 THR 62 - HN VAL 84 14.286% * 0.1770% (0.46 0.02 0.02) = 0.177%
Peak 332 (2.84, 8.65, 123.02 ppm):
2 chemical-shift based assignments, quality = 0.196, support = 4.32, residual support = 16.9:
HB2 ASP- 83 - HN VAL 84 50.000% * 95.6218% (0.20 4.51 17.70) = 95.622% kept
HB3 ASN 12 - HN VAL 84 50.000% * 4.3782% (0.20 0.21 0.02) = 4.378% kept
Peak 333 (8.65, 8.65, 123.02 ppm):
1 diagonal assignment:
HN VAL 84 - HN VAL 84 (0.74) kept
Peak 334 (3.88, 8.65, 123.02 ppm):
10 chemical-shift based assignments, quality = 0.759, support = 4.48, residual support = 15.8:
HB3 SER 45 - HN VAL 84 10.000% * 60.8011% (0.83 6.53 24.65) = 60.801% kept
HB THR 41 - HN VAL 84 10.000% * 12.4172% (0.46 2.40 6.21) = 12.417% kept
HA LEU 68 - HN VAL 84 10.000% * 9.7053% (0.83 1.04 0.72) = 9.705% kept
HB3 SER 67 - HN VAL 84 10.000% * 8.4561% (0.76 0.99 0.15) = 8.456% kept
HA VAL 38 - HN VAL 84 10.000% * 3.1583% (0.67 0.42 0.02) = 3.158% kept
HA1 GLY 108 - HN VAL 84 10.000% * 2.0444% (0.71 0.26 0.02) = 2.044% kept
HA VAL 39 - HN VAL 84 10.000% * 1.9492% (0.53 0.33 0.15) = 1.949% kept
HB3 SER 27 - HN VAL 84 10.000% * 1.2002% (0.20 0.55 0.02) = 1.200% kept
HA LYS+ 33 - HN VAL 84 10.000% * 0.1646% (0.74 0.02 0.02) = 0.165%
QB SER 95 - HN VAL 84 10.000% * 0.1036% (0.46 0.02 0.02) = 0.104%
Peak 335 (9.06, 8.65, 123.02 ppm):
1 chemical-shift based assignment, quality = 0.834, support = 5.48, residual support = 13.6:
HN ARG+ 47 - HN VAL 84 100.000% *100.0000% (0.83 5.48 13.60) = 100.000% kept
Peak 336 (4.06, 8.65, 123.02 ppm):
5 chemical-shift based assignments, quality = 0.69, support = 5.15, residual support = 19.7:
HB2 SER 45 - HN VAL 84 20.000% * 79.9163% (0.67 6.19 24.65) = 79.916% kept
HA1 GLY 40 - HN VAL 84 20.000% * 17.7681% (0.81 1.14 0.02) = 17.768% kept
HA1 GLY 25 - HN VAL 84 20.000% * 1.8331% (0.40 0.24 0.02) = 1.833% kept
HB THR 106 - HN VAL 84 20.000% * 0.3311% (0.86 0.02 0.02) = 0.331%
HD2 PRO 23 - HN VAL 84 20.000% * 0.1515% (0.40 0.02 0.02) = 0.151%
Peak 337 (1.23, 8.65, 123.02 ppm):
3 chemical-shift based assignments, quality = 0.753, support = 3.35, residual support = 18.7:
QG2 THR 85 - HN VAL 84 33.333% * 63.6121% (0.88 3.43 25.23) = 63.612% kept
QG2 THR 10 - HN VAL 84 33.333% * 36.2214% (0.53 3.22 7.42) = 36.221% kept
HB3 LEU 61 - HN VAL 84 33.333% * 0.1665% (0.40 0.02 0.02) = 0.166%
Peak 338 (8.57, 8.56, 123.00 ppm):
1 diagonal assignment:
HN GLU- 94 - HN GLU- 94 (0.88) kept
Peak 339 (4.51, 8.56, 123.00 ppm):
11 chemical-shift based assignments, quality = 0.762, support = 3.96, residual support = 19.8:
O HA ASP- 93 - HN GLU- 94 9.091% * 99.3041% (0.77 10.0 3.99 19.90) = 99.304% kept
HB THR 11 - HN GLU- 94 9.091% * 0.1105% (0.85 1.0 0.02 0.02) = 0.110%
HA THR 41 - HN GLU- 94 9.091% * 0.1027% (0.79 1.0 0.02 0.02) = 0.103%
HA PRO 23 - HN GLU- 94 9.091% * 0.0917% (0.71 1.0 0.02 0.02) = 0.092%
HA MET 96 - HN GLU- 94 9.091% * 0.0875% (0.68 1.0 0.02 0.02) = 0.087%
HA THR 14 - HN GLU- 94 9.091% * 0.0648% (0.50 1.0 0.02 0.02) = 0.065%
HA LYS+ 20 - HN GLU- 94 9.091% * 0.0602% (0.47 1.0 0.02 0.02) = 0.060%
HA SER 45 - HN GLU- 94 9.091% * 0.0557% (0.43 1.0 0.02 0.02) = 0.056%
HA PHE 91 - HN GLU- 94 9.091% * 0.0513% (0.40 1.0 0.02 0.02) = 0.051%
HA ASP- 90 - HN GLU- 94 9.091% * 0.0430% (0.33 1.0 0.02 0.02) = 0.043%
HA THR 62 - HN GLU- 94 9.091% * 0.0285% (0.22 1.0 0.02 0.02) = 0.029%
Peak 342 (4.24, 8.56, 123.00 ppm):
10 chemical-shift based assignments, quality = 0.724, support = 3.57, residual support = 8.59:
O HA GLU- 94 - HN GLU- 94 10.000% * 95.6630% (0.74 10.0 3.69 8.97) = 95.663% kept
HA LYS+ 92 - HN GLU- 94 10.000% * 2.3144% (0.25 1.0 1.45 0.02) = 2.314% kept
HA MET 26 - HN GLU- 94 10.000% * 1.5367% (0.74 1.0 0.32 0.02) = 1.537% kept
HA GLU- 101 - HN GLU- 94 10.000% * 0.1145% (0.88 1.0 0.02 0.02) = 0.115%
HA GLU- 3 - HN GLU- 94 10.000% * 0.0993% (0.77 1.0 0.02 0.02) = 0.099%
HA ALA 116 - HN GLU- 94 10.000% * 0.0875% (0.68 1.0 0.02 0.02) = 0.088%
HB THR 85 - HN GLU- 94 10.000% * 0.0695% (0.54 1.0 0.02 0.02) = 0.069%
HA LEU 71 - HN GLU- 94 10.000% * 0.0513% (0.40 1.0 0.02 0.02) = 0.051%
HB THR 2 - HN GLU- 94 10.000% * 0.0318% (0.25 1.0 0.02 0.02) = 0.032%
HA LYS+ 99 - HN GLU- 94 10.000% * 0.0318% (0.25 1.0 0.02 0.02) = 0.032%
Peak 346 (8.41, 8.56, 123.00 ppm):
5 chemical-shift based assignments, quality = 0.601, support = 5.47, residual support = 10.5:
HN SER 95 - HN GLU- 94 20.000% * 97.5572% (0.61 5.61 10.75) = 97.557% kept
HN ALA 13 - HN GLU- 94 20.000% * 1.3978% (0.57 0.09 0.02) = 1.398% kept
HN ARG+ 110 - HN GLU- 94 20.000% * 0.4792% (0.84 0.02 0.02) = 0.479%
HN GLU- 98 - HN GLU- 94 20.000% * 0.4395% (0.77 0.02 0.02) = 0.439%
HN LEU 50 - HN GLU- 94 20.000% * 0.1263% (0.22 0.02 0.02) = 0.126%
Peak 347 (1.90, 8.56, 123.00 ppm):
10 chemical-shift based assignments, quality = 0.655, support = 3.47, residual support = 8.46:
O QB GLU- 94 - HN GLU- 94 10.000% * 91.3331% (0.68 10.0 3.58 8.97) = 91.333% kept
HB3 GLN 56 - HN GLU- 94 10.000% * 8.0188% (0.47 1.0 2.55 3.24) = 8.019% kept
HB3 LYS+ 33 - HN GLU- 94 10.000% * 0.1185% (0.88 1.0 0.02 0.02) = 0.118%
HB3 GLU- 19 - HN GLU- 94 10.000% * 0.1168% (0.14 1.0 0.13 0.02) = 0.117%
HB2 LYS+ 66 - HN GLU- 94 10.000% * 0.1037% (0.77 1.0 0.02 0.02) = 0.104%
HG3 GLU- 3 - HN GLU- 94 10.000% * 0.0913% (0.68 1.0 0.02 0.02) = 0.091%
QB GLU- 101 - HN GLU- 94 10.000% * 0.0773% (0.57 1.0 0.02 0.02) = 0.077%
QB GLU- 89 - HN GLU- 94 10.000% * 0.0582% (0.43 1.0 0.02 0.02) = 0.058%
HB VAL 39 - HN GLU- 94 10.000% * 0.0491% (0.36 1.0 0.02 0.02) = 0.049%
QB GLU- 98 - HN GLU- 94 10.000% * 0.0332% (0.25 1.0 0.02 0.02) = 0.033%
Peak 348 (2.18, 7.78, 122.88 ppm):
11 chemical-shift based assignments, quality = 0.481, support = 6.09, residual support = 115.7:
O HB2 GLU- 36 - HN GLU- 36 9.091% * 79.6849% (0.51 10.0 6.78 130.47) = 79.685% kept
HG3 GLU- 36 - HN GLU- 36 9.091% * 8.9613% (0.18 1.0 6.48 130.47) = 8.961% kept
HB2 LEU 68 - HN GLU- 36 9.091% * 5.1305% (0.61 1.0 1.09 0.36) = 5.130% kept
HG LEU 68 - HN GLU- 36 9.091% * 4.5273% (0.56 1.0 1.05 0.36) = 4.527% kept
QG GLU- 89 - HN GLU- 36 9.091% * 0.6955% (0.56 1.0 0.16 0.98) = 0.696%
HG3 GLU- 19 - HN GLU- 36 9.091% * 0.4030% (0.61 1.0 0.09 0.02) = 0.403%
HB ILE 48 - HN GLU- 36 9.091% * 0.2333% (0.36 1.0 0.08 0.02) = 0.233%
QG GLU- 98 - HN GLU- 36 9.091% * 0.0995% (0.64 1.0 0.02 0.02) = 0.100%
QG GLU- 101 - HN GLU- 36 9.091% * 0.0986% (0.63 1.0 0.02 0.02) = 0.099%
HB2 MET 26 - HN GLU- 36 9.091% * 0.0863% (0.56 1.0 0.02 0.02) = 0.086%
HG2 GLU- 3 - HN GLU- 36 9.091% * 0.0797% (0.51 1.0 0.02 0.02) = 0.080%
Peak 349 (1.78, 7.78, 122.88 ppm):
7 chemical-shift based assignments, quality = 0.228, support = 1.27, residual support = 5.77:
QB ARG+ 78 - HN GLU- 36 14.286% * 54.5723% (0.18 1.71 9.80) = 54.572% kept
QD1 LEU 71 - HN GLU- 36 14.286% * 36.1113% (0.22 0.92 1.16) = 36.111% kept
HD2 LYS+ 20 - HN GLU- 36 14.286% * 2.2739% (0.63 0.02 0.02) = 2.274% kept
HB3 LYS+ 66 - HN GLU- 36 14.286% * 2.2487% (0.63 0.02 0.02) = 2.249% kept
HB2 LEU 61 - HN GLU- 36 14.286% * 2.2487% (0.63 0.02 0.02) = 2.249% kept
QB GLU- 3 - HN GLU- 36 14.286% * 1.8370% (0.51 0.02 0.02) = 1.837% kept
QB LYS+ 109 - HN GLU- 36 14.286% * 0.7081% (0.20 0.02 0.02) = 0.708%
Peak 350 (1.97, 7.78, 122.88 ppm):
7 chemical-shift based assignments, quality = 0.603, support = 6.23, residual support = 111.7:
O HB3 GLU- 36 - HN GLU- 36 14.286% * 85.4866% (0.61 10.0 6.98 130.47) = 85.487% kept
HB2 LYS+ 33 - HN GLU- 36 14.286% * 10.4421% (0.64 1.0 2.32 1.71) = 10.442% kept
HB2 MET 46 - HN GLU- 36 14.286% * 1.9398% (0.44 1.0 0.62 0.31) = 1.940% kept
HG3 PRO 23 - HN GLU- 36 14.286% * 1.6515% (0.61 1.0 0.39 0.11) = 1.651% kept
HG2 PRO 17 - HN GLU- 36 14.286% * 0.4417% (0.44 1.0 0.14 0.02) = 0.442%
HB3 MET 26 - HN GLU- 36 14.286% * 0.0225% (0.16 1.0 0.02 0.02) = 0.023%
HB2 GLU- 19 - HN GLU- 36 14.286% * 0.0158% (0.11 1.0 0.02 0.02) = 0.016%
Peak 351 (7.77, 7.78, 122.88 ppm):
1 diagonal assignment:
HN GLU- 36 - HN GLU- 36 (0.63) kept
Peak 352 (3.93, 7.78, 122.88 ppm):
7 chemical-shift based assignments, quality = 0.437, support = 6.81, residual support = 124.1:
O HA GLU- 36 - HN GLU- 36 14.286% * 95.1259% (0.44 10.0 7.15 130.47) = 95.126% kept
HD3 PRO 23 - HN GLU- 36 14.286% * 2.0714% (0.49 1.0 0.39 0.11) = 2.071% kept
HA2 GLY 76 - HN GLU- 36 14.286% * 1.8716% (0.46 1.0 0.37 0.02) = 1.872% kept
QA GLY 87 - HN GLU- 36 14.286% * 0.7218% (0.41 1.0 0.16 0.02) = 0.722%
QA GLY 86 - HN GLU- 36 14.286% * 0.1357% (0.63 1.0 0.02 0.02) = 0.136%
HB3 SER 27 - HN GLU- 36 14.286% * 0.0427% (0.20 1.0 0.02 0.02) = 0.043%
HA LEU 28 - HN GLU- 36 14.286% * 0.0308% (0.14 1.0 0.02 0.73) = 0.031%
Peak 353 (2.76, 7.78, 122.88 ppm):
4 chemical-shift based assignments, quality = 0.624, support = 6.98, residual support = 123.9:
HG2 GLU- 36 - HN GLU- 36 25.000% * 94.9806% (0.64 7.31 130.47) = 94.981% kept
QB ASN 88 - HN GLU- 36 25.000% * 4.7665% (0.34 0.70 0.02) = 4.766% kept
HB2 TYR 5 - HN GLU- 36 25.000% * 0.1265% (0.31 0.02 0.30) = 0.126%
HB2 ASP- 6 - HN GLU- 36 25.000% * 0.1265% (0.31 0.02 0.02) = 0.126%
Peak 354 (4.27, 7.78, 122.88 ppm):
8 chemical-shift based assignments, quality = 0.628, support = 7.28, residual support = 59.8:
O HA LEU 35 - HN GLU- 36 12.500% * 96.5203% (0.64 10.0 7.50 61.87) = 96.520% kept
HA LEU 71 - HN GLU- 36 12.500% * 3.1937% (0.36 1.0 1.17 1.16) = 3.194% kept
HB THR 62 - HN GLU- 36 12.500% * 0.0948% (0.63 1.0 0.02 0.02) = 0.095%
HA THR 111 - HN GLU- 36 12.500% * 0.0702% (0.46 1.0 0.02 0.02) = 0.070%
HA LYS+ 109 - HN GLU- 36 12.500% * 0.0509% (0.34 1.0 0.02 0.02) = 0.051%
HB2 SER 27 - HN GLU- 36 12.500% * 0.0269% (0.18 1.0 0.02 0.02) = 0.027%
HA MET 26 - HN GLU- 36 12.500% * 0.0215% (0.14 1.0 0.02 0.02) = 0.022%
HA GLU- 94 - HN GLU- 36 12.500% * 0.0215% (0.14 1.0 0.02 0.02) = 0.022%
Peak 355 (0.98, 7.78, 122.88 ppm):
5 chemical-shift based assignments, quality = 0.581, support = 4.53, residual support = 21.6:
QG2 THR 41 - HN GLU- 36 20.000% * 33.5051% (0.62 4.98 41.85) = 33.505% kept
QG2 THR 10 - HN GLU- 36 20.000% * 32.3001% (0.63 4.70 10.59) = 32.300% kept
QG2 VAL 43 - HN GLU- 36 20.000% * 27.7934% (0.57 4.44 12.44) = 27.793% kept
QG1 VAL 43 - HN GLU- 36 20.000% * 3.6375% (0.20 1.69 12.44) = 3.638% kept
QG1 VAL 38 - HN GLU- 36 20.000% * 2.7638% (0.14 1.78 8.58) = 2.764% kept
Peak 356 (8.06, 7.78, 122.88 ppm):
7 chemical-shift based assignments, quality = 0.534, support = 8.23, residual support = 45.9:
T HN LEU 35 - HN GLU- 36 14.286% * 72.5185% (0.64 10.00 10.16 61.87) = 72.518% kept
T HN ASP- 44 - HN GLU- 36 14.286% * 20.2077% (0.18 10.00 3.97 5.31) = 20.208% kept
HN ASP- 30 - HN GLU- 36 14.286% * 3.0749% (0.39 1.00 1.40 0.16) = 3.075% kept
HN PHE 91 - HN GLU- 36 14.286% * 1.6153% (0.63 1.00 0.45 0.02) = 1.615% kept
HN LYS+ 92 - HN GLU- 36 14.286% * 1.4753% (0.39 1.00 0.67 0.02) = 1.475% kept
HN VAL 114 - HN GLU- 36 14.286% * 1.0881% (0.63 1.00 0.31 0.02) = 1.088% kept
HN ASP- 54 - HN GLU- 36 14.286% * 0.0202% (0.18 1.00 0.02 0.02) = 0.020%
Peak 357 (4.12, 7.78, 122.88 ppm):
6 chemical-shift based assignments, quality = 0.624, support = 3.66, residual support = 7.63:
HA LYS+ 34 - HN GLU- 36 16.667% * 96.5724% (0.64 3.78 7.90) = 96.572% kept
HA1 GLY 72 - HN GLU- 36 16.667% * 2.4879% (0.24 0.26 0.02) = 2.488% kept
HA LYS+ 119 - HN GLU- 36 16.667% * 0.4428% (0.56 0.02 0.02) = 0.443%
HA LYS+ 120 - HN GLU- 36 16.667% * 0.1916% (0.24 0.02 0.02) = 0.192%
HA THR 106 - HN GLU- 36 16.667% * 0.1916% (0.24 0.02 0.02) = 0.192%
HA ARG+ 115 - HN GLU- 36 16.667% * 0.1137% (0.14 0.02 0.02) = 0.114%
Peak 358 (1.34, 7.78, 122.88 ppm):
12 chemical-shift based assignments, quality = 0.454, support = 6.0, residual support = 44.5:
HB3 LEU 35 - HN GLU- 36 8.333% * 69.1830% (0.51 7.51 61.87) = 69.183% kept
QG2 THR 10 - HN GLU- 36 8.333% * 15.7580% (0.19 4.70 10.59) = 15.758% kept
HB2 LYS+ 20 - HN GLU- 36 8.333% * 5.4648% (0.64 0.48 0.02) = 5.465% kept
HG3 ARG+ 47 - HN GLU- 36 8.333% * 5.2275% (0.53 0.54 0.02) = 5.227% kept
HG3 LYS+ 58 - HN GLU- 36 8.333% * 1.3336% (0.29 0.26 0.02) = 1.334% kept
HG2 LYS+ 20 - HN GLU- 36 8.333% * 1.1682% (0.24 0.27 0.02) = 1.168% kept
HB3 LYS+ 58 - HN GLU- 36 8.333% * 0.8518% (0.40 0.12 0.02) = 0.852%
HG LEU 28 - HN GLU- 36 8.333% * 0.2675% (0.13 0.12 0.73) = 0.268%
HB3 LEU 28 - HN GLU- 36 8.333% * 0.2299% (0.64 0.02 0.73) = 0.230%
QG LYS+ 109 - HN GLU- 36 8.333% * 0.1921% (0.53 0.02 0.02) = 0.192%
QG LYS+ 120 - HN GLU- 36 8.333% * 0.1841% (0.51 0.02 0.02) = 0.184%
HB3 LEU 7 - HN GLU- 36 8.333% * 0.1395% (0.39 0.02 0.35) = 0.139%
Peak 359 (7.33, 7.78, 122.88 ppm):
5 chemical-shift based assignments, quality = 0.564, support = 6.06, residual support = 22.9:
HN THR 41 - HN GLU- 36 20.000% * 45.7044% (0.64 6.75 41.85) = 45.704% kept
HN VAL 38 - HN GLU- 36 20.000% * 40.0712% (0.57 6.59 8.58) = 40.071% kept
HD22 ASN 12 - HN GLU- 36 20.000% * 8.4519% (0.26 3.03 3.14) = 8.452% kept
HN THR 14 - HN GLU- 36 20.000% * 5.4102% (0.36 1.41 0.82) = 5.410% kept
QE PHE 16 - HN GLU- 36 20.000% * 0.3622% (0.24 0.14 0.10) = 0.362%
Peak 360 (7.63, 7.78, 122.88 ppm):
4 chemical-shift based assignments, quality = 0.439, support = 0.499, residual support = 0.301:
HN PHE 16 - HN GLU- 36 25.000% * 55.7313% (0.64 0.29 0.10) = 55.731% kept
HN TYR 77 - HN GLU- 36 25.000% * 40.3809% (0.16 0.84 0.60) = 40.381% kept
HD21 ASN 88 - HN GLU- 36 25.000% * 3.3631% (0.56 0.02 0.02) = 3.363% kept
HN ASP- 75 - HN GLU- 36 25.000% * 0.5247% (0.09 0.02 0.02) = 0.525%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 361 (0.73, 7.78, 122.88 ppm):
8 chemical-shift based assignments, quality = 0.388, support = 5.73, residual support = 41.6:
QD2 LEU 35 - HN GLU- 36 12.500% * 63.3970% (0.46 7.25 61.87) = 63.397% kept
QG2 THR 10 - HN GLU- 36 12.500% * 21.8812% (0.25 4.70 10.59) = 21.881% kept
QD1 LEU 57 - HN GLU- 36 12.500% * 5.6284% (0.29 1.04 0.02) = 5.628% kept
QG2 VAL 73 - HN GLU- 36 12.500% * 3.6669% (0.26 0.74 0.02) = 3.667% kept
QD1 ILE 79 - HN GLU- 36 12.500% * 3.4455% (0.29 0.64 0.59) = 3.446% kept
QG2 VAL 4 - HN GLU- 36 12.500% * 1.2877% (0.29 0.24 0.02) = 1.288% kept
QG2 ILE 48 - HN GLU- 36 12.500% * 0.6455% (0.41 0.08 0.02) = 0.646%
QD1 LEU 61 - HN GLU- 36 12.500% * 0.0477% (0.13 0.02 0.02) = 0.048%
Peak 362 (1.57, 7.78, 122.88 ppm):
12 chemical-shift based assignments, quality = 0.58, support = 1.91, residual support = 5.84:
HG3 LYS+ 34 - HN GLU- 36 8.333% * 73.7605% (0.63 2.51 7.90) = 73.761% kept
QD LYS+ 58 - HN GLU- 36 8.333% * 6.8733% (0.57 0.26 0.02) = 6.873% kept
HG2 ARG+ 47 - HN GLU- 36 8.333% * 5.3915% (0.56 0.21 0.02) = 5.391% kept
QD LYS+ 69 - HN GLU- 36 8.333% * 4.4828% (0.46 0.21 0.02) = 4.483% kept
QD LYS+ 66 - HN GLU- 36 8.333% * 2.3031% (0.18 0.28 0.02) = 2.303% kept
HB2 LEU 57 - HN GLU- 36 8.333% * 1.7599% (0.46 0.08 0.02) = 1.760% kept
HB3 LYS+ 58 - HN GLU- 36 8.333% * 1.7241% (0.31 0.12 0.02) = 1.724% kept
HB3 LYS+ 69 - HN GLU- 36 8.333% * 1.5393% (0.16 0.21 0.02) = 1.539% kept
HD3 LYS+ 20 - HN GLU- 36 8.333% * 1.4045% (0.11 0.27 0.02) = 1.405% kept
QB ARG+ 115 - HN GLU- 36 8.333% * 0.4744% (0.51 0.02 0.02) = 0.474%
HB3 GLN 49 - HN GLU- 36 8.333% * 0.1829% (0.20 0.02 0.02) = 0.183%
HG LEU 61 - HN GLU- 36 8.333% * 0.1038% (0.11 0.02 0.02) = 0.104%
Peak 363 (7.41, 7.42, 122.90 ppm):
1 diagonal assignment:
HN MET 26 - HN MET 26 (0.65) kept
Peak 364 (1.98, 7.42, 122.90 ppm):
10 chemical-shift based assignments, quality = 0.402, support = 6.07, residual support = 112.3:
O HB3 MET 26 - HN MET 26 10.000% * 72.8919% (0.38 10.0 6.84 151.23) = 72.892% kept
HG3 PRO 23 - HN MET 26 10.000% * 21.0218% (0.44 1.0 5.05 9.76) = 21.022% kept
HB2 LYS+ 33 - HN MET 26 10.000% * 2.6591% (0.59 1.0 0.48 0.92) = 2.659% kept
HG2 PRO 17 - HN MET 26 10.000% * 2.2876% (0.65 1.0 0.37 0.02) = 2.288% kept
HB ILE 9 - HN MET 26 10.000% * 0.7099% (0.15 1.0 0.50 1.75) = 0.710%
HB2 GLU- 19 - HN MET 26 10.000% * 0.2454% (0.30 1.0 0.09 0.02) = 0.245%
HB3 GLU- 36 - HN MET 26 10.000% * 0.0833% (0.44 1.0 0.02 0.02) = 0.083%
HB2 MET 46 - HN MET 26 10.000% * 0.0439% (0.23 1.0 0.02 0.02) = 0.044%
QG MET 102 - HN MET 26 10.000% * 0.0397% (0.21 1.0 0.02 0.02) = 0.040%
HB3 LYS+ 34 - HN MET 26 10.000% * 0.0174% (0.09 1.0 0.02 0.02) = 0.017%
Peak 365 (2.20, 7.42, 122.90 ppm):
12 chemical-shift based assignments, quality = 0.519, support = 5.84, residual support = 107.1:
O HB2 MET 26 - HN MET 26 8.333% * 69.0225% (0.54 10.0 7.17 151.23) = 69.023% kept
HG LEU 68 - HN MET 26 8.333% * 11.2666% (0.54 1.0 3.26 9.90) = 11.267% kept
HB2 LEU 68 - HN MET 26 8.333% * 8.2059% (0.47 1.0 2.77 9.90) = 8.206% kept
HG2 PRO 23 - HN MET 26 8.333% * 7.8188% (0.36 1.0 3.45 9.76) = 7.819% kept
HG2 GLU- 3 - HN MET 26 8.333% * 2.9306% (0.59 1.0 0.78 0.02) = 2.931% kept
HG3 GLU- 36 - HN MET 26 8.333% * 0.3024% (0.63 1.0 0.08 0.02) = 0.302%
HG3 GLU- 19 - HN MET 26 8.333% * 0.2517% (0.47 1.0 0.09 0.02) = 0.252%
QG GLU- 89 - HN MET 26 8.333% * 0.0690% (0.54 1.0 0.02 0.02) = 0.069%
QG GLU- 101 - HN MET 26 8.333% * 0.0488% (0.38 1.0 0.02 0.02) = 0.049%
QG GLU- 98 - HN MET 26 8.333% * 0.0420% (0.33 1.0 0.02 0.02) = 0.042%
HG2 GLN 49 - HN MET 26 8.333% * 0.0266% (0.21 1.0 0.02 0.02) = 0.027%
HB2 GLU- 36 - HN MET 26 8.333% * 0.0151% (0.12 1.0 0.02 0.02) = 0.015%
Peak 366 (4.24, 7.42, 122.90 ppm):
8 chemical-shift based assignments, quality = 0.661, support = 6.78, residual support = 145.7:
O HA MET 26 - HN MET 26 12.500% * 96.3730% (0.67 10.0 7.00 151.23) = 96.373% kept
HA GLU- 3 - HN MET 26 12.500% * 3.2731% (0.41 1.0 1.11 0.02) = 3.273% kept
HA GLU- 94 - HN MET 26 12.500% * 0.0964% (0.67 1.0 0.02 0.02) = 0.096%
HA GLU- 101 - HN MET 26 12.500% * 0.0872% (0.61 1.0 0.02 0.02) = 0.087%
HA LEU 71 - HN MET 26 12.500% * 0.0706% (0.49 1.0 0.02 0.02) = 0.071%
HA ALA 116 - HN MET 26 12.500% * 0.0473% (0.33 1.0 0.02 0.02) = 0.047%
HB THR 85 - HN MET 26 12.500% * 0.0332% (0.23 1.0 0.02 0.12) = 0.033%
HA LEU 35 - HN MET 26 12.500% * 0.0192% (0.13 1.0 0.02 0.62) = 0.019%
Peak 367 (3.58, 7.42, 122.90 ppm):
3 chemical-shift based assignments, quality = 0.535, support = 4.66, residual support = 31.2:
O HA2 GLY 25 - HN MET 26 33.333% * 84.7549% (0.57 10.0 4.63 31.64) = 84.755% kept
HA ALA 24 - HN MET 26 33.333% * 14.5563% (0.38 1.0 5.07 30.26) = 14.556% kept
HD3 PRO 17 - HN MET 26 33.333% * 0.6888% (0.33 1.0 0.28 0.02) = 0.689%
Peak 368 (4.08, 7.42, 122.90 ppm):
6 chemical-shift based assignments, quality = 0.669, support = 5.19, residual support = 31.6:
O HA1 GLY 25 - HN MET 26 16.667% * 99.7052% (0.67 10.0 5.21 31.64) = 99.705% kept
HB2 SER 45 - HN MET 26 16.667% * 0.0929% (0.63 1.0 0.02 0.02) = 0.093%
HB THR 106 - HN MET 26 16.667% * 0.0651% (0.44 1.0 0.02 0.02) = 0.065%
HA LYS+ 120 - HN MET 26 16.667% * 0.0529% (0.36 1.0 0.02 0.02) = 0.053%
HA THR 106 - HN MET 26 16.667% * 0.0529% (0.36 1.0 0.02 0.02) = 0.053%
HA1 GLY 40 - HN MET 26 16.667% * 0.0310% (0.21 1.0 0.02 0.02) = 0.031%
Peak 369 (2.95, 7.42, 122.90 ppm):
11 chemical-shift based assignments, quality = 0.609, support = 5.03, residual support = 102.5:
HG2 MET 26 - HN MET 26 9.091% * 67.6871% (0.63 6.94 151.23) = 67.687% kept
HE3 LYS+ 58 - HN MET 26 9.091% * 13.0209% (0.63 1.33 0.55) = 13.021% kept
HE2 LYS+ 33 - HN MET 26 9.091% * 8.8956% (0.63 0.91 0.92) = 8.896% kept
HB2 ASP- 55 - HN MET 26 9.091% * 6.6212% (0.57 0.75 0.02) = 6.621% kept
HB3 PHE 16 - HN MET 26 9.091% * 2.3758% (0.15 1.01 0.02) = 2.376% kept
HB2 PHE 51 - HN MET 26 9.091% * 1.0535% (0.68 0.10 0.02) = 1.054% kept
HB3 TYR 107 - HN MET 26 9.091% * 0.2109% (0.68 0.02 0.10) = 0.211%
HB3 PHE 91 - HN MET 26 9.091% * 0.0370% (0.12 0.02 0.02) = 0.037%
HB2 ASP- 70 - HN MET 26 9.091% * 0.0326% (0.10 0.02 0.02) = 0.033%
HB2 ASP- 30 - HN MET 26 9.091% * 0.0326% (0.10 0.02 0.02) = 0.033%
HB2 ASP- 63 - HN MET 26 9.091% * 0.0326% (0.10 0.02 0.02) = 0.033%
Peak 370 (0.86, 7.42, 122.90 ppm):
13 chemical-shift based assignments, quality = 0.528, support = 2.56, residual support = 4.52:
QD1 LEU 68 - HN MET 26 7.692% * 31.1057% (0.64 3.49 9.90) = 31.106% kept
QG2 THR 10 - HN MET 26 7.692% * 22.6758% (0.51 3.17 3.40) = 22.676% kept
QG2 ILE 9 - HN MET 26 7.692% * 12.8992% (0.41 2.26 1.75) = 12.899% kept
QG2 VAL 39 - HN MET 26 7.692% * 12.4366% (0.38 2.33 2.03) = 12.437% kept
QD1 LEU 50 - HN MET 26 7.692% * 11.2190% (0.64 1.26 1.41) = 11.219% kept
QD1 LEU 7 - HN MET 26 7.692% * 3.8228% (0.52 0.53 0.02) = 3.823% kept
QG1 VAL 84 - HN MET 26 7.692% * 2.1620% (0.44 0.35 0.20) = 2.162% kept
QD1 ILE 9 - HN MET 26 7.692% * 1.5487% (0.49 0.23 1.75) = 1.549% kept
QG2 ILE 79 - HN MET 26 7.692% * 1.1996% (0.21 0.41 0.02) = 1.200% kept
QD2 LEU 37 - HN MET 26 7.692% * 0.7708% (0.66 0.08 0.02) = 0.771%
QG2 VAL 84 - HN MET 26 7.692% * 0.0643% (0.23 0.02 0.20) = 0.064%
QG1 VAL 114 - HN MET 26 7.692% * 0.0582% (0.21 0.02 0.02) = 0.058%
HG LEU 71 - HN MET 26 7.692% * 0.0373% (0.13 0.02 0.02) = 0.037%
Peak 371 (2.38, 7.42, 122.90 ppm):
1 chemical-shift based assignment, quality = 0.384, support = 0.02, residual support = 0.02:
HB3 ASP- 55 - HN MET 26 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 372 (8.13, 7.42, 122.90 ppm):
8 chemical-shift based assignments, quality = 0.664, support = 6.8, residual support = 31.3:
T HN GLY 25 - HN MET 26 12.500% * 98.9020% (0.67 10.00 6.87 31.64) = 98.902% kept
HN THR 2 - HN MET 26 12.500% * 0.8245% (0.23 1.00 0.48 0.02) = 0.825%
HN TYR 100 - HN MET 26 12.500% * 0.0866% (0.59 1.00 0.02 0.02) = 0.087%
HN GLU- 8 - HN MET 26 12.500% * 0.0763% (0.52 1.00 0.02 0.02) = 0.076%
HN LYS+ 119 - HN MET 26 12.500% * 0.0447% (0.30 1.00 0.02 0.02) = 0.045%
HN ALA 116 - HN MET 26 12.500% * 0.0308% (0.21 1.00 0.02 0.02) = 0.031%
HN SER 113 - HN MET 26 12.500% * 0.0197% (0.13 1.00 0.02 0.02) = 0.020%
HN THR 106 - HN MET 26 12.500% * 0.0154% (0.10 1.00 0.02 0.02) = 0.015%
Peak 373 (0.63, 7.42, 122.90 ppm):
6 chemical-shift based assignments, quality = 0.605, support = 7.27, residual support = 21.7:
QB ALA 24 - HN MET 26 16.667% * 69.5459% (0.63 9.18 30.26) = 69.546% kept
QG1 VAL 4 - HN MET 26 16.667% * 24.4089% (0.67 3.00 2.11) = 24.409% kept
QG2 THR 10 - HN MET 26 16.667% * 4.7729% (0.12 3.17 3.40) = 4.773% kept
QD1 ILE 48 - HN MET 26 16.667% * 0.8111% (0.21 0.32 0.02) = 0.811%
QD1 LEU 35 - HN MET 26 16.667% * 0.4287% (0.10 0.34 0.62) = 0.429%
QD1 LEU 31 - HN MET 26 16.667% * 0.0325% (0.13 0.02 0.43) = 0.032%
Peak 374 (3.90, 7.42, 122.90 ppm):
10 chemical-shift based assignments, quality = 0.485, support = 4.46, residual support = 41.9:
HB3 SER 27 - HN MET 26 10.000% * 46.5124% (0.63 6.16 84.65) = 46.512% kept
HD3 PRO 23 - HN MET 26 10.000% * 16.9497% (0.33 4.25 9.76) = 16.950% kept
HA LYS+ 33 - HN MET 26 10.000% * 11.5570% (0.52 1.85 0.92) = 11.557% kept
HA VAL 38 - HN MET 26 10.000% * 8.2714% (0.57 1.21 0.56) = 8.271% kept
HB3 SER 67 - HN MET 26 10.000% * 7.4692% (0.12 5.21 2.52) = 7.469% kept
HA LEU 68 - HN MET 26 10.000% * 5.4428% (0.17 2.67 9.90) = 5.443% kept
HA2 GLY 76 - HN MET 26 10.000% * 3.6980% (0.36 0.86 0.02) = 3.698% kept
HB3 SER 45 - HN MET 26 10.000% * 0.0408% (0.17 0.02 0.02) = 0.041%
QA GLY 86 - HN MET 26 10.000% * 0.0364% (0.15 0.02 0.02) = 0.036%
HA1 GLY 108 - HN MET 26 10.000% * 0.0222% (0.09 0.02 0.28) = 0.022%
Peak 375 (8.48, 7.42, 122.90 ppm):
6 chemical-shift based assignments, quality = 0.386, support = 4.22, residual support = 9.03:
T HN LEU 68 - HN MET 26 16.667% * 86.8092% (0.41 10.00 4.51 9.90) = 86.809% kept
HN LYS+ 69 - HN MET 26 16.667% * 5.3582% (0.13 1.00 3.78 0.15) = 5.358% kept
HN ASN 12 - HN MET 26 16.667% * 4.7738% (0.28 1.00 1.62 9.03) = 4.774% kept
HN GLU- 89 - HN MET 26 16.667% * 1.6882% (0.44 1.00 0.36 0.02) = 1.688% kept
HN ASP- 15 - HN MET 26 16.667% * 1.2780% (0.09 1.00 1.32 0.02) = 1.278% kept
HN GLU- 60 - HN MET 26 16.667% * 0.0926% (0.44 1.00 0.02 0.02) = 0.093%
Peak 376 (8.95, 7.42, 122.90 ppm):
1 chemical-shift based assignment, quality = 0.676, support = 6.93, residual support = 84.7:
T HN SER 27 - HN MET 26 100.000% *100.0000% (0.68 10.00 6.93 84.65) = 100.000% kept
Peak 377 (1.85, 7.42, 122.90 ppm):
10 chemical-shift based assignments, quality = 0.495, support = 1.29, residual support = 1.29:
QB LYS+ 32 - HN MET 26 10.000% * 36.3896% (0.68 1.42 1.65) = 36.390% kept
HG2 LYS+ 32 - HN MET 26 10.000% * 22.0635% (0.30 1.92 1.65) = 22.064% kept
HB2 LYS+ 58 - HN MET 26 10.000% * 16.9894% (0.57 0.79 0.55) = 16.989% kept
HB2 LEU 50 - HN MET 26 10.000% * 15.6918% (0.38 1.08 1.41) = 15.692% kept
HB2 LYS+ 69 - HN MET 26 10.000% * 7.3464% (0.36 0.55 0.15) = 7.346% kept
HG3 PRO 17 - HN MET 26 10.000% * 0.5120% (0.68 0.02 0.02) = 0.512%
HB VAL 82 - HN MET 26 10.000% * 0.5108% (0.68 0.02 0.02) = 0.511%
QB GLU- 60 - HN MET 26 10.000% * 0.2898% (0.38 0.02 0.02) = 0.290%
QB GLU- 98 - HN MET 26 10.000% * 0.1277% (0.17 0.02 0.02) = 0.128%
HB VAL 39 - HN MET 26 10.000% * 0.0790% (0.10 0.02 2.03) = 0.079%
Peak 378 (4.36, 7.42, 122.90 ppm):
10 chemical-shift based assignments, quality = 0.552, support = 3.15, residual support = 1.76:
HB2 SER 67 - HN MET 26 10.000% * 42.9653% (0.63 4.56 2.52) = 42.965% kept
HA VAL 4 - HN MET 26 10.000% * 22.2337% (0.64 2.31 2.11) = 22.234% kept
HA ALA 65 - HN MET 26 10.000% * 15.6525% (0.47 2.23 0.80) = 15.653% kept
HA LYS+ 58 - HN MET 26 10.000% * 13.5246% (0.44 2.05 0.55) = 13.525% kept
HA LYS+ 66 - HN MET 26 10.000% * 2.7633% (0.17 1.09 0.22) = 2.763% kept
HA ASP- 30 - HN MET 26 10.000% * 1.4831% (0.17 0.58 0.02) = 1.483% kept
HA LYS+ 69 - HN MET 26 10.000% * 1.1749% (0.13 0.58 0.15) = 1.175% kept
HA ARG+ 110 - HN MET 26 10.000% * 0.0993% (0.33 0.02 0.02) = 0.099%
HA ASN 29 - HN MET 26 10.000% * 0.0629% (0.21 0.02 0.02) = 0.063%
HA ASP- 70 - HN MET 26 10.000% * 0.0404% (0.13 0.02 0.02) = 0.040%
Peak 379 (7.99, 7.42, 122.90 ppm):
4 chemical-shift based assignments, quality = 0.559, support = 5.48, residual support = 26.9:
T HN ALA 24 - HN MET 26 25.000% * 87.8292% (0.57 10.00 6.04 30.26) = 87.829% kept
HN ALA 65 - HN MET 26 25.000% * 7.7816% (0.68 1.00 1.48 0.80) = 7.782% kept
HD21 ASN 12 - HN MET 26 25.000% * 3.3937% (0.28 1.00 1.57 9.03) = 3.394% kept
HN LYS+ 109 - HN MET 26 25.000% * 0.9954% (0.41 1.00 0.31 0.02) = 0.995%
Peak 380 (4.68, 7.42, 122.90 ppm):
6 chemical-shift based assignments, quality = 0.569, support = 4.01, residual support = 67.6:
HA SER 27 - HN MET 26 16.667% * 79.2699% (0.66 4.16 84.65) = 79.270% kept
HA SER 67 - HN MET 26 16.667% * 18.5822% (0.17 3.83 2.52) = 18.582% kept
HA MET 18 - HN MET 26 16.667% * 1.6560% (0.65 0.09 0.02) = 1.656% kept
HA ASN 88 - HN MET 26 16.667% * 0.2203% (0.38 0.02 0.83) = 0.220%
HA ASP- 63 - HN MET 26 16.667% * 0.1745% (0.30 0.02 0.02) = 0.174%
HA LEU 61 - HN MET 26 16.667% * 0.0970% (0.17 0.02 0.02) = 0.097%
Peak 381 (8.31, 8.33, 122.43 ppm):
2 diagonal assignments:
HN LEU 28 - HN LEU 28 (0.52) kept
HN ASP- 112 - HN ASP- 112 (0.14) kept
Peak 382 (4.80, 8.33, 122.43 ppm):
4 chemical-shift based assignments, quality = 0.505, support = 0.0624, residual support = 0.0671:
HA ASN 12 - HN ASP- 112 25.000% * 31.1843% (0.16 0.12 0.02) = 31.184% kept
HA GLN 49 - HN ASP- 112 25.000% * 29.3942% (0.93 0.02 0.02) = 29.394% kept
HA GLN 49 - HN LEU 28 25.000% * 22.5640% (0.71 0.02 0.02) = 22.564% kept
HA ASN 12 - HN LEU 28 25.000% * 16.8575% (0.12 0.09 0.30) = 16.858% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 383 (2.63, 8.33, 122.43 ppm):
16 chemical-shift based assignments, quality = 0.289, support = 1.83, residual support = 22.7:
O QB ASP- 112 - HN ASP- 112 6.250% * 72.7602% (0.32 10.0 1.00 0.77) = 72.760% kept
QB ASN 29 - HN LEU 28 6.250% * 22.3290% (0.20 1.0 4.90 99.11) = 22.329% kept
HB3 ASP- 70 - HN LEU 28 6.250% * 1.9984% (0.71 1.0 0.12 0.02) = 1.998% kept
HE3 LYS+ 32 - HN ASP- 112 6.250% * 0.4266% (0.93 1.0 0.02 0.02) = 0.427%
QB MET 102 - HN ASP- 112 6.250% * 0.4257% (0.93 1.0 0.02 0.02) = 0.426%
HB3 ASP- 70 - HN ASP- 112 6.250% * 0.4228% (0.92 1.0 0.02 0.02) = 0.423%
HE3 LYS+ 32 - HN LEU 28 6.250% * 0.3275% (0.71 1.0 0.02 3.12) = 0.327%
QB MET 102 - HN LEU 28 6.250% * 0.3268% (0.71 1.0 0.02 2.32) = 0.327%
QB ASP- 105 - HN ASP- 112 6.250% * 0.2244% (0.49 1.0 0.02 0.02) = 0.224%
QB ASP- 105 - HN LEU 28 6.250% * 0.1723% (0.38 1.0 0.02 0.02) = 0.172%
QB ASN 29 - HN ASP- 112 6.250% * 0.1186% (0.26 1.0 0.02 0.02) = 0.119%
QB ASP- 112 - HN LEU 28 6.250% * 0.1117% (0.24 1.0 0.02 0.02) = 0.112%
QE LYS+ 99 - HN ASP- 112 6.250% * 0.1064% (0.23 1.0 0.02 0.02) = 0.106%
HB3 ASP- 6 - HN ASP- 112 6.250% * 0.0950% (0.21 1.0 0.02 0.02) = 0.095%
QE LYS+ 99 - HN LEU 28 6.250% * 0.0817% (0.18 1.0 0.02 0.02) = 0.082%
HB3 ASP- 6 - HN LEU 28 6.250% * 0.0729% (0.16 1.0 0.02 0.02) = 0.073%
Peak 384 (8.59, 8.59, 122.43 ppm):
1 diagonal assignment:
HN MET 1 - HN MET 1 (0.03) kept
Peak 386 (8.23, 8.24, 122.29 ppm):
1 diagonal assignment:
HN ASP- 93 - HN ASP- 93 (0.36) kept
Peak 387 (4.22, 8.24, 122.29 ppm):
11 chemical-shift based assignments, quality = 0.368, support = 1.48, residual support = 3.42:
O HA LYS+ 92 - HN ASP- 93 9.091% * 93.4610% (0.38 10.0 1.51 2.67) = 93.461% kept
HA GLU- 94 - HN ASP- 93 9.091% * 4.6257% (0.20 1.0 1.44 19.90) = 4.626% kept
HA LYS+ 99 - HN ASP- 93 9.091% * 1.0261% (0.38 1.0 0.17 0.02) = 1.026% kept
HA ALA 116 - HN ASP- 93 9.091% * 0.1705% (0.52 1.0 0.02 0.02) = 0.171%
HB THR 85 - HN ASP- 93 9.091% * 0.1675% (0.51 1.0 0.02 0.02) = 0.168%
HA GLU- 3 - HN ASP- 93 9.091% * 0.1649% (0.51 1.0 0.02 0.02) = 0.165%
HA GLU- 101 - HN ASP- 93 9.091% * 0.1241% (0.38 1.0 0.02 0.02) = 0.124%
HB THR 2 - HN ASP- 93 9.091% * 0.1241% (0.38 1.0 0.02 0.02) = 0.124%
HA MET 26 - HN ASP- 93 9.091% * 0.0641% (0.20 1.0 0.02 0.02) = 0.064%
HA THR 2 - HN ASP- 93 9.091% * 0.0380% (0.12 1.0 0.02 0.02) = 0.038%
HA1 GLY 76 - HN ASP- 93 9.091% * 0.0338% (0.10 1.0 0.02 0.02) = 0.034%
Peak 389 (4.52, 8.24, 122.29 ppm):
11 chemical-shift based assignments, quality = 0.341, support = 2.83, residual support = 23.3:
O HA ASP- 93 - HN ASP- 93 9.091% * 92.6829% (0.34 10.0 3.00 25.19) = 92.683% kept
HA PHE 91 - HN ASP- 93 9.091% * 4.3283% (0.36 1.0 0.88 0.02) = 4.328% kept
HA PRO 23 - HN ASP- 93 9.091% * 2.3251% (0.51 1.0 0.34 0.02) = 2.325% kept
HA THR 41 - HN ASP- 93 9.091% * 0.1430% (0.52 1.0 0.02 0.02) = 0.143%
HB THR 11 - HN ASP- 93 9.091% * 0.1147% (0.42 1.0 0.02 0.02) = 0.115%
HA LYS+ 20 - HN ASP- 93 9.091% * 0.1095% (0.40 1.0 0.02 0.68) = 0.109%
HA SER 45 - HN ASP- 93 9.091% * 0.1040% (0.38 1.0 0.02 0.02) = 0.104%
HA MET 96 - HN ASP- 93 9.091% * 0.0754% (0.28 1.0 0.02 0.02) = 0.075%
HA THR 14 - HN ASP- 93 9.091% * 0.0489% (0.18 1.0 0.02 0.02) = 0.049%
HA TYR 100 - HN ASP- 93 9.091% * 0.0398% (0.15 1.0 0.02 0.02) = 0.040%
HA ASP- 90 - HN ASP- 93 9.091% * 0.0284% (0.10 1.0 0.02 0.02) = 0.028%
Peak 390 (4.77, 8.24, 122.29 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 391 (5.20, 8.07, 122.20 ppm):
1 chemical-shift based assignment, quality = 0.174, support = 0.776, residual support = 0.935:
HA LEU 50 - HN ASP- 30 100.000% *100.0000% (0.17 0.78 0.93) = 100.000% kept
Not enough quality.
Peak unassigned.
Peak 392 (2.53, 8.07, 122.20 ppm):
5 chemical-shift based assignments, quality = 0.305, support = 3.79, residual support = 35.0:
O HB3 ASP- 30 - HN ASP- 30 20.000% * 99.3527% (0.31 10.0 3.82 35.20) = 99.353% kept
QB MET 96 - HN ASP- 30 20.000% * 0.3045% (0.94 1.0 0.02 0.02) = 0.305%
HB2 ASP- 90 - HN ASP- 30 20.000% * 0.1822% (0.56 1.0 0.02 0.02) = 0.182%
HB3 ASP- 63 - HN ASP- 30 20.000% * 0.0803% (0.25 1.0 0.02 0.02) = 0.080%
HB3 ASP- 44 - HN ASP- 30 20.000% * 0.0803% (0.25 1.0 0.02 0.02) = 0.080%
Peak 393 (2.92, 8.07, 122.20 ppm):
12 chemical-shift based assignments, quality = 0.901, support = 3.91, residual support = 31.0:
O HB2 ASP- 30 - HN ASP- 30 8.333% * 87.0742% (0.94 10.0 4.30 35.20) = 87.074% kept
HE2 LYS+ 33 - HN ASP- 30 8.333% * 4.5772% (0.48 1.0 2.04 3.64) = 4.577% kept
HB2 ASP- 70 - HN ASP- 30 8.333% * 3.5466% (0.94 1.0 0.81 1.26) = 3.547% kept
HE3 LYS+ 33 - HN ASP- 30 8.333% * 2.6258% (0.37 1.0 1.52 3.64) = 2.626% kept
HB2 ASP- 63 - HN ASP- 30 8.333% * 1.7128% (0.94 1.0 0.39 0.02) = 1.713% kept
HE3 LYS+ 58 - HN ASP- 30 8.333% * 0.2065% (0.48 1.0 0.09 0.02) = 0.207%
HB3 PHE 16 - HN ASP- 30 8.333% * 0.0912% (0.99 1.0 0.02 0.02) = 0.091%
HD3 ARG+ 74 - HN ASP- 30 8.333% * 0.0668% (0.72 1.0 0.02 0.02) = 0.067%
HB2 ASP- 54 - HN ASP- 30 8.333% * 0.0378% (0.41 1.0 0.02 0.02) = 0.038%
HB2 PHE 51 - HN ASP- 30 8.333% * 0.0256% (0.28 1.0 0.02 0.02) = 0.026%
HB3 TYR 107 - HN ASP- 30 8.333% * 0.0230% (0.25 1.0 0.02 0.02) = 0.023%
HG2 MET 26 - HN ASP- 30 8.333% * 0.0125% (0.13 1.0 0.02 0.02) = 0.012%
Peak 394 (9.35, 8.07, 122.20 ppm):
1 chemical-shift based assignment, quality = 0.986, support = 6.22, residual support = 25.3:
T HN ASN 29 - HN ASP- 30 100.000% *100.0000% (0.99 10.00 6.22 25.34) = 100.000% kept
Peak 395 (4.38, 8.07, 122.20 ppm):
9 chemical-shift based assignments, quality = 0.757, support = 3.55, residual support = 31.6:
O HA ASP- 30 - HN ASP- 30 11.111% * 89.3848% (0.76 10.0 3.78 35.20) = 89.385% kept
HA ASP- 70 - HN ASP- 30 11.111% * 8.0353% (0.68 1.0 2.00 1.26) = 8.035% kept
HA LYS+ 58 - HN ASP- 30 11.111% * 2.2545% (0.99 1.0 0.39 0.02) = 2.255% kept
HA ARG+ 110 - HN ASP- 30 11.111% * 0.1129% (0.96 1.0 0.02 0.02) = 0.113%
HA VAL 4 - HN ASP- 30 11.111% * 0.0977% (0.83 1.0 0.02 0.02) = 0.098%
HB2 SER 67 - HN ASP- 30 11.111% * 0.0481% (0.41 1.0 0.02 0.02) = 0.048%
HA GLN 56 - HN ASP- 30 11.111% * 0.0231% (0.20 1.0 0.02 0.02) = 0.023%
HA ALA 65 - HN ASP- 30 11.111% * 0.0231% (0.20 1.0 0.02 0.97) = 0.023%
HA1 GLY 59 - HN ASP- 30 11.111% * 0.0205% (0.17 1.0 0.02 0.02) = 0.020%
Peak 396 (2.64, 8.07, 122.20 ppm):
8 chemical-shift based assignments, quality = 0.715, support = 2.55, residual support = 14.4:
HE3 LYS+ 32 - HN ASP- 30 12.500% * 65.2886% (0.94 1.96 11.71) = 65.289% kept
QB ASN 29 - HN ASP- 30 12.500% * 26.1545% (0.15 4.81 25.34) = 26.154% kept
HB3 ASP- 70 - HN ASP- 30 12.500% * 6.8178% (0.89 0.22 1.26) = 6.818% kept
QB MET 102 - HN ASP- 30 12.500% * 0.6513% (0.92 0.02 0.02) = 0.651%
QB ASP- 105 - HN ASP- 30 12.500% * 0.5123% (0.72 0.02 0.02) = 0.512%
QB ASP- 112 - HN ASP- 30 12.500% * 0.3712% (0.52 0.02 0.02) = 0.371%
HB2 ASP- 75 - HN ASP- 30 12.500% * 0.1089% (0.15 0.02 0.02) = 0.109%
QE LYS+ 99 - HN ASP- 30 12.500% * 0.0955% (0.13 0.02 0.02) = 0.095%
Peak 397 (3.91, 8.07, 122.20 ppm):
8 chemical-shift based assignments, quality = 0.776, support = 1.99, residual support = 3.4:
HB3 SER 27 - HN ASP- 30 12.500% * 48.5843% (0.99 2.17 4.48) = 48.584% kept
HA LYS+ 33 - HN ASP- 30 12.500% * 33.1404% (0.56 2.60 3.64) = 33.140% kept
HD3 PRO 23 - HN ASP- 30 12.500% * 8.4142% (0.68 0.54 0.02) = 8.414% kept
HA2 GLY 76 - HN ASP- 30 12.500% * 4.7134% (0.72 0.29 0.02) = 4.713% kept
QA GLY 86 - HN ASP- 30 12.500% * 4.0199% (0.37 0.48 0.37) = 4.020% kept
HA LEU 68 - HN ASP- 30 12.500% * 0.7762% (0.13 0.26 0.02) = 0.776%
HA VAL 38 - HN ASP- 30 12.500% * 0.2908% (0.64 0.02 0.02) = 0.291%
HB3 SER 45 - HN ASP- 30 12.500% * 0.0608% (0.13 0.02 0.02) = 0.061%
Peak 398 (8.07, 8.07, 122.20 ppm):
1 diagonal assignment:
HN ASP- 30 - HN ASP- 30 (0.94) kept
Peak 399 (4.76, 8.07, 122.20 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 400 (8.97, 8.07, 122.20 ppm):
1 chemical-shift based assignment, quality = 0.644, support = 1.81, residual support = 4.48:
T HN SER 27 - HN ASP- 30 100.000% *100.0000% (0.64 10.00 1.81 4.48) = 100.000% kept
Peak 401 (0.86, 8.07, 122.20 ppm):
13 chemical-shift based assignments, quality = 0.636, support = 0.562, residual support = 0.465:
QG2 THR 10 - HN ASP- 30 7.692% * 24.5362% (0.75 0.49 0.13) = 24.536% kept
QD1 LEU 50 - HN ASP- 30 7.692% * 20.0000% (0.94 0.32 0.93) = 20.000% kept
HG LEU 71 - HN ASP- 30 7.692% * 19.6639% (0.20 1.49 1.21) = 19.664% kept
QD1 ILE 9 - HN ASP- 30 7.692% * 16.7708% (0.72 0.35 0.02) = 16.771% kept
QG2 ILE 9 - HN ASP- 30 7.692% * 9.7505% (0.60 0.24 0.02) = 9.751% kept
QG2 VAL 84 - HN ASP- 30 7.692% * 1.8737% (0.34 0.08 0.02) = 1.874% kept
QG2 ILE 79 - HN ASP- 30 7.692% * 1.7954% (0.31 0.09 0.02) = 1.795% kept
QD2 LEU 37 - HN ASP- 30 7.692% * 1.3054% (0.98 0.02 0.02) = 1.305% kept
QD1 LEU 68 - HN ASP- 30 7.692% * 1.2598% (0.94 0.02 0.02) = 1.260% kept
QD1 LEU 7 - HN ASP- 30 7.692% * 1.0177% (0.76 0.02 0.02) = 1.018% kept
QG1 VAL 84 - HN ASP- 30 7.692% * 0.8615% (0.64 0.02 0.02) = 0.862%
QG2 VAL 39 - HN ASP- 30 7.692% * 0.7540% (0.56 0.02 0.02) = 0.754%
QG1 VAL 114 - HN ASP- 30 7.692% * 0.4110% (0.31 0.02 0.02) = 0.411%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 402 (2.04, 8.07, 122.20 ppm):
12 chemical-shift based assignments, quality = 0.344, support = 4.53, residual support = 13.8:
HB2 LEU 31 - HN ASP- 30 8.333% * 80.4592% (0.28 5.60 17.20) = 80.459% kept
HG3 GLN 49 - HN ASP- 30 8.333% * 11.4813% (0.99 0.22 0.02) = 11.481% kept
HG3 GLU- 60 - HN ASP- 30 8.333% * 2.4053% (0.31 0.15 0.02) = 2.405% kept
QG MET 96 - HN ASP- 30 8.333% * 0.9974% (0.96 0.02 0.02) = 0.997%
HB VAL 97 - HN ASP- 30 8.333% * 0.9541% (0.92 0.02 0.02) = 0.954%
QB MET 18 - HN ASP- 30 8.333% * 0.8276% (0.80 0.02 0.02) = 0.828%
HB VAL 114 - HN ASP- 30 8.333% * 0.7505% (0.72 0.02 0.02) = 0.751%
HB ILE 79 - HN ASP- 30 8.333% * 0.6686% (0.64 0.02 0.02) = 0.669%
QB LYS+ 99 - HN ASP- 30 8.333% * 0.6686% (0.64 0.02 0.02) = 0.669%
HB2 GLN 56 - HN ASP- 30 8.333% * 0.3190% (0.31 0.02 0.02) = 0.319%
HB VAL 38 - HN ASP- 30 8.333% * 0.2874% (0.28 0.02 0.02) = 0.287%
HG3 MET 46 - HN ASP- 30 8.333% * 0.1810% (0.17 0.02 0.02) = 0.181%
Peak 403 (1.33, 8.07, 122.20 ppm):
12 chemical-shift based assignments, quality = 0.797, support = 1.71, residual support = 2.16:
HB3 LEU 35 - HN ASP- 30 8.333% * 46.1472% (0.98 1.87 4.18) = 46.147% kept
HB3 LEU 28 - HN ASP- 30 8.333% * 37.1007% (0.68 2.15 0.61) = 37.101% kept
HG3 LYS+ 58 - HN ASP- 30 8.333% * 6.7570% (0.92 0.29 0.02) = 6.757% kept
QG2 THR 10 - HN ASP- 30 8.333% * 3.9143% (0.32 0.49 0.13) = 3.914% kept
HB3 LYS+ 58 - HN ASP- 30 8.333% * 3.4529% (0.54 0.25 0.02) = 3.453% kept
HB3 LYS+ 21 - HN ASP- 30 8.333% * 0.9244% (0.31 0.12 0.02) = 0.924%
QG LYS+ 120 - HN ASP- 30 8.333% * 0.4923% (0.98 0.02 0.02) = 0.492%
HG2 LYS+ 20 - HN ASP- 30 8.333% * 0.4356% (0.86 0.02 0.02) = 0.436%
HB2 LYS+ 20 - HN ASP- 30 8.333% * 0.3450% (0.68 0.02 0.02) = 0.345%
QG LYS+ 109 - HN ASP- 30 8.333% * 0.1713% (0.34 0.02 0.02) = 0.171%
HG3 ARG+ 47 - HN ASP- 30 8.333% * 0.1713% (0.34 0.02 0.02) = 0.171%
HB3 LEU 7 - HN ASP- 30 8.333% * 0.0880% (0.17 0.02 0.02) = 0.088%
Peak 404 (1.84, 8.07, 122.20 ppm):
10 chemical-shift based assignments, quality = 0.73, support = 3.0, residual support = 7.9:
HG2 LYS+ 32 - HN ASP- 30 10.000% * 30.0742% (0.92 3.31 11.71) = 30.074% kept
QB LYS+ 32 - HN ASP- 30 10.000% * 25.1209% (0.72 3.52 11.71) = 25.121% kept
HB2 LEU 35 - HN ASP- 30 10.000% * 16.3664% (0.52 3.16 4.18) = 16.366% kept
HG LEU 35 - HN ASP- 30 10.000% * 15.9824% (0.52 3.09 4.18) = 15.982% kept
HB2 LEU 50 - HN ASP- 30 10.000% * 9.7240% (0.98 1.01 0.93) = 9.724% kept
HB3 MET 46 - HN ASP- 30 10.000% * 1.3212% (0.34 0.39 0.02) = 1.321% kept
HB2 LYS+ 58 - HN ASP- 30 10.000% * 1.1026% (0.34 0.33 0.02) = 1.103% kept
HB VAL 82 - HN ASP- 30 10.000% * 0.1428% (0.72 0.02 0.02) = 0.143%
HG3 PRO 17 - HN ASP- 30 10.000% * 0.1351% (0.68 0.02 0.02) = 0.135%
QB GLU- 60 - HN ASP- 30 10.000% * 0.0303% (0.15 0.02 0.02) = 0.030%
Peak 405 (7.52, 8.07, 122.20 ppm):
1 chemical-shift based assignment, quality = 0.723, support = 4.6, residual support = 25.3:
HD21 ASN 29 - HN ASP- 30 100.000% *100.0000% (0.72 4.60 25.34) = 100.000% kept
Peak 406 (8.12, 8.16, 121.99 ppm):
16 chemical-shift based assignments, quality = 0.171, support = 1.6, residual support = 1.53:
HN THR 106 - HN TYR 107 6.250% * 49.3867% (0.11 1.00 2.92 3.08) = 49.387% kept
HN THR 2 - HN TYR 107 6.250% * 17.3131% (0.20 1.00 0.58 0.02) = 17.313% kept
HN GLY 25 - HN MET 96 6.250% * 13.4122% (0.32 1.00 0.28 0.02) = 13.412% kept
HN GLY 25 - HN TYR 107 6.250% * 8.3217% (0.31 1.00 0.18 0.02) = 8.322% kept
T HN TYR 100 - HN TYR 107 6.250% * 6.0103% (0.20 10.00 0.02 0.02) = 6.010% kept
HN GLU- 8 - HN MET 96 6.250% * 0.9696% (0.32 1.00 0.02 0.02) = 0.970%
HN GLU- 8 - HN TYR 107 6.250% * 0.9563% (0.32 1.00 0.02 0.02) = 0.956%
HN LYS+ 119 - HN MET 96 6.250% * 0.7295% (0.24 1.00 0.02 0.02) = 0.730%
HN LYS+ 119 - HN TYR 107 6.250% * 0.7196% (0.24 1.00 0.02 0.02) = 0.720%
HN THR 2 - HN MET 96 6.250% * 0.6094% (0.20 1.00 0.02 0.02) = 0.609%
HN TYR 100 - HN MET 96 6.250% * 0.6094% (0.20 1.00 0.02 0.02) = 0.609%
HN THR 106 - HN MET 96 6.250% * 0.3427% (0.11 1.00 0.02 0.02) = 0.343%
HN LEU 71 - HN MET 96 6.250% * 0.1759% (0.06 1.00 0.02 0.02) = 0.176%
HN LEU 71 - HN TYR 107 6.250% * 0.1735% (0.06 1.00 0.02 0.02) = 0.174%
HN ALA 116 - HN MET 96 6.250% * 0.1360% (0.05 1.00 0.02 0.02) = 0.136%
HN ALA 116 - HN TYR 107 6.250% * 0.1341% (0.04 1.00 0.02 0.02) = 0.134%
Not enough quality.
Peak unassigned.
Peak 407 (4.57, 8.16, 121.99 ppm):
8 chemical-shift based assignments, quality = 0.19, support = 0.172, residual support = 0.02:
HA ASP- 105 - HN TYR 107 12.500% * 70.1342% (0.20 0.24 0.02) = 70.134% kept
HA ASP- 105 - HN MET 96 12.500% * 5.9962% (0.20 0.02 0.02) = 5.996% kept
HA ASP- 112 - HN MET 96 12.500% * 5.9962% (0.20 0.02 0.02) = 5.996% kept
HA ASP- 112 - HN TYR 107 12.500% * 5.9142% (0.20 0.02 0.02) = 5.914% kept
HB THR 10 - HN MET 96 12.500% * 4.0643% (0.14 0.02 0.02) = 4.064% kept
HB THR 10 - HN TYR 107 12.500% * 4.0087% (0.14 0.02 0.02) = 4.009% kept
HA TYR 100 - HN MET 96 12.500% * 1.9564% (0.07 0.02 0.02) = 1.956% kept
HA TYR 100 - HN TYR 107 12.500% * 1.9297% (0.07 0.02 0.02) = 1.930% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 408 (4.08, 8.16, 121.99 ppm):
12 chemical-shift based assignments, quality = 0.201, support = 1.91, residual support = 2.95:
O HA THR 106 - HN TYR 107 8.333% * 87.6606% (0.20 10.0 1.98 3.08) = 87.661% kept
HB THR 106 - HN TYR 107 8.333% * 8.1742% (0.19 1.0 1.98 3.08) = 8.174% kept
HA1 GLY 25 - HN MET 96 8.333% * 1.7708% (0.33 1.0 0.24 0.02) = 1.771% kept
HA1 GLY 25 - HN TYR 107 8.333% * 1.2945% (0.33 1.0 0.18 0.02) = 1.295% kept
HA1 GLY 40 - HN MET 96 8.333% * 0.4573% (0.08 1.0 0.25 0.10) = 0.457%
HB2 SER 45 - HN MET 96 8.333% * 0.1282% (0.29 1.0 0.02 0.02) = 0.128%
HB2 SER 45 - HN TYR 107 8.333% * 0.1265% (0.29 1.0 0.02 0.02) = 0.126%
HA LYS+ 120 - HN MET 96 8.333% * 0.0897% (0.20 1.0 0.02 0.02) = 0.090%
HA THR 106 - HN MET 96 8.333% * 0.0897% (0.20 1.0 0.02 0.02) = 0.090%
HA LYS+ 120 - HN TYR 107 8.333% * 0.0884% (0.20 1.0 0.02 0.02) = 0.088%
HB THR 106 - HN MET 96 8.333% * 0.0837% (0.19 1.0 0.02 0.02) = 0.084%
HA1 GLY 40 - HN TYR 107 8.333% * 0.0364% (0.08 1.0 0.02 0.02) = 0.036%
Peak 409 (7.30, 8.16, 121.99 ppm):
10 chemical-shift based assignments, quality = 0.116, support = 0.44, residual support = 0.0891:
HN THR 14 - HN TYR 107 10.000% * 34.3581% (0.12 0.48 0.12) = 34.358% kept
QD PHE 16 - HN MET 96 10.000% * 30.0969% (0.07 0.79 0.14) = 30.097% kept
QE PHE 91 - HN MET 96 10.000% * 12.9831% (0.14 0.16 0.02) = 12.983% kept
QE PHE 91 - HN TYR 107 10.000% * 8.1282% (0.14 0.10 0.02) = 8.128% kept
HN ASP- 63 - HN TYR 107 10.000% * 4.6521% (0.08 0.10 0.02) = 4.652% kept
HE1 HIS 80 - HN MET 96 10.000% * 3.3368% (0.29 0.02 0.02) = 3.337% kept
HE1 HIS 80 - HN TYR 107 10.000% * 3.2912% (0.29 0.02 0.02) = 3.291% kept
HN THR 14 - HN MET 96 10.000% * 1.4437% (0.13 0.02 0.02) = 1.444% kept
HN ASP- 63 - HN MET 96 10.000% * 0.9592% (0.08 0.02 0.02) = 0.959%
QD PHE 16 - HN TYR 107 10.000% * 0.7509% (0.07 0.02 0.02) = 0.751%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 410 (1.42, 8.42, 122.01 ppm):
9 chemical-shift based assignments, quality = 0.927, support = 4.13, residual support = 17.4:
O QB ALA 13 - HN ALA 13 11.111% * 93.2301% (0.96 10.0 4.32 18.55) = 93.230% kept
QG2 THR 10 - HN ALA 13 11.111% * 2.4705% (0.15 1.0 3.50 5.38) = 2.471% kept
HB3 LYS+ 58 - HN ALA 13 11.111% * 1.5581% (0.94 1.0 0.34 0.02) = 1.558% kept
HG2 LYS+ 58 - HN ALA 13 11.111% * 1.4373% (0.97 1.0 0.31 0.02) = 1.437% kept
HG3 LYS+ 66 - HN ALA 13 11.111% * 0.8600% (0.92 1.0 0.19 0.02) = 0.860%
QB ALA 65 - HN ALA 13 11.111% * 0.3598% (0.59 1.0 0.13 0.02) = 0.360%
HG13 ILE 9 - HN ALA 13 11.111% * 0.0387% (0.40 1.0 0.02 0.02) = 0.039%
HG2 ARG+ 78 - HN ALA 13 11.111% * 0.0290% (0.30 1.0 0.02 0.02) = 0.029%
HB2 ARG+ 74 - HN ALA 13 11.111% * 0.0165% (0.17 1.0 0.02 0.02) = 0.016%
Peak 411 (7.32, 8.42, 122.01 ppm):
4 chemical-shift based assignments, quality = 0.863, support = 5.38, residual support = 29.9:
HN THR 14 - HN ALA 13 25.000% * 83.8358% (0.97 5.98 35.14) = 83.836% kept
HE1 HIS 80 - HN ALA 13 25.000% * 8.3529% (0.15 3.86 4.14) = 8.353% kept
HN THR 41 - HN ALA 13 25.000% * 5.5388% (0.59 0.65 1.43) = 5.539% kept
HN VAL 38 - HN ALA 13 25.000% * 2.2725% (0.30 0.52 0.27) = 2.273% kept
Peak 412 (5.12, 8.42, 122.01 ppm):
3 chemical-shift based assignments, quality = 0.944, support = 2.95, residual support = 4.82:
HA THR 11 - HN ALA 13 33.333% * 88.4000% (0.97 3.28 5.43) = 88.400% kept
HA MET 46 - HN ALA 13 33.333% * 10.5358% (0.81 0.47 0.12) = 10.536% kept
HA PHE 51 - HN ALA 13 33.333% * 1.0642% (0.47 0.08 0.02) = 1.064% kept
Peak 413 (3.08, 8.42, 122.01 ppm):
5 chemical-shift based assignments, quality = 0.93, support = 5.0, residual support = 17.9:
HB2 ASN 12 - HN ALA 13 20.000% * 87.1024% (0.95 5.67 20.56) = 87.102% kept
HD2 ARG+ 47 - HN ALA 13 20.000% * 8.2814% (0.81 0.63 0.02) = 8.281% kept
HB2 PHE 91 - HN ALA 13 20.000% * 4.3731% (0.84 0.32 0.02) = 4.373% kept
HE2 LYS+ 34 - HN ALA 13 20.000% * 0.1649% (0.51 0.02 0.02) = 0.165%
HB2 TYR 107 - HN ALA 13 20.000% * 0.0782% (0.24 0.02 0.02) = 0.078%
Peak 414 (5.66, 8.42, 122.01 ppm):
1 chemical-shift based assignment, quality = 0.33, support = 1.68, residual support = 4.14:
HA HIS 80 - HN ALA 13 100.000% *100.0000% (0.33 1.68 4.14) = 100.000% kept
Peak 415 (1.12, 8.42, 122.01 ppm):
9 chemical-shift based assignments, quality = 0.746, support = 3.38, residual support = 12.3:
QG2 THR 10 - HN ALA 13 11.111% * 34.0928% (0.86 3.50 5.38) = 34.093% kept
QG2 THR 11 - HN ALA 13 11.111% * 32.7575% (0.66 4.37 5.43) = 32.758% kept
QG2 THR 14 - HN ALA 13 11.111% * 24.5686% (0.74 2.94 35.14) = 24.569% kept
HG3 ARG+ 78 - HN ALA 13 11.111% * 3.9939% (0.63 0.57 0.02) = 3.994% kept
QG2 THR 2 - HN ALA 13 11.111% * 3.4702% (0.78 0.40 0.02) = 3.470% kept
HG3 LYS+ 20 - HN ALA 13 11.111% * 0.6762% (0.78 0.08 0.02) = 0.676%
HB3 LYS+ 20 - HN ALA 13 11.111% * 0.2016% (0.89 0.02 0.02) = 0.202%
HB3 LEU 68 - HN ALA 13 11.111% * 0.1413% (0.63 0.02 0.02) = 0.141%
HG3 LYS+ 32 - HN ALA 13 11.111% * 0.0979% (0.43 0.02 0.02) = 0.098%
Peak 416 (2.81, 8.42, 122.01 ppm):
1 chemical-shift based assignment, quality = 0.934, support = 5.7, residual support = 20.6:
HB3 ASN 12 - HN ALA 13 100.000% *100.0000% (0.93 5.70 20.56) = 100.000% kept
Peak 420 (2.92, 8.07, 121.86 ppm):
24 chemical-shift based assignments, quality = 0.183, support = 3.73, residual support = 29.5:
O HB2 ASP- 30 - HN ASP- 30 4.167% * 82.8286% (0.19 10.0 4.30 35.20) = 82.829% kept
HE2 LYS+ 33 - HN ASP- 30 4.167% * 4.3540% (0.10 1.0 2.04 3.64) = 4.354% kept
HB2 ASP- 70 - HN ASP- 30 4.167% * 3.3736% (0.19 1.0 0.81 1.26) = 3.374% kept
HE3 LYS+ 33 - HN ASP- 30 4.167% * 2.4978% (0.08 1.0 1.52 3.64) = 2.498% kept
HE2 LYS+ 33 - HN VAL 114 4.167% * 2.2458% (0.26 1.0 0.40 0.15) = 2.246% kept
HB2 ASP- 63 - HN ASP- 30 4.167% * 1.6293% (0.19 1.0 0.39 0.02) = 1.629% kept
HE3 LYS+ 33 - HN VAL 114 4.167% * 1.2100% (0.20 1.0 0.28 0.15) = 1.210% kept
HB3 PHE 16 - HN VAL 114 4.167% * 0.2301% (0.53 1.0 0.02 0.02) = 0.230%
HB2 ASP- 63 - HN VAL 114 4.167% * 0.2197% (0.51 1.0 0.02 0.02) = 0.220%
HB2 ASP- 30 - HN VAL 114 4.167% * 0.2197% (0.51 1.0 0.02 0.02) = 0.220%
HB2 ASP- 70 - HN VAL 114 4.167% * 0.2197% (0.51 1.0 0.02 0.02) = 0.220%
HE3 LYS+ 58 - HN ASP- 30 4.167% * 0.1964% (0.10 1.0 0.09 0.02) = 0.196%
HD3 ARG+ 74 - HN VAL 114 4.167% * 0.1686% (0.39 1.0 0.02 0.02) = 0.169%
HE3 LYS+ 58 - HN VAL 114 4.167% * 0.1130% (0.26 1.0 0.02 0.02) = 0.113%
HB2 ASP- 54 - HN VAL 114 4.167% * 0.0955% (0.22 1.0 0.02 0.02) = 0.095%
HB3 PHE 16 - HN ASP- 30 4.167% * 0.0868% (0.20 1.0 0.02 0.02) = 0.087%
HB2 PHE 51 - HN VAL 114 4.167% * 0.0646% (0.15 1.0 0.02 0.02) = 0.065%
HD3 ARG+ 74 - HN ASP- 30 4.167% * 0.0636% (0.15 1.0 0.02 0.02) = 0.064%
HB3 TYR 107 - HN VAL 114 4.167% * 0.0579% (0.13 1.0 0.02 0.02) = 0.058%
HB2 ASP- 54 - HN ASP- 30 4.167% * 0.0360% (0.08 1.0 0.02 0.02) = 0.036%
HG2 MET 26 - HN VAL 114 4.167% * 0.0314% (0.07 1.0 0.02 0.02) = 0.031%
HB2 PHE 51 - HN ASP- 30 4.167% * 0.0243% (0.06 1.0 0.02 0.02) = 0.024%
HB3 TYR 107 - HN ASP- 30 4.167% * 0.0218% (0.05 1.0 0.02 0.02) = 0.022%
HG2 MET 26 - HN ASP- 30 4.167% * 0.0119% (0.03 1.0 0.02 0.02) = 0.012%
Peak 421 (3.92, 8.07, 121.86 ppm):
14 chemical-shift based assignments, quality = 0.156, support = 1.17, residual support = 1.63:
HB3 SER 27 - HN ASP- 30 7.143% * 34.7855% (0.12 2.17 4.48) = 34.785% kept
HA GLU- 36 - HN ASP- 30 7.143% * 14.6632% (0.08 1.48 0.16) = 14.663% kept
HD3 PRO 23 - HN ASP- 30 7.143% * 14.1420% (0.20 0.54 0.02) = 14.142% kept
QA GLY 86 - HN ASP- 30 7.143% * 11.9337% (0.19 0.48 0.37) = 11.934% kept
HA2 GLY 76 - HN ASP- 30 7.143% * 7.3783% (0.20 0.29 0.02) = 7.378% kept
HA GLU- 36 - HN VAL 114 7.143% * 5.8024% (0.20 0.22 0.02) = 5.802% kept
QA GLY 87 - HN ASP- 30 7.143% * 5.6431% (0.07 0.62 0.02) = 5.643% kept
HD3 PRO 23 - HN VAL 114 7.143% * 1.3763% (0.53 0.02 0.02) = 1.376% kept
HA2 GLY 76 - HN VAL 114 7.143% * 1.3550% (0.52 0.02 0.02) = 1.355% kept
QA GLY 86 - HN VAL 114 7.143% * 1.3282% (0.51 0.02 0.02) = 1.328% kept
HB3 SER 27 - HN VAL 114 7.143% * 0.8516% (0.33 0.02 0.02) = 0.852%
QA GLY 87 - HN VAL 114 7.143% * 0.4789% (0.18 0.02 0.02) = 0.479%
HA VAL 38 - HN VAL 114 7.143% * 0.1900% (0.07 0.02 0.02) = 0.190%
HA VAL 38 - HN ASP- 30 7.143% * 0.0717% (0.03 0.02 0.02) = 0.072%
Not enough quality.
Peak unassigned.
Peak 422 (0.87, 8.07, 121.86 ppm):
22 chemical-shift based assignments, quality = 0.281, support = 0.526, residual support = 1.76:
QG1 VAL 114 - HN VAL 114 4.545% * 52.6551% (0.37 0.75 3.08) = 52.655% kept
QG2 THR 10 - HN ASP- 30 4.545% * 14.6991% (0.16 0.49 0.13) = 14.699% kept
QD1 LEU 50 - HN ASP- 30 4.545% * 11.5764% (0.19 0.32 0.93) = 11.576% kept
QD1 ILE 9 - HN ASP- 30 4.545% * 4.5600% (0.07 0.35 0.02) = 4.560% kept
QG2 ILE 9 - HN ASP- 30 4.545% * 2.3202% (0.05 0.24 0.02) = 2.320% kept
QD1 LEU 7 - HN VAL 114 4.545% * 2.0396% (0.54 0.02 0.02) = 2.040% kept
QD1 LEU 50 - HN VAL 114 4.545% * 1.9337% (0.51 0.02 0.02) = 1.934% kept
QG2 THR 10 - HN VAL 114 4.545% * 1.6034% (0.42 0.02 0.02) = 1.603% kept
QD2 LEU 37 - HN VAL 114 4.545% * 1.4041% (0.37 0.02 0.02) = 1.404% kept
QD1 LEU 68 - HN VAL 114 4.545% * 1.2398% (0.33 0.02 0.02) = 1.240% kept
QD1 LEU 7 - HN ASP- 30 4.545% * 0.7691% (0.20 0.02 0.02) = 0.769%
QG2 VAL 38 - HN VAL 114 4.545% * 0.7672% (0.20 0.02 0.02) = 0.767%
QD1 ILE 9 - HN VAL 114 4.545% * 0.6973% (0.18 0.02 0.02) = 0.697%
QG1 VAL 84 - HN VAL 114 4.545% * 0.5683% (0.15 0.02 0.02) = 0.568%
QD2 LEU 37 - HN ASP- 30 4.545% * 0.5295% (0.14 0.02 0.02) = 0.529%
QG1 VAL 114 - HN ASP- 30 4.545% * 0.5295% (0.14 0.02 0.02) = 0.529%
QG2 ILE 9 - HN VAL 114 4.545% * 0.5097% (0.13 0.02 0.02) = 0.510%
QD1 LEU 68 - HN ASP- 30 4.545% * 0.4675% (0.12 0.02 0.02) = 0.468%
QG2 VAL 39 - HN VAL 114 4.545% * 0.4551% (0.12 0.02 0.02) = 0.455%
QG2 VAL 38 - HN ASP- 30 4.545% * 0.2893% (0.08 0.02 0.02) = 0.289%
QG1 VAL 84 - HN ASP- 30 4.545% * 0.2143% (0.06 0.02 0.02) = 0.214%
QG2 VAL 39 - HN ASP- 30 4.545% * 0.1716% (0.05 0.02 0.02) = 0.172%
Peak 424 (4.24, 8.31, 121.80 ppm):
10 chemical-shift based assignments, quality = 0.696, support = 1.89, residual support = 4.33:
O HA GLU- 101 - HN MET 102 10.000% * 98.7756% (0.71 10.0 1.91 4.38) = 98.776% kept
HA MET 26 - HN MET 102 10.000% * 0.7606% (0.57 1.0 0.18 0.02) = 0.761%
HA GLU- 3 - HN MET 102 10.000% * 0.0928% (0.63 1.0 0.02 0.02) = 0.093%
HA GLU- 94 - HN MET 102 10.000% * 0.0829% (0.57 1.0 0.02 0.02) = 0.083%
HA ALA 116 - HN MET 102 10.000% * 0.0829% (0.57 1.0 0.02 0.02) = 0.083%
HB THR 85 - HN MET 102 10.000% * 0.0669% (0.46 1.0 0.02 0.02) = 0.067%
HA LEU 71 - HN MET 102 10.000% * 0.0425% (0.29 1.0 0.02 0.02) = 0.043%
HB THR 2 - HN MET 102 10.000% * 0.0319% (0.22 1.0 0.02 0.02) = 0.032%
HA LYS+ 92 - HN MET 102 10.000% * 0.0319% (0.22 1.0 0.02 0.02) = 0.032%
HA LYS+ 99 - HN MET 102 10.000% * 0.0319% (0.22 1.0 0.02 0.02) = 0.032%
Peak 425 (8.32, 8.31, 121.80 ppm):
1 diagonal assignment:
HN MET 102 - HN MET 102 (0.37) kept
Peak 426 (4.43, 8.31, 121.80 ppm):
8 chemical-shift based assignments, quality = 0.255, support = 1.46, residual support = 1.34:
O HA MET 102 - HN MET 102 12.500% * 80.7974% (0.20 10.0 1.57 1.58) = 80.797% kept
HA SER 103 - HN MET 102 12.500% * 16.7183% (0.57 1.0 1.13 0.40) = 16.718% kept
HA GLN 56 - HN MET 102 12.500% * 1.3374% (0.16 1.0 0.32 0.02) = 1.337% kept
HA TYR 107 - HN MET 102 12.500% * 0.3092% (0.59 1.0 0.02 0.02) = 0.309%
HA TYR 77 - HN MET 102 12.500% * 0.2964% (0.57 1.0 0.02 0.02) = 0.296%
HA SER 113 - HN MET 102 12.500% * 0.2543% (0.49 1.0 0.02 0.02) = 0.254%
HB THR 42 - HN MET 102 12.500% * 0.1947% (0.37 1.0 0.02 0.02) = 0.195%
HA1 GLY 59 - HN MET 102 12.500% * 0.0923% (0.18 1.0 0.02 0.02) = 0.092%
Peak 427 (5.39, 8.54, 121.66 ppm):
2 chemical-shift based assignments, quality = 0.516, support = 6.3, residual support = 65.3:
O HA LYS+ 21 - HN TYR 22 50.000% * 92.6512% (0.54 10.0 6.53 69.36) = 92.651% kept
HA TYR 5 - HN TYR 22 50.000% * 7.3488% (0.25 1.0 3.35 13.58) = 7.349% kept
Peak 428 (0.65, 8.54, 121.66 ppm):
5 chemical-shift based assignments, quality = 0.392, support = 6.33, residual support = 7.32:
QG1 VAL 4 - HN TYR 22 20.000% * 42.1412% (0.39 8.86 8.59) = 42.141% kept
QD1 ILE 48 - HN TYR 22 20.000% * 32.9635% (0.49 5.49 7.91) = 32.963% kept
QB ALA 24 - HN TYR 22 20.000% * 10.1284% (0.21 3.90 1.39) = 10.128% kept
QD1 LEU 31 - HN TYR 22 20.000% * 9.0123% (0.41 1.79 2.70) = 9.012% kept
QG2 THR 10 - HN TYR 22 20.000% * 5.7546% (0.12 3.99 12.23) = 5.755% kept
Peak 429 (1.30, 8.54, 121.66 ppm):
12 chemical-shift based assignments, quality = 0.424, support = 5.15, residual support = 50.8:
HB3 LYS+ 21 - HN TYR 22 8.333% * 37.1080% (0.51 6.37 69.36) = 37.108% kept
QG LYS+ 21 - HN TYR 22 8.333% * 30.6887% (0.41 6.51 69.36) = 30.689% kept
QG2 THR 10 - HN TYR 22 8.333% * 10.1974% (0.22 3.99 12.23) = 10.197% kept
HG2 LYS+ 20 - HN TYR 22 8.333% * 7.5299% (0.19 3.40 27.07) = 7.530% kept
QG LYS+ 92 - HN TYR 22 8.333% * 6.1937% (0.55 0.99 0.13) = 6.194% kept
HG12 ILE 48 - HN TYR 22 8.333% * 6.1309% (0.56 0.96 7.91) = 6.131% kept
HB3 LEU 31 - HN TYR 22 8.333% * 1.0055% (0.32 0.27 2.70) = 1.005% kept
QG LYS+ 99 - HN TYR 22 8.333% * 0.5652% (0.14 0.35 0.02) = 0.565%
HG3 LYS+ 58 - HN TYR 22 8.333% * 0.4734% (0.16 0.26 0.02) = 0.473%
HB3 LYS+ 58 - HN TYR 22 8.333% * 0.0491% (0.21 0.02 0.02) = 0.049%
HG13 ILE 79 - HN TYR 22 8.333% * 0.0324% (0.14 0.02 0.31) = 0.032%
QB ALA 116 - HN TYR 22 8.333% * 0.0257% (0.11 0.02 0.02) = 0.026%
Peak 430 (2.26, 8.54, 121.66 ppm):
6 chemical-shift based assignments, quality = 0.485, support = 6.71, residual support = 148.3:
O HB3 TYR 22 - HN TYR 22 16.667% * 93.1830% (0.49 10.0 7.12 159.07) = 93.183% kept
HG2 GLU- 19 - HN TYR 22 16.667% * 4.6895% (0.32 1.0 1.54 1.66) = 4.689% kept
HB2 GLN 49 - HN TYR 22 16.667% * 1.9641% (0.56 1.0 0.37 0.34) = 1.964% kept
HB VAL 84 - HN TYR 22 16.667% * 0.0992% (0.52 1.0 0.02 0.02) = 0.099%
HG2 MET 46 - HN TYR 22 16.667% * 0.0403% (0.21 1.0 0.02 0.83) = 0.040%
QG GLU- 94 - HN TYR 22 16.667% * 0.0239% (0.13 1.0 0.02 0.02) = 0.024%
Peak 431 (8.87, 8.54, 121.66 ppm):
2 chemical-shift based assignments, quality = 0.375, support = 5.68, residual support = 12.9:
T HN TYR 5 - HN TYR 22 50.000% * 94.5505% (0.37 10.00 5.96 13.58) = 94.550% kept
HN MET 18 - HN TYR 22 50.000% * 5.4495% (0.51 1.00 0.83 0.16) = 5.450% kept
Peak 432 (6.93, 8.54, 121.66 ppm):
3 chemical-shift based assignments, quality = 0.537, support = 6.29, residual support = 114.5:
QD TYR 22 - HN TYR 22 33.333% * 71.7216% (0.57 7.97 159.07) = 71.722% kept
QD TYR 77 - HN TYR 22 33.333% * 16.0066% (0.55 1.84 1.94) = 16.007% kept
HD22 ASN 88 - HN TYR 22 33.333% * 12.2718% (0.34 2.25 1.03) = 12.272% kept
Peak 433 (3.17, 8.54, 121.66 ppm):
1 chemical-shift based assignment, quality = 0.524, support = 7.56, residual support = 159.1:
O HB2 TYR 22 - HN TYR 22 100.000% *100.0000% (0.52 10.0 7.56 159.07) = 100.000% kept
Peak 434 (1.68, 8.54, 121.66 ppm):
6 chemical-shift based assignments, quality = 0.119, support = 3.46, residual support = 12.5:
HB VAL 4 - HN TYR 22 16.667% * 58.8760% (0.13 4.45 8.59) = 58.876% kept
HG LEU 7 - HN TYR 22 16.667% * 28.5954% (0.10 2.75 26.15) = 28.595% kept
QB LYS+ 92 - HN TYR 22 16.667% * 6.9929% (0.10 0.67 0.13) = 6.993% kept
QD LYS+ 99 - HN TYR 22 16.667% * 4.9744% (0.18 0.27 0.02) = 4.974% kept
QD LYS+ 109 - HN TYR 22 16.667% * 0.2966% (0.14 0.02 0.02) = 0.297%
QB LYS+ 118 - HN TYR 22 16.667% * 0.2648% (0.13 0.02 0.02) = 0.265%
Peak 435 (0.86, 8.54, 121.66 ppm):
13 chemical-shift based assignments, quality = 0.469, support = 3.84, residual support = 13.3:
QD1 LEU 7 - HN TYR 22 7.692% * 27.9206% (0.51 5.03 26.15) = 27.921% kept
QG2 THR 10 - HN TYR 22 7.692% * 18.9663% (0.44 3.99 12.23) = 18.966% kept
QD1 LEU 68 - HN TYR 22 7.692% * 18.6435% (0.47 3.61 2.46) = 18.644% kept
QD1 LEU 50 - HN TYR 22 7.692% * 17.9399% (0.57 2.90 7.30) = 17.940% kept
QD1 ILE 9 - HN TYR 22 7.692% * 12.8260% (0.32 3.66 13.20) = 12.826% kept
QD2 LEU 37 - HN TYR 22 7.692% * 1.9148% (0.51 0.34 0.02) = 1.915% kept
QG2 ILE 9 - HN TYR 22 7.692% * 1.2713% (0.25 0.46 13.20) = 1.271% kept
QG2 ILE 79 - HN TYR 22 7.692% * 0.2989% (0.11 0.24 0.31) = 0.299%
QG1 VAL 84 - HN TYR 22 7.692% * 0.0603% (0.28 0.02 0.02) = 0.060%
QG1 VAL 114 - HN TYR 22 7.692% * 0.0555% (0.25 0.02 0.02) = 0.055%
QG2 VAL 39 - HN TYR 22 7.692% * 0.0509% (0.23 0.02 0.02) = 0.051%
QG2 VAL 84 - HN TYR 22 7.692% * 0.0276% (0.13 0.02 0.02) = 0.028%
QG2 VAL 38 - HN TYR 22 7.692% * 0.0245% (0.11 0.02 0.02) = 0.024%
Peak 436 (4.95, 8.54, 121.66 ppm):
3 chemical-shift based assignments, quality = 0.522, support = 5.33, residual support = 4.67:
HA ASP- 6 - HN TYR 22 33.333% * 43.8950% (0.49 6.97 4.14) = 43.895% kept
HA ILE 48 - HN TYR 22 33.333% * 30.7233% (0.56 4.27 7.91) = 30.723% kept
HA GLU- 19 - HN TYR 22 33.333% * 25.3817% (0.52 3.79 1.66) = 25.382% kept
Peak 437 (5.26, 8.54, 121.66 ppm):
2 chemical-shift based assignments, quality = 0.34, support = 8.54, residual support = 154.9:
O HA TYR 22 - HN TYR 22 50.000% * 97.3141% (0.34 10.0 8.74 159.07) = 97.314% kept
HA ALA 81 - HN TYR 22 50.000% * 2.6859% (0.18 1.0 1.08 1.97) = 2.686% kept
Peak 438 (8.54, 8.54, 121.66 ppm):
1 diagonal assignment:
HN TYR 22 - HN TYR 22 (0.52) kept
Peak 439 (1.49, 8.54, 121.66 ppm):
7 chemical-shift based assignments, quality = 0.469, support = 5.35, residual support = 59.3:
HB2 LYS+ 21 - HN TYR 22 14.286% * 83.2892% (0.49 6.26 69.36) = 83.289% kept
HG12 ILE 9 - HN TYR 22 14.286% * 11.2769% (0.37 1.14 13.20) = 11.277% kept
HB3 ARG+ 47 - HN TYR 22 14.286% * 3.6498% (0.47 0.28 0.18) = 3.650% kept
HG12 ILE 79 - HN TYR 22 14.286% * 0.9220% (0.19 0.18 0.31) = 0.922%
QD LYS+ 32 - HN TYR 22 14.286% * 0.2952% (0.13 0.09 0.83) = 0.295%
HB3 LYS+ 58 - HN TYR 22 14.286% * 0.2838% (0.53 0.02 0.02) = 0.284%
QG LYS+ 33 - HN TYR 22 14.286% * 0.2831% (0.52 0.02 1.61) = 0.283%
Peak 441 (4.21, 8.14, 121.54 ppm):
20 chemical-shift based assignments, quality = 0.41, support = 1.37, residual support = 2.37:
O HA LYS+ 99 - HN TYR 100 5.000% * 95.5237% (0.43 10.0 1.39 2.08) = 95.524% kept
HA GLU- 101 - HN TYR 100 5.000% * 2.7072% (0.11 1.0 1.57 14.14) = 2.707% kept
HA LYS+ 99 - HN TYR 107 5.000% * 0.1420% (0.44 1.0 0.02 0.02) = 0.142%
HA LYS+ 92 - HN TYR 107 5.000% * 0.1420% (0.44 1.0 0.02 0.02) = 0.142%
HB THR 2 - HN TYR 107 5.000% * 0.1420% (0.44 1.0 0.02 0.02) = 0.142%
HA LYS+ 92 - HN TYR 100 5.000% * 0.1377% (0.43 1.0 0.02 0.02) = 0.138%
HB THR 2 - HN TYR 100 5.000% * 0.1377% (0.43 1.0 0.02 0.02) = 0.138%
HB THR 85 - HN TYR 107 5.000% * 0.1139% (0.35 1.0 0.02 0.02) = 0.114%
HB THR 85 - HN TYR 100 5.000% * 0.1105% (0.34 1.0 0.02 0.02) = 0.111%
HA THR 2 - HN TYR 107 5.000% * 0.0977% (0.30 1.0 0.02 0.02) = 0.098%
HA THR 2 - HN TYR 100 5.000% * 0.0948% (0.29 1.0 0.02 0.02) = 0.095%
HA ALA 116 - HN TYR 107 5.000% * 0.0920% (0.28 1.0 0.02 0.02) = 0.092%
HA1 GLY 76 - HN TYR 107 5.000% * 0.0920% (0.28 1.0 0.02 0.02) = 0.092%
HA ALA 116 - HN TYR 100 5.000% * 0.0893% (0.28 1.0 0.02 0.02) = 0.089%
HA1 GLY 76 - HN TYR 100 5.000% * 0.0893% (0.28 1.0 0.02 0.02) = 0.089%
HA GLU- 3 - HN TYR 107 5.000% * 0.0749% (0.23 1.0 0.02 0.02) = 0.075%
HA GLU- 3 - HN TYR 100 5.000% * 0.0726% (0.22 1.0 0.02 0.02) = 0.073%
HA THR 85 - HN TYR 107 5.000% * 0.0534% (0.17 1.0 0.02 0.02) = 0.053%
HA THR 85 - HN TYR 100 5.000% * 0.0518% (0.16 1.0 0.02 0.02) = 0.052%
HA GLU- 101 - HN TYR 107 5.000% * 0.0355% (0.11 1.0 0.02 0.02) = 0.035%
Peak 442 (2.87, 8.14, 121.54 ppm):
8 chemical-shift based assignments, quality = 0.382, support = 2.92, residual support = 37.1:
O HB3 TYR 100 - HN TYR 100 12.500% * 99.6097% (0.38 10.0 2.93 37.23) = 99.610% kept
HB2 ASP- 83 - HN TYR 107 12.500% * 0.1083% (0.42 1.0 0.02 0.02) = 0.108%
HB2 ASP- 83 - HN TYR 100 12.500% * 0.1051% (0.40 1.0 0.02 0.02) = 0.105%
HB3 TYR 100 - HN TYR 107 12.500% * 0.1027% (0.39 1.0 0.02 0.02) = 0.103%
HE3 LYS+ 33 - HN TYR 107 12.500% * 0.0200% (0.08 1.0 0.02 0.02) = 0.020%
HE3 LYS+ 33 - HN TYR 100 12.500% * 0.0195% (0.07 1.0 0.02 0.02) = 0.019%
HB2 ASP- 54 - HN TYR 107 12.500% * 0.0177% (0.07 1.0 0.02 0.02) = 0.018%
HB2 ASP- 54 - HN TYR 100 12.500% * 0.0171% (0.07 1.0 0.02 0.02) = 0.017%
Peak 443 (8.48, 8.48, 121.48 ppm):
2 diagonal assignments:
HN GLU- 89 - HN GLU- 89 (0.23) kept
HN ASP- 15 - HN ASP- 15 (0.02) kept
Peak 444 (2.18, 8.48, 121.48 ppm):
22 chemical-shift based assignments, quality = 0.311, support = 1.97, residual support = 2.85:
QG GLU- 89 - HN GLU- 89 4.545% * 32.5346% (0.33 2.42 3.17) = 32.535% kept
HG LEU 68 - HN GLU- 89 4.545% * 31.0765% (0.33 2.31 3.18) = 31.077% kept
HB2 LEU 68 - HN GLU- 89 4.545% * 23.9439% (0.34 1.72 3.18) = 23.944% kept
HB2 GLU- 36 - HN GLU- 89 4.545% * 6.6341% (0.22 0.73 0.98) = 6.634% kept
HB2 MET 26 - HN ASP- 15 4.545% * 1.4847% (0.12 0.31 0.02) = 1.485% kept
HB2 MET 26 - HN GLU- 89 4.545% * 1.1274% (0.33 0.08 0.02) = 1.127% kept
HB2 GLU- 36 - HN ASP- 15 4.545% * 1.1238% (0.08 0.35 0.02) = 1.124% kept
HG3 GLU- 19 - HN GLU- 89 4.545% * 0.2785% (0.34 0.02 0.02) = 0.279%
QG GLU- 101 - HN GLU- 89 4.545% * 0.2767% (0.34 0.02 0.02) = 0.277%
QG GLU- 98 - HN GLU- 89 4.545% * 0.2694% (0.33 0.02 0.02) = 0.269%
HG2 GLU- 3 - HN GLU- 89 4.545% * 0.2577% (0.31 0.02 0.02) = 0.258%
HB ILE 48 - HN GLU- 89 4.545% * 0.1148% (0.14 0.02 0.02) = 0.115%
HG3 GLU- 36 - HN GLU- 89 4.545% * 0.1148% (0.14 0.02 0.98) = 0.115%
HB2 LEU 68 - HN ASP- 15 4.545% * 0.0998% (0.12 0.02 0.02) = 0.100%
HG3 GLU- 19 - HN ASP- 15 4.545% * 0.0998% (0.12 0.02 0.02) = 0.100%
QG GLU- 101 - HN ASP- 15 4.545% * 0.0992% (0.12 0.02 0.02) = 0.099%
QG GLU- 98 - HN ASP- 15 4.545% * 0.0965% (0.12 0.02 0.02) = 0.097%
HG LEU 68 - HN ASP- 15 4.545% * 0.0965% (0.12 0.02 0.02) = 0.097%
QG GLU- 89 - HN ASP- 15 4.545% * 0.0965% (0.12 0.02 0.02) = 0.097%
HG2 GLU- 3 - HN ASP- 15 4.545% * 0.0924% (0.11 0.02 0.02) = 0.092%
HG3 GLU- 36 - HN ASP- 15 4.545% * 0.0411% (0.05 0.02 0.02) = 0.041%
HB ILE 48 - HN ASP- 15 4.545% * 0.0411% (0.05 0.02 0.02) = 0.041%
Peak 445 (1.86, 8.48, 121.48 ppm):
22 chemical-shift based assignments, quality = 0.147, support = 0.974, residual support = 1.72:
O QB GLU- 89 - HN GLU- 89 4.545% * 51.6890% (0.07 10.0 1.10 3.17) = 51.689% kept
HB2 LYS+ 69 - HN GLU- 89 4.545% * 22.0198% (0.23 1.0 1.35 0.23) = 22.020% kept
HB2 LYS+ 58 - HN GLU- 89 4.545% * 8.8751% (0.32 1.0 0.40 0.02) = 8.875% kept
HG3 PRO 17 - HN GLU- 89 4.545% * 7.0025% (0.33 1.0 0.31 0.02) = 7.003% kept
HG3 PRO 17 - HN ASP- 15 4.545% * 6.2704% (0.12 1.0 0.76 0.52) = 6.270% kept
HB2 LEU 50 - HN GLU- 89 4.545% * 1.4743% (0.14 1.0 0.15 0.02) = 1.474% kept
HB VAL 82 - HN GLU- 89 4.545% * 0.4486% (0.32 1.0 0.02 0.02) = 0.449%
QB LYS+ 32 - HN GLU- 89 4.545% * 0.4486% (0.32 1.0 0.02 0.02) = 0.449%
QB GLU- 60 - HN GLU- 89 4.545% * 0.3444% (0.25 1.0 0.02 0.02) = 0.344%
QB GLU- 98 - HN GLU- 89 4.545% * 0.1780% (0.13 1.0 0.02 0.02) = 0.178%
QB LYS+ 32 - HN ASP- 15 4.545% * 0.1608% (0.12 1.0 0.02 0.02) = 0.161%
HB VAL 82 - HN ASP- 15 4.545% * 0.1608% (0.12 1.0 0.02 0.02) = 0.161%
HB2 LYS+ 58 - HN ASP- 15 4.545% * 0.1608% (0.12 1.0 0.02 0.02) = 0.161%
HG2 LYS+ 32 - HN GLU- 89 4.545% * 0.1464% (0.10 1.0 0.02 0.02) = 0.146%
QB GLU- 60 - HN ASP- 15 4.545% * 0.1234% (0.09 1.0 0.02 0.02) = 0.123%
HB VAL 39 - HN GLU- 89 4.545% * 0.1183% (0.08 1.0 0.02 0.02) = 0.118%
HB2 LYS+ 69 - HN ASP- 15 4.545% * 0.1168% (0.08 1.0 0.02 0.02) = 0.117%
HB2 LEU 50 - HN ASP- 15 4.545% * 0.0699% (0.05 1.0 0.02 0.02) = 0.070%
QB GLU- 98 - HN ASP- 15 4.545% * 0.0638% (0.05 1.0 0.02 0.02) = 0.064%
HG2 LYS+ 32 - HN ASP- 15 4.545% * 0.0525% (0.04 1.0 0.02 0.02) = 0.052%
HB VAL 39 - HN ASP- 15 4.545% * 0.0424% (0.03 1.0 0.02 0.02) = 0.042%
QB GLU- 89 - HN ASP- 15 4.545% * 0.0336% (0.02 1.0 0.02 0.02) = 0.034%
Not enough quality.
Peak unassigned.
Peak 446 (4.69, 8.48, 121.48 ppm):
10 chemical-shift based assignments, quality = 0.324, support = 1.83, residual support = 6.96:
O HA ASN 88 - HN GLU- 89 10.000% * 97.0170% (0.33 10.0 1.87 7.18) = 97.017% kept
HA ASP- 52 - HN GLU- 89 10.000% * 1.6535% (0.15 1.0 0.69 0.02) = 1.654% kept
HA SER 27 - HN GLU- 89 10.000% * 1.0290% (0.28 1.0 0.23 0.02) = 1.029% kept
HA ASP- 63 - HN GLU- 89 10.000% * 0.0965% (0.30 1.0 0.02 0.02) = 0.096%
HA MET 18 - HN GLU- 89 10.000% * 0.0609% (0.19 1.0 0.02 0.02) = 0.061%
HA ASN 88 - HN ASP- 15 10.000% * 0.0372% (0.12 1.0 0.02 0.13) = 0.037%
HA ASP- 63 - HN ASP- 15 10.000% * 0.0346% (0.11 1.0 0.02 0.02) = 0.035%
HA SER 27 - HN ASP- 15 10.000% * 0.0322% (0.10 1.0 0.02 0.02) = 0.032%
HA MET 18 - HN ASP- 15 10.000% * 0.0218% (0.07 1.0 0.02 0.02) = 0.022%
HA ASP- 52 - HN ASP- 15 10.000% * 0.0173% (0.05 1.0 0.02 0.02) = 0.017%
Peak 447 (1.98, 8.48, 121.48 ppm):
22 chemical-shift based assignments, quality = 0.174, support = 0.664, residual support = 0.394:
HG3 PRO 23 - HN GLU- 89 4.545% * 27.9290% (0.17 1.03 0.37) = 27.929% kept
HB3 GLU- 36 - HN GLU- 89 4.545% * 20.8785% (0.17 0.77 0.98) = 20.878% kept
HG2 PRO 17 - HN GLU- 89 4.545% * 17.2571% (0.34 0.31 0.02) = 17.257% kept
HG2 PRO 17 - HN ASP- 15 4.545% * 15.2476% (0.12 0.76 0.52) = 15.248% kept
HG3 PRO 23 - HN ASP- 15 4.545% * 5.1679% (0.06 0.53 0.02) = 5.168% kept
HB3 MET 26 - HN ASP- 15 4.545% * 4.4541% (0.09 0.31 0.02) = 4.454% kept
HB3 MET 26 - HN GLU- 89 4.545% * 3.3822% (0.25 0.08 0.02) = 3.382% kept
HB3 GLU- 36 - HN ASP- 15 4.545% * 1.0654% (0.06 0.11 0.02) = 1.065% kept
HB2 LYS+ 33 - HN GLU- 89 4.545% * 0.8082% (0.25 0.02 0.02) = 0.808%
HB2 GLU- 19 - HN GLU- 89 4.545% * 0.6750% (0.21 0.02 0.02) = 0.675%
HB ILE 9 - HN ASP- 15 4.545% * 0.6079% (0.04 0.09 0.02) = 0.608%
QG MET 102 - HN GLU- 89 4.545% * 0.4990% (0.15 0.02 0.02) = 0.499%
HB ILE 9 - HN GLU- 89 4.545% * 0.3796% (0.12 0.02 0.02) = 0.380%
HB2 LYS+ 33 - HN ASP- 15 4.545% * 0.2896% (0.09 0.02 0.02) = 0.290%
HB3 LYS+ 34 - HN GLU- 89 4.545% * 0.2478% (0.08 0.02 0.02) = 0.248%
HB2 MET 46 - HN GLU- 89 4.545% * 0.2478% (0.08 0.02 0.02) = 0.248%
HB2 GLU- 19 - HN ASP- 15 4.545% * 0.2419% (0.07 0.02 0.02) = 0.242%
HG3 MET 46 - HN GLU- 89 4.545% * 0.1949% (0.06 0.02 0.02) = 0.195%
QG MET 102 - HN ASP- 15 4.545% * 0.1788% (0.05 0.02 0.02) = 0.179%
HB3 LYS+ 34 - HN ASP- 15 4.545% * 0.0888% (0.03 0.02 0.02) = 0.089%
HB2 MET 46 - HN ASP- 15 4.545% * 0.0888% (0.03 0.02 0.02) = 0.089%
HG3 MET 46 - HN ASP- 15 4.545% * 0.0699% (0.02 0.02 0.02) = 0.070%
Not enough quality.
Peak unassigned.
Peak 448 (2.78, 8.48, 121.48 ppm):
6 chemical-shift based assignments, quality = 0.326, support = 2.43, residual support = 5.71:
QB ASN 88 - HN GLU- 89 16.667% * 78.6931% (0.34 2.94 7.18) = 78.693% kept
HB2 ASP- 6 - HN GLU- 89 16.667% * 15.8812% (0.34 0.59 0.12) = 15.881% kept
HG2 GLU- 36 - HN GLU- 89 16.667% * 4.9537% (0.15 0.41 0.98) = 4.954% kept
HB2 ASP- 6 - HN ASP- 15 16.667% * 0.1932% (0.12 0.02 0.02) = 0.193%
QB ASN 88 - HN ASP- 15 16.667% * 0.1919% (0.12 0.02 0.13) = 0.192%
HG2 GLU- 36 - HN ASP- 15 16.667% * 0.0868% (0.05 0.02 0.02) = 0.087%
Peak 449 (3.94, 8.48, 121.48 ppm):
14 chemical-shift based assignments, quality = 0.236, support = 0.939, residual support = 0.488:
QA GLY 87 - HN GLU- 89 7.143% * 49.4706% (0.26 1.33 0.43) = 49.471% kept
HD3 PRO 23 - HN GLU- 89 7.143% * 23.8264% (0.22 0.76 0.37) = 23.826% kept
HA GLU- 36 - HN GLU- 89 7.143% * 18.8977% (0.27 0.49 0.98) = 18.898% kept
HD3 PRO 23 - HN ASP- 15 7.143% * 2.2902% (0.08 0.20 0.02) = 2.290% kept
HB3 SER 27 - HN GLU- 89 7.143% * 1.4368% (0.08 0.13 0.02) = 1.437% kept
HA GLU- 36 - HN ASP- 15 7.143% * 1.3069% (0.10 0.09 0.02) = 1.307% kept
QA GLY 86 - HN GLU- 89 7.143% * 0.8974% (0.31 0.02 0.02) = 0.897%
HA2 GLY 76 - HN GLU- 89 7.143% * 0.5896% (0.21 0.02 0.02) = 0.590%
QA GLY 86 - HN ASP- 15 7.143% * 0.3216% (0.11 0.02 0.02) = 0.322%
HA LEU 28 - HN GLU- 89 7.143% * 0.3001% (0.10 0.02 0.02) = 0.300%
QA GLY 87 - HN ASP- 15 7.143% * 0.2663% (0.09 0.02 0.02) = 0.266%
HA2 GLY 76 - HN ASP- 15 7.143% * 0.2113% (0.07 0.02 0.02) = 0.211%
HA LEU 28 - HN ASP- 15 7.143% * 0.1075% (0.04 0.02 0.02) = 0.108%
HB3 SER 27 - HN ASP- 15 7.143% * 0.0776% (0.03 0.02 0.02) = 0.078%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 450 (4.18, 8.48, 121.48 ppm):
24 chemical-shift based assignments, quality = 0.223, support = 2.1, residual support = 3.43:
O HA GLU- 89 - HN GLU- 89 4.167% * 93.8082% (0.23 10.0 2.07 3.17) = 93.808% kept
HB THR 14 - HN ASP- 15 4.167% * 4.8967% (0.07 1.0 3.30 9.25) = 4.897% kept
HA THR 2 - HN ASP- 15 4.167% * 0.3246% (0.07 1.0 0.22 0.02) = 0.325%
HA THR 85 - HN GLU- 89 4.167% * 0.1225% (0.30 1.0 0.02 0.02) = 0.122%
HA LEU 37 - HN GLU- 89 4.167% * 0.0938% (0.23 1.0 0.02 1.03) = 0.094%
HA1 GLY 76 - HN GLU- 89 4.167% * 0.0883% (0.22 1.0 0.02 0.02) = 0.088%
HB THR 14 - HN GLU- 89 4.167% * 0.0828% (0.21 1.0 0.02 0.02) = 0.083%
HA THR 2 - HN GLU- 89 4.167% * 0.0828% (0.21 1.0 0.02 0.02) = 0.083%
HA LYS+ 118 - HN GLU- 89 4.167% * 0.0773% (0.19 1.0 0.02 0.02) = 0.077%
HA GLU- 98 - HN GLU- 89 4.167% * 0.0665% (0.17 1.0 0.02 0.02) = 0.066%
HA VAL 84 - HN GLU- 89 4.167% * 0.0561% (0.14 1.0 0.02 0.02) = 0.056%
HA THR 85 - HN ASP- 15 4.167% * 0.0439% (0.11 1.0 0.02 0.02) = 0.044%
HA GLU- 89 - HN ASP- 15 4.167% * 0.0336% (0.08 1.0 0.02 0.02) = 0.034%
HA LEU 37 - HN ASP- 15 4.167% * 0.0336% (0.08 1.0 0.02 0.02) = 0.034%
HA1 GLY 76 - HN ASP- 15 4.167% * 0.0317% (0.08 1.0 0.02 0.02) = 0.032%
HA LYS+ 118 - HN ASP- 15 4.167% * 0.0277% (0.07 1.0 0.02 0.02) = 0.028%
HA GLU- 98 - HN ASP- 15 4.167% * 0.0238% (0.06 1.0 0.02 0.02) = 0.024%
HB THR 2 - HN GLU- 89 4.167% * 0.0211% (0.05 1.0 0.02 0.02) = 0.021%
HA LYS+ 99 - HN GLU- 89 4.167% * 0.0211% (0.05 1.0 0.02 0.02) = 0.021%
HA LYS+ 92 - HN GLU- 89 4.167% * 0.0211% (0.05 1.0 0.02 0.02) = 0.021%
HA VAL 84 - HN ASP- 15 4.167% * 0.0201% (0.05 1.0 0.02 0.02) = 0.020%
HB THR 2 - HN ASP- 15 4.167% * 0.0076% (0.02 1.0 0.02 0.02) = 0.008%
HA LYS+ 99 - HN ASP- 15 4.167% * 0.0076% (0.02 1.0 0.02 0.02) = 0.008%
HA LYS+ 92 - HN ASP- 15 4.167% * 0.0076% (0.02 1.0 0.02 0.02) = 0.008%
Peak 451 (3.33, 7.61, 121.44 ppm):
4 chemical-shift based assignments, quality = 0.892, support = 5.03, residual support = 48.3:
O QB TYR 77 - HN TYR 77 25.000% * 66.8279% (0.92 10.0 4.81 48.14) = 66.828% kept
HD2 ARG+ 74 - HN TYR 77 25.000% * 17.4267% (0.87 1.0 5.55 48.60) = 17.427% kept
HA ARG+ 74 - HN TYR 77 25.000% * 15.7182% (0.80 1.0 5.42 48.60) = 15.718% kept
HB2 HIS 80 - HN TYR 77 25.000% * 0.0272% (0.37 1.0 0.02 0.02) = 0.027%
Peak 452 (9.25, 7.61, 121.44 ppm):
3 chemical-shift based assignments, quality = 0.991, support = 3.91, residual support = 12.6:
T HN GLY 76 - HN TYR 77 33.333% * 50.1025% (1.00 10.00 5.35 22.99) = 50.102% kept
T HN ASP- 6 - HN TYR 77 33.333% * 49.6591% (0.99 10.00 2.47 2.16) = 49.659% kept
HN HIS 80 - HN TYR 77 33.333% * 0.2385% (0.87 1.00 0.11 0.02) = 0.238%
Peak 453 (7.60, 7.61, 121.44 ppm):
1 diagonal assignment:
HN TYR 77 - HN TYR 77 (0.99) kept
Peak 454 (4.45, 7.61, 121.44 ppm):
5 chemical-shift based assignments, quality = 0.885, support = 4.2, residual support = 44.1:
O HA TYR 77 - HN TYR 77 20.000% * 91.6377% (0.89 10.0 4.45 48.14) = 91.638% kept
HA MET 102 - HN TYR 77 20.000% * 6.8189% (0.89 1.0 1.49 0.02) = 6.819% kept
HA ASP- 44 - HN TYR 77 20.000% * 1.5004% (0.25 1.0 1.18 1.32) = 1.500% kept
HA TYR 107 - HN TYR 77 20.000% * 0.0227% (0.22 1.0 0.02 0.02) = 0.023%
HA SER 103 - HN TYR 77 20.000% * 0.0202% (0.20 1.0 0.02 0.02) = 0.020%
Peak 455 (6.93, 7.61, 121.44 ppm):
3 chemical-shift based assignments, quality = 0.925, support = 4.21, residual support = 33.4:
QD TYR 77 - HN TYR 77 33.333% * 68.4110% (1.00 5.35 48.14) = 68.411% kept
QD TYR 22 - HN TYR 77 33.333% * 18.4165% (0.98 1.47 1.94) = 18.416% kept
HD22 ASN 88 - HN TYR 77 33.333% * 13.1726% (0.49 2.11 1.15) = 13.173% kept
Peak 456 (3.92, 7.61, 121.44 ppm):
8 chemical-shift based assignments, quality = 0.983, support = 3.49, residual support = 21.7:
O HA2 GLY 76 - HN TYR 77 12.500% * 94.3453% (1.00 10.0 3.64 22.99) = 94.345% kept
HD3 PRO 23 - HN TYR 77 12.500% * 4.0918% (0.99 1.0 0.87 0.44) = 4.092% kept
HA GLU- 36 - HN TYR 77 12.500% * 1.3504% (0.22 1.0 1.28 0.60) = 1.350% kept
QA GLY 86 - HN TYR 77 12.500% * 0.0757% (0.80 1.0 0.02 0.02) = 0.076%
HB3 SER 27 - HN TYR 77 12.500% * 0.0757% (0.80 1.0 0.02 0.02) = 0.076%
HA VAL 38 - HN TYR 77 12.500% * 0.0236% (0.25 1.0 0.02 0.02) = 0.024%
QA GLY 87 - HN TYR 77 12.500% * 0.0187% (0.20 1.0 0.02 0.02) = 0.019%
HA LYS+ 33 - HN TYR 77 12.500% * 0.0187% (0.20 1.0 0.02 0.02) = 0.019%
Peak 457 (0.80, 7.61, 121.44 ppm):
4 chemical-shift based assignments, quality = 0.794, support = 5.14, residual support = 14.4:
QD2 LEU 7 - HN TYR 77 25.000% * 60.3878% (0.87 7.00 21.45) = 60.388% kept
QG2 THR 10 - HN TYR 77 25.000% * 18.2464% (0.59 3.11 6.32) = 18.246% kept
QD2 LEU 61 - HN TYR 77 25.000% * 13.9335% (0.69 2.04 1.94) = 13.934% kept
QD2 LEU 28 - HN TYR 77 25.000% * 7.4323% (0.92 0.81 0.13) = 7.432% kept
Peak 458 (4.34, 7.61, 121.44 ppm):
9 chemical-shift based assignments, quality = 0.757, support = 2.99, residual support = 5.08:
HA ASP- 75 - HN TYR 77 11.111% * 82.4900% (0.72 3.58 6.15) = 82.490% kept
HA LYS+ 66 - HN TYR 77 11.111% * 9.8573% (1.00 0.31 0.02) = 9.857% kept
HA LYS+ 69 - HN TYR 77 11.111% * 3.2347% (1.00 0.10 0.02) = 3.235% kept
HA ASN 29 - HN TYR 77 11.111% * 2.9785% (0.98 0.10 0.02) = 2.978% kept
HA ALA 65 - HN TYR 77 11.111% * 0.4365% (0.69 0.02 0.02) = 0.437%
HA SER 95 - HN TYR 77 11.111% * 0.3343% (0.52 0.02 0.02) = 0.334%
HA ASP- 55 - HN TYR 77 11.111% * 0.3093% (0.49 0.02 0.02) = 0.309%
HB2 SER 67 - HN TYR 77 11.111% * 0.2612% (0.41 0.02 0.02) = 0.261%
HA VAL 82 - HN TYR 77 11.111% * 0.0980% (0.15 0.02 0.02) = 0.098%
Peak 459 (8.80, 7.61, 121.44 ppm):
2 chemical-shift based assignments, quality = 0.944, support = 4.21, residual support = 29.9:
T HN ARG+ 78 - HN TYR 77 50.000% * 99.9815% (0.94 10.00 4.21 29.94) = 99.981% kept
HN THR 62 - HN TYR 77 50.000% * 0.0185% (0.17 1.00 0.02 0.13) = 0.019%
Peak 460 (4.21, 7.61, 121.44 ppm):
10 chemical-shift based assignments, quality = 0.688, support = 3.53, residual support = 22.2:
O HA1 GLY 76 - HN TYR 77 10.000% * 96.6046% (0.69 10.0 3.64 22.99) = 96.605% kept
HA LYS+ 99 - HN TYR 77 10.000% * 2.6642% (0.99 1.0 0.38 0.02) = 2.664% kept
HA LYS+ 92 - HN TYR 77 10.000% * 0.1394% (0.99 1.0 0.02 0.02) = 0.139%
HB THR 2 - HN TYR 77 10.000% * 0.1394% (0.99 1.0 0.02 0.02) = 0.139%
HB THR 85 - HN TYR 77 10.000% * 0.1075% (0.76 1.0 0.02 0.02) = 0.107%
HA THR 2 - HN TYR 77 10.000% * 0.1021% (0.72 1.0 0.02 0.02) = 0.102%
HA ALA 116 - HN TYR 77 10.000% * 0.0853% (0.61 1.0 0.02 0.02) = 0.085%
HA GLU- 3 - HN TYR 77 10.000% * 0.0685% (0.49 1.0 0.02 0.02) = 0.068%
HA THR 85 - HN TYR 77 10.000% * 0.0578% (0.41 1.0 0.02 0.02) = 0.058%
HA GLU- 101 - HN TYR 77 10.000% * 0.0313% (0.22 1.0 0.02 0.02) = 0.031%
Peak 461 (5.15, 7.61, 121.44 ppm):
2 chemical-shift based assignments, quality = 0.94, support = 4.24, residual support = 19.9:
HA LEU 7 - HN TYR 77 50.000% * 85.0733% (0.98 4.78 21.45) = 85.073% kept
HA PHE 51 - HN TYR 77 50.000% * 14.9267% (0.72 1.13 11.40) = 14.927% kept
Peak 462 (1.29, 7.61, 121.44 ppm):
12 chemical-shift based assignments, quality = 0.582, support = 2.05, residual support = 6.06:
QG2 THR 10 - HN TYR 77 8.333% * 26.4730% (0.43 3.11 6.32) = 26.473% kept
HG LEU 50 - HN TYR 77 8.333% * 22.6336% (0.31 3.75 13.38) = 22.634% kept
HG13 ILE 79 - HN TYR 77 8.333% * 17.8963% (0.83 1.10 0.85) = 17.896% kept
HB3 LEU 31 - HN TYR 77 8.333% * 9.9893% (1.00 0.51 0.14) = 9.989% kept
QG LYS+ 21 - HN TYR 77 8.333% * 9.8269% (0.96 0.52 0.23) = 9.827% kept
HB3 LYS+ 58 - HN TYR 77 8.333% * 6.1390% (0.30 1.04 19.11) = 6.139% kept
QG LYS+ 99 - HN TYR 77 8.333% * 3.9683% (0.83 0.24 0.02) = 3.968% kept
HG LEU 31 - HN TYR 77 8.333% * 1.5012% (0.17 0.44 0.14) = 1.501% kept
HB3 LYS+ 21 - HN TYR 77 8.333% * 0.7209% (0.31 0.12 0.23) = 0.721%
QB ALA 116 - HN TYR 77 8.333% * 0.2989% (0.76 0.02 0.02) = 0.299%
QG LYS+ 92 - HN TYR 77 8.333% * 0.2840% (0.72 0.02 0.02) = 0.284%
HG12 ILE 48 - HN TYR 77 8.333% * 0.2686% (0.69 0.02 2.12) = 0.269%
Peak 465 (6.82, 7.61, 121.44 ppm):
1 chemical-shift based assignment, quality = 0.249, support = 4.01, residual support = 48.1:
QE TYR 77 - HN TYR 77 100.000% *100.0000% (0.25 4.01 48.14) = 100.000% kept
Peak 466 (2.64, 8.35, 121.42 ppm):
6 chemical-shift based assignments, quality = 0.344, support = 2.09, residual support = 3.83:
O QB ASP- 105 - HN ASP- 105 16.667% * 98.2751% (0.35 10.0 2.12 3.89) = 98.275% kept
HB3 ASP- 70 - HN ASP- 105 16.667% * 1.4434% (0.28 1.0 0.36 0.02) = 1.443% kept
HE3 LYS+ 32 - HN ASP- 105 16.667% * 0.0877% (0.31 1.0 0.02 0.02) = 0.088%
QB MET 102 - HN ASP- 105 16.667% * 0.0837% (0.29 1.0 0.02 0.02) = 0.084%
QB ASP- 112 - HN ASP- 105 16.667% * 0.0796% (0.28 1.0 0.02 0.02) = 0.080%
HB2 ASP- 75 - HN ASP- 105 16.667% * 0.0305% (0.11 1.0 0.02 0.02) = 0.030%
Peak 467 (4.59, 8.35, 121.42 ppm):
4 chemical-shift based assignments, quality = 0.364, support = 1.93, residual support = 3.89:
O HA ASP- 105 - HN ASP- 105 25.000% * 99.8224% (0.36 10.0 1.93 3.89) = 99.822% kept
HA ASP- 112 - HN ASP- 105 25.000% * 0.1033% (0.36 1.0 0.02 0.02) = 0.103%
HA TRP 117 - HN ASP- 105 25.000% * 0.0574% (0.20 1.0 0.02 0.02) = 0.057%
HA THR 42 - HN ASP- 105 25.000% * 0.0168% (0.06 1.0 0.02 0.02) = 0.017%
Peak 468 (8.35, 8.35, 121.42 ppm):
1 diagonal assignment:
HN ASP- 105 - HN ASP- 105 (0.38) kept
Peak 469 (4.77, 8.35, 121.42 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 470 (3.85, 8.35, 121.42 ppm):
11 chemical-shift based assignments, quality = 0.286, support = 0.136, residual support = 0.02:
QB SER 103 - HN ASP- 105 9.091% * 63.5748% (0.32 0.20 0.02) = 63.575% kept
HD2 PRO 17 - HN ASP- 105 9.091% * 6.7472% (0.35 0.02 0.02) = 6.747% kept
HA1 GLY 64 - HN ASP- 105 9.091% * 4.8669% (0.25 0.02 0.02) = 4.867% kept
QB SER 95 - HN ASP- 105 9.091% * 4.8669% (0.25 0.02 0.02) = 4.867% kept
HB THR 41 - HN ASP- 105 9.091% * 4.8669% (0.25 0.02 0.02) = 4.867% kept
HA VAL 39 - HN ASP- 105 9.091% * 4.2594% (0.22 0.02 0.02) = 4.259% kept
HA1 GLY 108 - HN ASP- 105 9.091% * 2.8236% (0.14 0.02 0.02) = 2.824% kept
QB SER 113 - HN ASP- 105 9.091% * 2.3221% (0.12 0.02 0.02) = 2.322% kept
HB3 SER 67 - HN ASP- 105 9.091% * 2.3221% (0.12 0.02 0.02) = 2.322% kept
HB3 SER 45 - HN ASP- 105 9.091% * 1.6750% (0.09 0.02 0.02) = 1.675% kept
HA LEU 68 - HN ASP- 105 9.091% * 1.6750% (0.09 0.02 0.02) = 1.675% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 471 (8.95, 8.96, 121.13 ppm):
1 diagonal assignment:
HN SER 27 - HN SER 27 (0.63) kept
Peak 472 (4.25, 8.96, 121.13 ppm):
9 chemical-shift based assignments, quality = 0.668, support = 5.91, residual support = 82.6:
O HA MET 26 - HN SER 27 11.111% * 97.5580% (0.68 10.0 6.03 84.65) = 97.558% kept
HA LEU 35 - HN SER 27 11.111% * 2.0647% (0.21 1.0 1.36 0.91) = 2.065% kept
HA GLU- 94 - HN SER 27 11.111% * 0.0976% (0.68 1.0 0.02 0.02) = 0.098%
HA LEU 71 - HN SER 27 11.111% * 0.0854% (0.60 1.0 0.02 0.02) = 0.085%
HA GLU- 101 - HN SER 27 11.111% * 0.0752% (0.52 1.0 0.02 0.02) = 0.075%
HA GLU- 3 - HN SER 27 11.111% * 0.0441% (0.31 1.0 0.02 0.02) = 0.044%
HA ALA 116 - HN SER 27 11.111% * 0.0336% (0.23 1.0 0.02 0.02) = 0.034%
HB THR 85 - HN SER 27 11.111% * 0.0219% (0.15 1.0 0.02 0.02) = 0.022%
HB THR 62 - HN SER 27 11.111% * 0.0195% (0.14 1.0 0.02 0.02) = 0.019%
Peak 473 (2.93, 8.96, 121.13 ppm):
11 chemical-shift based assignments, quality = 0.392, support = 4.45, residual support = 47.8:
HG2 MET 26 - HN SER 27 9.091% * 55.8209% (0.31 7.29 84.65) = 55.821% kept
HE3 LYS+ 58 - HN SER 27 9.091% * 16.1758% (0.62 1.06 0.38) = 16.176% kept
HB2 ASP- 30 - HN SER 27 9.091% * 11.4818% (0.39 1.19 4.48) = 11.482% kept
HB2 PHE 51 - HN SER 27 9.091% * 8.1277% (0.47 0.69 0.02) = 8.128% kept
HB3 PHE 16 - HN SER 27 9.091% * 4.3811% (0.47 0.37 0.33) = 4.381% kept
HE2 LYS+ 33 - HN SER 27 9.091% * 2.7125% (0.62 0.18 0.02) = 2.712% kept
HB2 ASP- 55 - HN SER 27 9.091% * 0.5871% (0.23 0.10 0.02) = 0.587%
HB3 TYR 107 - HN SER 27 9.091% * 0.2210% (0.44 0.02 0.02) = 0.221%
HB2 ASP- 70 - HN SER 27 9.091% * 0.1934% (0.39 0.02 0.02) = 0.193%
HB2 ASP- 63 - HN SER 27 9.091% * 0.1934% (0.39 0.02 0.02) = 0.193%
HD3 ARG+ 74 - HN SER 27 9.091% * 0.1054% (0.21 0.02 0.02) = 0.105%
Peak 474 (3.91, 8.96, 121.13 ppm):
6 chemical-shift based assignments, quality = 0.644, support = 6.6, residual support = 40.3:
O HB3 SER 27 - HN SER 27 16.667% * 82.5048% (0.68 10.0 7.65 48.87) = 82.505% kept
HD3 PRO 23 - HN SER 27 16.667% * 6.4980% (0.55 1.0 1.95 0.11) = 6.498% kept
HA2 GLY 76 - HN SER 27 16.667% * 4.4353% (0.57 1.0 1.28 0.02) = 4.435% kept
HA LYS+ 33 - HN SER 27 16.667% * 3.7086% (0.31 1.0 1.99 0.02) = 3.709% kept
HA VAL 38 - HN SER 27 16.667% * 2.8127% (0.36 1.0 1.28 0.02) = 2.813% kept
QA GLY 86 - HN SER 27 16.667% * 0.0405% (0.33 1.0 0.02 0.02) = 0.041%
Peak 475 (2.45, 8.96, 121.13 ppm):
5 chemical-shift based assignments, quality = 0.152, support = 5.08, residual support = 63.7:
HG3 MET 26 - HN SER 27 20.000% * 75.2150% (0.11 6.60 84.65) = 75.215% kept
HB3 ASP- 54 - HN SER 27 20.000% * 18.4032% (0.31 0.56 0.02) = 18.403% kept
QB ASP- 15 - HN SER 27 20.000% * 4.1607% (0.17 0.23 0.02) = 4.161% kept
HB3 ASP- 83 - HN SER 27 20.000% * 1.3250% (0.62 0.02 0.02) = 1.325% kept
HB3 ASP- 90 - HN SER 27 20.000% * 0.8961% (0.42 0.02 0.02) = 0.896%
Peak 476 (4.39, 8.96, 121.13 ppm):
9 chemical-shift based assignments, quality = 0.5, support = 0.895, residual support = 1.8:
HA LYS+ 58 - HN SER 27 11.111% * 32.8458% (0.57 0.94 0.38) = 32.846% kept
HA ASP- 30 - HN SER 27 11.111% * 31.0641% (0.68 0.75 4.48) = 31.064% kept
HA VAL 4 - HN SER 27 11.111% * 24.7530% (0.33 1.22 1.15) = 24.753% kept
HB2 SER 67 - HN SER 27 11.111% * 5.3133% (0.11 0.82 0.02) = 5.313% kept
HA1 GLY 59 - HN SER 27 11.111% * 3.8545% (0.31 0.21 0.02) = 3.854% kept
HA ASP- 70 - HN SER 27 11.111% * 0.8066% (0.66 0.02 0.02) = 0.807%
HA ARG+ 110 - HN SER 27 11.111% * 0.7906% (0.65 0.02 0.02) = 0.791%
HA GLN 56 - HN SER 27 11.111% * 0.4068% (0.33 0.02 0.02) = 0.407%
HB THR 42 - HN SER 27 11.111% * 0.1654% (0.14 0.02 0.02) = 0.165%
Peak 477 (2.19, 8.96, 121.13 ppm):
12 chemical-shift based assignments, quality = 0.616, support = 4.88, residual support = 60.1:
HB2 MET 26 - HN SER 27 8.333% * 70.9258% (0.68 6.55 84.65) = 70.926% kept
HG LEU 68 - HN SER 27 8.333% * 8.7975% (0.68 0.81 0.02) = 8.797% kept
HB2 GLU- 36 - HN SER 27 8.333% * 5.1295% (0.28 1.14 0.02) = 5.130% kept
HG2 PRO 23 - HN SER 27 8.333% * 4.1486% (0.17 1.52 0.11) = 4.149% kept
HG2 GLU- 3 - HN SER 27 8.333% * 2.8491% (0.69 0.26 0.02) = 2.849% kept
HB2 LEU 68 - HN SER 27 8.333% * 2.7473% (0.65 0.27 0.02) = 2.747% kept
HG3 GLU- 36 - HN SER 27 8.333% * 2.5955% (0.44 0.37 0.02) = 2.595% kept
HB ILE 48 - HN SER 27 8.333% * 2.0196% (0.15 0.83 0.13) = 2.020% kept
QG GLU- 89 - HN SER 27 8.333% * 0.2164% (0.68 0.02 0.02) = 0.216%
HG3 GLU- 19 - HN SER 27 8.333% * 0.2065% (0.65 0.02 0.02) = 0.207%
QG GLU- 101 - HN SER 27 8.333% * 0.1894% (0.60 0.02 0.02) = 0.189%
QG GLU- 98 - HN SER 27 8.333% * 0.1748% (0.55 0.02 0.02) = 0.175%
Peak 478 (5.20, 8.96, 121.13 ppm):
1 chemical-shift based assignment, quality = 0.136, support = 0.435, residual support = 0.666:
HA LEU 50 - HN SER 27 100.000% *100.0000% (0.14 0.43 0.67) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 479 (4.68, 8.96, 121.13 ppm):
7 chemical-shift based assignments, quality = 0.679, support = 6.13, residual support = 48.7:
O HA SER 27 - HN SER 27 14.286% * 99.7364% (0.68 10.0 6.15 48.87) = 99.736% kept
HA MET 18 - HN SER 27 14.286% * 0.0952% (0.65 1.0 0.02 0.02) = 0.095%
HA ASN 88 - HN SER 27 14.286% * 0.0610% (0.42 1.0 0.02 0.79) = 0.061%
HA ASP- 63 - HN SER 27 14.286% * 0.0490% (0.33 1.0 0.02 0.02) = 0.049%
HA SER 67 - HN SER 27 14.286% * 0.0224% (0.15 1.0 0.02 0.02) = 0.022%
HA LEU 61 - HN SER 27 14.286% * 0.0224% (0.15 1.0 0.02 0.02) = 0.022%
HA ASP- 52 - HN SER 27 14.286% * 0.0136% (0.09 1.0 0.02 0.02) = 0.014%
Peak 480 (2.00, 8.96, 121.13 ppm):
13 chemical-shift based assignments, quality = 0.637, support = 5.66, residual support = 72.4:
HB3 MET 26 - HN SER 27 7.692% * 85.4726% (0.66 6.55 84.65) = 85.473% kept
HB ILE 9 - HN SER 27 7.692% * 5.8592% (0.63 0.47 0.27) = 5.859% kept
HB3 LYS+ 34 - HN SER 27 7.692% * 4.9818% (0.55 0.46 0.02) = 4.982% kept
HG2 PRO 17 - HN SER 27 7.692% * 1.7286% (0.39 0.23 0.02) = 1.729% kept
HB2 LYS+ 33 - HN SER 27 7.692% * 0.8804% (0.12 0.37 0.02) = 0.880%
HB2 GLU- 19 - HN SER 27 7.692% * 0.2697% (0.68 0.02 0.02) = 0.270%
QG MET 102 - HN SER 27 7.692% * 0.2650% (0.67 0.02 0.25) = 0.265%
HG3 MET 46 - HN SER 27 7.692% * 0.1963% (0.50 0.02 0.02) = 0.196%
HG3 GLU- 60 - HN SER 27 7.692% * 0.1422% (0.36 0.02 0.02) = 0.142%
QB LYS+ 99 - HN SER 27 7.692% * 0.0602% (0.15 0.02 0.02) = 0.060%
HB ILE 79 - HN SER 27 7.692% * 0.0602% (0.15 0.02 0.02) = 0.060%
HB VAL 114 - HN SER 27 7.692% * 0.0473% (0.12 0.02 0.02) = 0.047%
QB MET 18 - HN SER 27 7.692% * 0.0366% (0.09 0.02 0.02) = 0.037%
Peak 481 (8.07, 8.96, 121.13 ppm):
7 chemical-shift based assignments, quality = 0.65, support = 1.76, residual support = 4.27:
T HN ASP- 30 - HN SER 27 14.286% * 94.2022% (0.66 10.00 1.81 4.48) = 94.202% kept
HN LEU 35 - HN SER 27 14.286% * 4.7085% (0.55 1.00 1.09 0.91) = 4.708% kept
HN ASP- 54 - HN SER 27 14.286% * 0.5951% (0.47 1.00 0.16 0.02) = 0.595%
HN LEU 71 - HN SER 27 14.286% * 0.3073% (0.14 1.00 0.29 0.02) = 0.307%
HN PHE 91 - HN SER 27 14.286% * 0.0934% (0.60 1.00 0.02 0.02) = 0.093%
HN VAL 114 - HN SER 27 14.286% * 0.0696% (0.44 1.00 0.02 0.02) = 0.070%
HN LYS+ 92 - HN SER 27 14.286% * 0.0240% (0.15 1.00 0.02 0.02) = 0.024%
Peak 482 (7.41, 8.96, 121.13 ppm):
4 chemical-shift based assignments, quality = 0.635, support = 6.54, residual support = 79.1:
HN MET 26 - HN SER 27 25.000% * 93.4601% (0.66 6.93 84.65) = 93.460% kept
HE21 GLN 49 - HN SER 27 25.000% * 3.3753% (0.39 0.43 0.02) = 3.375% kept
HN LYS+ 66 - HN SER 27 25.000% * 2.9728% (0.09 1.57 0.64) = 2.973% kept
HZ2 TRP 117 - HN SER 27 25.000% * 0.1919% (0.47 0.02 0.02) = 0.192%
Peak 483 (9.10, 8.96, 121.13 ppm):
1 chemical-shift based assignment, quality = 0.573, support = 0.0809, residual support = 0.125:
T HN ILE 48 - HN SER 27 100.000% *100.0000% (0.57 10.00 0.08 0.13) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 484 (1.84, 8.96, 121.13 ppm):
9 chemical-shift based assignments, quality = 0.512, support = 1.64, residual support = 0.595:
HG2 LYS+ 32 - HN SER 27 11.111% * 22.3142% (0.66 1.80 0.47) = 22.314% kept
HB2 LEU 50 - HN SER 27 11.111% * 19.7541% (0.68 1.54 0.67) = 19.754% kept
HG LEU 35 - HN SER 27 11.111% * 16.0299% (0.42 2.06 0.91) = 16.030% kept
HB2 LEU 35 - HN SER 27 11.111% * 14.7641% (0.42 1.89 0.91) = 14.764% kept
QB LYS+ 32 - HN SER 27 11.111% * 12.7642% (0.44 1.54 0.47) = 12.764% kept
HG3 PRO 17 - HN SER 27 11.111% * 6.1639% (0.42 0.79 0.02) = 6.164% kept
HB2 LYS+ 58 - HN SER 27 11.111% * 4.4810% (0.19 1.25 0.38) = 4.481% kept
HB3 MET 46 - HN SER 27 11.111% * 3.5624% (0.28 0.67 0.02) = 3.562% kept
HB VAL 82 - HN SER 27 11.111% * 0.1662% (0.44 0.02 0.02) = 0.166%
Peak 485 (8.31, 8.96, 121.13 ppm):
6 chemical-shift based assignments, quality = 0.474, support = 4.58, residual support = 29.0:
T HN LEU 28 - HN SER 27 16.667% * 85.5588% (0.47 10.00 5.20 33.81) = 85.559% kept
HN MET 102 - HN SER 27 16.667% * 6.0675% (0.63 1.00 1.06 0.25) = 6.067% kept
HN VAL 39 - HN SER 27 16.667% * 3.6622% (0.52 1.00 0.77 0.28) = 3.662% kept
HN GLN 56 - HN SER 27 16.667% * 2.7367% (0.36 1.00 0.84 0.02) = 2.737% kept
HN ASP- 55 - HN SER 27 16.667% * 1.5641% (0.17 1.00 1.01 0.02) = 1.564% kept
HN SER 103 - HN SER 27 16.667% * 0.4109% (0.23 1.00 0.19 0.02) = 0.411%
Peak 486 (8.86, 8.86, 121.01 ppm):
1 diagonal assignment:
HN MET 18 - HN MET 18 (0.90) kept
Peak 487 (2.02, 8.86, 121.01 ppm):
14 chemical-shift based assignments, quality = 0.751, support = 3.36, residual support = 26.9:
O QB MET 18 - HN MET 18 7.143% * 80.2892% (0.82 10.0 3.52 30.09) = 80.289% kept
HB ILE 9 - HN MET 18 7.143% * 8.8794% (0.48 1.0 3.77 13.95) = 8.879% kept
HB2 GLU- 19 - HN MET 18 7.143% * 4.5075% (0.25 1.0 3.62 33.04) = 4.508% kept
HB ILE 79 - HN MET 18 7.143% * 3.5927% (0.89 1.0 0.82 0.15) = 3.593% kept
HG3 MET 46 - HN MET 18 7.143% * 1.4429% (0.70 1.0 0.42 0.13) = 1.443% kept
HB3 LYS+ 34 - HN MET 18 7.143% * 0.8053% (0.62 1.0 0.26 0.02) = 0.805%
QB LYS+ 99 - HN MET 18 7.143% * 0.0878% (0.89 1.0 0.02 0.02) = 0.088%
HB VAL 114 - HN MET 18 7.143% * 0.0847% (0.86 1.0 0.02 0.02) = 0.085%
HG3 GLU- 60 - HN MET 18 7.143% * 0.0826% (0.84 1.0 0.02 0.02) = 0.083%
HB VAL 97 - HN MET 18 7.143% * 0.0684% (0.70 1.0 0.02 0.02) = 0.068%
QG MET 96 - HN MET 18 7.143% * 0.0615% (0.62 1.0 0.02 0.02) = 0.061%
HG3 GLN 49 - HN MET 18 7.143% * 0.0436% (0.44 1.0 0.02 0.02) = 0.044%
QG MET 102 - HN MET 18 7.143% * 0.0368% (0.37 1.0 0.02 0.02) = 0.037%
HB3 MET 26 - HN MET 18 7.143% * 0.0177% (0.18 1.0 0.02 0.02) = 0.018%
Peak 488 (4.65, 8.86, 121.01 ppm):
6 chemical-shift based assignments, quality = 0.506, support = 3.68, residual support = 16.1:
O HA PRO 17 - HN MET 18 16.667% * 64.3871% (0.59 10.0 3.87 10.59) = 64.387% kept
O HA MET 18 - HN MET 18 16.667% * 30.7200% (0.28 10.0 3.72 30.09) = 30.720% kept
HA ARG+ 47 - HN MET 18 16.667% * 4.6471% (0.88 1.0 0.97 0.02) = 4.647% kept
HA SER 67 - HN MET 18 16.667% * 0.0987% (0.90 1.0 0.02 0.02) = 0.099%
HA LEU 61 - HN MET 18 16.667% * 0.0987% (0.90 1.0 0.02 0.02) = 0.099%
HA ASP- 15 - HN MET 18 16.667% * 0.0484% (0.44 1.0 0.02 0.02) = 0.048%
Peak 489 (2.57, 8.86, 121.01 ppm):
6 chemical-shift based assignments, quality = 0.63, support = 3.28, residual support = 25.7:
QG MET 18 - HN MET 18 16.667% * 84.9443% (0.70 3.61 30.09) = 84.944% kept
HB3 TYR 5 - HN MET 18 16.667% * 14.1151% (0.28 1.49 0.86) = 14.115% kept
HB3 ASP- 44 - HN MET 18 16.667% * 0.4706% (0.70 0.02 0.02) = 0.471%
HB2 ASP- 90 - HN MET 18 16.667% * 0.2531% (0.37 0.02 0.02) = 0.253%
HB3 ASP- 93 - HN MET 18 16.667% * 0.1219% (0.18 0.02 0.02) = 0.122%
HB3 HIS 80 - HN MET 18 16.667% * 0.0950% (0.14 0.02 0.02) = 0.095%
Peak 490 (1.82, 8.86, 121.01 ppm):
6 chemical-shift based assignments, quality = 0.772, support = 1.11, residual support = 0.549:
HG LEU 35 - HN MET 18 16.667% * 40.4074% (0.82 1.51 0.76) = 40.407% kept
HB2 LEU 35 - HN MET 18 16.667% * 27.0022% (0.82 1.01 0.76) = 27.002% kept
HB3 MET 46 - HN MET 18 16.667% * 18.2716% (0.90 0.62 0.13) = 18.272% kept
HG2 LYS+ 32 - HN MET 18 16.667% * 12.4721% (0.44 0.86 0.11) = 12.472% kept
QB GLU- 3 - HN MET 18 16.667% * 1.6235% (0.16 0.31 0.02) = 1.623% kept
HB2 LEU 50 - HN MET 18 16.667% * 0.2233% (0.34 0.02 0.02) = 0.223%
Peak 491 (1.03, 8.86, 121.01 ppm):
7 chemical-shift based assignments, quality = 0.873, support = 6.48, residual support = 25.2:
QG2 THR 10 - HN MET 18 14.286% * 92.2121% (0.91 7.00 27.29) = 92.212% kept
QG2 THR 62 - HN MET 18 14.286% * 3.3486% (0.66 0.35 0.02) = 3.349% kept
QG2 THR 106 - HN MET 18 14.286% * 2.1689% (0.41 0.37 0.02) = 2.169% kept
QG1 VAL 43 - HN MET 18 14.286% * 1.1311% (0.18 0.43 0.02) = 1.131% kept
QG1 VAL 38 - HN MET 18 14.286% * 1.0468% (0.25 0.29 0.02) = 1.047% kept
QD2 LEU 71 - HN MET 18 14.286% * 0.0462% (0.16 0.02 0.02) = 0.046%
HB3 LEU 50 - HN MET 18 14.286% * 0.0462% (0.16 0.02 0.02) = 0.046%
Peak 492 (5.02, 8.86, 121.01 ppm):
2 chemical-shift based assignments, quality = 0.734, support = 3.01, residual support = 3.85:
HA PHE 16 - HN MET 18 50.000% * 90.5520% (0.79 3.19 4.24) = 90.552% kept
HA GLU- 8 - HN MET 18 50.000% * 9.4480% (0.20 1.30 0.11) = 9.448% kept
Peak 493 (9.12, 8.86, 121.01 ppm):
2 chemical-shift based assignments, quality = 0.602, support = 2.83, residual support = 7.73:
T HN ILE 9 - HN MET 18 50.000% * 51.5137% (0.52 10.00 4.19 13.95) = 51.514% kept
T HN ILE 48 - HN MET 18 50.000% * 48.4863% (0.70 10.00 1.39 1.13) = 48.486% kept
Peak 494 (0.85, 8.86, 121.01 ppm):
12 chemical-shift based assignments, quality = 0.759, support = 4.76, residual support = 19.6:
QG2 THR 10 - HN MET 18 8.333% * 46.0610% (0.66 7.00 27.29) = 46.061% kept
QG2 ILE 9 - HN MET 18 8.333% * 30.9151% (0.88 3.54 13.95) = 30.915% kept
QD1 ILE 9 - HN MET 18 8.333% * 19.2828% (0.91 2.14 13.95) = 19.283% kept
QD1 LEU 7 - HN MET 18 8.333% * 2.5951% (0.31 0.84 0.02) = 2.595% kept
QG1 VAL 84 - HN MET 18 8.333% * 0.1772% (0.89 0.02 0.02) = 0.177%
QG2 VAL 39 - HN MET 18 8.333% * 0.1710% (0.86 0.02 0.02) = 0.171%
QD1 LEU 68 - HN MET 18 8.333% * 0.1669% (0.84 0.02 0.02) = 0.167%
QD2 LEU 37 - HN MET 18 8.333% * 0.1568% (0.79 0.02 0.02) = 0.157%
QG2 VAL 84 - HN MET 18 8.333% * 0.1381% (0.70 0.02 0.02) = 0.138%
QG2 ILE 79 - HN MET 18 8.333% * 0.1313% (0.66 0.02 0.15) = 0.131%
QD1 LEU 50 - HN MET 18 8.333% * 0.1023% (0.52 0.02 0.02) = 0.102%
HG LEU 71 - HN MET 18 8.333% * 0.1023% (0.52 0.02 0.02) = 0.102%
Peak 495 (4.83, 8.86, 121.01 ppm):
5 chemical-shift based assignments, quality = 0.606, support = 1.75, residual support = 21.2:
HA THR 10 - HN MET 18 20.000% * 77.5918% (0.62 2.16 27.29) = 77.592% kept
HA ASN 12 - HN MET 18 20.000% * 9.8730% (0.91 0.19 0.02) = 9.873% kept
HA ILE 79 - HN MET 18 20.000% * 6.2318% (0.31 0.35 0.15) = 6.232% kept
HA GLN 49 - HN MET 18 20.000% * 6.0962% (0.20 0.52 0.02) = 6.096% kept
HA ASP- 54 - HN MET 18 20.000% * 0.2073% (0.18 0.02 0.02) = 0.207%
Peak 498 (1.49, 8.86, 121.01 ppm):
7 chemical-shift based assignments, quality = 0.679, support = 1.56, residual support = 7.8:
HG12 ILE 9 - HN MET 18 14.286% * 55.3497% (0.66 2.32 13.95) = 55.350% kept
HB2 LYS+ 21 - HN MET 18 14.286% * 23.4109% (0.73 0.89 0.28) = 23.411% kept
HB3 ARG+ 47 - HN MET 18 14.286% * 13.0132% (0.82 0.44 0.02) = 13.013% kept
QG LYS+ 33 - HN MET 18 14.286% * 2.7254% (0.88 0.09 0.02) = 2.725% kept
QD LYS+ 32 - HN MET 18 14.286% * 2.4829% (0.25 0.27 0.11) = 2.483% kept
HG12 ILE 79 - HN MET 18 14.286% * 2.4138% (0.25 0.26 0.15) = 2.414% kept
HB3 LYS+ 58 - HN MET 18 14.286% * 0.6041% (0.84 0.02 0.02) = 0.604%
Peak 499 (2.30, 8.86, 121.01 ppm):
1 chemical-shift based assignment, quality = 0.892, support = 0.621, residual support = 0.621:
HG2 GLN 56 - HN MET 18 100.000% *100.0000% (0.89 0.62 0.62) = 100.000% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 500 (2.48, 8.25, 120.77 ppm):
5 chemical-shift based assignments, quality = 0.794, support = 3.04, residual support = 25.1:
O HB3 ASP- 90 - HN ASP- 90 20.000% * 99.7497% (0.80 10.0 3.05 25.19) = 99.750% kept
HB3 ASP- 54 - HN ASP- 90 20.000% * 0.1090% (0.87 1.0 0.02 0.02) = 0.109%
QB ASP- 15 - HN ASP- 90 20.000% * 0.1090% (0.87 1.0 0.02 0.02) = 0.109%
HB3 ASP- 83 - HN ASP- 90 20.000% * 0.0172% (0.14 1.0 0.02 0.02) = 0.017%
HB3 ASP- 63 - HN ASP- 90 20.000% * 0.0151% (0.12 1.0 0.02 0.02) = 0.015%
Peak 501 (8.25, 8.25, 120.77 ppm):
1 diagonal assignment:
HN ASP- 90 - HN ASP- 90 (0.89) kept
Peak 503 (4.50, 8.25, 120.77 ppm):
10 chemical-shift based assignments, quality = 0.846, support = 3.42, residual support = 24.9:
O HA ASP- 90 - HN ASP- 90 10.000% * 98.7721% (0.86 10.0 3.47 25.19) = 98.772% kept
HA PRO 23 - HN ASP- 90 10.000% * 0.6775% (0.18 1.0 0.67 0.02) = 0.678%
HA THR 14 - HN ASP- 90 10.000% * 0.1021% (0.89 1.0 0.02 0.02) = 0.102%
HA MET 96 - HN ASP- 90 10.000% * 0.0945% (0.82 1.0 0.02 0.02) = 0.094%
HA THR 62 - HN ASP- 90 10.000% * 0.0888% (0.77 1.0 0.02 0.02) = 0.089%
HA ASP- 93 - HN ASP- 90 10.000% * 0.0855% (0.74 1.0 0.02 0.02) = 0.085%
HB THR 11 - HN ASP- 90 10.000% * 0.0703% (0.61 1.0 0.02 0.02) = 0.070%
HA ALA 13 - HN ASP- 90 10.000% * 0.0579% (0.50 1.0 0.02 0.02) = 0.058%
HA THR 41 - HN ASP- 90 10.000% * 0.0285% (0.25 1.0 0.02 0.02) = 0.028%
HA ASP- 44 - HN ASP- 90 10.000% * 0.0228% (0.20 1.0 0.02 0.48) = 0.023%
Peak 504 (4.19, 8.25, 120.77 ppm):
12 chemical-shift based assignments, quality = 0.394, support = 2.48, residual support = 6.92:
O HA GLU- 89 - HN ASP- 90 8.333% * 94.4771% (0.40 10.0 2.58 7.32) = 94.477% kept
HA LEU 37 - HN ASP- 90 8.333% * 4.5022% (0.40 1.0 0.95 0.02) = 4.502% kept
HA THR 85 - HN ASP- 90 8.333% * 0.2103% (0.89 1.0 0.02 0.02) = 0.210%
HA1 GLY 76 - HN ASP- 90 8.333% * 0.1828% (0.77 1.0 0.02 0.02) = 0.183%
HA THR 2 - HN ASP- 90 8.333% * 0.1760% (0.74 1.0 0.02 0.02) = 0.176%
HB THR 14 - HN ASP- 90 8.333% * 0.0791% (0.33 1.0 0.02 0.02) = 0.079%
HA LYS+ 118 - HN ASP- 90 8.333% * 0.0719% (0.30 1.0 0.02 0.02) = 0.072%
HA LYS+ 99 - HN ASP- 90 8.333% * 0.0650% (0.27 1.0 0.02 0.02) = 0.065%
HA LYS+ 92 - HN ASP- 90 8.333% * 0.0650% (0.27 1.0 0.02 0.11) = 0.065%
HB THR 2 - HN ASP- 90 8.333% * 0.0650% (0.27 1.0 0.02 0.02) = 0.065%
HA GLU- 98 - HN ASP- 90 8.333% * 0.0586% (0.25 1.0 0.02 0.02) = 0.059%
HA VAL 84 - HN ASP- 90 8.333% * 0.0469% (0.20 1.0 0.02 0.02) = 0.047%
Peak 505 (4.73, 8.25, 120.77 ppm):
2 chemical-shift based assignments, quality = 0.455, support = 0.152, residual support = 0.15:
HA ASP- 52 - HN ASP- 90 50.000% * 96.3867% (0.47 0.16 0.15) = 96.387% kept
HA ASP- 63 - HN ASP- 90 50.000% * 3.6133% (0.14 0.02 0.02) = 3.613% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 507 (8.49, 8.25, 120.77 ppm):
4 chemical-shift based assignments, quality = 0.355, support = 2.66, residual support = 6.17:
T HN GLU- 89 - HN ASP- 90 25.000% * 83.1969% (0.27 10.00 3.05 7.32) = 83.197% kept
HN LEU 68 - HN ASP- 90 25.000% * 10.5799% (0.82 1.00 0.85 0.56) = 10.580% kept
HN ASN 12 - HN ASP- 90 25.000% * 5.9681% (0.68 1.00 0.58 0.31) = 5.968% kept
HN GLU- 60 - HN ASP- 90 25.000% * 0.2550% (0.84 1.00 0.02 0.02) = 0.255%
Peak 508 (2.18, 8.25, 120.77 ppm):
11 chemical-shift based assignments, quality = 0.698, support = 2.3, residual support = 3.39:
HB2 GLU- 36 - HN ASP- 90 9.091% * 32.2183% (0.80 2.77 3.22) = 32.218% kept
QG GLU- 89 - HN ASP- 90 9.091% * 27.2078% (0.68 2.75 7.32) = 27.208% kept
HB2 LEU 68 - HN ASP- 90 9.091% * 19.1164% (0.77 1.70 0.56) = 19.116% kept
HG LEU 68 - HN ASP- 90 9.091% * 14.8993% (0.68 1.50 0.56) = 14.899% kept
HG3 GLU- 36 - HN ASP- 90 9.091% * 5.2805% (0.18 2.06 3.22) = 5.280% kept
QG GLU- 98 - HN ASP- 90 9.091% * 0.2540% (0.87 0.02 0.02) = 0.254%
QG GLU- 101 - HN ASP- 90 9.091% * 0.2451% (0.84 0.02 0.02) = 0.245%
HG3 GLU- 19 - HN ASP- 90 9.091% * 0.2247% (0.77 0.02 0.02) = 0.225%
HB2 MET 26 - HN ASP- 90 9.091% * 0.1980% (0.68 0.02 0.02) = 0.198%
HG2 GLU- 3 - HN ASP- 90 9.091% * 0.1780% (0.61 0.02 0.02) = 0.178%
HB ILE 48 - HN ASP- 90 9.091% * 0.1780% (0.61 0.02 0.02) = 0.178%
Peak 509 (7.20, 8.25, 120.77 ppm):
2 chemical-shift based assignments, quality = 0.363, support = 2.62, residual support = 11.5:
QD PHE 91 - HN ASP- 90 50.000% * 93.7609% (0.33 2.79 12.26) = 93.761% kept
HD1 TRP 117 - HN ASP- 90 50.000% * 6.2391% (0.82 0.08 0.02) = 6.239% kept
Peak 510 (2.02, 7.84, 121.02 ppm):
14 chemical-shift based assignments, quality = 0.46, support = 2.67, residual support = 23.0:
O HB VAL 97 - HN VAL 97 7.143% * 85.5443% (0.46 10.0 2.92 26.77) = 85.544% kept
QB LYS+ 99 - HN VAL 97 7.143% * 6.5427% (0.66 1.0 1.07 0.27) = 6.543% kept
QG MET 96 - HN VAL 97 7.143% * 6.0494% (0.40 1.0 1.62 1.34) = 6.049% kept
QG MET 102 - HN VAL 97 7.143% * 0.9491% (0.37 1.0 0.27 0.02) = 0.949%
HG3 GLU- 60 - HN VAL 97 7.143% * 0.1296% (0.70 1.0 0.02 0.02) = 0.130%
HB ILE 79 - HN VAL 97 7.143% * 0.1221% (0.66 1.0 0.02 0.02) = 0.122%
HB VAL 114 - HN VAL 97 7.143% * 0.1147% (0.62 1.0 0.02 0.02) = 0.115%
HG3 MET 46 - HN VAL 97 7.143% * 0.1147% (0.62 1.0 0.02 0.02) = 0.115%
QB MET 18 - HN VAL 97 7.143% * 0.1059% (0.57 1.0 0.02 0.02) = 0.106%
HB3 LYS+ 34 - HN VAL 97 7.143% * 0.1059% (0.57 1.0 0.02 0.02) = 0.106%
HB ILE 9 - HN VAL 97 7.143% * 0.0855% (0.46 1.0 0.02 0.02) = 0.086%
HG3 GLN 49 - HN VAL 97 7.143% * 0.0496% (0.27 1.0 0.02 0.02) = 0.050%
HB2 GLU- 19 - HN VAL 97 7.143% * 0.0496% (0.27 1.0 0.02 0.02) = 0.050%
HB3 MET 26 - HN VAL 97 7.143% * 0.0368% (0.20 1.0 0.02 0.02) = 0.037%
Peak 511 (0.89, 7.84, 121.02 ppm):
8 chemical-shift based assignments, quality = 0.385, support = 1.78, residual support = 12.2:
QG1 VAL 97 - HN VAL 97 12.500% * 44.3124% (0.27 2.73 26.77) = 44.312% kept
QG2 VAL 38 - HN VAL 97 12.500% * 28.2220% (0.71 0.65 0.71) = 28.222% kept
QG1 VAL 39 - HN VAL 97 12.500% * 25.1196% (0.27 1.55 0.70) = 25.120% kept
QG1 VAL 114 - HN VAL 97 12.500% * 0.7500% (0.62 0.02 0.02) = 0.750%
QG2 THR 10 - HN VAL 97 12.500% * 0.7236% (0.59 0.02 0.02) = 0.724%
QD1 LEU 7 - HN VAL 97 12.500% * 0.3554% (0.29 0.02 0.02) = 0.355%
QG1 VAL 73 - HN VAL 97 12.500% * 0.3245% (0.27 0.02 0.02) = 0.324%
QD1 LEU 50 - HN VAL 97 12.500% * 0.1925% (0.16 0.02 0.02) = 0.192%
Peak 512 (7.85, 7.84, 121.02 ppm):
1 diagonal assignment:
HN VAL 97 - HN VAL 97 (0.70) kept
Peak 513 (4.46, 7.84, 121.02 ppm):
5 chemical-shift based assignments, quality = 0.332, support = 0.171, residual support = 0.41:
HA TYR 77 - HN VAL 97 20.000% * 65.4413% (0.24 0.25 0.62) = 65.441% kept
HA MET 102 - HN VAL 97 20.000% * 13.2971% (0.62 0.02 0.02) = 13.297% kept
HA ASP- 44 - HN VAL 97 20.000% * 12.2748% (0.57 0.02 0.02) = 12.275% kept
HA ALA 13 - HN VAL 97 20.000% * 6.3021% (0.29 0.02 0.02) = 6.302% kept
HA THR 62 - HN VAL 97 20.000% * 2.6846% (0.12 0.02 0.02) = 2.685% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 515 (8.40, 7.84, 121.02 ppm):
7 chemical-shift based assignments, quality = 0.688, support = 2.68, residual support = 13.4:
T HN GLU- 98 - HN VAL 97 14.286% * 92.3298% (0.70 10.00 2.82 14.51) = 92.330% kept
HN ARG+ 110 - HN VAL 97 14.286% * 5.3111% (0.67 1.00 1.21 0.58) = 5.311% kept
HN SER 95 - HN VAL 97 14.286% * 1.4882% (0.22 1.00 1.04 0.02) = 1.488% kept
HN VAL 4 - HN VAL 97 14.286% * 0.7759% (0.27 1.00 0.44 0.02) = 0.776%
HN LEU 50 - HN VAL 97 14.286% * 0.0565% (0.43 1.00 0.02 0.02) = 0.057%
HN ALA 13 - HN VAL 97 14.286% * 0.0259% (0.20 1.00 0.02 0.02) = 0.026%
HN ASP- 104 - HN VAL 97 14.286% * 0.0126% (0.10 1.00 0.02 0.02) = 0.013%
Peak 516 (4.00, 7.84, 121.02 ppm):
3 chemical-shift based assignments, quality = 0.684, support = 2.99, residual support = 26.7:
O HA VAL 97 - HN VAL 97 33.333% * 99.8306% (0.68 10.0 3.00 26.77) = 99.831% kept
HA1 GLY 53 - HN VAL 97 33.333% * 0.1025% (0.70 1.0 0.02 0.02) = 0.103%
HA VAL 114 - HN VAL 97 33.333% * 0.0669% (0.46 1.0 0.02 0.02) = 0.067%
Peak 519 (4.36, 7.84, 121.02 ppm):
10 chemical-shift based assignments, quality = 0.393, support = 0.519, residual support = 0.463:
HA ARG+ 110 - HN VAL 97 10.000% * 79.5665% (0.37 0.65 0.58) = 79.566% kept
HA VAL 4 - HN VAL 97 10.000% * 4.5103% (0.68 0.02 0.02) = 4.510% kept
HB2 SER 67 - HN VAL 97 10.000% * 4.1914% (0.64 0.02 0.02) = 4.191% kept
HA LYS+ 58 - HN VAL 97 10.000% * 3.2103% (0.49 0.02 0.02) = 3.210% kept
HA ALA 65 - HN VAL 97 10.000% * 3.0233% (0.46 0.02 0.02) = 3.023% kept
HA ASN 29 - HN VAL 97 10.000% * 1.2994% (0.20 0.02 0.02) = 1.299% kept
HA ASP- 30 - HN VAL 97 10.000% * 1.2994% (0.20 0.02 0.02) = 1.299% kept
HA ASP- 70 - HN VAL 97 10.000% * 1.0405% (0.16 0.02 0.02) = 1.040% kept
HA LYS+ 66 - HN VAL 97 10.000% * 1.0405% (0.16 0.02 0.02) = 1.040% kept
HA LYS+ 69 - HN VAL 97 10.000% * 0.8185% (0.12 0.02 0.02) = 0.818%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 520 (8.17, 7.84, 121.02 ppm):
10 chemical-shift based assignments, quality = 0.611, support = 1.11, residual support = 0.808:
HN MET 96 - HN VAL 97 10.000% * 52.6280% (0.62 1.43 1.34) = 52.628% kept
HN LYS+ 99 - HN VAL 97 10.000% * 36.5023% (0.66 0.93 0.27) = 36.502% kept
HN GLY 108 - HN VAL 97 10.000% * 7.3021% (0.66 0.19 0.02) = 7.302% kept
HN TYR 107 - HN VAL 97 10.000% * 0.6803% (0.57 0.02 0.02) = 0.680%
HN SER 113 - HN VAL 97 10.000% * 0.5496% (0.46 0.02 0.02) = 0.550%
HN GLY 87 - HN VAL 97 10.000% * 0.5153% (0.43 0.02 0.02) = 0.515%
HN GLY 86 - HN VAL 97 10.000% * 0.4810% (0.40 0.02 0.02) = 0.481%
HN GLY 64 - HN VAL 97 10.000% * 0.4810% (0.40 0.02 0.02) = 0.481%
HN LEU 31 - HN VAL 97 10.000% * 0.4470% (0.37 0.02 0.02) = 0.447%
HN ALA 116 - HN VAL 97 10.000% * 0.4135% (0.35 0.02 0.02) = 0.414%
Peak 522 (4.75, 7.84, 121.02 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 523 (4.29, 7.84, 121.02 ppm):
8 chemical-shift based assignments, quality = 0.547, support = 0.459, residual support = 0.183:
HA LYS+ 109 - HN VAL 97 12.500% * 54.4723% (0.67 0.52 0.32) = 54.472% kept
HA THR 111 - HN VAL 97 12.500% * 24.4222% (0.57 0.28 0.02) = 24.422% kept
HA SER 95 - HN VAL 97 12.500% * 15.3974% (0.14 0.70 0.02) = 15.397% kept
HB2 SER 27 - HN VAL 97 12.500% * 2.1952% (0.70 0.02 0.02) = 2.195% kept
HA VAL 82 - HN VAL 97 12.500% * 1.3433% (0.43 0.02 0.02) = 1.343% kept
HB THR 62 - HN VAL 97 12.500% * 0.9930% (0.32 0.02 0.02) = 0.993%
HA LEU 35 - HN VAL 97 12.500% * 0.6836% (0.22 0.02 0.02) = 0.684%
HA ASP- 55 - HN VAL 97 12.500% * 0.4931% (0.16 0.02 0.02) = 0.493%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 526 (8.00, 8.00, 120.83 ppm):
1 diagonal assignment:
HN LYS+ 109 - HN LYS+ 109 (0.37) kept
Peak 527 (4.78, 8.00, 120.83 ppm):
1 chemical-shift based assignment, quality = 0.0739, support = 0.11, residual support = 0.11:
HA GLN 49 - HN LYS+ 109 100.000% *100.0000% (0.07 0.11 0.11) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 528 (1.36, 8.00, 120.83 ppm):
11 chemical-shift based assignments, quality = 0.393, support = 1.33, residual support = 2.57:
QG LYS+ 109 - HN LYS+ 109 9.091% * 73.7667% (0.43 1.68 3.48) = 73.767% kept
HG LEU 28 - HN LYS+ 109 9.091% * 17.4397% (0.37 0.47 0.02) = 17.440% kept
HB3 LEU 28 - HN LYS+ 109 9.091% * 4.7326% (0.27 0.17 0.02) = 4.733% kept
HB3 LEU 7 - HN LYS+ 109 9.091% * 0.9759% (0.48 0.02 0.02) = 0.976%
HG3 ARG+ 47 - HN LYS+ 109 9.091% * 0.8771% (0.43 0.02 0.02) = 0.877%
HB3 LYS+ 58 - HN LYS+ 109 9.091% * 0.6948% (0.34 0.02 0.02) = 0.695%
HB2 LYS+ 20 - HN LYS+ 109 9.091% * 0.5537% (0.27 0.02 0.02) = 0.554%
QG LYS+ 119 - HN LYS+ 109 9.091% * 0.2719% (0.13 0.02 0.02) = 0.272%
QG2 THR 10 - HN LYS+ 109 9.091% * 0.2520% (0.12 0.02 0.02) = 0.252%
QG LYS+ 120 - HN LYS+ 109 9.091% * 0.2177% (0.11 0.02 0.02) = 0.218%
HB3 LEU 35 - HN LYS+ 109 9.091% * 0.2177% (0.11 0.02 0.02) = 0.218%
Peak 529 (4.27, 8.00, 120.83 ppm):
8 chemical-shift based assignments, quality = 0.29, support = 2.12, residual support = 3.41:
O HA LYS+ 109 - HN LYS+ 109 12.500% * 97.8035% (0.29 10.0 2.17 3.48) = 97.803% kept
HA THR 111 - HN LYS+ 109 12.500% * 1.6876% (0.38 1.0 0.26 0.02) = 1.688% kept
HB THR 62 - HN LYS+ 109 12.500% * 0.1609% (0.48 1.0 0.02 0.02) = 0.161%
HA LEU 35 - HN LYS+ 109 12.500% * 0.1581% (0.47 1.0 0.02 0.02) = 0.158%
HA LEU 71 - HN LYS+ 109 12.500% * 0.0785% (0.23 1.0 0.02 0.02) = 0.078%
HB2 SER 27 - HN LYS+ 109 12.500% * 0.0550% (0.16 1.0 0.02 0.02) = 0.055%
HA MET 26 - HN LYS+ 109 12.500% * 0.0282% (0.08 1.0 0.02 0.02) = 0.028%
HA GLU- 94 - HN LYS+ 109 12.500% * 0.0282% (0.08 1.0 0.02 0.02) = 0.028%
Peak 530 (8.40, 8.00, 120.83 ppm):
6 chemical-shift based assignments, quality = 0.379, support = 1.5, residual support = 2.62:
T HN ARG+ 110 - HN LYS+ 109 16.667% * 72.0493% (0.47 10.00 1.41 2.67) = 72.049% kept
T HN VAL 4 - HN LYS+ 109 16.667% * 26.1794% (0.13 10.00 1.82 2.66) = 26.179% kept
HN ALA 13 - HN LYS+ 109 16.667% * 1.1231% (0.18 1.00 0.58 0.02) = 1.123% kept
T HN LEU 50 - HN LYS+ 109 16.667% * 0.5027% (0.23 10.00 0.02 0.02) = 0.503%
HN GLU- 98 - HN LYS+ 109 16.667% * 0.1030% (0.48 1.00 0.02 0.02) = 0.103%
HN SER 95 - HN LYS+ 109 16.667% * 0.0425% (0.20 1.00 0.02 0.02) = 0.042%
Peak 531 (3.00, 8.07, 120.60 ppm):
18 chemical-shift based assignments, quality = 0.257, support = 2.96, residual support = 41.5:
O HB3 PHE 91 - HN PHE 91 5.556% * 65.4658% (0.15 10.0 3.95 63.21) = 65.466% kept
HB2 ASP- 52 - HN ASP- 54 5.556% * 17.5751% (0.51 1.0 1.60 0.45) = 17.575% kept
HE2 LYS+ 32 - HN PHE 91 5.556% * 7.0689% (0.34 1.0 0.95 1.18) = 7.069% kept
HD3 ARG+ 47 - HN ASP- 54 5.556% * 4.4501% (0.57 1.0 0.36 0.02) = 4.450% kept
HB2 ASP- 52 - HN LEU 71 5.556% * 1.5253% (0.21 1.0 0.33 0.02) = 1.525% kept
HD3 ARG+ 47 - HN PHE 91 5.556% * 1.4242% (0.59 1.0 0.11 0.12) = 1.424% kept
HB2 TYR 100 - HN PHE 91 5.556% * 1.3227% (0.56 1.0 0.11 0.23) = 1.323% kept
HB2 TYR 100 - HN ASP- 54 5.556% * 0.2337% (0.54 1.0 0.02 0.02) = 0.234%
HB2 ASP- 52 - HN PHE 91 5.556% * 0.2277% (0.53 1.0 0.02 0.02) = 0.228%
HE2 LYS+ 32 - HN ASP- 54 5.556% * 0.1433% (0.33 1.0 0.02 0.02) = 0.143%
HD3 ARG+ 47 - HN LEU 71 5.556% * 0.1039% (0.24 1.0 0.02 7.38) = 0.104%
HB2 TYR 100 - HN LEU 71 5.556% * 0.0978% (0.23 1.0 0.02 0.02) = 0.098%
HE2 LYS+ 58 - HN PHE 91 5.556% * 0.0896% (0.21 1.0 0.02 1.10) = 0.090%
HE2 LYS+ 58 - HN ASP- 54 5.556% * 0.0864% (0.20 1.0 0.02 0.02) = 0.086%
HB3 PHE 91 - HN ASP- 54 5.556% * 0.0631% (0.15 1.0 0.02 0.02) = 0.063%
HE2 LYS+ 32 - HN LEU 71 5.556% * 0.0600% (0.14 1.0 0.02 0.12) = 0.060%
HE2 LYS+ 58 - HN LEU 71 5.556% * 0.0361% (0.08 1.0 0.02 2.65) = 0.036%
HB3 PHE 91 - HN LEU 71 5.556% * 0.0264% (0.06 1.0 0.02 0.02) = 0.026%
Peak 532 (4.51, 8.07, 120.60 ppm):
36 chemical-shift based assignments, quality = 0.344, support = 3.36, residual support = 23.2:
O HA ASP- 90 - HN PHE 91 2.778% * 76.2733% (0.42 10.0 3.20 12.26) = 76.273% kept
O HA PHE 91 - HN PHE 91 2.778% * 21.9744% (0.12 10.0 4.20 63.21) = 21.974% kept
HA ASP- 93 - HN PHE 91 2.778% * 0.1110% (0.61 1.0 0.02 0.02) = 0.111%
HA MET 96 - HN PHE 91 2.778% * 0.1088% (0.59 1.0 0.02 0.02) = 0.109%
HB THR 11 - HN PHE 91 2.778% * 0.1072% (0.59 1.0 0.02 0.02) = 0.107%
HA ASP- 93 - HN ASP- 54 2.778% * 0.1071% (0.58 1.0 0.02 0.02) = 0.107%
HA MET 96 - HN ASP- 54 2.778% * 0.1050% (0.57 1.0 0.02 0.02) = 0.105%
HB THR 11 - HN ASP- 54 2.778% * 0.1033% (0.56 1.0 0.02 0.02) = 0.103%
HA THR 14 - HN PHE 91 2.778% * 0.0963% (0.53 1.0 0.02 0.02) = 0.096%
HA THR 14 - HN ASP- 54 2.778% * 0.0929% (0.51 1.0 0.02 0.02) = 0.093%
HA ASP- 90 - HN ASP- 54 2.778% * 0.0736% (0.40 1.0 0.02 0.02) = 0.074%
HA THR 41 - HN PHE 91 2.778% * 0.0673% (0.37 1.0 0.02 0.02) = 0.067%
HA THR 41 - HN ASP- 54 2.778% * 0.0649% (0.35 1.0 0.02 0.02) = 0.065%
HA THR 62 - HN PHE 91 2.778% * 0.0584% (0.32 1.0 0.02 0.02) = 0.058%
HA THR 62 - HN ASP- 54 2.778% * 0.0563% (0.31 1.0 0.02 0.02) = 0.056%
HA PRO 23 - HN PHE 91 2.778% * 0.0540% (0.30 1.0 0.02 0.02) = 0.054%
HA PRO 23 - HN ASP- 54 2.778% * 0.0521% (0.28 1.0 0.02 0.02) = 0.052%
HA ASP- 93 - HN LEU 71 2.778% * 0.0448% (0.24 1.0 0.02 0.02) = 0.045%
HA MET 96 - HN LEU 71 2.778% * 0.0439% (0.24 1.0 0.02 0.02) = 0.044%
HB THR 11 - HN LEU 71 2.778% * 0.0432% (0.24 1.0 0.02 0.02) = 0.043%
HA THR 14 - HN LEU 71 2.778% * 0.0389% (0.21 1.0 0.02 0.02) = 0.039%
HA ASP- 90 - HN LEU 71 2.778% * 0.0308% (0.17 1.0 0.02 0.02) = 0.031%
HA ALA 13 - HN PHE 91 2.778% * 0.0277% (0.15 1.0 0.02 0.02) = 0.028%
HA LYS+ 20 - HN PHE 91 2.778% * 0.0277% (0.15 1.0 0.02 0.02) = 0.028%
HA THR 41 - HN LEU 71 2.778% * 0.0272% (0.15 1.0 0.02 8.25) = 0.027%
HA ALA 13 - HN ASP- 54 2.778% * 0.0267% (0.15 1.0 0.02 0.02) = 0.027%
HA LYS+ 20 - HN ASP- 54 2.778% * 0.0267% (0.15 1.0 0.02 0.02) = 0.027%
HA SER 45 - HN PHE 91 2.778% * 0.0247% (0.13 1.0 0.02 0.02) = 0.025%
HA SER 45 - HN ASP- 54 2.778% * 0.0238% (0.13 1.0 0.02 0.02) = 0.024%
HA THR 62 - HN LEU 71 2.778% * 0.0236% (0.13 1.0 0.02 3.82) = 0.024%
HA PRO 23 - HN LEU 71 2.778% * 0.0218% (0.12 1.0 0.02 0.02) = 0.022%
HA PHE 91 - HN ASP- 54 2.778% * 0.0212% (0.12 1.0 0.02 0.02) = 0.021%
HA ALA 13 - HN LEU 71 2.778% * 0.0112% (0.06 1.0 0.02 0.02) = 0.011%
HA LYS+ 20 - HN LEU 71 2.778% * 0.0112% (0.06 1.0 0.02 0.02) = 0.011%
HA SER 45 - HN LEU 71 2.778% * 0.0100% (0.05 1.0 0.02 0.02) = 0.010%
HA PHE 91 - HN LEU 71 2.778% * 0.0089% (0.05 1.0 0.02 0.02) = 0.009%
Peak 533 (8.06, 8.07, 120.60 ppm):
3 diagonal assignments:
HN PHE 91 - HN PHE 91 (0.57) kept
HN ASP- 54 - HN ASP- 54 (0.33) kept
HN LEU 71 - HN LEU 71 (0.03) kept
Peak 534 (2.48, 8.07, 120.60 ppm):
15 chemical-shift based assignments, quality = 0.408, support = 3.69, residual support = 24.9:
O HB3 ASP- 54 - HN ASP- 54 6.667% * 85.0014% (0.42 10.0 3.80 27.51) = 85.001% kept
HB3 ASP- 90 - HN PHE 91 6.667% * 12.5737% (0.34 1.0 3.66 12.26) = 12.574% kept
HB3 ASP- 90 - HN ASP- 54 6.667% * 1.1156% (0.33 1.0 0.34 0.02) = 1.116% kept
HB3 ASP- 54 - HN LEU 71 6.667% * 0.7315% (0.18 1.0 0.41 4.80) = 0.731%
QB ASP- 15 - HN PHE 91 6.667% * 0.1121% (0.56 1.0 0.02 0.02) = 0.112%
QB ASP- 15 - HN ASP- 54 6.667% * 0.1081% (0.54 1.0 0.02 0.02) = 0.108%
HB3 ASP- 54 - HN PHE 91 6.667% * 0.0881% (0.44 1.0 0.02 0.02) = 0.088%
HB3 ASP- 63 - HN PHE 91 6.667% * 0.0456% (0.23 1.0 0.02 0.02) = 0.046%
QB ASP- 15 - HN LEU 71 6.667% * 0.0452% (0.23 1.0 0.02 0.02) = 0.045%
HB3 ASP- 63 - HN ASP- 54 6.667% * 0.0439% (0.22 1.0 0.02 0.02) = 0.044%
HB3 ASP- 30 - HN PHE 91 6.667% * 0.0375% (0.19 1.0 0.02 0.02) = 0.037%
HB3 ASP- 30 - HN ASP- 54 6.667% * 0.0361% (0.18 1.0 0.02 0.02) = 0.036%
HB3 ASP- 90 - HN LEU 71 6.667% * 0.0277% (0.14 1.0 0.02 0.02) = 0.028%
HB3 ASP- 63 - HN LEU 71 6.667% * 0.0184% (0.09 1.0 0.02 4.11) = 0.018%
HB3 ASP- 30 - HN LEU 71 6.667% * 0.0151% (0.08 1.0 0.02 1.21) = 0.015%
Peak 535 (7.20, 8.07, 120.60 ppm):
9 chemical-shift based assignments, quality = 0.311, support = 3.67, residual support = 56.5:
QD PHE 91 - HN PHE 91 11.111% * 89.3121% (0.32 4.07 63.21) = 89.312% kept
QD PHE 91 - HN LEU 71 11.111% * 3.9062% (0.13 0.44 0.02) = 3.906% kept
HD1 TRP 117 - HN PHE 91 11.111% * 3.3822% (0.60 0.08 0.02) = 3.382% kept
HH2 TRP 117 - HN LEU 71 11.111% * 1.6255% (0.03 0.71 0.02) = 1.626% kept
HD1 TRP 117 - HN ASP- 54 11.111% * 0.7964% (0.58 0.02 0.02) = 0.796%
QD PHE 91 - HN ASP- 54 11.111% * 0.4228% (0.31 0.02 0.02) = 0.423%
HD1 TRP 117 - HN LEU 71 11.111% * 0.3333% (0.24 0.02 0.02) = 0.333%
HH2 TRP 117 - HN PHE 91 11.111% * 0.1128% (0.08 0.02 0.02) = 0.113%
HH2 TRP 117 - HN ASP- 54 11.111% * 0.1087% (0.08 0.02 0.02) = 0.109%
Peak 536 (8.26, 8.07, 120.60 ppm):
18 chemical-shift based assignments, quality = 0.396, support = 4.03, residual support = 10.5:
T HN ASP- 70 - HN ASP- 54 5.556% * 44.9520% (0.57 10.00 2.33 3.43) = 44.952% kept
T HN ASP- 70 - HN LEU 71 5.556% * 18.8118% (0.24 10.00 6.91 28.09) = 18.812% kept
T HN ASP- 55 - HN ASP- 54 5.556% * 17.2118% (0.22 10.00 6.57 14.55) = 17.212% kept
HN ASP- 90 - HN PHE 91 5.556% * 8.8177% (0.51 1.00 4.44 12.26) = 8.818% kept
T HN ASP- 55 - HN LEU 71 5.556% * 6.8022% (0.09 10.00 1.89 0.89) = 6.802% kept
HN ASP- 52 - HN ASP- 54 5.556% * 1.8891% (0.26 1.00 1.84 0.45) = 1.889% kept
HN SER 103 - HN ASP- 54 5.556% * 0.5155% (0.16 1.00 0.81 0.11) = 0.515%
T HN ASP- 70 - HN PHE 91 5.556% * 0.4662% (0.59 10.00 0.02 0.02) = 0.466%
T HN ASP- 55 - HN PHE 91 5.556% * 0.1785% (0.23 10.00 0.02 0.02) = 0.178%
HN ASP- 52 - HN LEU 71 5.556% * 0.1648% (0.11 1.00 0.38 0.02) = 0.165%
HN SER 103 - HN LEU 71 5.556% * 0.0765% (0.07 1.00 0.29 0.02) = 0.077%
HN ASP- 90 - HN ASP- 54 5.556% * 0.0383% (0.49 1.00 0.02 0.02) = 0.038%
HN ASP- 52 - HN PHE 91 5.556% * 0.0213% (0.27 1.00 0.02 0.02) = 0.021%
HN ASP- 90 - HN LEU 71 5.556% * 0.0160% (0.20 1.00 0.02 0.02) = 0.016%
HN SER 103 - HN PHE 91 5.556% * 0.0132% (0.17 1.00 0.02 0.02) = 0.013%
HN THR 111 - HN PHE 91 5.556% * 0.0106% (0.13 1.00 0.02 0.02) = 0.011%
HN THR 111 - HN ASP- 54 5.556% * 0.0102% (0.13 1.00 0.02 0.02) = 0.010%
HN THR 111 - HN LEU 71 5.556% * 0.0043% (0.05 1.00 0.02 0.02) = 0.004%
Peak 537 (4.80, 8.07, 120.60 ppm):
3 chemical-shift based assignments, quality = 0.481, support = 0.02, residual support = 0.214:
HA GLN 49 - HN PHE 91 33.333% * 42.2323% (0.54 0.02 0.48) = 42.232% kept
HA GLN 49 - HN ASP- 54 33.333% * 40.7249% (0.52 0.02 0.02) = 40.725% kept
HA GLN 49 - HN LEU 71 33.333% * 17.0428% (0.22 0.02 0.02) = 17.043% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 538 (1.75, 8.07, 120.60 ppm):
27 chemical-shift based assignments, quality = 0.308, support = 5.16, residual support = 101.9:
O HB3 LEU 71 - HN LEU 71 3.704% * 52.6483% (0.24 10.0 6.91 150.38) = 52.648% kept
QD1 LEU 71 - HN LEU 71 3.704% * 14.3776% (0.20 1.0 6.76 150.38) = 14.378% kept
HB3 LEU 71 - HN ASP- 54 3.704% * 14.0496% (0.58 1.0 2.23 4.80) = 14.050% kept
QD1 LEU 71 - HN ASP- 54 3.704% * 9.1419% (0.47 1.0 1.80 4.80) = 9.142% kept
QB ARG+ 78 - HN LEU 71 3.704% * 3.5424% (0.21 1.0 1.54 1.04) = 3.542% kept
HD2 LYS+ 34 - HN PHE 91 3.704% * 3.4016% (0.60 1.0 0.52 0.02) = 3.402% kept
HD2 LYS+ 33 - HN PHE 91 3.704% * 0.9096% (0.13 1.0 0.62 0.23) = 0.910%
HD2 LYS+ 33 - HN LEU 71 3.704% * 0.3057% (0.05 1.0 0.52 1.91) = 0.306%
HD2 LYS+ 34 - HN LEU 71 3.704% * 0.2114% (0.24 1.0 0.08 0.02) = 0.211%
QB LYS+ 109 - HN LEU 71 3.704% * 0.1776% (0.20 1.0 0.08 0.02) = 0.178%
HB3 LEU 71 - HN PHE 91 3.704% * 0.1305% (0.60 1.0 0.02 0.02) = 0.130%
HB2 LEU 37 - HN PHE 91 3.704% * 0.1270% (0.59 1.0 0.02 0.02) = 0.127%
HD2 LYS+ 34 - HN ASP- 54 3.704% * 0.1266% (0.58 1.0 0.02 0.02) = 0.127%
HB2 LEU 37 - HN ASP- 54 3.704% * 0.1225% (0.56 1.0 0.02 0.02) = 0.122%
QB ARG+ 78 - HN PHE 91 3.704% * 0.1142% (0.53 1.0 0.02 0.02) = 0.114%
QB ARG+ 78 - HN ASP- 54 3.704% * 0.1101% (0.51 1.0 0.02 0.02) = 0.110%
QB LYS+ 109 - HN PHE 91 3.704% * 0.1099% (0.51 1.0 0.02 0.02) = 0.110%
QB LYS+ 109 - HN ASP- 54 3.704% * 0.1060% (0.49 1.0 0.02 0.02) = 0.106%
QD1 LEU 71 - HN PHE 91 3.704% * 0.1054% (0.49 1.0 0.02 0.02) = 0.105%
HB2 LEU 37 - HN LEU 71 3.704% * 0.0513% (0.24 1.0 0.02 0.02) = 0.051%
HD2 LYS+ 33 - HN ASP- 54 3.704% * 0.0283% (0.13 1.0 0.02 0.02) = 0.028%
HG LEU 37 - HN PHE 91 3.704% * 0.0231% (0.11 1.0 0.02 0.02) = 0.023%
HG LEU 37 - HN ASP- 54 3.704% * 0.0222% (0.10 1.0 0.02 0.02) = 0.022%
HB2 LEU 61 - HN PHE 91 3.704% * 0.0203% (0.09 1.0 0.02 0.02) = 0.020%
HB2 LEU 61 - HN ASP- 54 3.704% * 0.0196% (0.09 1.0 0.02 0.02) = 0.020%
HG LEU 37 - HN LEU 71 3.704% * 0.0093% (0.04 1.0 0.02 0.02) = 0.009%
HB2 LEU 61 - HN LEU 71 3.704% * 0.0082% (0.04 1.0 0.02 1.15) = 0.008%
Peak 539 (1.94, 8.07, 120.60 ppm):
21 chemical-shift based assignments, quality = 0.323, support = 5.36, residual support = 87.8:
O HB2 LEU 71 - HN LEU 71 4.762% * 57.3834% (0.24 10.0 6.76 150.38) = 57.383% kept
HB2 LEU 71 - HN ASP- 54 4.762% * 29.3676% (0.56 1.0 4.28 4.80) = 29.368% kept
HB3 GLN 56 - HN ASP- 54 4.762% * 5.7955% (0.16 1.0 2.93 0.91) = 5.795% kept
HB3 GLU- 19 - HN ASP- 54 4.762% * 1.6289% (0.42 1.0 0.32 0.02) = 1.629% kept
HB3 GLN 56 - HN LEU 71 4.762% * 1.6004% (0.07 1.0 1.94 0.85) = 1.600% kept
HB2 MET 46 - HN LEU 71 4.762% * 1.5602% (0.16 1.0 0.81 0.47) = 1.560% kept
HB3 GLU- 36 - HN PHE 91 4.762% * 1.0583% (0.21 1.0 0.42 0.02) = 1.058% kept
HB2 LYS+ 33 - HN PHE 91 4.762% * 0.8622% (0.11 1.0 0.67 0.23) = 0.862%
HB2 LEU 71 - HN PHE 91 4.762% * 0.1422% (0.59 1.0 0.02 0.02) = 0.142%
HB3 GLU- 19 - HN PHE 91 4.762% * 0.1070% (0.44 1.0 0.02 0.02) = 0.107%
HB2 MET 46 - HN PHE 91 4.762% * 0.0953% (0.39 1.0 0.02 0.02) = 0.095%
HB2 MET 46 - HN ASP- 54 4.762% * 0.0919% (0.38 1.0 0.02 0.02) = 0.092%
HG3 PRO 23 - HN PHE 91 4.762% * 0.0503% (0.21 1.0 0.02 0.02) = 0.050%
HB3 GLU- 36 - HN ASP- 54 4.762% * 0.0485% (0.20 1.0 0.02 0.02) = 0.048%
HG3 PRO 23 - HN ASP- 54 4.762% * 0.0485% (0.20 1.0 0.02 0.02) = 0.048%
HB3 GLU- 19 - HN LEU 71 4.762% * 0.0432% (0.18 1.0 0.02 0.02) = 0.043%
HB3 GLN 56 - HN PHE 91 4.762% * 0.0410% (0.17 1.0 0.02 0.02) = 0.041%
HB2 LYS+ 33 - HN ASP- 54 4.762% * 0.0249% (0.10 1.0 0.02 0.02) = 0.025%
HG3 PRO 23 - HN LEU 71 4.762% * 0.0203% (0.08 1.0 0.02 0.02) = 0.020%
HB3 GLU- 36 - HN LEU 71 4.762% * 0.0203% (0.08 1.0 0.02 1.16) = 0.020%
HB2 LYS+ 33 - HN LEU 71 4.762% * 0.0104% (0.04 1.0 0.02 1.91) = 0.010%
Peak 540 (8.48, 8.07, 120.60 ppm):
12 chemical-shift based assignments, quality = 0.266, support = 0.807, residual support = 1.65:
HN LEU 68 - HN LEU 71 8.333% * 34.1187% (0.20 1.31 4.21) = 34.119% kept
HN GLU- 89 - HN PHE 91 8.333% * 28.1009% (0.25 0.88 0.16) = 28.101% kept
HN ASN 12 - HN PHE 91 8.333% * 15.4044% (0.39 0.31 1.08) = 15.404% kept
HN GLU- 89 - HN LEU 71 8.333% * 8.5938% (0.10 0.67 0.02) = 8.594% kept
HN GLU- 60 - HN ASP- 54 8.333% * 7.3650% (0.51 0.11 0.02) = 7.365% kept
HN GLU- 60 - HN PHE 91 8.333% * 1.3447% (0.53 0.02 0.02) = 1.345% kept
HN LEU 68 - HN PHE 91 8.333% * 1.2949% (0.51 0.02 0.02) = 1.295% kept
HN LEU 68 - HN ASP- 54 8.333% * 1.2486% (0.49 0.02 0.02) = 1.249% kept
HN ASN 12 - HN ASP- 54 8.333% * 0.9671% (0.38 0.02 0.02) = 0.967%
HN GLU- 89 - HN ASP- 54 8.333% * 0.6146% (0.24 0.02 0.02) = 0.615%
HN GLU- 60 - HN LEU 71 8.333% * 0.5427% (0.21 0.02 0.02) = 0.543%
HN ASN 12 - HN LEU 71 8.333% * 0.4047% (0.16 0.02 0.02) = 0.405%
Peak 541 (4.33, 7.70, 120.47 ppm):
8 chemical-shift based assignments, quality = 0.754, support = 0.318, residual support = 0.0218:
HA LYS+ 69 - HN VAL 73 12.500% * 50.1977% (0.77 0.49 0.02) = 50.198% kept
HA ASP- 75 - HN VAL 73 12.500% * 25.0607% (0.91 0.21 0.02) = 25.061% kept
HA LYS+ 66 - HN VAL 73 12.500% * 7.9645% (0.70 0.08 0.02) = 7.965% kept
HA VAL 82 - HN VAL 73 12.500% * 5.9776% (0.41 0.11 0.02) = 5.978% kept
HA ALA 65 - HN VAL 73 12.500% * 4.7856% (0.28 0.13 0.02) = 4.786% kept
HA SER 95 - HN VAL 73 12.500% * 2.2003% (0.82 0.02 0.10) = 2.200% kept
HA ASP- 55 - HN VAL 73 12.500% * 2.1282% (0.80 0.02 0.02) = 2.128% kept
HA ASN 29 - HN VAL 73 12.500% * 1.6853% (0.63 0.02 0.02) = 1.685% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 542 (1.61, 7.70, 120.47 ppm):
12 chemical-shift based assignments, quality = 0.71, support = 3.71, residual support = 53.5:
O HB VAL 73 - HN VAL 73 8.333% * 95.5043% (0.74 10.0 3.88 56.02) = 95.504% kept
QD LYS+ 66 - HN VAL 73 8.333% * 1.4890% (0.48 1.0 0.47 0.02) = 1.489% kept
HD3 LYS+ 34 - HN VAL 73 8.333% * 0.8593% (0.56 1.0 0.24 0.17) = 0.859%
HD3 LYS+ 33 - HN VAL 73 8.333% * 0.8406% (0.70 1.0 0.18 0.13) = 0.841%
HG2 LYS+ 34 - HN VAL 73 8.333% * 0.7454% (0.48 1.0 0.24 0.17) = 0.745%
HB3 LYS+ 58 - HN VAL 73 8.333% * 0.2987% (0.26 1.0 0.18 0.12) = 0.299%
HB3 LEU 37 - HN VAL 73 8.333% * 0.0955% (0.74 1.0 0.02 0.02) = 0.096%
HB3 GLN 49 - HN VAL 73 8.333% * 0.0581% (0.45 1.0 0.02 0.02) = 0.058%
HB2 ARG+ 47 - HN VAL 73 8.333% * 0.0407% (0.31 1.0 0.02 0.02) = 0.041%
QD LYS+ 92 - HN VAL 73 8.333% * 0.0266% (0.20 1.0 0.02 0.02) = 0.027%
QD LYS+ 120 - HN VAL 73 8.333% * 0.0236% (0.18 1.0 0.02 0.02) = 0.024%
HB2 LEU 57 - HN VAL 73 8.333% * 0.0184% (0.14 1.0 0.02 0.35) = 0.018%
Peak 543 (7.68, 7.70, 120.47 ppm):
1 diagonal assignment:
HN VAL 73 - HN VAL 73 (0.74) kept
Peak 544 (0.90, 7.70, 120.47 ppm):
8 chemical-shift based assignments, quality = 0.681, support = 2.97, residual support = 30.4:
QG1 VAL 73 - HN VAL 73 12.500% * 48.1760% (0.63 4.09 56.02) = 48.176% kept
QG2 THR 10 - HN VAL 73 12.500% * 36.6685% (0.79 2.50 9.09) = 36.668% kept
QG1 VAL 39 - HN VAL 73 12.500% * 7.9314% (0.63 0.67 0.71) = 7.931% kept
QG2 VAL 38 - HN VAL 73 12.500% * 4.2984% (0.80 0.29 0.17) = 4.298% kept
QD1 LEU 7 - HN VAL 73 12.500% * 2.4198% (0.16 0.81 0.02) = 2.420% kept
QG1 VAL 97 - HN VAL 73 12.500% * 0.2355% (0.63 0.02 0.02) = 0.235%
QG1 VAL 114 - HN VAL 73 12.500% * 0.1941% (0.52 0.02 0.02) = 0.194%
QD1 LEU 37 - HN VAL 73 12.500% * 0.0763% (0.20 0.02 0.02) = 0.076%
Peak 545 (0.73, 7.70, 120.47 ppm):
8 chemical-shift based assignments, quality = 0.299, support = 3.19, residual support = 29.2:
QG2 VAL 73 - HN VAL 73 12.500% * 45.5574% (0.23 4.67 56.02) = 45.557% kept
QG2 THR 10 - HN VAL 73 12.500% * 39.0265% (0.37 2.50 9.09) = 39.027% kept
QG2 VAL 4 - HN VAL 73 12.500% * 8.9202% (0.26 0.82 0.11) = 8.920% kept
QD1 ILE 79 - HN VAL 73 12.500% * 2.7220% (0.26 0.25 5.83) = 2.722% kept
QD2 LEU 35 - HN VAL 73 12.500% * 2.6358% (0.82 0.08 0.58) = 2.636% kept
QG2 ILE 48 - HN VAL 73 12.500% * 0.6536% (0.77 0.02 0.02) = 0.654%
QD1 LEU 61 - HN VAL 73 12.500% * 0.2669% (0.31 0.02 0.51) = 0.267%
QD1 LEU 57 - HN VAL 73 12.500% * 0.2176% (0.26 0.02 0.35) = 0.218%
Peak 546 (3.47, 7.70, 120.47 ppm):
1 chemical-shift based assignment, quality = 0.798, support = 3.37, residual support = 13.4:
O HA2 GLY 72 - HN VAL 73 100.000% *100.0000% (0.80 10.0 3.37 13.42) = 100.000% kept
Peak 547 (1.13, 7.70, 120.47 ppm):
8 chemical-shift based assignments, quality = 0.847, support = 2.38, residual support = 8.31:
HB3 LEU 68 - HN VAL 73 12.500% * 37.1205% (0.90 2.80 2.10) = 37.121% kept
QG2 THR 10 - HN VAL 73 12.500% * 29.4004% (0.80 2.50 9.09) = 29.400% kept
HG3 ARG+ 78 - HN VAL 73 12.500% * 28.2069% (0.90 2.13 17.22) = 28.207% kept
HB3 LYS+ 20 - HN VAL 73 12.500% * 2.2032% (0.87 0.17 0.02) = 2.203% kept
QG2 THR 11 - HN VAL 73 12.500% * 1.6543% (0.26 0.44 0.02) = 1.654% kept
HG3 LYS+ 20 - HN VAL 73 12.500% * 0.8741% (0.35 0.17 0.02) = 0.874%
QG2 THR 14 - HN VAL 73 12.500% * 0.2706% (0.92 0.02 0.02) = 0.271%
QG2 THR 2 - HN VAL 73 12.500% * 0.2700% (0.92 0.02 0.02) = 0.270%
Peak 548 (3.12, 7.70, 120.47 ppm):
2 chemical-shift based assignments, quality = 0.915, support = 4.12, residual support = 55.9:
O HA VAL 73 - HN VAL 73 50.000% * 99.7600% (0.92 10.0 4.13 56.02) = 99.760% kept
HB2 PHE 16 - HN VAL 73 50.000% * 0.2400% (0.28 1.0 0.16 0.02) = 0.240%
Peak 549 (6.45, 7.70, 120.47 ppm):
1 chemical-shift based assignment, quality = 0.703, support = 3.93, residual support = 28.2:
QE TYR 5 - HN VAL 73 100.000% *100.0000% (0.70 3.93 28.18) = 100.000% kept
Peak 550 (4.13, 7.70, 120.47 ppm):
5 chemical-shift based assignments, quality = 0.904, support = 3.33, residual support = 13.3:
O HA1 GLY 72 - HN VAL 73 20.000% * 99.1642% (0.91 10.0 3.36 13.42) = 99.164% kept
HA LYS+ 34 - HN VAL 73 20.000% * 0.6521% (0.41 1.0 0.29 0.17) = 0.652%
HA ARG+ 115 - HN VAL 73 20.000% * 0.0897% (0.82 1.0 0.02 0.02) = 0.090%
HA LYS+ 119 - HN VAL 73 20.000% * 0.0765% (0.70 1.0 0.02 0.02) = 0.076%
HA VAL 84 - HN VAL 73 20.000% * 0.0175% (0.16 1.0 0.02 0.02) = 0.018%
Peak 551 (1.94, 7.70, 120.47 ppm):
8 chemical-shift based assignments, quality = 0.859, support = 1.68, residual support = 2.11:
HB2 LEU 71 - HN VAL 73 12.500% * 83.0766% (0.92 1.95 2.53) = 83.077% kept
HB3 GLU- 19 - HN VAL 73 12.500% * 11.0183% (0.80 0.30 0.02) = 11.018% kept
HB2 LYS+ 66 - HN VAL 73 12.500% * 3.7406% (0.14 0.57 0.02) = 3.741% kept
QB GLU- 94 - HN VAL 73 12.500% * 1.0225% (0.20 0.11 0.02) = 1.022% kept
HB2 MET 46 - HN VAL 73 12.500% * 0.4139% (0.45 0.02 0.02) = 0.414%
HB3 GLN 56 - HN VAL 73 12.500% * 0.3496% (0.38 0.02 0.02) = 0.350%
HG3 PRO 23 - HN VAL 73 12.500% * 0.1893% (0.20 0.02 0.02) = 0.189%
HB3 GLU- 36 - HN VAL 73 12.500% * 0.1893% (0.20 0.02 0.02) = 0.189%
Peak 552 (1.76, 7.70, 120.47 ppm):
10 chemical-shift based assignments, quality = 0.772, support = 1.75, residual support = 6.39:
QD1 LEU 71 - HN VAL 73 10.000% * 36.5804% (0.89 1.93 2.53) = 36.580% kept
HB3 LEU 71 - HN VAL 73 10.000% * 29.2606% (0.67 2.05 2.53) = 29.261% kept
QB ARG+ 78 - HN VAL 73 10.000% * 27.4353% (0.85 1.52 17.22) = 27.435% kept
HB3 LYS+ 66 - HN VAL 73 10.000% * 4.1976% (0.35 0.57 0.02) = 4.198% kept
HD2 LYS+ 20 - HN VAL 73 10.000% * 1.3880% (0.38 0.17 0.02) = 1.388% kept
QB LYS+ 109 - HN VAL 73 10.000% * 0.3711% (0.87 0.02 0.02) = 0.371%
HD2 LYS+ 34 - HN VAL 73 10.000% * 0.2695% (0.63 0.02 0.17) = 0.269%
HB2 LEU 61 - HN VAL 73 10.000% * 0.2379% (0.56 0.02 0.51) = 0.238%
HB2 LEU 37 - HN VAL 73 10.000% * 0.1909% (0.45 0.02 0.02) = 0.191%
QB GLU- 3 - HN VAL 73 10.000% * 0.0687% (0.16 0.02 0.02) = 0.069%
Peak 553 (2.20, 7.70, 120.47 ppm):
12 chemical-shift based assignments, quality = 0.714, support = 1.12, residual support = 1.81:
HG LEU 68 - HN VAL 73 8.333% * 53.4172% (0.80 1.44 2.10) = 53.417% kept
HB2 LEU 68 - HN VAL 73 8.333% * 32.5907% (0.70 1.00 2.10) = 32.591% kept
HG3 GLU- 19 - HN VAL 73 8.333% * 8.0145% (0.70 0.25 0.02) = 8.014% kept
HG2 GLN 49 - HN VAL 73 8.333% * 1.3570% (0.23 0.13 0.02) = 1.357% kept
HG2 GLU- 3 - HN VAL 73 8.333% * 0.7885% (0.85 0.02 0.02) = 0.789%
QG GLU- 89 - HN VAL 73 8.333% * 0.7409% (0.80 0.02 0.02) = 0.741%
HB2 MET 26 - HN VAL 73 8.333% * 0.7409% (0.80 0.02 0.02) = 0.741%
HG3 GLU- 36 - HN VAL 73 8.333% * 0.7409% (0.80 0.02 0.02) = 0.741%
QG GLU- 101 - HN VAL 73 8.333% * 0.5526% (0.59 0.02 0.02) = 0.553%
QG GLU- 98 - HN VAL 73 8.333% * 0.4836% (0.52 0.02 0.02) = 0.484%
HG2 PRO 23 - HN VAL 73 8.333% * 0.3830% (0.41 0.02 0.02) = 0.383%
HB2 GLU- 36 - HN VAL 73 8.333% * 0.1902% (0.20 0.02 0.02) = 0.190%
Peak 554 (3.87, 7.70, 120.47 ppm):
11 chemical-shift based assignments, quality = 0.81, support = 1.16, residual support = 0.833:
HA LEU 68 - HN VAL 73 9.091% * 31.0607% (0.82 1.86 2.10) = 31.061% kept
QB SER 95 - HN VAL 73 9.091% * 18.2869% (0.87 1.04 0.10) = 18.287% kept
HA VAL 39 - HN VAL 73 9.091% * 16.4315% (0.90 0.90 0.71) = 16.432% kept
HB3 SER 67 - HN VAL 73 9.091% * 15.2394% (0.89 0.85 0.11) = 15.239% kept
HB THR 41 - HN VAL 73 9.091% * 8.9276% (0.87 0.51 0.02) = 8.928% kept
HD2 PRO 17 - HN VAL 73 9.091% * 5.0978% (0.20 1.23 0.40) = 5.098% kept
HA VAL 38 - HN VAL 73 9.091% * 1.6620% (0.28 0.29 0.17) = 1.662% kept
HA1 GLY 108 - HN VAL 73 9.091% * 1.6053% (0.91 0.09 0.02) = 1.605% kept
HA LYS+ 33 - HN VAL 73 9.091% * 1.2893% (0.35 0.18 0.13) = 1.289% kept
HB3 SER 45 - HN VAL 73 9.091% * 0.3341% (0.82 0.02 0.02) = 0.334%
QB SER 103 - HN VAL 73 9.091% * 0.0652% (0.16 0.02 0.02) = 0.065%
Peak 556 (4.53, 7.25, 120.33 ppm):
10 chemical-shift based assignments, quality = 0.945, support = 5.49, residual support = 59.8:
O HA SER 45 - HN MET 46 10.000% * 95.7730% (0.97 10.0 5.70 61.67) = 95.773% kept
HB THR 10 - HN MET 46 10.000% * 2.1701% (0.31 1.0 1.42 30.96) = 2.170% kept
HA THR 41 - HN MET 46 10.000% * 1.6069% (0.90 1.0 0.36 6.36) = 1.607% kept
HA LYS+ 20 - HN MET 46 10.000% * 0.0973% (0.98 1.0 0.02 0.02) = 0.097%
HA PRO 23 - HN MET 46 10.000% * 0.0958% (0.97 1.0 0.02 0.84) = 0.096%
HA PHE 91 - HN MET 46 10.000% * 0.0939% (0.95 1.0 0.02 0.02) = 0.094%
HA TYR 100 - HN MET 46 10.000% * 0.0562% (0.57 1.0 0.02 0.02) = 0.056%
HB THR 11 - HN MET 46 10.000% * 0.0483% (0.49 1.0 0.02 0.02) = 0.048%
HA ASP- 93 - HN MET 46 10.000% * 0.0339% (0.34 1.0 0.02 0.02) = 0.034%
HA MET 96 - HN MET 46 10.000% * 0.0247% (0.25 1.0 0.02 0.02) = 0.025%
Peak 557 (1.97, 7.25, 120.33 ppm):
8 chemical-shift based assignments, quality = 0.553, support = 7.06, residual support = 108.6:
O HB2 MET 46 - HN MET 46 12.500% * 96.7549% (0.57 10.0 7.28 112.25) = 96.755% kept
HB2 GLU- 19 - HN MET 46 12.500% * 1.8955% (0.25 1.0 0.89 0.12) = 1.895% kept
HB2 LYS+ 33 - HN MET 46 12.500% * 0.8317% (0.99 1.0 0.10 0.02) = 0.832%
HB3 GLU- 36 - HN MET 46 12.500% * 0.1482% (0.87 1.0 0.02 0.31) = 0.148%
HG3 PRO 23 - HN MET 46 12.500% * 0.1482% (0.87 1.0 0.02 0.84) = 0.148%
HG2 PRO 17 - HN MET 46 12.500% * 0.1368% (0.80 1.0 0.02 0.02) = 0.137%
HB3 MET 26 - HN MET 46 12.500% * 0.0583% (0.34 1.0 0.02 0.02) = 0.058%
QG MET 102 - HN MET 46 12.500% * 0.0264% (0.15 1.0 0.02 0.02) = 0.026%
Peak 558 (5.10, 7.25, 120.33 ppm):
2 chemical-shift based assignments, quality = 0.561, support = 7.21, residual support = 111.3:
O HA MET 46 - HN MET 46 50.000% * 99.1292% (0.57 10.0 7.28 112.25) = 99.129% kept
HA THR 11 - HN MET 46 50.000% * 0.8708% (0.28 1.0 0.36 0.02) = 0.871%
Peak 559 (1.81, 7.25, 120.33 ppm):
6 chemical-shift based assignments, quality = 0.957, support = 7.31, residual support = 107.9:
O HB3 MET 46 - HN MET 46 16.667% * 96.1289% (0.98 10.0 7.56 112.25) = 96.129% kept
HB2 LEU 50 - HN MET 46 16.667% * 1.8505% (0.34 1.0 1.11 0.02) = 1.850% kept
HG2 LYS+ 32 - HN MET 46 16.667% * 1.8311% (0.45 1.0 0.83 1.27) = 1.831% kept
HG LEU 35 - HN MET 46 16.667% * 0.0851% (0.87 1.0 0.02 0.02) = 0.085%
HB2 LEU 35 - HN MET 46 16.667% * 0.0851% (0.87 1.0 0.02 0.02) = 0.085%
QB GLU- 3 - HN MET 46 16.667% * 0.0194% (0.20 1.0 0.02 0.02) = 0.019%
Peak 560 (7.78, 7.25, 120.33 ppm):
3 chemical-shift based assignments, quality = 0.943, support = 9.4, residual support = 58.1:
T HN SER 45 - HN MET 46 33.333% * 94.1336% (0.95 10.00 9.93 61.67) = 94.134% kept
HN GLU- 36 - HN MET 46 33.333% * 4.7623% (0.97 1.00 0.99 0.31) = 4.762% kept
HN LEU 37 - HN MET 46 33.333% * 1.1041% (0.61 1.00 0.37 0.02) = 1.104% kept
Peak 561 (7.24, 7.25, 120.33 ppm):
1 diagonal assignment:
HN MET 46 - HN MET 46 (0.95) kept
Peak 562 (3.88, 7.25, 120.33 ppm):
10 chemical-shift based assignments, quality = 0.939, support = 5.17, residual support = 51.0:
HB3 SER 45 - HN MET 46 10.000% * 82.3859% (0.98 6.16 61.67) = 82.386% kept
HA LYS+ 33 - HN MET 46 10.000% * 8.2070% (0.76 0.79 0.02) = 8.207% kept
HB3 SER 67 - HN MET 46 10.000% * 5.7604% (0.92 0.46 0.02) = 5.760% kept
HB THR 41 - HN MET 46 10.000% * 2.5535% (0.61 0.31 6.36) = 2.553% kept
HA LEU 68 - HN MET 46 10.000% * 0.2677% (0.98 0.02 0.02) = 0.268%
HA1 GLY 108 - HN MET 46 10.000% * 0.2369% (0.87 0.02 0.02) = 0.237%
HA VAL 39 - HN MET 46 10.000% * 0.1876% (0.69 0.02 0.02) = 0.188%
HA VAL 38 - HN MET 46 10.000% * 0.1876% (0.69 0.02 0.02) = 0.188%
QB SER 95 - HN MET 46 10.000% * 0.1656% (0.61 0.02 0.02) = 0.166%
HB3 SER 27 - HN MET 46 10.000% * 0.0478% (0.18 0.02 0.02) = 0.048%
Peak 563 (2.23, 7.25, 120.33 ppm):
5 chemical-shift based assignments, quality = 0.829, support = 5.87, residual support = 98.7:
HG2 MET 46 - HN MET 46 20.000% * 87.8664% (0.84 6.60 112.25) = 87.866% kept
HG2 GLN 49 - HN MET 46 20.000% * 9.7036% (0.92 0.66 0.63) = 9.704% kept
HG3 GLU- 36 - HN MET 46 20.000% * 1.8906% (0.31 0.38 0.31) = 1.891% kept
QG GLU- 94 - HN MET 46 20.000% * 0.3078% (0.97 0.02 0.02) = 0.308%
HG2 PRO 23 - HN MET 46 20.000% * 0.2316% (0.73 0.02 0.84) = 0.232%
Peak 564 (3.71, 7.25, 120.33 ppm):
2 chemical-shift based assignments, quality = 0.575, support = 4.74, residual support = 22.2:
HA VAL 43 - HN MET 46 50.000% * 83.7168% (0.61 5.36 26.33) = 83.717% kept
HA2 GLY 59 - HN MET 46 50.000% * 16.2832% (0.41 1.54 0.97) = 16.283% kept
Peak 565 (0.85, 7.25, 120.33 ppm):
12 chemical-shift based assignments, quality = 0.853, support = 5.4, residual support = 15.7:
QG2 THR 10 - HN MET 46 8.333% * 25.8894% (0.72 8.35 30.96) = 25.889% kept
QG2 VAL 84 - HN MET 46 8.333% * 23.4882% (0.84 6.55 15.77) = 23.488% kept
QG1 VAL 84 - HN MET 46 8.333% * 20.3734% (1.00 4.76 15.77) = 20.373% kept
QG2 ILE 9 - HN MET 46 8.333% * 13.3113% (0.99 3.13 3.12) = 13.311% kept
QG2 ILE 79 - HN MET 46 8.333% * 8.7578% (0.80 2.55 2.57) = 8.758% kept
HG LEU 71 - HN MET 46 8.333% * 4.0642% (0.65 1.46 0.47) = 4.064% kept
QD1 ILE 9 - HN MET 46 8.333% * 3.8226% (1.00 0.89 3.12) = 3.823% kept
QG2 VAL 39 - HN MET 46 8.333% * 0.0842% (0.98 0.02 0.02) = 0.084%
QD1 LEU 68 - HN MET 46 8.333% * 0.0745% (0.87 0.02 0.02) = 0.074%
QD2 LEU 37 - HN MET 46 8.333% * 0.0688% (0.80 0.02 0.02) = 0.069%
QD1 LEU 50 - HN MET 46 8.333% * 0.0418% (0.49 0.02 0.02) = 0.042%
QD1 LEU 7 - HN MET 46 8.333% * 0.0239% (0.28 0.02 0.02) = 0.024%
Peak 566 (0.98, 7.25, 120.33 ppm):
6 chemical-shift based assignments, quality = 0.886, support = 6.74, residual support = 25.5:
QG2 THR 10 - HN MET 46 16.667% * 46.0687% (0.99 8.35 30.96) = 46.069% kept
QG2 VAL 43 - HN MET 46 16.667% * 31.9180% (0.80 7.13 26.33) = 31.918% kept
QG2 THR 41 - HN MET 46 16.667% * 14.6485% (1.00 2.63 6.36) = 14.648% kept
QG1 VAL 43 - HN MET 46 16.667% * 7.3107% (0.41 3.18 26.33) = 7.311% kept
QG1 VAL 38 - HN MET 46 16.667% * 0.0345% (0.31 0.02 0.02) = 0.035%
QG2 THR 106 - HN MET 46 16.667% * 0.0196% (0.18 0.02 0.02) = 0.020%
Peak 567 (9.06, 7.25, 120.33 ppm):
1 chemical-shift based assignment, quality = 0.946, support = 6.86, residual support = 70.5:
T HN ARG+ 47 - HN MET 46 100.000% *100.0000% (0.95 10.00 6.86 70.54) = 100.000% kept
Peak 568 (4.09, 7.25, 120.33 ppm):
6 chemical-shift based assignments, quality = 0.599, support = 5.42, residual support = 58.6:
HB2 SER 45 - HN MET 46 16.667% * 95.0329% (0.61 5.70 61.67) = 95.033% kept
HA1 GLY 25 - HN MET 46 16.667% * 2.2199% (0.90 0.09 0.16) = 2.220% kept
HA LYS+ 34 - HN MET 46 16.667% * 1.6236% (0.15 0.38 0.02) = 1.624% kept
HA LYS+ 120 - HN MET 46 16.667% * 0.4769% (0.87 0.02 0.02) = 0.477%
HA THR 106 - HN MET 46 16.667% * 0.4769% (0.87 0.02 0.02) = 0.477%
HB THR 106 - HN MET 46 16.667% * 0.1697% (0.31 0.02 0.02) = 0.170%
Peak 569 (4.83, 7.25, 120.33 ppm):
4 chemical-shift based assignments, quality = 0.434, support = 1.48, residual support = 17.3:
HA THR 10 - HN MET 46 25.000% * 54.3647% (0.53 1.64 30.96) = 54.365% kept
HA GLN 49 - HN MET 46 25.000% * 32.2498% (0.34 1.50 0.63) = 32.250% kept
HA ILE 79 - HN MET 46 25.000% * 12.1920% (0.22 0.87 2.57) = 12.192% kept
HA ASN 12 - HN MET 46 25.000% * 1.1935% (0.95 0.02 0.02) = 1.193% kept
Peak 570 (8.03, 7.25, 120.33 ppm):
5 chemical-shift based assignments, quality = 0.891, support = 7.68, residual support = 26.5:
T HN ASP- 44 - HN MET 46 20.000% * 99.3213% (0.90 10.00 7.73 26.72) = 99.321% kept
HN ALA 24 - HN MET 46 20.000% * 0.5469% (0.25 1.00 0.40 0.24) = 0.547%
HN LYS+ 92 - HN MET 46 20.000% * 0.0627% (0.57 1.00 0.02 0.02) = 0.063%
HN LYS+ 109 - HN MET 46 20.000% * 0.0497% (0.45 1.00 0.02 0.02) = 0.050%
HN VAL 114 - HN MET 46 20.000% * 0.0194% (0.18 1.00 0.02 0.02) = 0.019%
Peak 571 (1.94, 8.09, 120.34 ppm):
21 chemical-shift based assignments, quality = 0.83, support = 6.03, residual support = 119.7:
O HB2 LEU 71 - HN LEU 71 4.762% * 79.1759% (0.91 10.0 6.76 150.38) = 79.176% kept
HB2 LEU 71 - HN ASP- 54 4.762% * 12.4235% (0.67 1.0 4.28 4.80) = 12.423% kept
HB3 GLN 56 - HN ASP- 54 4.762% * 2.9287% (0.23 1.0 2.93 0.91) = 2.929% kept
HB3 GLN 56 - HN LEU 71 4.762% * 2.6378% (0.31 1.0 1.94 0.85) = 2.638% kept
HB2 MET 46 - HN LEU 71 4.762% * 1.8345% (0.52 1.0 0.81 0.47) = 1.834% kept
HB3 GLU- 19 - HN ASP- 54 4.762% * 0.7399% (0.54 1.0 0.32 0.02) = 0.740%
HB3 GLU- 19 - HN LEU 71 4.762% * 0.0640% (0.74 1.0 0.02 0.02) = 0.064%
HB2 MET 46 - HN ASP- 54 4.762% * 0.0331% (0.38 1.0 0.02 0.02) = 0.033%
HG3 PRO 23 - HN LEU 71 4.762% * 0.0222% (0.26 1.0 0.02 0.02) = 0.022%
HB3 GLU- 36 - HN LEU 71 4.762% * 0.0222% (0.26 1.0 0.02 1.16) = 0.022%
HB2 LEU 71 - HN GLU- 8 4.762% * 0.0178% (0.20 1.0 0.02 0.02) = 0.018%
HG3 PRO 23 - HN ASP- 54 4.762% * 0.0163% (0.19 1.0 0.02 0.02) = 0.016%
HB3 GLU- 36 - HN ASP- 54 4.762% * 0.0163% (0.19 1.0 0.02 0.02) = 0.016%
HB3 GLU- 19 - HN GLU- 8 4.762% * 0.0144% (0.17 1.0 0.02 0.02) = 0.014%
QB GLU- 94 - HN LEU 71 4.762% * 0.0140% (0.16 1.0 0.02 0.02) = 0.014%
QB GLU- 94 - HN ASP- 54 4.762% * 0.0102% (0.12 1.0 0.02 0.02) = 0.010%
HB2 MET 46 - HN GLU- 8 4.762% * 0.0102% (0.12 1.0 0.02 0.02) = 0.010%
HB3 GLN 56 - HN GLU- 8 4.762% * 0.0061% (0.07 1.0 0.02 0.91) = 0.006%
HB3 GLU- 36 - HN GLU- 8 4.762% * 0.0050% (0.06 1.0 0.02 0.02) = 0.005%
HG3 PRO 23 - HN GLU- 8 4.762% * 0.0050% (0.06 1.0 0.02 0.02) = 0.005%
QB GLU- 94 - HN GLU- 8 4.762% * 0.0031% (0.04 1.0 0.02 0.02) = 0.003%
Peak 572 (1.76, 8.09, 120.34 ppm):
27 chemical-shift based assignments, quality = 0.798, support = 5.99, residual support = 124.8:
O HB3 LEU 71 - HN LEU 71 3.704% * 59.4665% (0.80 10.0 6.91 150.38) = 59.467% kept
QD1 LEU 71 - HN LEU 71 3.704% * 23.1734% (0.92 1.0 6.76 150.38) = 23.173% kept
QB ARG+ 78 - HN LEU 71 3.704% * 5.2239% (0.91 1.0 1.54 1.04) = 5.224% kept
HB3 LEU 71 - HN ASP- 54 3.704% * 4.8654% (0.58 1.0 2.23 4.80) = 4.865% kept
QD1 LEU 71 - HN ASP- 54 3.704% * 4.5176% (0.67 1.0 1.80 4.80) = 4.518% kept
QB ARG+ 78 - HN GLU- 8 3.704% * 1.8346% (0.20 1.0 2.40 3.03) = 1.835% kept
QB LYS+ 109 - HN LEU 71 3.704% * 0.2737% (0.92 1.0 0.08 0.02) = 0.274%
HD2 LYS+ 34 - HN LEU 71 3.704% * 0.2283% (0.77 1.0 0.08 0.02) = 0.228%
QB LYS+ 109 - HN ASP- 54 3.704% * 0.0501% (0.67 1.0 0.02 0.02) = 0.050%
QB ARG+ 78 - HN ASP- 54 3.704% * 0.0498% (0.67 1.0 0.02 0.02) = 0.050%
HB2 LEU 37 - HN LEU 71 3.704% * 0.0443% (0.60 1.0 0.02 0.02) = 0.044%
HD2 LYS+ 34 - HN ASP- 54 3.704% * 0.0420% (0.56 1.0 0.02 0.02) = 0.042%
HB2 LEU 37 - HN ASP- 54 3.704% * 0.0325% (0.44 1.0 0.02 0.02) = 0.032%
HB2 LEU 61 - HN LEU 71 3.704% * 0.0307% (0.41 1.0 0.02 1.15) = 0.031%
HB2 LEU 61 - HN ASP- 54 3.704% * 0.0225% (0.30 1.0 0.02 0.02) = 0.023%
HD2 LYS+ 20 - HN LEU 71 3.704% * 0.0191% (0.26 1.0 0.02 0.02) = 0.019%
HB3 LYS+ 66 - HN LEU 71 3.704% * 0.0171% (0.23 1.0 0.02 17.02) = 0.017%
QD1 LEU 71 - HN GLU- 8 3.704% * 0.0154% (0.21 1.0 0.02 0.02) = 0.015%
QB LYS+ 109 - HN GLU- 8 3.704% * 0.0154% (0.21 1.0 0.02 0.02) = 0.015%
HD2 LYS+ 20 - HN ASP- 54 3.704% * 0.0140% (0.19 1.0 0.02 0.02) = 0.014%
HB3 LEU 71 - HN GLU- 8 3.704% * 0.0134% (0.18 1.0 0.02 0.02) = 0.013%
HD2 LYS+ 34 - HN GLU- 8 3.704% * 0.0129% (0.17 1.0 0.02 0.02) = 0.013%
HB3 LYS+ 66 - HN ASP- 54 3.704% * 0.0125% (0.17 1.0 0.02 0.02) = 0.013%
HB2 LEU 37 - HN GLU- 8 3.704% * 0.0100% (0.13 1.0 0.02 0.02) = 0.010%
HB2 LEU 61 - HN GLU- 8 3.704% * 0.0069% (0.09 1.0 0.02 0.02) = 0.007%
HD2 LYS+ 20 - HN GLU- 8 3.704% * 0.0043% (0.06 1.0 0.02 1.58) = 0.004%
HB3 LYS+ 66 - HN GLU- 8 3.704% * 0.0038% (0.05 1.0 0.02 0.02) = 0.004%
Peak 573 (4.29, 8.09, 120.34 ppm):
24 chemical-shift based assignments, quality = 0.492, support = 1.14, residual support = 2.91:
HA LYS+ 109 - HN LEU 71 4.167% * 29.2595% (0.90 0.74 0.02) = 29.260% kept
HA ASP- 55 - HN ASP- 54 4.167% * 17.6960% (0.12 3.41 14.55) = 17.696% kept
HA LEU 35 - HN LEU 71 4.167% * 13.7610% (0.35 0.91 1.86) = 13.761% kept
HB2 SER 27 - HN ASP- 54 4.167% * 13.7026% (0.65 0.48 0.02) = 13.703% kept
HA VAL 82 - HN LEU 71 4.167% * 8.1818% (0.48 0.38 0.02) = 8.182% kept
HA ASP- 55 - HN LEU 71 4.167% * 8.0265% (0.16 1.13 0.89) = 8.026% kept
HA VAL 82 - HN ASP- 54 4.167% * 3.6371% (0.35 0.23 0.02) = 3.637% kept
HB THR 62 - HN ASP- 54 4.167% * 1.4678% (0.35 0.09 0.02) = 1.468% kept
HB2 SER 27 - HN LEU 71 4.167% * 0.7799% (0.89 0.02 0.02) = 0.780%
HA THR 111 - HN LEU 71 4.167% * 0.7010% (0.80 0.02 0.02) = 0.701%
HA LYS+ 109 - HN ASP- 54 4.167% * 0.5803% (0.66 0.02 0.02) = 0.580%
HA THR 111 - HN ASP- 54 4.167% * 0.5136% (0.58 0.02 0.02) = 0.514%
HB THR 62 - HN LEU 71 4.167% * 0.4252% (0.48 0.02 3.82) = 0.425%
HA LEU 35 - HN ASP- 54 4.167% * 0.2222% (0.25 0.02 0.02) = 0.222%
HA LYS+ 109 - HN GLU- 8 4.167% * 0.1779% (0.20 0.02 0.02) = 0.178%
HB2 SER 27 - HN GLU- 8 4.167% * 0.1752% (0.20 0.02 0.02) = 0.175%
HA THR 111 - HN GLU- 8 4.167% * 0.1575% (0.18 0.02 0.02) = 0.157%
HA SER 95 - HN LEU 71 4.167% * 0.1247% (0.14 0.02 0.02) = 0.125%
HA VAL 82 - HN GLU- 8 4.167% * 0.0955% (0.11 0.02 0.02) = 0.096%
HB THR 62 - HN GLU- 8 4.167% * 0.0955% (0.11 0.02 0.02) = 0.096%
HA SER 95 - HN ASP- 54 4.167% * 0.0914% (0.10 0.02 0.02) = 0.091%
HA LEU 35 - HN GLU- 8 4.167% * 0.0681% (0.08 0.02 0.02) = 0.068%
HA ASP- 55 - HN GLU- 8 4.167% * 0.0318% (0.04 0.02 0.02) = 0.032%
HA SER 95 - HN GLU- 8 4.167% * 0.0280% (0.03 0.02 0.02) = 0.028%
Peak 574 (7.66, 8.09, 120.34 ppm):
9 chemical-shift based assignments, quality = 0.81, support = 6.19, residual support = 31.2:
T HN GLY 72 - HN LEU 71 11.111% * 66.8536% (0.91 10.00 8.45 46.37) = 66.854% kept
T HN GLY 72 - HN ASP- 54 11.111% * 22.1916% (0.67 10.00 0.91 0.26) = 22.192% kept
HN LYS+ 33 - HN LEU 71 11.111% * 8.2253% (0.56 1.00 4.02 1.91) = 8.225% kept
T HN GLY 72 - HN GLU- 8 11.111% * 2.6642% (0.20 10.00 0.35 0.02) = 2.664% kept
HN LYS+ 33 - HN ASP- 54 11.111% * 0.0300% (0.41 1.00 0.02 0.02) = 0.030%
HN PHE 16 - HN LEU 71 11.111% * 0.0133% (0.18 1.00 0.02 0.81) = 0.013%
HN PHE 16 - HN ASP- 54 11.111% * 0.0098% (0.13 1.00 0.02 0.14) = 0.010%
HN LYS+ 33 - HN GLU- 8 11.111% * 0.0092% (0.13 1.00 0.02 0.02) = 0.009%
HN PHE 16 - HN GLU- 8 11.111% * 0.0030% (0.04 1.00 0.02 0.02) = 0.003%
Peak 575 (1.06, 8.09, 120.34 ppm):
12 chemical-shift based assignments, quality = 0.787, support = 4.69, residual support = 78.4:
QD2 LEU 71 - HN LEU 71 8.333% * 51.0003% (0.83 7.27 150.38) = 51.000% kept
QG2 THR 10 - HN LEU 71 8.333% * 22.3492% (0.90 2.93 5.44) = 22.349% kept
QD2 LEU 71 - HN ASP- 54 8.333% * 9.7116% (0.60 1.89 4.80) = 9.712% kept
HB3 LEU 50 - HN LEU 71 8.333% * 4.2092% (0.83 0.60 0.02) = 4.209% kept
QB ALA 81 - HN LEU 71 8.333% * 3.9923% (0.83 0.57 0.02) = 3.992% kept
QG2 THR 10 - HN ASP- 54 8.333% * 3.5974% (0.66 0.64 0.02) = 3.597% kept
QG2 THR 10 - HN GLU- 8 8.333% * 3.5170% (0.20 2.05 0.81) = 3.517% kept
HB3 LEU 50 - HN ASP- 54 8.333% * 1.4257% (0.60 0.28 0.02) = 1.426% kept
QB ALA 81 - HN ASP- 54 8.333% * 0.1029% (0.60 0.02 0.02) = 0.103%
QB ALA 81 - HN GLU- 8 8.333% * 0.0315% (0.19 0.02 0.02) = 0.032%
HB3 LEU 50 - HN GLU- 8 8.333% * 0.0315% (0.19 0.02 0.02) = 0.032%
QD2 LEU 71 - HN GLU- 8 8.333% * 0.0315% (0.19 0.02 0.02) = 0.032%
Peak 576 (2.45, 8.09, 120.34 ppm):
12 chemical-shift based assignments, quality = 0.361, support = 3.35, residual support = 23.0:
O HB3 ASP- 54 - HN ASP- 54 8.333% * 82.1646% (0.33 10.0 3.80 27.51) = 82.165% kept
HB3 ASP- 83 - HN ASP- 54 8.333% * 12.4736% (0.58 1.0 1.70 2.34) = 12.474% kept
HB3 ASP- 54 - HN LEU 71 8.333% * 2.3062% (0.45 1.0 0.41 4.80) = 2.306% kept
HB3 ASP- 90 - HN ASP- 54 8.333% * 1.8381% (0.44 1.0 0.34 0.02) = 1.838% kept
HB3 ASP- 83 - HN LEU 71 8.333% * 0.8395% (0.80 1.0 0.08 0.02) = 0.839%
HB3 ASP- 90 - HN LEU 71 8.333% * 0.1490% (0.60 1.0 0.02 0.02) = 0.149%
QB ASP- 15 - HN LEU 71 8.333% * 0.0641% (0.26 1.0 0.02 0.02) = 0.064%
QB ASP- 15 - HN ASP- 54 8.333% * 0.0469% (0.19 1.0 0.02 0.02) = 0.047%
HB3 ASP- 83 - HN GLU- 8 8.333% * 0.0449% (0.18 1.0 0.02 0.02) = 0.045%
HB3 ASP- 90 - HN GLU- 8 8.333% * 0.0335% (0.13 1.0 0.02 0.02) = 0.033%
HB3 ASP- 54 - HN GLU- 8 8.333% * 0.0252% (0.10 1.0 0.02 0.02) = 0.025%
QB ASP- 15 - HN GLU- 8 8.333% * 0.0144% (0.06 1.0 0.02 0.02) = 0.014%
Peak 579 (0.83, 8.09, 120.34 ppm):
33 chemical-shift based assignments, quality = 0.68, support = 4.6, residual support = 69.1:
HG LEU 71 - HN LEU 71 3.030% * 44.4694% (0.91 7.17 150.38) = 44.469% kept
HG LEU 71 - HN ASP- 54 3.030% * 16.7121% (0.67 3.68 4.80) = 16.712% kept
QG2 THR 10 - HN LEU 71 3.030% * 12.6289% (0.63 2.93 5.44) = 12.629% kept
QD1 LEU 68 - HN LEU 71 3.030% * 5.0954% (0.38 1.98 4.21) = 5.095% kept
QG2 ILE 79 - HN LEU 71 3.030% * 3.9130% (0.91 0.63 0.27) = 3.913% kept
QG2 ILE 9 - HN GLU- 8 3.030% * 3.3206% (0.17 2.95 4.85) = 3.321% kept
QD1 ILE 9 - HN GLU- 8 3.030% * 3.1009% (0.14 3.21 4.85) = 3.101% kept
QG2 ILE 79 - HN GLU- 8 3.030% * 2.6449% (0.20 1.90 6.28) = 2.645% kept
QG2 THR 10 - HN ASP- 54 3.030% * 2.0328% (0.46 0.64 0.02) = 2.033% kept
QG2 THR 10 - HN GLU- 8 3.030% * 1.9873% (0.14 2.05 0.81) = 1.987% kept
QG1 VAL 84 - HN ASP- 54 3.030% * 0.8181% (0.52 0.23 0.02) = 0.818%
QD1 LEU 68 - HN GLU- 8 3.030% * 0.8172% (0.08 1.41 0.02) = 0.817%
QD1 ILE 9 - HN LEU 71 3.030% * 0.7959% (0.63 0.19 0.02) = 0.796%
HG LEU 71 - HN GLU- 8 3.030% * 0.4348% (0.20 0.31 0.02) = 0.435%
QD2 LEU 61 - HN GLU- 8 3.030% * 0.1367% (0.08 0.26 0.02) = 0.137%
QG2 VAL 84 - HN LEU 71 3.030% * 0.1227% (0.90 0.02 0.02) = 0.123%
QG2 VAL 39 - HN LEU 71 3.030% * 0.1045% (0.77 0.02 7.47) = 0.105%
QG2 ILE 9 - HN LEU 71 3.030% * 0.1002% (0.74 0.02 0.02) = 0.100%
QG1 VAL 84 - HN LEU 71 3.030% * 0.0956% (0.70 0.02 0.02) = 0.096%
QG2 ILE 79 - HN ASP- 54 3.030% * 0.0909% (0.67 0.02 0.02) = 0.091%
QG2 VAL 84 - HN ASP- 54 3.030% * 0.0899% (0.66 0.02 0.02) = 0.090%
QG2 VAL 39 - HN ASP- 54 3.030% * 0.0766% (0.56 0.02 0.02) = 0.077%
QG2 ILE 9 - HN ASP- 54 3.030% * 0.0734% (0.54 0.02 0.02) = 0.073%
QD1 ILE 9 - HN ASP- 54 3.030% * 0.0630% (0.46 0.02 0.02) = 0.063%
QD2 LEU 61 - HN LEU 71 3.030% * 0.0470% (0.35 0.02 1.15) = 0.047%
QD2 LEU 37 - HN LEU 71 3.030% * 0.0427% (0.31 0.02 0.02) = 0.043%
QD1 LEU 68 - HN ASP- 54 3.030% * 0.0377% (0.28 0.02 0.02) = 0.038%
QD2 LEU 61 - HN ASP- 54 3.030% * 0.0344% (0.25 0.02 0.02) = 0.034%
QD2 LEU 37 - HN ASP- 54 3.030% * 0.0313% (0.23 0.02 0.02) = 0.031%
QG2 VAL 84 - HN GLU- 8 3.030% * 0.0276% (0.20 0.02 0.02) = 0.028%
QG2 VAL 39 - HN GLU- 8 3.030% * 0.0235% (0.17 0.02 0.02) = 0.023%
QG1 VAL 84 - HN GLU- 8 3.030% * 0.0215% (0.16 0.02 0.02) = 0.021%
QD2 LEU 37 - HN GLU- 8 3.030% * 0.0096% (0.07 0.02 0.02) = 0.010%
Peak 580 (1.58, 8.09, 120.34 ppm):
30 chemical-shift based assignments, quality = 0.696, support = 1.41, residual support = 2.7:
QD LYS+ 58 - HN LEU 71 3.333% * 19.6277% (0.92 1.75 2.65) = 19.628% kept
HG2 ARG+ 47 - HN LEU 71 3.333% * 16.3205% (0.92 1.45 7.38) = 16.321% kept
HB2 LEU 57 - HN LEU 71 3.333% * 13.9227% (0.89 1.28 0.17) = 13.923% kept
HB3 LYS+ 58 - HN LEU 71 3.333% * 13.7505% (0.41 2.76 2.65) = 13.750% kept
QD LYS+ 69 - HN LEU 71 3.333% * 8.3589% (0.38 1.80 2.65) = 8.359% kept
HG3 LYS+ 34 - HN LEU 71 3.333% * 5.5101% (0.85 0.53 0.02) = 5.510% kept
HB3 GLN 49 - HN LEU 71 3.333% * 5.1254% (0.56 0.75 0.02) = 5.125% kept
HB2 LEU 57 - HN ASP- 54 3.333% * 3.2497% (0.65 0.41 0.02) = 3.250% kept
QB ARG+ 115 - HN LEU 71 3.333% * 2.9789% (0.91 0.27 0.02) = 2.979% kept
QD LYS+ 66 - HN LEU 71 3.333% * 2.1044% (0.52 0.33 17.02) = 2.104% kept
HB3 GLN 49 - HN ASP- 54 3.333% * 1.9372% (0.41 0.39 0.02) = 1.937% kept
QD LYS+ 69 - HN ASP- 54 3.333% * 1.7249% (0.28 0.51 0.02) = 1.725% kept
HB3 LYS+ 58 - HN ASP- 54 3.333% * 1.6514% (0.30 0.45 0.02) = 1.651% kept
HB2 LEU 57 - HN GLU- 8 3.333% * 1.1117% (0.20 0.46 0.02) = 1.112% kept
HB3 LYS+ 58 - HN GLU- 8 3.333% * 0.7981% (0.09 0.71 0.02) = 0.798%
QD LYS+ 58 - HN GLU- 8 3.333% * 0.7249% (0.21 0.29 0.02) = 0.725%
HG2 ARG+ 47 - HN ASP- 54 3.333% * 0.1651% (0.67 0.02 0.02) = 0.165%
QD LYS+ 58 - HN ASP- 54 3.333% * 0.1647% (0.67 0.02 0.02) = 0.165%
QB ARG+ 115 - HN ASP- 54 3.333% * 0.1636% (0.67 0.02 0.02) = 0.164%
HG3 LYS+ 34 - HN ASP- 54 3.333% * 0.1524% (0.62 0.02 0.02) = 0.152%
QD LYS+ 66 - HN ASP- 54 3.333% * 0.0935% (0.38 0.02 0.02) = 0.093%
HB3 LEU 37 - HN LEU 71 3.333% * 0.0696% (0.28 0.02 0.02) = 0.070%
HB3 LEU 37 - HN ASP- 54 3.333% * 0.0510% (0.21 0.02 0.02) = 0.051%
HG2 ARG+ 47 - HN GLU- 8 3.333% * 0.0506% (0.21 0.02 0.02) = 0.051%
QB ARG+ 115 - HN GLU- 8 3.333% * 0.0502% (0.20 0.02 0.02) = 0.050%
HG3 LYS+ 34 - HN GLU- 8 3.333% * 0.0467% (0.19 0.02 0.02) = 0.047%
HB3 GLN 49 - HN GLU- 8 3.333% * 0.0307% (0.13 0.02 0.02) = 0.031%
QD LYS+ 66 - HN GLU- 8 3.333% * 0.0287% (0.12 0.02 0.02) = 0.029%
QD LYS+ 69 - HN GLU- 8 3.333% * 0.0208% (0.08 0.02 0.02) = 0.021%
HB3 LEU 37 - HN GLU- 8 3.333% * 0.0156% (0.06 0.02 0.02) = 0.016%
Peak 581 (2.91, 8.09, 120.34 ppm):
27 chemical-shift based assignments, quality = 0.646, support = 3.33, residual support = 23.1:
O HB2 ASP- 54 - HN ASP- 54 3.704% * 53.6424% (0.52 10.0 2.68 27.51) = 53.642% kept
HB2 ASP- 70 - HN LEU 71 3.704% * 28.2589% (0.89 1.0 6.11 28.09) = 28.259% kept
HB2 ASP- 70 - HN ASP- 54 3.704% * 5.8106% (0.65 1.0 1.72 3.43) = 5.811% kept
HE3 LYS+ 33 - HN LEU 71 3.704% * 3.0260% (0.67 1.0 0.87 1.91) = 3.026% kept
HB3 PHE 16 - HN LEU 71 3.704% * 2.8228% (0.83 1.0 0.66 0.81) = 2.823% kept
HB2 ASP- 30 - HN LEU 71 3.704% * 2.6589% (0.89 1.0 0.58 1.21) = 2.659% kept
HB2 ASP- 63 - HN LEU 71 3.704% * 1.5227% (0.89 1.0 0.33 4.11) = 1.523% kept
HB2 ASP- 54 - HN LEU 71 3.704% * 0.8713% (0.70 1.0 0.24 4.80) = 0.871%
HB2 ASP- 30 - HN ASP- 54 3.704% * 0.8330% (0.65 1.0 0.25 0.02) = 0.833%
HD3 ARG+ 74 - HN LEU 71 3.704% * 0.0939% (0.90 1.0 0.02 0.02) = 0.094%
HD3 ARG+ 74 - HN ASP- 54 3.704% * 0.0688% (0.66 1.0 0.02 0.02) = 0.069%
HB2 ASP- 63 - HN ASP- 54 3.704% * 0.0677% (0.65 1.0 0.02 0.02) = 0.068%
HB3 PHE 16 - HN ASP- 54 3.704% * 0.0629% (0.60 1.0 0.02 0.14) = 0.063%
HE3 LYS+ 33 - HN ASP- 54 3.704% * 0.0510% (0.49 1.0 0.02 0.02) = 0.051%
HD3 ARG+ 74 - HN GLU- 8 3.704% * 0.0211% (0.20 1.0 0.02 0.02) = 0.021%
HB2 ASP- 63 - HN GLU- 8 3.704% * 0.0208% (0.20 1.0 0.02 0.02) = 0.021%
HB2 ASP- 30 - HN GLU- 8 3.704% * 0.0208% (0.20 1.0 0.02 0.02) = 0.021%
HB2 ASP- 70 - HN GLU- 8 3.704% * 0.0208% (0.20 1.0 0.02 0.02) = 0.021%
HB3 PHE 16 - HN GLU- 8 3.704% * 0.0193% (0.19 1.0 0.02 0.02) = 0.019%
HE2 LYS+ 33 - HN LEU 71 3.704% * 0.0190% (0.18 1.0 0.02 1.91) = 0.019%
HE3 LYS+ 58 - HN LEU 71 3.704% * 0.0190% (0.18 1.0 0.02 2.65) = 0.019%
HB2 ASP- 54 - HN GLU- 8 3.704% * 0.0164% (0.16 1.0 0.02 0.02) = 0.016%
HE3 LYS+ 33 - HN GLU- 8 3.704% * 0.0156% (0.15 1.0 0.02 0.02) = 0.016%
HE2 LYS+ 33 - HN ASP- 54 3.704% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014%
HE3 LYS+ 58 - HN ASP- 54 3.704% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014%
HE2 LYS+ 33 - HN GLU- 8 3.704% * 0.0043% (0.04 1.0 0.02 0.02) = 0.004%
HE3 LYS+ 58 - HN GLU- 8 3.704% * 0.0043% (0.04 1.0 0.02 0.02) = 0.004%
Peak 582 (3.73, 8.09, 120.34 ppm):
6 chemical-shift based assignments, quality = 0.104, support = 4.0, residual support = 19.8:
O HA2 GLY 53 - HN ASP- 54 16.667% * 95.2813% (0.10 10.0 4.18 20.75) = 95.281% kept
HA2 GLY 53 - HN LEU 71 16.667% * 3.4287% (0.14 1.0 0.53 1.57) = 3.429% kept
HA2 GLY 40 - HN LEU 71 16.667% * 0.6442% (0.70 1.0 0.02 0.74) = 0.644%
HA2 GLY 40 - HN ASP- 54 16.667% * 0.4719% (0.52 1.0 0.02 0.02) = 0.472%
HA2 GLY 40 - HN GLU- 8 16.667% * 0.1447% (0.16 1.0 0.02 0.02) = 0.145%
HA2 GLY 53 - HN GLU- 8 16.667% * 0.0292% (0.03 1.0 0.02 0.02) = 0.029%
Peak 583 (0.64, 8.09, 120.34 ppm):
15 chemical-shift based assignments, quality = 0.556, support = 1.28, residual support = 1.33:
QG1 VAL 4 - HN LEU 71 6.667% * 38.8293% (0.89 1.12 0.36) = 38.829% kept
QG2 THR 10 - HN LEU 71 6.667% * 20.3778% (0.18 2.93 5.44) = 20.378% kept
QB ALA 24 - HN LEU 71 6.667% * 16.7345% (0.67 0.64 0.14) = 16.735% kept
QD1 LEU 31 - HN LEU 71 6.667% * 6.1067% (0.35 0.45 0.02) = 6.107% kept
QD1 ILE 48 - HN LEU 71 6.667% * 5.4755% (0.48 0.29 0.47) = 5.476% kept
QG2 THR 10 - HN ASP- 54 6.667% * 3.2801% (0.13 0.64 0.02) = 3.280% kept
QG2 THR 10 - HN GLU- 8 6.667% * 3.2067% (0.04 2.05 0.81) = 3.207% kept
QG1 VAL 4 - HN GLU- 8 6.667% * 2.5195% (0.20 0.32 0.02) = 2.519% kept
QD1 ILE 48 - HN ASP- 54 6.667% * 1.2705% (0.35 0.09 0.02) = 1.271% kept
QD1 LEU 31 - HN GLU- 8 6.667% * 0.9061% (0.08 0.30 0.02) = 0.906%
QG1 VAL 4 - HN ASP- 54 6.667% * 0.5093% (0.65 0.02 0.02) = 0.509%
QB ALA 24 - HN ASP- 54 6.667% * 0.3832% (0.49 0.02 0.02) = 0.383%
QD1 LEU 31 - HN ASP- 54 6.667% * 0.1981% (0.25 0.02 0.02) = 0.198%
QB ALA 24 - HN GLU- 8 6.667% * 0.1175% (0.15 0.02 0.02) = 0.117%
QD1 ILE 48 - HN GLU- 8 6.667% * 0.0851% (0.11 0.02 0.02) = 0.085%
Peak 584 (8.09, 8.09, 120.34 ppm):
3 diagonal assignments:
HN LEU 71 - HN LEU 71 (0.91) kept
HN ASP- 54 - HN ASP- 54 (0.49) kept
HN GLU- 8 - HN GLU- 8 (0.05) kept
Peak 586 (3.21, 7.95, 120.51 ppm):
1 chemical-shift based assignment, quality = 0.162, support = 1.0, residual support = 7.0:
O QB TRP 117 - HN TRP 117 100.000% *100.0000% (0.16 10.0 1.00 7.00) = 100.000% kept
Peak 587 (4.25, 7.95, 120.51 ppm):
9 chemical-shift based assignments, quality = 0.0488, support = 0.97, residual support = 0.941:
O HA ALA 116 - HN TRP 117 11.111% * 97.0102% (0.05 10.0 1.00 0.97) = 97.010% kept
HA GLU- 94 - HN TRP 117 11.111% * 0.6162% (0.16 1.0 0.02 0.02) = 0.616%
HA MET 26 - HN TRP 117 11.111% * 0.6162% (0.16 1.0 0.02 0.02) = 0.616%
HA LEU 71 - HN TRP 117 11.111% * 0.5638% (0.15 1.0 0.02 0.02) = 0.564%
HA GLU- 101 - HN TRP 117 11.111% * 0.4565% (0.12 1.0 0.02 0.02) = 0.456%
HA GLU- 3 - HN TRP 117 11.111% * 0.2584% (0.07 1.0 0.02 0.02) = 0.258%
HA LEU 35 - HN TRP 117 11.111% * 0.2144% (0.06 1.0 0.02 0.02) = 0.214%
HB THR 62 - HN TRP 117 11.111% * 0.1400% (0.04 1.0 0.02 0.02) = 0.140%
HB THR 85 - HN TRP 117 11.111% * 0.1244% (0.03 1.0 0.02 0.02) = 0.124%
Not enough quality.
Peak unassigned.
Peak 588 (7.23, 7.95, 120.51 ppm):
1 chemical-shift based assignment, quality = 0.0923, support = 0.02, residual support = 0.02:
HN MET 46 - HN TRP 117 100.000% *100.0000% (0.09 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 589 (4.66, 7.95, 120.51 ppm):
7 chemical-shift based assignments, quality = 0.115, support = 0.02, residual support = 0.02:
HA LEU 61 - HN TRP 117 14.286% * 22.6045% (0.15 0.02 0.02) = 22.605% kept
HA SER 67 - HN TRP 117 14.286% * 22.6045% (0.15 0.02 0.02) = 22.605% kept
HA ARG+ 47 - HN TRP 117 14.286% * 17.7814% (0.12 0.02 0.02) = 17.781% kept
HA MET 18 - HN TRP 117 14.286% * 14.8522% (0.10 0.02 0.02) = 14.852% kept
HA PRO 17 - HN TRP 117 14.286% * 8.3528% (0.06 0.02 0.02) = 8.353% kept
HA SER 27 - HN TRP 117 14.286% * 8.3528% (0.06 0.02 0.02) = 8.353% kept
HA ASP- 15 - HN TRP 117 14.286% * 5.4517% (0.04 0.02 0.02) = 5.452% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 590 (7.95, 7.95, 120.51 ppm):
1 diagonal assignment:
HN TRP 117 - HN TRP 117 (0.15) kept
Peak 591 (1.50, 7.55, 120.06 ppm):
7 chemical-shift based assignments, quality = 0.436, support = 6.79, residual support = 74.6:
O HB2 LYS+ 21 - HN LYS+ 21 14.286% * 63.8900% (0.43 10.0 8.13 96.35) = 63.890% kept
HG12 ILE 9 - HN LYS+ 21 14.286% * 13.6006% (0.70 1.0 2.61 0.96) = 13.601% kept
QD LYS+ 21 - HN LYS+ 21 14.286% * 13.4001% (0.21 1.0 8.54 96.35) = 13.400% kept
QD LYS+ 32 - HN LYS+ 21 14.286% * 4.8026% (0.37 1.0 1.75 0.85) = 4.803% kept
HB3 LYS+ 58 - HN LYS+ 21 14.286% * 1.8721% (0.67 1.0 0.37 0.02) = 1.872% kept
HB3 ARG+ 47 - HN LYS+ 21 14.286% * 1.4376% (0.75 1.0 0.26 0.12) = 1.438% kept
QG LYS+ 33 - HN LYS+ 21 14.286% * 0.9970% (0.75 1.0 0.18 0.02) = 0.997%
Peak 592 (4.52, 7.55, 120.06 ppm):
12 chemical-shift based assignments, quality = 0.536, support = 8.28, residual support = 98.9:
O HA LYS+ 20 - HN LYS+ 21 8.333% * 80.9095% (0.52 10.0 9.88 122.22) = 80.909% kept
HA PRO 23 - HN LYS+ 21 8.333% * 10.7227% (0.70 1.0 1.97 0.11) = 10.723% kept
HA ASP- 93 - HN LYS+ 21 8.333% * 5.3132% (0.55 1.0 1.24 0.14) = 5.313% kept
HA MET 96 - HN LYS+ 21 8.333% * 1.2142% (0.46 1.0 0.34 0.02) = 1.214% kept
HB THR 11 - HN LYS+ 21 8.333% * 1.1831% (0.65 1.0 0.23 0.02) = 1.183% kept
HA PHE 91 - HN LYS+ 21 8.333% * 0.3435% (0.46 1.0 0.10 0.02) = 0.343%
HA THR 41 - HN LYS+ 21 8.333% * 0.1155% (0.74 1.0 0.02 0.02) = 0.115%
HA SER 45 - HN LYS+ 21 8.333% * 0.0762% (0.49 1.0 0.02 0.02) = 0.076%
HA THR 14 - HN LYS+ 21 8.333% * 0.0484% (0.31 1.0 0.02 0.02) = 0.048%
HA ASP- 90 - HN LYS+ 21 8.333% * 0.0294% (0.19 1.0 0.02 0.02) = 0.029%
HA TYR 100 - HN LYS+ 21 8.333% * 0.0262% (0.17 1.0 0.02 4.52) = 0.026%
HA THR 62 - HN LYS+ 21 8.333% * 0.0182% (0.12 1.0 0.02 0.02) = 0.018%
Peak 593 (1.31, 7.55, 120.06 ppm):
11 chemical-shift based assignments, quality = 0.62, support = 7.69, residual support = 93.7:
O HB3 LYS+ 21 - HN LYS+ 21 9.091% * 61.9810% (0.74 10.0 8.00 96.35) = 61.981% kept
HG2 LYS+ 20 - HN LYS+ 21 9.091% * 20.3216% (0.55 1.0 8.85 122.22) = 20.322% kept
QG LYS+ 21 - HN LYS+ 21 9.091% * 9.0328% (0.26 1.0 8.38 96.35) = 9.033% kept
QG2 THR 10 - HN LYS+ 21 9.091% * 3.9801% (0.28 1.0 3.42 1.14) = 3.980% kept
HG12 ILE 48 - HN LYS+ 21 9.091% * 1.8726% (0.52 1.0 0.86 22.04) = 1.873% kept
HB3 LEU 31 - HN LYS+ 21 9.091% * 1.1918% (0.17 1.0 1.69 2.21) = 1.192% kept
QG LYS+ 92 - HN LYS+ 21 9.091% * 1.0356% (0.49 1.0 0.51 0.26) = 1.036% kept
HB3 LYS+ 58 - HN LYS+ 21 9.091% * 0.5048% (0.32 1.0 0.37 0.02) = 0.505%
HG3 LYS+ 58 - HN LYS+ 21 9.091% * 0.0409% (0.49 1.0 0.02 0.02) = 0.041%
QG LYS+ 120 - HN LYS+ 21 9.091% * 0.0195% (0.23 1.0 0.02 0.02) = 0.020%
HB3 LEU 35 - HN LYS+ 21 9.091% * 0.0195% (0.23 1.0 0.02 0.02) = 0.020%
Peak 594 (1.12, 7.55, 120.06 ppm):
9 chemical-shift based assignments, quality = 0.641, support = 8.31, residual support = 88.8:
HB3 LYS+ 20 - HN LYS+ 21 11.111% * 51.5626% (0.75 11.15 122.22) = 51.563% kept
HG3 LYS+ 20 - HN LYS+ 21 11.111% * 20.9211% (0.37 9.21 122.22) = 20.921% kept
QG2 THR 10 - HN LYS+ 21 11.111% * 13.9563% (0.66 3.42 1.14) = 13.956% kept
HB3 LEU 68 - HN LYS+ 21 11.111% * 5.8321% (0.70 1.35 0.18) = 5.832% kept
HG3 ARG+ 78 - HN LYS+ 21 11.111% * 5.2163% (0.70 1.21 0.02) = 5.216% kept
HG3 LYS+ 32 - HN LYS+ 21 11.111% * 1.2837% (0.15 1.39 0.85) = 1.284% kept
QG2 THR 2 - HN LYS+ 21 11.111% * 1.1014% (0.75 0.24 0.02) = 1.101% kept
QG2 THR 14 - HN LYS+ 21 11.111% * 0.0915% (0.74 0.02 0.02) = 0.091%
QG2 THR 11 - HN LYS+ 21 11.111% * 0.0350% (0.28 0.02 0.02) = 0.035%
Peak 595 (7.55, 7.55, 120.06 ppm):
1 diagonal assignment:
HN LYS+ 21 - HN LYS+ 21 (0.58) kept
Peak 596 (5.38, 7.55, 120.06 ppm):
2 chemical-shift based assignments, quality = 0.642, support = 8.35, residual support = 93.6:
O HA LYS+ 21 - HN LYS+ 21 50.000% * 97.0657% (0.65 10.0 8.55 96.35) = 97.066% kept
HA TYR 5 - HN LYS+ 21 50.000% * 2.9343% (0.26 1.0 1.54 3.09) = 2.934% kept
Peak 597 (1.78, 7.55, 120.06 ppm):
7 chemical-shift based assignments, quality = 0.739, support = 8.78, residual support = 119.8:
HD2 LYS+ 20 - HN LYS+ 21 14.286% * 97.9838% (0.75 8.95 122.22) = 97.984% kept
QB GLU- 3 - HN LYS+ 21 14.286% * 1.1705% (0.60 0.13 0.02) = 1.170% kept
QB ARG+ 78 - HN LYS+ 21 14.286% * 0.2693% (0.21 0.09 0.02) = 0.269%
HB3 LYS+ 66 - HN LYS+ 21 14.286% * 0.2164% (0.74 0.02 0.02) = 0.216%
HB2 LEU 61 - HN LYS+ 21 14.286% * 0.2164% (0.74 0.02 0.02) = 0.216%
QD1 LEU 71 - HN LYS+ 21 14.286% * 0.0753% (0.26 0.02 0.02) = 0.075%
QB LYS+ 109 - HN LYS+ 21 14.286% * 0.0682% (0.23 0.02 0.02) = 0.068%
Peak 598 (8.73, 7.55, 120.06 ppm):
2 chemical-shift based assignments, quality = 0.642, support = 10.5, residual support = 111.9:
T HN LYS+ 20 - HN LYS+ 21 50.000% * 91.5022% (0.65 10.00 11.30 122.22) = 91.502% kept
HN LYS+ 32 - HN LYS+ 21 50.000% * 8.4978% (0.52 1.00 2.35 0.85) = 8.498% kept
Peak 599 (8.53, 7.55, 120.06 ppm):
1 chemical-shift based assignment, quality = 0.727, support = 8.87, residual support = 69.4:
T HN TYR 22 - HN LYS+ 21 100.000% *100.0000% (0.73 10.00 8.87 69.36) = 100.000% kept
Peak 600 (2.88, 7.55, 120.06 ppm):
4 chemical-shift based assignments, quality = 0.677, support = 2.98, residual support = 5.59:
HB3 TYR 100 - HN LYS+ 21 25.000% * 53.6602% (0.73 3.21 4.52) = 53.660% kept
HB2 ASP- 83 - HN LYS+ 21 25.000% * 43.0264% (0.65 2.86 7.34) = 43.026% kept
HE3 LYS+ 33 - HN LYS+ 21 25.000% * 3.2363% (0.19 0.75 0.02) = 3.236% kept
HB2 ASP- 54 - HN LYS+ 21 25.000% * 0.0771% (0.17 0.02 0.02) = 0.077%
Peak 602 (4.94, 7.55, 120.06 ppm):
3 chemical-shift based assignments, quality = 0.606, support = 6.62, residual support = 14.3:
HA GLU- 19 - HN LYS+ 21 33.333% * 55.7332% (0.70 8.01 11.31) = 55.733% kept
HA ILE 48 - HN LYS+ 21 33.333% * 27.7847% (0.60 4.60 22.04) = 27.785% kept
HA ASP- 6 - HN LYS+ 21 33.333% * 16.4821% (0.31 5.32 11.29) = 16.482% kept
Peak 604 (8.90, 7.55, 120.06 ppm):
2 chemical-shift based assignments, quality = 0.493, support = 5.89, residual support = 12.2:
HN LEU 7 - HN LYS+ 21 50.000% * 72.3280% (0.40 7.55 16.55) = 72.328% kept
HN VAL 43 - HN LYS+ 21 50.000% * 27.6720% (0.75 1.53 0.98) = 27.672% kept
Peak 605 (2.00, 7.55, 120.06 ppm):
13 chemical-shift based assignments, quality = 0.677, support = 2.86, residual support = 5.71:
HB2 GLU- 19 - HN LYS+ 21 7.692% * 47.5608% (0.71 3.96 11.31) = 47.561% kept
HB ILE 9 - HN LYS+ 21 7.692% * 31.7327% (0.75 2.52 0.96) = 31.733% kept
HB3 LYS+ 34 - HN LYS+ 21 7.692% * 12.0265% (0.70 1.03 0.13) = 12.027% kept
HB ILE 79 - HN LYS+ 21 7.692% * 3.4464% (0.26 0.80 0.02) = 3.446% kept
QB MET 18 - HN LYS+ 21 7.692% * 2.3239% (0.17 0.82 0.28) = 2.324% kept
QB LYS+ 99 - HN LYS+ 21 7.692% * 1.8316% (0.26 0.42 0.02) = 1.832% kept
QG MET 102 - HN LYS+ 21 7.692% * 0.2535% (0.75 0.02 0.02) = 0.253%
HB3 MET 26 - HN LYS+ 21 7.692% * 0.2204% (0.65 0.02 0.02) = 0.220%
HG3 MET 46 - HN LYS+ 21 7.692% * 0.2204% (0.65 0.02 0.02) = 0.220%
HG3 GLU- 60 - HN LYS+ 21 7.692% * 0.1745% (0.52 0.02 0.02) = 0.174%
HG2 PRO 17 - HN LYS+ 21 7.692% * 0.1044% (0.31 0.02 0.02) = 0.104%
HB VAL 114 - HN LYS+ 21 7.692% * 0.0706% (0.21 0.02 0.02) = 0.071%
HB VAL 97 - HN LYS+ 21 7.692% * 0.0344% (0.10 0.02 0.02) = 0.034%
Peak 606 (1.87, 8.49, 119.92 ppm):
11 chemical-shift based assignments, quality = 0.956, support = 4.83, residual support = 52.7:
O QB GLU- 60 - HN GLU- 60 9.091% * 79.6915% (0.98 10.0 5.00 65.36) = 79.692% kept
HB2 LYS+ 58 - HN GLU- 60 9.091% * 17.2193% (0.88 1.0 4.82 3.58) = 17.219% kept
HB VAL 82 - HN GLU- 60 9.091% * 1.5492% (0.52 1.0 0.74 0.02) = 1.549% kept
HB2 LYS+ 69 - HN GLU- 60 9.091% * 1.2204% (0.98 1.0 0.31 0.02) = 1.220% kept
QB GLU- 98 - HN GLU- 60 9.091% * 0.0666% (0.82 1.0 0.02 0.02) = 0.067%
HB VAL 39 - HN GLU- 60 9.091% * 0.0547% (0.68 1.0 0.02 0.02) = 0.055%
QB GLU- 89 - HN GLU- 60 9.091% * 0.0483% (0.60 1.0 0.02 0.02) = 0.048%
HG3 PRO 17 - HN GLU- 60 9.091% * 0.0451% (0.56 1.0 0.02 0.02) = 0.045%
QB LYS+ 32 - HN GLU- 60 9.091% * 0.0419% (0.52 1.0 0.02 0.02) = 0.042%
QB GLU- 101 - HN GLU- 60 9.091% * 0.0357% (0.44 1.0 0.02 0.02) = 0.036%
HG3 GLU- 3 - HN GLU- 60 9.091% * 0.0272% (0.34 1.0 0.02 0.02) = 0.027%
Peak 607 (3.68, 8.49, 119.92 ppm):
2 chemical-shift based assignments, quality = 0.964, support = 3.82, residual support = 23.0:
O HA2 GLY 59 - HN GLU- 60 50.000% * 99.9116% (0.96 10.0 3.82 23.03) = 99.912% kept
HA VAL 43 - HN GLU- 60 50.000% * 0.0884% (0.85 1.0 0.02 0.02) = 0.088%
Peak 608 (4.41, 8.49, 119.92 ppm):
10 chemical-shift based assignments, quality = 0.955, support = 3.76, residual support = 22.0:
O HA1 GLY 59 - HN GLU- 60 10.000% * 95.2035% (0.98 10.0 3.84 23.03) = 95.204% kept
HA LYS+ 58 - HN GLU- 60 10.000% * 2.6982% (0.15 1.0 3.67 3.58) = 2.698% kept
HA GLN 56 - HN GLU- 60 10.000% * 1.6959% (0.98 1.0 0.36 0.02) = 1.696% kept
HB THR 42 - HN GLU- 60 10.000% * 0.0856% (0.88 1.0 0.02 0.02) = 0.086%
HA SER 113 - HN GLU- 60 10.000% * 0.0729% (0.75 1.0 0.02 0.02) = 0.073%
HA SER 103 - HN GLU- 60 10.000% * 0.0617% (0.64 1.0 0.02 0.02) = 0.062%
HA TYR 107 - HN GLU- 60 10.000% * 0.0579% (0.60 1.0 0.02 0.02) = 0.058%
HA ASP- 70 - HN GLU- 60 10.000% * 0.0540% (0.56 1.0 0.02 0.02) = 0.054%
HA ASP- 30 - HN GLU- 60 10.000% * 0.0464% (0.48 1.0 0.02 0.02) = 0.046%
HA ARG+ 110 - HN GLU- 60 10.000% * 0.0238% (0.25 1.0 0.02 0.02) = 0.024%
Peak 609 (8.49, 8.49, 119.92 ppm):
1 diagonal assignment:
HN GLU- 60 - HN GLU- 60 (0.95) kept
Peak 610 (4.88, 8.49, 119.92 ppm):
4 chemical-shift based assignments, quality = 0.675, support = 4.66, residual support = 65.3:
O HA GLU- 60 - HN GLU- 60 25.000% * 99.8490% (0.68 10.0 4.67 65.36) = 99.849% kept
HA ASP- 83 - HN GLU- 60 25.000% * 0.0882% (0.60 1.0 0.02 0.02) = 0.088%
HA ASP- 54 - HN GLU- 60 25.000% * 0.0404% (0.27 1.0 0.02 0.02) = 0.040%
HA ILE 79 - HN GLU- 60 25.000% * 0.0224% (0.15 1.0 0.02 0.02) = 0.022%
Peak 611 (2.03, 8.49, 119.92 ppm):
13 chemical-shift based assignments, quality = 0.74, support = 4.15, residual support = 59.0:
HG3 GLU- 60 - HN GLU- 60 7.692% * 90.1698% (0.79 4.58 65.36) = 90.170% kept
HB ILE 9 - HN GLU- 60 7.692% * 3.8674% (0.37 0.42 0.82) = 3.867% kept
HG3 GLN 49 - HN GLU- 60 7.692% * 2.3799% (0.64 0.15 1.12) = 2.380% kept
HB ILE 79 - HN GLU- 60 7.692% * 0.4903% (0.98 0.02 0.02) = 0.490%
QB LYS+ 99 - HN GLU- 60 7.692% * 0.4903% (0.98 0.02 0.02) = 0.490%
HB VAL 114 - HN GLU- 60 7.692% * 0.4903% (0.98 0.02 0.02) = 0.490%
QB MET 18 - HN GLU- 60 7.692% * 0.4816% (0.96 0.02 0.02) = 0.482%
HB VAL 97 - HN GLU- 60 7.692% * 0.4407% (0.88 0.02 0.02) = 0.441%
QG MET 96 - HN GLU- 60 7.692% * 0.4104% (0.82 0.02 0.02) = 0.410%
HG3 MET 46 - HN GLU- 60 7.692% * 0.2980% (0.60 0.02 0.02) = 0.298%
HB3 LYS+ 34 - HN GLU- 60 7.692% * 0.2585% (0.52 0.02 0.02) = 0.259%
QG MET 102 - HN GLU- 60 7.692% * 0.1366% (0.27 0.02 0.02) = 0.137%
HB2 GLU- 19 - HN GLU- 60 7.692% * 0.0861% (0.17 0.02 0.02) = 0.086%
Peak 612 (2.34, 8.49, 119.92 ppm):
1 chemical-shift based assignment, quality = 0.95, support = 4.74, residual support = 65.4:
HG2 GLU- 60 - HN GLU- 60 100.000% *100.0000% (0.95 4.74 65.36) = 100.000% kept
Peak 614 (6.89, 8.49, 119.92 ppm):
3 chemical-shift based assignments, quality = 0.93, support = 4.18, residual support = 23.0:
T HN GLY 59 - HN GLU- 60 33.333% * 99.9527% (0.93 10.00 4.18 23.03) = 99.953% kept
HD22 ASN 88 - HN GLU- 60 33.333% * 0.0263% (0.25 1.00 0.02 0.24) = 0.026%
HE22 GLN 56 - HN GLU- 60 33.333% * 0.0209% (0.19 1.00 0.02 0.02) = 0.021%
Peak 615 (0.79, 8.49, 119.92 ppm):
4 chemical-shift based assignments, quality = 0.581, support = 4.44, residual support = 13.2:
QG2 THR 10 - HN GLU- 60 25.000% * 62.5288% (0.54 6.02 15.52) = 62.529% kept
QD2 LEU 7 - HN GLU- 60 25.000% * 15.1698% (0.93 0.85 4.07) = 15.170% kept
QD2 LEU 61 - HN GLU- 60 25.000% * 14.6267% (0.22 3.50 19.79) = 14.627% kept
QD2 LEU 28 - HN GLU- 60 25.000% * 7.6746% (0.88 0.46 0.02) = 7.675% kept
Peak 616 (1.03, 8.49, 119.92 ppm):
7 chemical-shift based assignments, quality = 0.881, support = 4.94, residual support = 12.5:
QG2 THR 10 - HN GLU- 60 14.286% * 76.0581% (0.98 6.02 15.52) = 76.058% kept
QG2 THR 62 - HN GLU- 60 14.286% * 16.0008% (0.68 1.84 4.06) = 16.001% kept
QG2 THR 106 - HN GLU- 60 14.286% * 5.1929% (0.40 1.00 0.21) = 5.193% kept
HB3 LEU 50 - HN GLU- 60 14.286% * 1.3381% (0.19 0.53 2.68) = 1.338% kept
QD2 LEU 71 - HN GLU- 60 14.286% * 1.3025% (0.19 0.52 0.02) = 1.303% kept
QG1 VAL 38 - HN GLU- 60 14.286% * 0.0632% (0.25 0.02 0.02) = 0.063%
QG1 VAL 43 - HN GLU- 60 14.286% * 0.0444% (0.17 0.02 0.02) = 0.044%
Peak 617 (0.13, 8.49, 119.92 ppm):
1 chemical-shift based assignment, quality = 0.908, support = 4.88, residual support = 8.74:
QD2 LEU 57 - HN GLU- 60 100.000% *100.0000% (0.91 4.88 8.74) = 100.000% kept
Peak 618 (1.58, 8.49, 119.92 ppm):
10 chemical-shift based assignments, quality = 0.817, support = 2.41, residual support = 5.41:
HB2 LEU 57 - HN GLU- 60 10.000% * 38.1772% (0.91 2.55 8.74) = 38.177% kept
QD LYS+ 58 - HN GLU- 60 10.000% * 37.7104% (0.98 2.33 3.58) = 37.710% kept
HB3 LYS+ 58 - HN GLU- 60 10.000% * 20.2540% (0.45 2.76 3.58) = 20.254% kept
QD LYS+ 69 - HN GLU- 60 10.000% * 2.0165% (0.48 0.26 0.02) = 2.017% kept
QD LYS+ 66 - HN GLU- 60 10.000% * 0.6410% (0.48 0.08 0.02) = 0.641%
HG2 ARG+ 47 - HN GLU- 60 10.000% * 0.3220% (0.98 0.02 0.02) = 0.322%
HG3 LYS+ 34 - HN GLU- 60 10.000% * 0.3135% (0.95 0.02 0.02) = 0.313%
QB ARG+ 115 - HN GLU- 60 10.000% * 0.3135% (0.95 0.02 0.02) = 0.313%
HB3 GLN 49 - HN GLU- 60 10.000% * 0.1709% (0.52 0.02 1.12) = 0.171%
HB3 LEU 37 - HN GLU- 60 10.000% * 0.0810% (0.25 0.02 0.02) = 0.081%
Peak 619 (3.33, 8.80, 119.90 ppm):
4 chemical-shift based assignments, quality = 0.57, support = 3.15, residual support = 19.4:
QB TYR 77 - HN ARG+ 78 25.000% * 64.5163% (0.61 4.28 29.94) = 64.516% kept
HD2 ARG+ 74 - HN ARG+ 78 25.000% * 17.9717% (0.57 1.27 0.35) = 17.972% kept
HA ARG+ 74 - HN ARG+ 78 25.000% * 11.1535% (0.53 0.85 0.35) = 11.153% kept
HB2 HIS 80 - HN ARG+ 78 25.000% * 6.3585% (0.25 1.04 0.31) = 6.359% kept
Peak 620 (8.80, 8.80, 119.90 ppm):
1 diagonal assignment:
HN ARG+ 78 - HN ARG+ 78 (0.59) kept
Peak 621 (4.44, 8.80, 119.90 ppm):
6 chemical-shift based assignments, quality = 0.65, support = 4.2, residual support = 29.5:
O HA TYR 77 - HN ARG+ 78 16.667% * 98.3811% (0.65 10.0 4.26 29.94) = 98.381% kept
HA MET 102 - HN ARG+ 78 16.667% * 1.5077% (0.48 1.0 0.42 0.02) = 1.508% kept
HA TYR 107 - HN ARG+ 78 16.667% * 0.0373% (0.25 1.0 0.02 0.02) = 0.037%
HA SER 103 - HN ARG+ 78 16.667% * 0.0339% (0.22 1.0 0.02 0.02) = 0.034%
HA SER 113 - HN ARG+ 78 16.667% * 0.0248% (0.16 1.0 0.02 0.02) = 0.025%
HB THR 42 - HN ARG+ 78 16.667% * 0.0153% (0.10 1.0 0.02 0.02) = 0.015%
Peak 622 (1.76, 8.80, 119.90 ppm):
10 chemical-shift based assignments, quality = 0.586, support = 4.44, residual support = 46.4:
O QB ARG+ 78 - HN ARG+ 78 10.000% * 88.4160% (0.61 10.0 4.85 52.34) = 88.416% kept
HB2 LEU 61 - HN ARG+ 78 10.000% * 5.3450% (0.40 1.0 1.84 1.93) = 5.345% kept
HB3 LEU 71 - HN ARG+ 78 10.000% * 3.9748% (0.48 1.0 1.14 1.04) = 3.975% kept
QD1 LEU 71 - HN ARG+ 78 10.000% * 1.1477% (0.64 1.0 0.25 1.04) = 1.148% kept
HD2 LYS+ 20 - HN ARG+ 78 10.000% * 0.8607% (0.27 1.0 0.44 0.02) = 0.861%
QB LYS+ 109 - HN ARG+ 78 10.000% * 0.0906% (0.62 1.0 0.02 0.02) = 0.091%
HD2 LYS+ 34 - HN ARG+ 78 10.000% * 0.0658% (0.45 1.0 0.02 0.02) = 0.066%
HB2 LEU 37 - HN ARG+ 78 10.000% * 0.0466% (0.32 1.0 0.02 0.02) = 0.047%
HB3 LYS+ 66 - HN ARG+ 78 10.000% * 0.0359% (0.25 1.0 0.02 0.26) = 0.036%
QB GLU- 3 - HN ARG+ 78 10.000% * 0.0168% (0.12 1.0 0.02 0.02) = 0.017%
Peak 623 (6.93, 8.80, 119.90 ppm):
3 chemical-shift based assignments, quality = 0.63, support = 3.86, residual support = 21.8:
QD TYR 77 - HN ARG+ 78 33.333% * 72.0644% (0.65 4.87 29.94) = 72.064% kept
QD TYR 22 - HN ARG+ 78 33.333% * 20.2593% (0.65 1.37 0.94) = 20.259% kept
HD22 ASN 88 - HN ARG+ 78 33.333% * 7.6763% (0.35 0.98 0.39) = 7.676% kept
Peak 624 (9.78, 8.80, 119.90 ppm):
1 chemical-shift based assignment, quality = 0.636, support = 5.57, residual support = 26.8:
T HN PHE 51 - HN ARG+ 78 100.000% *100.0000% (0.64 10.00 5.57 26.76) = 100.000% kept
Peak 625 (2.98, 8.80, 119.90 ppm):
7 chemical-shift based assignments, quality = 0.436, support = 1.32, residual support = 0.632:
HB2 ASP- 52 - HN ARG+ 78 14.286% * 64.0240% (0.45 1.81 0.98) = 64.024% kept
HD3 ARG+ 47 - HN ARG+ 78 14.286% * 16.3024% (0.32 0.65 0.02) = 16.302% kept
HE2 LYS+ 32 - HN ARG+ 78 14.286% * 14.0999% (0.62 0.29 0.02) = 14.100% kept
HB2 TYR 100 - HN ARG+ 78 14.286% * 4.0328% (0.13 0.40 0.02) = 4.033% kept
HB3 PHE 91 - HN ARG+ 78 14.286% * 0.9938% (0.64 0.02 0.02) = 0.994%
HB2 ASP- 55 - HN ARG+ 78 14.286% * 0.3178% (0.20 0.02 0.02) = 0.318%
HG2 MET 26 - HN ARG+ 78 14.286% * 0.2293% (0.15 0.02 0.02) = 0.229%
Peak 626 (5.70, 8.80, 119.90 ppm):
1 chemical-shift based assignment, quality = 0.654, support = 5.61, residual support = 52.3:
O HA ARG+ 78 - HN ARG+ 78 100.000% *100.0000% (0.65 10.0 5.61 52.34) = 100.000% kept
Peak 627 (2.73, 8.80, 119.90 ppm):
3 chemical-shift based assignments, quality = 0.446, support = 4.45, residual support = 19.6:
HB3 PHE 51 - HN ARG+ 78 33.333% * 66.9665% (0.48 5.37 26.76) = 66.967% kept
HB2 TYR 5 - HN ARG+ 78 33.333% * 29.4110% (0.40 2.82 5.59) = 29.411% kept
HB2 ASP- 93 - HN ARG+ 78 33.333% * 3.6225% (0.22 0.62 0.02) = 3.622% kept
Peak 628 (1.28, 8.80, 119.90 ppm):
11 chemical-shift based assignments, quality = 0.506, support = 4.03, residual support = 26.5:
HG13 ILE 79 - HN ARG+ 78 9.091% * 37.0497% (0.66 4.55 63.69) = 37.050% kept
HG LEU 50 - HN ARG+ 78 9.091% * 29.4990% (0.45 5.27 6.13) = 29.499% kept
QG2 THR 10 - HN ARG+ 78 9.091% * 15.5544% (0.31 4.12 7.24) = 15.554% kept
HB3 LEU 31 - HN ARG+ 78 9.091% * 7.9131% (0.53 1.21 0.02) = 7.913% kept
QG LYS+ 99 - HN ARG+ 78 9.091% * 3.2750% (0.66 0.40 0.02) = 3.275% kept
QG LYS+ 21 - HN ARG+ 78 9.091% * 3.1502% (0.43 0.60 0.02) = 3.150% kept
HB3 LYS+ 58 - HN ARG+ 78 9.091% * 2.3341% (0.17 1.11 0.15) = 2.334% kept
HG LEU 31 - HN ARG+ 78 9.091% * 0.7976% (0.32 0.20 0.02) = 0.798%
HG12 ILE 48 - HN ARG+ 78 9.091% * 0.2084% (0.20 0.08 0.02) = 0.208%
QB ALA 116 - HN ARG+ 78 9.091% * 0.1627% (0.66 0.02 0.02) = 0.163%
QG LYS+ 92 - HN ARG+ 78 9.091% * 0.0556% (0.22 0.02 0.02) = 0.056%
Peak 629 (7.60, 8.80, 119.90 ppm):
4 chemical-shift based assignments, quality = 0.617, support = 3.96, residual support = 27.4:
T HN TYR 77 - HN ARG+ 78 25.000% * 91.3060% (0.62 10.00 4.21 29.94) = 91.306% kept
HN ASP- 75 - HN ARG+ 78 25.000% * 6.3555% (0.66 1.00 1.32 0.20) = 6.355% kept
HD21 ASN 88 - HN ARG+ 78 25.000% * 2.2454% (0.22 1.00 1.36 0.39) = 2.245% kept
HE21 GLN 56 - HN ARG+ 78 25.000% * 0.0932% (0.64 1.00 0.02 0.02) = 0.093%
Peak 630 (0.80, 8.80, 119.90 ppm):
4 chemical-shift based assignments, quality = 0.497, support = 3.09, residual support = 3.13:
QD2 LEU 7 - HN ARG+ 78 25.000% * 37.8764% (0.62 3.00 1.04) = 37.876% kept
QG2 THR 10 - HN ARG+ 78 25.000% * 31.9497% (0.38 4.12 7.24) = 31.950% kept
QD2 LEU 61 - HN ARG+ 78 25.000% * 20.7527% (0.37 2.75 1.93) = 20.753% kept
QD2 LEU 28 - HN ARG+ 78 25.000% * 9.4211% (0.65 0.72 0.18) = 9.421% kept
Peak 631 (1.46, 8.80, 119.90 ppm):
5 chemical-shift based assignments, quality = 0.52, support = 3.79, residual support = 46.4:
HG12 ILE 79 - HN ARG+ 78 20.000% * 44.0520% (0.65 3.87 63.69) = 44.052% kept
HG2 ARG+ 78 - HN ARG+ 78 20.000% * 34.7236% (0.37 5.28 52.34) = 34.724% kept
HB3 LYS+ 58 - HN ARG+ 78 20.000% * 12.6981% (0.65 1.11 0.15) = 12.698% kept
HG13 ILE 9 - HN ARG+ 78 20.000% * 7.8070% (0.30 1.50 2.34) = 7.807% kept
HB2 LYS+ 21 - HN ARG+ 78 20.000% * 0.7192% (0.35 0.12 0.02) = 0.719%
Peak 632 (5.19, 8.80, 119.90 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 633 (1.10, 8.80, 119.90 ppm):
7 chemical-shift based assignments, quality = 0.607, support = 3.11, residual support = 5.11:
QG2 THR 10 - HN ARG+ 78 14.286% * 69.8236% (0.61 4.12 7.24) = 69.824% kept
QG2 THR 11 - HN ARG+ 78 14.286% * 16.7529% (0.59 1.02 0.31) = 16.753% kept
HG3 LYS+ 32 - HN ARG+ 78 14.286% * 10.2507% (0.66 0.56 0.02) = 10.251% kept
HG3 LYS+ 20 - HN ARG+ 78 14.286% * 2.2820% (0.53 0.16 0.02) = 2.282% kept
QG2 THR 2 - HN ARG+ 78 14.286% * 0.4301% (0.09 0.17 0.29) = 0.430%
QB ALA 81 - HN ARG+ 78 14.286% * 0.3795% (0.16 0.08 0.14) = 0.380%
HB3 LYS+ 20 - HN ARG+ 78 14.286% * 0.0812% (0.15 0.02 0.02) = 0.081%
Peak 634 (5.53, 9.47, 119.43 ppm):
1 chemical-shift based assignment, quality = 0.848, support = 5.71, residual support = 39.0:
O HA ILE 9 - HN THR 10 100.000% *100.0000% (0.85 10.0 5.71 39.04) = 100.000% kept
Peak 635 (9.46, 9.47, 119.43 ppm):
1 diagonal assignment:
HN THR 10 - HN THR 10 (0.92) kept
Peak 636 (0.84, 9.47, 119.43 ppm):
13 chemical-shift based assignments, quality = 0.866, support = 4.84, residual support = 44.0:
QG2 ILE 9 - HN THR 10 7.692% * 26.0783% (0.97 4.72 39.04) = 26.078% kept
QD1 ILE 9 - HN THR 10 7.692% * 24.4426% (0.92 4.63 39.04) = 24.443% kept
QG2 ILE 79 - HN THR 10 7.692% * 23.8516% (0.90 4.63 60.82) = 23.852% kept
QG2 THR 10 - HN THR 10 7.692% * 23.3086% (0.69 5.88 41.45) = 23.309% kept
HG LEU 71 - HN THR 10 7.692% * 1.3130% (0.78 0.29 5.44) = 1.313% kept
QD1 LEU 68 - HN THR 10 7.692% * 0.5326% (0.71 0.13 0.60) = 0.533%
QG2 VAL 39 - HN THR 10 7.692% * 0.1113% (0.97 0.02 7.35) = 0.111%
QG1 VAL 84 - HN THR 10 7.692% * 0.1094% (0.96 0.02 7.42) = 0.109%
QG2 VAL 84 - HN THR 10 7.692% * 0.1055% (0.92 0.02 7.42) = 0.106%
QD2 LEU 37 - HN THR 10 7.692% * 0.0722% (0.63 0.02 3.26) = 0.072%
QD1 LEU 50 - HN THR 10 7.692% * 0.0381% (0.33 0.02 7.54) = 0.038%
QD1 LEU 7 - HN THR 10 7.692% * 0.0195% (0.17 0.02 1.13) = 0.020%
QD2 LEU 61 - HN THR 10 7.692% * 0.0172% (0.15 0.02 2.96) = 0.017%
Peak 638 (1.04, 9.47, 119.43 ppm):
5 chemical-shift based assignments, quality = 0.904, support = 5.11, residual support = 36.7:
QG2 THR 10 - HN THR 10 20.000% * 85.0443% (0.97 5.88 41.45) = 85.044% kept
HB3 LEU 50 - HN THR 10 20.000% * 6.6891% (0.63 0.71 7.54) = 6.689% kept
QD2 LEU 71 - HN THR 10 20.000% * 5.1435% (0.63 0.54 5.44) = 5.143% kept
QB ALA 81 - HN THR 10 20.000% * 3.0581% (0.17 1.20 22.57) = 3.058% kept
QG2 THR 62 - HN THR 10 20.000% * 0.0650% (0.22 0.02 0.95) = 0.065%
Peak 639 (4.84, 9.47, 119.43 ppm):
4 chemical-shift based assignments, quality = 0.803, support = 4.82, residual support = 43.5:
O HA THR 10 - HN THR 10 25.000% * 84.1656% (0.85 10.0 4.84 41.45) = 84.166% kept
HA ILE 79 - HN THR 10 25.000% * 13.7277% (0.51 1.0 5.38 60.82) = 13.728% kept
HA ASN 12 - HN THR 10 25.000% * 2.0736% (0.94 1.0 0.44 13.33) = 2.074% kept
HA ASP- 54 - HN THR 10 25.000% * 0.0331% (0.33 1.0 0.02 0.02) = 0.033%
Peak 640 (2.02, 9.47, 119.43 ppm):
14 chemical-shift based assignments, quality = 0.784, support = 4.49, residual support = 42.1:
HB ILE 79 - HN THR 10 7.143% * 38.7980% (0.85 6.18 60.82) = 38.798% kept
HB ILE 9 - HN THR 10 7.143% * 29.5354% (0.71 5.62 39.04) = 29.535% kept
QB MET 18 - HN THR 10 7.143% * 10.5301% (0.71 2.00 27.29) = 10.530% kept
HG3 MET 46 - HN THR 10 7.143% * 9.1496% (0.90 1.37 30.96) = 9.150% kept
HG3 GLU- 60 - HN THR 10 7.143% * 7.3674% (0.97 1.02 15.52) = 7.367% kept
HB3 MET 26 - HN THR 10 7.143% * 2.0238% (0.33 0.82 3.40) = 2.024% kept
HB3 LYS+ 34 - HN THR 10 7.143% * 1.1501% (0.85 0.18 0.68) = 1.150% kept
HG3 GLN 49 - HN THR 10 7.143% * 0.8989% (0.30 0.40 3.77) = 0.899%
QB LYS+ 99 - HN THR 10 7.143% * 0.1256% (0.85 0.02 0.02) = 0.126%
HB VAL 114 - HN THR 10 7.143% * 0.1159% (0.78 0.02 0.02) = 0.116%
QG MET 102 - HN THR 10 7.143% * 0.0878% (0.59 0.02 0.02) = 0.088%
HB VAL 97 - HN THR 10 7.143% * 0.0820% (0.55 0.02 0.02) = 0.082%
QG MET 96 - HN THR 10 7.143% * 0.0705% (0.48 0.02 0.02) = 0.070%
HB2 GLU- 19 - HN THR 10 7.143% * 0.0649% (0.44 0.02 0.71) = 0.065%
Peak 641 (1.47, 9.47, 119.43 ppm):
7 chemical-shift based assignments, quality = 0.761, support = 3.82, residual support = 35.2:
HG12 ILE 79 - HN THR 10 14.286% * 44.4122% (0.92 4.41 60.82) = 44.412% kept
HB3 LYS+ 58 - HN THR 10 14.286% * 31.2281% (0.95 3.01 4.77) = 31.228% kept
HG13 ILE 9 - HN THR 10 14.286% * 11.3816% (0.19 5.40 39.04) = 11.382% kept
HG2 ARG+ 78 - HN THR 10 14.286% * 7.0668% (0.27 2.39 7.24) = 7.067% kept
HB3 ARG+ 47 - HN THR 10 14.286% * 5.6675% (0.22 2.39 31.33) = 5.667% kept
HB2 LYS+ 21 - HN THR 10 14.286% * 0.1780% (0.82 0.02 1.14) = 0.178%
QG LYS+ 33 - HN THR 10 14.286% * 0.0658% (0.30 0.02 1.44) = 0.066%
Peak 642 (8.69, 9.47, 119.43 ppm):
2 chemical-shift based assignments, quality = 0.887, support = 6.52, residual support = 20.7:
T HN ALA 81 - HN THR 10 50.000% * 89.7033% (0.88 10.00 7.04 22.57) = 89.703% kept
HN SER 67 - HN THR 10 50.000% * 10.2967% (0.98 1.00 2.06 3.97) = 10.297% kept
Peak 643 (4.57, 9.47, 119.43 ppm):
4 chemical-shift based assignments, quality = 0.513, support = 4.83, residual support = 41.4:
O HB THR 10 - HN THR 10 25.000% * 99.7627% (0.51 10.0 4.84 41.45) = 99.763% kept
HA ASP- 105 - HN THR 10 25.000% * 0.0923% (0.48 1.0 0.02 0.02) = 0.092%
HA ASP- 112 - HN THR 10 25.000% * 0.0923% (0.48 1.0 0.02 0.02) = 0.092%
HA TYR 100 - HN THR 10 25.000% * 0.0527% (0.27 1.0 0.02 0.02) = 0.053%
Peak 645 (9.18, 9.47, 119.43 ppm):
1 chemical-shift based assignment, quality = 0.816, support = 9.78, residual support = 60.8:
T HN ILE 79 - HN THR 10 100.000% *100.0000% (0.82 10.00 9.78 60.82) = 100.000% kept
Peak 646 (8.36, 9.47, 119.43 ppm):
10 chemical-shift based assignments, quality = 0.901, support = 4.34, residual support = 30.6:
T HN THR 11 - HN THR 10 10.000% * 91.4330% (0.94 10.00 4.69 33.34) = 91.433% kept
HN GLU- 3 - HN THR 10 10.000% * 2.4150% (0.59 1.00 0.84 0.85) = 2.415% kept
HN ASN 88 - HN THR 10 10.000% * 2.1700% (0.71 1.00 0.63 1.63) = 2.170% kept
HN VAL 4 - HN THR 10 10.000% * 2.0883% (0.44 1.00 0.98 1.69) = 2.088% kept
HN LEU 50 - HN THR 10 10.000% * 0.9844% (0.24 1.00 0.83 7.54) = 0.984%
HN ASP- 83 - HN THR 10 10.000% * 0.6935% (0.37 1.00 0.39 0.84) = 0.693%
HN ASP- 104 - HN THR 10 10.000% * 0.0759% (0.78 1.00 0.02 0.02) = 0.076%
HN ASP- 105 - HN THR 10 10.000% * 0.0688% (0.71 1.00 0.02 0.02) = 0.069%
HN ASP- 112 - HN THR 10 10.000% * 0.0356% (0.37 1.00 0.02 0.02) = 0.036%
HN GLU- 101 - HN THR 10 10.000% * 0.0356% (0.37 1.00 0.02 0.02) = 0.036%
Peak 647 (9.61, 9.47, 119.43 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 648 (0.72, 9.47, 119.43 ppm):
9 chemical-shift based assignments, quality = 0.471, support = 4.23, residual support = 36.4:
QD1 ILE 79 - HN THR 10 11.111% * 35.2484% (0.51 5.31 60.82) = 35.248% kept
QG2 THR 10 - HN THR 10 11.111% * 28.2636% (0.37 5.88 41.45) = 28.264% kept
QD1 LEU 57 - HN THR 10 11.111% * 19.4370% (0.51 2.93 7.03) = 19.437% kept
QG2 ILE 48 - HN THR 10 11.111% * 7.2574% (0.55 1.02 11.32) = 7.257% kept
QD2 LEU 35 - HN THR 10 11.111% * 4.8161% (0.63 0.59 17.02) = 4.816% kept
QG2 VAL 73 - HN THR 10 11.111% * 2.4778% (0.48 0.40 9.09) = 2.478% kept
QG1 VAL 82 - HN THR 10 11.111% * 1.7543% (0.15 0.90 2.35) = 1.754% kept
QG2 VAL 4 - HN THR 10 11.111% * 0.7065% (0.51 0.11 1.69) = 0.706%
QD1 LEU 61 - HN THR 10 11.111% * 0.0389% (0.15 0.02 2.96) = 0.039%
Peak 649 (1.91, 7.38, 119.16 ppm):
10 chemical-shift based assignments, quality = 0.947, support = 7.16, residual support = 105.4:
O HB2 LYS+ 66 - HN LYS+ 66 10.000% * 99.2232% (0.95 10.0 7.21 106.19) = 99.223% kept
HB3 LYS+ 33 - HN LYS+ 66 10.000% * 0.3943% (0.98 1.0 0.08 0.26) = 0.394%
QB GLU- 94 - HN LYS+ 66 10.000% * 0.0922% (0.89 1.0 0.02 0.02) = 0.092%
HB3 GLN 56 - HN LYS+ 66 10.000% * 0.0706% (0.68 1.0 0.02 0.02) = 0.071%
HG3 GLU- 3 - HN LYS+ 66 10.000% * 0.0624% (0.60 1.0 0.02 0.02) = 0.062%
QB GLU- 101 - HN LYS+ 66 10.000% * 0.0500% (0.48 1.0 0.02 0.02) = 0.050%
QB GLU- 89 - HN LYS+ 66 10.000% * 0.0351% (0.34 1.0 0.02 0.02) = 0.035%
HB VAL 39 - HN LYS+ 66 10.000% * 0.0286% (0.27 1.0 0.02 0.02) = 0.029%
HB3 GLU- 19 - HN LYS+ 66 10.000% * 0.0256% (0.25 1.0 0.02 0.02) = 0.026%
QB GLU- 98 - HN LYS+ 66 10.000% * 0.0180% (0.17 1.0 0.02 0.02) = 0.018%
Peak 650 (4.34, 7.38, 119.16 ppm):
9 chemical-shift based assignments, quality = 0.876, support = 5.69, residual support = 64.3:
O HA LYS+ 66 - HN LYS+ 66 11.111% * 46.4969% (0.98 10.0 7.09 106.19) = 46.497% kept
O HA ALA 65 - HN LYS+ 66 11.111% * 37.5642% (0.79 10.0 5.06 28.87) = 37.564% kept
HB2 SER 67 - HN LYS+ 66 11.111% * 6.1720% (0.52 1.0 5.00 62.00) = 6.172% kept
HA ASN 29 - HN LYS+ 66 11.111% * 5.7623% (0.99 1.0 2.46 3.03) = 5.762% kept
HA LYS+ 69 - HN LYS+ 66 11.111% * 2.8925% (0.95 1.0 1.28 1.99) = 2.892% kept
HA ASP- 75 - HN LYS+ 66 11.111% * 1.0670% (0.60 1.0 0.75 0.13) = 1.067% kept
HA SER 95 - HN LYS+ 66 11.111% * 0.0193% (0.41 1.0 0.02 0.02) = 0.019%
HA ASP- 55 - HN LYS+ 66 11.111% * 0.0176% (0.37 1.0 0.02 0.02) = 0.018%
HA VAL 4 - HN LYS+ 66 11.111% * 0.0082% (0.17 1.0 0.02 0.02) = 0.008%
Peak 651 (7.38, 7.38, 119.16 ppm):
1 diagonal assignment:
HN LYS+ 66 - HN LYS+ 66 (0.98) kept
Peak 652 (7.99, 7.38, 119.16 ppm):
4 chemical-shift based assignments, quality = 0.92, support = 5.63, residual support = 27.8:
T HN ALA 65 - HN LYS+ 66 25.000% * 96.1791% (0.94 10.00 5.83 28.87) = 96.179% kept
HN ALA 24 - HN LYS+ 66 25.000% * 2.9963% (0.68 1.00 0.86 1.76) = 2.996% kept
HD21 ASN 12 - HN LYS+ 66 25.000% * 0.7791% (0.56 1.00 0.27 0.17) = 0.779%
HN LYS+ 109 - HN LYS+ 66 25.000% * 0.0456% (0.44 1.00 0.02 0.02) = 0.046%
Peak 653 (1.41, 7.38, 119.16 ppm):
8 chemical-shift based assignments, quality = 0.828, support = 5.63, residual support = 55.1:
QB ALA 65 - HN LYS+ 66 12.500% * 42.5241% (0.99 5.86 28.87) = 42.524% kept
HG3 LYS+ 66 - HN LYS+ 66 12.500% * 39.9992% (0.76 7.20 106.19) = 39.999% kept
HB3 LYS+ 58 - HN LYS+ 66 12.500% * 7.9207% (0.92 1.17 1.52) = 7.921% kept
HG2 LYS+ 58 - HN LYS+ 66 12.500% * 4.3572% (0.60 0.99 1.52) = 4.357% kept
QG2 THR 10 - HN LYS+ 66 12.500% * 3.9581% (0.17 3.13 3.09) = 3.958% kept
QB ALA 13 - HN LYS+ 66 12.500% * 0.6708% (0.48 0.19 0.02) = 0.671%
HB2 ARG+ 74 - HN LYS+ 66 12.500% * 0.5250% (0.72 0.10 0.02) = 0.525%
QG LYS+ 119 - HN LYS+ 66 12.500% * 0.0449% (0.31 0.02 0.02) = 0.045%
Peak 654 (1.77, 7.38, 119.16 ppm):
9 chemical-shift based assignments, quality = 0.869, support = 6.69, residual support = 99.1:
O HB3 LYS+ 66 - HN LYS+ 66 11.111% * 92.4261% (0.91 10.0 7.11 106.19) = 92.426% kept
QD1 LEU 71 - HN LYS+ 66 11.111% * 3.5378% (0.44 1.0 1.58 17.02) = 3.538% kept
HB3 LEU 71 - HN LYS+ 66 11.111% * 2.0935% (0.20 1.0 2.11 17.02) = 2.093% kept
QB ARG+ 78 - HN LYS+ 66 11.111% * 1.6204% (0.37 1.0 0.86 0.26) = 1.620% kept
HB2 LEU 61 - HN LYS+ 66 11.111% * 0.1001% (0.99 1.0 0.02 0.02) = 0.100%
HD2 LYS+ 20 - HN LYS+ 66 11.111% * 0.0947% (0.94 1.0 0.02 0.02) = 0.095%
QB GLU- 3 - HN LYS+ 66 11.111% * 0.0688% (0.68 1.0 0.02 0.02) = 0.069%
QB LYS+ 109 - HN LYS+ 66 11.111% * 0.0412% (0.41 1.0 0.02 0.02) = 0.041%
HD2 LYS+ 34 - HN LYS+ 66 11.111% * 0.0175% (0.17 1.0 0.02 0.02) = 0.018%
Peak 655 (2.93, 7.38, 119.16 ppm):
13 chemical-shift based assignments, quality = 0.707, support = 2.0, residual support = 1.8:
HB2 ASP- 63 - HN LYS+ 66 7.692% * 21.6292% (0.79 2.67 3.65) = 21.629% kept
HE3 LYS+ 58 - HN LYS+ 66 7.692% * 16.6620% (0.68 2.40 1.52) = 16.662% kept
HB2 ASP- 30 - HN LYS+ 66 7.692% * 15.9668% (0.79 1.97 0.68) = 15.967% kept
HB2 ASP- 70 - HN LYS+ 66 7.692% * 15.9252% (0.79 1.97 1.49) = 15.925% kept
HB2 PHE 51 - HN LYS+ 66 7.692% * 10.1209% (0.44 2.23 3.67) = 10.121% kept
HB3 PHE 16 - HN LYS+ 66 7.692% * 7.2967% (0.89 0.81 0.26) = 7.297% kept
HE2 LYS+ 33 - HN LYS+ 66 7.692% * 6.4154% (0.68 0.92 0.26) = 6.415% kept
HG2 MET 26 - HN LYS+ 66 7.692% * 3.1145% (0.25 1.24 0.22) = 3.114% kept
HB3 TYR 107 - HN LYS+ 66 7.692% * 2.2099% (0.41 0.53 0.02) = 2.210% kept
HD3 ARG+ 74 - HN LYS+ 66 7.692% * 0.5286% (0.52 0.10 0.02) = 0.529%
HB2 ASP- 54 - HN LYS+ 66 7.692% * 0.0504% (0.25 0.02 0.02) = 0.050%
HE3 LYS+ 33 - HN LYS+ 66 7.692% * 0.0450% (0.22 0.02 0.26) = 0.045%
HB2 ASP- 55 - HN LYS+ 66 7.692% * 0.0354% (0.17 0.02 0.02) = 0.035%
Peak 656 (1.58, 7.38, 119.16 ppm):
10 chemical-shift based assignments, quality = 0.665, support = 4.13, residual support = 58.1:
QD LYS+ 66 - HN LYS+ 66 10.000% * 54.2411% (0.56 6.72 106.19) = 54.241% kept
QD LYS+ 58 - HN LYS+ 66 10.000% * 20.1692% (0.99 1.42 1.52) = 20.169% kept
HB3 LYS+ 58 - HN LYS+ 66 10.000% * 7.3520% (0.44 1.17 1.52) = 7.352% kept
HG3 LYS+ 34 - HN LYS+ 66 10.000% * 7.0568% (0.91 0.54 0.02) = 7.057% kept
QD LYS+ 69 - HN LYS+ 66 10.000% * 6.0556% (0.41 1.03 1.99) = 6.056% kept
HB2 LEU 57 - HN LYS+ 66 10.000% * 4.2968% (0.95 0.31 0.02) = 4.297% kept
HG2 ARG+ 47 - HN LYS+ 66 10.000% * 0.2850% (0.99 0.02 0.02) = 0.285%
QB ARG+ 115 - HN LYS+ 66 10.000% * 0.2825% (0.98 0.02 0.02) = 0.283%
HB3 GLN 49 - HN LYS+ 66 10.000% * 0.1729% (0.60 0.02 0.02) = 0.173%
HB3 LEU 37 - HN LYS+ 66 10.000% * 0.0880% (0.31 0.02 0.02) = 0.088%
Peak 657 (0.83, 7.38, 119.16 ppm):
11 chemical-shift based assignments, quality = 0.832, support = 2.84, residual support = 7.97:
HG LEU 71 - HN LYS+ 66 9.091% * 40.8579% (0.98 4.14 17.02) = 40.858% kept
QG2 THR 10 - HN LYS+ 66 9.091% * 21.1105% (0.67 3.13 3.09) = 21.111% kept
QG2 ILE 79 - HN LYS+ 66 9.091% * 15.6739% (0.91 1.71 0.46) = 15.674% kept
QG2 VAL 84 - HN LYS+ 66 9.091% * 9.6149% (0.89 1.08 0.02) = 9.615% kept
QG2 ILE 9 - HN LYS+ 66 9.091% * 5.7979% (0.64 0.90 0.23) = 5.798% kept
QD1 LEU 68 - HN LYS+ 66 9.091% * 3.8319% (0.27 1.39 7.10) = 3.832% kept
QD1 ILE 9 - HN LYS+ 66 9.091% * 1.2885% (0.52 0.25 0.23) = 1.288% kept
QG1 VAL 84 - HN LYS+ 66 9.091% * 1.2223% (0.60 0.20 0.02) = 1.222% kept
QD2 LEU 61 - HN LYS+ 66 9.091% * 0.4212% (0.52 0.08 0.02) = 0.421%
QG2 VAL 39 - HN LYS+ 66 9.091% * 0.1367% (0.68 0.02 0.02) = 0.137%
QD2 LEU 37 - HN LYS+ 66 9.091% * 0.0443% (0.22 0.02 0.02) = 0.044%
Peak 658 (8.68, 7.38, 119.16 ppm):
3 chemical-shift based assignments, quality = 0.934, support = 7.55, residual support = 56.2:
T HN SER 67 - HN LYS+ 66 33.333% * 89.9951% (0.95 10.00 8.07 62.00) = 89.995% kept
HN ALA 81 - HN LYS+ 66 33.333% * 9.9864% (0.76 1.00 2.80 4.18) = 9.986% kept
HN VAL 84 - HN LYS+ 66 33.333% * 0.0185% (0.20 1.00 0.02 0.02) = 0.018%
Peak 659 (1.06, 7.38, 119.16 ppm):
4 chemical-shift based assignments, quality = 0.949, support = 3.57, residual support = 9.84:
QD2 LEU 71 - HN LYS+ 66 25.000% * 49.1947% (0.98 4.78 17.02) = 49.195% kept
QG2 THR 10 - HN LYS+ 66 25.000% * 31.8587% (0.97 3.13 3.09) = 31.859% kept
QB ALA 81 - HN LYS+ 66 25.000% * 10.4334% (0.72 1.38 4.18) = 10.433% kept
HB3 LEU 50 - HN LYS+ 66 25.000% * 8.5132% (0.98 0.83 0.58) = 8.513% kept
Peak 660 (3.87, 7.38, 119.16 ppm):
11 chemical-shift based assignments, quality = 0.878, support = 3.91, residual support = 41.3:
HB3 SER 67 - HN LYS+ 66 9.091% * 63.8240% (0.91 5.26 62.00) = 63.824% kept
HA LEU 68 - HN LYS+ 66 9.091% * 23.8723% (0.83 2.17 7.10) = 23.872% kept
HA VAL 39 - HN LYS+ 66 9.091% * 4.2760% (0.99 0.33 0.02) = 4.276% kept
HA1 GLY 108 - HN LYS+ 66 9.091% * 3.9396% (0.95 0.31 0.02) = 3.940% kept
HD2 PRO 17 - HN LYS+ 66 9.091% * 1.7936% (0.27 0.49 0.02) = 1.794% kept
QB SER 95 - HN LYS+ 66 9.091% * 1.3786% (0.97 0.11 0.02) = 1.379% kept
HA LYS+ 33 - HN LYS+ 66 9.091% * 0.3141% (0.31 0.08 0.26) = 0.314%
HB THR 41 - HN LYS+ 66 9.091% * 0.2579% (0.97 0.02 0.02) = 0.258%
HB3 SER 45 - HN LYS+ 66 9.091% * 0.2197% (0.83 0.02 0.02) = 0.220%
HA VAL 38 - HN LYS+ 66 9.091% * 0.0656% (0.25 0.02 0.02) = 0.066%
QB SER 103 - HN LYS+ 66 9.091% * 0.0586% (0.22 0.02 0.02) = 0.059%
Peak 661 (2.52, 7.38, 119.16 ppm):
3 chemical-shift based assignments, quality = 0.813, support = 2.02, residual support = 2.33:
HB3 ASP- 63 - HN LYS+ 66 33.333% * 57.5233% (0.79 2.64 3.65) = 57.523% kept
HB3 ASP- 30 - HN LYS+ 66 33.333% * 32.5886% (0.86 1.38 0.68) = 32.589% kept
QB MET 96 - HN LYS+ 66 33.333% * 9.8881% (0.79 0.45 0.02) = 9.888% kept
Peak 662 (2.09, 7.38, 119.16 ppm):
4 chemical-shift based assignments, quality = 0.975, support = 1.78, residual support = 5.96:
HB2 LEU 28 - HN LYS+ 66 25.000% * 97.2128% (0.99 1.83 6.13) = 97.213% kept
HB2 LYS+ 34 - HN LYS+ 66 25.000% * 1.2690% (0.31 0.08 0.02) = 1.269% kept
HG3 GLN 56 - HN LYS+ 66 25.000% * 1.0417% (0.97 0.02 0.02) = 1.042% kept
HB VAL 43 - HN LYS+ 66 25.000% * 0.4765% (0.44 0.02 0.11) = 0.476%
Peak 663 (4.70, 7.38, 119.16 ppm):
5 chemical-shift based assignments, quality = 0.863, support = 2.84, residual support = 2.13:
HA ASP- 63 - HN LYS+ 66 20.000% * 52.8257% (0.97 3.68 3.65) = 52.826% kept
HA SER 27 - HN LYS+ 66 20.000% * 27.3042% (0.68 2.72 0.64) = 27.304% kept
HA ASN 88 - HN LYS+ 66 20.000% * 12.8556% (0.99 0.88 0.13) = 12.856% kept
HA ASP- 52 - HN LYS+ 66 20.000% * 5.3858% (0.60 0.61 0.14) = 5.386% kept
HA MET 18 - HN LYS+ 66 20.000% * 1.6287% (0.41 0.27 0.02) = 1.629% kept
Peak 664 (8.24, 8.24, 118.83 ppm):
1 diagonal assignment:
HN ASP- 52 - HN ASP- 52 (0.97) kept
Peak 665 (1.93, 8.24, 118.83 ppm):
6 chemical-shift based assignments, quality = 0.878, support = 2.05, residual support = 1.98:
HB3 GLN 56 - HN ASP- 52 16.667% * 76.4953% (0.92 2.58 2.59) = 76.495% kept
HB2 LEU 71 - HN ASP- 52 16.667% * 10.1022% (0.65 0.49 0.02) = 10.102% kept
HB3 GLU- 19 - HN ASP- 52 16.667% * 7.1050% (0.92 0.24 0.02) = 7.105% kept
QB GLU- 94 - HN ASP- 52 16.667% * 5.6661% (0.73 0.24 0.02) = 5.666% kept
HB2 LYS+ 66 - HN ASP- 52 16.667% * 0.3900% (0.61 0.02 0.14) = 0.390%
HB3 LYS+ 33 - HN ASP- 52 16.667% * 0.2413% (0.38 0.02 0.02) = 0.241%
Peak 666 (2.71, 8.24, 118.83 ppm):
3 chemical-shift based assignments, quality = 0.9, support = 4.25, residual support = 24.1:
HB3 PHE 51 - HN ASP- 52 33.333% * 78.6547% (0.95 5.14 30.62) = 78.655% kept
HB2 ASP- 44 - HN ASP- 52 33.333% * 10.9917% (0.53 1.29 0.31) = 10.992% kept
HB2 ASP- 93 - HN ASP- 52 33.333% * 10.3535% (0.95 0.68 0.02) = 10.354% kept
Peak 667 (2.98, 8.24, 118.83 ppm):
7 chemical-shift based assignments, quality = 0.744, support = 2.42, residual support = 2.13:
O HB2 ASP- 52 - HN ASP- 52 14.286% * 93.4523% (0.76 10.0 2.51 2.20) = 93.452% kept
HD3 ARG+ 47 - HN ASP- 52 14.286% * 4.5795% (0.57 1.0 1.32 1.47) = 4.579% kept
HB2 ASP- 55 - HN ASP- 52 14.286% * 1.6836% (0.25 1.0 1.10 0.18) = 1.684% kept
HE2 LYS+ 32 - HN ASP- 52 14.286% * 0.1199% (0.98 1.0 0.02 0.02) = 0.120%
HB3 PHE 91 - HN ASP- 52 14.286% * 0.1129% (0.92 1.0 0.02 0.02) = 0.113%
HB2 TYR 100 - HN ASP- 52 14.286% * 0.0305% (0.25 1.0 0.02 0.02) = 0.030%
HG2 MET 26 - HN ASP- 52 14.286% * 0.0214% (0.18 1.0 0.02 0.02) = 0.021%
Peak 668 (5.13, 8.24, 118.83 ppm):
4 chemical-shift based assignments, quality = 0.929, support = 4.47, residual support = 29.7:
O HA PHE 51 - HN ASP- 52 25.000% * 96.8322% (0.95 10.0 4.57 30.62) = 96.832% kept
HA LEU 7 - HN ASP- 52 25.000% * 3.0667% (0.41 1.0 1.46 0.11) = 3.067% kept
HA THR 11 - HN ASP- 52 25.000% * 0.0662% (0.65 1.0 0.02 0.02) = 0.066%
HA MET 46 - HN ASP- 52 25.000% * 0.0349% (0.34 1.0 0.02 0.02) = 0.035%
Peak 669 (1.42, 8.24, 118.83 ppm):
9 chemical-shift based assignments, quality = 0.949, support = 6.3, residual support = 28.4:
HB3 LYS+ 58 - HN ASP- 52 11.111% * 47.4674% (0.97 7.87 32.97) = 47.467% kept
HG2 LYS+ 58 - HN ASP- 52 11.111% * 38.5355% (1.00 6.22 32.97) = 38.535% kept
HG3 LYS+ 66 - HN ASP- 52 11.111% * 8.4441% (0.98 1.39 0.14) = 8.444% kept
QB ALA 65 - HN ASP- 52 11.111% * 2.0640% (0.69 0.48 0.02) = 2.064% kept
QG2 THR 10 - HN ASP- 52 11.111% * 1.6360% (0.15 1.72 0.73) = 1.636% kept
HG2 ARG+ 78 - HN ASP- 52 11.111% * 1.3707% (0.25 0.89 0.98) = 1.371% kept
HG13 ILE 9 - HN ASP- 52 11.111% * 0.3349% (0.34 0.16 0.02) = 0.335%
QB ALA 13 - HN ASP- 52 11.111% * 0.1198% (0.97 0.02 0.02) = 0.120%
HB2 ARG+ 74 - HN ASP- 52 11.111% * 0.0276% (0.22 0.02 0.02) = 0.028%
Peak 670 (3.42, 8.24, 118.83 ppm):
1 chemical-shift based assignment, quality = 0.647, support = 9.21, residual support = 21.3:
HA LEU 57 - HN ASP- 52 100.000% *100.0000% (0.65 9.21 21.33) = 100.000% kept
Peak 671 (6.71, 8.24, 118.83 ppm):
2 chemical-shift based assignments, quality = 0.76, support = 3.88, residual support = 22.2:
QD PHE 51 - HN ASP- 52 50.000% * 71.8826% (0.69 4.86 30.62) = 71.883% kept
QD TYR 5 - HN ASP- 52 50.000% * 28.1174% (0.95 1.38 0.51) = 28.117% kept
Peak 672 (1.59, 8.24, 118.83 ppm):
11 chemical-shift based assignments, quality = 0.645, support = 4.89, residual support = 21.8:
HB2 LEU 57 - HN ASP- 52 9.091% * 34.8477% (0.76 5.70 21.33) = 34.848% kept
HB3 LYS+ 58 - HN ASP- 52 9.091% * 22.8753% (0.36 7.87 32.97) = 22.875% kept
QD LYS+ 58 - HN ASP- 52 9.091% * 20.4446% (0.57 4.51 32.97) = 20.445% kept
HB3 GLN 49 - HN ASP- 52 9.091% * 7.4349% (1.00 0.93 0.02) = 7.435% kept
HG2 ARG+ 47 - HN ASP- 52 9.091% * 4.9382% (0.61 1.02 1.47) = 4.938% kept
QB ARG+ 115 - HN ASP- 52 9.091% * 4.9320% (0.69 0.90 0.02) = 4.932% kept
QD LYS+ 66 - HN ASP- 52 9.091% * 2.7468% (1.00 0.34 0.14) = 2.747% kept
HB3 LEU 37 - HN ASP- 52 9.091% * 1.6678% (0.87 0.24 0.02) = 1.668% kept
HG3 LYS+ 34 - HN ASP- 52 9.091% * 0.0600% (0.38 0.02 0.02) = 0.060%
HB VAL 73 - HN ASP- 52 9.091% * 0.0280% (0.18 0.02 0.02) = 0.028%
HD3 LYS+ 33 - HN ASP- 52 9.091% * 0.0247% (0.15 0.02 0.02) = 0.025%
Peak 673 (9.48, 8.24, 118.83 ppm):
2 chemical-shift based assignments, quality = 0.892, support = 7.9, residual support = 32.3:
T HN LYS+ 58 - HN ASP- 52 50.000% * 97.9926% (0.90 10.00 8.05 32.97) = 97.993% kept
HN THR 10 - HN ASP- 52 50.000% * 2.0074% (0.65 1.00 0.57 0.73) = 2.007% kept
Peak 674 (6.93, 8.24, 118.83 ppm):
3 chemical-shift based assignments, quality = 0.959, support = 1.74, residual support = 2.87:
QD TYR 77 - HN ASP- 52 33.333% * 98.1564% (0.97 1.77 2.93) = 98.156% kept
QD TYR 22 - HN ASP- 52 33.333% * 1.1476% (1.00 0.02 0.02) = 1.148% kept
HD22 ASN 88 - HN ASP- 52 33.333% * 0.6960% (0.61 0.02 0.02) = 0.696%
Peak 675 (2.09, 8.24, 118.83 ppm):
4 chemical-shift based assignments, quality = 0.937, support = 1.37, residual support = 2.35:
HG3 GLN 56 - HN ASP- 52 25.000% * 90.9187% (0.98 1.48 2.59) = 90.919% kept
HB VAL 43 - HN ASP- 52 25.000% * 7.4433% (0.45 0.27 0.02) = 7.443% kept
HB2 LEU 28 - HN ASP- 52 25.000% * 1.2517% (1.00 0.02 0.02) = 1.252% kept
HB2 LYS+ 34 - HN ASP- 52 25.000% * 0.3863% (0.31 0.02 0.02) = 0.386%
Peak 676 (7.84, 8.24, 118.83 ppm):
2 chemical-shift based assignments, quality = 0.94, support = 2.16, residual support = 3.59:
HN GLY 53 - HN ASP- 52 50.000% * 99.3754% (0.95 2.18 3.61) = 99.375% kept
HN VAL 97 - HN ASP- 52 50.000% * 0.6246% (0.65 0.02 0.02) = 0.625%
Peak 677 (1.25, 8.24, 118.83 ppm):
9 chemical-shift based assignments, quality = 0.478, support = 4.32, residual support = 10.7:
HG LEU 50 - HN ASP- 52 11.111% * 50.1112% (0.65 3.68 3.18) = 50.111% kept
HB3 LYS+ 58 - HN ASP- 52 11.111% * 27.0861% (0.16 7.87 32.97) = 27.086% kept
QG2 THR 10 - HN ASP- 52 11.111% * 19.5708% (0.54 1.72 0.73) = 19.571% kept
HG13 ILE 79 - HN ASP- 52 11.111% * 2.1883% (0.18 0.59 0.11) = 2.188% kept
HB3 LEU 61 - HN ASP- 52 11.111% * 0.4068% (0.97 0.02 0.02) = 0.407%
HG LEU 31 - HN ASP- 52 11.111% * 0.3521% (0.84 0.02 0.02) = 0.352%
QG2 THR 85 - HN ASP- 52 11.111% * 0.1172% (0.28 0.02 0.02) = 0.117%
QB ALA 116 - HN ASP- 52 11.111% * 0.0938% (0.22 0.02 0.02) = 0.094%
QG LYS+ 99 - HN ASP- 52 11.111% * 0.0738% (0.18 0.02 0.02) = 0.074%
Peak 678 (9.78, 8.24, 118.83 ppm):
1 chemical-shift based assignment, quality = 0.991, support = 5.26, residual support = 30.6:
T HN PHE 51 - HN ASP- 52 100.000% *100.0000% (0.99 10.00 5.26 30.62) = 100.000% kept
Peak 679 (1.61, 7.73, 118.92 ppm):
13 chemical-shift based assignments, quality = 0.496, support = 7.34, residual support = 126.5:
HD3 LYS+ 34 - HN LYS+ 34 7.692% * 32.8148% (0.47 9.05 195.75) = 32.815% kept
HG2 LYS+ 34 - HN LYS+ 34 7.692% * 28.3941% (0.40 9.19 195.75) = 28.394% kept
HD3 LYS+ 33 - HN LYS+ 34 7.692% * 28.1149% (0.61 5.94 23.64) = 28.115% kept
HB VAL 73 - HN LYS+ 34 7.692% * 5.6074% (0.64 1.12 0.17) = 5.607% kept
HB3 LEU 37 - HN LYS+ 34 7.692% * 2.2561% (0.77 0.38 0.02) = 2.256% kept
HB3 LYS+ 58 - HN LYS+ 34 7.692% * 1.4207% (0.26 0.71 0.45) = 1.421% kept
HB2 LEU 57 - HN LYS+ 34 7.692% * 1.1253% (0.18 0.83 0.18) = 1.125% kept
QD LYS+ 66 - HN LYS+ 34 7.692% * 0.0836% (0.54 0.02 0.02) = 0.084%
HB3 GLN 49 - HN LYS+ 34 7.692% * 0.0780% (0.50 0.02 0.02) = 0.078%
HB2 ARG+ 47 - HN LYS+ 34 7.692% * 0.0383% (0.25 0.02 0.02) = 0.038%
QD LYS+ 92 - HN LYS+ 34 7.692% * 0.0241% (0.16 0.02 0.02) = 0.024%
QD LYS+ 120 - HN LYS+ 34 7.692% * 0.0213% (0.14 0.02 0.02) = 0.021%
QB ARG+ 115 - HN LYS+ 34 7.692% * 0.0213% (0.14 0.02 0.02) = 0.021%
Peak 680 (4.12, 7.73, 118.92 ppm):
6 chemical-shift based assignments, quality = 0.879, support = 10.2, residual support = 192.1:
O HA LYS+ 34 - HN LYS+ 34 16.667% * 98.1397% (0.88 10.0 10.36 195.75) = 98.140% kept
HA LYS+ 119 - HN LYS+ 34 16.667% * 1.5014% (0.79 1.0 0.34 0.02) = 1.501% kept
HA1 GLY 72 - HN LYS+ 34 16.667% * 0.2673% (0.36 1.0 0.13 0.02) = 0.267%
HA LYS+ 120 - HN LYS+ 34 16.667% * 0.0336% (0.30 1.0 0.02 0.02) = 0.034%
HA THR 106 - HN LYS+ 34 16.667% * 0.0336% (0.30 1.0 0.02 0.02) = 0.034%
HA ARG+ 115 - HN LYS+ 34 16.667% * 0.0245% (0.22 1.0 0.02 0.02) = 0.025%
Peak 681 (2.01, 7.73, 118.92 ppm):
14 chemical-shift based assignments, quality = 0.842, support = 7.67, residual support = 183.2:
O HB3 LYS+ 34 - HN LYS+ 34 7.143% * 93.5803% (0.87 10.0 8.13 195.75) = 93.580% kept
HG2 PRO 17 - HN LYS+ 34 7.143% * 2.8601% (0.27 1.0 1.94 0.86) = 2.860% kept
HB2 GLU- 19 - HN LYS+ 34 7.143% * 1.9566% (0.77 1.0 0.47 0.02) = 1.957% kept
HB3 MET 26 - HN LYS+ 34 7.143% * 1.0644% (0.68 1.0 0.29 0.02) = 1.064% kept
HB ILE 9 - HN LYS+ 34 7.143% * 0.0953% (0.88 1.0 0.02 0.02) = 0.095%
QG MET 102 - HN LYS+ 34 7.143% * 0.0921% (0.85 1.0 0.02 0.02) = 0.092%
HG3 MET 46 - HN LYS+ 34 7.143% * 0.0903% (0.84 1.0 0.02 0.02) = 0.090%
HG3 GLU- 60 - HN LYS+ 34 7.143% * 0.0764% (0.71 1.0 0.02 0.02) = 0.076%
QB LYS+ 99 - HN LYS+ 34 7.143% * 0.0428% (0.40 1.0 0.02 0.02) = 0.043%
HB ILE 79 - HN LYS+ 34 7.143% * 0.0428% (0.40 1.0 0.02 0.02) = 0.043%
HB VAL 114 - HN LYS+ 34 7.143% * 0.0358% (0.33 1.0 0.02 0.02) = 0.036%
QB MET 18 - HN LYS+ 34 7.143% * 0.0295% (0.27 1.0 0.02 0.02) = 0.029%
HB VAL 97 - HN LYS+ 34 7.143% * 0.0189% (0.18 1.0 0.02 0.02) = 0.019%
QG MET 96 - HN LYS+ 34 7.143% * 0.0147% (0.14 1.0 0.02 0.02) = 0.015%
Peak 682 (3.86, 7.73, 118.92 ppm):
11 chemical-shift based assignments, quality = 0.668, support = 1.81, residual support = 2.72:
HB THR 41 - HN LYS+ 34 9.091% * 58.8487% (0.79 2.26 4.20) = 58.849% kept
HD2 PRO 17 - HN LYS+ 34 9.091% * 28.5604% (0.57 1.52 0.86) = 28.560% kept
HA1 GLY 64 - HN LYS+ 34 9.091% * 5.6700% (0.33 0.52 0.02) = 5.670% kept
HA LEU 68 - HN LYS+ 34 9.091% * 4.5412% (0.40 0.35 0.02) = 4.541% kept
QB SER 95 - HN LYS+ 34 9.091% * 0.5212% (0.79 0.02 0.02) = 0.521%
HA VAL 39 - HN LYS+ 34 9.091% * 0.4854% (0.74 0.02 0.12) = 0.485%
HA1 GLY 108 - HN LYS+ 34 9.091% * 0.3759% (0.57 0.02 0.02) = 0.376%
QB SER 103 - HN LYS+ 34 9.091% * 0.3290% (0.50 0.02 0.02) = 0.329%
HB3 SER 67 - HN LYS+ 34 9.091% * 0.3290% (0.50 0.02 0.02) = 0.329%
HB3 SER 45 - HN LYS+ 34 9.091% * 0.2605% (0.40 0.02 0.12) = 0.261%
QB SER 113 - HN LYS+ 34 9.091% * 0.0786% (0.12 0.02 0.02) = 0.079%
Peak 683 (8.05, 7.73, 118.92 ppm):
7 chemical-shift based assignments, quality = 0.758, support = 9.28, residual support = 58.0:
T HN LEU 35 - HN LYS+ 34 14.286% * 78.2659% (0.84 10.00 10.56 73.65) = 78.266% kept
HN ASP- 30 - HN LYS+ 34 14.286% * 12.7665% (0.40 1.00 6.88 3.14) = 12.766% kept
HN ASP- 44 - HN LYS+ 34 14.286% * 4.1824% (0.36 1.00 2.46 0.02) = 4.182% kept
HN PHE 91 - HN LYS+ 34 14.286% * 2.9813% (0.79 1.00 0.80 0.02) = 2.981% kept
HN VAL 114 - HN LYS+ 34 14.286% * 1.5146% (0.88 1.00 0.37 0.02) = 1.515% kept
HN LYS+ 92 - HN LYS+ 34 14.286% * 0.2748% (0.68 1.00 0.09 0.02) = 0.275%
HN ASP- 54 - HN LYS+ 34 14.286% * 0.0145% (0.16 1.00 0.02 0.02) = 0.014%
Peak 684 (7.72, 7.73, 118.92 ppm):
1 diagonal assignment:
HN LYS+ 34 - HN LYS+ 34 (0.68) kept
Peak 685 (2.15, 7.73, 118.92 ppm):
3 chemical-shift based assignments, quality = 0.148, support = 7.19, residual support = 160.3:
O HB2 LYS+ 34 - HN LYS+ 34 33.333% * 81.1450% (0.12 10.0 8.40 195.75) = 81.145% kept
HB2 GLU- 36 - HN LYS+ 34 33.333% * 18.5395% (0.27 1.0 2.00 7.90) = 18.539% kept
HB ILE 48 - HN LYS+ 34 33.333% * 0.3155% (0.47 1.0 0.02 0.02) = 0.315%
Peak 686 (1.84, 7.73, 118.92 ppm):
11 chemical-shift based assignments, quality = 0.567, support = 5.16, residual support = 41.0:
HG2 LYS+ 32 - HN LYS+ 34 9.091% * 24.5379% (0.77 3.92 14.06) = 24.538% kept
HB2 LEU 35 - HN LYS+ 34 9.091% * 24.0320% (0.40 7.43 73.65) = 24.032% kept
HG LEU 35 - HN LYS+ 34 9.091% * 23.0530% (0.40 7.13 73.65) = 23.053% kept
QB LYS+ 32 - HN LYS+ 34 9.091% * 20.3993% (0.71 3.53 14.06) = 20.399% kept
HG3 PRO 17 - HN LYS+ 34 9.091% * 3.6056% (0.68 0.65 0.86) = 3.606% kept
HB VAL 82 - HN LYS+ 34 9.091% * 2.0900% (0.71 0.36 0.02) = 2.090% kept
HB2 LYS+ 58 - HN LYS+ 34 9.091% * 2.0519% (0.36 0.69 0.45) = 2.052% kept
HB2 LEU 50 - HN LYS+ 34 9.091% * 0.1365% (0.84 0.02 0.02) = 0.136%
HB3 MET 46 - HN LYS+ 34 9.091% * 0.0401% (0.25 0.02 0.02) = 0.040%
QB GLU- 60 - HN LYS+ 34 9.091% * 0.0286% (0.18 0.02 0.02) = 0.029%
HB2 LYS+ 69 - HN LYS+ 34 9.091% * 0.0253% (0.16 0.02 0.02) = 0.025%
Peak 687 (0.69, 7.73, 118.92 ppm):
6 chemical-shift based assignments, quality = 0.403, support = 1.06, residual support = 0.334:
QG2 THR 10 - HN LYS+ 34 16.667% * 35.9772% (0.27 1.85 0.68) = 35.977% kept
QD1 LEU 57 - HN LYS+ 34 16.667% * 28.2018% (0.47 0.83 0.18) = 28.202% kept
QG2 VAL 73 - HN LYS+ 34 16.667% * 20.6176% (0.50 0.56 0.17) = 20.618% kept
QG2 VAL 4 - HN LYS+ 34 16.667% * 13.2924% (0.47 0.39 0.02) = 13.292% kept
QG1 VAL 82 - HN LYS+ 34 16.667% * 1.2280% (0.84 0.02 0.02) = 1.228% kept
QD1 ILE 79 - HN LYS+ 34 16.667% * 0.6830% (0.47 0.02 0.02) = 0.683%
Peak 688 (0.34, 7.73, 118.92 ppm):
2 chemical-shift based assignments, quality = 0.834, support = 4.34, residual support = 8.45:
QD2 LEU 31 - HN LYS+ 34 50.000% * 99.5676% (0.84 4.35 8.49) = 99.568% kept
HB3 ARG+ 74 - HN LYS+ 34 50.000% * 0.4324% (0.12 0.13 0.02) = 0.432%
Peak 689 (2.94, 7.73, 118.92 ppm):
11 chemical-shift based assignments, quality = 0.747, support = 3.43, residual support = 15.7:
HE2 LYS+ 33 - HN LYS+ 34 9.091% * 64.8864% (0.85 4.73 23.64) = 64.886% kept
HE3 LYS+ 58 - HN LYS+ 34 9.091% * 11.3924% (0.85 0.83 0.45) = 11.392% kept
HB2 ASP- 30 - HN LYS+ 34 9.091% * 11.2518% (0.40 1.76 3.14) = 11.252% kept
HB3 PHE 16 - HN LYS+ 34 9.091% * 6.1276% (0.50 0.76 0.02) = 6.128% kept
HG2 MET 26 - HN LYS+ 34 9.091% * 3.9803% (0.50 0.49 0.02) = 3.980% kept
HB3 TYR 107 - HN LYS+ 34 9.091% * 0.8333% (0.68 0.08 0.02) = 0.833%
HB2 ASP- 70 - HN LYS+ 34 9.091% * 0.6268% (0.40 0.10 0.02) = 0.627%
HD3 ARG+ 74 - HN LYS+ 34 9.091% * 0.4185% (0.20 0.13 0.02) = 0.419%
HB2 PHE 51 - HN LYS+ 34 9.091% * 0.2278% (0.71 0.02 0.02) = 0.228%
HB2 ASP- 55 - HN LYS+ 34 9.091% * 0.1275% (0.40 0.02 0.02) = 0.128%
HB2 ASP- 63 - HN LYS+ 34 9.091% * 0.1275% (0.40 0.02 0.02) = 0.128%
Peak 690 (0.97, 7.73, 118.92 ppm):
6 chemical-shift based assignments, quality = 0.782, support = 2.68, residual support = 3.66:
QG2 VAL 43 - HN LYS+ 34 16.667% * 44.2270% (0.88 3.42 5.00) = 44.227% kept
QG2 THR 41 - HN LYS+ 34 16.667% * 25.0626% (0.71 2.41 4.20) = 25.063% kept
QG2 THR 10 - HN LYS+ 34 16.667% * 23.4363% (0.87 1.85 0.68) = 23.436% kept
QG1 VAL 43 - HN LYS+ 34 16.667% * 4.6833% (0.14 2.34 5.00) = 4.683% kept
HG LEU 57 - HN LYS+ 34 16.667% * 2.2517% (0.20 0.78 0.18) = 2.252% kept
HG3 ARG+ 74 - HN LYS+ 34 16.667% * 0.3391% (0.18 0.13 0.02) = 0.339%
Peak 691 (4.39, 7.73, 118.92 ppm):
9 chemical-shift based assignments, quality = 0.737, support = 1.46, residual support = 1.83:
HA ASP- 30 - HN LYS+ 34 11.111% * 44.0784% (0.88 1.95 3.14) = 44.078% kept
HA LYS+ 58 - HN LYS+ 34 11.111% * 22.8454% (0.71 1.26 0.45) = 22.845% kept
HB THR 42 - HN LYS+ 34 11.111% * 10.8847% (0.20 2.15 3.14) = 10.885% kept
HA ASP- 70 - HN LYS+ 34 11.111% * 9.0202% (0.87 0.41 0.02) = 9.020% kept
HA ARG+ 110 - HN LYS+ 34 11.111% * 8.4416% (0.82 0.40 0.02) = 8.442% kept
HA1 GLY 59 - HN LYS+ 34 11.111% * 2.2874% (0.43 0.21 0.02) = 2.287% kept
HA GLN 56 - HN LYS+ 34 11.111% * 1.5548% (0.47 0.13 0.02) = 1.555% kept
HA VAL 4 - HN LYS+ 34 11.111% * 0.8261% (0.40 0.08 0.02) = 0.826%
HB2 SER 67 - HN LYS+ 34 11.111% * 0.0614% (0.12 0.02 0.02) = 0.061%
Peak 692 (3.62, 7.73, 118.92 ppm):
3 chemical-shift based assignments, quality = 0.537, support = 6.84, residual support = 11.7:
HA LYS+ 32 - HN LYS+ 34 33.333% * 82.0883% (0.61 7.69 14.06) = 82.088% kept
HD3 PRO 17 - HN LYS+ 34 33.333% * 13.3734% (0.22 3.45 0.86) = 13.373% kept
HA ALA 24 - HN LYS+ 34 33.333% * 4.5383% (0.18 1.48 0.02) = 4.538% kept
Peak 693 (1.34, 7.73, 118.92 ppm):
12 chemical-shift based assignments, quality = 0.804, support = 6.0, residual support = 56.7:
HB3 LEU 35 - HN LYS+ 34 8.333% * 76.7593% (0.88 7.54 73.65) = 76.759% kept
HG3 LYS+ 58 - HN LYS+ 34 8.333% * 6.2643% (0.71 0.77 0.45) = 6.264% kept
QG2 THR 10 - HN LYS+ 34 8.333% * 5.8699% (0.28 1.85 0.68) = 5.870% kept
HB2 LYS+ 20 - HN LYS+ 34 8.333% * 4.4402% (0.74 0.52 0.91) = 4.440% kept
HB3 LYS+ 58 - HN LYS+ 34 8.333% * 4.1286% (0.50 0.71 0.45) = 4.129% kept
HG2 LYS+ 20 - HN LYS+ 34 8.333% * 1.8675% (0.64 0.25 0.91) = 1.868% kept
QG LYS+ 120 - HN LYS+ 34 8.333% * 0.2037% (0.88 0.02 0.02) = 0.204%
HB3 LEU 28 - HN LYS+ 34 8.333% * 0.1705% (0.74 0.02 0.02) = 0.171%
QG LYS+ 109 - HN LYS+ 34 8.333% * 0.0994% (0.43 0.02 0.02) = 0.099%
HG3 ARG+ 47 - HN LYS+ 34 8.333% * 0.0994% (0.43 0.02 0.02) = 0.099%
HB3 LEU 7 - HN LYS+ 34 8.333% * 0.0568% (0.25 0.02 0.02) = 0.057%
HB3 LYS+ 21 - HN LYS+ 34 8.333% * 0.0404% (0.18 0.02 0.13) = 0.040%
Peak 694 (2.61, 9.35, 118.89 ppm):
10 chemical-shift based assignments, quality = 0.955, support = 6.6, residual support = 79.2:
O QB ASN 29 - HN ASN 29 10.000% * 96.0951% (0.99 10.0 6.82 82.42) = 96.095% kept
HE3 LYS+ 32 - HN ASN 29 10.000% * 2.0202% (0.22 1.0 1.87 2.11) = 2.020% kept
HB3 ASP- 70 - HN ASN 29 10.000% * 1.1261% (0.28 1.0 0.84 0.02) = 1.126% kept
QB MET 102 - HN ASN 29 10.000% * 0.2976% (0.25 1.0 0.25 0.18) = 0.298%
HB3 ASP- 6 - HN ASN 29 10.000% * 0.0970% (0.99 1.0 0.02 0.02) = 0.097%
QE LYS+ 99 - HN ASN 29 10.000% * 0.0967% (0.99 1.0 0.02 0.02) = 0.097%
HB3 ASP- 75 - HN ASN 29 10.000% * 0.0870% (0.89 1.0 0.02 0.02) = 0.087%
HB3 HIS 80 - HN ASN 29 10.000% * 0.0704% (0.72 1.0 0.02 0.02) = 0.070%
HB3 ASP- 93 - HN ASN 29 10.000% * 0.0627% (0.64 1.0 0.02 0.02) = 0.063%
HB3 TYR 5 - HN ASN 29 10.000% * 0.0472% (0.48 1.0 0.02 0.02) = 0.047%
Peak 695 (9.35, 9.35, 118.89 ppm):
1 diagonal assignment:
HN ASN 29 - HN ASN 29 (0.96) kept
Peak 696 (4.33, 9.35, 118.89 ppm):
8 chemical-shift based assignments, quality = 0.669, support = 5.79, residual support = 73.9:
O HA ASN 29 - HN ASN 29 12.500% * 87.9409% (0.68 10.0 6.39 82.42) = 87.941% kept
HA ALA 65 - HN ASN 29 12.500% * 4.9841% (0.31 1.0 2.52 26.54) = 4.984% kept
HA LYS+ 66 - HN ASN 29 12.500% * 4.2681% (0.76 1.0 0.87 3.03) = 4.268% kept
HA ASP- 55 - HN ASN 29 12.500% * 2.4009% (0.86 1.0 0.43 0.25) = 2.401% kept
HA ASP- 75 - HN ASN 29 12.500% * 0.1269% (0.99 1.0 0.02 0.02) = 0.127%
HA SER 95 - HN ASN 29 12.500% * 0.1148% (0.89 1.0 0.02 0.02) = 0.115%
HA LYS+ 69 - HN ASN 29 12.500% * 0.1069% (0.83 1.0 0.02 0.02) = 0.107%
HA VAL 82 - HN ASN 29 12.500% * 0.0574% (0.45 1.0 0.02 0.02) = 0.057%
Peak 697 (3.89, 9.35, 118.89 ppm):
12 chemical-shift based assignments, quality = 0.596, support = 4.43, residual support = 15.2:
HB3 SER 27 - HN ASN 29 8.333% * 70.7729% (0.52 5.96 21.37) = 70.773% kept
HA LYS+ 33 - HN ASN 29 8.333% * 19.6039% (0.99 0.87 0.27) = 19.604% kept
HB3 SER 67 - HN ASN 29 8.333% * 4.9405% (0.52 0.42 1.22) = 4.940% kept
HA2 GLY 76 - HN ASN 29 8.333% * 3.0525% (0.17 0.77 0.02) = 3.052% kept
HA VAL 38 - HN ASN 29 8.333% * 0.4475% (0.99 0.02 0.02) = 0.447%
HB3 SER 45 - HN ASN 29 8.333% * 0.2921% (0.64 0.02 0.02) = 0.292%
HA LEU 68 - HN ASN 29 8.333% * 0.2921% (0.64 0.02 0.02) = 0.292%
HA1 GLY 108 - HN ASN 29 8.333% * 0.2024% (0.45 0.02 0.02) = 0.202%
HA VAL 39 - HN ASN 29 8.333% * 0.1255% (0.28 0.02 0.02) = 0.126%
QB SER 95 - HN ASN 29 8.333% * 0.1005% (0.22 0.02 0.02) = 0.101%
HB THR 41 - HN ASN 29 8.333% * 0.1005% (0.22 0.02 0.02) = 0.101%
HD3 PRO 23 - HN ASN 29 8.333% * 0.0697% (0.15 0.02 0.02) = 0.070%
Peak 698 (3.53, 9.35, 118.89 ppm):
1 chemical-shift based assignment, quality = 0.986, support = 10.0, residual support = 83.3:
HA2 GLY 64 - HN ASN 29 100.000% *100.0000% (0.99 10.03 83.33) = 100.000% kept
Peak 699 (1.36, 9.35, 118.89 ppm):
11 chemical-shift based assignments, quality = 0.648, support = 8.42, residual support = 87.8:
HB3 LEU 28 - HN ASN 29 9.091% * 51.1129% (0.76 9.38 99.11) = 51.113% kept
HG LEU 28 - HN ASN 29 9.091% * 37.4302% (0.56 9.27 99.11) = 37.430% kept
HB3 LEU 35 - HN ASN 29 9.091% * 5.2041% (0.37 1.94 0.76) = 5.204% kept
HB3 LYS+ 58 - HN ASN 29 9.091% * 3.5355% (0.68 0.73 0.02) = 3.535% kept
QG2 THR 10 - HN ASN 29 9.091% * 2.1125% (0.27 1.11 0.11) = 2.113% kept
QG LYS+ 109 - HN ASN 29 9.091% * 0.1413% (0.99 0.02 0.02) = 0.141%
HG3 ARG+ 47 - HN ASN 29 9.091% * 0.1413% (0.99 0.02 0.02) = 0.141%
HB3 LEU 7 - HN ASN 29 9.091% * 0.1376% (0.96 0.02 0.02) = 0.138%
HB2 LYS+ 20 - HN ASN 29 9.091% * 0.1090% (0.76 0.02 0.02) = 0.109%
QG LYS+ 120 - HN ASN 29 9.091% * 0.0535% (0.37 0.02 0.02) = 0.054%
QG LYS+ 119 - HN ASN 29 9.091% * 0.0220% (0.15 0.02 0.02) = 0.022%
Peak 700 (2.09, 9.35, 118.89 ppm):
6 chemical-shift based assignments, quality = 0.945, support = 7.78, residual support = 86.7:
HB2 LEU 28 - HN ASN 29 16.667% * 87.3176% (0.99 8.73 99.11) = 87.318% kept
HG3 GLN 56 - HN ASN 29 16.667% * 7.5732% (0.99 0.75 0.02) = 7.573% kept
HB2 LEU 31 - HN ASN 29 16.667% * 3.7309% (0.15 2.40 5.30) = 3.731% kept
HB2 LYS+ 34 - HN ASN 29 16.667% * 1.2411% (0.25 0.49 0.02) = 1.241% kept
HB VAL 43 - HN ASN 29 16.667% * 0.1062% (0.52 0.02 0.02) = 0.106%
HB VAL 38 - HN ASN 29 16.667% * 0.0311% (0.15 0.02 0.02) = 0.031%
Peak 701 (8.07, 9.35, 118.89 ppm):
7 chemical-shift based assignments, quality = 0.966, support = 5.76, residual support = 23.0:
T HN ASP- 30 - HN ASN 29 14.286% * 90.7860% (0.99 10.00 6.22 25.34) = 90.786% kept
HN ASP- 54 - HN ASN 29 14.286% * 5.2622% (0.86 1.00 1.33 0.21) = 5.262% kept
HN LEU 35 - HN ASN 29 14.286% * 3.3025% (0.60 1.00 1.20 0.76) = 3.302% kept
HN LEU 71 - HN ASN 29 14.286% * 0.5300% (0.34 1.00 0.34 0.26) = 0.530%
HN PHE 91 - HN ASN 29 14.286% * 0.0625% (0.68 1.00 0.02 0.02) = 0.063%
HN VAL 114 - HN ASN 29 14.286% * 0.0408% (0.45 1.00 0.02 0.02) = 0.041%
HN THR 106 - HN ASN 29 14.286% * 0.0159% (0.17 1.00 0.02 0.02) = 0.016%
Peak 702 (8.30, 9.35, 118.89 ppm):
6 chemical-shift based assignments, quality = 0.507, support = 7.38, residual support = 69.0:
T HN LEU 28 - HN ASN 29 16.667% * 69.5397% (0.41 10.00 9.89 99.11) = 69.540% kept
HN MET 102 - HN ASN 29 16.667% * 13.7076% (0.99 1.00 1.62 0.18) = 13.708% kept
HN ASP- 55 - HN ASN 29 16.667% * 9.5452% (0.48 1.00 2.32 0.25) = 9.545% kept
HN SER 103 - HN ASN 29 16.667% * 5.3023% (0.60 1.00 1.03 0.02) = 5.302% kept
HN VAL 39 - HN ASN 29 16.667% * 1.7234% (0.48 1.00 0.42 0.02) = 1.723% kept
HN GLN 56 - HN ASN 29 16.667% * 0.1817% (0.28 1.00 0.08 0.02) = 0.182%
Peak 703 (4.69, 9.35, 118.89 ppm):
5 chemical-shift based assignments, quality = 0.903, support = 4.52, residual support = 17.5:
HA SER 27 - HN ASN 29 20.000% * 81.6818% (0.94 5.23 21.37) = 81.682% kept
HA ASP- 63 - HN ASN 29 20.000% * 17.6905% (0.76 1.40 0.37) = 17.690% kept
HA ASN 88 - HN ASN 29 20.000% * 0.2862% (0.86 0.02 0.02) = 0.286%
HA MET 18 - HN ASN 29 20.000% * 0.2396% (0.72 0.02 0.02) = 0.240%
HA ASP- 52 - HN ASN 29 20.000% * 0.1018% (0.31 0.02 0.02) = 0.102%
Peak 704 (0.52, 9.35, 118.89 ppm):
1 chemical-shift based assignment, quality = 0.722, support = 8.41, residual support = 99.1:
QD1 LEU 28 - HN ASN 29 100.000% *100.0000% (0.72 8.41 99.11) = 100.000% kept
Peak 705 (0.82, 9.35, 118.89 ppm):
11 chemical-shift based assignments, quality = 0.506, support = 4.55, residual support = 44.9:
QD2 LEU 28 - HN ASN 29 9.091% * 45.1926% (0.25 8.74 99.11) = 45.193% kept
HG LEU 71 - HN ASN 29 9.091% * 19.3039% (0.68 1.36 0.26) = 19.304% kept
QD2 LEU 61 - HN ASN 29 9.091% * 17.5435% (0.92 0.92 0.11) = 17.543% kept
QG2 THR 10 - HN ASN 29 9.091% * 14.8003% (0.64 1.11 0.11) = 14.800% kept
QG2 VAL 39 - HN ASN 29 9.091% * 2.1655% (0.28 0.38 0.02) = 2.165% kept
QD1 ILE 9 - HN ASN 29 9.091% * 0.2966% (0.17 0.08 0.02) = 0.297%
QG2 ILE 79 - HN ASN 29 9.091% * 0.2181% (0.52 0.02 0.02) = 0.218%
QG2 VAL 84 - HN ASN 29 9.091% * 0.2018% (0.48 0.02 0.02) = 0.202%
QG2 ILE 9 - HN ASN 29 9.091% * 0.1034% (0.25 0.02 0.02) = 0.103%
QG1 VAL 84 - HN ASN 29 9.091% * 0.0923% (0.22 0.02 0.02) = 0.092%
QD2 LEU 7 - HN ASN 29 9.091% * 0.0821% (0.20 0.02 0.02) = 0.082%
Peak 706 (5.20, 9.35, 118.89 ppm):
1 chemical-shift based assignment, quality = 0.153, support = 0.313, residual support = 0.313:
HA LEU 50 - HN ASN 29 100.000% *100.0000% (0.15 0.31 0.31) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 707 (7.49, 9.35, 118.89 ppm):
1 chemical-shift based assignment, quality = 0.523, support = 6.82, residual support = 82.4:
T HD21 ASN 29 - HN ASN 29 100.000% *100.0000% (0.52 10.00 6.82 82.42) = 100.000% kept
Peak 708 (2.91, 9.35, 118.89 ppm):
9 chemical-shift based assignments, quality = 0.924, support = 3.07, residual support = 18.2:
HB2 ASP- 30 - HN ASN 29 11.111% * 71.6725% (0.96 4.04 25.34) = 71.672% kept
HB2 ASP- 63 - HN ASN 29 11.111% * 15.3820% (0.96 0.87 0.37) = 15.382% kept
HB2 ASP- 54 - HN ASN 29 11.111% * 5.3088% (0.76 0.38 0.21) = 5.309% kept
HE3 LYS+ 33 - HN ASN 29 11.111% * 3.9563% (0.72 0.30 0.27) = 3.956% kept
HB2 ASP- 70 - HN ASN 29 11.111% * 1.8394% (0.96 0.10 0.02) = 1.839% kept
HE2 LYS+ 33 - HN ASN 29 11.111% * 1.0782% (0.20 0.30 0.27) = 1.078% kept
HD3 ARG+ 74 - HN ASN 29 11.111% * 0.3603% (0.97 0.02 0.02) = 0.360%
HB3 PHE 16 - HN ASN 29 11.111% * 0.3297% (0.89 0.02 0.02) = 0.330%
HE3 LYS+ 58 - HN ASN 29 11.111% * 0.0727% (0.20 0.02 0.02) = 0.073%
Peak 709 (3.94, 8.34, 118.89 ppm):
6 chemical-shift based assignments, quality = 0.908, support = 1.68, residual support = 1.53:
O QA GLY 87 - HN ASN 88 16.667% * 96.2834% (0.92 10.0 1.72 1.59) = 96.283% kept
QA GLY 86 - HN ASN 88 16.667% * 3.4389% (0.76 1.0 0.74 0.02) = 3.439% kept
HA GLU- 36 - HN ASN 88 16.667% * 0.1146% (0.94 1.0 0.02 0.02) = 0.115%
HA LEU 28 - HN ASN 88 16.667% * 0.0590% (0.48 1.0 0.02 0.02) = 0.059%
HD3 PRO 23 - HN ASN 88 16.667% * 0.0543% (0.44 1.0 0.02 0.02) = 0.054%
HA2 GLY 76 - HN ASN 88 16.667% * 0.0498% (0.41 1.0 0.02 1.58) = 0.050%
Peak 710 (2.77, 8.34, 118.89 ppm):
3 chemical-shift based assignments, quality = 0.99, support = 3.92, residual support = 41.3:
O QB ASN 88 - HN ASN 88 33.333% * 99.8478% (0.99 10.0 3.93 41.31) = 99.848% kept
HB2 ASP- 6 - HN ASN 88 33.333% * 0.0996% (0.99 1.0 0.02 0.02) = 0.100%
HG2 GLU- 36 - HN ASN 88 33.333% * 0.0525% (0.52 1.0 0.02 0.02) = 0.053%
Peak 711 (8.34, 8.34, 118.89 ppm):
1 diagonal assignment:
HN ASN 88 - HN ASN 88 (0.92) kept
Peak 712 (4.71, 8.34, 118.89 ppm):
4 chemical-shift based assignments, quality = 0.749, support = 3.42, residual support = 40.6:
O HA ASN 88 - HN ASN 88 25.000% * 98.2244% (0.76 10.0 3.46 41.31) = 98.224% kept
HA SER 27 - HN ASN 88 25.000% * 1.5400% (0.28 1.0 0.86 0.79) = 1.540% kept
HA ASP- 52 - HN ASN 88 25.000% * 0.1240% (0.96 1.0 0.02 0.02) = 0.124%
HA ASP- 63 - HN ASN 88 25.000% * 0.1115% (0.86 1.0 0.02 0.02) = 0.111%
Peak 714 (-1.14, 8.34, 118.89 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 715 (8.50, 8.34, 118.89 ppm):
3 chemical-shift based assignments, quality = 0.969, support = 1.16, residual support = 4.68:
HN ASN 12 - HN ASN 88 33.333% * 52.8272% (0.99 1.54 8.46) = 52.827% kept
HN GLU- 60 - HN ASN 88 33.333% * 26.3832% (0.94 0.81 0.24) = 26.383% kept
HN LEU 68 - HN ASN 88 33.333% * 20.7896% (0.96 0.63 0.72) = 20.790% kept
Peak 716 (7.62, 8.34, 118.89 ppm):
5 chemical-shift based assignments, quality = 0.973, support = 3.14, residual support = 40.6:
T HD21 ASN 88 - HN ASN 88 20.000% * 98.3077% (0.98 10.00 3.18 41.31) = 98.308% kept
HN TYR 77 - HN ASN 88 20.000% * 1.5584% (0.44 1.00 0.70 1.15) = 1.558% kept
HN PHE 16 - HN ASN 88 20.000% * 0.0890% (0.89 1.00 0.02 0.02) = 0.089%
HN ASP- 75 - HN ASN 88 20.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.028%
HE21 GLN 56 - HN ASN 88 20.000% * 0.0174% (0.17 1.00 0.02 0.02) = 0.017%
Peak 717 (4.63, 7.63, 118.84 ppm):
7 chemical-shift based assignments, quality = 0.486, support = 4.12, residual support = 44.8:
O HA ASP- 15 - HN PHE 16 14.286% * 80.8302% (0.49 10.0 3.94 27.06) = 80.830% kept
HA PRO 17 - HN PHE 16 14.286% * 18.9895% (0.47 1.0 4.96 120.96) = 18.989% kept
HA THR 42 - HN PHE 16 14.286% * 0.0524% (0.32 1.0 0.02 0.02) = 0.052%
HA ARG+ 47 - HN PHE 16 14.286% * 0.0491% (0.30 1.0 0.02 0.02) = 0.049%
HA SER 67 - HN PHE 16 14.286% * 0.0304% (0.18 1.0 0.02 0.12) = 0.030%
HA LEU 61 - HN PHE 16 14.286% * 0.0304% (0.18 1.0 0.02 0.02) = 0.030%
HA TRP 117 - HN PHE 16 14.286% * 0.0180% (0.11 1.0 0.02 0.02) = 0.018%
Peak 718 (2.92, 7.63, 118.84 ppm):
11 chemical-shift based assignments, quality = 0.481, support = 5.77, residual support = 103.9:
O HB3 PHE 16 - HN PHE 16 9.091% * 93.1622% (0.49 10.0 6.15 111.54) = 93.162% kept
HB2 ASP- 54 - HN PHE 16 9.091% * 2.1352% (0.28 1.0 0.80 0.14) = 2.135% kept
HD3 ARG+ 74 - HN PHE 16 9.091% * 2.1331% (0.43 1.0 0.52 0.02) = 2.133% kept
HB2 ASP- 63 - HN PHE 16 9.091% * 1.3121% (0.49 1.0 0.28 0.02) = 1.312% kept
HB2 ASP- 70 - HN PHE 16 9.091% * 1.0191% (0.49 1.0 0.22 0.02) = 1.019% kept
HB2 ASP- 30 - HN PHE 16 9.091% * 0.0938% (0.49 1.0 0.02 0.02) = 0.094%
HE3 LYS+ 33 - HN PHE 16 9.091% * 0.0495% (0.26 1.0 0.02 0.16) = 0.049%
HE2 LYS+ 33 - HN PHE 16 9.091% * 0.0321% (0.17 1.0 0.02 0.16) = 0.032%
HE3 LYS+ 58 - HN PHE 16 9.091% * 0.0321% (0.17 1.0 0.02 0.02) = 0.032%
HB2 PHE 51 - HN PHE 16 9.091% * 0.0165% (0.09 1.0 0.02 0.02) = 0.016%
HB3 TYR 107 - HN PHE 16 9.091% * 0.0145% (0.08 1.0 0.02 0.02) = 0.015%
Peak 719 (8.44, 7.63, 118.84 ppm):
5 chemical-shift based assignments, quality = 0.317, support = 3.7, residual support = 15.1:
T HN ASP- 15 - HN PHE 16 20.000% * 52.1513% (0.34 10.00 5.15 27.06) = 52.151% kept
T HN ALA 13 - HN PHE 16 20.000% * 46.0489% (0.30 10.00 2.19 2.10) = 46.049% kept
HN LYS+ 69 - HN PHE 16 20.000% * 1.2357% (0.28 1.00 0.57 0.02) = 1.236% kept
HN SER 95 - HN PHE 16 20.000% * 0.5524% (0.28 1.00 0.26 0.10) = 0.552%
HN GLU- 89 - HN PHE 16 20.000% * 0.0117% (0.08 1.00 0.02 0.02) = 0.012%
Peak 720 (5.00, 7.63, 118.84 ppm):
1 chemical-shift based assignment, quality = 0.411, support = 6.3, residual support = 111.5:
O HA PHE 16 - HN PHE 16 100.000% *100.0000% (0.41 10.0 6.30 111.54) = 100.000% kept
Peak 721 (7.63, 7.63, 118.84 ppm):
1 diagonal assignment:
HN PHE 16 - HN PHE 16 (0.49) kept
Peak 722 (2.48, 7.63, 118.84 ppm):
5 chemical-shift based assignments, quality = 0.476, support = 3.84, residual support = 22.0:
QB ASP- 15 - HN PHE 16 20.000% * 81.3244% (0.48 4.60 27.06) = 81.324% kept
HB3 ASP- 54 - HN PHE 16 20.000% * 9.2993% (0.48 0.53 0.14) = 9.299% kept
HB3 ASP- 90 - HN PHE 16 20.000% * 8.6382% (0.44 0.53 0.10) = 8.638% kept
HB3 ASP- 63 - HN PHE 16 20.000% * 0.6824% (0.07 0.28 0.02) = 0.682%
HB3 ASP- 83 - HN PHE 16 20.000% * 0.0556% (0.08 0.02 0.02) = 0.056%
Peak 723 (3.15, 7.63, 118.84 ppm):
2 chemical-shift based assignments, quality = 0.455, support = 5.92, residual support = 111.5:
O HB2 PHE 16 - HN PHE 16 50.000% * 99.9853% (0.45 10.0 5.92 111.54) = 99.985% kept
HA VAL 73 - HN PHE 16 50.000% * 0.0147% (0.07 1.0 0.02 0.02) = 0.015%
Peak 724 (1.13, 7.63, 118.84 ppm):
9 chemical-shift based assignments, quality = 0.443, support = 2.37, residual support = 4.29:
QG2 THR 14 - HN PHE 16 11.111% * 53.1548% (0.44 3.52 7.07) = 53.155% kept
QG2 THR 10 - HN PHE 16 11.111% * 20.1063% (0.42 1.40 1.12) = 20.106% kept
HG3 ARG+ 78 - HN PHE 16 11.111% * 17.9723% (0.48 1.11 1.59) = 17.972% kept
HB3 LEU 68 - HN PHE 16 11.111% * 5.0267% (0.48 0.31 0.14) = 5.027% kept
QG2 THR 2 - HN PHE 16 11.111% * 3.3107% (0.43 0.23 0.30) = 3.311% kept
HB3 LYS+ 20 - HN PHE 16 11.111% * 0.2446% (0.36 0.02 0.02) = 0.245%
HG2 ARG+ 74 - HN PHE 16 11.111% * 0.0667% (0.10 0.02 0.02) = 0.067%
HG3 LYS+ 20 - HN PHE 16 11.111% * 0.0590% (0.09 0.02 0.02) = 0.059%
QG2 THR 111 - HN PHE 16 11.111% * 0.0590% (0.09 0.02 0.02) = 0.059%
Peak 725 (7.28, 7.63, 118.84 ppm):
4 chemical-shift based assignments, quality = 0.348, support = 5.87, residual support = 81.0:
QD PHE 16 - HN PHE 16 25.000% * 72.5708% (0.32 7.65 111.54) = 72.571% kept
QE PHE 91 - HN PHE 16 25.000% * 19.1892% (0.44 1.46 0.30) = 19.189% kept
HN ASP- 63 - HN PHE 16 25.000% * 6.2660% (0.36 0.59 0.02) = 6.266% kept
HE1 HIS 80 - HN PHE 16 25.000% * 1.9740% (0.47 0.14 0.10) = 1.974% kept
Peak 726 (4.17, 7.63, 118.84 ppm):
9 chemical-shift based assignments, quality = 0.442, support = 2.39, residual support = 5.75:
HB THR 14 - HN PHE 16 11.111% * 81.1626% (0.47 2.90 7.07) = 81.163% kept
HA GLU- 89 - HN PHE 16 11.111% * 6.4991% (0.48 0.22 0.02) = 6.499% kept
HA LEU 37 - HN PHE 16 11.111% * 4.1292% (0.48 0.14 0.02) = 4.129% kept
HA THR 85 - HN PHE 16 11.111% * 2.7322% (0.26 0.18 0.02) = 2.732% kept
HA1 GLY 76 - HN PHE 16 11.111% * 2.1206% (0.14 0.26 0.02) = 2.121% kept
HA THR 2 - HN PHE 16 11.111% * 1.8223% (0.12 0.25 0.30) = 1.822% kept
HA LYS+ 118 - HN PHE 16 11.111% * 0.5465% (0.45 0.02 0.02) = 0.547%
HA GLU- 98 - HN PHE 16 11.111% * 0.5136% (0.43 0.02 0.02) = 0.514%
HA VAL 84 - HN PHE 16 11.111% * 0.4741% (0.39 0.02 0.02) = 0.474%
Peak 727 (4.49, 7.63, 118.84 ppm):
8 chemical-shift based assignments, quality = 0.423, support = 2.01, residual support = 4.3:
HA THR 14 - HN PHE 16 12.500% * 54.8490% (0.44 3.04 7.07) = 54.849% kept
HA ALA 13 - HN PHE 16 12.500% * 18.7164% (0.39 1.16 2.10) = 18.716% kept
HA ASP- 90 - HN PHE 16 12.500% * 12.7183% (0.49 0.64 0.10) = 12.718% kept
HA THR 62 - HN PHE 16 12.500% * 5.5721% (0.49 0.28 0.11) = 5.572% kept
HA ASP- 44 - HN PHE 16 12.500% * 4.3220% (0.20 0.52 0.13) = 4.322% kept
HB THR 11 - HN PHE 16 12.500% * 2.5050% (0.22 0.28 0.02) = 2.505% kept
HA ASP- 93 - HN PHE 16 12.500% * 1.0254% (0.30 0.08 0.02) = 1.025% kept
HA MET 96 - HN PHE 16 12.500% * 0.2918% (0.36 0.02 0.14) = 0.292%
Peak 729 (-1.14, 7.63, 118.84 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 730 (4.86, 7.63, 118.84 ppm):
4 chemical-shift based assignments, quality = 0.386, support = 0.263, residual support = 0.492:
HA ASP- 54 - HN PHE 16 25.000% * 43.3657% (0.47 0.28 0.14) = 43.366% kept
HA ILE 79 - HN PHE 16 25.000% * 29.4317% (0.39 0.22 0.56) = 29.432% kept
HA THR 10 - HN PHE 16 25.000% * 23.9972% (0.22 0.32 1.12) = 23.997% kept
HA ASP- 83 - HN PHE 16 25.000% * 3.2054% (0.48 0.02 0.02) = 3.205% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 731 (1.85, 8.62, 118.62 ppm):
11 chemical-shift based assignments, quality = 0.843, support = 3.78, residual support = 33.9:
O HB VAL 82 - HN VAL 82 9.091% * 87.3600% (0.88 10.0 4.05 38.62) = 87.360% kept
HB2 LYS+ 58 - HN VAL 82 9.091% * 8.2207% (0.64 1.0 2.57 1.97) = 8.221% kept
HB2 LEU 50 - HN VAL 82 9.091% * 2.5475% (0.61 1.0 0.84 1.23) = 2.547% kept
QB GLU- 60 - HN VAL 82 9.091% * 1.4200% (0.40 1.0 0.72 0.02) = 1.420% kept
HG2 LYS+ 32 - HN VAL 82 9.091% * 0.1915% (0.50 1.0 0.08 0.02) = 0.192%
QB LYS+ 32 - HN VAL 82 9.091% * 0.0874% (0.88 1.0 0.02 0.02) = 0.087%
HG3 PRO 17 - HN VAL 82 9.091% * 0.0864% (0.87 1.0 0.02 0.02) = 0.086%
HB2 LYS+ 69 - HN VAL 82 9.091% * 0.0362% (0.36 1.0 0.02 0.02) = 0.036%
HG LEU 35 - HN VAL 82 9.091% * 0.0174% (0.18 1.0 0.02 0.02) = 0.017%
HB2 LEU 35 - HN VAL 82 9.091% * 0.0174% (0.18 1.0 0.02 0.02) = 0.017%
QB GLU- 98 - HN VAL 82 9.091% * 0.0154% (0.16 1.0 0.02 0.02) = 0.015%
Peak 732 (0.69, 8.62, 118.62 ppm):
7 chemical-shift based assignments, quality = 0.533, support = 3.36, residual support = 25.6:
QG1 VAL 82 - HN VAL 82 14.286% * 65.0129% (0.68 4.30 38.62) = 65.013% kept
QG2 THR 10 - HN VAL 82 14.286% * 13.2961% (0.25 2.34 2.35) = 13.296% kept
QD1 LEU 57 - HN VAL 82 14.286% * 9.2134% (0.27 1.51 0.83) = 9.213% kept
QD1 ILE 79 - HN VAL 82 14.286% * 7.5968% (0.27 1.24 1.83) = 7.597% kept
QG2 VAL 73 - HN VAL 82 14.286% * 3.1186% (0.30 0.46 0.02) = 3.119% kept
QD1 LEU 31 - HN VAL 82 14.286% * 1.6401% (0.16 0.47 0.02) = 1.640% kept
QG2 VAL 4 - HN VAL 82 14.286% * 0.1221% (0.27 0.02 0.02) = 0.122%
Peak 733 (5.24, 8.62, 118.62 ppm):
3 chemical-shift based assignments, quality = 0.858, support = 3.19, residual support = 13.1:
O HA ALA 81 - HN VAL 82 33.333% * 89.8999% (0.88 10.0 3.36 14.44) = 89.900% kept
HA LEU 50 - HN VAL 82 33.333% * 6.6611% (0.64 1.0 2.02 1.23) = 6.661% kept
HA TYR 22 - HN VAL 82 33.333% * 3.4390% (0.71 1.0 0.95 0.02) = 3.439% kept
Peak 734 (8.61, 8.62, 118.62 ppm):
1 diagonal assignment:
HN VAL 82 - HN VAL 82 (0.77) kept
Peak 735 (1.07, 8.62, 118.62 ppm):
5 chemical-shift based assignments, quality = 0.842, support = 2.33, residual support = 8.24:
QB ALA 81 - HN VAL 82 20.000% * 49.3796% (0.88 2.56 14.44) = 49.380% kept
QG2 THR 10 - HN VAL 82 20.000% * 43.9618% (0.86 2.34 2.35) = 43.962% kept
HB3 LEU 50 - HN VAL 82 20.000% * 6.3298% (0.50 0.57 1.23) = 6.330% kept
QD2 LEU 71 - HN VAL 82 20.000% * 0.2205% (0.50 0.02 0.02) = 0.221%
HG3 LYS+ 32 - HN VAL 82 20.000% * 0.1083% (0.25 0.02 0.02) = 0.108%
Peak 737 (9.06, 8.62, 118.62 ppm):
1 chemical-shift based assignment, quality = 0.87, support = 8.03, residual support = 20.6:
T HN ARG+ 47 - HN VAL 82 100.000% *100.0000% (0.87 10.00 8.03 20.59) = 100.000% kept
Peak 738 (4.31, 8.62, 118.62 ppm):
8 chemical-shift based assignments, quality = 0.88, support = 3.6, residual support = 38.0:
O HA VAL 82 - HN VAL 82 12.500% * 98.4554% (0.89 10.0 3.65 38.62) = 98.455% kept
HA ASP- 55 - HN VAL 82 12.500% * 1.2703% (0.64 1.0 0.35 0.02) = 1.270% kept
HB2 SER 27 - HN VAL 82 12.500% * 0.0717% (0.64 1.0 0.02 0.02) = 0.072%
HA SER 95 - HN VAL 82 12.500% * 0.0678% (0.61 1.0 0.02 0.02) = 0.068%
HA ASP- 75 - HN VAL 82 12.500% * 0.0480% (0.43 1.0 0.02 0.02) = 0.048%
HA LYS+ 109 - HN VAL 82 12.500% * 0.0442% (0.40 1.0 0.02 0.02) = 0.044%
HA THR 111 - HN VAL 82 12.500% * 0.0274% (0.25 1.0 0.02 0.02) = 0.027%
HA LYS+ 69 - HN VAL 82 12.500% * 0.0152% (0.14 1.0 0.02 0.02) = 0.015%
Peak 740 (0.86, 8.62, 118.62 ppm):
13 chemical-shift based assignments, quality = 0.605, support = 2.11, residual support = 3.38:
QG1 VAL 84 - HN VAL 82 7.692% * 21.0594% (0.71 2.38 7.14) = 21.059% kept
QG2 THR 10 - HN VAL 82 7.692% * 19.3508% (0.66 2.34 2.35) = 19.351% kept
QG2 ILE 79 - HN VAL 82 7.692% * 14.9086% (0.40 3.01 1.83) = 14.909% kept
QG2 ILE 9 - HN VAL 82 7.692% * 13.7541% (0.68 1.63 0.66) = 13.754% kept
QG2 VAL 84 - HN VAL 82 7.692% * 12.7999% (0.43 2.38 7.14) = 12.800% kept
QG2 VAL 39 - HN VAL 82 7.692% * 11.2083% (0.64 1.40 0.70) = 11.208% kept
QD1 LEU 50 - HN VAL 82 7.692% * 3.5202% (0.74 0.38 1.23) = 3.520% kept
QD1 ILE 9 - HN VAL 82 7.692% * 2.7112% (0.77 0.28 0.66) = 2.711% kept
QD2 LEU 37 - HN VAL 82 7.692% * 0.2207% (0.89 0.02 0.02) = 0.221%
QD1 LEU 68 - HN VAL 82 7.692% * 0.2207% (0.89 0.02 0.02) = 0.221%
QD1 LEU 7 - HN VAL 82 7.692% * 0.1341% (0.54 0.02 0.02) = 0.134%
HG LEU 71 - HN VAL 82 7.692% * 0.0683% (0.27 0.02 0.02) = 0.068%
QG1 VAL 114 - HN VAL 82 7.692% * 0.0438% (0.18 0.02 0.02) = 0.044%
Peak 741 (2.01, 8.62, 118.62 ppm):
14 chemical-shift based assignments, quality = 0.794, support = 2.1, residual support = 5.85:
HG3 MET 46 - HN VAL 82 7.143% * 52.7794% (0.89 3.19 10.44) = 52.779% kept
HB2 GLU- 19 - HN VAL 82 7.143% * 15.7303% (0.64 1.31 0.84) = 15.730% kept
HB ILE 9 - HN VAL 82 7.143% * 13.4313% (0.84 0.86 0.66) = 13.431% kept
HG3 GLU- 60 - HN VAL 82 7.143% * 8.8630% (0.82 0.58 0.02) = 8.863% kept
HB ILE 79 - HN VAL 82 7.143% * 6.0869% (0.54 0.61 1.83) = 6.087% kept
QB MET 18 - HN VAL 82 7.143% * 1.6648% (0.40 0.22 0.02) = 1.665% kept
HB3 LYS+ 34 - HN VAL 82 7.143% * 0.3305% (0.89 0.02 0.02) = 0.331%
QG MET 102 - HN VAL 82 7.143% * 0.2873% (0.77 0.02 0.02) = 0.287%
HB3 MET 26 - HN VAL 82 7.143% * 0.2009% (0.54 0.02 0.02) = 0.201%
QB LYS+ 99 - HN VAL 82 7.143% * 0.2009% (0.54 0.02 0.02) = 0.201%
HB VAL 114 - HN VAL 82 7.143% * 0.1743% (0.47 0.02 0.02) = 0.174%
HB VAL 97 - HN VAL 82 7.143% * 0.1022% (0.27 0.02 0.02) = 0.102%
QG MET 96 - HN VAL 82 7.143% * 0.0826% (0.22 0.02 0.02) = 0.083%
HG2 PRO 17 - HN VAL 82 7.143% * 0.0656% (0.18 0.02 0.02) = 0.066%
Peak 742 (5.10, 8.62, 118.62 ppm):
2 chemical-shift based assignments, quality = 0.583, support = 2.82, residual support = 9.47:
HA MET 46 - HN VAL 82 50.000% * 90.3266% (0.61 3.05 10.44) = 90.327% kept
HA THR 11 - HN VAL 82 50.000% * 9.6734% (0.33 0.60 0.34) = 9.673% kept
Peak 743 (1.58, 8.62, 118.62 ppm):
10 chemical-shift based assignments, quality = 0.778, support = 2.03, residual support = 8.93:
HG2 ARG+ 47 - HN VAL 82 10.000% * 35.4152% (0.89 2.81 20.59) = 35.415% kept
HB2 LEU 57 - HN VAL 82 10.000% * 20.0182% (0.87 1.62 0.83) = 20.018% kept
QD LYS+ 58 - HN VAL 82 10.000% * 18.4195% (0.88 1.47 1.97) = 18.420% kept
HB3 GLN 49 - HN VAL 82 10.000% * 15.2081% (0.57 1.86 6.10) = 15.208% kept
HB3 LYS+ 58 - HN VAL 82 10.000% * 9.2176% (0.39 1.68 1.97) = 9.218% kept
QD LYS+ 66 - HN VAL 82 10.000% * 1.0624% (0.54 0.14 0.02) = 1.062% kept
QB ARG+ 115 - HN VAL 82 10.000% * 0.2519% (0.89 0.02 0.02) = 0.252%
HG3 LYS+ 34 - HN VAL 82 10.000% * 0.2264% (0.80 0.02 0.02) = 0.226%
QD LYS+ 69 - HN VAL 82 10.000% * 0.0947% (0.33 0.02 0.02) = 0.095%
HB3 LEU 37 - HN VAL 82 10.000% * 0.0861% (0.30 0.02 0.02) = 0.086%
Peak 744 (1.32, 8.62, 118.62 ppm):
11 chemical-shift based assignments, quality = 0.545, support = 1.76, residual support = 3.49:
HG3 LYS+ 58 - HN VAL 82 9.091% * 23.7149% (0.87 1.32 1.97) = 23.715% kept
HG12 ILE 48 - HN VAL 82 9.091% * 17.9125% (0.25 3.51 11.80) = 17.913% kept
HB3 LYS+ 58 - HN VAL 82 9.091% * 15.1154% (0.44 1.68 1.97) = 15.115% kept
QG2 THR 10 - HN VAL 82 9.091% * 14.7057% (0.30 2.34 2.35) = 14.706% kept
HG2 LYS+ 20 - HN VAL 82 9.091% * 13.7074% (0.89 0.75 1.27) = 13.707% kept
HB3 LYS+ 21 - HN VAL 82 9.091% * 7.3413% (0.57 0.62 0.10) = 7.341% kept
HB2 LYS+ 20 - HN VAL 82 9.091% * 6.7524% (0.30 1.08 1.27) = 6.752% kept
QG LYS+ 120 - HN VAL 82 9.091% * 0.2668% (0.64 0.02 0.02) = 0.267%
HB3 LEU 35 - HN VAL 82 9.091% * 0.2668% (0.64 0.02 0.02) = 0.267%
HB3 LEU 28 - HN VAL 82 9.091% * 0.1253% (0.30 0.02 0.02) = 0.125%
QG LYS+ 92 - HN VAL 82 9.091% * 0.0916% (0.22 0.02 0.02) = 0.092%
Peak 745 (8.75, 8.62, 118.62 ppm):
2 chemical-shift based assignments, quality = 0.368, support = 1.37, residual support = 1.24:
HN LYS+ 20 - HN VAL 82 50.000% * 97.9289% (0.36 1.40 1.27) = 97.929% kept
HN LYS+ 32 - HN VAL 82 50.000% * 2.0711% (0.54 0.02 0.02) = 2.071% kept
Peak 746 (2.41, 8.28, 118.51 ppm):
2 chemical-shift based assignments, quality = 0.458, support = 3.45, residual support = 24.4:
O HB3 ASP- 55 - HN ASP- 55 50.000% * 98.8132% (0.46 10.0 3.49 24.72) = 98.813% kept
HG3 MET 26 - HN ASP- 55 50.000% * 1.1868% (0.63 1.0 0.17 0.02) = 1.187% kept
Peak 747 (4.33, 8.28, 118.51 ppm):
9 chemical-shift based assignments, quality = 0.66, support = 3.47, residual support = 23.7:
O HA ASP- 55 - HN ASP- 55 11.111% * 95.7316% (0.66 10.0 3.60 24.72) = 95.732% kept
HA ASN 29 - HN ASP- 55 11.111% * 3.7062% (0.69 1.0 0.74 0.25) = 3.706% kept
HA ASP- 75 - HN ASP- 55 11.111% * 0.1185% (0.82 1.0 0.02 0.02) = 0.118%
HA LYS+ 69 - HN ASP- 55 11.111% * 0.1156% (0.80 1.0 0.02 0.02) = 0.116%
HA LYS+ 66 - HN ASP- 55 11.111% * 0.1087% (0.75 1.0 0.02 0.02) = 0.109%
HA SER 95 - HN ASP- 55 11.111% * 0.1003% (0.69 1.0 0.02 0.02) = 0.100%
HA ALA 65 - HN ASP- 55 11.111% * 0.0515% (0.36 1.0 0.02 0.02) = 0.051%
HA VAL 82 - HN ASP- 55 11.111% * 0.0427% (0.30 1.0 0.02 0.02) = 0.043%
HB2 SER 67 - HN ASP- 55 11.111% * 0.0248% (0.17 1.0 0.02 0.02) = 0.025%
Peak 748 (8.08, 8.28, 118.51 ppm):
9 chemical-shift based assignments, quality = 0.748, support = 4.78, residual support = 9.34:
T HN ASP- 54 - HN ASP- 55 11.111% * 61.8521% (0.87 10.00 6.57 14.55) = 61.852% kept
T HN LEU 71 - HN ASP- 55 11.111% * 37.7867% (0.56 10.00 1.89 0.89) = 37.787% kept
T HN PHE 91 - HN ASP- 55 11.111% * 0.2321% (0.33 10.00 0.02 0.02) = 0.232%
HN ASP- 30 - HN ASP- 55 11.111% * 0.0517% (0.72 1.00 0.02 0.02) = 0.052%
HN THR 106 - HN ASP- 55 11.111% * 0.0254% (0.36 1.00 0.02 0.02) = 0.025%
HN LEU 35 - HN ASP- 55 11.111% * 0.0191% (0.27 1.00 0.02 0.02) = 0.019%
HN VAL 114 - HN ASP- 55 11.111% * 0.0122% (0.17 1.00 0.02 0.02) = 0.012%
HN THR 2 - HN ASP- 55 11.111% * 0.0122% (0.17 1.00 0.02 0.02) = 0.012%
HN LYS+ 119 - HN ASP- 55 11.111% * 0.0084% (0.12 1.00 0.02 0.02) = 0.008%
Peak 749 (8.28, 8.28, 118.51 ppm):
1 diagonal assignment:
HN ASP- 55 - HN ASP- 55 (0.84) kept
Peak 750 (4.84, 8.28, 118.51 ppm):
5 chemical-shift based assignments, quality = 0.386, support = 2.97, residual support = 14.5:
O HA ASP- 54 - HN ASP- 55 20.000% * 99.4091% (0.39 10.0 2.99 14.55) = 99.409% kept
HA THR 10 - HN ASP- 55 20.000% * 0.2097% (0.82 1.0 0.02 0.02) = 0.210%
HA ASN 12 - HN ASP- 55 20.000% * 0.1989% (0.78 1.0 0.02 0.02) = 0.199%
HA ILE 79 - HN ASP- 55 20.000% * 0.1434% (0.56 1.0 0.02 0.02) = 0.143%
HA ASP- 83 - HN ASP- 55 20.000% * 0.0388% (0.15 1.0 0.02 0.02) = 0.039%
Peak 751 (3.77, 8.28, 118.51 ppm):
3 chemical-shift based assignments, quality = 0.775, support = 3.07, residual support = 13.0:
HA2 GLY 53 - HN ASP- 55 33.333% * 99.6936% (0.78 3.08 13.07) = 99.694% kept
HA2 GLY 40 - HN ASP- 55 33.333% * 0.1800% (0.22 0.02 0.02) = 0.180%
HA2 GLY 108 - HN ASP- 55 33.333% * 0.1264% (0.15 0.02 0.02) = 0.126%
Peak 752 (4.00, 8.28, 118.51 ppm):
3 chemical-shift based assignments, quality = 0.856, support = 3.05, residual support = 12.9:
HA1 GLY 53 - HN ASP- 55 33.333% * 98.9781% (0.87 3.08 13.07) = 98.978% kept
HA VAL 97 - HN ASP- 55 33.333% * 0.6313% (0.85 0.02 0.02) = 0.631%
HA VAL 114 - HN ASP- 55 33.333% * 0.3906% (0.53 0.02 0.02) = 0.391%
Peak 753 (2.94, 8.28, 118.51 ppm):
11 chemical-shift based assignments, quality = 0.455, support = 3.36, residual support = 21.3:
O HB2 ASP- 55 - HN ASP- 55 9.091% * 84.7485% (0.42 10.0 3.70 24.72) = 84.748% kept
HB2 PHE 51 - HN ASP- 55 9.091% * 12.6196% (0.72 1.0 1.74 2.91) = 12.620% kept
HB2 ASP- 70 - HN ASP- 55 9.091% * 1.7763% (0.36 1.0 0.50 0.11) = 1.776% kept
HE3 LYS+ 58 - HN ASP- 55 9.091% * 0.1707% (0.85 1.0 0.02 0.02) = 0.171%
HE2 LYS+ 33 - HN ASP- 55 9.091% * 0.1707% (0.85 1.0 0.02 0.02) = 0.171%
HB3 TYR 107 - HN ASP- 55 9.091% * 0.1394% (0.69 1.0 0.02 0.02) = 0.139%
HG2 MET 26 - HN ASP- 55 9.091% * 0.1056% (0.53 1.0 0.02 0.02) = 0.106%
HB3 PHE 16 - HN ASP- 55 9.091% * 0.0916% (0.46 1.0 0.02 0.02) = 0.092%
HB2 ASP- 30 - HN ASP- 55 9.091% * 0.0716% (0.36 1.0 0.02 0.02) = 0.072%
HB2 ASP- 63 - HN ASP- 55 9.091% * 0.0716% (0.36 1.0 0.02 0.02) = 0.072%
HD3 ARG+ 74 - HN ASP- 55 9.091% * 0.0345% (0.17 1.0 0.02 0.02) = 0.034%
Peak 754 (7.82, 8.28, 118.51 ppm):
2 chemical-shift based assignments, quality = 0.752, support = 3.92, residual support = 13.1:
T HN GLY 53 - HN ASP- 55 50.000% * 99.9772% (0.75 10.00 3.92 13.07) = 99.977% kept
HN VAL 97 - HN ASP- 55 50.000% * 0.0228% (0.17 1.00 0.02 0.02) = 0.023%
Peak 755 (1.55, 8.45, 118.33 ppm):
10 chemical-shift based assignments, quality = 0.88, support = 5.08, residual support = 36.9:
O HB3 LYS+ 69 - HN LYS+ 69 10.000% * 73.1587% (0.93 10.0 5.73 41.42) = 73.159% kept
QD LYS+ 69 - HN LYS+ 69 10.000% * 15.6054% (0.86 1.0 4.65 41.42) = 15.605% kept
HB3 LYS+ 58 - HN LYS+ 69 10.000% * 4.6975% (0.59 1.0 2.02 1.60) = 4.697% kept
HG2 LYS+ 66 - HN LYS+ 69 10.000% * 2.4026% (0.52 1.0 1.18 1.99) = 2.403% kept
HG LEU 61 - HN LYS+ 69 10.000% * 2.3030% (0.86 1.0 0.69 0.72) = 2.303% kept
QD LYS+ 58 - HN LYS+ 69 10.000% * 1.2012% (0.20 1.0 1.57 1.60) = 1.201% kept
HG3 LYS+ 34 - HN LYS+ 69 10.000% * 0.5295% (0.34 1.0 0.40 0.02) = 0.530%
HD3 LYS+ 20 - HN LYS+ 69 10.000% * 0.0671% (0.86 1.0 0.02 0.02) = 0.067%
QD LYS+ 118 - HN LYS+ 69 10.000% * 0.0215% (0.27 1.0 0.02 0.02) = 0.022%
HG2 ARG+ 47 - HN LYS+ 69 10.000% * 0.0135% (0.17 1.0 0.02 0.02) = 0.014%
Peak 756 (1.89, 8.45, 118.33 ppm):
11 chemical-shift based assignments, quality = 0.433, support = 4.14, residual support = 25.6:
O HB2 LYS+ 69 - HN LYS+ 69 9.091% * 60.2728% (0.27 10.0 5.40 41.42) = 60.273% kept
HB3 LYS+ 33 - HN LYS+ 69 9.091% * 19.0063% (0.79 1.0 2.19 1.36) = 19.006% kept
HB2 LYS+ 66 - HN LYS+ 69 9.091% * 16.9828% (0.56 1.0 2.77 1.99) = 16.983% kept
HG3 GLU- 3 - HN LYS+ 69 9.091% * 2.2755% (0.97 1.0 0.21 0.02) = 2.275% kept
QB GLU- 89 - HN LYS+ 69 9.091% * 0.7771% (0.79 1.0 0.09 0.23) = 0.777%
QB GLU- 101 - HN LYS+ 69 9.091% * 0.2001% (0.91 1.0 0.02 0.02) = 0.200%
HB VAL 39 - HN LYS+ 69 9.091% * 0.1574% (0.72 1.0 0.02 0.02) = 0.157%
QB GLU- 98 - HN LYS+ 69 9.091% * 0.1227% (0.56 1.0 0.02 0.02) = 0.123%
QB GLU- 94 - HN LYS+ 69 9.091% * 0.0972% (0.44 1.0 0.02 0.02) = 0.097%
QB GLU- 60 - HN LYS+ 69 9.091% * 0.0541% (0.25 1.0 0.02 0.02) = 0.054%
HB3 GLN 56 - HN LYS+ 69 9.091% * 0.0541% (0.25 1.0 0.02 0.02) = 0.054%
Peak 757 (8.45, 8.45, 118.33 ppm):
1 diagonal assignment:
HN LYS+ 69 - HN LYS+ 69 (0.99) kept
Peak 758 (4.34, 8.45, 118.33 ppm):
9 chemical-shift based assignments, quality = 0.905, support = 4.63, residual support = 34.7:
O HA LYS+ 69 - HN LYS+ 69 11.111% * 79.4302% (0.95 10.0 5.19 41.42) = 79.430% kept
HB2 SER 67 - HN LYS+ 69 11.111% * 8.7430% (0.52 1.0 4.04 19.40) = 8.743% kept
HA LYS+ 66 - HN LYS+ 69 11.111% * 7.3763% (0.98 1.0 1.81 1.99) = 7.376% kept
HA ALA 65 - HN LYS+ 69 11.111% * 2.2982% (0.79 1.0 0.70 0.02) = 2.298% kept
HA ASN 29 - HN LYS+ 69 11.111% * 1.1533% (0.99 1.0 0.28 0.02) = 1.153% kept
HA VAL 4 - HN LYS+ 69 11.111% * 0.8842% (0.17 1.0 1.23 0.32) = 0.884%
HA ASP- 75 - HN LYS+ 69 11.111% * 0.0499% (0.60 1.0 0.02 0.02) = 0.050%
HA SER 95 - HN LYS+ 69 11.111% * 0.0338% (0.41 1.0 0.02 0.02) = 0.034%
HA ASP- 55 - HN LYS+ 69 11.111% * 0.0309% (0.37 1.0 0.02 0.02) = 0.031%
Peak 759 (6.43, 8.45, 118.33 ppm):
1 chemical-shift based assignment, quality = 0.886, support = 6.08, residual support = 25.4:
QE TYR 5 - HN LYS+ 69 100.000% *100.0000% (0.89 6.08 25.40) = 100.000% kept
Peak 760 (1.41, 8.45, 118.33 ppm):
8 chemical-shift based assignments, quality = 0.868, support = 1.95, residual support = 1.45:
HG3 LYS+ 66 - HN LYS+ 69 12.500% * 33.8641% (0.91 2.55 1.99) = 33.864% kept
HB3 LYS+ 58 - HN LYS+ 69 12.500% * 27.5702% (0.94 2.02 1.60) = 27.570% kept
HG2 LYS+ 58 - HN LYS+ 69 12.500% * 19.8426% (0.79 1.72 1.60) = 19.843% kept
QB ALA 65 - HN LYS+ 69 12.500% * 14.5901% (0.95 1.05 0.02) = 14.590% kept
QG2 THR 10 - HN LYS+ 69 12.500% * 3.0012% (0.16 1.26 0.48) = 3.001% kept
QB ALA 13 - HN LYS+ 69 12.500% * 0.9302% (0.68 0.09 0.02) = 0.930%
HB2 ARG+ 74 - HN LYS+ 69 12.500% * 0.1513% (0.52 0.02 0.02) = 0.151%
QG LYS+ 119 - HN LYS+ 69 12.500% * 0.0504% (0.17 0.02 0.02) = 0.050%
Peak 761 (3.59, 8.45, 118.33 ppm):
4 chemical-shift based assignments, quality = 0.822, support = 4.6, residual support = 11.9:
HA ALA 24 - HN LYS+ 69 25.000% * 62.6429% (0.95 6.05 17.64) = 62.643% kept
HD3 PRO 17 - HN LYS+ 69 25.000% * 13.4605% (0.91 1.36 0.19) = 13.461% kept
HA LYS+ 32 - HN LYS+ 69 25.000% * 12.4476% (0.48 2.39 0.98) = 12.448% kept
HA2 GLY 25 - HN LYS+ 69 25.000% * 11.4490% (0.37 2.85 5.80) = 11.449% kept
Peak 762 (1.13, 8.45, 118.33 ppm):
9 chemical-shift based assignments, quality = 0.931, support = 5.84, residual support = 28.7:
HB3 LEU 68 - HN LYS+ 69 11.111% * 82.9537% (0.95 6.83 34.48) = 82.954% kept
QG2 THR 10 - HN LYS+ 69 11.111% * 13.4903% (0.84 1.26 0.48) = 13.490% kept
QG2 THR 2 - HN LYS+ 69 11.111% * 1.8764% (0.86 0.17 0.02) = 1.876% kept
QG2 THR 14 - HN LYS+ 69 11.111% * 1.1163% (0.89 0.10 0.02) = 1.116% kept
HG3 ARG+ 78 - HN LYS+ 69 11.111% * 0.2428% (0.95 0.02 0.02) = 0.243%
HB3 LYS+ 20 - HN LYS+ 69 11.111% * 0.1827% (0.72 0.02 0.02) = 0.183%
HG2 ARG+ 74 - HN LYS+ 69 11.111% * 0.0498% (0.20 0.02 0.02) = 0.050%
HG3 LYS+ 20 - HN LYS+ 69 11.111% * 0.0441% (0.17 0.02 0.02) = 0.044%
QG2 THR 111 - HN LYS+ 69 11.111% * 0.0441% (0.17 0.02 0.02) = 0.044%
Peak 763 (0.62, 8.45, 118.33 ppm):
5 chemical-shift based assignments, quality = 0.939, support = 4.71, residual support = 14.1:
QB ALA 24 - HN LYS+ 69 20.000% * 79.7564% (0.99 5.56 17.64) = 79.756% kept
QG1 VAL 4 - HN LYS+ 69 20.000% * 16.9807% (0.86 1.37 0.32) = 16.981% kept
QG2 THR 10 - HN LYS+ 69 20.000% * 3.1301% (0.17 1.26 0.48) = 3.130% kept
QD1 LEU 35 - HN LYS+ 69 20.000% * 0.0885% (0.30 0.02 0.02) = 0.089%
QD1 ILE 48 - HN LYS+ 69 20.000% * 0.0443% (0.15 0.02 0.02) = 0.044%
Peak 765 (0.86, 8.45, 118.33 ppm):
13 chemical-shift based assignments, quality = 0.839, support = 5.34, residual support = 23.3:
QD1 LEU 68 - HN LYS+ 69 7.692% * 66.6300% (0.93 7.32 34.48) = 66.630% kept
QD1 LEU 50 - HN LYS+ 69 7.692% * 11.5036% (0.93 1.26 1.00) = 11.504% kept
QG2 THR 10 - HN LYS+ 69 7.692% * 9.1709% (0.75 1.26 0.48) = 9.171% kept
HG LEU 71 - HN LYS+ 69 7.692% * 5.9887% (0.20 3.14 2.65) = 5.989% kept
QG1 VAL 84 - HN LYS+ 69 7.692% * 2.6730% (0.64 0.43 0.02) = 2.673% kept
QG2 VAL 84 - HN LYS+ 69 7.692% * 1.3662% (0.34 0.42 0.02) = 1.366% kept
QG2 ILE 9 - HN LYS+ 69 7.692% * 1.1316% (0.60 0.19 0.02) = 1.132% kept
QD1 ILE 9 - HN LYS+ 69 7.692% * 0.9722% (0.72 0.14 0.02) = 0.972%
QD2 LEU 37 - HN LYS+ 69 7.692% * 0.1888% (0.97 0.02 0.02) = 0.189%
QD1 LEU 7 - HN LYS+ 69 7.692% * 0.1472% (0.76 0.02 0.02) = 0.147%
QG2 VAL 39 - HN LYS+ 69 7.692% * 0.1090% (0.56 0.02 0.02) = 0.109%
QG1 VAL 114 - HN LYS+ 69 7.692% * 0.0594% (0.30 0.02 0.02) = 0.059%
QG2 ILE 79 - HN LYS+ 69 7.692% * 0.0594% (0.30 0.02 0.02) = 0.059%
Peak 766 (2.19, 8.45, 118.33 ppm):
13 chemical-shift based assignments, quality = 0.889, support = 6.39, residual support = 29.9:
HG LEU 68 - HN LYS+ 69 7.692% * 45.9168% (0.95 7.39 34.48) = 45.917% kept
HB2 LEU 68 - HN LYS+ 69 7.692% * 40.8430% (0.89 7.08 34.48) = 40.843% kept
HG2 GLU- 3 - HN LYS+ 69 7.692% * 4.5266% (0.98 0.71 0.02) = 4.527% kept
HB2 MET 26 - HN LYS+ 69 7.692% * 3.6680% (0.95 0.59 0.15) = 3.668% kept
HG2 PRO 23 - HN LYS+ 69 7.692% * 3.1840% (0.30 1.60 0.02) = 3.184% kept
QG GLU- 89 - HN LYS+ 69 7.692% * 0.9604% (0.95 0.15 0.23) = 0.960%
HG3 GLU- 19 - HN LYS+ 69 7.692% * 0.5250% (0.89 0.09 0.02) = 0.525%
QG GLU- 101 - HN LYS+ 69 7.692% * 0.1030% (0.79 0.02 0.02) = 0.103%
HG3 GLU- 36 - HN LYS+ 69 7.692% * 0.0934% (0.72 0.02 0.02) = 0.093%
QG GLU- 98 - HN LYS+ 69 7.692% * 0.0934% (0.72 0.02 0.02) = 0.093%
HB2 GLU- 36 - HN LYS+ 69 7.692% * 0.0439% (0.34 0.02 0.02) = 0.044%
HB ILE 48 - HN LYS+ 69 7.692% * 0.0225% (0.17 0.02 0.02) = 0.023%
HG2 GLN 49 - HN LYS+ 69 7.692% * 0.0199% (0.15 0.02 0.02) = 0.020%
Peak 767 (3.88, 8.45, 118.33 ppm):
10 chemical-shift based assignments, quality = 0.959, support = 6.53, residual support = 30.9:
O HA LEU 68 - HN LYS+ 69 10.000% * 78.8857% (0.97 10.0 7.15 34.48) = 78.886% kept
HB3 SER 67 - HN LYS+ 69 10.000% * 18.7607% (0.99 1.0 4.66 19.40) = 18.761% kept
HA LYS+ 33 - HN LYS+ 69 10.000% * 1.9414% (0.52 1.0 0.92 1.36) = 1.941% kept
HA1 GLY 108 - HN LYS+ 69 10.000% * 0.0798% (0.98 1.0 0.02 0.02) = 0.080%
HB3 SER 45 - HN LYS+ 69 10.000% * 0.0789% (0.97 1.0 0.02 0.02) = 0.079%
HA VAL 39 - HN LYS+ 69 10.000% * 0.0722% (0.89 1.0 0.02 0.02) = 0.072%
QB SER 95 - HN LYS+ 69 10.000% * 0.0672% (0.83 1.0 0.02 0.02) = 0.067%
HB THR 41 - HN LYS+ 69 10.000% * 0.0672% (0.83 1.0 0.02 0.02) = 0.067%
HA VAL 38 - HN LYS+ 69 10.000% * 0.0361% (0.44 1.0 0.02 0.02) = 0.036%
HD2 PRO 17 - HN LYS+ 69 10.000% * 0.0109% (0.13 1.0 0.02 0.19) = 0.011%
Peak 768 (2.90, 8.45, 118.33 ppm):
8 chemical-shift based assignments, quality = 0.684, support = 3.45, residual support = 20.8:
HB2 ASP- 70 - HN LYS+ 69 12.500% * 78.9601% (0.68 4.28 26.21) = 78.960% kept
HE3 LYS+ 33 - HN LYS+ 69 12.500% * 8.7990% (0.97 0.33 1.36) = 8.799% kept
HB3 PHE 16 - HN LYS+ 69 12.500% * 8.3826% (0.56 0.55 0.02) = 8.383% kept
HB2 ASP- 30 - HN LYS+ 69 12.500% * 2.3101% (0.68 0.13 0.02) = 2.310% kept
HB2 ASP- 54 - HN LYS+ 69 12.500% * 0.5330% (0.98 0.02 0.02) = 0.533%
HD3 ARG+ 74 - HN LYS+ 69 12.500% * 0.4964% (0.91 0.02 0.02) = 0.496%
HB2 ASP- 63 - HN LYS+ 69 12.500% * 0.3694% (0.68 0.02 0.02) = 0.369%
HB3 TYR 100 - HN LYS+ 69 12.500% * 0.1495% (0.27 0.02 0.02) = 0.150%
Peak 769 (4.08, 8.45, 118.33 ppm):
5 chemical-shift based assignments, quality = 0.853, support = 1.88, residual support = 4.33:
HA1 GLY 25 - HN LYS+ 69 20.000% * 72.9871% (0.93 2.34 5.80) = 72.987% kept
HA THR 106 - HN LYS+ 69 20.000% * 17.5990% (0.79 0.67 0.39) = 17.599% kept
HB THR 106 - HN LYS+ 69 20.000% * 8.4330% (0.37 0.68 0.39) = 8.433% kept
HA LYS+ 120 - HN LYS+ 69 20.000% * 0.5280% (0.79 0.02 0.02) = 0.528%
HB2 SER 45 - HN LYS+ 69 20.000% * 0.4529% (0.68 0.02 0.02) = 0.453%
Peak 770 (4.34, 7.99, 118.10 ppm):
9 chemical-shift based assignments, quality = 0.396, support = 3.32, residual support = 16.8:
O HA ALA 65 - HN ALA 65 11.111% * 68.5163% (0.40 10.0 3.34 14.07) = 68.516% kept
HA ASN 29 - HN ALA 65 11.111% * 14.8292% (0.42 1.0 4.14 26.54) = 14.829% kept
HA LYS+ 66 - HN ALA 65 11.111% * 11.3200% (0.40 1.0 3.30 28.87) = 11.320% kept
HA LYS+ 69 - HN ALA 65 11.111% * 1.6081% (0.38 1.0 0.50 0.02) = 1.608% kept
HA SER 95 - HN ALA 65 11.111% * 1.5207% (0.12 1.0 1.47 0.02) = 1.521% kept
HA ASP- 75 - HN ALA 65 11.111% * 1.3960% (0.20 1.0 0.84 0.02) = 1.396% kept
HA VAL 4 - HN ALA 65 11.111% * 0.7403% (0.12 1.0 0.72 0.13) = 0.740%
HB2 SER 67 - HN ALA 65 11.111% * 0.0510% (0.30 1.0 0.02 1.81) = 0.051%
HA ASP- 55 - HN ALA 65 11.111% * 0.0185% (0.11 1.0 0.02 0.02) = 0.019%
Peak 771 (7.38, 7.99, 118.10 ppm):
3 chemical-shift based assignments, quality = 0.393, support = 5.49, residual support = 26.9:
HN LYS+ 66 - HN ALA 65 33.333% * 93.0989% (0.41 5.83 28.87) = 93.099% kept
HD22 ASN 12 - HN ALA 65 33.333% * 3.8498% (0.10 1.02 0.89) = 3.850% kept
QE PHE 16 - HN ALA 65 33.333% * 3.0514% (0.11 0.72 0.02) = 3.051% kept
Peak 772 (3.85, 7.99, 118.10 ppm):
10 chemical-shift based assignments, quality = 0.389, support = 4.87, residual support = 26.5:
O HA1 GLY 64 - HN ALA 65 10.000% * 97.1961% (0.39 10.0 5.00 27.23) = 97.196% kept
HD2 PRO 17 - HN ALA 65 10.000% * 1.7052% (0.44 1.0 0.31 0.02) = 1.705% kept
HA VAL 39 - HN ALA 65 10.000% * 0.6113% (0.14 1.0 0.37 0.02) = 0.611%
QB SER 95 - HN ALA 65 10.000% * 0.2173% (0.16 1.0 0.11 0.02) = 0.217%
QB SER 103 - HN ALA 65 10.000% * 0.1074% (0.43 1.0 0.02 0.02) = 0.107%
QB SER 113 - HN ALA 65 10.000% * 0.0614% (0.25 1.0 0.02 0.02) = 0.061%
HB THR 41 - HN ALA 65 10.000% * 0.0407% (0.16 1.0 0.02 0.02) = 0.041%
HA LEU 31 - HN ALA 65 10.000% * 0.0270% (0.11 1.0 0.02 0.02) = 0.027%
HA1 GLY 108 - HN ALA 65 10.000% * 0.0190% (0.08 1.0 0.02 0.02) = 0.019%
HB3 SER 67 - HN ALA 65 10.000% * 0.0147% (0.06 1.0 0.02 1.81) = 0.015%
Peak 773 (7.99, 7.99, 118.10 ppm):
1 diagonal assignment:
HN ALA 65 - HN ALA 65 (0.43) kept
Peak 774 (1.40, 7.99, 118.10 ppm):
9 chemical-shift based assignments, quality = 0.366, support = 3.53, residual support = 14.5:
O QB ALA 65 - HN ALA 65 11.111% * 85.5089% (0.39 10.0 3.67 14.07) = 85.509% kept
HG3 LYS+ 66 - HN ALA 65 11.111% * 8.1877% (0.23 1.0 3.26 28.87) = 8.188% kept
HG LEU 28 - HN ALA 65 11.111% * 2.1577% (0.06 1.0 3.34 4.37) = 2.158% kept
HB3 LYS+ 58 - HN ALA 65 11.111% * 2.1311% (0.40 1.0 0.49 0.02) = 2.131% kept
QG2 THR 10 - HN ALA 65 11.111% * 1.8141% (0.08 1.0 2.08 0.93) = 1.814% kept
HB2 ARG+ 74 - HN ALA 65 11.111% * 0.0880% (0.40 1.0 0.02 0.02) = 0.088%
QG LYS+ 119 - HN ALA 65 11.111% * 0.0502% (0.23 1.0 0.02 0.02) = 0.050%
HG2 LYS+ 58 - HN ALA 65 11.111% * 0.0358% (0.16 1.0 0.02 0.02) = 0.036%
QB ALA 13 - HN ALA 65 11.111% * 0.0265% (0.12 1.0 0.02 0.02) = 0.027%
Peak 775 (3.53, 7.99, 118.10 ppm):
1 chemical-shift based assignment, quality = 0.438, support = 4.6, residual support = 27.2:
O HA2 GLY 64 - HN ALA 65 100.000% *100.0000% (0.44 10.0 4.60 27.23) = 100.000% kept
Peak 776 (4.71, 7.99, 118.10 ppm):
4 chemical-shift based assignments, quality = 0.338, support = 4.38, residual support = 4.41:
HA ASP- 63 - HN ALA 65 25.000% * 64.5438% (0.38 5.53 6.38) = 64.544% kept
HA ASN 88 - HN ALA 65 25.000% * 17.0541% (0.33 1.66 0.65) = 17.054% kept
HA SER 27 - HN ALA 65 25.000% * 13.9119% (0.12 3.72 1.29) = 13.912% kept
HA ASP- 52 - HN ALA 65 25.000% * 4.4902% (0.42 0.35 0.02) = 4.490% kept
Peak 777 (1.55, 7.99, 118.10 ppm):
9 chemical-shift based assignments, quality = 0.25, support = 2.36, residual support = 22.9:
HG2 LYS+ 66 - HN ALA 65 11.111% * 79.3960% (0.27 2.87 28.87) = 79.396% kept
HB3 LYS+ 58 - HN ALA 65 11.111% * 13.7274% (0.27 0.49 0.02) = 13.727% kept
QD LYS+ 58 - HN ALA 65 11.111% * 2.9984% (0.07 0.43 0.02) = 2.998% kept
HB3 LYS+ 69 - HN ALA 65 11.111% * 0.8952% (0.43 0.02 0.02) = 0.895%
HG LEU 61 - HN ALA 65 11.111% * 0.8431% (0.40 0.02 0.02) = 0.843%
HD3 LYS+ 20 - HN ALA 65 11.111% * 0.8431% (0.40 0.02 0.02) = 0.843%
QD LYS+ 69 - HN ALA 65 11.111% * 0.7313% (0.35 0.02 0.02) = 0.731%
QD LYS+ 118 - HN ALA 65 11.111% * 0.3115% (0.15 0.02 0.02) = 0.312%
HG3 LYS+ 34 - HN ALA 65 11.111% * 0.2539% (0.12 0.02 0.02) = 0.254%
Peak 778 (2.93, 7.99, 118.10 ppm):
13 chemical-shift based assignments, quality = 0.298, support = 1.9, residual support = 2.68:
HB2 ASP- 63 - HN ALA 65 7.692% * 38.5395% (0.30 3.46 6.38) = 38.540% kept
HB2 ASP- 30 - HN ALA 65 7.692% * 17.1249% (0.30 1.54 0.97) = 17.125% kept
HE3 LYS+ 58 - HN ALA 65 7.692% * 8.8801% (0.35 0.68 0.02) = 8.880% kept
HE2 LYS+ 33 - HN ALA 65 7.692% * 7.6156% (0.35 0.59 0.02) = 7.616% kept
HB3 PHE 16 - HN ALA 65 7.692% * 7.4560% (0.35 0.57 0.02) = 7.456% kept
HB2 PHE 51 - HN ALA 65 7.692% * 6.5512% (0.25 0.71 0.02) = 6.551% kept
HG2 MET 26 - HN ALA 65 7.692% * 6.1884% (0.15 1.12 0.80) = 6.188% kept
HB2 ASP- 70 - HN ALA 65 7.692% * 5.9505% (0.30 0.53 0.02) = 5.951% kept
HB3 TYR 107 - HN ALA 65 7.692% * 1.3731% (0.23 0.16 0.02) = 1.373% kept
HD3 ARG+ 74 - HN ALA 65 7.692% * 0.1332% (0.18 0.02 0.02) = 0.133%
HB2 ASP- 55 - HN ALA 65 7.692% * 0.0808% (0.11 0.02 0.02) = 0.081%
HB2 ASP- 54 - HN ALA 65 7.692% * 0.0567% (0.08 0.02 0.02) = 0.057%
HE3 LYS+ 33 - HN ALA 65 7.692% * 0.0500% (0.07 0.02 0.02) = 0.050%
Peak 779 (8.18, 7.99, 118.10 ppm):
10 chemical-shift based assignments, quality = 0.374, support = 4.22, residual support = 26.2:
T HN GLY 64 - HN ALA 65 10.000% * 96.1593% (0.38 10.00 4.38 27.23) = 96.159% kept
HN MET 96 - HN ALA 65 10.000% * 1.8730% (0.44 1.00 0.34 0.02) = 1.873% kept
T HN GLY 86 - HN ALA 65 10.000% * 0.9616% (0.38 10.00 0.02 0.02) = 0.962%
HN GLY 87 - HN ALA 65 10.000% * 0.5773% (0.39 1.00 0.12 0.02) = 0.577%
HN GLY 108 - HN ALA 65 10.000% * 0.1099% (0.43 1.00 0.02 0.02) = 0.110%
HN LYS+ 99 - HN ALA 65 10.000% * 0.1099% (0.43 1.00 0.02 0.02) = 0.110%
HN LEU 31 - HN ALA 65 10.000% * 0.0926% (0.37 1.00 0.02 0.02) = 0.093%
HN TYR 107 - HN ALA 65 10.000% * 0.0540% (0.21 1.00 0.02 0.02) = 0.054%
HN SER 113 - HN ALA 65 10.000% * 0.0378% (0.15 1.00 0.02 0.02) = 0.038%
HN ALA 116 - HN ALA 65 10.000% * 0.0247% (0.10 1.00 0.02 0.02) = 0.025%
Peak 780 (2.08, 8.06, 118.07 ppm):
6 chemical-shift based assignments, quality = 0.64, support = 1.31, residual support = 5.53:
HB VAL 38 - HN LEU 35 16.667% * 26.8381% (0.49 1.97 9.63) = 26.838% kept
HB VAL 43 - HN LEU 35 16.667% * 26.3509% (0.92 1.02 3.33) = 26.351% kept
HB2 LEU 31 - HN LEU 35 16.667% * 23.6001% (0.49 1.74 8.35) = 23.600% kept
HB2 LEU 28 - HN LEU 35 16.667% * 9.0889% (0.69 0.47 0.64) = 9.089% kept
HG3 GLN 56 - HN LEU 35 16.667% * 7.2704% (0.80 0.33 0.29) = 7.270% kept
HB2 GLN 56 - HN LEU 35 16.667% * 6.8516% (0.45 0.55 0.29) = 6.852% kept
Peak 781 (7.75, 8.06, 118.07 ppm):
2 chemical-shift based assignments, quality = 0.589, support = 10.5, residual support = 71.5:
T HN LYS+ 34 - HN LEU 35 50.000% * 81.6578% (0.69 10.00 10.56 73.65) = 81.658% kept
T HN GLU- 36 - HN LEU 35 50.000% * 18.3422% (0.15 10.00 10.16 61.87) = 18.342% kept
Peak 782 (1.82, 8.06, 118.07 ppm):
7 chemical-shift based assignments, quality = 0.953, support = 7.59, residual support = 148.2:
O HB2 LEU 35 - HN LEU 35 14.286% * 62.8344% (1.00 10.0 8.18 164.27) = 62.834% kept
HG LEU 35 - HN LEU 35 14.286% * 25.1359% (1.00 1.0 8.00 164.27) = 25.136% kept
HG2 LYS+ 32 - HN LEU 35 14.286% * 9.2282% (0.76 1.0 3.84 33.14) = 9.228% kept
QB LYS+ 32 - HN LEU 35 14.286% * 2.0013% (0.15 1.0 4.13 33.14) = 2.001% kept
HB3 MET 46 - HN LEU 35 14.286% * 0.7499% (0.95 1.0 0.25 0.02) = 0.750%
HB2 LEU 50 - HN LEU 35 14.286% * 0.0406% (0.65 1.0 0.02 0.02) = 0.041%
HB VAL 82 - HN LEU 35 14.286% * 0.0097% (0.15 1.0 0.02 0.02) = 0.010%
Peak 783 (0.71, 8.06, 118.07 ppm):
8 chemical-shift based assignments, quality = 0.553, support = 4.34, residual support = 58.5:
QD2 LEU 35 - HN LEU 35 12.500% * 33.2996% (0.25 8.63 164.27) = 33.300% kept
QG2 VAL 73 - HN LEU 35 12.500% * 25.8406% (0.90 1.86 0.58) = 25.841% kept
QG2 THR 10 - HN LEU 35 12.500% * 21.4048% (0.35 3.91 17.02) = 21.405% kept
QD1 LEU 57 - HN LEU 35 12.500% * 13.7492% (0.92 0.96 0.14) = 13.749% kept
QG1 VAL 82 - HN LEU 35 12.500% * 3.1401% (0.49 0.42 0.02) = 3.140% kept
QD1 ILE 79 - HN LEU 35 12.500% * 2.2186% (0.92 0.16 0.02) = 2.219% kept
QG2 VAL 4 - HN LEU 35 12.500% * 0.2857% (0.92 0.02 0.02) = 0.286%
QG2 ILE 48 - HN LEU 35 12.500% * 0.0613% (0.20 0.02 0.78) = 0.061%
Peak 784 (3.61, 8.06, 118.07 ppm):
3 chemical-shift based assignments, quality = 0.898, support = 6.37, residual support = 25.4:
HA LYS+ 32 - HN LEU 35 33.333% * 70.1555% (1.00 7.84 33.14) = 70.155% kept
HD3 PRO 17 - HN LEU 35 33.333% * 21.2391% (0.69 3.45 9.24) = 21.239% kept
HA ALA 24 - HN LEU 35 33.333% * 8.6055% (0.61 1.58 1.91) = 8.605% kept
Peak 785 (4.12, 8.06, 118.07 ppm):
6 chemical-shift based assignments, quality = 0.99, support = 8.82, residual support = 72.9:
O HA LYS+ 34 - HN LEU 35 16.667% * 98.9955% (1.00 10.0 8.91 73.65) = 98.996% kept
HA1 GLY 72 - HN LEU 35 16.667% * 0.5444% (0.38 1.0 0.29 0.02) = 0.544%
HA LYS+ 119 - HN LEU 35 16.667% * 0.3637% (0.87 1.0 0.08 0.02) = 0.364%
HA LYS+ 120 - HN LEU 35 16.667% * 0.0372% (0.38 1.0 0.02 0.02) = 0.037%
HA THR 106 - HN LEU 35 16.667% * 0.0372% (0.38 1.0 0.02 0.02) = 0.037%
HA ARG+ 115 - HN LEU 35 16.667% * 0.0220% (0.22 1.0 0.02 0.02) = 0.022%
Peak 786 (0.58, 8.06, 118.07 ppm):
2 chemical-shift based assignments, quality = 0.533, support = 7.31, residual support = 140.1:
QD1 LEU 35 - HN LEU 35 50.000% * 85.2265% (0.49 8.42 164.27) = 85.226% kept
QD2 LEU 68 - HN LEU 35 50.000% * 14.7735% (0.80 0.89 0.34) = 14.774% kept
Peak 787 (4.27, 8.06, 118.07 ppm):
8 chemical-shift based assignments, quality = 0.987, support = 7.75, residual support = 160.9:
O HA LEU 35 - HN LEU 35 12.500% * 97.9343% (1.00 10.0 7.91 164.27) = 97.934% kept
HA LEU 71 - HN LEU 35 12.500% * 1.7756% (0.57 1.0 0.64 1.86) = 1.776% kept
HB THR 62 - HN LEU 35 12.500% * 0.0962% (0.98 1.0 0.02 0.02) = 0.096%
HA THR 111 - HN LEU 35 12.500% * 0.0713% (0.73 1.0 0.02 0.02) = 0.071%
HA LYS+ 109 - HN LEU 35 12.500% * 0.0516% (0.53 1.0 0.02 0.02) = 0.052%
HB2 SER 27 - HN LEU 35 12.500% * 0.0273% (0.28 1.0 0.02 0.91) = 0.027%
HA MET 26 - HN LEU 35 12.500% * 0.0219% (0.22 1.0 0.02 0.62) = 0.022%
HA GLU- 94 - HN LEU 35 12.500% * 0.0219% (0.22 1.0 0.02 0.02) = 0.022%
Peak 788 (8.05, 8.06, 118.07 ppm):
1 diagonal assignment:
HN LEU 35 - HN LEU 35 (0.92) kept
Peak 789 (3.88, 8.06, 118.07 ppm):
10 chemical-shift based assignments, quality = 0.796, support = 3.08, residual support = 5.23:
HA LYS+ 33 - HN LEU 35 10.000% * 48.5267% (0.90 4.72 5.20) = 48.527% kept
HA VAL 38 - HN LEU 35 10.000% * 18.2328% (0.84 1.91 9.63) = 18.233% kept
HB THR 41 - HN LEU 35 10.000% * 12.3003% (0.45 2.40 5.54) = 12.300% kept
HA LEU 68 - HN LEU 35 10.000% * 9.7818% (0.90 0.95 0.34) = 9.782% kept
HA VAL 39 - HN LEU 35 10.000% * 3.7444% (0.53 0.62 5.90) = 3.744% kept
HB3 SER 67 - HN LEU 35 10.000% * 2.9044% (0.80 0.32 0.02) = 2.904% kept
HA1 GLY 108 - HN LEU 35 10.000% * 2.4826% (0.73 0.30 0.02) = 2.483% kept
HB3 SER 27 - HN LEU 35 10.000% * 1.7190% (0.28 0.54 0.91) = 1.719% kept
HB3 SER 45 - HN LEU 35 10.000% * 0.2054% (0.90 0.02 0.02) = 0.205%
QB SER 95 - HN LEU 35 10.000% * 0.1027% (0.45 0.02 0.02) = 0.103%
Peak 790 (0.34, 8.06, 118.07 ppm):
2 chemical-shift based assignments, quality = 0.857, support = 4.32, residual support = 8.22:
QD2 LEU 31 - HN LEU 35 50.000% * 98.4969% (0.87 4.38 8.35) = 98.497% kept
HB3 ARG+ 74 - HN LEU 35 50.000% * 1.5031% (0.20 0.29 0.02) = 1.503% kept
Peak 791 (0.86, 8.49, 117.89 ppm):
13 chemical-shift based assignments, quality = 0.8, support = 4.76, residual support = 90.1:
QD1 LEU 68 - HN LEU 68 7.692% * 60.4704% (0.94 6.74 148.15) = 60.470% kept
QG2 THR 10 - HN LEU 68 7.692% * 16.1741% (0.70 2.41 0.60) = 16.174% kept
HG LEU 71 - HN LEU 68 7.692% * 7.7225% (0.29 2.78 4.21) = 7.723% kept
QG1 VAL 84 - HN LEU 68 7.692% * 4.3009% (0.75 0.60 0.72) = 4.301% kept
QG2 ILE 9 - HN LEU 68 7.692% * 4.2566% (0.72 0.62 0.02) = 4.257% kept
QG2 VAL 84 - HN LEU 68 7.692% * 2.7277% (0.46 0.62 0.72) = 2.728% kept
QG2 ILE 79 - HN LEU 68 7.692% * 1.8930% (0.42 0.47 0.02) = 1.893% kept
QD1 LEU 50 - HN LEU 68 7.692% * 1.8441% (0.78 0.25 0.80) = 1.844% kept
QD2 LEU 37 - HN LEU 68 7.692% * 0.1794% (0.94 0.02 0.55) = 0.179%
QD1 ILE 9 - HN LEU 68 7.692% * 0.1560% (0.81 0.02 0.02) = 0.156%
QG2 VAL 39 - HN LEU 68 7.692% * 0.1306% (0.68 0.02 0.02) = 0.131%
QD1 LEU 7 - HN LEU 68 7.692% * 0.1091% (0.57 0.02 0.48) = 0.109%
QG1 VAL 114 - HN LEU 68 7.692% * 0.0356% (0.19 0.02 0.02) = 0.036%
Peak 792 (2.19, 8.49, 117.89 ppm):
13 chemical-shift based assignments, quality = 0.847, support = 6.09, residual support = 132.3:
O HB2 LEU 68 - HN LEU 68 7.692% * 64.8427% (0.84 10.0 6.65 148.15) = 64.843% kept
HG LEU 68 - HN LEU 68 7.692% * 24.0958% (0.91 1.0 6.91 148.15) = 24.096% kept
HB2 MET 26 - HN LEU 68 7.692% * 5.2165% (0.91 1.0 1.50 9.90) = 5.217% kept
HG3 GLU- 19 - HN LEU 68 7.692% * 2.5041% (0.84 1.0 0.77 0.02) = 2.504% kept
HG2 PRO 23 - HN LEU 68 7.692% * 1.2958% (0.29 1.0 1.16 0.32) = 1.296% kept
HG2 GLU- 3 - HN LEU 68 7.692% * 1.1422% (0.93 1.0 0.32 0.02) = 1.142% kept
QG GLU- 89 - HN LEU 68 7.692% * 0.6915% (0.91 1.0 0.20 3.18) = 0.691%
QG GLU- 101 - HN LEU 68 7.692% * 0.0579% (0.75 1.0 0.02 0.02) = 0.058%
HG3 GLU- 36 - HN LEU 68 7.692% * 0.0525% (0.68 1.0 0.02 0.36) = 0.053%
QG GLU- 98 - HN LEU 68 7.692% * 0.0525% (0.68 1.0 0.02 0.02) = 0.053%
HB2 GLU- 36 - HN LEU 68 7.692% * 0.0247% (0.32 1.0 0.02 0.36) = 0.025%
HB ILE 48 - HN LEU 68 7.692% * 0.0127% (0.16 1.0 0.02 0.02) = 0.013%
HG2 GLN 49 - HN LEU 68 7.692% * 0.0112% (0.14 1.0 0.02 0.38) = 0.011%
Peak 793 (3.88, 8.49, 117.89 ppm):
9 chemical-shift based assignments, quality = 0.921, support = 6.44, residual support = 118.8:
O HA LEU 68 - HN LEU 68 11.111% * 74.0333% (0.93 10.0 6.63 148.15) = 74.033% kept
HB3 SER 67 - HN LEU 68 11.111% * 23.8003% (0.94 1.0 6.39 38.48) = 23.800% kept
HB THR 41 - HN LEU 68 11.111% * 1.1543% (0.75 1.0 0.39 0.02) = 1.154% kept
HA LYS+ 33 - HN LEU 68 11.111% * 0.7039% (0.53 1.0 0.33 0.02) = 0.704%
HB3 SER 45 - HN LEU 68 11.111% * 0.0740% (0.93 1.0 0.02 0.02) = 0.074%
HA1 GLY 108 - HN LEU 68 11.111% * 0.0732% (0.92 1.0 0.02 0.02) = 0.073%
HA VAL 39 - HN LEU 68 11.111% * 0.0648% (0.81 1.0 0.02 0.02) = 0.065%
QB SER 95 - HN LEU 68 11.111% * 0.0598% (0.75 1.0 0.02 0.02) = 0.060%
HA VAL 38 - HN LEU 68 11.111% * 0.0364% (0.46 1.0 0.02 0.02) = 0.036%
Peak 794 (4.67, 8.49, 117.89 ppm):
6 chemical-shift based assignments, quality = 0.611, support = 5.19, residual support = 35.0:
O HA SER 67 - HN LEU 68 16.667% * 90.9129% (0.61 10.0 5.64 38.48) = 90.913% kept
HA SER 27 - HN LEU 68 16.667% * 3.8464% (0.61 1.0 0.85 0.02) = 3.846% kept
HA LEU 61 - HN LEU 68 16.667% * 3.6045% (0.61 1.0 0.79 0.12) = 3.605% kept
HA MET 18 - HN LEU 68 16.667% * 1.5506% (0.84 1.0 0.25 0.02) = 1.551% kept
HA ARG+ 47 - HN LEU 68 16.667% * 0.0578% (0.39 1.0 0.02 0.02) = 0.058%
HA ASN 88 - HN LEU 68 16.667% * 0.0278% (0.19 1.0 0.02 0.72) = 0.028%
Peak 795 (4.36, 8.49, 117.89 ppm):
8 chemical-shift based assignments, quality = 0.733, support = 3.68, residual support = 22.2:
HB2 SER 67 - HN LEU 68 12.500% * 45.2130% (0.94 5.14 38.48) = 45.213% kept
HA ALA 65 - HN LEU 68 12.500% * 15.9592% (0.84 2.02 0.53) = 15.959% kept
HA LYS+ 66 - HN LEU 68 12.500% * 15.0370% (0.42 3.81 7.10) = 15.037% kept
HA LYS+ 69 - HN LEU 68 12.500% * 10.6576% (0.35 3.23 34.48) = 10.658% kept
HA VAL 4 - HN LEU 68 12.500% * 5.3928% (0.72 0.80 0.17) = 5.393% kept
HA ASN 29 - HN LEU 68 12.500% * 4.6751% (0.49 1.01 0.02) = 4.675% kept
HA LYS+ 58 - HN LEU 68 12.500% * 3.0163% (0.39 0.83 0.39) = 3.016% kept
HA ARG+ 110 - HN LEU 68 12.500% * 0.0489% (0.26 0.02 0.02) = 0.049%
Peak 796 (0.61, 8.49, 117.89 ppm):
5 chemical-shift based assignments, quality = 0.519, support = 5.06, residual support = 77.5:
QD2 LEU 68 - HN LEU 68 20.000% * 46.6166% (0.42 7.33 148.15) = 46.617% kept
QB ALA 24 - HN LEU 68 20.000% * 38.7238% (0.68 3.76 21.68) = 38.724% kept
QG2 THR 10 - HN LEU 68 20.000% * 5.3231% (0.15 2.41 0.60) = 5.323% kept
QG1 VAL 4 - HN LEU 68 20.000% * 4.9522% (0.39 0.85 0.17) = 4.952% kept
QD1 LEU 35 - HN LEU 68 20.000% * 4.3843% (0.72 0.40 0.34) = 4.384% kept
Peak 797 (1.14, 8.49, 117.89 ppm):
9 chemical-shift based assignments, quality = 0.8, support = 6.15, residual support = 128.3:
O HB3 LEU 68 - HN LEU 68 11.111% * 86.5811% (0.81 10.0 6.79 148.15) = 86.581% kept
QG2 THR 10 - HN LEU 68 11.111% * 10.1440% (0.79 1.0 2.41 0.60) = 10.144% kept
HB3 LYS+ 20 - HN LEU 68 11.111% * 2.6727% (0.53 1.0 0.95 0.29) = 2.673% kept
QG2 THR 2 - HN LEU 68 11.111% * 0.3653% (0.68 1.0 0.10 0.02) = 0.365%
HG3 ARG+ 78 - HN LEU 68 11.111% * 0.0866% (0.81 1.0 0.02 0.02) = 0.087%
QG2 THR 14 - HN LEU 68 11.111% * 0.0763% (0.72 1.0 0.02 0.02) = 0.076%
HG2 ARG+ 74 - HN LEU 68 11.111% * 0.0308% (0.29 1.0 0.02 0.02) = 0.031%
QG2 THR 111 - HN LEU 68 11.111% * 0.0278% (0.26 1.0 0.02 0.02) = 0.028%
HB3 LEU 57 - HN LEU 68 11.111% * 0.0154% (0.14 1.0 0.02 0.02) = 0.015%
Peak 798 (8.49, 8.49, 117.89 ppm):
1 diagonal assignment:
HN LEU 68 - HN LEU 68 (0.89) kept
Peak 799 (7.41, 8.49, 117.89 ppm):
4 chemical-shift based assignments, quality = 0.736, support = 4.5, residual support = 9.18:
HN MET 26 - HN LEU 68 25.000% * 80.4258% (0.87 4.51 9.90) = 80.426% kept
HN LYS+ 66 - HN LEU 68 25.000% * 17.0711% (0.16 5.05 7.10) = 17.071% kept
HE21 GLN 49 - HN LEU 68 25.000% * 2.2689% (0.46 0.24 0.38) = 2.269% kept
HZ2 TRP 117 - HN LEU 68 25.000% * 0.2342% (0.57 0.02 0.02) = 0.234%
Peak 800 (4.08, 8.49, 117.89 ppm):
6 chemical-shift based assignments, quality = 0.904, support = 4.73, residual support = 8.37:
HA1 GLY 25 - HN LEU 68 16.667% * 93.8020% (0.92 5.03 8.92) = 93.802% kept
HB2 SER 45 - HN LEU 68 16.667% * 3.8626% (0.89 0.21 0.02) = 3.863% kept
HB THR 106 - HN LEU 68 16.667% * 1.0370% (0.64 0.08 0.02) = 1.037% kept
HA THR 106 - HN LEU 68 16.667% * 0.9832% (0.46 0.11 0.02) = 0.983%
HA LYS+ 120 - HN LEU 68 16.667% * 0.1853% (0.46 0.02 0.02) = 0.185%
HA1 GLY 40 - HN LEU 68 16.667% * 0.1298% (0.32 0.02 0.02) = 0.130%
Peak 801 (3.59, 8.49, 117.89 ppm):
4 chemical-shift based assignments, quality = 0.7, support = 4.21, residual support = 15.3:
HA ALA 24 - HN LEU 68 25.000% * 56.2640% (0.87 4.12 21.68) = 56.264% kept
HA2 GLY 25 - HN LEU 68 25.000% * 34.9568% (0.42 5.27 8.92) = 34.957% kept
HD3 PRO 17 - HN LEU 68 25.000% * 7.3304% (0.81 0.57 0.24) = 7.330% kept
HA LYS+ 32 - HN LEU 68 25.000% * 1.4488% (0.39 0.24 0.02) = 1.449% kept
Peak 803 (7.80, 7.34, 117.87 ppm):
3 chemical-shift based assignments, quality = 0.677, support = 8.4, residual support = 47.9:
T HN LEU 37 - HN VAL 38 33.333% * 80.0748% (0.80 10.00 8.86 57.67) = 80.075% kept
T HN GLU- 36 - HN VAL 38 33.333% * 19.8783% (0.20 10.00 6.59 8.58) = 19.878% kept
HN SER 45 - HN VAL 38 33.333% * 0.0470% (0.47 1.00 0.02 0.02) = 0.047%
Peak 804 (3.89, 7.34, 117.87 ppm):
12 chemical-shift based assignments, quality = 0.838, support = 7.02, residual support = 75.2:
O HA VAL 38 - HN VAL 38 8.333% * 93.0828% (0.89 10.0 7.17 76.91) = 93.083% kept
HA VAL 39 - HN VAL 38 8.333% * 6.3395% (0.22 1.0 5.45 56.85) = 6.339% kept
HB3 SER 27 - HN VAL 38 8.333% * 0.2160% (0.50 1.0 0.08 0.02) = 0.216%
HA LYS+ 33 - HN VAL 38 8.333% * 0.0931% (0.89 1.0 0.02 0.02) = 0.093%
HA LEU 68 - HN VAL 38 8.333% * 0.0566% (0.54 1.0 0.02 0.02) = 0.057%
HB3 SER 45 - HN VAL 38 8.333% * 0.0566% (0.54 1.0 0.02 0.02) = 0.057%
HB3 SER 67 - HN VAL 38 8.333% * 0.0454% (0.43 1.0 0.02 0.02) = 0.045%
HA1 GLY 108 - HN VAL 38 8.333% * 0.0384% (0.36 1.0 0.02 0.02) = 0.038%
QB SER 95 - HN VAL 38 8.333% * 0.0185% (0.18 1.0 0.02 0.02) = 0.018%
HB THR 41 - HN VAL 38 8.333% * 0.0185% (0.18 1.0 0.02 2.99) = 0.018%
HA2 GLY 76 - HN VAL 38 8.333% * 0.0185% (0.18 1.0 0.02 0.02) = 0.018%
HD3 PRO 23 - HN VAL 38 8.333% * 0.0163% (0.16 1.0 0.02 0.02) = 0.016%
Peak 805 (1.01, 7.34, 117.87 ppm):
6 chemical-shift based assignments, quality = 0.833, support = 4.7, residual support = 46.1:
QG1 VAL 38 - HN VAL 38 16.667% * 58.0272% (0.86 6.73 76.91) = 58.027% kept
QG2 THR 10 - HN VAL 38 16.667% * 21.0564% (0.89 2.36 3.95) = 21.056% kept
QG1 VAL 43 - HN VAL 38 16.667% * 13.9508% (0.80 1.74 3.97) = 13.951% kept
QG2 THR 62 - HN VAL 38 16.667% * 4.3358% (0.77 0.56 0.79) = 4.336% kept
QG2 THR 41 - HN VAL 38 16.667% * 2.4516% (0.20 1.23 2.99) = 2.452% kept
QG2 THR 106 - HN VAL 38 16.667% * 0.1782% (0.89 0.02 0.02) = 0.178%
Peak 806 (2.06, 7.34, 117.87 ppm):
8 chemical-shift based assignments, quality = 0.825, support = 6.38, residual support = 72.9:
O HB VAL 38 - HN VAL 38 12.500% * 94.5964% (0.84 10.0 6.70 76.91) = 94.596% kept
HB VAL 43 - HN VAL 38 12.500% * 2.9783% (0.47 1.0 1.13 3.97) = 2.978% kept
HB2 GLN 56 - HN VAL 38 12.500% * 2.0058% (0.86 1.0 0.42 0.02) = 2.006% kept
HG3 GLN 49 - HN VAL 38 12.500% * 0.2537% (0.43 1.0 0.10 0.02) = 0.254%
HB2 LEU 31 - HN VAL 38 12.500% * 0.0946% (0.84 1.0 0.02 0.02) = 0.095%
QG MET 96 - HN VAL 38 12.500% * 0.0309% (0.27 1.0 0.02 0.51) = 0.031%
HB VAL 97 - HN VAL 38 12.500% * 0.0249% (0.22 1.0 0.02 0.71) = 0.025%
QB MET 18 - HN VAL 38 12.500% * 0.0154% (0.14 1.0 0.02 0.02) = 0.015%
Peak 807 (8.31, 7.34, 117.87 ppm):
9 chemical-shift based assignments, quality = 0.699, support = 7.95, residual support = 48.6:
T HN VAL 39 - HN VAL 38 11.111% * 85.3801% (0.74 10.00 9.16 56.85) = 85.380% kept
T HN ASP- 83 - HN VAL 38 11.111% * 6.2000% (0.16 10.00 0.69 0.17) = 6.200% kept
HN LEU 28 - HN VAL 38 11.111% * 5.7031% (0.68 1.00 1.46 0.10) = 5.703% kept
HN MET 102 - HN VAL 38 11.111% * 1.4873% (0.77 1.00 0.34 0.02) = 1.487% kept
HN GLN 56 - HN VAL 38 11.111% * 1.1452% (0.54 1.00 0.37 0.02) = 1.145% kept
HN SER 103 - HN VAL 38 11.111% * 0.0284% (0.25 1.00 0.02 0.02) = 0.028%
HN ASP- 55 - HN VAL 38 11.111% * 0.0202% (0.18 1.00 0.02 0.02) = 0.020%
HN ASP- 112 - HN VAL 38 11.111% * 0.0179% (0.16 1.00 0.02 0.02) = 0.018%
HN GLU- 101 - HN VAL 38 11.111% * 0.0179% (0.16 1.00 0.02 0.02) = 0.018%
Peak 808 (1.75, 7.34, 117.87 ppm):
8 chemical-shift based assignments, quality = 0.825, support = 5.35, residual support = 35.3:
HB2 LEU 37 - HN VAL 38 12.500% * 60.4488% (0.82 7.90 57.67) = 60.449% kept
HB3 LEU 71 - HN VAL 38 12.500% * 15.9928% (0.89 1.93 1.60) = 15.993% kept
HD2 LYS+ 34 - HN VAL 38 12.500% * 11.4480% (0.89 1.38 0.12) = 11.448% kept
QD1 LEU 71 - HN VAL 38 12.500% * 8.6161% (0.77 1.20 1.60) = 8.616% kept
QB LYS+ 109 - HN VAL 38 12.500% * 2.5890% (0.80 0.35 0.02) = 2.589% kept
HB2 LEU 61 - HN VAL 38 12.500% * 0.7230% (0.18 0.44 0.02) = 0.723%
QB ARG+ 78 - HN VAL 38 12.500% * 0.1531% (0.82 0.02 0.02) = 0.153%
HD2 LYS+ 33 - HN VAL 38 12.500% * 0.0290% (0.16 0.02 0.02) = 0.029%
Peak 809 (0.90, 7.34, 117.87 ppm):
7 chemical-shift based assignments, quality = 0.727, support = 5.5, residual support = 57.2:
QG2 VAL 38 - HN VAL 38 14.286% * 54.7429% (0.86 6.65 76.91) = 54.743% kept
QG1 VAL 39 - HN VAL 38 14.286% * 25.4110% (0.47 5.66 56.85) = 25.411% kept
QG2 THR 10 - HN VAL 38 14.286% * 17.0299% (0.75 2.36 3.95) = 17.030% kept
QG1 VAL 73 - HN VAL 38 14.286% * 2.5553% (0.47 0.57 0.17) = 2.555% kept
QG1 VAL 114 - HN VAL 38 14.286% * 0.1238% (0.64 0.02 0.02) = 0.124%
QG1 VAL 97 - HN VAL 38 14.286% * 0.0897% (0.47 0.02 0.71) = 0.090%
QD1 LEU 7 - HN VAL 38 14.286% * 0.0474% (0.25 0.02 0.02) = 0.047%
Peak 810 (4.15, 7.34, 117.87 ppm):
9 chemical-shift based assignments, quality = 0.429, support = 6.65, residual support = 52.3:
O HA LEU 37 - HN VAL 38 11.111% * 90.6730% (0.43 10.0 7.30 57.67) = 90.673% kept
HA1 GLY 72 - HN VAL 38 11.111% * 3.0703% (0.54 1.0 0.54 0.02) = 3.070% kept
HA GLU- 89 - HN VAL 38 11.111% * 2.5254% (0.43 1.0 0.56 0.02) = 2.525% kept
HA GLU- 98 - HN VAL 38 11.111% * 1.6456% (0.61 1.0 0.26 0.02) = 1.646% kept
HA VAL 84 - HN VAL 38 11.111% * 0.9095% (0.68 1.0 0.13 0.02) = 0.909%
HB THR 14 - HN VAL 38 11.111% * 0.8815% (0.50 1.0 0.17 0.02) = 0.882%
HA ARG+ 115 - HN VAL 38 11.111% * 0.1492% (0.71 1.0 0.02 0.02) = 0.149%
HA LYS+ 118 - HN VAL 38 11.111% * 0.1130% (0.54 1.0 0.02 0.02) = 0.113%
HA LYS+ 119 - HN VAL 38 11.111% * 0.0326% (0.16 1.0 0.02 0.02) = 0.033%
Peak 811 (7.34, 7.34, 117.87 ppm):
1 diagonal assignment:
HN VAL 38 - HN VAL 38 (0.89) kept
Peak 812 (4.27, 7.34, 117.87 ppm):
8 chemical-shift based assignments, quality = 0.778, support = 3.43, residual support = 6.05:
HA LEU 35 - HN VAL 38 12.500% * 58.8517% (0.89 4.77 9.63) = 58.852% kept
HB THR 62 - HN VAL 38 12.500% * 16.6472% (0.84 1.42 0.79) = 16.647% kept
HA LEU 71 - HN VAL 38 12.500% * 15.2373% (0.57 1.90 1.60) = 15.237% kept
HA LYS+ 109 - HN VAL 38 12.500% * 5.8051% (0.40 1.05 0.02) = 5.805% kept
HB2 SER 27 - HN VAL 38 12.500% * 3.1611% (0.20 1.15 0.02) = 3.161% kept
HA THR 111 - HN VAL 38 12.500% * 0.1600% (0.57 0.02 0.02) = 0.160%
HA MET 26 - HN VAL 38 12.500% * 0.0688% (0.25 0.02 0.56) = 0.069%
HA GLU- 94 - HN VAL 38 12.500% * 0.0688% (0.25 0.02 0.02) = 0.069%
Peak 813 (0.74, 7.34, 117.87 ppm):
4 chemical-shift based assignments, quality = 0.779, support = 2.77, residual support = 7.21:
QD2 LEU 35 - HN VAL 38 25.000% * 66.6263% (0.89 3.35 9.63) = 66.626% kept
QG2 THR 10 - HN VAL 38 25.000% * 19.7500% (0.37 2.36 3.95) = 19.750% kept
QG2 ILE 48 - HN VAL 38 25.000% * 12.0642% (0.89 0.61 0.12) = 12.064% kept
QD1 LEU 61 - HN VAL 38 25.000% * 1.5595% (0.57 0.12 0.02) = 1.560% kept
Peak 814 (1.60, 7.34, 117.87 ppm):
11 chemical-shift based assignments, quality = 0.738, support = 6.14, residual support = 49.4:
HB3 LEU 37 - HN VAL 38 9.091% * 85.6586% (0.80 7.11 57.67) = 85.659% kept
HG2 ARG+ 47 - HN VAL 38 9.091% * 3.3140% (0.50 0.44 0.02) = 3.314% kept
HG3 LYS+ 34 - HN VAL 38 9.091% * 2.4989% (0.30 0.55 0.12) = 2.499% kept
QD LYS+ 58 - HN VAL 38 9.091% * 2.2884% (0.47 0.32 0.02) = 2.288% kept
HB3 LYS+ 58 - HN VAL 38 9.091% * 2.1892% (0.32 0.45 0.02) = 2.189% kept
HB3 GLN 49 - HN VAL 38 9.091% * 1.3981% (0.89 0.10 0.02) = 1.398% kept
HB VAL 73 - HN VAL 38 9.091% * 1.1644% (0.18 0.44 0.17) = 1.164% kept
HB2 LEU 57 - HN VAL 38 9.091% * 0.9988% (0.64 0.10 0.02) = 0.999%
QD LYS+ 66 - HN VAL 38 9.091% * 0.2688% (0.89 0.02 0.02) = 0.269%
QB ARG+ 115 - HN VAL 38 9.091% * 0.1739% (0.57 0.02 0.02) = 0.174%
HD3 LYS+ 33 - HN VAL 38 9.091% * 0.0471% (0.16 0.02 0.02) = 0.047%
Peak 815 (1.90, 7.34, 117.87 ppm):
11 chemical-shift based assignments, quality = 0.548, support = 4.94, residual support = 52.3:
HB VAL 39 - HN VAL 38 9.091% * 91.9241% (0.57 5.36 56.85) = 91.924% kept
HB3 GLN 56 - HN VAL 38 9.091% * 3.7058% (0.27 0.45 0.02) = 3.706% kept
QB GLU- 89 - HN VAL 38 9.091% * 1.5278% (0.64 0.08 0.02) = 1.528% kept
HG3 GLU- 3 - HN VAL 38 9.091% * 0.5018% (0.84 0.02 0.02) = 0.502%
QB GLU- 101 - HN VAL 38 9.091% * 0.4602% (0.77 0.02 0.02) = 0.460%
HB3 LYS+ 33 - HN VAL 38 9.091% * 0.4602% (0.77 0.02 0.02) = 0.460%
QB GLU- 60 - HN VAL 38 9.091% * 0.4215% (0.18 0.08 0.02) = 0.422%
HB2 LYS+ 66 - HN VAL 38 9.091% * 0.3432% (0.57 0.02 0.02) = 0.343%
QB GLU- 94 - HN VAL 38 9.091% * 0.2791% (0.47 0.02 0.02) = 0.279%
QB GLU- 98 - HN VAL 38 9.091% * 0.2582% (0.43 0.02 0.02) = 0.258%
HB2 LYS+ 69 - HN VAL 38 9.091% * 0.1181% (0.20 0.02 0.02) = 0.118%
Peak 818 (6.74, 7.42, 117.40 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 819 (3.05, 7.42, 117.40 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 820 (7.42, 7.42, 117.40 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 821 (4.79, 7.42, 117.40 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 822 (1.60, 7.42, 117.40 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 823 (1.36, 7.42, 117.40 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 824 (2.27, 7.42, 117.40 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 825 (1.85, 8.74, 117.35 ppm):
11 chemical-shift based assignments, quality = 0.8, support = 7.18, residual support = 102.7:
O QB LYS+ 32 - HN LYS+ 32 9.091% * 74.1704% (0.92 10.0 7.20 107.86) = 74.170% kept
HG2 LYS+ 32 - HN LYS+ 32 9.091% * 19.0180% (0.57 1.0 8.29 107.86) = 19.018% kept
HB2 LEU 35 - HN LYS+ 32 9.091% * 3.9583% (0.21 1.0 4.70 33.14) = 3.958% kept
HG LEU 35 - HN LYS+ 32 9.091% * 2.5280% (0.21 1.0 3.00 33.14) = 2.528% kept
HB VAL 82 - HN LYS+ 32 9.091% * 0.0742% (0.92 1.0 0.02 0.02) = 0.074%
HG3 PRO 17 - HN LYS+ 32 9.091% * 0.0730% (0.90 1.0 0.02 4.47) = 0.073%
HB2 LEU 50 - HN LYS+ 32 9.091% * 0.0549% (0.68 1.0 0.02 0.02) = 0.055%
HB2 LYS+ 58 - HN LYS+ 32 9.091% * 0.0520% (0.64 1.0 0.02 0.02) = 0.052%
QB GLU- 60 - HN LYS+ 32 9.091% * 0.0311% (0.38 1.0 0.02 0.02) = 0.031%
HB2 LYS+ 69 - HN LYS+ 32 9.091% * 0.0284% (0.35 1.0 0.02 0.98) = 0.028%
QB GLU- 98 - HN LYS+ 32 9.091% * 0.0117% (0.14 1.0 0.02 0.02) = 0.012%
Peak 826 (2.07, 8.74, 117.35 ppm):
7 chemical-shift based assignments, quality = 0.882, support = 8.19, residual support = 93.2:
HB2 LEU 31 - HN LYS+ 32 14.286% * 95.6785% (0.92 8.49 97.34) = 95.679% kept
HB2 LEU 28 - HN LYS+ 32 14.286% * 3.5739% (0.16 1.78 3.12) = 3.574% kept
HB VAL 38 - HN LYS+ 32 14.286% * 0.2253% (0.92 0.02 0.02) = 0.225%
HB2 GLN 56 - HN LYS+ 32 14.286% * 0.2218% (0.90 0.02 0.02) = 0.222%
HB VAL 43 - HN LYS+ 32 14.286% * 0.1920% (0.78 0.02 0.15) = 0.192%
HG3 GLN 56 - HN LYS+ 32 14.286% * 0.0573% (0.23 0.02 0.02) = 0.057%
HG3 GLN 49 - HN LYS+ 32 14.286% * 0.0512% (0.21 0.02 0.02) = 0.051%
Peak 827 (1.10, 8.74, 117.35 ppm):
9 chemical-shift based assignments, quality = 0.862, support = 5.59, residual support = 63.7:
HG3 LYS+ 32 - HN LYS+ 32 11.111% * 56.4128% (0.90 8.07 107.86) = 56.413% kept
QG2 THR 10 - HN LYS+ 32 11.111% * 18.1840% (0.86 2.73 5.10) = 18.184% kept
HG3 LYS+ 20 - HN LYS+ 32 11.111% * 17.1603% (0.88 2.51 8.63) = 17.160% kept
HB3 LYS+ 20 - HN LYS+ 32 11.111% * 5.1548% (0.35 1.90 8.63) = 5.155% kept
QG2 THR 11 - HN LYS+ 32 11.111% * 2.9752% (0.93 0.41 0.02) = 2.975% kept
QG2 THR 2 - HN LYS+ 32 11.111% * 0.0361% (0.23 0.02 0.02) = 0.036%
QG2 THR 14 - HN LYS+ 32 11.111% * 0.0322% (0.21 0.02 0.02) = 0.032%
HG3 ARG+ 78 - HN LYS+ 32 11.111% * 0.0223% (0.14 0.02 0.02) = 0.022%
HB3 LEU 68 - HN LYS+ 32 11.111% * 0.0223% (0.14 0.02 0.02) = 0.022%
Peak 828 (3.61, 8.74, 117.35 ppm):
3 chemical-shift based assignments, quality = 0.916, support = 7.5, residual support = 102.7:
O HA LYS+ 32 - HN LYS+ 32 33.333% * 95.1047% (0.93 10.0 7.85 107.86) = 95.105% kept
HD3 PRO 17 - HN LYS+ 32 33.333% * 2.7274% (0.64 1.0 0.83 4.47) = 2.727% kept
HA ALA 24 - HN LYS+ 32 33.333% * 2.1680% (0.57 1.0 0.75 0.02) = 2.168% kept
Peak 829 (1.29, 8.74, 117.35 ppm):
11 chemical-shift based assignments, quality = 0.733, support = 5.38, residual support = 53.6:
HB3 LEU 31 - HN LYS+ 32 9.091% * 53.6231% (0.78 8.69 97.34) = 53.623% kept
QG LYS+ 21 - HN LYS+ 32 9.091% * 10.9606% (0.88 1.57 0.85) = 10.961% kept
HB3 LYS+ 21 - HN LYS+ 32 9.091% * 8.4258% (0.60 1.76 0.85) = 8.426% kept
QG2 THR 10 - HN LYS+ 32 9.091% * 8.2964% (0.38 2.73 5.10) = 8.296% kept
HG12 ILE 48 - HN LYS+ 32 9.091% * 7.9541% (0.90 1.12 8.70) = 7.954% kept
QG LYS+ 92 - HN LYS+ 32 9.091% * 5.2302% (0.92 0.72 0.02) = 5.230% kept
QG LYS+ 99 - HN LYS+ 32 9.091% * 2.8455% (0.45 0.79 0.82) = 2.846% kept
HG2 LYS+ 20 - HN LYS+ 32 9.091% * 1.6808% (0.14 1.48 8.63) = 1.681% kept
HB3 LYS+ 58 - HN LYS+ 32 9.091% * 0.8510% (0.32 0.34 0.02) = 0.851%
HG13 ILE 79 - HN LYS+ 32 9.091% * 0.0719% (0.45 0.02 0.12) = 0.072%
QB ALA 116 - HN LYS+ 32 9.091% * 0.0607% (0.38 0.02 0.02) = 0.061%
Peak 830 (7.67, 8.74, 117.35 ppm):
3 chemical-shift based assignments, quality = 0.891, support = 7.41, residual support = 34.4:
T HN LYS+ 33 - HN LYS+ 32 33.333% * 91.8731% (0.93 10.00 7.87 37.42) = 91.873% kept
HN GLY 72 - HN LYS+ 32 33.333% * 7.1518% (0.57 1.00 2.54 0.79) = 7.152% kept
HN VAL 73 - HN LYS+ 32 33.333% * 0.9752% (0.35 1.00 0.56 0.02) = 0.975%
Peak 831 (8.74, 8.74, 117.35 ppm):
1 diagonal assignment:
HN LYS+ 32 - HN LYS+ 32 (0.92) kept
Peak 832 (8.18, 8.74, 117.35 ppm):
10 chemical-shift based assignments, quality = 0.743, support = 7.81, residual support = 72.4:
T HN LEU 31 - HN LYS+ 32 10.000% * 74.2743% (0.71 10.00 10.01 97.34) = 74.274% kept
HN LYS+ 99 - HN LYS+ 32 10.000% * 8.5121% (0.93 1.00 1.75 0.82) = 8.512% kept
HN GLY 87 - HN LYS+ 32 10.000% * 7.5864% (0.78 1.00 1.87 0.40) = 7.586% kept
HN GLY 86 - HN LYS+ 32 10.000% * 4.8611% (0.75 1.00 1.25 0.02) = 4.861% kept
HN MET 96 - HN LYS+ 32 10.000% * 2.3086% (0.93 1.00 0.48 0.02) = 2.309% kept
HN GLY 64 - HN LYS+ 32 10.000% * 2.2384% (0.75 1.00 0.58 0.02) = 2.238% kept
HN GLY 108 - HN LYS+ 32 10.000% * 0.0972% (0.93 1.00 0.02 0.02) = 0.097%
HN TYR 107 - HN LYS+ 32 10.000% * 0.0550% (0.53 1.00 0.02 0.02) = 0.055%
HN SER 113 - HN LYS+ 32 10.000% * 0.0400% (0.38 1.00 0.02 0.02) = 0.040%
HN ALA 116 - HN LYS+ 32 10.000% * 0.0270% (0.26 1.00 0.02 0.02) = 0.027%
Peak 833 (4.34, 8.74, 117.35 ppm):
9 chemical-shift based assignments, quality = 0.883, support = 1.61, residual support = 1.44:
HA ASN 29 - HN LYS+ 32 11.111% * 58.4012% (0.93 2.30 2.11) = 58.401% kept
HA LYS+ 69 - HN LYS+ 32 11.111% * 20.9824% (0.86 0.89 0.98) = 20.982% kept
HA ALA 65 - HN LYS+ 32 11.111% * 10.8298% (0.81 0.49 0.02) = 10.830% kept
HA LYS+ 66 - HN LYS+ 32 11.111% * 7.4062% (0.90 0.30 0.02) = 7.406% kept
HB2 SER 67 - HN LYS+ 32 11.111% * 1.3170% (0.57 0.08 0.02) = 1.317% kept
HA VAL 4 - HN LYS+ 32 11.111% * 0.4621% (0.21 0.08 0.57) = 0.462%
HA ASP- 75 - HN LYS+ 32 11.111% * 0.2690% (0.49 0.02 0.02) = 0.269%
HA SER 95 - HN LYS+ 32 11.111% * 0.1744% (0.32 0.02 0.02) = 0.174%
HA ASP- 55 - HN LYS+ 32 11.111% * 0.1578% (0.29 0.02 0.02) = 0.158%
Peak 834 (0.66, 8.74, 117.35 ppm):
4 chemical-shift based assignments, quality = 0.889, support = 7.29, residual support = 70.9:
QD1 LEU 31 - HN LYS+ 32 25.000% * 70.3745% (0.93 9.04 97.34) = 70.375% kept
QD1 ILE 48 - HN LYS+ 32 25.000% * 24.5039% (0.90 3.26 8.70) = 24.504% kept
QG2 THR 10 - HN LYS+ 32 25.000% * 4.8927% (0.22 2.73 5.10) = 4.893% kept
QG1 VAL 4 - HN LYS+ 32 25.000% * 0.2289% (0.23 0.12 0.57) = 0.229%
Peak 835 (3.84, 8.74, 117.35 ppm):
8 chemical-shift based assignments, quality = 0.52, support = 6.52, residual support = 75.4:
O HA LEU 31 - HN LYS+ 32 12.500% * 76.9629% (0.42 10.0 8.17 97.34) = 76.963% kept
HD2 PRO 17 - HN LYS+ 32 12.500% * 11.4970% (0.86 1.0 1.45 4.47) = 11.497% kept
QB SER 103 - HN LYS+ 32 12.500% * 5.7595% (0.90 1.0 0.70 0.10) = 5.759% kept
HA1 GLY 64 - HN LYS+ 32 12.500% * 5.0665% (0.93 1.0 0.59 0.02) = 5.067% kept
QB SER 113 - HN LYS+ 32 12.500% * 0.6197% (0.75 1.0 0.09 0.02) = 0.620%
QB SER 95 - HN LYS+ 32 12.500% * 0.0340% (0.18 1.0 0.02 0.02) = 0.034%
HB THR 41 - HN LYS+ 32 12.500% * 0.0340% (0.18 1.0 0.02 0.02) = 0.034%
HA VAL 39 - HN LYS+ 32 12.500% * 0.0265% (0.14 1.0 0.02 0.02) = 0.026%
Peak 836 (1.68, 8.74, 117.35 ppm):
5 chemical-shift based assignments, quality = 0.317, support = 1.08, residual support = 0.619:
QD LYS+ 99 - HN LYS+ 32 20.000% * 58.9106% (0.38 1.10 0.82) = 58.911% kept
HG LEU 7 - HN LYS+ 32 20.000% * 37.5307% (0.23 1.15 0.33) = 37.531% kept
HB VAL 4 - HN LYS+ 32 20.000% * 2.2953% (0.14 0.11 0.57) = 2.295% kept
QB LYS+ 118 - HN LYS+ 32 20.000% * 0.8061% (0.29 0.02 0.02) = 0.806%
QD LYS+ 109 - HN LYS+ 32 20.000% * 0.4574% (0.16 0.02 0.02) = 0.457%
Peak 837 (2.96, 8.74, 117.35 ppm):
9 chemical-shift based assignments, quality = 0.445, support = 4.68, residual support = 58.2:
HE2 LYS+ 32 - HN LYS+ 32 11.111% * 45.1776% (0.35 7.29 107.86) = 45.178% kept
HE2 LYS+ 33 - HN LYS+ 32 11.111% * 24.1643% (0.32 4.29 37.42) = 24.164% kept
HG2 MET 26 - HN LYS+ 32 11.111% * 15.0257% (0.75 1.14 1.65) = 15.026% kept
HB3 PHE 91 - HN LYS+ 32 11.111% * 14.3994% (0.68 1.20 1.18) = 14.399% kept
HE3 LYS+ 58 - HN LYS+ 32 11.111% * 0.4987% (0.32 0.09 0.02) = 0.499%
HB2 ASP- 55 - HN LYS+ 32 11.111% * 0.2961% (0.84 0.02 0.02) = 0.296%
HB3 TYR 107 - HN LYS+ 32 11.111% * 0.2002% (0.57 0.02 0.02) = 0.200%
HB2 PHE 51 - HN LYS+ 32 11.111% * 0.1869% (0.53 0.02 0.02) = 0.187%
HB2 ASP- 52 - HN LYS+ 32 11.111% * 0.0509% (0.14 0.02 0.02) = 0.051%
Peak 838 (3.97, 8.74, 117.35 ppm):
3 chemical-shift based assignments, quality = 0.58, support = 2.35, residual support = 1.97:
HA LEU 28 - HN LYS+ 32 33.333% * 55.3537% (0.78 2.36 3.12) = 55.354% kept
HA GLU- 36 - HN LYS+ 32 33.333% * 26.1732% (0.32 2.73 0.64) = 26.173% kept
QA GLY 87 - HN LYS+ 32 33.333% * 18.4731% (0.35 1.75 0.40) = 18.473% kept
Peak 839 (0.84, 8.74, 117.35 ppm):
12 chemical-shift based assignments, quality = 0.785, support = 1.37, residual support = 1.86:
QG2 THR 10 - HN LYS+ 32 8.333% * 34.5840% (0.66 2.73 5.10) = 34.584% kept
QG1 VAL 84 - HN LYS+ 32 8.333% * 14.9880% (0.88 0.88 0.02) = 14.988% kept
QD1 ILE 9 - HN LYS+ 32 8.333% * 13.1269% (0.84 0.81 0.34) = 13.127% kept
QG2 ILE 79 - HN LYS+ 32 8.333% * 12.6144% (0.90 0.73 0.12) = 12.614% kept
HG LEU 71 - HN LYS+ 32 8.333% * 7.1448% (0.81 0.46 0.12) = 7.145% kept
QG2 ILE 9 - HN LYS+ 32 8.333% * 7.0281% (0.90 0.41 0.34) = 7.028% kept
QG2 VAL 84 - HN LYS+ 32 8.333% * 6.7880% (0.92 0.39 0.02) = 6.788% kept
QD2 LEU 37 - HN LYS+ 32 8.333% * 2.1424% (0.53 0.21 0.02) = 2.142% kept
QD1 LEU 68 - HN LYS+ 32 8.333% * 1.0600% (0.60 0.09 0.02) = 1.060% kept
QG2 VAL 39 - HN LYS+ 32 8.333% * 0.3524% (0.92 0.02 0.02) = 0.352%
QD1 LEU 50 - HN LYS+ 32 8.333% * 0.1000% (0.26 0.02 0.02) = 0.100%
QD2 LEU 61 - HN LYS+ 32 8.333% * 0.0711% (0.18 0.02 0.02) = 0.071%
Peak 840 (1.90, 7.67, 117.33 ppm):
10 chemical-shift based assignments, quality = 0.883, support = 5.93, residual support = 84.6:
O HB3 LYS+ 33 - HN LYS+ 33 10.000% * 98.7563% (0.89 10.0 6.00 85.65) = 98.756% kept
HB3 GLU- 19 - HN LYS+ 33 10.000% * 0.7709% (0.14 1.0 1.00 0.02) = 0.771%
HB2 LYS+ 66 - HN LYS+ 33 10.000% * 0.0864% (0.78 1.0 0.02 0.26) = 0.086%
HG3 GLU- 3 - HN LYS+ 33 10.000% * 0.0761% (0.69 1.0 0.02 0.02) = 0.076%
QB GLU- 94 - HN LYS+ 33 10.000% * 0.0761% (0.69 1.0 0.02 0.02) = 0.076%
QB GLU- 101 - HN LYS+ 33 10.000% * 0.0645% (0.58 1.0 0.02 0.02) = 0.064%
HB3 GLN 56 - HN LYS+ 33 10.000% * 0.0524% (0.47 1.0 0.02 0.02) = 0.052%
QB GLU- 89 - HN LYS+ 33 10.000% * 0.0485% (0.44 1.0 0.02 0.02) = 0.048%
HB VAL 39 - HN LYS+ 33 10.000% * 0.0410% (0.37 1.0 0.02 0.02) = 0.041%
QB GLU- 98 - HN LYS+ 33 10.000% * 0.0277% (0.25 1.0 0.02 0.02) = 0.028%
Peak 841 (3.89, 7.67, 117.33 ppm):
12 chemical-shift based assignments, quality = 0.887, support = 5.57, residual support = 83.3:
O HA LYS+ 33 - HN LYS+ 33 8.333% * 97.3093% (0.90 10.0 5.71 85.65) = 97.309% kept
HA LEU 68 - HN LYS+ 33 8.333% * 1.7975% (0.62 1.0 0.54 0.02) = 1.797% kept
HA VAL 38 - HN LYS+ 33 8.333% * 0.5691% (0.88 1.0 0.12 0.02) = 0.569%
HB3 SER 45 - HN LYS+ 33 8.333% * 0.0670% (0.62 1.0 0.02 0.59) = 0.067%
HB3 SER 67 - HN LYS+ 33 8.333% * 0.0552% (0.51 1.0 0.02 0.13) = 0.055%
HB3 SER 27 - HN LYS+ 33 8.333% * 0.0475% (0.44 1.0 0.02 0.02) = 0.047%
HA1 GLY 108 - HN LYS+ 33 8.333% * 0.0475% (0.44 1.0 0.02 0.02) = 0.047%
HA VAL 39 - HN LYS+ 33 8.333% * 0.0301% (0.28 1.0 0.02 0.02) = 0.030%
QB SER 95 - HN LYS+ 33 8.333% * 0.0243% (0.22 1.0 0.02 0.02) = 0.024%
HB THR 41 - HN LYS+ 33 8.333% * 0.0243% (0.22 1.0 0.02 0.02) = 0.024%
HA2 GLY 76 - HN LYS+ 33 8.333% * 0.0150% (0.14 1.0 0.02 0.02) = 0.015%
HD3 PRO 23 - HN LYS+ 33 8.333% * 0.0132% (0.12 1.0 0.02 0.02) = 0.013%
Peak 842 (7.67, 7.67, 117.33 ppm):
1 diagonal assignment:
HN LYS+ 33 - HN LYS+ 33 (0.90) kept
Peak 843 (8.73, 7.67, 117.33 ppm):
2 chemical-shift based assignments, quality = 0.873, support = 7.37, residual support = 34.5:
T HN LYS+ 32 - HN LYS+ 33 50.000% * 91.9991% (0.87 10.00 7.87 37.42) = 91.999% kept
HN LYS+ 20 - HN LYS+ 33 50.000% * 8.0009% (0.90 1.00 1.68 0.69) = 8.001% kept
Peak 844 (1.50, 7.67, 117.33 ppm):
8 chemical-shift based assignments, quality = 0.749, support = 4.94, residual support = 58.5:
QG LYS+ 33 - HN LYS+ 33 12.500% * 56.3747% (0.83 6.45 85.65) = 56.375% kept
QD LYS+ 32 - HN LYS+ 33 12.500% * 26.9643% (0.58 4.40 37.42) = 26.964% kept
HB3 LYS+ 58 - HN LYS+ 33 12.500% * 8.6610% (0.79 1.04 1.38) = 8.661% kept
HB3 ARG+ 47 - HN LYS+ 33 12.500% * 2.6121% (0.88 0.28 0.02) = 2.612% kept
HG12 ILE 9 - HN LYS+ 33 12.500% * 2.1442% (0.89 0.23 0.02) = 2.144% kept
QD LYS+ 21 - HN LYS+ 33 12.500% * 1.7334% (0.37 0.45 0.02) = 1.733% kept
HB2 LYS+ 21 - HN LYS+ 33 12.500% * 1.4770% (0.37 0.38 0.02) = 1.477% kept
QD LYS+ 118 - HN LYS+ 33 12.500% * 0.0332% (0.16 0.02 0.02) = 0.033%
Peak 845 (3.61, 7.67, 117.33 ppm):
3 chemical-shift based assignments, quality = 0.822, support = 6.39, residual support = 36.4:
O HA LYS+ 32 - HN LYS+ 33 33.333% * 97.3097% (0.83 10.0 6.53 37.42) = 97.310% kept
HD3 PRO 17 - HN LYS+ 33 33.333% * 2.6469% (0.44 1.0 1.03 0.02) = 2.647% kept
HA ALA 24 - HN LYS+ 33 33.333% * 0.0433% (0.37 1.0 0.02 0.02) = 0.043%
Peak 846 (1.03, 7.67, 117.33 ppm):
7 chemical-shift based assignments, quality = 0.764, support = 1.61, residual support = 1.5:
QG2 THR 10 - HN LYS+ 33 14.286% * 81.1492% (0.90 1.65 1.44) = 81.149% kept
QD2 LEU 71 - HN LYS+ 33 14.286% * 17.2541% (0.20 1.57 1.91) = 17.254% kept
QG2 THR 62 - HN LYS+ 33 14.286% * 0.6369% (0.58 0.02 0.02) = 0.637%
QG2 THR 106 - HN LYS+ 33 14.286% * 0.3695% (0.34 0.02 0.02) = 0.370%
QG1 VAL 38 - HN LYS+ 33 14.286% * 0.2192% (0.20 0.02 0.02) = 0.219%
HB3 LEU 50 - HN LYS+ 33 14.286% * 0.2192% (0.20 0.02 0.02) = 0.219%
QG1 VAL 43 - HN LYS+ 33 14.286% * 0.1519% (0.14 0.02 0.88) = 0.152%
Peak 847 (4.38, 7.67, 117.33 ppm):
9 chemical-shift based assignments, quality = 0.839, support = 3.31, residual support = 3.71:
HA ASP- 70 - HN LYS+ 33 11.111% * 37.5035% (0.85 4.24 5.79) = 37.504% kept
HA ASP- 30 - HN LYS+ 33 11.111% * 35.7845% (0.88 3.91 3.64) = 35.784% kept
HA LYS+ 58 - HN LYS+ 33 11.111% * 11.4873% (0.78 1.42 1.38) = 11.487% kept
HA ARG+ 110 - HN LYS+ 33 11.111% * 10.8537% (0.87 1.20 0.74) = 10.854% kept
HA VAL 4 - HN LYS+ 33 11.111% * 3.8182% (0.47 0.78 0.02) = 3.818% kept
HA1 GLY 59 - HN LYS+ 33 11.111% * 0.4036% (0.37 0.11 0.02) = 0.404%
HA GLN 56 - HN LYS+ 33 11.111% * 0.0838% (0.40 0.02 0.02) = 0.084%
HB2 SER 67 - HN LYS+ 33 11.111% * 0.0327% (0.16 0.02 0.13) = 0.033%
HB THR 42 - HN LYS+ 33 11.111% * 0.0327% (0.16 0.02 0.41) = 0.033%
Peak 848 (1.66, 7.67, 117.33 ppm):
8 chemical-shift based assignments, quality = 0.777, support = 1.54, residual support = 1.01:
QD LYS+ 99 - HN LYS+ 33 12.500% * 41.2047% (0.88 1.91 1.26) = 41.205% kept
HG LEU 7 - HN LYS+ 33 12.500% * 32.7828% (0.78 1.72 1.03) = 32.783% kept
HB2 LEU 7 - HN LYS+ 33 12.500% * 14.5398% (0.62 0.96 1.03) = 14.540% kept
QB LYS+ 118 - HN LYS+ 33 12.500% * 6.8032% (0.83 0.34 0.02) = 6.803% kept
QD LYS+ 92 - HN LYS+ 33 12.500% * 2.5665% (0.25 0.42 0.02) = 2.566% kept
HB2 ARG+ 47 - HN LYS+ 33 12.500% * 1.7870% (0.16 0.46 0.02) = 1.787% kept
QD LYS+ 119 - HN LYS+ 33 12.500% * 0.1805% (0.37 0.02 0.02) = 0.181%
QD LYS+ 120 - HN LYS+ 33 12.500% * 0.1355% (0.28 0.02 0.02) = 0.136%
Peak 849 (2.93, 7.67, 117.33 ppm):
12 chemical-shift based assignments, quality = 0.68, support = 3.46, residual support = 45.7:
HE2 LYS+ 33 - HN LYS+ 33 8.333% * 51.4869% (0.75 5.24 85.65) = 51.487% kept
HB2 ASP- 70 - HN LYS+ 33 8.333% * 17.8878% (0.58 2.35 5.79) = 17.888% kept
HB2 ASP- 30 - HN LYS+ 33 8.333% * 12.7201% (0.58 1.67 3.64) = 12.720% kept
HE3 LYS+ 58 - HN LYS+ 33 8.333% * 10.0321% (0.75 1.02 1.38) = 10.032% kept
HB3 PHE 16 - HN LYS+ 33 8.333% * 5.4775% (0.69 0.61 0.16) = 5.477% kept
HD3 ARG+ 74 - HN LYS+ 33 8.333% * 0.8658% (0.34 0.20 0.02) = 0.866%
HB2 ASP- 54 - HN LYS+ 33 8.333% * 0.6022% (0.14 0.33 0.02) = 0.602%
HG2 MET 26 - HN LYS+ 33 8.333% * 0.4336% (0.34 0.10 0.92) = 0.434%
HB2 ASP- 63 - HN LYS+ 33 8.333% * 0.1523% (0.58 0.02 0.02) = 0.152%
HB2 PHE 51 - HN LYS+ 33 8.333% * 0.1428% (0.55 0.02 0.02) = 0.143%
HB3 TYR 107 - HN LYS+ 33 8.333% * 0.1333% (0.51 0.02 0.02) = 0.133%
HB2 ASP- 55 - HN LYS+ 33 8.333% * 0.0655% (0.25 0.02 0.02) = 0.065%
Peak 851 (8.05, 7.67, 117.33 ppm):
6 chemical-shift based assignments, quality = 0.67, support = 3.56, residual support = 3.41:
HN LEU 35 - HN LYS+ 33 16.667% * 49.4277% (0.78 4.43 5.20) = 49.428% kept
HN ASP- 30 - HN LYS+ 33 16.667% * 21.5685% (0.31 4.92 3.64) = 21.568% kept
HN PHE 91 - HN LYS+ 33 16.667% * 15.3460% (0.72 1.49 0.23) = 15.346% kept
HN VAL 114 - HN LYS+ 33 16.667% * 8.9774% (0.87 0.72 0.15) = 8.977% kept
HN ASP- 44 - HN LYS+ 33 16.667% * 2.6123% (0.47 0.39 0.17) = 2.612% kept
HN LYS+ 92 - HN LYS+ 33 16.667% * 2.0681% (0.78 0.19 0.02) = 2.068% kept
Peak 852 (2.03, 7.67, 117.33 ppm):
12 chemical-shift based assignments, quality = 0.55, support = 2.02, residual support = 11.7:
HB3 LYS+ 34 - HN LYS+ 33 8.333% * 47.8552% (0.34 3.65 23.64) = 47.855% kept
QB LYS+ 99 - HN LYS+ 33 8.333% * 25.9961% (0.85 0.79 1.26) = 25.996% kept
HB VAL 114 - HN LYS+ 33 8.333% * 11.5259% (0.88 0.34 0.15) = 11.526% kept
HG3 GLN 49 - HN LYS+ 33 8.333% * 7.8754% (0.72 0.28 0.02) = 7.875% kept
HB ILE 9 - HN LYS+ 33 8.333% * 3.1542% (0.22 0.36 0.02) = 3.154% kept
QB MET 18 - HN LYS+ 33 8.333% * 0.6975% (0.90 0.02 0.02) = 0.697%
HB VAL 97 - HN LYS+ 33 8.333% * 0.6852% (0.88 0.02 0.02) = 0.685%
HB ILE 79 - HN LYS+ 33 8.333% * 0.6612% (0.85 0.02 0.02) = 0.661%
QG MET 96 - HN LYS+ 33 8.333% * 0.6612% (0.85 0.02 0.02) = 0.661%
HG3 GLU- 60 - HN LYS+ 33 8.333% * 0.4522% (0.58 0.02 0.02) = 0.452%
HG3 MET 46 - HN LYS+ 33 8.333% * 0.3134% (0.40 0.02 0.02) = 0.313%
QG MET 102 - HN LYS+ 33 8.333% * 0.1224% (0.16 0.02 0.02) = 0.122%
Peak 853 (2.14, 7.67, 117.33 ppm):
3 chemical-shift based assignments, quality = 0.242, support = 3.26, residual support = 16.3:
HB2 LYS+ 34 - HN LYS+ 33 33.333% * 66.0569% (0.20 4.37 23.64) = 66.057% kept
HB ILE 48 - HN LYS+ 33 33.333% * 30.4649% (0.34 1.20 1.98) = 30.465% kept
HB2 GLU- 36 - HN LYS+ 33 33.333% * 3.4782% (0.18 0.26 1.71) = 3.478% kept
Peak 855 (2.08, 8.32, 117.31 ppm):
6 chemical-shift based assignments, quality = 0.544, support = 5.0, residual support = 184.1:
O HB2 GLN 56 - HN GLN 56 16.667% * 71.4905% (0.52 10.0 4.56 186.01) = 71.491% kept
HG3 GLN 56 - HN GLN 56 16.667% * 27.4993% (0.63 1.0 6.34 186.01) = 27.499% kept
HB2 LEU 28 - HN GLN 56 16.667% * 0.4368% (0.52 1.0 0.12 0.02) = 0.437%
HB VAL 38 - HN GLN 56 16.667% * 0.3730% (0.56 1.0 0.10 0.02) = 0.373%
HB VAL 43 - HN GLN 56 16.667% * 0.1238% (0.90 1.0 0.02 0.02) = 0.124%
HB2 LEU 31 - HN GLN 56 16.667% * 0.0766% (0.56 1.0 0.02 0.02) = 0.077%
Peak 856 (1.93, 8.32, 117.31 ppm):
6 chemical-shift based assignments, quality = 0.807, support = 4.92, residual support = 174.3:
O HB3 GLN 56 - HN GLN 56 16.667% * 93.6193% (0.82 10.0 5.21 186.01) = 93.619% kept
QB GLU- 94 - HN GLN 56 16.667% * 3.1133% (0.63 1.0 0.87 3.24) = 3.113% kept
HB2 LEU 71 - HN GLN 56 16.667% * 2.7588% (0.63 1.0 0.77 0.85) = 2.759% kept
HB3 GLU- 19 - HN GLN 56 16.667% * 0.4140% (0.87 1.0 0.08 2.55) = 0.414%
HB2 LYS+ 66 - HN GLN 56 16.667% * 0.0591% (0.52 1.0 0.02 0.02) = 0.059%
HB3 LYS+ 33 - HN GLN 56 16.667% * 0.0356% (0.31 1.0 0.02 0.02) = 0.036%
Peak 857 (8.31, 8.32, 117.31 ppm):
1 diagonal assignment:
HN GLN 56 - HN GLN 56 (0.48) kept
Peak 858 (2.94, 8.32, 117.31 ppm):
10 chemical-shift based assignments, quality = 0.714, support = 2.5, residual support = 10.3:
HB2 ASP- 55 - HN GLN 56 10.000% * 42.4003% (0.59 3.89 11.91) = 42.400% kept
HB2 PHE 51 - HN GLN 56 10.000% * 33.4136% (0.87 2.10 13.89) = 33.414% kept
HE3 LYS+ 58 - HN GLN 56 10.000% * 10.6917% (0.91 0.64 5.29) = 10.692% kept
HG2 MET 26 - HN GLN 56 10.000% * 9.4897% (0.70 0.74 0.18) = 9.490% kept
HB2 ASP- 70 - HN GLN 56 10.000% * 1.6128% (0.25 0.34 0.02) = 1.613% kept
HB2 ASP- 63 - HN GLN 56 10.000% * 1.5241% (0.25 0.33 0.02) = 1.524% kept
HE2 LYS+ 33 - HN GLN 56 10.000% * 0.3364% (0.91 0.02 0.02) = 0.336%
HB3 TYR 107 - HN GLN 56 10.000% * 0.3112% (0.85 0.02 0.02) = 0.311%
HB3 PHE 16 - HN GLN 56 10.000% * 0.1265% (0.34 0.02 0.02) = 0.127%
HB2 ASP- 30 - HN GLN 56 10.000% * 0.0937% (0.25 0.02 0.02) = 0.094%
Peak 859 (4.42, 8.32, 117.31 ppm):
9 chemical-shift based assignments, quality = 0.661, support = 5.19, residual support = 165.9:
O HA GLN 56 - HN GLN 56 11.111% * 89.0852% (0.67 10.0 5.60 186.01) = 89.085% kept
HA1 GLY 59 - HN GLN 56 11.111% * 9.3414% (0.70 1.0 1.99 2.18) = 9.341% kept
HA ASP- 70 - HN GLN 56 11.111% * 1.0407% (0.20 1.0 0.76 0.02) = 1.041% kept
HA SER 113 - HN GLN 56 11.111% * 0.1224% (0.91 1.0 0.02 0.02) = 0.122%
HB THR 42 - HN GLN 56 11.111% * 0.1203% (0.90 1.0 0.02 0.02) = 0.120%
HA SER 103 - HN GLN 56 11.111% * 0.1184% (0.88 1.0 0.02 0.02) = 0.118%
HA TYR 107 - HN GLN 56 11.111% * 0.1161% (0.87 1.0 0.02 0.02) = 0.116%
HA TYR 77 - HN GLN 56 11.111% * 0.0341% (0.25 1.0 0.02 0.29) = 0.034%
HA ASP- 30 - HN GLN 56 11.111% * 0.0215% (0.16 1.0 0.02 0.02) = 0.021%
Peak 860 (2.32, 8.32, 117.31 ppm):
2 chemical-shift based assignments, quality = 0.538, support = 5.7, residual support = 173.6:
HG2 GLN 56 - HN GLN 56 50.000% * 93.3421% (0.56 6.05 186.01) = 93.342% kept
HG2 GLU- 60 - HN GLN 56 50.000% * 6.6579% (0.28 0.85 0.02) = 6.658% kept
Peak 861 (4.78, 8.32, 117.31 ppm):
1 chemical-shift based assignment, quality = 0.344, support = 0.236, residual support = 0.236:
HA GLN 49 - HN GLN 56 100.000% *100.0000% (0.34 0.24 0.24) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 862 (2.70, 8.32, 117.31 ppm):
3 chemical-shift based assignments, quality = 0.793, support = 2.46, residual support = 9.38:
HB3 PHE 51 - HN GLN 56 33.333% * 66.9968% (0.77 3.23 13.89) = 66.997% kept
HB2 ASP- 93 - HN GLN 56 33.333% * 25.3798% (0.91 1.02 0.28) = 25.380% kept
HB2 ASP- 44 - HN GLN 56 33.333% * 7.6235% (0.63 0.45 0.02) = 7.623% kept
Peak 865 (5.14, 8.32, 117.31 ppm):
4 chemical-shift based assignments, quality = 0.897, support = 3.82, residual support = 13.4:
HA PHE 51 - HN GLN 56 25.000% * 96.8186% (0.92 3.94 13.89) = 96.819% kept
HA THR 11 - HN GLN 56 25.000% * 2.1998% (0.41 0.20 0.02) = 2.200% kept
HA MET 46 - HN GLN 56 25.000% * 0.6835% (0.18 0.14 0.02) = 0.683%
HA LEU 7 - HN GLN 56 25.000% * 0.2981% (0.56 0.02 0.02) = 0.298%
Peak 866 (6.71, 8.32, 117.31 ppm):
2 chemical-shift based assignments, quality = 0.78, support = 3.68, residual support = 12.6:
QD PHE 51 - HN GLN 56 50.000% * 90.6604% (0.77 4.02 13.89) = 90.660% kept
QD TYR 5 - HN GLN 56 50.000% * 9.3396% (0.91 0.35 0.02) = 9.340% kept
Peak 867 (7.60, 8.32, 117.31 ppm):
4 chemical-shift based assignments, quality = 0.902, support = 2.38, residual support = 60.8:
T HN ASP- 75 - HN GLN 56 25.000% * 67.2232% (0.92 10.00 1.05 1.26) = 67.223% kept
HE21 GLN 56 - HN GLN 56 25.000% * 32.2184% (0.88 1.00 5.21 186.01) = 32.218% kept
T HD21 ASN 88 - HN GLN 56 25.000% * 0.4372% (0.31 10.00 0.02 0.02) = 0.437%
HN TYR 77 - HN GLN 56 25.000% * 0.1212% (0.87 1.00 0.02 0.29) = 0.121%
Peak 868 (3.83, 8.32, 117.31 ppm):
5 chemical-shift based assignments, quality = 0.841, support = 1.19, residual support = 1.55:
HA1 GLY 64 - HN GLN 56 20.000% * 94.8446% (0.85 1.26 1.63) = 94.845% kept
QB SER 113 - HN GLN 56 20.000% * 1.6004% (0.90 0.02 0.02) = 1.600% kept
QB SER 103 - HN GLN 56 20.000% * 1.2478% (0.70 0.02 0.02) = 1.248% kept
HA LEU 31 - HN GLN 56 20.000% * 1.1856% (0.67 0.02 0.02) = 1.186% kept
HD2 PRO 17 - HN GLN 56 20.000% * 1.1216% (0.63 0.02 0.02) = 1.122% kept
Peak 870 (2.62, 7.60, 117.07 ppm):
10 chemical-shift based assignments, quality = 0.463, support = 4.93, residual support = 27.4:
O HB3 ASP- 75 - HN ASP- 75 10.000% * 70.3235% (0.39 10.0 6.04 35.65) = 70.324% kept
HB3 ASP- 6 - HN ASP- 75 10.000% * 19.5592% (0.65 1.0 3.33 11.92) = 19.559% kept
HB3 ASP- 70 - HN ASP- 75 10.000% * 2.5101% (0.72 1.0 0.38 0.02) = 2.510% kept
QB MET 102 - HN ASP- 75 10.000% * 2.4115% (0.69 1.0 0.39 0.02) = 2.412% kept
HE3 LYS+ 32 - HN ASP- 75 10.000% * 2.3741% (0.65 1.0 0.40 0.02) = 2.374% kept
QB ASN 29 - HN ASP- 75 10.000% * 1.8326% (0.72 1.0 0.28 0.02) = 1.833% kept
HB3 HIS 80 - HN ASP- 75 10.000% * 0.8076% (0.24 1.0 0.38 0.11) = 0.808%
QE LYS+ 99 - HN ASP- 75 10.000% * 0.1242% (0.69 1.0 0.02 0.02) = 0.124%
HB3 ASP- 93 - HN ASP- 75 10.000% * 0.0339% (0.19 1.0 0.02 0.02) = 0.034%
QB ASP- 105 - HN ASP- 75 10.000% * 0.0232% (0.13 1.0 0.02 0.02) = 0.023%
Peak 871 (1.40, 7.60, 117.07 ppm):
9 chemical-shift based assignments, quality = 0.907, support = 7.01, residual support = 59.5:
HB2 ARG+ 74 - HN ASP- 75 11.111% * 89.1693% (0.94 7.80 66.78) = 89.169% kept
HB3 LYS+ 58 - HN ASP- 75 11.111% * 6.2410% (0.85 0.60 0.02) = 6.241% kept
QG LYS+ 119 - HN ASP- 75 11.111% * 2.9599% (0.65 0.37 0.02) = 2.960% kept
QG2 THR 10 - HN ASP- 75 11.111% * 0.7959% (0.18 0.36 0.02) = 0.796%
HG2 LYS+ 58 - HN ASP- 75 11.111% * 0.4793% (0.24 0.17 0.02) = 0.479%
QB ALA 65 - HN ASP- 75 11.111% * 0.1762% (0.72 0.02 0.02) = 0.176%
HG3 LYS+ 66 - HN ASP- 75 11.111% * 0.0865% (0.35 0.02 0.13) = 0.087%
HG LEU 28 - HN ASP- 75 11.111% * 0.0513% (0.21 0.02 0.02) = 0.051%
QB ALA 13 - HN ASP- 75 11.111% * 0.0404% (0.17 0.02 0.02) = 0.040%
Peak 872 (3.34, 7.60, 117.07 ppm):
3 chemical-shift based assignments, quality = 0.851, support = 7.16, residual support = 64.7:
O HA ARG+ 74 - HN ASP- 75 33.333% * 83.9854% (0.94 10.0 7.38 66.78) = 83.985% kept
HD2 ARG+ 74 - HN ASP- 75 33.333% * 12.5363% (0.39 1.0 7.20 66.78) = 12.536% kept
QB TYR 77 - HN ASP- 75 33.333% * 3.4783% (0.46 1.0 1.69 6.15) = 3.478% kept
Peak 873 (0.37, 7.60, 117.07 ppm):
1 chemical-shift based assignment, quality = 0.937, support = 6.99, residual support = 66.8:
HB3 ARG+ 74 - HN ASP- 75 100.000% *100.0000% (0.94 6.99 66.78) = 100.000% kept
Peak 874 (7.59, 7.60, 117.07 ppm):
1 diagonal assignment:
HN ASP- 75 - HN ASP- 75 (0.87) kept
Peak 875 (6.71, 7.60, 117.07 ppm):
2 chemical-shift based assignments, quality = 0.86, support = 7.29, residual support = 30.5:
QD TYR 5 - HN ASP- 75 50.000% * 76.8994% (0.91 8.47 38.33) = 76.899% kept
QD PHE 51 - HN ASP- 75 50.000% * 23.1006% (0.69 3.38 4.41) = 23.101% kept
Peak 876 (6.44, 7.60, 117.07 ppm):
1 chemical-shift based assignment, quality = 0.872, support = 5.38, residual support = 38.3:
QE TYR 5 - HN ASP- 75 100.000% *100.0000% (0.87 5.38 38.33) = 100.000% kept
Peak 877 (4.33, 7.60, 117.07 ppm):
9 chemical-shift based assignments, quality = 0.903, support = 5.16, residual support = 34.4:
O HA ASP- 75 - HN ASP- 75 11.111% * 96.5693% (0.91 10.0 5.32 35.65) = 96.569% kept
HA ASP- 55 - HN ASP- 75 11.111% * 3.0047% (0.76 1.0 0.75 0.02) = 3.005% kept
HA LYS+ 69 - HN ASP- 75 11.111% * 0.0897% (0.85 1.0 0.02 0.02) = 0.090%
HA SER 95 - HN ASP- 75 11.111% * 0.0836% (0.79 1.0 0.02 0.02) = 0.084%
HA LYS+ 66 - HN ASP- 75 11.111% * 0.0836% (0.79 1.0 0.02 0.13) = 0.084%
HA ASN 29 - HN ASP- 75 11.111% * 0.0765% (0.72 1.0 0.02 0.02) = 0.076%
HA VAL 82 - HN ASP- 75 11.111% * 0.0376% (0.35 1.0 0.02 0.02) = 0.038%
HA ALA 65 - HN ASP- 75 11.111% * 0.0376% (0.35 1.0 0.02 0.02) = 0.038%
HB2 SER 67 - HN ASP- 75 11.111% * 0.0175% (0.17 1.0 0.02 0.28) = 0.018%
Peak 878 (2.91, 7.60, 117.07 ppm):
8 chemical-shift based assignments, quality = 0.913, support = 6.92, residual support = 65.8:
HD3 ARG+ 74 - HN ASP- 75 12.500% * 98.5251% (0.93 7.03 66.78) = 98.525% kept
HB2 ASP- 54 - HN ASP- 75 12.500% * 0.2706% (0.89 0.02 0.02) = 0.271%
HE3 LYS+ 33 - HN ASP- 75 12.500% * 0.2641% (0.87 0.02 0.02) = 0.264%
HB2 ASP- 70 - HN ASP- 75 12.500% * 0.2290% (0.76 0.02 0.02) = 0.229%
HB2 ASP- 63 - HN ASP- 75 12.500% * 0.2290% (0.76 0.02 0.02) = 0.229%
HB2 ASP- 30 - HN ASP- 75 12.500% * 0.2290% (0.76 0.02 0.02) = 0.229%
HB3 PHE 16 - HN ASP- 75 12.500% * 0.1965% (0.65 0.02 0.02) = 0.196%
HB3 TYR 100 - HN ASP- 75 12.500% * 0.0566% (0.19 0.02 0.02) = 0.057%
Peak 879 (9.24, 7.60, 117.07 ppm):
3 chemical-shift based assignments, quality = 0.838, support = 5.27, residual support = 17.2:
T HN ASP- 6 - HN ASP- 75 33.333% * 51.0420% (0.87 10.00 5.19 11.92) = 51.042% kept
T HN GLY 76 - HN ASP- 75 33.333% * 47.9628% (0.82 10.00 5.46 23.12) = 47.963% kept
HN HIS 80 - HN ASP- 75 33.333% * 0.9952% (0.94 1.00 0.36 0.11) = 0.995%
Peak 880 (1.16, 7.60, 117.07 ppm):
7 chemical-shift based assignments, quality = 0.917, support = 6.16, residual support = 58.7:
HG2 ARG+ 74 - HN ASP- 75 14.286% * 87.9389% (0.94 6.94 66.78) = 87.939% kept
HB3 LEU 57 - HN ASP- 75 14.286% * 6.4685% (0.89 0.54 0.02) = 6.469% kept
QG2 THR 10 - HN ASP- 75 14.286% * 3.6252% (0.74 0.36 0.02) = 3.625% kept
HG13 ILE 48 - HN ASP- 75 14.286% * 1.4951% (0.24 0.47 0.18) = 1.495% kept
QG2 THR 111 - HN ASP- 75 14.286% * 0.2540% (0.94 0.02 0.02) = 0.254%
QG LYS+ 118 - HN ASP- 75 14.286% * 0.1139% (0.42 0.02 0.02) = 0.114%
QG2 THR 42 - HN ASP- 75 14.286% * 0.1044% (0.39 0.02 0.02) = 0.104%
Peak 881 (0.76, 7.60, 117.07 ppm):
4 chemical-shift based assignments, quality = 0.679, support = 0.351, residual support = 0.0852:
QG2 ILE 48 - HN ASP- 75 25.000% * 41.1885% (0.61 0.45 0.18) = 41.188% kept
QD1 LEU 61 - HN ASP- 75 25.000% * 33.4921% (0.94 0.24 0.02) = 33.492% kept
QG2 THR 10 - HN ASP- 75 25.000% * 23.7161% (0.43 0.36 0.02) = 23.716% kept
QD2 LEU 35 - HN ASP- 75 25.000% * 1.6034% (0.53 0.02 0.02) = 1.603% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 882 (4.90, 7.60, 117.07 ppm):
2 chemical-shift based assignments, quality = 0.942, support = 3.56, residual support = 3.55:
HA GLU- 60 - HN ASP- 75 50.000% * 99.9132% (0.94 3.56 3.56) = 99.913% kept
HA ASP- 83 - HN ASP- 75 50.000% * 0.0868% (0.15 0.02 0.02) = 0.087%
Peak 883 (0.95, 7.60, 117.07 ppm):
5 chemical-shift based assignments, quality = 0.934, support = 6.19, residual support = 59.3:
HG3 ARG+ 74 - HN ASP- 75 20.000% * 88.7946% (0.94 6.91 66.78) = 88.795% kept
HG LEU 57 - HN ASP- 75 20.000% * 6.5786% (0.94 0.51 0.02) = 6.579% kept
QG2 THR 10 - HN ASP- 75 20.000% * 4.4747% (0.90 0.36 0.02) = 4.475% kept
QD1 LEU 37 - HN ASP- 75 20.000% * 0.0800% (0.29 0.02 0.02) = 0.080%
QG2 VAL 43 - HN ASP- 75 20.000% * 0.0721% (0.26 0.02 0.02) = 0.072%
Peak 884 (5.40, 7.60, 117.07 ppm):
2 chemical-shift based assignments, quality = 0.911, support = 4.52, residual support = 34.5:
HA TYR 5 - HN ASP- 75 50.000% * 89.9447% (0.94 4.95 38.33) = 89.945% kept
HA LYS+ 21 - HN ASP- 75 50.000% * 10.0553% (0.69 0.75 0.22) = 10.055% kept
Peak 885 (4.78, 8.29, 117.00 ppm):
1 chemical-shift based assignment, quality = 0.145, support = 0.02, residual support = 0.02:
HA GLN 49 - HN SER 103 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 886 (8.30, 8.29, 117.00 ppm):
1 diagonal assignment:
HN SER 103 - HN SER 103 (0.68) kept
Peak 887 (3.84, 8.29, 117.00 ppm):
8 chemical-shift based assignments, quality = 0.934, support = 1.58, residual support = 4.3:
O QB SER 103 - HN SER 103 12.500% * 99.5280% (0.94 10.0 1.59 4.32) = 99.528% kept
HD2 PRO 17 - HN SER 103 12.500% * 0.1233% (0.92 1.0 0.02 0.02) = 0.123%
HA1 GLY 64 - HN SER 103 12.500% * 0.1214% (0.91 1.0 0.02 0.02) = 0.121%
QB SER 113 - HN SER 103 12.500% * 0.0864% (0.65 1.0 0.02 0.02) = 0.086%
HA LEU 31 - HN SER 103 12.500% * 0.0429% (0.32 1.0 0.02 0.02) = 0.043%
QB SER 95 - HN SER 103 12.500% * 0.0350% (0.26 1.0 0.02 0.02) = 0.035%
HB THR 41 - HN SER 103 12.500% * 0.0350% (0.26 1.0 0.02 0.02) = 0.035%
HA VAL 39 - HN SER 103 12.500% * 0.0280% (0.21 1.0 0.02 0.02) = 0.028%
Peak 888 (4.43, 8.29, 117.00 ppm):
8 chemical-shift based assignments, quality = 0.679, support = 1.24, residual support = 3.58:
O HA SER 103 - HN SER 103 12.500% * 80.9845% (0.79 10.0 1.31 4.32) = 80.984% kept
O HA MET 102 - HN SER 103 12.500% * 18.5033% (0.23 10.0 1.00 0.40) = 18.503% kept
HA TYR 107 - HN SER 103 12.500% * 0.1287% (0.82 1.0 0.02 0.02) = 0.129%
HA TYR 77 - HN SER 103 12.500% * 0.1134% (0.72 1.0 0.02 0.02) = 0.113%
HA SER 113 - HN SER 103 12.500% * 0.1078% (0.68 1.0 0.02 0.02) = 0.108%
HB THR 42 - HN SER 103 12.500% * 0.0840% (0.53 1.0 0.02 0.02) = 0.084%
HA1 GLY 59 - HN SER 103 12.500% * 0.0413% (0.26 1.0 0.02 0.02) = 0.041%
HA GLN 56 - HN SER 103 12.500% * 0.0370% (0.23 1.0 0.02 0.02) = 0.037%
Peak 889 (4.63, 8.90, 116.98 ppm):
7 chemical-shift based assignments, quality = 0.524, support = 5.51, residual support = 43.0:
O HA THR 42 - HN VAL 43 14.286% * 98.2538% (0.53 10.0 5.60 43.73) = 98.254% kept
HA ASP- 15 - HN VAL 43 14.286% * 1.5674% (0.45 1.0 0.38 0.02) = 1.567% kept
HA PRO 17 - HN VAL 43 14.286% * 0.0672% (0.36 1.0 0.02 0.17) = 0.067%
HA TRP 117 - HN VAL 43 14.286% * 0.0546% (0.29 1.0 0.02 0.02) = 0.055%
HA ARG+ 47 - HN VAL 43 14.286% * 0.0289% (0.15 1.0 0.02 0.02) = 0.029%
HA SER 67 - HN VAL 43 14.286% * 0.0141% (0.08 1.0 0.02 0.02) = 0.014%
HA LEU 61 - HN VAL 43 14.286% * 0.0141% (0.08 1.0 0.02 0.11) = 0.014%
Peak 890 (8.89, 8.90, 116.98 ppm):
1 diagonal assignment:
HN VAL 43 - HN VAL 43 (0.42) kept
Peak 891 (0.99, 8.90, 116.98 ppm):
6 chemical-shift based assignments, quality = 0.413, support = 4.93, residual support = 48.2:
QG2 VAL 43 - HN VAL 43 16.667% * 34.0569% (0.36 7.30 81.12) = 34.057% kept
QG1 VAL 43 - HN VAL 43 16.667% * 23.5893% (0.31 5.77 81.12) = 23.589% kept
QG2 THR 41 - HN VAL 43 16.667% * 21.8823% (0.55 3.09 4.67) = 21.882% kept
QG2 THR 10 - HN VAL 43 16.667% * 15.1809% (0.55 2.13 1.48) = 15.181% kept
QG1 VAL 38 - HN VAL 43 16.667% * 5.2504% (0.25 1.62 3.97) = 5.250% kept
QG2 THR 106 - HN VAL 43 16.667% * 0.0401% (0.15 0.02 0.02) = 0.040%
Peak 892 (3.70, 8.90, 116.98 ppm):
2 chemical-shift based assignments, quality = 0.445, support = 5.77, residual support = 81.1:
O HA VAL 43 - HN VAL 43 50.000% * 99.9243% (0.45 10.0 5.77 81.12) = 99.924% kept
HA2 GLY 59 - HN VAL 43 50.000% * 0.0757% (0.34 1.0 0.02 0.02) = 0.076%
Peak 893 (4.42, 8.90, 116.98 ppm):
8 chemical-shift based assignments, quality = 0.417, support = 6.02, residual support = 42.9:
HB THR 42 - HN VAL 43 12.500% * 98.1564% (0.42 6.13 43.73) = 98.156% kept
HA TYR 107 - HN VAL 43 12.500% * 0.4104% (0.55 0.02 0.02) = 0.410%
HA SER 103 - HN VAL 43 12.500% * 0.4041% (0.54 0.02 0.02) = 0.404%
HA SER 113 - HN VAL 43 12.500% * 0.3755% (0.50 0.02 0.02) = 0.376%
HA TYR 77 - HN VAL 43 12.500% * 0.2371% (0.31 0.02 0.02) = 0.237%
HA1 GLY 59 - HN VAL 43 12.500% * 0.1877% (0.25 0.02 0.02) = 0.188%
HA GLN 56 - HN VAL 43 12.500% * 0.1721% (0.23 0.02 0.02) = 0.172%
HA MET 102 - HN VAL 43 12.500% * 0.0567% (0.08 0.02 0.02) = 0.057%
Peak 894 (2.09, 8.90, 116.98 ppm):
7 chemical-shift based assignments, quality = 0.33, support = 5.63, residual support = 78.9:
O HB VAL 43 - HN VAL 43 14.286% * 97.2032% (0.34 10.0 5.77 81.12) = 97.203% kept
HB2 LYS+ 34 - HN VAL 43 14.286% * 1.5614% (0.11 1.0 0.98 5.00) = 1.561% kept
HB VAL 38 - HN VAL 43 14.286% * 0.8610% (0.11 1.0 0.54 3.97) = 0.861%
HG3 GLN 56 - HN VAL 43 14.286% * 0.1599% (0.55 1.0 0.02 0.02) = 0.160%
HB2 LEU 28 - HN VAL 43 14.286% * 0.1547% (0.54 1.0 0.02 0.02) = 0.155%
HB2 LEU 31 - HN VAL 43 14.286% * 0.0317% (0.11 1.0 0.02 0.02) = 0.032%
HB2 GLN 56 - HN VAL 43 14.286% * 0.0281% (0.10 1.0 0.02 0.02) = 0.028%
Peak 895 (8.03, 8.90, 116.98 ppm):
5 chemical-shift based assignments, quality = 0.491, support = 9.43, residual support = 60.9:
T HN ASP- 44 - HN VAL 43 20.000% * 96.0235% (0.50 10.00 9.77 63.42) = 96.024% kept
HN LYS+ 92 - HN VAL 43 20.000% * 3.8830% (0.31 1.00 1.28 0.10) = 3.883% kept
HN LYS+ 109 - HN VAL 43 20.000% * 0.0480% (0.25 1.00 0.02 0.02) = 0.048%
HN ALA 24 - HN VAL 43 20.000% * 0.0267% (0.14 1.00 0.02 0.02) = 0.027%
HN VAL 114 - HN VAL 43 20.000% * 0.0188% (0.10 1.00 0.02 0.02) = 0.019%
Peak 896 (1.19, 8.90, 116.98 ppm):
5 chemical-shift based assignments, quality = 0.421, support = 4.33, residual support = 29.5:
QG2 THR 42 - HN VAL 43 20.000% * 66.7331% (0.42 5.70 43.73) = 66.733% kept
QG2 THR 10 - HN VAL 43 20.000% * 22.8090% (0.39 2.13 1.48) = 22.809% kept
HG13 ILE 48 - HN VAL 43 20.000% * 6.1829% (0.51 0.44 0.02) = 6.183% kept
QG LYS+ 118 - HN VAL 43 20.000% * 4.2068% (0.40 0.38 0.02) = 4.207% kept
HB3 LEU 57 - HN VAL 43 20.000% * 0.0683% (0.12 0.02 0.02) = 0.068%
Peak 897 (7.74, 8.90, 116.98 ppm):
1 chemical-shift based assignment, quality = 0.445, support = 2.56, residual support = 5.0:
HN LYS+ 34 - HN VAL 43 100.000% *100.0000% (0.45 2.56 5.00) = 100.000% kept
Peak 898 (2.76, 8.90, 116.98 ppm):
4 chemical-shift based assignments, quality = 0.533, support = 3.68, residual support = 11.5:
HG2 GLU- 36 - HN VAL 43 25.000% * 92.5291% (0.55 3.96 12.44) = 92.529% kept
HB2 TYR 5 - HN VAL 43 25.000% * 3.7611% (0.25 0.36 0.02) = 3.761% kept
HB2 ASP- 6 - HN VAL 43 25.000% * 3.4445% (0.29 0.28 0.02) = 3.445% kept
QB ASN 88 - HN VAL 43 25.000% * 0.2653% (0.31 0.02 0.02) = 0.265%
Peak 899 (2.21, 8.90, 116.98 ppm):
13 chemical-shift based assignments, quality = 0.456, support = 2.85, residual support = 10.5:
HG3 GLU- 36 - HN VAL 43 7.692% * 63.8905% (0.53 3.81 12.44) = 63.890% kept
HG2 PRO 23 - HN VAL 43 7.692% * 13.2596% (0.51 0.81 0.51) = 13.260% kept
HG2 MET 46 - HN VAL 43 7.692% * 9.2488% (0.11 2.64 26.33) = 9.249% kept
HG2 GLN 49 - HN VAL 43 7.692% * 7.9656% (0.40 0.62 0.02) = 7.966% kept
HG2 GLU- 3 - HN VAL 43 7.692% * 2.3103% (0.25 0.29 0.28) = 2.310% kept
HG3 GLU- 19 - HN VAL 43 7.692% * 2.0913% (0.15 0.42 0.02) = 2.091% kept
QG GLU- 89 - HN VAL 43 7.692% * 0.6239% (0.21 0.09 0.02) = 0.624%
HG LEU 68 - HN VAL 43 7.692% * 0.1330% (0.21 0.02 0.02) = 0.133%
HB2 MET 26 - HN VAL 43 7.692% * 0.1330% (0.21 0.02 0.02) = 0.133%
QG GLU- 94 - HN VAL 43 7.692% * 0.1208% (0.19 0.02 0.02) = 0.121%
HB2 LEU 68 - HN VAL 43 7.692% * 0.0985% (0.15 0.02 0.02) = 0.099%
QG GLU- 101 - HN VAL 43 7.692% * 0.0701% (0.11 0.02 0.02) = 0.070%
QG GLU- 98 - HN VAL 43 7.692% * 0.0547% (0.09 0.02 0.02) = 0.055%
Peak 900 (1.78, 8.90, 116.98 ppm):
7 chemical-shift based assignments, quality = 0.501, support = 1.14, residual support = 0.543:
HD2 LYS+ 20 - HN VAL 43 14.286% * 44.3639% (0.55 1.75 1.04) = 44.364% kept
HB2 LEU 61 - HN VAL 43 14.286% * 17.6069% (0.55 0.70 0.11) = 17.607% kept
QB GLU- 3 - HN VAL 43 14.286% * 17.1461% (0.45 0.84 0.28) = 17.146% kept
HB3 LYS+ 66 - HN VAL 43 14.286% * 13.0640% (0.55 0.52 0.11) = 13.064% kept
QB ARG+ 78 - HN VAL 43 14.286% * 3.6249% (0.15 0.51 0.02) = 3.625% kept
QD1 LEU 71 - HN VAL 43 14.286% * 2.3608% (0.19 0.27 0.02) = 2.361% kept
QB LYS+ 109 - HN VAL 43 14.286% * 1.8335% (0.17 0.23 0.02) = 1.833% kept
Peak 901 (3.91, 8.90, 116.98 ppm):
8 chemical-shift based assignments, quality = 0.3, support = 1.63, residual support = 4.03:
HA LYS+ 33 - HN VAL 43 12.500% * 36.8286% (0.31 1.86 0.88) = 36.829% kept
HA VAL 38 - HN VAL 43 12.500% * 24.6379% (0.36 1.09 3.97) = 24.638% kept
HD3 PRO 23 - HN VAL 43 12.500% * 21.8942% (0.38 0.91 0.51) = 21.894% kept
HB3 SER 45 - HN VAL 43 12.500% * 15.0750% (0.08 3.18 17.37) = 15.075% kept
HB3 SER 27 - HN VAL 43 12.500% * 0.6985% (0.55 0.02 0.02) = 0.698%
HA2 GLY 76 - HN VAL 43 12.500% * 0.5083% (0.40 0.02 0.02) = 0.508%
QA GLY 86 - HN VAL 43 12.500% * 0.2627% (0.21 0.02 0.02) = 0.263%
HA LEU 68 - HN VAL 43 12.500% * 0.0947% (0.08 0.02 0.02) = 0.095%
Peak 904 (0.97, 8.03, 116.98 ppm):
7 chemical-shift based assignments, quality = 0.546, support = 5.87, residual support = 43.2:
QG2 VAL 43 - HN ASP- 44 14.286% * 58.0192% (0.61 7.76 63.42) = 58.019% kept
QG2 THR 41 - HN ASP- 44 14.286% * 19.3077% (0.54 2.92 1.65) = 19.308% kept
QG2 THR 10 - HN ASP- 44 14.286% * 12.8929% (0.61 1.72 1.18) = 12.893% kept
QG1 VAL 43 - HN ASP- 44 14.286% * 9.3692% (0.12 6.21 63.42) = 9.369% kept
QG1 VAL 38 - HN ASP- 44 14.286% * 0.3607% (0.08 0.35 0.60) = 0.361%
HG LEU 57 - HN ASP- 44 14.286% * 0.0267% (0.11 0.02 0.02) = 0.027%
HG3 ARG+ 74 - HN ASP- 44 14.286% * 0.0235% (0.10 0.02 0.02) = 0.024%
Peak 905 (4.45, 8.03, 116.98 ppm):
4 chemical-shift based assignments, quality = 0.231, support = 5.58, residual support = 40.4:
O HA ASP- 44 - HN ASP- 44 25.000% * 99.5016% (0.23 10.0 5.60 40.59) = 99.502% kept
HA MET 102 - HN ASP- 44 25.000% * 0.2599% (0.61 1.0 0.02 0.02) = 0.260%
HA TYR 77 - HN ASP- 44 25.000% * 0.2026% (0.47 1.0 0.02 1.32) = 0.203%
HA TYR 107 - HN ASP- 44 25.000% * 0.0359% (0.08 1.0 0.02 0.02) = 0.036%
Peak 906 (8.89, 8.03, 116.98 ppm):
2 chemical-shift based assignments, quality = 0.47, support = 9.71, residual support = 63.0:
T HN VAL 43 - HN ASP- 44 50.000% * 99.3803% (0.47 10.00 9.77 63.42) = 99.380% kept
HN LEU 7 - HN ASP- 44 50.000% * 0.6197% (0.14 1.00 0.43 0.02) = 0.620%
Peak 907 (3.70, 8.03, 116.98 ppm):
2 chemical-shift based assignments, quality = 0.515, support = 6.84, residual support = 62.3:
O HA VAL 43 - HN ASP- 44 50.000% * 98.2633% (0.52 10.0 6.95 63.42) = 98.263% kept
HA2 GLY 59 - HN ASP- 44 50.000% * 1.7367% (0.40 1.0 0.46 0.02) = 1.737% kept
Peak 908 (2.56, 8.03, 116.98 ppm):
4 chemical-shift based assignments, quality = 0.551, support = 5.52, residual support = 39.6:
O HB3 ASP- 44 - HN ASP- 44 25.000% * 97.5777% (0.56 10.0 5.65 40.59) = 97.578% kept
HB2 ASP- 90 - HN ASP- 44 25.000% * 1.2528% (0.35 1.0 0.41 0.48) = 1.253% kept
QG MET 18 - HN ASP- 44 25.000% * 1.1480% (0.38 1.0 0.35 0.02) = 1.148% kept
HB3 TYR 5 - HN ASP- 44 25.000% * 0.0215% (0.12 1.0 0.02 0.02) = 0.022%
Peak 909 (2.71, 8.03, 116.98 ppm):
3 chemical-shift based assignments, quality = 0.397, support = 4.99, residual support = 40.3:
O HB2 ASP- 44 - HN ASP- 44 33.333% * 99.2320% (0.40 10.0 5.03 40.59) = 99.232% kept
HB2 ASP- 93 - HN ASP- 44 33.333% * 0.6349% (0.61 1.0 0.08 0.22) = 0.635%
HB3 PHE 51 - HN ASP- 44 33.333% * 0.1331% (0.54 1.0 0.02 0.02) = 0.133%
Peak 910 (2.08, 8.03, 116.98 ppm):
6 chemical-shift based assignments, quality = 0.529, support = 5.45, residual support = 57.9:
HB VAL 43 - HN ASP- 44 16.667% * 91.2681% (0.56 5.88 63.42) = 91.268% kept
HB VAL 38 - HN ASP- 44 16.667% * 7.8942% (0.28 1.02 0.60) = 7.894% kept
HG3 GLN 56 - HN ASP- 44 16.667% * 0.2891% (0.52 0.02 0.02) = 0.289%
HB2 LEU 28 - HN ASP- 44 16.667% * 0.2513% (0.45 0.02 0.02) = 0.251%
HB2 LEU 31 - HN ASP- 44 16.667% * 0.1551% (0.28 0.02 0.02) = 0.155%
HB2 GLN 56 - HN ASP- 44 16.667% * 0.1423% (0.25 0.02 0.02) = 0.142%
Peak 911 (8.02, 8.03, 116.98 ppm):
1 diagonal assignment:
HN ASP- 44 - HN ASP- 44 (0.52) kept
Peak 912 (7.78, 8.03, 116.98 ppm):
3 chemical-shift based assignments, quality = 0.578, support = 6.44, residual support = 20.9:
T HN GLU- 36 - HN ASP- 44 33.333% * 48.9928% (0.61 10.00 3.97 5.31) = 48.993% kept
T HN SER 45 - HN ASP- 44 33.333% * 46.1396% (0.57 10.00 9.39 39.66) = 46.140% kept
HN LEU 37 - HN ASP- 44 33.333% * 4.8676% (0.35 1.00 3.44 0.28) = 4.868% kept
Peak 913 (1.19, 8.03, 116.98 ppm):
7 chemical-shift based assignments, quality = 0.553, support = 3.97, residual support = 7.57:
QG2 THR 42 - HN ASP- 44 14.286% * 68.0098% (0.57 5.20 10.79) = 68.010% kept
QG2 THR 10 - HN ASP- 44 14.286% * 17.4422% (0.44 1.72 1.18) = 17.442% kept
HG13 ILE 48 - HN ASP- 44 14.286% * 14.0679% (0.62 0.99 0.18) = 14.068% kept
QG LYS+ 118 - HN ASP- 44 14.286% * 0.2543% (0.56 0.02 0.02) = 0.254%
HB3 LEU 57 - HN ASP- 44 14.286% * 0.1064% (0.23 0.02 0.02) = 0.106%
QG2 THR 111 - HN ASP- 44 14.286% * 0.0631% (0.14 0.02 0.02) = 0.063%
HG2 ARG+ 74 - HN ASP- 44 14.286% * 0.0561% (0.12 0.02 0.02) = 0.056%
Peak 914 (7.24, 8.03, 116.98 ppm):
3 chemical-shift based assignments, quality = 0.564, support = 7.62, residual support = 26.3:
HN MET 46 - HN ASP- 44 33.333% * 98.4004% (0.57 7.73 26.72) = 98.400% kept
QD PHE 16 - HN ASP- 44 33.333% * 1.4250% (0.12 0.52 0.13) = 1.425% kept
HN ASP- 63 - HN ASP- 44 33.333% * 0.1746% (0.10 0.08 0.02) = 0.175%
Peak 915 (4.63, 8.03, 116.98 ppm):
7 chemical-shift based assignments, quality = 0.535, support = 3.57, residual support = 8.58:
HA THR 42 - HN ASP- 44 14.286% * 79.4427% (0.57 4.34 10.79) = 79.443% kept
HA ASP- 15 - HN ASP- 44 14.286% * 11.8691% (0.52 0.72 0.02) = 11.869% kept
HA ARG+ 47 - HN ASP- 44 14.286% * 4.4871% (0.19 0.73 0.02) = 4.487% kept
HA PRO 17 - HN ASP- 44 14.286% * 2.2546% (0.43 0.17 0.02) = 2.255% kept
HA LEU 61 - HN ASP- 44 14.286% * 1.0435% (0.10 0.34 0.13) = 1.044% kept
HA TRP 117 - HN ASP- 44 14.286% * 0.8417% (0.30 0.09 0.02) = 0.842%
HA SER 67 - HN ASP- 44 14.286% * 0.0612% (0.10 0.02 0.02) = 0.061%
Peak 916 (3.88, 8.03, 116.98 ppm):
10 chemical-shift based assignments, quality = 0.524, support = 3.71, residual support = 22.5:
HB3 SER 45 - HN ASP- 44 10.000% * 55.9963% (0.59 5.26 39.66) = 55.996% kept
HA VAL 38 - HN ASP- 44 10.000% * 20.8770% (0.47 2.43 0.60) = 20.877% kept
HA LYS+ 33 - HN ASP- 44 10.000% * 10.8529% (0.52 1.15 0.17) = 10.853% kept
HB THR 41 - HN ASP- 44 10.000% * 8.7338% (0.33 1.47 1.65) = 8.734% kept
HA VAL 39 - HN ASP- 44 10.000% * 1.9456% (0.38 0.28 0.02) = 1.946% kept
HB3 SER 67 - HN ASP- 44 10.000% * 1.0325% (0.54 0.11 0.02) = 1.033% kept
HA LEU 68 - HN ASP- 44 10.000% * 0.2130% (0.59 0.02 0.02) = 0.213%
HA1 GLY 108 - HN ASP- 44 10.000% * 0.1803% (0.50 0.02 0.02) = 0.180%
QB SER 95 - HN ASP- 44 10.000% * 0.1184% (0.33 0.02 0.02) = 0.118%
HB3 SER 27 - HN ASP- 44 10.000% * 0.0501% (0.14 0.02 0.02) = 0.050%
Peak 917 (0.82, 8.03, 116.98 ppm):
10 chemical-shift based assignments, quality = 0.319, support = 1.49, residual support = 0.962:
QG2 THR 10 - HN ASP- 44 10.000% * 38.7758% (0.40 1.72 1.18) = 38.776% kept
QG2 VAL 84 - HN ASP- 44 10.000% * 27.0494% (0.25 1.87 1.23) = 27.049% kept
QG1 VAL 84 - HN ASP- 44 10.000% * 12.6505% (0.11 2.05 1.23) = 12.651% kept
QD2 LEU 61 - HN ASP- 44 10.000% * 9.7047% (0.60 0.29 0.13) = 9.705% kept
HG LEU 71 - HN ASP- 44 10.000% * 3.6315% (0.38 0.17 0.02) = 3.632% kept
QD2 LEU 7 - HN ASP- 44 10.000% * 3.5196% (0.15 0.40 0.02) = 3.520% kept
QG2 VAL 39 - HN ASP- 44 10.000% * 2.2317% (0.14 0.28 0.02) = 2.232% kept
QG2 ILE 9 - HN ASP- 44 10.000% * 1.9042% (0.12 0.27 0.02) = 1.904% kept
QG2 ILE 79 - HN ASP- 44 10.000% * 0.3154% (0.28 0.02 0.02) = 0.315%
QD2 LEU 28 - HN ASP- 44 10.000% * 0.2171% (0.19 0.02 0.02) = 0.217%
Peak 918 (2.22, 8.03, 116.98 ppm):
5 chemical-shift based assignments, quality = 0.385, support = 2.67, residual support = 14.9:
HG2 MET 46 - HN ASP- 44 20.000% * 48.3969% (0.43 2.80 26.72) = 48.397% kept
HG3 GLU- 36 - HN ASP- 44 20.000% * 37.6793% (0.28 3.34 5.31) = 37.679% kept
HG2 PRO 23 - HN ASP- 44 20.000% * 10.9765% (0.54 0.50 0.02) = 10.976% kept
HG2 GLN 49 - HN ASP- 44 20.000% * 2.5111% (0.61 0.10 0.02) = 2.511% kept
QG GLU- 94 - HN ASP- 44 20.000% * 0.4361% (0.54 0.02 0.10) = 0.436%
Peak 919 (3.08, 8.50, 116.80 ppm):
5 chemical-shift based assignments, quality = 0.869, support = 5.71, residual support = 124.7:
O HB2 ASN 12 - HN ASN 12 20.000% * 97.9661% (0.87 10.0 5.82 127.28) = 97.966% kept
HB2 PHE 91 - HN ASN 12 20.000% * 1.8729% (0.77 1.0 0.43 1.08) = 1.873% kept
HD2 ARG+ 47 - HN ASN 12 20.000% * 0.0835% (0.74 1.0 0.02 0.02) = 0.083%
HE2 LYS+ 34 - HN ASN 12 20.000% * 0.0526% (0.47 1.0 0.02 0.02) = 0.053%
HB2 TYR 107 - HN ASN 12 20.000% * 0.0249% (0.22 1.0 0.02 0.02) = 0.025%
Peak 920 (1.10, 8.50, 116.80 ppm):
9 chemical-shift based assignments, quality = 0.782, support = 4.43, residual support = 18.9:
QG2 THR 11 - HN ASN 12 11.111% * 42.6104% (0.88 5.34 29.93) = 42.610% kept
QG2 THR 10 - HN ASN 12 11.111% * 37.8708% (0.81 5.15 13.33) = 37.871% kept
QG2 THR 14 - HN ASN 12 11.111% * 5.4864% (0.30 2.00 14.89) = 5.486% kept
HG3 LYS+ 20 - HN ASN 12 11.111% * 4.8089% (0.89 0.60 1.98) = 4.809% kept
HB3 LYS+ 20 - HN ASN 12 11.111% * 4.5482% (0.47 1.07 1.98) = 4.548% kept
HB3 LEU 68 - HN ASN 12 11.111% * 1.9041% (0.22 0.95 6.42) = 1.904% kept
HG3 LYS+ 32 - HN ASN 12 11.111% * 1.7943% (0.77 0.26 0.02) = 1.794% kept
HG3 ARG+ 78 - HN ASN 12 11.111% * 0.9163% (0.22 0.46 0.46) = 0.916%
QG2 THR 2 - HN ASN 12 11.111% * 0.0605% (0.33 0.02 0.02) = 0.060%
Peak 921 (2.82, 8.50, 116.80 ppm):
1 chemical-shift based assignment, quality = 0.872, support = 5.88, residual support = 127.3:
O HB3 ASN 12 - HN ASN 12 100.000% *100.0000% (0.87 10.0 5.88 127.28) = 100.000% kept
Peak 922 (5.12, 8.50, 116.80 ppm):
3 chemical-shift based assignments, quality = 0.886, support = 5.19, residual support = 29.9:
O HA THR 11 - HN ASN 12 33.333% * 99.8691% (0.89 10.0 5.20 29.93) = 99.869% kept
HA MET 46 - HN ASN 12 33.333% * 0.0898% (0.80 1.0 0.02 0.02) = 0.090%
HA PHE 51 - HN ASN 12 33.333% * 0.0411% (0.37 1.0 0.02 0.02) = 0.041%
Peak 923 (4.50, 8.50, 116.80 ppm):
11 chemical-shift based assignments, quality = 0.694, support = 3.94, residual support = 22.5:
HB THR 11 - HN ASN 12 9.091% * 58.3703% (0.80 5.27 29.93) = 58.370% kept
HA ALA 13 - HN ASN 12 9.091% * 16.0293% (0.30 3.80 20.56) = 16.029% kept
HA THR 14 - HN ASN 12 9.091% * 11.4661% (0.84 0.98 14.89) = 11.466% kept
HA ASP- 90 - HN ASN 12 9.091% * 11.2201% (0.71 1.13 0.31) = 11.220% kept
HA LYS+ 20 - HN ASN 12 9.091% * 2.0136% (0.16 0.93 1.98) = 2.014% kept
HA MET 96 - HN ASN 12 9.091% * 0.2472% (0.89 0.02 0.02) = 0.247%
HA ASP- 93 - HN ASN 12 9.091% * 0.2423% (0.87 0.02 0.02) = 0.242%
HA THR 62 - HN ASN 12 9.091% * 0.1599% (0.58 0.02 0.02) = 0.160%
HA THR 41 - HN ASN 12 9.091% * 0.1203% (0.43 0.02 1.60) = 0.120%
HA PRO 23 - HN ASN 12 9.091% * 0.0928% (0.33 0.02 0.83) = 0.093%
HA SER 45 - HN ASN 12 9.091% * 0.0381% (0.14 0.02 0.02) = 0.038%
Peak 924 (4.81, 8.50, 116.80 ppm):
2 chemical-shift based assignments, quality = 0.458, support = 4.58, residual support = 107.4:
O HA ASN 12 - HN ASN 12 50.000% * 84.0223% (0.40 10.0 5.08 127.28) = 84.022% kept
HA GLN 49 - HN ASN 12 50.000% * 15.9777% (0.77 1.0 1.97 3.09) = 15.978% kept
Peak 925 (0.68, 8.50, 116.80 ppm):
8 chemical-shift based assignments, quality = 0.454, support = 4.85, residual support = 21.6:
QG1 VAL 82 - HN ASN 12 12.500% * 64.1673% (0.58 5.28 28.00) = 64.167% kept
QG2 THR 10 - HN ASN 12 12.500% * 27.1174% (0.25 5.15 13.33) = 27.117% kept
QD1 LEU 31 - HN ASN 12 12.500% * 5.1156% (0.22 1.09 0.58) = 5.116% kept
QD1 LEU 57 - HN ASN 12 12.500% * 1.3841% (0.20 0.33 0.02) = 1.384% kept
QD1 ILE 79 - HN ASN 12 12.500% * 1.0264% (0.20 0.25 0.02) = 1.026% kept
QD1 ILE 48 - HN ASN 12 12.500% * 1.0120% (0.14 0.35 0.13) = 1.012% kept
QG2 VAL 73 - HN ASN 12 12.500% * 0.0937% (0.22 0.02 0.02) = 0.094%
QG2 VAL 4 - HN ASN 12 12.500% * 0.0836% (0.20 0.02 0.23) = 0.084%
Peak 926 (7.30, 8.50, 116.80 ppm):
4 chemical-shift based assignments, quality = 0.548, support = 4.98, residual support = 12.4:
HN THR 14 - HN ASN 12 25.000% * 62.6207% (0.58 6.03 14.89) = 62.621% kept
HE1 HIS 80 - HN ASN 12 25.000% * 33.9148% (0.54 3.48 8.99) = 33.915% kept
QE PHE 91 - HN ASN 12 25.000% * 2.5873% (0.18 0.81 1.08) = 2.587% kept
HN THR 41 - HN ASN 12 25.000% * 0.8772% (0.14 0.35 1.60) = 0.877%
Peak 927 (0.89, 8.50, 116.80 ppm):
8 chemical-shift based assignments, quality = 0.726, support = 3.92, residual support = 9.66:
QG2 THR 10 - HN ASN 12 12.500% * 70.3356% (0.74 5.15 13.33) = 70.336% kept
QG2 VAL 38 - HN ASN 12 12.500% * 17.6524% (0.88 1.08 0.74) = 17.652% kept
QG1 VAL 39 - HN ASN 12 12.500% * 7.3261% (0.27 1.45 2.04) = 7.326% kept
QG1 VAL 114 - HN ASN 12 12.500% * 2.9335% (0.82 0.19 0.02) = 2.933% kept
QD1 LEU 7 - HN ASN 12 12.500% * 1.1796% (0.43 0.15 0.02) = 1.180% kept
QD1 LEU 50 - HN ASN 12 12.500% * 0.3701% (0.25 0.08 0.11) = 0.370%
QG1 VAL 97 - HN ASN 12 12.500% * 0.1014% (0.27 0.02 0.02) = 0.101%
QG1 VAL 73 - HN ASN 12 12.500% * 0.1014% (0.27 0.02 0.02) = 0.101%
Peak 928 (1.42, 8.50, 116.80 ppm):
9 chemical-shift based assignments, quality = 0.799, support = 3.4, residual support = 11.4:
QB ALA 13 - HN ASN 12 11.111% * 37.6858% (0.86 4.51 20.56) = 37.686% kept
HB3 LYS+ 58 - HN ASN 12 11.111% * 24.8754% (0.86 2.95 5.81) = 24.875% kept
HG2 LYS+ 58 - HN ASN 12 11.111% * 22.2548% (0.89 2.57 5.81) = 22.255% kept
QG2 THR 10 - HN ASN 12 11.111% * 6.8196% (0.14 5.15 13.33) = 6.820% kept
HG3 LYS+ 66 - HN ASN 12 11.111% * 4.2337% (0.87 0.50 0.17) = 4.234% kept
HG13 ILE 9 - HN ASN 12 11.111% * 2.5744% (0.30 0.87 0.02) = 2.574% kept
QB ALA 65 - HN ASN 12 11.111% * 1.4745% (0.61 0.25 0.89) = 1.474% kept
HG2 ARG+ 78 - HN ASN 12 11.111% * 0.0432% (0.22 0.02 0.46) = 0.043%
HB2 ARG+ 74 - HN ASN 12 11.111% * 0.0386% (0.20 0.02 0.02) = 0.039%
Peak 929 (8.49, 8.50, 116.80 ppm):
1 diagonal assignment:
HN ASN 12 - HN ASN 12 (0.80) kept
Peak 930 (4.30, 8.50, 116.80 ppm):
8 chemical-shift based assignments, quality = 0.785, support = 1.9, residual support = 18.6:
HA VAL 82 - HN ASN 12 12.500% * 59.4600% (0.84 2.40 28.00) = 59.460% kept
HB2 SER 27 - HN ASN 12 12.500% * 32.0519% (0.77 1.41 5.94) = 32.052% kept
HA LYS+ 109 - HN ASN 12 12.500% * 5.4746% (0.54 0.34 0.42) = 5.475% kept
HA THR 111 - HN ASN 12 12.500% * 2.1804% (0.37 0.20 0.02) = 2.180% kept
HA ASP- 55 - HN ASN 12 12.500% * 0.2970% (0.50 0.02 0.02) = 0.297%
HA SER 95 - HN ASN 12 12.500% * 0.2760% (0.47 0.02 0.02) = 0.276%
HA ASP- 75 - HN ASN 12 12.500% * 0.1790% (0.30 0.02 0.02) = 0.179%
HB THR 62 - HN ASN 12 12.500% * 0.0809% (0.14 0.02 0.02) = 0.081%
Peak 931 (4.26, 8.42, 116.59 ppm):
8 chemical-shift based assignments, quality = 0.566, support = 3.09, residual support = 10.7:
O HA GLU- 94 - HN SER 95 12.500% * 99.4277% (0.57 10.0 3.11 10.75) = 99.428% kept
HA LEU 71 - HN SER 95 12.500% * 0.1483% (0.85 1.0 0.02 0.02) = 0.148%
HA LEU 35 - HN SER 95 12.500% * 0.1175% (0.67 1.0 0.02 0.02) = 0.117%
HA MET 26 - HN SER 95 12.500% * 0.0994% (0.57 1.0 0.02 0.02) = 0.099%
HB THR 62 - HN SER 95 12.500% * 0.0932% (0.53 1.0 0.02 0.02) = 0.093%
HA GLU- 101 - HN SER 95 12.500% * 0.0474% (0.27 1.0 0.02 0.02) = 0.047%
HA THR 111 - HN SER 95 12.500% * 0.0427% (0.24 1.0 0.02 0.02) = 0.043%
HA LYS+ 109 - HN SER 95 12.500% * 0.0237% (0.14 1.0 0.02 0.02) = 0.024%
Peak 933 (8.16, 8.42, 116.59 ppm):
11 chemical-shift based assignments, quality = 0.461, support = 2.44, residual support = 4.75:
HN MET 96 - HN SER 95 9.091% * 92.9218% (0.46 2.63 5.12) = 92.922% kept
HN TYR 107 - HN SER 95 9.091% * 1.3403% (0.88 0.02 0.02) = 1.340% kept
HN SER 113 - HN SER 95 9.091% * 1.2707% (0.83 0.02 0.02) = 1.271% kept
HN ALA 116 - HN SER 95 9.091% * 1.1220% (0.74 0.02 0.02) = 1.122% kept
HN GLY 108 - HN SER 95 9.091% * 0.8147% (0.53 0.02 0.02) = 0.815%
HN LYS+ 99 - HN SER 95 9.091% * 0.8147% (0.53 0.02 0.02) = 0.815%
HN TYR 100 - HN SER 95 9.091% * 0.3735% (0.24 0.02 0.02) = 0.373%
HN GLY 87 - HN SER 95 9.091% * 0.3735% (0.24 0.02 0.02) = 0.373%
HN GLY 64 - HN SER 95 9.091% * 0.3349% (0.22 0.02 0.32) = 0.335%
HN GLY 86 - HN SER 95 9.091% * 0.3349% (0.22 0.02 0.02) = 0.335%
HN LEU 31 - HN SER 95 9.091% * 0.2991% (0.20 0.02 0.02) = 0.299%
Peak 934 (4.78, 8.42, 116.59 ppm):
1 chemical-shift based assignment, quality = 0.196, support = 0.02, residual support = 0.02:
HA GLN 49 - HN SER 95 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 935 (8.42, 8.42, 116.59 ppm):
1 diagonal assignment:
HN SER 95 - HN SER 95 (0.88) kept
Peak 936 (3.86, 8.42, 116.59 ppm):
10 chemical-shift based assignments, quality = 0.827, support = 2.51, residual support = 8.01:
O QB SER 95 - HN SER 95 10.000% * 95.1173% (0.83 10.0 2.59 8.36) = 95.117% kept
HA VAL 39 - HN SER 95 10.000% * 4.4068% (0.79 1.0 0.98 1.25) = 4.407% kept
HB THR 41 - HN SER 95 10.000% * 0.0951% (0.83 1.0 0.02 0.02) = 0.095%
HA1 GLY 108 - HN SER 95 10.000% * 0.0730% (0.64 1.0 0.02 0.02) = 0.073%
HB3 SER 67 - HN SER 95 10.000% * 0.0650% (0.57 1.0 0.02 0.02) = 0.065%
HD2 PRO 17 - HN SER 95 10.000% * 0.0569% (0.50 1.0 0.02 0.02) = 0.057%
HA LEU 68 - HN SER 95 10.000% * 0.0529% (0.46 1.0 0.02 0.02) = 0.053%
HB3 SER 45 - HN SER 95 10.000% * 0.0529% (0.46 1.0 0.02 0.02) = 0.053%
QB SER 103 - HN SER 95 10.000% * 0.0489% (0.43 1.0 0.02 0.02) = 0.049%
HA1 GLY 64 - HN SER 95 10.000% * 0.0310% (0.27 1.0 0.02 0.32) = 0.031%
Peak 937 (1.91, 8.42, 116.59 ppm):
9 chemical-shift based assignments, quality = 0.833, support = 2.62, residual support = 8.3:
QB GLU- 94 - HN SER 95 11.111% * 75.6869% (0.88 3.20 10.75) = 75.687% kept
HB3 GLN 56 - HN SER 95 11.111% * 19.8136% (0.81 0.91 0.86) = 19.814% kept
HB2 LEU 71 - HN SER 95 11.111% * 3.0564% (0.20 0.58 0.02) = 3.056% kept
HB2 LYS+ 66 - HN SER 95 11.111% * 0.4643% (0.86 0.02 0.02) = 0.464%
HB3 LYS+ 33 - HN SER 95 11.111% * 0.3956% (0.74 0.02 0.02) = 0.396%
HB3 GLU- 19 - HN SER 95 11.111% * 0.2305% (0.43 0.02 0.02) = 0.231%
HG3 GLU- 3 - HN SER 95 11.111% * 0.1616% (0.30 0.02 0.02) = 0.162%
QB GLU- 101 - HN SER 95 11.111% * 0.1181% (0.22 0.02 0.02) = 0.118%
QB GLU- 89 - HN SER 95 11.111% * 0.0731% (0.14 0.02 0.02) = 0.073%
Peak 938 (2.09, 8.42, 116.59 ppm):
7 chemical-shift based assignments, quality = 0.654, support = 1.01, residual support = 0.677:
HG3 GLN 56 - HN SER 95 14.286% * 55.6107% (0.86 1.02 0.86) = 55.611% kept
HB2 GLN 56 - HN SER 95 14.286% * 20.5474% (0.20 1.65 0.86) = 20.547% kept
HB VAL 43 - HN SER 95 14.286% * 19.8271% (0.60 0.52 0.11) = 19.827% kept
HB VAL 38 - HN SER 95 14.286% * 2.5323% (0.22 0.18 0.02) = 2.532% kept
HB2 LEU 28 - HN SER 95 14.286% * 1.0314% (0.81 0.02 0.02) = 1.031% kept
HB2 LEU 31 - HN SER 95 14.286% * 0.2786% (0.22 0.02 0.02) = 0.279%
HB2 LYS+ 34 - HN SER 95 14.286% * 0.1724% (0.14 0.02 0.02) = 0.172%
Peak 939 (2.69, 8.42, 116.59 ppm):
4 chemical-shift based assignments, quality = 0.637, support = 2.61, residual support = 5.02:
HB2 ASP- 93 - HN SER 95 25.000% * 79.9997% (0.60 3.16 6.27) = 80.000% kept
HB2 ASP- 44 - HN SER 95 25.000% * 16.3698% (0.88 0.45 0.02) = 16.370% kept
HB3 PHE 51 - HN SER 95 25.000% * 3.4030% (0.27 0.30 0.02) = 3.403% kept
HB2 ASP- 75 - HN SER 95 25.000% * 0.2274% (0.27 0.02 0.02) = 0.227%
Peak 940 (0.91, 8.31, 116.54 ppm):
7 chemical-shift based assignments, quality = 0.796, support = 5.07, residual support = 40.4:
QG1 VAL 39 - HN VAL 39 14.286% * 41.8724% (0.98 6.22 63.05) = 41.872% kept
QG2 VAL 38 - HN VAL 39 14.286% * 18.8196% (0.41 6.78 56.85) = 18.820% kept
QD1 LEU 37 - HN VAL 39 14.286% * 17.7759% (0.64 4.07 11.54) = 17.776% kept
QG2 THR 10 - HN VAL 39 14.286% * 16.1476% (0.87 2.71 7.35) = 16.148% kept
QG1 VAL 73 - HN VAL 39 14.286% * 3.3257% (0.98 0.49 0.71) = 3.326% kept
QG1 VAL 97 - HN VAL 39 14.286% * 2.0352% (0.98 0.30 0.70) = 2.035% kept
QG1 VAL 114 - HN VAL 39 14.286% * 0.0236% (0.17 0.02 0.02) = 0.024%
Peak 941 (1.89, 8.31, 116.54 ppm):
11 chemical-shift based assignments, quality = 0.905, support = 6.6, residual support = 60.1:
O HB VAL 39 - HN VAL 39 9.091% * 95.3233% (0.91 10.0 6.91 63.05) = 95.323% kept
QB GLU- 98 - HN VAL 39 9.091% * 2.6618% (0.79 1.0 0.64 0.02) = 2.662% kept
QB GLU- 89 - HN VAL 39 9.091% * 1.5714% (0.95 1.0 0.32 0.02) = 1.571% kept
QB GLU- 101 - HN VAL 39 9.091% * 0.1033% (0.99 1.0 0.02 0.02) = 0.103%
HG3 GLU- 3 - HN VAL 39 9.091% * 0.1012% (0.97 1.0 0.02 0.02) = 0.101%
HB3 LYS+ 33 - HN VAL 39 9.091% * 0.0585% (0.56 1.0 0.02 0.02) = 0.058%
HB2 LYS+ 69 - HN VAL 39 9.091% * 0.0503% (0.48 1.0 0.02 0.02) = 0.050%
QB GLU- 60 - HN VAL 39 9.091% * 0.0463% (0.44 1.0 0.02 0.02) = 0.046%
HB2 LYS+ 66 - HN VAL 39 9.091% * 0.0352% (0.34 1.0 0.02 0.02) = 0.035%
QB GLU- 94 - HN VAL 39 9.091% * 0.0257% (0.25 1.0 0.02 0.02) = 0.026%
HB2 LYS+ 58 - HN VAL 39 9.091% * 0.0230% (0.22 1.0 0.02 0.02) = 0.023%
Peak 942 (7.34, 8.31, 116.54 ppm):
5 chemical-shift based assignments, quality = 0.905, support = 7.12, residual support = 37.1:
HN VAL 38 - HN VAL 39 20.000% * 55.0687% (0.97 9.16 56.85) = 55.069% kept
HN THR 41 - HN VAL 39 20.000% * 32.6636% (0.93 5.63 17.22) = 32.664% kept
HD22 ASN 12 - HN VAL 39 20.000% * 8.1421% (0.56 2.34 2.04) = 8.142% kept
QE PHE 16 - HN VAL 39 20.000% * 4.0751% (0.52 1.26 1.13) = 4.075% kept
HN THR 14 - HN VAL 39 20.000% * 0.0504% (0.41 0.02 0.02) = 0.050%
Peak 943 (7.87, 8.31, 116.54 ppm):
3 chemical-shift based assignments, quality = 0.922, support = 7.29, residual support = 46.9:
T HN GLY 40 - HN VAL 39 33.333% * 93.4190% (0.93 10.00 7.72 50.20) = 93.419% kept
HN LYS+ 118 - HN VAL 39 33.333% * 4.5247% (0.95 1.00 0.95 0.24) = 4.525% kept
HN VAL 97 - HN VAL 39 33.333% * 2.0562% (0.30 1.00 1.35 0.70) = 2.056% kept
Peak 944 (3.88, 8.31, 116.54 ppm):
9 chemical-shift based assignments, quality = 0.693, support = 5.74, residual support = 58.8:
O HA VAL 39 - HN VAL 39 11.111% * 56.4163% (0.79 10.0 5.98 63.05) = 56.416% kept
O HA VAL 38 - HN VAL 39 11.111% * 39.8886% (0.56 10.0 5.83 56.85) = 39.889% kept
HB THR 41 - HN VAL 39 11.111% * 3.3217% (0.72 1.0 1.30 17.22) = 3.322% kept
HA LEU 68 - HN VAL 39 11.111% * 0.0705% (0.99 1.0 0.02 0.02) = 0.070%
HB3 SER 45 - HN VAL 39 11.111% * 0.0705% (0.99 1.0 0.02 0.02) = 0.070%
HB3 SER 67 - HN VAL 39 11.111% * 0.0691% (0.97 1.0 0.02 0.02) = 0.069%
HA1 GLY 108 - HN VAL 39 11.111% * 0.0666% (0.93 1.0 0.02 0.02) = 0.067%
QB SER 95 - HN VAL 39 11.111% * 0.0512% (0.72 1.0 0.02 1.25) = 0.051%
HA LYS+ 33 - HN VAL 39 11.111% * 0.0456% (0.64 1.0 0.02 0.02) = 0.046%
Peak 945 (2.06, 8.31, 116.54 ppm):
7 chemical-shift based assignments, quality = 0.927, support = 5.18, residual support = 42.4:
HB VAL 38 - HN VAL 39 14.286% * 74.0559% (0.95 6.44 56.85) = 74.056% kept
HB2 GLN 56 - HN VAL 39 14.286% * 21.3152% (0.97 1.83 1.36) = 21.315% kept
HG3 GLN 49 - HN VAL 39 14.286% * 3.3414% (0.44 0.63 0.02) = 3.341% kept
HB VAL 97 - HN VAL 39 14.286% * 0.8564% (0.22 0.32 0.70) = 0.856%
HB2 LEU 31 - HN VAL 39 14.286% * 0.2299% (0.95 0.02 0.02) = 0.230%
HB VAL 43 - HN VAL 39 14.286% * 0.1349% (0.56 0.02 0.02) = 0.135%
QG MET 96 - HN VAL 39 14.286% * 0.0662% (0.27 0.02 1.38) = 0.066%
Peak 946 (1.93, 8.31, 116.54 ppm):
7 chemical-shift based assignments, quality = 0.832, support = 2.18, residual support = 5.94:
HB2 LEU 71 - HN VAL 39 14.286% * 75.3858% (0.91 2.56 7.47) = 75.386% kept
HB3 GLN 56 - HN VAL 39 14.286% * 22.6504% (0.64 1.10 1.36) = 22.650% kept
HB2 MET 46 - HN VAL 39 14.286% * 0.7754% (0.27 0.09 0.02) = 0.775%
HB3 GLU- 19 - HN VAL 39 14.286% * 0.6315% (0.98 0.02 0.02) = 0.632%
QB GLU- 94 - HN VAL 39 14.286% * 0.2619% (0.41 0.02 0.02) = 0.262%
HB2 LYS+ 66 - HN VAL 39 14.286% * 0.1967% (0.30 0.02 0.02) = 0.197%
HB3 LYS+ 33 - HN VAL 39 14.286% * 0.0983% (0.15 0.02 0.02) = 0.098%
Peak 947 (1.74, 8.31, 116.54 ppm):
10 chemical-shift based assignments, quality = 0.82, support = 4.37, residual support = 8.65:
HB2 LEU 37 - HN VAL 39 10.000% * 37.3871% (0.98 5.36 11.54) = 37.387% kept
HB3 LEU 71 - HN VAL 39 10.000% * 29.6175% (0.89 4.72 7.47) = 29.618% kept
QD1 LEU 71 - HN VAL 39 10.000% * 11.2484% (0.60 2.65 7.47) = 11.248% kept
HG LEU 37 - HN VAL 39 10.000% * 10.9732% (0.30 5.09 11.54) = 10.973% kept
HD2 LYS+ 34 - HN VAL 39 10.000% * 7.7350% (0.91 1.20 0.12) = 7.735% kept
QB LYS+ 109 - HN VAL 39 10.000% * 2.8280% (0.64 0.63 0.31) = 2.828% kept
QB ARG+ 78 - HN VAL 39 10.000% * 0.0960% (0.68 0.02 0.02) = 0.096%
HD2 LYS+ 33 - HN VAL 39 10.000% * 0.0525% (0.37 0.02 0.02) = 0.052%
QB LYS+ 120 - HN VAL 39 10.000% * 0.0311% (0.22 0.02 0.02) = 0.031%
QB LYS+ 119 - HN VAL 39 10.000% * 0.0311% (0.22 0.02 0.02) = 0.031%
Peak 948 (1.09, 8.31, 116.54 ppm):
5 chemical-shift based assignments, quality = 0.824, support = 2.77, residual support = 5.32:
QG2 THR 10 - HN VAL 39 20.000% * 54.3477% (0.93 2.71 7.35) = 54.348% kept
QG2 THR 11 - HN VAL 39 20.000% * 44.8234% (0.72 2.89 2.96) = 44.823% kept
HG3 LYS+ 32 - HN VAL 39 20.000% * 0.3943% (0.91 0.02 0.02) = 0.394%
HG3 LYS+ 20 - HN VAL 39 20.000% * 0.2591% (0.60 0.02 0.02) = 0.259%
QB ALA 81 - HN VAL 39 20.000% * 0.1756% (0.41 0.02 0.02) = 0.176%
Peak 949 (7.78, 8.31, 116.54 ppm):
3 chemical-shift based assignments, quality = 0.777, support = 5.25, residual support = 10.3:
T HN LEU 37 - HN VAL 39 33.333% * 77.3310% (0.75 10.00 5.29 11.54) = 77.331% kept
HN GLU- 36 - HN VAL 39 33.333% * 22.5681% (0.86 1.00 5.14 6.32) = 22.568% kept
HN SER 45 - HN VAL 39 33.333% * 0.1010% (0.98 1.00 0.02 0.02) = 0.101%
Peak 950 (3.74, 8.31, 116.54 ppm):
2 chemical-shift based assignments, quality = 0.824, support = 4.86, residual support = 50.1:
HA2 GLY 40 - HN VAL 39 50.000% * 99.9027% (0.82 4.86 50.20) = 99.903% kept
HA2 GLY 53 - HN VAL 39 50.000% * 0.0973% (0.20 0.02 0.02) = 0.097%
Peak 951 (1.36, 8.31, 116.54 ppm):
11 chemical-shift based assignments, quality = 0.557, support = 1.51, residual support = 2.49:
QG LYS+ 109 - HN VAL 39 9.091% * 20.2281% (0.79 0.86 0.31) = 20.228% kept
QG2 THR 10 - HN VAL 39 9.091% * 19.9583% (0.25 2.71 7.35) = 19.958% kept
HG LEU 28 - HN VAL 39 9.091% * 16.9228% (0.86 0.67 0.10) = 16.923% kept
HB3 LEU 35 - HN VAL 39 9.091% * 15.8548% (0.15 3.52 5.90) = 15.855% kept
HG3 ARG+ 47 - HN VAL 39 9.091% * 12.3320% (0.79 0.53 0.02) = 12.332% kept
HB3 LYS+ 58 - HN VAL 39 9.091% * 7.7618% (0.72 0.37 0.02) = 7.762% kept
HB3 LEU 28 - HN VAL 39 9.091% * 5.8064% (0.44 0.44 0.10) = 5.806% kept
HB3 LEU 7 - HN VAL 39 9.091% * 0.5641% (0.95 0.02 0.02) = 0.564%
HB2 LYS+ 20 - HN VAL 39 9.091% * 0.2621% (0.44 0.02 0.02) = 0.262%
QG LYS+ 119 - HN VAL 39 9.091% * 0.2194% (0.37 0.02 0.02) = 0.219%
QG LYS+ 120 - HN VAL 39 9.091% * 0.0902% (0.15 0.02 0.02) = 0.090%
Peak 952 (0.74, 8.31, 116.54 ppm):
7 chemical-shift based assignments, quality = 0.794, support = 2.18, residual support = 5.11:
QD2 LEU 35 - HN VAL 39 14.286% * 55.4546% (0.98 2.53 5.90) = 55.455% kept
QG2 THR 10 - HN VAL 39 14.286% * 24.7509% (0.41 2.71 7.35) = 24.751% kept
QG2 ILE 48 - HN VAL 39 14.286% * 12.3900% (0.95 0.58 0.13) = 12.390% kept
QD1 LEU 61 - HN VAL 39 14.286% * 5.8568% (0.52 0.50 0.02) = 5.857% kept
QD1 LEU 57 - HN VAL 39 14.286% * 1.4110% (0.15 0.41 0.02) = 1.411% kept
QD1 ILE 79 - HN VAL 39 14.286% * 0.0683% (0.15 0.02 0.02) = 0.068%
QG2 VAL 4 - HN VAL 39 14.286% * 0.0683% (0.15 0.02 0.02) = 0.068%
Peak 953 (8.31, 8.31, 116.54 ppm):
1 diagonal assignment:
HN VAL 39 - HN VAL 39 (0.93) kept
Peak 955 (8.64, 8.65, 116.66 ppm):
1 diagonal assignment:
HN THR 85 - HN THR 85 (0.69) kept
Peak 956 (4.19, 8.65, 116.66 ppm):
12 chemical-shift based assignments, quality = 0.65, support = 4.3, residual support = 26.1:
O HA THR 85 - HN THR 85 8.333% * 83.1665% (0.75 10.0 4.13 26.39) = 83.166% kept
O HA VAL 84 - HN THR 85 8.333% * 16.4585% (0.15 10.0 5.30 25.23) = 16.459% kept
HA1 GLY 76 - HN THR 85 8.333% * 0.0746% (0.67 1.0 0.02 0.02) = 0.075%
HA THR 2 - HN THR 85 8.333% * 0.0721% (0.65 1.0 0.02 0.02) = 0.072%
HA GLU- 89 - HN THR 85 8.333% * 0.0342% (0.31 1.0 0.02 0.02) = 0.034%
HA LEU 37 - HN THR 85 8.333% * 0.0342% (0.31 1.0 0.02 0.02) = 0.034%
HA LYS+ 92 - HN THR 85 8.333% * 0.0284% (0.26 1.0 0.02 0.02) = 0.028%
HA LYS+ 99 - HN THR 85 8.333% * 0.0284% (0.26 1.0 0.02 0.02) = 0.028%
HB THR 2 - HN THR 85 8.333% * 0.0284% (0.26 1.0 0.02 0.02) = 0.028%
HB THR 14 - HN THR 85 8.333% * 0.0284% (0.26 1.0 0.02 0.02) = 0.028%
HA LYS+ 118 - HN THR 85 8.333% * 0.0257% (0.23 1.0 0.02 0.02) = 0.026%
HA GLU- 98 - HN THR 85 8.333% * 0.0207% (0.19 1.0 0.02 0.02) = 0.021%
Peak 957 (1.23, 8.65, 116.66 ppm):
4 chemical-shift based assignments, quality = 0.604, support = 4.11, residual support = 19.9:
QG2 THR 85 - HN THR 85 25.000% * 73.9056% (0.67 4.82 26.39) = 73.906% kept
QG2 THR 10 - HN THR 85 25.000% * 22.8253% (0.44 2.27 1.67) = 22.825% kept
HG LEU 31 - HN THR 85 25.000% * 3.0344% (0.17 0.80 0.02) = 3.034% kept
HB3 LEU 61 - HN THR 85 25.000% * 0.2348% (0.52 0.02 0.02) = 0.235%
Peak 958 (4.86, 8.65, 116.66 ppm):
4 chemical-shift based assignments, quality = 0.69, support = 2.85, residual support = 9.23:
HA ASP- 83 - HN THR 85 25.000% * 86.5604% (0.73 3.23 10.54) = 86.560% kept
HA ILE 79 - HN THR 85 25.000% * 7.0094% (0.60 0.32 0.02) = 7.009% kept
HA THR 10 - HN THR 85 25.000% * 5.9047% (0.34 0.47 1.67) = 5.905% kept
HA ASP- 54 - HN THR 85 25.000% * 0.5254% (0.71 0.02 0.02) = 0.525%
Peak 959 (0.84, 8.65, 116.66 ppm):
12 chemical-shift based assignments, quality = 0.676, support = 5.02, residual support = 21.1:
QG2 VAL 84 - HN THR 85 8.333% * 43.4098% (0.75 5.66 25.23) = 43.410% kept
QG1 VAL 84 - HN THR 85 8.333% * 39.5823% (0.67 5.74 25.23) = 39.582% kept
QG2 THR 10 - HN THR 85 8.333% * 12.2235% (0.53 2.27 1.67) = 12.224% kept
QG2 ILE 9 - HN THR 85 8.333% * 2.7164% (0.69 0.38 0.02) = 2.716% kept
QD1 ILE 9 - HN THR 85 8.333% * 0.9626% (0.63 0.15 0.02) = 0.963%
QG2 VAL 39 - HN THR 85 8.333% * 0.5768% (0.71 0.08 0.02) = 0.577%
QG2 ILE 79 - HN THR 85 8.333% * 0.1523% (0.75 0.02 0.02) = 0.152%
HG LEU 71 - HN THR 85 8.333% * 0.1419% (0.69 0.02 0.02) = 0.142%
QD1 LEU 68 - HN THR 85 8.333% * 0.0870% (0.43 0.02 0.42) = 0.087%
QD2 LEU 37 - HN THR 85 8.333% * 0.0748% (0.37 0.02 0.02) = 0.075%
QD2 LEU 61 - HN THR 85 8.333% * 0.0383% (0.19 0.02 0.02) = 0.038%
QD1 LEU 50 - HN THR 85 8.333% * 0.0342% (0.17 0.02 0.02) = 0.034%
Peak 960 (8.20, 8.65, 116.66 ppm):
9 chemical-shift based assignments, quality = 0.392, support = 3.67, residual support = 18.7:
T HN GLY 86 - HN THR 85 11.111% * 61.7420% (0.40 10.00 4.86 29.58) = 61.742% kept
T HN GLY 64 - HN THR 85 11.111% * 24.8340% (0.40 10.00 0.80 0.44) = 24.834% kept
HN GLY 87 - HN THR 85 11.111% * 11.5270% (0.37 1.00 4.04 2.83) = 11.527% kept
HN LEU 31 - HN THR 85 11.111% * 1.6543% (0.43 1.00 0.50 0.02) = 1.654% kept
HN ARG+ 115 - HN THR 85 11.111% * 0.1052% (0.67 1.00 0.02 0.02) = 0.105%
HN ASP- 93 - HN THR 85 11.111% * 0.0617% (0.40 1.00 0.02 0.02) = 0.062%
HN MET 96 - HN THR 85 11.111% * 0.0293% (0.19 1.00 0.02 0.02) = 0.029%
HN GLY 108 - HN THR 85 11.111% * 0.0232% (0.15 1.00 0.02 0.02) = 0.023%
HN LYS+ 99 - HN THR 85 11.111% * 0.0232% (0.15 1.00 0.02 0.02) = 0.023%
Peak 961 (2.26, 8.65, 116.66 ppm):
5 chemical-shift based assignments, quality = 0.71, support = 4.53, residual support = 20.4:
HB VAL 84 - HN THR 85 20.000% * 80.3723% (0.75 5.33 25.23) = 80.372% kept
HB3 TYR 22 - HN THR 85 20.000% * 13.2102% (0.75 0.88 0.02) = 13.210% kept
HG2 MET 46 - HN THR 85 20.000% * 5.8730% (0.13 2.22 1.56) = 5.873% kept
HB2 GLN 49 - HN THR 85 20.000% * 0.2919% (0.73 0.02 0.02) = 0.292%
HG2 GLU- 19 - HN THR 85 20.000% * 0.2526% (0.63 0.02 0.02) = 0.253%
Peak 962 (3.92, 8.65, 116.66 ppm):
8 chemical-shift based assignments, quality = 0.623, support = 1.52, residual support = 19.4:
QA GLY 86 - HN THR 85 12.500% * 65.0352% (0.65 2.09 29.58) = 65.035% kept
HD3 PRO 23 - HN THR 85 12.500% * 19.3889% (0.75 0.54 0.27) = 19.389% kept
HB3 SER 27 - HN THR 85 12.500% * 7.4928% (0.55 0.29 0.02) = 7.493% kept
QA GLY 87 - HN THR 85 12.500% * 4.4866% (0.19 0.50 2.83) = 4.487% kept
HA VAL 38 - HN THR 85 12.500% * 2.5723% (0.15 0.36 0.02) = 2.572% kept
HA2 GLY 76 - HN THR 85 12.500% * 0.7146% (0.75 0.02 0.02) = 0.715%
HA GLU- 36 - HN THR 85 12.500% * 0.1991% (0.21 0.02 0.02) = 0.199%
HA LYS+ 33 - HN THR 85 12.500% * 0.1105% (0.12 0.02 0.02) = 0.111%
Peak 964 (4.76, 8.65, 116.66 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 965 (2.86, 8.65, 116.66 ppm):
2 chemical-shift based assignments, quality = 0.545, support = 3.07, residual support = 10.5:
HB2 ASP- 83 - HN THR 85 50.000% * 99.7522% (0.55 3.08 10.54) = 99.752% kept
HB3 TYR 100 - HN THR 85 50.000% * 0.2478% (0.21 0.02 0.02) = 0.248%
Peak 966 (2.43, 8.65, 116.66 ppm):
2 chemical-shift based assignments, quality = 0.472, support = 2.8, residual support = 8.75:
HB3 ASP- 83 - HN THR 85 50.000% * 82.7683% (0.43 3.29 10.54) = 82.768% kept
HG3 MET 26 - HN THR 85 50.000% * 17.2317% (0.69 0.42 0.12) = 17.232% kept
Peak 967 (1.74, 7.79, 116.23 ppm):
12 chemical-shift based assignments, quality = 0.797, support = 6.75, residual support = 139.6:
O HB2 LEU 37 - HN LEU 37 8.333% * 78.3874% (0.90 10.0 7.44 154.87) = 78.387% kept
HG LEU 37 - HN LEU 37 8.333% * 11.7740% (0.38 1.0 7.05 154.87) = 11.774% kept
HB3 LEU 71 - HN LEU 37 8.333% * 3.7435% (0.74 1.0 1.15 0.02) = 3.744% kept
QB ARG+ 78 - HN LEU 37 8.333% * 3.0560% (0.53 1.0 1.33 0.02) = 3.056% kept
QD1 LEU 71 - HN LEU 37 8.333% * 1.1023% (0.45 1.0 0.56 0.02) = 1.102% kept
HD2 LYS+ 34 - HN LEU 37 8.333% * 0.9942% (0.78 1.0 0.29 0.02) = 0.994%
HD2 LYS+ 33 - HN LEU 37 8.333% * 0.6309% (0.45 1.0 0.32 0.02) = 0.631%
QB LYS+ 109 - HN LEU 37 8.333% * 0.2329% (0.49 1.0 0.11 0.02) = 0.233%
QB LYS+ 119 - HN LEU 37 8.333% * 0.0251% (0.29 1.0 0.02 0.02) = 0.025%
QB LYS+ 120 - HN LEU 37 8.333% * 0.0251% (0.29 1.0 0.02 0.02) = 0.025%
QB LYS+ 92 - HN LEU 37 8.333% * 0.0161% (0.18 1.0 0.02 0.02) = 0.016%
HB VAL 4 - HN LEU 37 8.333% * 0.0125% (0.14 1.0 0.02 0.02) = 0.013%
Peak 968 (2.17, 7.79, 116.23 ppm):
11 chemical-shift based assignments, quality = 0.766, support = 6.0, residual support = 43.9:
HB2 GLU- 36 - HN LEU 37 9.091% * 77.9328% (0.88 6.75 49.08) = 77.933% kept
HG3 GLU- 36 - HN LEU 37 9.091% * 11.4488% (0.14 6.08 49.08) = 11.449% kept
HB2 LEU 68 - HN LEU 37 9.091% * 5.4007% (0.74 0.55 0.55) = 5.401% kept
HG LEU 68 - HN LEU 37 9.091% * 3.9018% (0.64 0.47 0.55) = 3.902% kept
QG GLU- 98 - HN LEU 37 9.091% * 0.2310% (0.88 0.02 0.38) = 0.231%
QG GLU- 101 - HN LEU 37 9.091% * 0.2190% (0.83 0.02 0.02) = 0.219%
HG3 GLU- 19 - HN LEU 37 9.091% * 0.1956% (0.74 0.02 0.02) = 0.196%
HB ILE 48 - HN LEU 37 9.091% * 0.1867% (0.71 0.02 0.02) = 0.187%
HB2 MET 26 - HN LEU 37 9.091% * 0.1678% (0.64 0.02 0.02) = 0.168%
QG GLU- 89 - HN LEU 37 9.091% * 0.1678% (0.64 0.02 1.03) = 0.168%
HG2 GLU- 3 - HN LEU 37 9.091% * 0.1481% (0.56 0.02 0.02) = 0.148%
Peak 969 (1.61, 7.79, 116.23 ppm):
13 chemical-shift based assignments, quality = 0.873, support = 6.51, residual support = 150.8:
O HB3 LEU 37 - HN LEU 37 7.692% * 97.3406% (0.90 10.0 6.68 154.87) = 97.341% kept
HD3 LYS+ 33 - HN LEU 37 7.692% * 0.8468% (0.49 1.0 0.32 0.02) = 0.847%
HB3 LYS+ 58 - HN LEU 37 7.692% * 0.7257% (0.28 1.0 0.47 0.12) = 0.726%
HB2 LEU 57 - HN LEU 37 7.692% * 0.5621% (0.29 1.0 0.36 0.02) = 0.562%
HB VAL 73 - HN LEU 37 7.692% * 0.2251% (0.53 1.0 0.08 0.02) = 0.225%
QD LYS+ 66 - HN LEU 37 7.692% * 0.0771% (0.71 1.0 0.02 0.02) = 0.077%
HB3 GLN 49 - HN LEU 37 7.692% * 0.0732% (0.67 1.0 0.02 0.02) = 0.073%
HD3 LYS+ 34 - HN LEU 37 7.692% * 0.0379% (0.35 1.0 0.02 0.02) = 0.038%
HG2 LYS+ 34 - HN LEU 37 7.692% * 0.0311% (0.29 1.0 0.02 0.02) = 0.031%
QB ARG+ 115 - HN LEU 37 7.692% * 0.0252% (0.23 1.0 0.02 0.02) = 0.025%
HG2 ARG+ 47 - HN LEU 37 7.692% * 0.0200% (0.18 1.0 0.02 0.02) = 0.020%
HB2 ARG+ 47 - HN LEU 37 7.692% * 0.0177% (0.16 1.0 0.02 0.02) = 0.018%
QD LYS+ 58 - HN LEU 37 7.692% * 0.0177% (0.16 1.0 0.02 0.12) = 0.018%
Peak 970 (1.97, 7.79, 116.23 ppm):
7 chemical-shift based assignments, quality = 0.852, support = 6.38, residual support = 45.3:
HB3 GLU- 36 - HN LEU 37 14.286% * 92.3757% (0.86 6.89 49.08) = 92.376% kept
HB2 LYS+ 33 - HN LEU 37 14.286% * 4.6358% (0.93 0.32 0.02) = 4.636% kept
HG2 PRO 17 - HN LEU 37 14.286% * 1.4130% (0.67 0.13 0.02) = 1.413% kept
HB2 MET 46 - HN LEU 37 14.286% * 1.1691% (0.60 0.12 0.02) = 1.169% kept
HG3 PRO 23 - HN LEU 37 14.286% * 0.2682% (0.86 0.02 0.02) = 0.268%
HB3 MET 26 - HN LEU 37 14.286% * 0.0808% (0.26 0.02 0.02) = 0.081%
HB2 GLU- 19 - HN LEU 37 14.286% * 0.0575% (0.18 0.02 0.02) = 0.057%
Peak 971 (7.34, 7.79, 116.23 ppm):
5 chemical-shift based assignments, quality = 0.848, support = 7.11, residual support = 35.5:
HN VAL 38 - HN LEU 37 20.000% * 53.1946% (0.92 8.86 57.67) = 53.195% kept
HN THR 41 - HN LEU 37 20.000% * 34.5626% (0.86 6.18 13.41) = 34.563% kept
HD22 ASN 12 - HN LEU 37 20.000% * 9.1366% (0.56 2.49 2.26) = 9.137% kept
HN THR 14 - HN LEU 37 20.000% * 2.8281% (0.35 1.24 0.34) = 2.828% kept
QE PHE 16 - HN LEU 37 20.000% * 0.2781% (0.53 0.08 0.02) = 0.278%
Peak 972 (7.79, 7.79, 116.23 ppm):
1 diagonal assignment:
HN LEU 37 - HN LEU 37 (0.81) kept
Peak 973 (4.17, 7.79, 116.23 ppm):
9 chemical-shift based assignments, quality = 0.895, support = 6.81, residual support = 142.5:
O HA LEU 37 - HN LEU 37 11.111% * 91.9813% (0.90 10.0 7.33 154.87) = 91.981% kept
HA GLU- 89 - HN LEU 37 11.111% * 5.0574% (0.90 1.0 1.10 1.03) = 5.057% kept
HA GLU- 98 - HN LEU 37 11.111% * 1.5831% (0.93 1.0 0.33 0.38) = 1.583% kept
HB THR 14 - HN LEU 37 11.111% * 1.1220% (0.92 1.0 0.24 0.34) = 1.122% kept
HA LYS+ 118 - HN LEU 37 11.111% * 0.0951% (0.93 1.0 0.02 0.02) = 0.095%
HA VAL 84 - HN LEU 37 11.111% * 0.0934% (0.91 1.0 0.02 0.02) = 0.093%
HA ARG+ 115 - HN LEU 37 11.111% * 0.0265% (0.26 1.0 0.02 0.02) = 0.026%
HA THR 85 - HN LEU 37 11.111% * 0.0265% (0.26 1.0 0.02 0.02) = 0.026%
HA1 GLY 72 - HN LEU 37 11.111% * 0.0147% (0.14 1.0 0.02 0.02) = 0.015%
Peak 974 (0.92, 7.79, 116.23 ppm):
8 chemical-shift based assignments, quality = 0.767, support = 4.74, residual support = 81.1:
QD1 LEU 37 - HN LEU 37 12.500% * 47.4918% (0.81 6.87 154.87) = 47.492% kept
QG2 THR 10 - HN LEU 37 12.500% * 22.1243% (0.83 3.11 3.26) = 22.124% kept
QG1 VAL 39 - HN LEU 37 12.500% * 15.1645% (0.88 2.01 11.54) = 15.165% kept
QG2 VAL 38 - HN LEU 37 12.500% * 8.8576% (0.21 5.00 57.67) = 8.858% kept
QG1 VAL 73 - HN LEU 37 12.500% * 5.5705% (0.88 0.74 0.02) = 5.571% kept
HG3 ARG+ 74 - HN LEU 37 12.500% * 0.4064% (0.14 0.33 0.02) = 0.406%
HG LEU 57 - HN LEU 37 12.500% * 0.2342% (0.13 0.22 0.02) = 0.234%
QG1 VAL 97 - HN LEU 37 12.500% * 0.1507% (0.88 0.02 0.02) = 0.151%
Peak 975 (8.31, 7.79, 116.23 ppm):
8 chemical-shift based assignments, quality = 0.894, support = 4.65, residual support = 9.54:
T HN VAL 39 - HN LEU 37 12.500% * 82.0228% (0.92 10.00 5.29 11.54) = 82.023% kept
HN LEU 28 - HN LEU 37 12.500% * 8.6186% (0.90 1.00 2.16 0.67) = 8.619% kept
HN GLN 56 - HN LEU 37 12.500% * 6.3933% (0.81 1.00 1.78 0.30) = 6.393% kept
HN MET 102 - HN LEU 37 12.500% * 1.6975% (0.56 1.00 0.68 0.02) = 1.698% kept
HN ASP- 83 - HN LEU 37 12.500% * 0.7525% (0.35 1.00 0.48 0.02) = 0.752%
HN GLU- 101 - HN LEU 37 12.500% * 0.4679% (0.35 1.00 0.30 0.02) = 0.468%
HN ASP- 112 - HN LEU 37 12.500% * 0.0311% (0.35 1.00 0.02 0.02) = 0.031%
HN GLU- 3 - HN LEU 37 12.500% * 0.0164% (0.18 1.00 0.02 0.02) = 0.016%
Peak 976 (3.93, 7.79, 116.23 ppm):
7 chemical-shift based assignments, quality = 0.522, support = 6.95, residual support = 48.7:
O HA GLU- 36 - HN LEU 37 14.286% * 99.3343% (0.53 10.0 6.99 49.08) = 99.334% kept
QA GLY 86 - HN LEU 37 14.286% * 0.1755% (0.93 1.0 0.02 0.02) = 0.175%
HD3 PRO 23 - HN LEU 37 14.286% * 0.1522% (0.81 1.0 0.02 0.02) = 0.152%
HA2 GLY 76 - HN LEU 37 14.286% * 0.1466% (0.78 1.0 0.02 0.02) = 0.147%
QA GLY 87 - HN LEU 37 14.286% * 0.0923% (0.49 1.0 0.02 0.02) = 0.092%
HB3 SER 27 - HN LEU 37 14.286% * 0.0721% (0.38 1.0 0.02 0.12) = 0.072%
HA LEU 28 - HN LEU 37 14.286% * 0.0271% (0.14 1.0 0.02 0.67) = 0.027%
Peak 977 (2.77, 7.79, 116.23 ppm):
4 chemical-shift based assignments, quality = 0.738, support = 5.9, residual support = 48.7:
HG2 GLU- 36 - HN LEU 37 25.000% * 99.1920% (0.74 5.95 49.08) = 99.192% kept
QB ASN 88 - HN LEU 37 25.000% * 0.3737% (0.83 0.02 0.02) = 0.374%
HB2 ASP- 6 - HN LEU 37 25.000% * 0.3614% (0.81 0.02 0.02) = 0.361%
HB2 TYR 5 - HN LEU 37 25.000% * 0.0730% (0.16 0.02 0.02) = 0.073%
Peak 979 (4.31, 7.79, 116.23 ppm):
9 chemical-shift based assignments, quality = 0.623, support = 0.387, residual support = 0.104:
HA ASP- 55 - HN LEU 37 11.111% * 39.6526% (0.88 0.31 0.14) = 39.653% kept
HB2 SER 27 - HN LEU 37 11.111% * 38.6389% (0.42 0.63 0.12) = 38.639% kept
HA ASP- 75 - HN LEU 37 11.111% * 8.1992% (0.71 0.08 0.02) = 8.199% kept
HA ASN 29 - HN LEU 37 11.111% * 6.1933% (0.21 0.20 0.02) = 6.193% kept
HA VAL 82 - HN LEU 37 11.111% * 2.5125% (0.86 0.02 0.02) = 2.512% kept
HA SER 95 - HN LEU 37 11.111% * 2.5125% (0.86 0.02 0.02) = 2.512% kept
HA LYS+ 69 - HN LEU 37 11.111% * 0.9284% (0.32 0.02 0.02) = 0.928%
HA LYS+ 66 - HN LEU 37 11.111% * 0.7567% (0.26 0.02 0.02) = 0.757%
HA LYS+ 109 - HN LEU 37 11.111% * 0.6059% (0.21 0.02 0.02) = 0.606%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 980 (1.39, 7.79, 116.23 ppm):
7 chemical-shift based assignments, quality = 0.5, support = 1.61, residual support = 1.45:
HG LEU 28 - HN LEU 37 14.286% * 37.2863% (0.60 1.05 0.67) = 37.286% kept
QG2 THR 10 - HN LEU 37 14.286% * 35.7850% (0.20 3.11 3.26) = 35.785% kept
HB3 LYS+ 58 - HN LEU 37 14.286% * 21.6807% (0.78 0.47 0.12) = 21.681% kept
HB2 ARG+ 74 - HN LEU 37 14.286% * 3.5722% (0.74 0.08 0.02) = 3.572% kept
QG LYS+ 119 - HN LEU 37 14.286% * 1.0936% (0.93 0.02 0.02) = 1.094% kept
QB ALA 65 - HN LEU 37 14.286% * 0.3383% (0.29 0.02 0.02) = 0.338%
HB3 LEU 7 - HN LEU 37 14.286% * 0.2440% (0.21 0.02 0.02) = 0.244%
Peak 982 (4.77, 8.11, 116.10 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 983 (4.57, 8.11, 116.10 ppm):
4 chemical-shift based assignments, quality = 0.308, support = 0.921, residual support = 0.835:
HB THR 10 - HN THR 2 25.000% * 60.4586% (0.35 1.13 1.13) = 60.459% kept
HA ASP- 105 - HN THR 2 25.000% * 29.8657% (0.27 0.71 0.50) = 29.866% kept
HA TYR 100 - HN THR 2 25.000% * 8.8288% (0.19 0.30 0.02) = 8.829% kept
HA ASP- 112 - HN THR 2 25.000% * 0.8470% (0.27 0.02 0.02) = 0.847%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 984 (4.09, 8.11, 116.10 ppm):
6 chemical-shift based assignments, quality = 0.483, support = 0.818, residual support = 0.484:
HA THR 106 - HN THR 2 16.667% * 48.2079% (0.61 0.98 0.76) = 48.208% kept
HA1 GLY 25 - HN THR 2 16.667% * 19.9481% (0.42 0.58 0.13) = 19.948% kept
HA LYS+ 120 - HN THR 2 16.667% * 12.9505% (0.61 0.26 0.02) = 12.950% kept
HB THR 106 - HN THR 2 16.667% * 11.4062% (0.09 1.48 0.76) = 11.406% kept
HB2 SER 45 - HN THR 2 16.667% * 7.1798% (0.23 0.38 0.02) = 7.180% kept
HA LYS+ 34 - HN THR 2 16.667% * 0.3075% (0.19 0.02 0.02) = 0.307%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 985 (1.12, 8.11, 116.10 ppm):
9 chemical-shift based assignments, quality = 0.573, support = 2.03, residual support = 6.58:
QG2 THR 2 - HN THR 2 11.111% * 47.8529% (0.61 3.00 13.11) = 47.853% kept
QG2 THR 10 - HN THR 2 11.111% * 24.4485% (0.54 1.75 1.13) = 24.448% kept
HB3 LEU 68 - HN THR 2 11.111% * 11.4941% (0.58 0.76 0.02) = 11.494% kept
HG3 ARG+ 78 - HN THR 2 11.111% * 8.9665% (0.58 0.59 0.29) = 8.967% kept
HB3 LYS+ 20 - HN THR 2 11.111% * 4.4703% (0.60 0.29 0.02) = 4.470% kept
QG2 THR 11 - HN THR 2 11.111% * 2.2515% (0.21 0.41 0.02) = 2.252% kept
QG2 THR 14 - HN THR 2 11.111% * 0.3169% (0.61 0.02 0.12) = 0.317%
HG3 LYS+ 20 - HN THR 2 11.111% * 0.1433% (0.27 0.02 0.02) = 0.143%
HG3 LYS+ 32 - HN THR 2 11.111% * 0.0560% (0.11 0.02 0.02) = 0.056%
Peak 986 (8.10, 8.11, 116.10 ppm):
1 diagonal assignment:
HN THR 2 - HN THR 2 (0.60) kept
Peak 987 (4.21, 8.11, 116.10 ppm):
10 chemical-shift based assignments, quality = 0.499, support = 2.27, residual support = 13.2:
O HB THR 2 - HN THR 2 10.000% * 57.6822% (0.61 10.0 1.84 13.11) = 57.682% kept
O HA THR 2 - HN THR 2 10.000% * 35.8277% (0.35 10.0 2.85 13.11) = 35.828% kept
HA GLU- 3 - HN THR 2 10.000% * 6.1871% (0.40 1.0 3.02 15.57) = 6.187% kept
HA LYS+ 92 - HN THR 2 10.000% * 0.0627% (0.61 1.0 0.02 0.02) = 0.063%
HA LYS+ 99 - HN THR 2 10.000% * 0.0627% (0.61 1.0 0.02 0.02) = 0.063%
HB THR 85 - HN THR 2 10.000% * 0.0568% (0.55 1.0 0.02 0.02) = 0.057%
HA ALA 116 - HN THR 2 10.000% * 0.0484% (0.47 1.0 0.02 0.02) = 0.048%
HA1 GLY 76 - HN THR 2 10.000% * 0.0333% (0.32 1.0 0.02 0.02) = 0.033%
HA GLU- 101 - HN THR 2 10.000% * 0.0216% (0.21 1.0 0.02 0.02) = 0.022%
HA THR 85 - HN THR 2 10.000% * 0.0176% (0.17 1.0 0.02 0.02) = 0.018%
Peak 988 (2.05, 8.11, 116.10 ppm):
12 chemical-shift based assignments, quality = 0.315, support = 0.733, residual support = 0.828:
HB2 GLN 56 - HN THR 2 8.333% * 63.8912% (0.35 0.97 1.24) = 63.891% kept
HB ILE 79 - HN THR 2 8.333% * 21.0541% (0.23 0.48 0.15) = 21.054% kept
HG3 GLU- 60 - HN THR 2 8.333% * 3.6062% (0.08 0.23 0.02) = 3.606% kept
HG3 GLN 49 - HN THR 2 8.333% * 2.1434% (0.57 0.02 0.02) = 2.143% kept
QG MET 96 - HN THR 2 8.333% * 1.7745% (0.47 0.02 0.02) = 1.774% kept
HB VAL 97 - HN THR 2 8.333% * 1.5950% (0.42 0.02 0.02) = 1.595% kept
QB MET 18 - HN THR 2 8.333% * 1.2216% (0.32 0.02 0.02) = 1.222% kept
HB2 LEU 31 - HN THR 2 8.333% * 1.2216% (0.32 0.02 0.02) = 1.222% kept
HB VAL 38 - HN THR 2 8.333% * 1.2216% (0.32 0.02 0.02) = 1.222% kept
HB VAL 114 - HN THR 2 8.333% * 1.0410% (0.27 0.02 0.02) = 1.041% kept
QB LYS+ 99 - HN THR 2 8.333% * 0.8715% (0.23 0.02 0.02) = 0.871%
HB VAL 43 - HN THR 2 8.333% * 0.3583% (0.09 0.02 0.02) = 0.358%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 989 (-1.12, 8.11, 116.10 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 990 (8.34, 8.11, 116.10 ppm):
11 chemical-shift based assignments, quality = 0.52, support = 2.23, residual support = 8.86:
T HN GLU- 3 - HN THR 2 9.091% * 54.2441% (0.59 10.00 3.09 15.57) = 54.244% kept
T HN GLN 56 - HN THR 2 9.091% * 26.7965% (0.37 10.00 1.57 1.24) = 26.797% kept
T HN ASP- 105 - HN THR 2 9.091% * 16.9352% (0.55 10.00 0.67 0.50) = 16.935% kept
HN THR 11 - HN THR 2 9.091% * 1.7516% (0.37 1.00 1.03 0.02) = 1.752% kept
HN GLU- 101 - HN THR 2 9.091% * 0.0557% (0.61 1.00 0.02 0.02) = 0.056%
HN ASP- 112 - HN THR 2 9.091% * 0.0557% (0.61 1.00 0.02 0.02) = 0.056%
HN ASP- 83 - HN THR 2 9.091% * 0.0557% (0.61 1.00 0.02 0.02) = 0.056%
HN ASN 88 - HN THR 2 9.091% * 0.0504% (0.55 1.00 0.02 0.02) = 0.050%
HN LEU 28 - HN THR 2 9.091% * 0.0252% (0.27 1.00 0.02 0.02) = 0.025%
HN VAL 39 - HN THR 2 9.091% * 0.0211% (0.23 1.00 0.02 0.02) = 0.021%
HN ASP- 104 - HN THR 2 9.091% * 0.0087% (0.09 1.00 0.02 0.02) = 0.009%
Peak 991 (4.40, 8.11, 116.10 ppm):
10 chemical-shift based assignments, quality = 0.494, support = 0.941, residual support = 0.887:
HA GLN 56 - HN THR 2 10.000% * 71.0502% (0.59 1.11 1.24) = 71.050% kept
HA TYR 107 - HN THR 2 10.000% * 18.9908% (0.23 0.77 0.02) = 18.991% kept
HA ASP- 70 - HN THR 2 10.000% * 4.6033% (0.49 0.09 0.02) = 4.603% kept
HA1 GLY 59 - HN THR 2 10.000% * 1.2499% (0.58 0.02 0.02) = 1.250% kept
HA ASP- 30 - HN THR 2 10.000% * 0.9595% (0.44 0.02 0.02) = 0.960%
HB THR 42 - HN THR 2 10.000% * 0.9076% (0.42 0.02 0.02) = 0.908%
HA SER 113 - HN THR 2 10.000% * 0.6952% (0.32 0.02 0.02) = 0.695%
HA ARG+ 110 - HN THR 2 10.000% * 0.5924% (0.27 0.02 0.02) = 0.592%
HA SER 103 - HN THR 2 10.000% * 0.5432% (0.25 0.02 0.02) = 0.543%
HA LYS+ 58 - HN THR 2 10.000% * 0.4078% (0.19 0.02 0.02) = 0.408%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 992 (8.15, 8.16, 115.93 ppm):
1 diagonal assignment:
HN SER 113 - HN SER 113 (0.82) kept
Peak 993 (4.78, 8.16, 115.93 ppm):
1 chemical-shift based assignment, quality = 0.198, support = 0.0974, residual support = 0.02:
HA GLN 49 - HN SER 113 100.000% *100.0000% (0.20 0.10 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 994 (3.81, 8.16, 115.93 ppm):
5 chemical-shift based assignments, quality = 0.571, support = 1.29, residual support = 5.22:
O QB SER 113 - HN SER 113 20.000% * 99.5350% (0.57 10.0 1.29 5.25) = 99.535% kept
HA LEU 31 - HN SER 113 20.000% * 0.2249% (0.84 1.0 0.02 0.02) = 0.225%
HA2 GLY 108 - HN SER 113 20.000% * 0.1251% (0.47 1.0 0.02 0.02) = 0.125%
HA1 GLY 64 - HN SER 113 20.000% * 0.0734% (0.27 1.0 0.02 0.02) = 0.073%
QB SER 103 - HN SER 113 20.000% * 0.0416% (0.16 1.0 0.02 0.02) = 0.042%
Peak 995 (4.62, 8.16, 115.93 ppm):
6 chemical-shift based assignments, quality = 0.133, support = 1.26, residual support = 2.34:
O HA ASP- 112 - HN SER 113 16.667% * 97.3768% (0.14 10.0 1.29 2.40) = 97.377% kept
HA THR 42 - HN SER 113 16.667% * 0.9238% (0.84 1.0 0.02 0.02) = 0.924%
HA TRP 117 - HN SER 113 16.667% * 0.8758% (0.80 1.0 0.02 0.02) = 0.876%
HA ASP- 15 - HN SER 113 16.667% * 0.4015% (0.36 1.0 0.02 0.02) = 0.401%
HA PRO 17 - HN SER 113 16.667% * 0.2715% (0.25 1.0 0.02 0.02) = 0.272%
HA ASP- 105 - HN SER 113 16.667% * 0.1507% (0.14 1.0 0.02 0.02) = 0.151%
Not enough quality.
Peak unassigned.
Peak 996 (2.66, 8.16, 115.93 ppm):
6 chemical-shift based assignments, quality = 0.856, support = 1.01, residual support = 2.3:
QB ASP- 112 - HN SER 113 16.667% * 95.6166% (0.87 1.06 2.40) = 95.617% kept
QB ASP- 105 - HN SER 113 16.667% * 1.6026% (0.77 0.02 0.02) = 1.603% kept
HB2 ASP- 75 - HN SER 113 16.667% * 1.5432% (0.74 0.02 0.02) = 1.543% kept
HE3 LYS+ 32 - HN SER 113 16.667% * 0.4607% (0.22 0.02 0.02) = 0.461%
QB MET 102 - HN SER 113 16.667% * 0.4113% (0.20 0.02 0.02) = 0.411%
HB3 ASP- 70 - HN SER 113 16.667% * 0.3656% (0.18 0.02 0.02) = 0.366%
Peak 997 (4.39, 8.16, 115.93 ppm):
9 chemical-shift based assignments, quality = 0.702, support = 0.0452, residual support = 0.02:
HA LYS+ 58 - HN SER 113 11.111% * 41.7494% (0.74 0.08 0.02) = 41.749% kept
HA ASP- 30 - HN SER 113 11.111% * 12.3466% (0.88 0.02 0.02) = 12.347% kept
HA ASP- 70 - HN SER 113 11.111% * 12.0217% (0.86 0.02 0.02) = 12.022% kept
HA ARG+ 110 - HN SER 113 11.111% * 11.7836% (0.84 0.02 0.02) = 11.784% kept
HA VAL 4 - HN SER 113 11.111% * 6.0634% (0.43 0.02 0.02) = 6.063% kept
HA GLN 56 - HN SER 113 11.111% * 6.0634% (0.43 0.02 0.02) = 6.063% kept
HA1 GLY 59 - HN SER 113 11.111% * 5.5848% (0.40 0.02 0.02) = 5.585% kept
HB THR 42 - HN SER 113 11.111% * 2.4652% (0.18 0.02 0.02) = 2.465% kept
HB2 SER 67 - HN SER 113 11.111% * 1.9220% (0.14 0.02 0.02) = 1.922% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 998 (7.78, 7.78, 115.55 ppm):
1 diagonal assignment:
HN SER 45 - HN SER 45 (0.86) kept
Peak 999 (3.88, 7.78, 115.55 ppm):
10 chemical-shift based assignments, quality = 0.871, support = 5.18, residual support = 42.6:
O HB3 SER 45 - HN SER 45 10.000% * 89.0540% (0.89 10.0 5.71 47.72) = 89.054% kept
HA LYS+ 33 - HN SER 45 10.000% * 4.4284% (0.70 1.0 1.28 0.59) = 4.428% kept
HB3 SER 67 - HN SER 45 10.000% * 3.2143% (0.84 1.0 0.77 0.02) = 3.214% kept
HB THR 41 - HN SER 45 10.000% * 1.7837% (0.55 1.0 0.65 1.88) = 1.784% kept
HA VAL 38 - HN SER 45 10.000% * 1.2184% (0.63 1.0 0.39 0.02) = 1.218% kept
HA LEU 68 - HN SER 45 10.000% * 0.0891% (0.89 1.0 0.02 0.02) = 0.089%
HA1 GLY 108 - HN SER 45 10.000% * 0.0788% (0.79 1.0 0.02 0.02) = 0.079%
HA VAL 39 - HN SER 45 10.000% * 0.0624% (0.63 1.0 0.02 0.02) = 0.062%
QB SER 95 - HN SER 45 10.000% * 0.0551% (0.55 1.0 0.02 0.02) = 0.055%
HB3 SER 27 - HN SER 45 10.000% * 0.0159% (0.16 1.0 0.02 0.02) = 0.016%
Peak 1000 (4.52, 7.78, 115.55 ppm):
12 chemical-shift based assignments, quality = 0.701, support = 4.8, residual support = 44.1:
O HA SER 45 - HN SER 45 8.333% * 92.2309% (0.70 10.0 5.16 47.72) = 92.231% kept
HA THR 41 - HN SER 45 8.333% * 4.2517% (0.91 1.0 0.70 1.88) = 4.252% kept
HB THR 11 - HN SER 45 8.333% * 1.6948% (0.70 1.0 0.37 0.02) = 1.695% kept
HA ASP- 93 - HN SER 45 8.333% * 1.3493% (0.55 1.0 0.37 0.02) = 1.349% kept
HA PRO 23 - HN SER 45 8.333% * 0.1183% (0.89 1.0 0.02 0.02) = 0.118%
HA LYS+ 20 - HN SER 45 8.333% * 0.0966% (0.73 1.0 0.02 0.02) = 0.097%
HA PHE 91 - HN SER 45 8.333% * 0.0876% (0.66 1.0 0.02 0.02) = 0.088%
HA MET 96 - HN SER 45 8.333% * 0.0587% (0.44 1.0 0.02 0.02) = 0.059%
HA TYR 100 - HN SER 45 8.333% * 0.0372% (0.28 1.0 0.02 0.02) = 0.037%
HA THR 14 - HN SER 45 8.333% * 0.0372% (0.28 1.0 0.02 0.02) = 0.037%
HA ASP- 90 - HN SER 45 8.333% * 0.0211% (0.16 1.0 0.02 0.02) = 0.021%
HB THR 10 - HN SER 45 8.333% * 0.0163% (0.12 1.0 0.02 10.12) = 0.016%
Peak 1001 (7.24, 7.78, 115.55 ppm):
3 chemical-shift based assignments, quality = 0.869, support = 9.8, residual support = 60.9:
HN MET 46 - HN SER 45 33.333% * 98.7343% (0.88 9.93 61.67) = 98.734% kept
HN ASP- 63 - HN SER 45 33.333% * 0.7649% (0.18 0.38 0.02) = 0.765%
QD PHE 16 - HN SER 45 33.333% * 0.5008% (0.23 0.19 0.02) = 0.501%
Peak 1002 (4.09, 7.78, 115.55 ppm):
6 chemical-shift based assignments, quality = 0.587, support = 5.14, residual support = 47.5:
O HB2 SER 45 - HN SER 45 16.667% * 99.5277% (0.59 10.0 5.16 47.72) = 99.528% kept
HA1 GLY 25 - HN SER 45 16.667% * 0.1420% (0.84 1.0 0.02 0.02) = 0.142%
HA LYS+ 120 - HN SER 45 16.667% * 0.1285% (0.76 1.0 0.02 0.02) = 0.129%
HA THR 106 - HN SER 45 16.667% * 0.1285% (0.76 1.0 0.02 0.02) = 0.129%
HB THR 106 - HN SER 45 16.667% * 0.0525% (0.31 1.0 0.02 0.02) = 0.052%
HA LYS+ 34 - HN SER 45 16.667% * 0.0208% (0.12 1.0 0.02 0.12) = 0.021%
Peak 1003 (0.98, 7.78, 115.55 ppm):
5 chemical-shift based assignments, quality = 0.804, support = 6.31, residual support = 12.4:
QG2 VAL 43 - HN SER 45 20.000% * 45.9893% (0.84 8.73 17.37) = 45.989% kept
QG2 THR 10 - HN SER 45 20.000% * 25.5006% (0.90 4.55 10.12) = 25.501% kept
QG2 THR 41 - HN SER 45 20.000% * 19.3737% (0.86 3.59 1.88) = 19.374% kept
QG1 VAL 43 - HN SER 45 20.000% * 8.2899% (0.25 5.23 17.37) = 8.290% kept
QG1 VAL 38 - HN SER 45 20.000% * 0.8465% (0.18 0.75 0.02) = 0.847%
Peak 1004 (3.71, 7.78, 115.55 ppm):
2 chemical-shift based assignments, quality = 0.485, support = 5.78, residual support = 14.4:
HA VAL 43 - HN SER 45 50.000% * 82.3830% (0.52 6.56 17.37) = 82.383% kept
HA2 GLY 59 - HN SER 45 50.000% * 17.6170% (0.34 2.12 0.56) = 17.617% kept
Peak 1005 (8.03, 7.78, 115.55 ppm):
5 chemical-shift based assignments, quality = 0.836, support = 9.33, residual support = 39.4:
T HN ASP- 44 - HN SER 45 20.000% * 99.3669% (0.84 10.00 9.39 39.66) = 99.367% kept
HN ALA 24 - HN SER 45 20.000% * 0.2872% (0.20 1.00 0.24 0.02) = 0.287%
HN LYS+ 92 - HN SER 45 20.000% * 0.2804% (0.55 1.00 0.09 0.02) = 0.280%
HN LYS+ 109 - HN SER 45 20.000% * 0.0443% (0.37 1.00 0.02 0.02) = 0.044%
HN VAL 114 - HN SER 45 20.000% * 0.0213% (0.18 1.00 0.02 0.02) = 0.021%
Peak 1006 (1.20, 7.78, 115.55 ppm):
5 chemical-shift based assignments, quality = 0.533, support = 3.63, residual support = 7.81:
QG2 THR 10 - HN SER 45 20.000% * 47.9295% (0.62 4.55 10.12) = 47.930% kept
QG2 THR 42 - HN SER 45 20.000% * 28.2553% (0.48 3.48 3.96) = 28.255% kept
QG2 THR 85 - HN SER 45 20.000% * 11.3713% (0.20 3.31 16.13) = 11.371% kept
HG13 ILE 48 - HN SER 45 20.000% * 9.7182% (0.66 0.87 0.10) = 9.718% kept
QG LYS+ 118 - HN SER 45 20.000% * 2.7257% (0.44 0.36 0.02) = 2.726% kept
Peak 1007 (2.58, 7.78, 115.55 ppm):
7 chemical-shift based assignments, quality = 0.35, support = 5.08, residual support = 29.4:
HB3 ASP- 44 - HN SER 45 14.286% * 74.1724% (0.28 6.68 39.66) = 74.172% kept
HB3 ASP- 93 - HN SER 45 14.286% * 13.4825% (0.55 0.62 0.02) = 13.483% kept
HB3 HIS 80 - HN SER 45 14.286% * 8.6810% (0.48 0.46 0.02) = 8.681% kept
QG MET 18 - HN SER 45 14.286% * 2.7582% (0.91 0.08 0.02) = 2.758% kept
HB3 TYR 5 - HN SER 45 14.286% * 0.5496% (0.70 0.02 0.02) = 0.550%
HB3 ASP- 75 - HN SER 45 14.286% * 0.2453% (0.31 0.02 0.02) = 0.245%
HB3 ASP- 6 - HN SER 45 14.286% * 0.1110% (0.14 0.02 0.02) = 0.111%
Peak 1008 (2.01, 7.78, 115.55 ppm):
15 chemical-shift based assignments, quality = 0.847, support = 3.64, residual support = 44.3:
HG3 MET 46 - HN SER 45 6.667% * 71.7383% (0.91 4.88 61.67) = 71.738% kept
HB3 LYS+ 34 - HN SER 45 6.667% * 9.2575% (0.89 0.64 0.12) = 9.258% kept
HB2 GLU- 19 - HN SER 45 6.667% * 5.5273% (0.59 0.58 0.02) = 5.527% kept
HB ILE 9 - HN SER 45 6.667% * 4.2793% (0.82 0.32 0.14) = 4.279% kept
HG3 GLU- 60 - HN SER 45 6.667% * 3.1852% (0.88 0.22 0.02) = 3.185% kept
QB MET 18 - HN SER 45 6.667% * 2.6451% (0.48 0.34 0.02) = 2.645% kept
HG3 GLN 49 - HN SER 45 6.667% * 2.1462% (0.16 0.83 0.90) = 2.146% kept
QG MET 102 - HN SER 45 6.667% * 0.2359% (0.73 0.02 0.02) = 0.236%
QB LYS+ 99 - HN SER 45 6.667% * 0.2023% (0.63 0.02 0.02) = 0.202%
HB ILE 79 - HN SER 45 6.667% * 0.2023% (0.63 0.02 0.02) = 0.202%
HB VAL 114 - HN SER 45 6.667% * 0.1787% (0.55 0.02 0.02) = 0.179%
HB3 MET 26 - HN SER 45 6.667% * 0.1550% (0.48 0.02 0.02) = 0.155%
HB VAL 97 - HN SER 45 6.667% * 0.1106% (0.34 0.02 0.02) = 0.111%
QG MET 96 - HN SER 45 6.667% * 0.0909% (0.28 0.02 0.02) = 0.091%
HG2 PRO 17 - HN SER 45 6.667% * 0.0454% (0.14 0.02 0.02) = 0.045%
Peak 1009 (5.10, 7.78, 115.55 ppm):
2 chemical-shift based assignments, quality = 0.691, support = 5.37, residual support = 60.3:
HA MET 46 - HN SER 45 50.000% * 97.8572% (0.70 5.48 61.67) = 97.857% kept
HA THR 11 - HN SER 45 50.000% * 2.1428% (0.41 0.20 0.02) = 2.143% kept
Peak 1010 (8.90, 7.78, 115.55 ppm):
2 chemical-shift based assignments, quality = 0.807, support = 6.41, residual support = 17.0:
HN VAL 43 - HN SER 45 50.000% * 97.9095% (0.82 6.54 17.37) = 97.910% kept
HN LEU 7 - HN SER 45 50.000% * 2.0905% (0.31 0.37 0.02) = 2.090% kept
Peak 1011 (4.40, 7.78, 115.55 ppm):
10 chemical-shift based assignments, quality = 0.698, support = 2.94, residual support = 3.31:
HB THR 42 - HN SER 45 10.000% * 81.5529% (0.70 3.52 3.96) = 81.553% kept
HA1 GLY 59 - HN SER 45 10.000% * 14.1533% (0.89 0.48 0.56) = 14.153% kept
HA LYS+ 58 - HN SER 45 10.000% * 1.6956% (0.23 0.22 0.02) = 1.696% kept
HA GLN 56 - HN SER 45 10.000% * 0.6015% (0.90 0.02 0.02) = 0.602%
HA ASP- 70 - HN SER 45 10.000% * 0.4407% (0.66 0.02 0.02) = 0.441%
HA ASP- 30 - HN SER 45 10.000% * 0.3926% (0.59 0.02 0.02) = 0.393%
HA SER 113 - HN SER 45 10.000% * 0.3681% (0.55 0.02 0.02) = 0.368%
HA SER 103 - HN SER 45 10.000% * 0.2954% (0.44 0.02 0.02) = 0.295%
HA TYR 107 - HN SER 45 10.000% * 0.2721% (0.41 0.02 0.02) = 0.272%
HA ARG+ 110 - HN SER 45 10.000% * 0.2278% (0.34 0.02 0.02) = 0.228%
Peak 1012 (4.78, 7.78, 115.55 ppm):
1 chemical-shift based assignment, quality = 0.281, support = 0.903, residual support = 0.903:
HA GLN 49 - HN SER 45 100.000% *100.0000% (0.28 0.90 0.90) = 100.000% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1013 (4.77, 8.23, 115.00 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1014 (4.36, 8.23, 115.00 ppm):
10 chemical-shift based assignments, quality = 0.381, support = 0.94, residual support = 0.725:
O HA ARG+ 110 - HN THR 111 10.000% * 87.2798% (0.36 10.0 1.00 0.83) = 87.280% kept
HA LYS+ 58 - HN THR 111 10.000% * 8.7961% (0.50 1.0 0.73 0.02) = 8.796% kept
HB2 SER 67 - HN THR 111 10.000% * 2.2083% (0.86 1.0 0.11 0.02) = 2.208% kept
HA LYS+ 69 - HN THR 111 10.000% * 0.5706% (0.22 1.0 0.11 0.02) = 0.571%
HA VAL 4 - HN THR 111 10.000% * 0.3808% (0.80 1.0 0.02 0.02) = 0.381%
HA ALA 65 - HN THR 111 10.000% * 0.3245% (0.68 1.0 0.02 0.02) = 0.324%
HA ASN 29 - HN THR 111 10.000% * 0.1594% (0.33 1.0 0.02 0.02) = 0.159%
HA LYS+ 66 - HN THR 111 10.000% * 0.1311% (0.27 1.0 0.02 0.02) = 0.131%
HA ASP- 30 - HN THR 111 10.000% * 0.0840% (0.18 1.0 0.02 0.02) = 0.084%
HA ASP- 70 - HN THR 111 10.000% * 0.0655% (0.14 1.0 0.02 0.02) = 0.066%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1015 (8.23, 8.23, 115.00 ppm):
1 diagonal assignment:
HN THR 111 - HN THR 111 (0.89) kept
Peak 1016 (1.57, 8.69, 114.78 ppm):
12 chemical-shift based assignments, quality = 0.305, support = 2.93, residual support = 19.4:
QD LYS+ 69 - HN SER 67 8.333% * 31.6975% (0.43 2.73 19.40) = 31.697% kept
QD LYS+ 58 - HN SER 67 8.333% * 17.6381% (0.38 1.72 1.07) = 17.638% kept
HB3 LYS+ 69 - HN SER 67 8.333% * 16.0318% (0.19 3.19 19.40) = 16.032% kept
QD LYS+ 66 - HN SER 67 8.333% * 15.8596% (0.09 6.77 62.00) = 15.860% kept
HB3 LYS+ 58 - HN SER 67 8.333% * 10.2318% (0.25 1.50 1.07) = 10.232% kept
HG3 LYS+ 34 - HN SER 67 8.333% * 5.0199% (0.46 0.41 0.02) = 5.020% kept
HB2 LEU 57 - HN SER 67 8.333% * 2.2025% (0.28 0.29 0.02) = 2.203% kept
HB3 GLN 49 - HN SER 67 8.333% * 0.8022% (0.10 0.30 0.02) = 0.802%
HG2 ARG+ 47 - HN SER 67 8.333% * 0.1944% (0.36 0.02 0.02) = 0.194%
QB ARG+ 115 - HN SER 67 8.333% * 0.1732% (0.32 0.02 0.02) = 0.173%
HD3 LYS+ 20 - HN SER 67 8.333% * 0.0744% (0.14 0.02 0.02) = 0.074%
HG LEU 61 - HN SER 67 8.333% * 0.0744% (0.14 0.02 0.02) = 0.074%
Peak 1017 (1.78, 8.69, 114.78 ppm):
7 chemical-shift based assignments, quality = 0.468, support = 5.82, residual support = 51.7:
HB3 LYS+ 66 - HN SER 67 14.286% * 81.7106% (0.50 6.85 62.00) = 81.711% kept
QD1 LEU 71 - HN SER 67 14.286% * 8.0642% (0.14 2.43 12.56) = 8.064% kept
HD2 LYS+ 20 - HN SER 67 14.286% * 3.6706% (0.50 0.31 0.02) = 3.671% kept
QB GLU- 3 - HN SER 67 14.286% * 3.2477% (0.43 0.31 0.02) = 3.248% kept
HB2 LEU 61 - HN SER 67 14.286% * 3.1940% (0.47 0.28 0.02) = 3.194% kept
QB LYS+ 109 - HN SER 67 14.286% * 0.0596% (0.13 0.02 0.02) = 0.060%
QB ARG+ 78 - HN SER 67 14.286% * 0.0533% (0.11 0.02 0.02) = 0.053%
Peak 1018 (2.63, 8.69, 114.78 ppm):
8 chemical-shift based assignments, quality = 0.46, support = 2.55, residual support = 20.8:
HB3 ASP- 70 - HN SER 67 12.500% * 90.6304% (0.50 2.75 22.83) = 90.630% kept
QB ASN 29 - HN SER 67 12.500% * 7.1485% (0.14 0.77 1.22) = 7.149% kept
HE3 LYS+ 32 - HN SER 67 12.500% * 0.6656% (0.50 0.02 0.02) = 0.666%
QB MET 102 - HN SER 67 12.500% * 0.6641% (0.50 0.02 0.02) = 0.664%
QB ASP- 105 - HN SER 67 12.500% * 0.3502% (0.26 0.02 0.02) = 0.350%
QB ASP- 112 - HN SER 67 12.500% * 0.2270% (0.17 0.02 0.02) = 0.227%
QE LYS+ 99 - HN SER 67 12.500% * 0.1660% (0.13 0.02 0.02) = 0.166%
HB3 ASP- 6 - HN SER 67 12.500% * 0.1482% (0.11 0.02 0.02) = 0.148%
Peak 1019 (3.88, 8.69, 114.78 ppm):
10 chemical-shift based assignments, quality = 0.476, support = 5.99, residual support = 40.5:
O HB3 SER 67 - HN SER 67 10.000% * 75.0225% (0.47 10.0 6.01 41.64) = 75.022% kept
HA LEU 68 - HN SER 67 10.000% * 24.0877% (0.50 1.0 6.13 38.48) = 24.088% kept
HB THR 41 - HN SER 67 10.000% * 0.3334% (0.32 1.0 0.13 0.02) = 0.333%
HA LYS+ 33 - HN SER 67 10.000% * 0.2343% (0.36 1.0 0.08 0.13) = 0.234%
HB3 SER 45 - HN SER 67 10.000% * 0.0786% (0.50 1.0 0.02 0.02) = 0.079%
HA1 GLY 108 - HN SER 67 10.000% * 0.0711% (0.45 1.0 0.02 0.02) = 0.071%
HA VAL 39 - HN SER 67 10.000% * 0.0576% (0.36 1.0 0.02 0.02) = 0.058%
QB SER 95 - HN SER 67 10.000% * 0.0513% (0.32 1.0 0.02 0.02) = 0.051%
HA VAL 38 - HN SER 67 10.000% * 0.0513% (0.32 1.0 0.02 0.02) = 0.051%
HB3 SER 27 - HN SER 67 10.000% * 0.0122% (0.08 1.0 0.02 0.02) = 0.012%
Peak 1020 (4.34, 8.69, 114.78 ppm):
9 chemical-shift based assignments, quality = 0.422, support = 5.53, residual support = 45.0:
O HA LYS+ 66 - HN SER 67 11.111% * 51.0890% (0.50 10.0 6.62 62.00) = 51.089% kept
O HB2 SER 67 - HN SER 67 11.111% * 27.1190% (0.26 10.0 5.32 41.64) = 27.119% kept
HA LYS+ 69 - HN SER 67 11.111% * 9.2510% (0.48 1.0 3.72 19.40) = 9.251% kept
HA ALA 65 - HN SER 67 11.111% * 7.9920% (0.40 1.0 3.87 1.81) = 7.992% kept
HA ASN 29 - HN SER 67 11.111% * 3.8322% (0.50 1.0 1.49 1.22) = 3.832% kept
HA ASP- 75 - HN SER 67 11.111% * 0.6672% (0.30 1.0 0.43 0.28) = 0.667%
HA SER 95 - HN SER 67 11.111% * 0.0212% (0.21 1.0 0.02 0.02) = 0.021%
HA ASP- 55 - HN SER 67 11.111% * 0.0193% (0.19 1.0 0.02 0.02) = 0.019%
HA VAL 4 - HN SER 67 11.111% * 0.0090% (0.09 1.0 0.02 0.02) = 0.009%
Peak 1021 (5.30, 8.69, 114.78 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1022 (8.26, 8.69, 114.78 ppm):
6 chemical-shift based assignments, quality = 0.482, support = 7.0, residual support = 22.4:
T HN ASP- 70 - HN SER 67 16.667% * 98.1602% (0.49 10.00 7.13 22.83) = 98.160% kept
HN ASP- 52 - HN SER 67 16.667% * 0.9282% (0.22 1.00 0.41 0.02) = 0.928%
HN ASP- 90 - HN SER 67 16.667% * 0.8239% (0.42 1.00 0.20 0.02) = 0.824%
HN ASP- 55 - HN SER 67 16.667% * 0.0376% (0.19 1.00 0.02 0.02) = 0.038%
HN SER 103 - HN SER 67 16.667% * 0.0278% (0.14 1.00 0.02 0.02) = 0.028%
HN THR 111 - HN SER 67 16.667% * 0.0223% (0.11 1.00 0.02 0.02) = 0.022%
Peak 1023 (8.68, 8.69, 114.78 ppm):
1 diagonal assignment:
HN SER 67 - HN SER 67 (0.46) kept
Peak 1024 (4.67, 8.69, 114.78 ppm):
7 chemical-shift based assignments, quality = 0.299, support = 5.09, residual support = 39.7:
O HA SER 67 - HN SER 67 14.286% * 95.4335% (0.30 10.0 5.32 41.64) = 95.433% kept
HA SER 27 - HN SER 67 14.286% * 2.6748% (0.34 1.0 0.49 0.02) = 2.675% kept
HA ASP- 63 - HN SER 67 14.286% * 0.8953% (0.08 1.0 0.74 0.02) = 0.895%
HA ASN 88 - HN SER 67 14.286% * 0.6967% (0.11 1.0 0.40 0.11) = 0.697%
HA MET 18 - HN SER 67 14.286% * 0.1452% (0.46 1.0 0.02 0.02) = 0.145%
HA LEU 61 - HN SER 67 14.286% * 0.0954% (0.30 1.0 0.02 0.02) = 0.095%
HA ARG+ 47 - HN SER 67 14.286% * 0.0591% (0.19 1.0 0.02 0.02) = 0.059%
Peak 1025 (7.38, 8.69, 114.78 ppm):
2 chemical-shift based assignments, quality = 0.493, support = 7.94, residual support = 60.9:
HN LYS+ 66 - HN SER 67 50.000% * 98.1943% (0.50 8.07 62.00) = 98.194% kept
QE PHE 16 - HN SER 67 50.000% * 1.8057% (0.08 0.96 0.12) = 1.806% kept
Peak 1026 (1.41, 8.69, 114.78 ppm):
8 chemical-shift based assignments, quality = 0.438, support = 4.53, residual support = 30.9:
HG3 LYS+ 66 - HN SER 67 12.500% * 48.3505% (0.46 6.42 62.00) = 48.351% kept
QB ALA 65 - HN SER 67 12.500% * 26.7907% (0.48 3.40 1.81) = 26.791% kept
HB3 LYS+ 58 - HN SER 67 12.500% * 11.6337% (0.48 1.50 1.07) = 11.634% kept
QG2 THR 10 - HN SER 67 12.500% * 6.1742% (0.08 4.56 3.97) = 6.174% kept
HG2 LYS+ 58 - HN SER 67 12.500% * 6.0050% (0.40 0.92 1.07) = 6.005% kept
HB2 ARG+ 74 - HN SER 67 12.500% * 0.9052% (0.26 0.21 0.02) = 0.905%
QB ALA 13 - HN SER 67 12.500% * 0.1121% (0.34 0.02 0.02) = 0.112%
QG LYS+ 119 - HN SER 67 12.500% * 0.0286% (0.09 0.02 0.02) = 0.029%
Peak 1027 (2.92, 8.69, 114.78 ppm):
12 chemical-shift based assignments, quality = 0.378, support = 2.69, residual support = 9.97:
HB2 ASP- 70 - HN SER 67 8.333% * 42.5327% (0.45 4.31 22.83) = 42.533% kept
HE3 LYS+ 58 - HN SER 67 8.333% * 16.5543% (0.28 2.66 1.07) = 16.554% kept
HB3 PHE 16 - HN SER 67 8.333% * 9.3537% (0.48 0.88 0.12) = 9.354% kept
HE2 LYS+ 33 - HN SER 67 8.333% * 8.2010% (0.28 1.32 0.13) = 8.201% kept
HB2 ASP- 30 - HN SER 67 8.333% * 6.9656% (0.45 0.71 0.02) = 6.966% kept
HB2 PHE 51 - HN SER 67 8.333% * 6.9541% (0.17 1.85 0.11) = 6.954% kept
HB2 ASP- 63 - HN SER 67 8.333% * 4.2172% (0.45 0.43 0.02) = 4.217% kept
HG2 MET 26 - HN SER 67 8.333% * 2.0978% (0.09 1.09 2.52) = 2.098% kept
HD3 ARG+ 74 - HN SER 67 8.333% * 1.5010% (0.32 0.21 0.02) = 1.501% kept
HB3 TYR 107 - HN SER 67 8.333% * 1.2711% (0.15 0.37 0.02) = 1.271% kept
HE3 LYS+ 33 - HN SER 67 8.333% * 0.2764% (0.15 0.08 0.13) = 0.276%
HB2 ASP- 54 - HN SER 67 8.333% * 0.0751% (0.17 0.02 0.02) = 0.075%
Peak 1028 (8.53, 8.69, 114.78 ppm):
1 chemical-shift based assignment, quality = 0.497, support = 0.642, residual support = 0.912:
HN TYR 22 - HN SER 67 100.000% *100.0000% (0.50 0.64 0.91) = 100.000% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1029 (1.92, 8.69, 114.78 ppm):
6 chemical-shift based assignments, quality = 0.339, support = 5.79, residual support = 47.0:
HB2 LYS+ 66 - HN SER 67 16.667% * 71.2903% (0.36 7.15 62.00) = 71.290% kept
HB2 LEU 71 - HN SER 67 16.667% * 22.0227% (0.26 3.05 12.56) = 22.023% kept
HB3 GLU- 19 - HN SER 67 16.667% * 3.3312% (0.42 0.29 0.02) = 3.331% kept
HB3 LYS+ 33 - HN SER 67 16.667% * 2.8575% (0.24 0.43 0.13) = 2.858% kept
HB3 GLN 56 - HN SER 67 16.667% * 0.2690% (0.49 0.02 0.02) = 0.269%
QB GLU- 94 - HN SER 67 16.667% * 0.2292% (0.42 0.02 0.02) = 0.229%
Peak 1030 (8.44, 8.69, 114.78 ppm):
5 chemical-shift based assignments, quality = 0.425, support = 7.23, residual support = 18.7:
T HN LYS+ 69 - HN SER 67 20.000% * 96.5367% (0.43 10.00 7.45 19.40) = 96.537% kept
HN GLU- 89 - HN SER 67 20.000% * 2.8630% (0.19 1.00 1.37 0.27) = 2.863% kept
HN ASP- 15 - HN SER 67 20.000% * 0.5350% (0.47 1.00 0.10 0.02) = 0.535%
HN ALA 13 - HN SER 67 20.000% * 0.0343% (0.15 1.00 0.02 0.02) = 0.034%
HN SER 95 - HN SER 67 20.000% * 0.0309% (0.14 1.00 0.02 0.02) = 0.031%
Peak 1031 (7.34, 7.96, 114.55 ppm):
5 chemical-shift based assignments, quality = 0.482, support = 3.75, residual support = 113.6:
O HD22 ASN 12 - HD21 ASN 12 20.000% * 88.6703% (0.50 10.0 3.90 127.28) = 88.670% kept
HN VAL 38 - HD21 ASN 12 20.000% * 5.6660% (0.58 1.0 1.11 0.74) = 5.666% kept
HN THR 14 - HD21 ASN 12 20.000% * 4.9496% (0.12 1.0 4.71 14.89) = 4.950% kept
HN THR 41 - HD21 ASN 12 20.000% * 0.6290% (0.43 1.0 0.16 1.60) = 0.629%
QE PHE 16 - HD21 ASN 12 20.000% * 0.0850% (0.48 1.0 0.02 0.19) = 0.085%
Peak 1032 (7.98, 7.96, 114.55 ppm):
1 diagonal assignment:
HD21 ASN 12 - HD21 ASN 12 (0.54) kept
Peak 1033 (3.09, 7.96, 114.55 ppm):
4 chemical-shift based assignments, quality = 0.31, support = 4.85, residual support = 123.0:
O HB2 ASN 12 - HD21 ASN 12 25.000% * 96.6266% (0.31 10.0 4.99 127.28) = 96.627% kept
HB2 PHE 91 - HD21 ASN 12 25.000% * 2.8242% (0.20 1.0 0.90 1.08) = 2.824% kept
HD2 ARG+ 47 - HD21 ASN 12 25.000% * 0.4866% (0.18 1.0 0.17 0.02) = 0.487%
HA VAL 73 - HD21 ASN 12 25.000% * 0.0626% (0.20 1.0 0.02 0.02) = 0.063%
Peak 1035 (2.82, 7.96, 114.55 ppm):
1 chemical-shift based assignment, quality = 0.537, support = 5.02, residual support = 127.3:
O HB3 ASN 12 - HD21 ASN 12 100.000% *100.0000% (0.54 10.0 5.02 127.28) = 100.000% kept
Peak 1037 (0.66, 7.96, 114.55 ppm):
4 chemical-shift based assignments, quality = 0.337, support = 2.33, residual support = 6.12:
QG2 THR 10 - HD21 ASN 12 25.000% * 44.1891% (0.14 4.40 13.33) = 44.189% kept
QD1 LEU 31 - HD21 ASN 12 25.000% * 31.9460% (0.59 0.73 0.58) = 31.946% kept
QG1 VAL 4 - HD21 ASN 12 25.000% * 13.2336% (0.18 0.97 0.23) = 13.234% kept
QD1 ILE 48 - HD21 ASN 12 25.000% * 10.6312% (0.59 0.24 0.13) = 10.631% kept
Peak 1038 (7.95, 7.34, 114.66 ppm):
2 chemical-shift based assignments, quality = 0.269, support = 3.68, residual support = 118.5:
O T HD21 ASN 12 - HD22 ASN 12 50.000% * 93.0723% (0.25 10.0 10.00 3.90 127.28) = 93.072% kept
HN TRP 117 - HD22 ASN 12 50.000% * 6.9277% (0.50 1.0 1.00 0.75 0.77) = 6.928% kept
Peak 1039 (3.08, 7.34, 114.66 ppm):
5 chemical-shift based assignments, quality = 0.461, support = 3.76, residual support = 123.7:
O HB2 ASN 12 - HD22 ASN 12 20.000% * 97.1964% (0.46 10.0 3.85 127.28) = 97.196% kept
HB2 PHE 91 - HD22 ASN 12 20.000% * 2.3574% (0.38 1.0 0.60 1.08) = 2.357% kept
HE2 LYS+ 34 - HD22 ASN 12 20.000% * 0.3550% (0.19 1.0 0.17 0.02) = 0.355%
HD2 ARG+ 47 - HD22 ASN 12 20.000% * 0.0744% (0.36 1.0 0.02 0.02) = 0.074%
HB2 TYR 107 - HD22 ASN 12 20.000% * 0.0167% (0.08 1.0 0.02 0.02) = 0.017%
Peak 1040 (0.68, 7.34, 114.66 ppm):
8 chemical-shift based assignments, quality = 0.25, support = 4.18, residual support = 21.1:
QG1 VAL 82 - HD22 ASN 12 12.500% * 64.4194% (0.31 5.00 28.00) = 64.419% kept
QG2 THR 10 - HD22 ASN 12 12.500% * 22.4275% (0.14 3.79 13.33) = 22.427% kept
QD1 LEU 31 - HD22 ASN 12 12.500% * 6.2897% (0.14 1.06 0.58) = 6.290% kept
QD1 ILE 48 - HD22 ASN 12 12.500% * 3.5756% (0.09 0.96 0.13) = 3.576% kept
QD1 LEU 57 - HD22 ASN 12 12.500% * 1.3726% (0.10 0.33 0.02) = 1.373% kept
QD1 ILE 79 - HD22 ASN 12 12.500% * 1.0571% (0.10 0.25 0.02) = 1.057% kept
QG2 VAL 4 - HD22 ASN 12 12.500% * 0.7635% (0.10 0.18 0.23) = 0.763%
QG2 VAL 73 - HD22 ASN 12 12.500% * 0.0946% (0.12 0.02 0.02) = 0.095%
Peak 1041 (2.82, 7.34, 114.66 ppm):
1 chemical-shift based assignment, quality = 0.5, support = 3.89, residual support = 127.3:
O HB3 ASN 12 - HD22 ASN 12 100.000% *100.0000% (0.50 10.0 3.89 127.28) = 100.000% kept
Peak 1042 (7.34, 7.34, 114.66 ppm):
1 diagonal assignment:
HD22 ASN 12 - HD22 ASN 12 (0.29) kept
Peak 1043 (2.44, 7.34, 114.66 ppm):
3 chemical-shift based assignments, quality = 0.386, support = 2.94, residual support = 9.84:
HB3 ASP- 83 - HD22 ASN 12 33.333% * 52.8220% (0.46 2.73 11.13) = 52.822% kept
HG3 MET 26 - HD22 ASN 12 33.333% * 43.7602% (0.31 3.34 9.03) = 43.760% kept
HB3 ASP- 90 - HD22 ASN 12 33.333% * 3.4178% (0.08 1.03 0.31) = 3.418% kept
Peak 1044 (4.80, 7.34, 114.66 ppm):
1 chemical-shift based assignment, quality = 0.5, support = 0.987, residual support = 3.09:
HA GLN 49 - HD22 ASN 12 100.000% *100.0000% (0.50 0.99 3.09) = 100.000% kept
Peak 1045 (4.27, 7.34, 114.66 ppm):
8 chemical-shift based assignments, quality = 0.269, support = 1.5, residual support = 3.52:
HB2 SER 27 - HD22 ASN 12 12.500% * 32.2447% (0.13 3.10 5.94) = 32.245% kept
HA LEU 35 - HD22 ASN 12 12.500% * 23.9883% (0.52 0.58 0.26) = 23.988% kept
HA MET 26 - HD22 ASN 12 12.500% * 16.5733% (0.13 1.60 9.03) = 16.573% kept
HA THR 111 - HD22 ASN 12 12.500% * 10.9378% (0.36 0.38 0.02) = 10.938% kept
HA LYS+ 109 - HD22 ASN 12 12.500% * 8.7467% (0.25 0.43 0.42) = 8.747% kept
HA LEU 71 - HD22 ASN 12 12.500% * 6.4974% (0.31 0.26 0.02) = 6.497% kept
HB THR 62 - HD22 ASN 12 12.500% * 0.8040% (0.50 0.02 0.02) = 0.804%
HA GLU- 94 - HD22 ASN 12 12.500% * 0.2077% (0.13 0.02 0.02) = 0.208%
Peak 1047 (0.85, 7.34, 114.66 ppm):
13 chemical-shift based assignments, quality = 0.433, support = 2.11, residual support = 5.84:
QG2 THR 10 - HD22 ASN 12 7.692% * 28.1374% (0.39 3.79 13.33) = 28.137% kept
QD1 LEU 68 - HD22 ASN 12 7.692% * 23.7967% (0.52 2.39 6.42) = 23.797% kept
QD2 LEU 37 - HD22 ASN 12 7.692% * 15.5821% (0.51 1.58 2.26) = 15.582% kept
QG2 VAL 39 - HD22 ASN 12 7.692% * 9.8288% (0.40 1.29 2.04) = 9.829% kept
QG1 VAL 84 - HD22 ASN 12 7.692% * 4.8549% (0.43 0.58 0.02) = 4.855% kept
QD1 ILE 9 - HD22 ASN 12 7.692% * 3.3637% (0.46 0.38 0.02) = 3.364% kept
QG2 ILE 9 - HD22 ASN 12 7.692% * 3.3370% (0.42 0.42 0.02) = 3.337% kept
QD1 LEU 50 - HD22 ASN 12 7.692% * 3.2795% (0.42 0.41 0.11) = 3.279% kept
QG2 VAL 84 - HD22 ASN 12 7.692% * 3.0135% (0.27 0.57 0.02) = 3.014% kept
QG2 ILE 79 - HD22 ASN 12 7.692% * 2.8651% (0.25 0.59 0.02) = 2.865% kept
HG LEU 71 - HD22 ASN 12 7.692% * 1.2171% (0.18 0.36 0.02) = 1.217% kept
QD1 LEU 7 - HD22 ASN 12 7.692% * 0.6893% (0.29 0.12 0.02) = 0.689%
QG1 VAL 114 - HD22 ASN 12 7.692% * 0.0349% (0.09 0.02 0.02) = 0.035%
Peak 1049 (3.91, 7.34, 114.66 ppm):
6 chemical-shift based assignments, quality = 0.443, support = 2.28, residual support = 3.2:
HB3 SER 27 - HD22 ASN 12 16.667% * 48.9092% (0.49 3.36 5.94) = 48.909% kept
HD3 PRO 23 - HD22 ASN 12 16.667% * 19.8407% (0.46 1.44 0.83) = 19.841% kept
HA2 GLY 76 - HD22 ASN 12 16.667% * 14.1161% (0.48 0.99 0.41) = 14.116% kept
HA VAL 38 - HD22 ASN 12 16.667% * 10.0342% (0.21 1.59 0.74) = 10.034% kept
QA GLY 86 - HD22 ASN 12 16.667% * 6.9948% (0.31 0.75 0.02) = 6.995% kept
HA LYS+ 33 - HD22 ASN 12 16.667% * 0.1049% (0.18 0.02 0.02) = 0.105%
Peak 1050 (4.58, 8.10, 114.21 ppm):
3 chemical-shift based assignments, quality = 0.741, support = 2.73, residual support = 9.15:
O HA ASP- 105 - HN THR 106 33.333% * 99.8747% (0.74 10.0 2.73 9.16) = 99.875% kept
HA ASP- 112 - HN THR 106 33.333% * 0.0999% (0.74 1.0 0.02 0.02) = 0.100%
HA TRP 117 - HN THR 106 33.333% * 0.0254% (0.19 1.0 0.02 0.02) = 0.025%
Peak 1051 (8.10, 8.10, 114.21 ppm):
1 diagonal assignment:
HN THR 106 - HN THR 106 (0.74) kept
Peak 1052 (4.78, 8.10, 114.21 ppm):
1 chemical-shift based assignment, quality = 0.102, support = 0.02, residual support = 0.02:
HA GLN 49 - HN THR 106 100.000% *100.0000% (0.10 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1053 (4.08, 8.10, 114.21 ppm):
6 chemical-shift based assignments, quality = 0.443, support = 2.33, residual support = 13.5:
O HB THR 106 - HN THR 106 16.667% * 49.8871% (0.43 10.0 2.80 13.58) = 49.887% kept
O HA THR 106 - HN THR 106 16.667% * 49.8729% (0.46 10.0 1.87 13.58) = 49.873% kept
HA1 GLY 25 - HN THR 106 16.667% * 0.0881% (0.76 1.0 0.02 0.02) = 0.088%
HB2 SER 45 - HN THR 106 16.667% * 0.0764% (0.66 1.0 0.02 0.02) = 0.076%
HA LYS+ 120 - HN THR 106 16.667% * 0.0534% (0.46 1.0 0.02 0.02) = 0.053%
HA1 GLY 40 - HN THR 106 16.667% * 0.0220% (0.19 1.0 0.02 0.02) = 0.022%
Peak 1054 (1.01, 8.10, 114.21 ppm):
5 chemical-shift based assignments, quality = 0.718, support = 2.8, residual support = 12.9:
QG2 THR 106 - HN THR 106 20.000% * 94.9168% (0.73 2.94 13.58) = 94.917% kept
QG2 THR 62 - HN THR 106 20.000% * 3.3714% (0.74 0.10 0.02) = 3.371% kept
QG2 THR 10 - HN THR 106 20.000% * 0.6683% (0.76 0.02 0.02) = 0.668%
QG1 VAL 38 - HN THR 106 20.000% * 0.5582% (0.63 0.02 0.02) = 0.558%
QG1 VAL 43 - HN THR 106 20.000% * 0.4853% (0.55 0.02 0.02) = 0.485%
Peak 1055 (2.65, 8.10, 114.21 ppm):
6 chemical-shift based assignments, quality = 0.708, support = 2.65, residual support = 8.6:
QB ASP- 105 - HN THR 106 16.667% * 93.9311% (0.74 2.81 9.16) = 93.931% kept
HB3 ASP- 70 - HN THR 106 16.667% * 4.4128% (0.26 0.38 0.02) = 4.413% kept
QB ASP- 112 - HN THR 106 16.667% * 0.6770% (0.75 0.02 0.02) = 0.677%
HB2 ASP- 75 - HN THR 106 16.667% * 0.4419% (0.49 0.02 0.02) = 0.442%
HE3 LYS+ 32 - HN THR 106 16.667% * 0.2808% (0.31 0.02 0.02) = 0.281%
QB MET 102 - HN THR 106 16.667% * 0.2564% (0.28 0.02 0.02) = 0.256%
Peak 1058 (8.34, 8.10, 114.21 ppm):
11 chemical-shift based assignments, quality = 0.733, support = 2.23, residual support = 6.53:
T HN ASP- 105 - HN THR 106 9.091% * 67.3855% (0.73 10.00 2.87 9.16) = 67.385% kept
T HN GLU- 3 - HN THR 106 9.091% * 31.8996% (0.75 10.00 0.92 1.12) = 31.900% kept
T HN GLN 56 - HN THR 106 9.091% * 0.3399% (0.37 10.00 0.02 0.02) = 0.340%
HN ASN 88 - HN THR 106 9.091% * 0.0674% (0.73 1.00 0.02 0.02) = 0.067%
HN ASP- 112 - HN THR 106 9.091% * 0.0661% (0.72 1.00 0.02 0.02) = 0.066%
HN GLU- 101 - HN THR 106 9.091% * 0.0661% (0.72 1.00 0.02 0.02) = 0.066%
HN ASP- 83 - HN THR 106 9.091% * 0.0661% (0.72 1.00 0.02 0.02) = 0.066%
HN THR 11 - HN THR 106 9.091% * 0.0507% (0.55 1.00 0.02 0.02) = 0.051%
HN LEU 28 - HN THR 106 9.091% * 0.0238% (0.26 1.00 0.02 0.02) = 0.024%
HN VAL 39 - HN THR 106 9.091% * 0.0194% (0.21 1.00 0.02 0.02) = 0.019%
HN ASP- 104 - HN THR 106 9.091% * 0.0155% (0.17 1.00 0.02 0.02) = 0.016%
Peak 1061 (6.86, 6.87, 113.96 ppm):
1 diagonal assignment:
HE22 GLN 56 - HE22 GLN 56 (0.98) kept
Peak 1062 (2.09, 6.87, 113.96 ppm):
7 chemical-shift based assignments, quality = 0.964, support = 3.96, residual support = 184.7:
O HG3 GLN 56 - HE22 GLN 56 14.286% * 95.9310% (1.00 10.0 3.96 186.01) = 95.931% kept
HB2 GLN 56 - HE22 GLN 56 14.286% * 3.3852% (0.15 1.0 4.57 186.01) = 3.385% kept
HB2 LEU 28 - HE22 GLN 56 14.286% * 0.5745% (0.98 1.0 0.12 0.02) = 0.574%
HB VAL 43 - HE22 GLN 56 14.286% * 0.0543% (0.57 1.0 0.02 0.02) = 0.054%
HB2 LYS+ 34 - HE22 GLN 56 14.286% * 0.0214% (0.22 1.0 0.02 0.02) = 0.021%
HB2 LEU 31 - HE22 GLN 56 14.286% * 0.0168% (0.18 1.0 0.02 0.02) = 0.017%
HB VAL 38 - HE22 GLN 56 14.286% * 0.0168% (0.18 1.0 0.02 0.02) = 0.017%
Peak 1063 (7.59, 6.87, 113.96 ppm):
3 chemical-shift based assignments, quality = 0.92, support = 3.32, residual support = 182.3:
O T HE21 GLN 56 - HE22 GLN 56 33.333% * 98.0030% (0.92 10.0 10.00 3.38 186.01) = 98.003% kept
HN ASP- 75 - HE22 GLN 56 33.333% * 1.9326% (0.80 1.0 1.00 0.45 1.26) = 1.933% kept
HN TYR 77 - HE22 GLN 56 33.333% * 0.0644% (0.61 1.0 1.00 0.02 0.29) = 0.064%
Peak 1065 (2.09, 7.59, 114.06 ppm):
7 chemical-shift based assignments, quality = 0.845, support = 5.08, residual support = 184.7:
O HG3 GLN 56 - HE21 GLN 56 14.286% * 95.2231% (0.88 10.0 5.09 186.01) = 95.223% kept
HB2 GLN 56 - HE21 GLN 56 14.286% * 4.0982% (0.14 1.0 5.58 186.01) = 4.098% kept
HB2 LEU 28 - HE21 GLN 56 14.286% * 0.5703% (0.86 1.0 0.12 0.02) = 0.570%
HB VAL 43 - HE21 GLN 56 14.286% * 0.0539% (0.50 1.0 0.02 0.02) = 0.054%
HB2 LYS+ 34 - HE21 GLN 56 14.286% * 0.0212% (0.20 1.0 0.02 0.02) = 0.021%
HB2 LEU 31 - HE21 GLN 56 14.286% * 0.0167% (0.15 1.0 0.02 0.02) = 0.017%
HB VAL 38 - HE21 GLN 56 14.286% * 0.0167% (0.15 1.0 0.02 0.02) = 0.017%
Peak 1066 (6.86, 7.59, 114.06 ppm):
2 chemical-shift based assignments, quality = 0.843, support = 3.35, residual support = 184.4:
O HE22 GLN 56 - HE21 GLN 56 50.000% * 99.1615% (0.85 10.0 3.38 186.01) = 99.162% kept
QE TYR 77 - HE21 GLN 56 50.000% * 0.8385% (0.33 1.0 0.43 0.29) = 0.838%
Peak 1067 (2.31, 7.59, 114.06 ppm):
1 chemical-shift based assignment, quality = 0.873, support = 5.64, residual support = 186.0:
O HG2 GLN 56 - HE21 GLN 56 100.000% *100.0000% (0.87 10.0 5.64 186.01) = 100.000% kept
Peak 1068 (7.59, 7.59, 114.06 ppm):
1 diagonal assignment:
HE21 GLN 56 - HE21 GLN 56 (0.83) kept
Peak 1069 (1.93, 7.59, 114.06 ppm):
7 chemical-shift based assignments, quality = 0.73, support = 4.97, residual support = 171.6:
HB3 GLN 56 - HE21 GLN 56 14.286% * 92.2006% (0.74 5.36 186.01) = 92.201% kept
HB2 LEU 71 - HE21 GLN 56 14.286% * 5.4801% (0.67 0.35 0.85) = 5.480% kept
HB3 GLU- 19 - HE21 GLN 56 14.286% * 1.6913% (0.86 0.08 2.55) = 1.691% kept
QB GLU- 94 - HE21 GLN 56 14.286% * 0.2497% (0.53 0.02 3.24) = 0.250%
HB2 LYS+ 66 - HE21 GLN 56 14.286% * 0.2004% (0.43 0.02 0.02) = 0.200%
HB3 LYS+ 33 - HE21 GLN 56 14.286% * 0.1144% (0.24 0.02 0.02) = 0.114%
HB2 MET 46 - HE21 GLN 56 14.286% * 0.0635% (0.14 0.02 0.02) = 0.064%
Peak 1070 (4.40, 7.59, 114.06 ppm):
10 chemical-shift based assignments, quality = 0.822, support = 4.74, residual support = 137.8:
HA GLN 56 - HE21 GLN 56 10.000% * 73.7376% (0.86 5.98 186.01) = 73.738% kept
HA1 GLY 59 - HE21 GLN 56 10.000% * 18.1836% (0.85 1.50 2.18) = 18.184% kept
HA LYS+ 58 - HE21 GLN 56 10.000% * 4.3857% (0.24 1.25 5.29) = 4.386% kept
HA ASP- 70 - HE21 GLN 56 10.000% * 2.8751% (0.67 0.30 0.02) = 2.875% kept
HB THR 42 - HE21 GLN 56 10.000% * 0.1828% (0.64 0.02 0.02) = 0.183%
HA ASP- 30 - HE21 GLN 56 10.000% * 0.1729% (0.61 0.02 0.02) = 0.173%
HA SER 113 - HE21 GLN 56 10.000% * 0.1425% (0.50 0.02 0.02) = 0.143%
HA SER 103 - HE21 GLN 56 10.000% * 0.1129% (0.40 0.02 0.02) = 0.113%
HA ARG+ 110 - HE21 GLN 56 10.000% * 0.1035% (0.36 0.02 0.02) = 0.103%
HA TYR 107 - HE21 GLN 56 10.000% * 0.1035% (0.36 0.02 0.02) = 0.103%
Peak 1071 (2.91, 7.59, 114.06 ppm):
8 chemical-shift based assignments, quality = 0.81, support = 1.49, residual support = 3.55:
HD3 ARG+ 74 - HE21 GLN 56 12.500% * 65.7794% (0.85 2.01 5.12) = 65.779% kept
HB2 ASP- 54 - HE21 GLN 56 12.500% * 19.3883% (0.85 0.59 0.91) = 19.388% kept
HB2 ASP- 70 - HE21 GLN 56 12.500% * 11.2237% (0.67 0.43 0.02) = 11.224% kept
HB3 PHE 16 - HE21 GLN 56 12.500% * 1.7820% (0.57 0.08 0.02) = 1.782% kept
HE3 LYS+ 33 - HE21 GLN 56 12.500% * 0.6407% (0.83 0.02 0.02) = 0.641%
HB2 ASP- 30 - HE21 GLN 56 12.500% * 0.5176% (0.67 0.02 0.02) = 0.518%
HB2 ASP- 63 - HE21 GLN 56 12.500% * 0.5176% (0.67 0.02 0.02) = 0.518%
HB3 TYR 100 - HE21 GLN 56 12.500% * 0.1508% (0.20 0.02 0.02) = 0.151%
Peak 1072 (2.46, 7.59, 114.06 ppm):
4 chemical-shift based assignments, quality = 0.629, support = 0.25, residual support = 0.627:
HB3 ASP- 54 - HE21 GLN 56 25.000% * 53.6143% (0.74 0.25 0.91) = 53.614% kept
HB3 ASP- 83 - HE21 GLN 56 25.000% * 38.5460% (0.46 0.29 0.36) = 38.546% kept
HB3 ASP- 90 - HE21 GLN 56 25.000% * 4.7769% (0.83 0.02 0.02) = 4.777% kept
QB ASP- 15 - HE21 GLN 56 25.000% * 3.0628% (0.53 0.02 0.02) = 3.063% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1075 (8.82, 8.83, 113.53 ppm):
1 diagonal assignment:
HN THR 62 - HN THR 62 (0.77) kept
Peak 1076 (7.27, 8.83, 113.53 ppm):
5 chemical-shift based assignments, quality = 0.848, support = 4.44, residual support = 18.6:
HN ASP- 63 - HN THR 62 20.000% * 89.0801% (0.87 4.93 20.86) = 89.080% kept
QD PHE 16 - HN THR 62 20.000% * 7.5807% (0.88 0.41 0.11) = 7.581% kept
HN MET 46 - HN THR 62 20.000% * 2.8679% (0.36 0.38 0.02) = 2.868% kept
QE PHE 91 - HN THR 62 20.000% * 0.3197% (0.77 0.02 0.02) = 0.320%
HE1 HIS 80 - HN THR 62 20.000% * 0.1515% (0.36 0.02 0.02) = 0.152%
Peak 1077 (1.03, 8.83, 113.53 ppm):
6 chemical-shift based assignments, quality = 0.53, support = 3.37, residual support = 20.0:
QG2 THR 62 - HN THR 62 16.667% * 51.3405% (0.46 4.75 37.08) = 51.340% kept
QG2 THR 10 - HN THR 62 16.667% * 26.2893% (0.88 1.29 0.95) = 26.289% kept
QD2 LEU 71 - HN THR 62 16.667% * 19.2137% (0.27 3.03 3.82) = 19.214% kept
HB3 LEU 50 - HN THR 62 16.667% * 2.9789% (0.27 0.47 0.02) = 2.979% kept
QG2 THR 106 - HN THR 62 16.667% * 0.1142% (0.25 0.02 0.02) = 0.114%
QG1 VAL 38 - HN THR 62 16.667% * 0.0634% (0.14 0.02 0.79) = 0.063%
Peak 1078 (4.66, 8.83, 113.53 ppm):
7 chemical-shift based assignments, quality = 0.827, support = 5.84, residual support = 35.7:
O HA LEU 61 - HN THR 62 14.286% * 96.0372% (0.84 10.0 6.07 37.18) = 96.037% kept
HA ARG+ 47 - HN THR 62 14.286% * 1.8663% (0.67 1.0 0.48 0.02) = 1.866% kept
HA SER 67 - HN THR 62 14.286% * 1.4381% (0.84 1.0 0.30 0.02) = 1.438% kept
HA PRO 17 - HN THR 62 14.286% * 0.5443% (0.33 1.0 0.29 0.02) = 0.544%
HA MET 18 - HN THR 62 14.286% * 0.0575% (0.50 1.0 0.02 0.02) = 0.057%
HA SER 27 - HN THR 62 14.286% * 0.0313% (0.27 1.0 0.02 0.02) = 0.031%
HA ASP- 15 - HN THR 62 14.286% * 0.0253% (0.22 1.0 0.02 0.02) = 0.025%
Peak 1079 (0.81, 8.83, 113.53 ppm):
7 chemical-shift based assignments, quality = 0.728, support = 5.03, residual support = 27.4:
QD2 LEU 61 - HN THR 62 14.286% * 65.5871% (0.88 6.44 37.18) = 65.587% kept
QD2 LEU 28 - HN THR 62 14.286% * 15.8628% (0.43 3.19 16.01) = 15.863% kept
HG LEU 71 - HN THR 62 14.286% * 9.0639% (0.36 2.16 3.82) = 9.064% kept
QG2 THR 10 - HN THR 62 14.286% * 8.2081% (0.55 1.29 0.95) = 8.208% kept
QD2 LEU 7 - HN THR 62 14.286% * 1.1704% (0.36 0.28 0.02) = 1.170% kept
QG2 ILE 79 - HN THR 62 14.286% * 0.0568% (0.25 0.02 0.02) = 0.057%
QG2 VAL 84 - HN THR 62 14.286% * 0.0509% (0.22 0.02 0.02) = 0.051%
Peak 1080 (1.24, 8.83, 113.53 ppm):
6 chemical-shift based assignments, quality = 0.778, support = 5.37, residual support = 31.0:
HB3 LEU 61 - HN THR 62 16.667% * 83.1993% (0.85 6.25 37.18) = 83.199% kept
QG2 THR 10 - HN THR 62 16.667% * 9.9635% (0.50 1.29 0.95) = 9.964% kept
HG LEU 50 - HN THR 62 16.667% * 4.3619% (0.30 0.93 0.02) = 4.362% kept
HG LEU 31 - HN THR 62 16.667% * 1.2001% (0.46 0.17 0.02) = 1.200% kept
HB3 LYS+ 58 - HN THR 62 16.667% * 1.1189% (0.12 0.58 0.02) = 1.119% kept
QG2 THR 85 - HN THR 62 16.667% * 0.1563% (0.50 0.02 0.02) = 0.156%
Peak 1081 (0.52, 8.83, 113.53 ppm):
1 chemical-shift based assignment, quality = 0.815, support = 5.21, residual support = 16.0:
QD1 LEU 28 - HN THR 62 100.000% *100.0000% (0.81 5.21 16.01) = 100.000% kept
Peak 1082 (4.49, 8.83, 113.53 ppm):
8 chemical-shift based assignments, quality = 0.879, support = 5.53, residual support = 36.9:
O HA THR 62 - HN THR 62 12.500% * 99.5319% (0.88 10.0 5.56 37.08) = 99.532% kept
HA ASP- 90 - HN THR 62 12.500% * 0.0961% (0.85 1.0 0.02 0.02) = 0.096%
HA ALA 13 - HN THR 62 12.500% * 0.0863% (0.77 1.0 0.02 0.02) = 0.086%
HA THR 14 - HN THR 62 12.500% * 0.0831% (0.74 1.0 0.02 0.02) = 0.083%
HA MET 96 - HN THR 62 12.500% * 0.0644% (0.57 1.0 0.02 0.02) = 0.064%
HA ASP- 93 - HN THR 62 12.500% * 0.0524% (0.46 1.0 0.02 0.02) = 0.052%
HA ASP- 44 - HN THR 62 12.500% * 0.0484% (0.43 1.0 0.02 0.02) = 0.048%
HB THR 11 - HN THR 62 12.500% * 0.0374% (0.33 1.0 0.02 0.02) = 0.037%
Peak 1083 (4.28, 8.83, 113.53 ppm):
6 chemical-shift based assignments, quality = 0.835, support = 4.78, residual support = 35.5:
O HB THR 62 - HN THR 62 16.667% * 95.5263% (0.85 10.0 4.97 37.08) = 95.526% kept
HA LEU 71 - HN THR 62 16.667% * 1.6639% (0.27 1.0 1.09 3.82) = 1.664% kept
HA LEU 35 - HN THR 62 16.667% * 1.5606% (0.77 1.0 0.36 0.02) = 1.561% kept
HB2 SER 27 - HN THR 62 16.667% * 1.0763% (0.46 1.0 0.41 0.02) = 1.076% kept
HA THR 111 - HN THR 62 16.667% * 0.0936% (0.84 1.0 0.02 0.02) = 0.094%
HA LYS+ 109 - HN THR 62 16.667% * 0.0793% (0.71 1.0 0.02 0.02) = 0.079%
Peak 1084 (2.50, 8.83, 113.53 ppm):
4 chemical-shift based assignments, quality = 0.858, support = 2.88, residual support = 18.7:
HB3 ASP- 63 - HN THR 62 25.000% * 89.4821% (0.88 3.18 20.86) = 89.482% kept
HB3 ASP- 30 - HN THR 62 25.000% * 7.3840% (0.87 0.27 0.02) = 7.384% kept
QB ASP- 15 - HN THR 62 25.000% * 2.9222% (0.20 0.47 0.02) = 2.922% kept
QB MET 96 - HN THR 62 25.000% * 0.2116% (0.33 0.02 0.02) = 0.212%
Peak 1085 (1.79, 8.83, 113.53 ppm):
5 chemical-shift based assignments, quality = 0.563, support = 5.44, residual support = 33.0:
HB2 LEU 61 - HN THR 62 20.000% * 88.7293% (0.57 6.07 37.18) = 88.729% kept
HD2 LYS+ 20 - HN THR 62 20.000% * 7.0741% (0.74 0.37 0.12) = 7.074% kept
HB3 MET 46 - HN THR 62 20.000% * 3.3535% (0.14 0.96 0.02) = 3.353% kept
QB GLU- 3 - HN THR 62 20.000% * 0.4510% (0.88 0.02 0.02) = 0.451%
HB3 LYS+ 66 - HN THR 62 20.000% * 0.3921% (0.77 0.02 0.02) = 0.392%
Peak 1086 (4.77, 8.83, 113.53 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1089 (2.91, 8.83, 113.53 ppm):
9 chemical-shift based assignments, quality = 0.772, support = 2.47, residual support = 14.9:
HB2 ASP- 63 - HN THR 62 11.111% * 71.5073% (0.79 3.28 20.86) = 71.507% kept
HB2 ASP- 70 - HN THR 62 11.111% * 11.5221% (0.79 0.53 0.02) = 11.522% kept
HB3 PHE 16 - HN THR 62 11.111% * 9.9595% (0.71 0.51 0.11) = 9.959% kept
HB2 ASP- 30 - HN THR 62 11.111% * 5.5660% (0.79 0.26 0.02) = 5.566% kept
HD3 ARG+ 74 - HN THR 62 11.111% * 0.4860% (0.88 0.02 0.02) = 0.486%
HB2 ASP- 54 - HN THR 62 11.111% * 0.4216% (0.77 0.02 0.02) = 0.422%
HE3 LYS+ 33 - HN THR 62 11.111% * 0.4060% (0.74 0.02 0.02) = 0.406%
HE2 LYS+ 33 - HN THR 62 11.111% * 0.0658% (0.12 0.02 0.02) = 0.066%
HE3 LYS+ 58 - HN THR 62 11.111% * 0.0658% (0.12 0.02 0.02) = 0.066%
Peak 1090 (3.88, 7.33, 113.21 ppm):
9 chemical-shift based assignments, quality = 0.658, support = 4.17, residual support = 26.4:
O HB THR 41 - HN THR 41 11.111% * 70.2296% (0.66 10.0 4.17 32.61) = 70.230% kept
HA VAL 39 - HN THR 41 11.111% * 18.9948% (0.73 1.0 4.91 17.22) = 18.995% kept
HA VAL 38 - HN THR 41 11.111% * 9.1381% (0.52 1.0 3.34 2.99) = 9.138% kept
HA LYS+ 33 - HN THR 41 11.111% * 1.1875% (0.59 1.0 0.38 0.02) = 1.187% kept
HA LEU 68 - HN THR 41 11.111% * 0.0967% (0.91 1.0 0.02 0.02) = 0.097%
HB3 SER 45 - HN THR 41 11.111% * 0.0967% (0.91 1.0 0.02 1.88) = 0.097%
HB3 SER 67 - HN THR 41 11.111% * 0.0948% (0.89 1.0 0.02 0.02) = 0.095%
HA1 GLY 108 - HN THR 41 11.111% * 0.0915% (0.86 1.0 0.02 0.02) = 0.091%
QB SER 95 - HN THR 41 11.111% * 0.0702% (0.66 1.0 0.02 0.02) = 0.070%
Peak 1091 (0.96, 7.33, 113.21 ppm):
5 chemical-shift based assignments, quality = 0.689, support = 3.46, residual support = 11.1:
QG2 THR 10 - HN THR 41 20.000% * 44.0454% (0.88 3.27 5.24) = 44.045% kept
QG2 VAL 43 - HN THR 41 20.000% * 32.1950% (0.70 3.03 4.67) = 32.195% kept
QG2 THR 41 - HN THR 41 20.000% * 22.2589% (0.31 4.69 32.61) = 22.259% kept
HG3 ARG+ 74 - HN THR 41 20.000% * 1.3206% (0.55 0.16 0.02) = 1.321% kept
HG LEU 57 - HN THR 41 20.000% * 0.1801% (0.59 0.02 0.02) = 0.180%
Peak 1092 (1.88, 7.33, 113.21 ppm):
12 chemical-shift based assignments, quality = 0.791, support = 4.39, residual support = 13.3:
HB VAL 39 - HN THR 41 8.333% * 77.0509% (0.82 5.51 17.22) = 77.051% kept
QB GLU- 98 - HN THR 41 8.333% * 10.7538% (0.89 0.70 0.02) = 10.754% kept
QB GLU- 89 - HN THR 41 8.333% * 7.1922% (0.76 0.55 0.02) = 7.192% kept
HB VAL 82 - HN THR 41 8.333% * 3.5645% (0.28 0.74 0.02) = 3.564% kept
HB2 LYS+ 69 - HN THR 41 8.333% * 0.2950% (0.86 0.02 0.02) = 0.295%
QB GLU- 60 - HN THR 41 8.333% * 0.2879% (0.84 0.02 0.02) = 0.288%
QB GLU- 101 - HN THR 41 8.333% * 0.2142% (0.63 0.02 0.02) = 0.214%
HB2 LYS+ 58 - HN THR 41 8.333% * 0.2142% (0.63 0.02 0.02) = 0.214%
HG3 GLU- 3 - HN THR 41 8.333% * 0.1766% (0.52 0.02 0.02) = 0.177%
HG3 PRO 17 - HN THR 41 8.333% * 0.1064% (0.31 0.02 0.02) = 0.106%
QB LYS+ 32 - HN THR 41 8.333% * 0.0962% (0.28 0.02 0.02) = 0.096%
HB3 LYS+ 33 - HN THR 41 8.333% * 0.0481% (0.14 0.02 0.02) = 0.048%
Peak 1093 (7.33, 7.33, 113.21 ppm):
1 diagonal assignment:
HN THR 41 - HN THR 41 (0.89) kept
Peak 1094 (4.53, 7.33, 113.21 ppm):
11 chemical-shift based assignments, quality = 0.871, support = 4.42, residual support = 30.9:
O HA THR 41 - HN THR 41 9.091% * 94.7341% (0.89 10.0 4.61 32.61) = 94.734% kept
HB THR 11 - HN THR 41 9.091% * 4.1673% (0.59 1.0 1.33 0.39) = 4.167% kept
HA MET 96 - HN THR 41 9.091% * 0.6232% (0.34 1.0 0.34 0.02) = 0.623%
HA PRO 23 - HN THR 41 9.091% * 0.0966% (0.91 1.0 0.02 0.02) = 0.097%
HA LYS+ 20 - HN THR 41 9.091% * 0.0867% (0.82 1.0 0.02 0.02) = 0.087%
HA SER 45 - HN THR 41 9.091% * 0.0838% (0.79 1.0 0.02 1.88) = 0.084%
HA PHE 91 - HN THR 41 9.091% * 0.0807% (0.76 1.0 0.02 0.02) = 0.081%
HA ASP- 93 - HN THR 41 9.091% * 0.0470% (0.44 1.0 0.02 0.02) = 0.047%
HA TYR 100 - HN THR 41 9.091% * 0.0397% (0.37 1.0 0.02 0.02) = 0.040%
HA THR 14 - HN THR 41 9.091% * 0.0215% (0.20 1.0 0.02 0.17) = 0.022%
HB THR 10 - HN THR 41 9.091% * 0.0191% (0.18 1.0 0.02 5.24) = 0.019%
Peak 1095 (7.88, 7.33, 113.21 ppm):
3 chemical-shift based assignments, quality = 0.879, support = 6.93, residual support = 31.3:
T HN GLY 40 - HN THR 41 33.333% * 99.8733% (0.88 10.00 6.94 31.32) = 99.873% kept
HN LYS+ 118 - HN THR 41 33.333% * 0.0979% (0.86 1.00 0.02 0.02) = 0.098%
HN VAL 97 - HN THR 41 33.333% * 0.0288% (0.25 1.00 0.02 0.02) = 0.029%
Peak 1096 (3.74, 7.33, 113.21 ppm):
2 chemical-shift based assignments, quality = 0.791, support = 5.11, residual support = 31.3:
O HA2 GLY 40 - HN THR 41 50.000% * 99.9743% (0.79 10.0 5.11 31.32) = 99.974% kept
HA2 GLY 53 - HN THR 41 50.000% * 0.0257% (0.20 1.0 0.02 0.02) = 0.026%
Peak 1097 (4.06, 7.33, 113.21 ppm):
5 chemical-shift based assignments, quality = 0.825, support = 5.0, residual support = 29.4:
O HA1 GLY 40 - HN THR 41 20.000% * 93.4472% (0.84 10.0 5.28 31.32) = 93.447% kept
HB2 SER 45 - HN THR 41 20.000% * 4.4436% (0.70 1.0 1.15 1.88) = 4.444% kept
HA1 GLY 25 - HN THR 41 20.000% * 1.9646% (0.41 1.0 0.87 0.02) = 1.965% kept
HB THR 106 - HN THR 41 20.000% * 0.0992% (0.89 1.0 0.02 0.02) = 0.099%
HD2 PRO 23 - HN THR 41 20.000% * 0.0454% (0.41 1.0 0.02 0.02) = 0.045%
Peak 1098 (0.85, 7.33, 113.21 ppm):
12 chemical-shift based assignments, quality = 0.787, support = 3.45, residual support = 10.7:
QG2 VAL 39 - HN THR 41 8.333% * 32.3906% (0.88 5.39 17.22) = 32.391% kept
QD2 LEU 37 - HN THR 41 8.333% * 16.8848% (0.76 3.25 13.41) = 16.885% kept
QG2 THR 10 - HN THR 41 8.333% * 14.7877% (0.66 3.27 5.24) = 14.788% kept
QG1 VAL 84 - HN THR 41 8.333% * 13.6402% (0.90 2.21 6.21) = 13.640% kept
QG2 VAL 84 - HN THR 41 8.333% * 10.1864% (0.73 2.04 6.21) = 10.186% kept
HG LEU 71 - HN THR 41 8.333% * 7.3159% (0.55 1.94 8.25) = 7.316% kept
QD1 LEU 68 - HN THR 41 8.333% * 2.8495% (0.82 0.51 0.02) = 2.849% kept
QG2 ILE 9 - HN THR 41 8.333% * 1.6212% (0.89 0.27 0.02) = 1.621% kept
QD1 ILE 9 - HN THR 41 8.333% * 0.1246% (0.91 0.02 0.02) = 0.125%
QG2 ILE 79 - HN THR 41 8.333% * 0.0952% (0.70 0.02 0.02) = 0.095%
QD1 LEU 50 - HN THR 41 8.333% * 0.0655% (0.48 0.02 0.02) = 0.066%
QD1 LEU 7 - HN THR 41 8.333% * 0.0384% (0.28 0.02 0.02) = 0.038%
Peak 1099 (8.31, 7.33, 113.21 ppm):
9 chemical-shift based assignments, quality = 0.797, support = 5.18, residual support = 15.8:
T HN VAL 39 - HN THR 41 11.111% * 91.2930% (0.84 10.00 5.63 17.22) = 91.293% kept
T HN ASP- 83 - HN THR 41 11.111% * 5.9022% (0.23 10.00 0.48 2.11) = 5.902% kept
HN GLN 56 - HN THR 41 11.111% * 2.2494% (0.66 1.00 0.63 0.02) = 2.249% kept
HN ASP- 55 - HN THR 41 11.111% * 0.3251% (0.12 1.00 0.49 0.47) = 0.325%
HN LEU 28 - HN THR 41 11.111% * 0.0858% (0.79 1.00 0.02 0.02) = 0.086%
HN MET 102 - HN THR 41 11.111% * 0.0756% (0.70 1.00 0.02 0.02) = 0.076%
HN ASP- 112 - HN THR 41 11.111% * 0.0247% (0.23 1.00 0.02 0.02) = 0.025%
HN GLU- 101 - HN THR 41 11.111% * 0.0247% (0.23 1.00 0.02 0.02) = 0.025%
HN SER 103 - HN THR 41 11.111% * 0.0196% (0.18 1.00 0.02 0.02) = 0.020%
Peak 1100 (1.75, 7.33, 113.21 ppm):
9 chemical-shift based assignments, quality = 0.829, support = 3.79, residual support = 9.71:
HB2 LEU 37 - HN THR 41 11.111% * 45.2204% (0.89 5.80 13.41) = 45.220% kept
HD2 LYS+ 34 - HN THR 41 11.111% * 20.0160% (0.90 2.54 4.20) = 20.016% kept
HB3 LEU 71 - HN THR 41 11.111% * 15.3969% (0.89 1.97 8.25) = 15.397% kept
QD1 LEU 71 - HN THR 41 11.111% * 9.8599% (0.70 1.62 8.25) = 9.860% kept
HG LEU 37 - HN THR 41 11.111% * 5.4069% (0.18 3.43 13.41) = 5.407% kept
QB ARG+ 78 - HN THR 41 11.111% * 1.8996% (0.76 0.29 0.02) = 1.900% kept
QB LYS+ 109 - HN THR 41 11.111% * 1.8123% (0.73 0.28 0.02) = 1.812% kept
HD2 LYS+ 33 - HN THR 41 11.111% * 0.3665% (0.23 0.18 0.02) = 0.367%
HB2 LEU 61 - HN THR 41 11.111% * 0.0215% (0.12 0.02 0.02) = 0.022%
Peak 1102 (7.73, 7.33, 113.21 ppm):
2 chemical-shift based assignments, quality = 0.663, support = 4.99, residual support = 22.2:
T HN THR 42 - HN THR 41 50.000% * 80.8825% (0.63 10.00 5.31 26.43) = 80.882% kept
HN LYS+ 34 - HN THR 41 50.000% * 19.1175% (0.82 1.00 3.62 4.20) = 19.118% kept
Peak 1103 (2.18, 7.33, 113.21 ppm):
11 chemical-shift based assignments, quality = 0.688, support = 5.79, residual support = 33.8:
HB2 GLU- 36 - HN THR 41 9.091% * 62.7695% (0.82 6.73 41.85) = 62.769% kept
HG3 GLU- 36 - HN THR 41 9.091% * 16.9300% (0.18 8.22 41.85) = 16.930% kept
HB2 MET 26 - HN THR 41 9.091% * 10.7449% (0.70 1.35 4.06) = 10.745% kept
QG GLU- 89 - HN THR 41 9.091% * 3.0016% (0.70 0.38 0.02) = 3.002% kept
QG GLU- 98 - HN THR 41 9.091% * 2.8823% (0.89 0.28 0.02) = 2.882% kept
HB2 LEU 68 - HN THR 41 9.091% * 2.8493% (0.79 0.32 0.02) = 2.849% kept
QG GLU- 101 - HN THR 41 9.091% * 0.1969% (0.86 0.02 0.02) = 0.197%
HG3 GLU- 19 - HN THR 41 9.091% * 0.1805% (0.79 0.02 0.02) = 0.181%
HG LEU 68 - HN THR 41 9.091% * 0.1591% (0.70 0.02 0.02) = 0.159%
HG2 GLU- 3 - HN THR 41 9.091% * 0.1430% (0.63 0.02 0.02) = 0.143%
HB ILE 48 - HN THR 41 9.091% * 0.1430% (0.63 0.02 0.02) = 0.143%
Peak 1105 (2.77, 7.62, 112.95 ppm):
4 chemical-shift based assignments, quality = 0.811, support = 2.94, residual support = 39.5:
O QB ASN 88 - HD21 ASN 88 25.000% * 95.7161% (0.81 10.0 3.05 41.31) = 95.716% kept
HG2 GLU- 36 - HD21 ASN 88 25.000% * 2.5359% (0.67 1.0 0.64 0.02) = 2.536% kept
HB2 ASP- 6 - HD21 ASN 88 25.000% * 1.7320% (0.79 1.0 0.37 0.02) = 1.732% kept
HB2 TYR 5 - HD21 ASN 88 25.000% * 0.0160% (0.14 1.0 0.02 0.11) = 0.016%
Peak 1106 (0.85, 7.62, 112.95 ppm):
12 chemical-shift based assignments, quality = 0.756, support = 1.69, residual support = 1.53:
QD1 ILE 9 - HD21 ASN 88 8.333% * 20.2825% (0.87 2.16 2.05) = 20.282% kept
QG1 VAL 84 - HD21 ASN 88 8.333% * 19.2700% (0.84 2.13 1.12) = 19.270% kept
QG2 THR 10 - HD21 ASN 88 8.333% * 15.8788% (0.65 2.26 1.63) = 15.879% kept
QD1 LEU 68 - HD21 ASN 88 8.333% * 13.4671% (0.85 1.46 0.72) = 13.467% kept
QG2 VAL 84 - HD21 ASN 88 8.333% * 9.6536% (0.61 1.47 1.12) = 9.654% kept
QG2 ILE 9 - HD21 ASN 88 8.333% * 8.4896% (0.81 0.96 2.05) = 8.490% kept
QD1 LEU 50 - HD21 ASN 88 8.333% * 4.1322% (0.57 0.67 5.37) = 4.132% kept
QG2 ILE 79 - HD21 ASN 88 8.333% * 3.2113% (0.57 0.52 0.11) = 3.211% kept
QD2 LEU 37 - HD21 ASN 88 8.333% * 3.1557% (0.81 0.36 0.02) = 3.156% kept
QD1 LEU 7 - HD21 ASN 88 8.333% * 1.7983% (0.36 0.46 1.65) = 1.798% kept
HG LEU 71 - HD21 ASN 88 8.333% * 0.4891% (0.43 0.11 0.02) = 0.489%
QG2 VAL 39 - HD21 ASN 88 8.333% * 0.1716% (0.79 0.02 0.02) = 0.172%
Peak 1107 (6.91, 7.62, 112.95 ppm):
4 chemical-shift based assignments, quality = 0.756, support = 2.39, residual support = 39.7:
O HD22 ASN 88 - HD21 ASN 88 25.000% * 95.9628% (0.77 10.0 2.46 41.31) = 95.963% kept
HN GLY 59 - HD21 ASN 88 25.000% * 3.2642% (0.64 1.0 0.81 0.66) = 3.264% kept
QD TYR 77 - HD21 ASN 88 25.000% * 0.7388% (0.17 1.0 0.67 1.15) = 0.739%
QD TYR 22 - HD21 ASN 88 25.000% * 0.0341% (0.27 1.0 0.02 1.03) = 0.034%
Peak 1110 (7.61, 7.62, 112.95 ppm):
1 diagonal assignment:
HD21 ASN 88 - HD21 ASN 88 (0.77) kept
Peak 1113 (1.43, 7.62, 112.95 ppm):
8 chemical-shift based assignments, quality = 0.723, support = 1.47, residual support = 2.17:
QB ALA 13 - HD21 ASN 88 12.500% * 38.6262% (0.81 2.05 3.46) = 38.626% kept
HB3 LYS+ 58 - HD21 ASN 88 12.500% * 21.6008% (0.87 1.07 1.03) = 21.601% kept
HG13 ILE 9 - HD21 ASN 88 12.500% * 19.6296% (0.64 1.32 2.05) = 19.630% kept
HG2 LYS+ 58 - HD21 ASN 88 12.500% * 7.7022% (0.74 0.45 1.03) = 7.702% kept
QG2 THR 10 - HD21 ASN 88 12.500% * 6.4441% (0.12 2.26 1.63) = 6.444% kept
HG2 ARG+ 78 - HD21 ASN 88 12.500% * 2.4871% (0.54 0.20 0.39) = 2.487% kept
HG3 LYS+ 66 - HD21 ASN 88 12.500% * 1.9665% (0.61 0.14 0.13) = 1.967% kept
QB ALA 65 - HD21 ASN 88 12.500% * 1.5436% (0.27 0.24 0.65) = 1.544% kept
Peak 1114 (8.34, 7.62, 112.95 ppm):
11 chemical-shift based assignments, quality = 0.821, support = 3.0, residual support = 36.4:
T HN ASN 88 - HD21 ASN 88 9.091% * 86.6246% (0.84 10.00 3.18 41.31) = 86.625% kept
HN ASP- 83 - HD21 ASN 88 9.091% * 10.2209% (0.85 1.00 2.31 6.36) = 10.221% kept
HN LEU 28 - HD21 ASN 88 9.091% * 1.1508% (0.33 1.00 0.67 0.02) = 1.151% kept
HN THR 11 - HD21 ASN 88 9.091% * 1.1214% (0.61 1.00 0.36 0.13) = 1.121% kept
T HN GLN 56 - HD21 ASN 88 9.091% * 0.4818% (0.46 10.00 0.02 0.02) = 0.482%
HN GLU- 3 - HD21 ASN 88 9.091% * 0.0908% (0.87 1.00 0.02 0.02) = 0.091%
HN ASP- 112 - HD21 ASN 88 9.091% * 0.0884% (0.85 1.00 0.02 0.02) = 0.088%
HN GLU- 101 - HD21 ASN 88 9.091% * 0.0884% (0.85 1.00 0.02 0.02) = 0.088%
HN ASP- 105 - HD21 ASN 88 9.091% * 0.0866% (0.84 1.00 0.02 0.02) = 0.087%
HN VAL 39 - HD21 ASN 88 9.091% * 0.0283% (0.27 1.00 0.02 0.02) = 0.028%
HN ASP- 104 - HD21 ASN 88 9.091% * 0.0181% (0.17 1.00 0.02 0.02) = 0.018%
Peak 1117 (2.44, 7.62, 112.95 ppm):
3 chemical-shift based assignments, quality = 0.685, support = 1.77, residual support = 4.36:
HB3 ASP- 83 - HD21 ASN 88 33.333% * 63.8200% (0.77 2.00 6.36) = 63.820% kept
HG3 MET 26 - HD21 ASN 88 33.333% * 33.9511% (0.57 1.42 0.83) = 33.951% kept
HB3 ASP- 90 - HD21 ASN 88 33.333% * 2.2289% (0.12 0.45 0.77) = 2.229% kept
Peak 1118 (3.89, 7.62, 112.95 ppm):
10 chemical-shift based assignments, quality = 0.528, support = 0.48, residual support = 0.543:
HB3 SER 27 - HD21 ASN 88 10.000% * 36.5955% (0.36 0.80 0.79) = 36.595% kept
HA LEU 68 - HD21 ASN 88 10.000% * 31.6828% (0.67 0.37 0.72) = 31.683% kept
HB3 SER 67 - HD21 ASN 88 10.000% * 22.2429% (0.57 0.31 0.11) = 22.243% kept
HA LYS+ 33 - HD21 ASN 88 10.000% * 2.1866% (0.87 0.02 0.02) = 2.187% kept
HA VAL 38 - HD21 ASN 88 10.000% * 2.1102% (0.84 0.02 0.02) = 2.110% kept
HB3 SER 45 - HD21 ASN 88 10.000% * 1.7048% (0.67 0.02 0.02) = 1.705% kept
HA1 GLY 108 - HD21 ASN 88 10.000% * 1.2630% (0.50 0.02 0.02) = 1.263% kept
HA VAL 39 - HD21 ASN 88 10.000% * 0.8372% (0.33 0.02 0.02) = 0.837%
QB SER 95 - HD21 ASN 88 10.000% * 0.6885% (0.27 0.02 0.02) = 0.689%
HB THR 41 - HD21 ASN 88 10.000% * 0.6885% (0.27 0.02 0.02) = 0.689%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1120 (2.78, 6.92, 112.94 ppm):
3 chemical-shift based assignments, quality = 0.869, support = 2.98, residual support = 39.2:
O QB ASN 88 - HD22 ASN 88 33.333% * 94.9694% (0.87 10.0 3.09 41.31) = 94.969% kept
HB2 ASP- 6 - HD22 ASN 88 33.333% * 4.9936% (0.88 1.0 1.04 0.02) = 4.994% kept
HG2 GLU- 36 - HD22 ASN 88 33.333% * 0.0369% (0.34 1.0 0.02 0.02) = 0.037%
Peak 1121 (6.91, 6.92, 112.94 ppm):
1 diagonal assignment:
HD22 ASN 88 - HD22 ASN 88 (0.78) kept
Peak 1122 (7.61, 6.92, 112.94 ppm):
5 chemical-shift based assignments, quality = 0.756, support = 2.27, residual support = 22.1:
O T HD21 ASN 88 - HD22 ASN 88 20.000% * 52.1538% (0.81 10.0 10.00 2.46 41.31) = 52.154% kept
T HN TYR 77 - HD22 ASN 88 20.000% * 46.5656% (0.72 1.0 10.00 2.11 1.15) = 46.566% kept
HN ASP- 75 - HD22 ASN 88 20.000% * 0.9144% (0.55 1.0 1.00 0.52 0.02) = 0.914%
HE21 GLN 56 - HD22 ASN 88 20.000% * 0.3332% (0.40 1.0 1.00 0.26 0.02) = 0.333%
HN PHE 16 - HD22 ASN 88 20.000% * 0.0329% (0.51 1.0 1.00 0.02 0.02) = 0.033%
Peak 1123 (0.84, 6.92, 112.94 ppm):
13 chemical-shift based assignments, quality = 0.747, support = 1.7, residual support = 1.64:
QG1 VAL 84 - HD22 ASN 88 7.692% * 18.0148% (0.87 1.98 1.12) = 18.015% kept
QG2 VAL 84 - HD22 ASN 88 7.692% * 15.8366% (0.87 1.74 1.12) = 15.837% kept
QG2 THR 10 - HD22 ASN 88 7.692% * 15.7410% (0.64 2.36 1.63) = 15.741% kept
QD1 ILE 9 - HD22 ASN 88 7.692% * 14.9569% (0.83 1.72 2.05) = 14.957% kept
QG2 ILE 9 - HD22 ASN 88 7.692% * 12.5779% (0.88 1.36 2.05) = 12.578% kept
QD1 LEU 50 - HD22 ASN 88 7.692% * 6.7575% (0.28 2.32 5.37) = 6.757% kept
QD1 LEU 68 - HD22 ASN 88 7.692% * 6.4283% (0.62 0.99 0.72) = 6.428% kept
QG2 ILE 79 - HD22 ASN 88 7.692% * 4.2305% (0.85 0.47 0.11) = 4.230% kept
QD1 LEU 7 - HD22 ASN 88 7.692% * 1.7739% (0.14 1.22 1.65) = 1.774% kept
QD2 LEU 37 - HD22 ASN 88 7.692% * 1.4251% (0.55 0.25 0.02) = 1.425% kept
QG2 VAL 39 - HD22 ASN 88 7.692% * 1.3974% (0.89 0.15 0.02) = 1.397% kept
HG LEU 71 - HD22 ASN 88 7.692% * 0.8271% (0.75 0.11 0.02) = 0.827%
QD2 LEU 61 - HD22 ASN 88 7.692% * 0.0330% (0.16 0.02 0.85) = 0.033%
Peak 1124 (8.35, 6.92, 112.94 ppm):
10 chemical-shift based assignments, quality = 0.72, support = 2.71, residual support = 26.3:
T HN ASN 88 - HD22 ASN 88 10.000% * 57.7650% (0.83 10.00 3.22 41.31) = 57.765% kept
T HN ASP- 83 - HD22 ASN 88 10.000% * 37.9543% (0.55 10.00 2.13 6.36) = 37.954% kept
HN THR 11 - HD22 ASN 88 10.000% * 3.7138% (0.89 1.00 1.20 0.13) = 3.714% kept
T HN ASP- 104 - HD22 ASN 88 10.000% * 0.3543% (0.51 10.00 0.02 0.02) = 0.354%
HN ASP- 105 - HD22 ASN 88 10.000% * 0.0578% (0.83 1.00 0.02 0.02) = 0.058%
HN GLU- 3 - HD22 ASN 88 10.000% * 0.0523% (0.75 1.00 0.02 0.02) = 0.052%
HN ASP- 112 - HD22 ASN 88 10.000% * 0.0380% (0.55 1.00 0.02 0.02) = 0.038%
HN GLU- 101 - HD22 ASN 88 10.000% * 0.0380% (0.55 1.00 0.02 0.02) = 0.038%
HN VAL 4 - HD22 ASN 88 10.000% * 0.0156% (0.22 1.00 0.02 0.02) = 0.016%
HN GLN 56 - HD22 ASN 88 10.000% * 0.0110% (0.16 1.00 0.02 0.02) = 0.011%
Peak 1131 (2.43, 6.92, 112.94 ppm):
2 chemical-shift based assignments, quality = 0.675, support = 1.83, residual support = 4.55:
HB3 ASP- 83 - HD22 ASN 88 50.000% * 67.2266% (0.65 2.24 6.36) = 67.227% kept
HG3 MET 26 - HD22 ASN 88 50.000% * 32.7734% (0.72 0.99 0.83) = 32.773% kept
Peak 1134 (7.33, 6.92, 112.94 ppm):
5 chemical-shift based assignments, quality = 0.449, support = 1.94, residual support = 5.42:
HD22 ASN 12 - HD22 ASN 88 20.000% * 58.4868% (0.44 2.40 8.46) = 58.487% kept
HN THR 14 - HD22 ASN 88 20.000% * 36.1393% (0.44 1.48 1.31) = 36.139% kept
HN THR 41 - HD22 ASN 88 20.000% * 3.9760% (0.88 0.08 0.02) = 3.976% kept
HN VAL 38 - HD22 ASN 88 20.000% * 0.9485% (0.85 0.02 0.02) = 0.948%
QE PHE 16 - HD22 ASN 88 20.000% * 0.4495% (0.40 0.02 0.02) = 0.450%
Peak 1135 (7.07, 7.50, 111.26 ppm):
3 chemical-shift based assignments, quality = 0.864, support = 2.82, residual support = 82.3:
O HD22 ASN 29 - HD21 ASN 29 33.333% * 99.8580% (0.87 10.0 2.82 82.42) = 99.858% kept
QD TYR 100 - HD21 ASN 29 33.333% * 0.0964% (0.84 1.0 0.02 0.02) = 0.096%
QD TYR 107 - HD21 ASN 29 33.333% * 0.0457% (0.40 1.0 0.02 0.02) = 0.046%
Peak 1137 (2.61, 7.50, 111.26 ppm):
10 chemical-shift based assignments, quality = 0.872, support = 3.68, residual support = 81.4:
O QB ASN 29 - HD21 ASN 29 10.000% * 98.7444% (0.88 10.0 3.73 82.42) = 98.744% kept
HB3 ASP- 70 - HD21 ASN 29 10.000% * 0.7584% (0.30 1.0 0.45 0.02) = 0.758%
QE LYS+ 99 - HD21 ASN 29 10.000% * 0.0985% (0.88 1.0 0.02 0.02) = 0.099%
HB3 ASP- 6 - HD21 ASN 29 10.000% * 0.0979% (0.87 1.0 0.02 0.02) = 0.098%
HB3 ASP- 75 - HD21 ASN 29 10.000% * 0.0825% (0.74 1.0 0.02 0.02) = 0.082%
HB3 HIS 80 - HD21 ASN 29 10.000% * 0.0639% (0.57 1.0 0.02 0.02) = 0.064%
HB3 ASP- 93 - HD21 ASN 29 10.000% * 0.0559% (0.50 1.0 0.02 0.02) = 0.056%
HB3 TYR 5 - HD21 ASN 29 10.000% * 0.0406% (0.36 1.0 0.02 0.02) = 0.041%
QB MET 102 - HD21 ASN 29 10.000% * 0.0305% (0.27 1.0 0.02 0.18) = 0.030%
HE3 LYS+ 32 - HD21 ASN 29 10.000% * 0.0275% (0.25 1.0 0.02 2.11) = 0.027%
Peak 1138 (7.50, 7.50, 111.26 ppm):
1 diagonal assignment:
HD21 ASN 29 - HD21 ASN 29 (0.87) kept
Peak 1139 (4.34, 7.50, 111.26 ppm):
9 chemical-shift based assignments, quality = 0.811, support = 3.25, residual support = 45.8:
HA ASN 29 - HD21 ASN 29 11.111% * 42.2123% (0.84 3.79 82.42) = 42.212% kept
HA ALA 65 - HD21 ASN 29 11.111% * 39.5169% (0.84 3.55 26.54) = 39.517% kept
HA LYS+ 66 - HD21 ASN 29 11.111% * 16.2064% (0.79 1.54 3.03) = 16.206% kept
HB2 SER 67 - HD21 ASN 29 11.111% * 0.8945% (0.64 0.10 1.22) = 0.895%
HA SER 95 - HD21 ASN 29 11.111% * 0.7515% (0.22 0.26 0.02) = 0.751%
HA LYS+ 69 - HD21 ASN 29 11.111% * 0.1965% (0.74 0.02 0.02) = 0.197%
HA ASP- 75 - HD21 ASN 29 11.111% * 0.0967% (0.36 0.02 0.02) = 0.097%
HA VAL 4 - HD21 ASN 29 11.111% * 0.0726% (0.27 0.02 0.02) = 0.073%
HA ASP- 55 - HD21 ASN 29 11.111% * 0.0524% (0.20 0.02 0.25) = 0.052%
Peak 1140 (3.85, 7.50, 111.26 ppm):
12 chemical-shift based assignments, quality = 0.645, support = 8.16, residual support = 78.1:
HA1 GLY 64 - HD21 ASN 29 8.333% * 93.6501% (0.67 8.69 83.33) = 93.650% kept
HA LEU 31 - HD21 ASN 29 8.333% * 1.5540% (0.14 0.71 5.30) = 1.554% kept
QB SER 95 - HD21 ASN 29 8.333% * 1.2616% (0.46 0.17 0.02) = 1.262% kept
HA1 GLY 108 - HD21 ASN 29 8.333% * 1.1087% (0.25 0.28 0.02) = 1.109% kept
HB3 SER 67 - HD21 ASN 29 8.333% * 1.1082% (0.20 0.35 1.22) = 1.108% kept
HA LEU 68 - HD21 ASN 29 8.333% * 0.3506% (0.14 0.16 0.02) = 0.351%
HD2 PRO 17 - HD21 ASN 29 8.333% * 0.2722% (0.85 0.02 0.02) = 0.272%
QB SER 103 - HD21 ASN 29 8.333% * 0.2604% (0.81 0.02 0.02) = 0.260%
HB THR 41 - HD21 ASN 29 8.333% * 0.1484% (0.46 0.02 0.02) = 0.148%
HA VAL 39 - HD21 ASN 29 8.333% * 0.1265% (0.40 0.02 0.02) = 0.126%
QB SER 113 - HD21 ASN 29 8.333% * 0.1160% (0.36 0.02 0.02) = 0.116%
HB3 SER 45 - HD21 ASN 29 8.333% * 0.0435% (0.14 0.02 0.02) = 0.044%
Peak 1143 (1.40, 7.50, 111.26 ppm):
9 chemical-shift based assignments, quality = 0.643, support = 3.1, residual support = 27.5:
QB ALA 65 - HD21 ASN 29 11.111% * 62.9697% (0.77 3.99 26.54) = 62.970% kept
HG LEU 28 - HD21 ASN 29 11.111% * 10.5869% (0.14 3.77 99.11) = 10.587% kept
HG3 LYS+ 66 - HD21 ASN 29 11.111% * 9.7255% (0.43 1.10 3.03) = 9.725% kept
HB2 ARG+ 74 - HD21 ASN 29 11.111% * 6.6326% (0.84 0.39 0.02) = 6.633% kept
HB3 LYS+ 58 - HD21 ASN 29 11.111% * 4.8074% (0.80 0.29 0.02) = 4.807% kept
QG2 THR 10 - HD21 ASN 29 11.111% * 3.4092% (0.16 1.01 0.11) = 3.409% kept
HG2 LYS+ 58 - HD21 ASN 29 11.111% * 1.5721% (0.30 0.25 0.02) = 1.572% kept
QG LYS+ 119 - HD21 ASN 29 11.111% * 0.2059% (0.50 0.02 0.02) = 0.206%
QB ALA 13 - HD21 ASN 29 11.111% * 0.0907% (0.22 0.02 0.02) = 0.091%
Peak 1144 (9.35, 7.50, 111.26 ppm):
1 chemical-shift based assignment, quality = 0.835, support = 6.82, residual support = 82.4:
T HN ASN 29 - HD21 ASN 29 100.000% *100.0000% (0.84 10.00 6.82 82.42) = 100.000% kept
Peak 1145 (3.53, 7.50, 111.26 ppm):
1 chemical-shift based assignment, quality = 0.881, support = 9.15, residual support = 83.3:
HA2 GLY 64 - HD21 ASN 29 100.000% *100.0000% (0.88 9.15 83.33) = 100.000% kept
Peak 1148 (7.50, 7.07, 111.26 ppm):
1 chemical-shift based assignment, quality = 0.846, support = 2.82, residual support = 82.4:
O T HD21 ASN 29 - HD22 ASN 29 100.000% *100.0000% (0.85 10.0 10.00 2.82 82.42) = 100.000% kept
Peak 1149 (2.61, 7.07, 111.26 ppm):
10 chemical-shift based assignments, quality = 0.868, support = 3.12, residual support = 81.8:
O QB ASN 29 - HD22 ASN 29 10.000% * 99.2045% (0.87 10.0 3.14 82.42) = 99.205% kept
HB3 ASP- 75 - HD22 ASN 29 10.000% * 0.3476% (0.70 1.0 0.09 0.02) = 0.348%
QE LYS+ 99 - HD22 ASN 29 10.000% * 0.0985% (0.87 1.0 0.02 0.02) = 0.099%
HB3 ASP- 6 - HD22 ASN 29 10.000% * 0.0975% (0.86 1.0 0.02 0.02) = 0.097%
HB3 HIS 80 - HD22 ASN 29 10.000% * 0.0603% (0.53 1.0 0.02 0.02) = 0.060%
HB3 ASP- 93 - HD22 ASN 29 10.000% * 0.0523% (0.46 1.0 0.02 0.02) = 0.052%
HB3 TYR 5 - HD22 ASN 29 10.000% * 0.0373% (0.33 1.0 0.02 0.02) = 0.037%
HB3 ASP- 70 - HD22 ASN 29 10.000% * 0.0373% (0.33 1.0 0.02 0.02) = 0.037%
QB MET 102 - HD22 ASN 29 10.000% * 0.0339% (0.30 1.0 0.02 0.18) = 0.034%
HE3 LYS+ 32 - HD22 ASN 29 10.000% * 0.0307% (0.27 1.0 0.02 2.11) = 0.031%
Peak 1150 (4.34, 7.07, 111.26 ppm):
9 chemical-shift based assignments, quality = 0.776, support = 2.92, residual support = 42.4:
HA ALA 65 - HD22 ASN 29 11.111% * 38.9780% (0.70 3.84 26.54) = 38.978% kept
HA ASN 29 - HD22 ASN 29 11.111% * 38.1733% (0.88 3.01 82.42) = 38.173% kept
HA LYS+ 66 - HD22 ASN 29 11.111% * 18.0068% (0.87 1.43 3.03) = 18.007% kept
HA SER 95 - HD22 ASN 29 11.111% * 3.1831% (0.36 0.61 0.02) = 3.183% kept
HA ASP- 75 - HD22 ASN 29 11.111% * 0.6713% (0.53 0.09 0.02) = 0.671%
HB2 SER 67 - HD22 ASN 29 11.111% * 0.6034% (0.46 0.09 1.22) = 0.603%
HA LYS+ 69 - HD22 ASN 29 11.111% * 0.2446% (0.85 0.02 0.02) = 0.245%
HA ASP- 55 - HD22 ASN 29 11.111% * 0.0951% (0.33 0.02 0.25) = 0.095%
HA VAL 4 - HD22 ASN 29 11.111% * 0.0444% (0.15 0.02 0.02) = 0.044%
Peak 1151 (7.07, 7.07, 111.26 ppm):
1 diagonal assignment:
HD22 ASN 29 - HD22 ASN 29 (0.86) kept
Peak 1152 (3.85, 7.07, 111.26 ppm):
10 chemical-shift based assignments, quality = 0.737, support = 7.86, residual support = 79.8:
HA1 GLY 64 - HD22 ASN 29 10.000% * 95.7952% (0.76 8.20 83.33) = 95.795% kept
QB SER 95 - HD22 ASN 29 10.000% * 2.2464% (0.36 0.41 0.02) = 2.246% kept
HA1 GLY 108 - HD22 ASN 29 10.000% * 0.9793% (0.17 0.37 0.02) = 0.979%
HD2 PRO 17 - HD22 ASN 29 10.000% * 0.2689% (0.87 0.02 0.02) = 0.269%
QB SER 103 - HD22 ASN 29 10.000% * 0.2641% (0.86 0.02 0.02) = 0.264%
QB SER 113 - HD22 ASN 29 10.000% * 0.1418% (0.46 0.02 0.02) = 0.142%
HB THR 41 - HD22 ASN 29 10.000% * 0.1108% (0.36 0.02 0.02) = 0.111%
HA VAL 39 - HD22 ASN 29 10.000% * 0.0919% (0.30 0.02 0.02) = 0.092%
HA LEU 31 - HD22 ASN 29 10.000% * 0.0600% (0.20 0.02 5.30) = 0.060%
HB3 SER 67 - HD22 ASN 29 10.000% * 0.0416% (0.14 0.02 1.22) = 0.042%
Peak 1154 (1.40, 7.07, 111.26 ppm):
9 chemical-shift based assignments, quality = 0.523, support = 3.12, residual support = 36.2:
QB ALA 65 - HD22 ASN 29 11.111% * 60.5330% (0.64 3.75 26.54) = 60.533% kept
HG LEU 28 - HD22 ASN 29 11.111% * 20.1496% (0.22 3.64 99.11) = 20.150% kept
HB3 LYS+ 58 - HD22 ASN 29 11.111% * 8.8282% (0.78 0.45 0.02) = 8.828% kept
HG3 LYS+ 66 - HD22 ASN 29 11.111% * 6.8370% (0.30 0.90 3.03) = 6.837% kept
QG2 THR 10 - HD22 ASN 29 11.111% * 2.7184% (0.17 0.64 0.11) = 2.718% kept
HB2 ARG+ 74 - HD22 ASN 29 11.111% * 0.4435% (0.87 0.02 0.02) = 0.443%
QG LYS+ 119 - HD22 ASN 29 11.111% * 0.3227% (0.64 0.02 0.02) = 0.323%
HG2 LYS+ 58 - HD22 ASN 29 11.111% * 0.0990% (0.20 0.02 0.02) = 0.099%
QB ALA 13 - HD22 ASN 29 11.111% * 0.0686% (0.14 0.02 0.02) = 0.069%
Peak 1157 (9.34, 7.07, 111.26 ppm):
1 chemical-shift based assignment, quality = 0.637, support = 6.28, residual support = 82.4:
T HN ASN 29 - HD22 ASN 29 100.000% *100.0000% (0.64 10.00 6.28 82.42) = 100.000% kept
Peak 1160 (3.53, 7.07, 111.26 ppm):
1 chemical-shift based assignment, quality = 0.875, support = 8.75, residual support = 83.3:
HA2 GLY 64 - HD22 ASN 29 100.000% *100.0000% (0.87 8.75 83.33) = 100.000% kept
Peak 1161 (8.18, 7.07, 111.26 ppm):
10 chemical-shift based assignments, quality = 0.801, support = 2.48, residual support = 33.2:
HN GLY 64 - HD22 ASN 29 10.000% * 38.7217% (0.87 1.00 5.05 83.33) = 38.722% kept
T HN MET 96 - HD22 ASN 29 10.000% * 25.5326% (0.81 10.00 0.36 0.15) = 25.533% kept
HN LEU 31 - HD22 ASN 29 10.000% * 16.9633% (0.86 1.00 2.24 5.30) = 16.963% kept
T HN TYR 107 - HD22 ASN 29 10.000% * 6.1130% (0.24 10.00 0.28 0.02) = 6.113% kept
T HN LYS+ 99 - HD22 ASN 29 10.000% * 5.1866% (0.76 10.00 0.08 0.02) = 5.187% kept
HN GLY 86 - HD22 ASN 29 10.000% * 4.5501% (0.87 1.00 0.59 0.02) = 4.550% kept
HN GLY 108 - HD22 ASN 29 10.000% * 2.4023% (0.76 1.00 0.36 0.02) = 2.402% kept
HN SER 113 - HD22 ASN 29 10.000% * 0.3415% (0.15 1.00 0.25 0.02) = 0.341%
HN GLY 87 - HD22 ASN 29 10.000% * 0.1543% (0.87 1.00 0.02 0.02) = 0.154%
HN ARG+ 115 - HD22 ASN 29 10.000% * 0.0344% (0.20 1.00 0.02 0.02) = 0.034%
Peak 1163 (2.63, 9.25, 110.90 ppm):
8 chemical-shift based assignments, quality = 0.736, support = 1.2, residual support = 1.0:
QB MET 102 - HN GLY 76 12.500% * 37.8970% (0.86 1.40 0.41) = 37.897% kept
HE3 LYS+ 32 - HN GLY 76 12.500% * 22.8813% (0.87 0.84 0.26) = 22.881% kept
HB3 ASP- 70 - HN GLY 76 12.500% * 19.4872% (0.84 0.73 0.02) = 19.487% kept
HB3 ASP- 6 - HN GLY 76 12.500% * 12.1953% (0.15 2.53 6.43) = 12.195% kept
QB ASP- 105 - HN GLY 76 12.500% * 4.8650% (0.53 0.29 0.02) = 4.865% kept
QB ASN 29 - HN GLY 76 12.500% * 2.3390% (0.19 0.38 0.02) = 2.339% kept
QB ASP- 112 - HN GLY 76 12.500% * 0.2263% (0.36 0.02 0.02) = 0.226%
QE LYS+ 99 - HN GLY 76 12.500% * 0.1089% (0.17 0.02 0.02) = 0.109%
Peak 1164 (9.25, 9.25, 110.90 ppm):
1 diagonal assignment:
HN GLY 76 - HN GLY 76 (0.87) kept
Peak 1165 (3.92, 9.25, 110.90 ppm):
8 chemical-shift based assignments, quality = 0.871, support = 3.54, residual support = 17.5:
O HA2 GLY 76 - HN GLY 76 12.500% * 96.6543% (0.87 10.0 3.64 18.14) = 96.654% kept
HD3 PRO 23 - HN GLY 76 12.500% * 3.1071% (0.87 1.0 0.64 0.02) = 3.107% kept
QA GLY 86 - HN GLY 76 12.500% * 0.0807% (0.73 1.0 0.02 0.02) = 0.081%
HB3 SER 27 - HN GLY 76 12.500% * 0.0739% (0.67 1.0 0.02 0.02) = 0.074%
HA GLU- 36 - HN GLY 76 12.500% * 0.0241% (0.22 1.0 0.02 0.02) = 0.024%
HA VAL 38 - HN GLY 76 12.500% * 0.0215% (0.19 1.0 0.02 0.02) = 0.022%
QA GLY 87 - HN GLY 76 12.500% * 0.0215% (0.19 1.0 0.02 0.02) = 0.022%
HA LYS+ 33 - HN GLY 76 12.500% * 0.0169% (0.15 1.0 0.02 0.02) = 0.017%
Peak 1166 (4.20, 9.25, 110.90 ppm):
11 chemical-shift based assignments, quality = 0.867, support = 3.89, residual support = 18.0:
O HA1 GLY 76 - HN GLY 76 9.091% * 99.5212% (0.87 10.0 3.91 18.14) = 99.521% kept
HA THR 2 - HN GLY 76 9.091% * 0.0997% (0.87 1.0 0.02 0.02) = 0.100%
HA THR 85 - HN GLY 76 9.091% * 0.0865% (0.76 1.0 0.02 0.02) = 0.087%
HB THR 2 - HN GLY 76 9.091% * 0.0645% (0.57 1.0 0.02 0.02) = 0.065%
HA LYS+ 92 - HN GLY 76 9.091% * 0.0645% (0.57 1.0 0.02 0.02) = 0.065%
HA LYS+ 99 - HN GLY 76 9.091% * 0.0645% (0.57 1.0 0.02 0.02) = 0.065%
HB THR 85 - HN GLY 76 9.091% * 0.0308% (0.27 1.0 0.02 0.02) = 0.031%
HA ALA 116 - HN GLY 76 9.091% * 0.0197% (0.17 1.0 0.02 0.02) = 0.020%
HA LEU 37 - HN GLY 76 9.091% * 0.0175% (0.15 1.0 0.02 0.02) = 0.017%
HA GLU- 89 - HN GLY 76 9.091% * 0.0175% (0.15 1.0 0.02 0.02) = 0.017%
HA GLU- 3 - HN GLY 76 9.091% * 0.0135% (0.12 1.0 0.02 0.02) = 0.013%
Peak 1167 (4.33, 9.25, 110.90 ppm):
8 chemical-shift based assignments, quality = 0.858, support = 5.29, residual support = 22.9:
O HA ASP- 75 - HN GLY 76 12.500% * 99.1390% (0.87 10.0 5.33 23.12) = 99.139% kept
HA LYS+ 69 - HN GLY 76 12.500% * 0.3634% (0.73 1.0 0.09 0.02) = 0.363%
HA ALA 65 - HN GLY 76 12.500% * 0.1311% (0.27 1.0 0.08 0.02) = 0.131%
HA SER 95 - HN GLY 76 12.500% * 0.0897% (0.78 1.0 0.02 0.02) = 0.090%
HA ASP- 55 - HN GLY 76 12.500% * 0.0868% (0.76 1.0 0.02 0.02) = 0.087%
HA LYS+ 66 - HN GLY 76 12.500% * 0.0764% (0.67 1.0 0.02 0.02) = 0.076%
HA ASN 29 - HN GLY 76 12.500% * 0.0687% (0.60 1.0 0.02 0.02) = 0.069%
HA VAL 82 - HN GLY 76 12.500% * 0.0448% (0.39 1.0 0.02 0.02) = 0.045%
Peak 1168 (0.80, 9.25, 110.90 ppm):
4 chemical-shift based assignments, quality = 0.697, support = 6.13, residual support = 14.4:
QD2 LEU 7 - HN GLY 76 25.000% * 73.6003% (0.73 7.83 19.54) = 73.600% kept
QG2 THR 10 - HN GLY 76 25.000% * 13.3769% (0.52 2.00 0.39) = 13.377% kept
QD2 LEU 61 - HN GLY 76 25.000% * 7.8397% (0.63 0.96 0.02) = 7.840% kept
QD2 LEU 28 - HN GLY 76 25.000% * 5.1831% (0.78 0.51 0.02) = 5.183% kept
Peak 1169 (7.60, 9.25, 110.90 ppm):
5 chemical-shift based assignments, quality = 0.838, support = 5.3, residual support = 22.4:
T HN TYR 77 - HN GLY 76 20.000% * 49.9176% (0.87 10.00 5.35 22.99) = 49.918% kept
T HN ASP- 75 - HN GLY 76 20.000% * 47.2200% (0.83 10.00 5.46 23.12) = 47.220% kept
HD21 ASN 88 - HN GLY 76 20.000% * 2.6030% (0.46 1.00 1.98 1.58) = 2.603% kept
HN PHE 16 - HN GLY 76 20.000% * 0.2178% (0.19 1.00 0.39 0.02) = 0.218%
HE21 GLN 56 - HN GLY 76 20.000% * 0.0417% (0.73 1.00 0.02 0.02) = 0.042%
Peak 1170 (5.15, 9.25, 110.90 ppm):
3 chemical-shift based assignments, quality = 0.802, support = 4.57, residual support = 16.1:
HA LEU 7 - HN GLY 76 33.333% * 80.7972% (0.83 5.31 19.54) = 80.797% kept
HA PHE 51 - HN GLY 76 33.333% * 19.1531% (0.70 1.49 1.50) = 19.153% kept
HA THR 11 - HN GLY 76 33.333% * 0.0497% (0.13 0.02 0.02) = 0.050%
Peak 1171 (3.32, 9.25, 110.90 ppm):
4 chemical-shift based assignments, quality = 0.784, support = 3.32, residual support = 11.5:
HD2 ARG+ 74 - HN GLY 76 25.000% * 40.8787% (0.87 3.43 4.38) = 40.879% kept
QB TYR 77 - HN GLY 76 25.000% * 38.0888% (0.87 3.20 22.99) = 38.089% kept
HA ARG+ 74 - HN GLY 76 25.000% * 20.8782% (0.46 3.33 4.38) = 20.878% kept
HB2 HIS 80 - HN GLY 76 25.000% * 0.1543% (0.57 0.02 0.02) = 0.154%
Peak 1172 (2.78, 9.25, 110.90 ppm):
3 chemical-shift based assignments, quality = 0.841, support = 2.53, residual support = 4.54:
HB2 ASP- 6 - HN GLY 76 33.333% * 62.4283% (0.87 3.12 6.43) = 62.428% kept
QB ASN 88 - HN GLY 76 33.333% * 33.3356% (0.86 1.68 1.58) = 33.336% kept
HG2 GLU- 36 - HN GLY 76 33.333% * 4.2360% (0.36 0.51 0.02) = 4.236% kept
Peak 1173 (4.48, 9.25, 110.90 ppm):
7 chemical-shift based assignments, quality = 0.638, support = 0.421, residual support = 0.166:
HA ASP- 44 - HN GLY 76 14.286% * 42.7897% (0.84 0.43 0.13) = 42.790% kept
HA MET 102 - HN GLY 76 14.286% * 25.3232% (0.30 0.73 0.41) = 25.323% kept
HA ALA 13 - HN GLY 76 14.286% * 15.5607% (0.81 0.17 0.02) = 15.561% kept
HA THR 62 - HN GLY 76 14.286% * 12.0449% (0.57 0.18 0.02) = 12.045% kept
HA THR 14 - HN GLY 76 14.286% * 2.9317% (0.27 0.09 0.02) = 2.932% kept
HA ASP- 90 - HN GLY 76 14.286% * 0.9926% (0.43 0.02 0.02) = 0.993%
HA MET 96 - HN GLY 76 14.286% * 0.3571% (0.15 0.02 0.02) = 0.357%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1174 (1.65, 9.25, 110.90 ppm):
13 chemical-shift based assignments, quality = 0.835, support = 4.09, residual support = 17.4:
HB2 LEU 7 - HN GLY 76 7.692% * 44.6097% (0.87 4.49 19.54) = 44.610% kept
HG LEU 7 - HN GLY 76 7.692% * 44.4782% (0.84 4.62 19.54) = 44.478% kept
QD LYS+ 119 - HN GLY 76 7.692% * 3.7964% (0.76 0.44 0.22) = 3.796% kept
QD LYS+ 99 - HN GLY 76 7.692% * 2.3408% (0.73 0.28 0.02) = 2.341% kept
QB LYS+ 118 - HN GLY 76 7.692% * 1.8896% (0.81 0.21 0.02) = 1.890% kept
QD LYS+ 120 - HN GLY 76 7.692% * 1.5643% (0.67 0.21 0.02) = 1.564% kept
HB3 LYS+ 58 - HN GLY 76 7.692% * 0.8528% (0.13 0.59 0.02) = 0.853%
QD LYS+ 92 - HN GLY 76 7.692% * 0.1448% (0.63 0.02 0.02) = 0.145%
HB2 ARG+ 47 - HN GLY 76 7.692% * 0.1129% (0.49 0.02 0.02) = 0.113%
HG2 LYS+ 34 - HN GLY 76 7.692% * 0.0748% (0.33 0.02 0.02) = 0.075%
HD3 LYS+ 34 - HN GLY 76 7.692% * 0.0615% (0.27 0.02 0.02) = 0.062%
HD3 LYS+ 33 - HN GLY 76 7.692% * 0.0394% (0.17 0.02 0.02) = 0.039%
HB VAL 73 - HN GLY 76 7.692% * 0.0349% (0.15 0.02 0.02) = 0.035%
Peak 1176 (6.92, 9.25, 110.90 ppm):
4 chemical-shift based assignments, quality = 0.67, support = 2.59, residual support = 11.9:
QD TYR 77 - HN GLY 76 25.000% * 49.4106% (0.57 3.71 22.99) = 49.411% kept
HD22 ASN 88 - HN GLY 76 25.000% * 35.2753% (0.83 1.81 1.58) = 35.275% kept
QD TYR 22 - HN GLY 76 25.000% * 13.6489% (0.70 0.83 0.15) = 13.649% kept
HN GLY 59 - HN GLY 76 25.000% * 1.6652% (0.22 0.32 0.02) = 1.665% kept
Peak 1177 (6.72, 9.25, 110.90 ppm):
2 chemical-shift based assignments, quality = 0.843, support = 3.83, residual support = 5.83:
QD TYR 5 - HN GLY 76 50.000% * 59.2820% (0.84 4.39 8.81) = 59.282% kept
QD PHE 51 - HN GLY 76 50.000% * 40.7180% (0.84 3.01 1.50) = 40.718% kept
Peak 1178 (8.20, 8.18, 110.89 ppm):
2 diagonal assignments:
HN GLY 86 - HN GLY 86 (0.63) kept
HN GLY 64 - HN GLY 64 (0.24) kept
Peak 1180 (8.64, 8.18, 110.89 ppm):
10 chemical-shift based assignments, quality = 0.633, support = 3.72, residual support = 18.6:
T HN THR 85 - HN GLY 86 10.000% * 57.1831% (0.81 10.00 4.86 29.58) = 57.183% kept
T HN VAL 84 - HN GLY 86 10.000% * 30.6931% (0.44 10.00 2.79 5.41) = 30.693% kept
T HN THR 85 - HN GLY 64 10.000% * 8.8586% (0.31 10.00 0.80 0.44) = 8.859% kept
T HN VAL 84 - HN GLY 64 10.000% * 3.1653% (0.17 10.00 0.54 0.02) = 3.165% kept
HN VAL 82 - HN GLY 86 10.000% * 0.0360% (0.51 1.00 0.02 0.02) = 0.036%
HN MET 1 - HN GLY 86 10.000% * 0.0190% (0.27 1.00 0.02 0.02) = 0.019%
HN LEU 61 - HN GLY 86 10.000% * 0.0171% (0.24 1.00 0.02 0.02) = 0.017%
HN VAL 82 - HN GLY 64 10.000% * 0.0139% (0.20 1.00 0.02 0.02) = 0.014%
HN MET 1 - HN GLY 64 10.000% * 0.0073% (0.10 1.00 0.02 0.02) = 0.007%
HN LEU 61 - HN GLY 64 10.000% * 0.0066% (0.09 1.00 0.02 0.02) = 0.007%
Peak 1181 (2.51, 8.18, 110.89 ppm):
8 chemical-shift based assignments, quality = 0.59, support = 2.2, residual support = 3.97:
HB3 ASP- 63 - HN GLY 64 12.500% * 45.4281% (0.37 3.93 8.46) = 45.428% kept
HB3 ASP- 30 - HN GLY 86 12.500% * 20.4371% (0.98 0.67 0.37) = 20.437% kept
HB3 ASP- 63 - HN GLY 86 12.500% * 16.8772% (0.97 0.56 0.02) = 16.877% kept
HB3 ASP- 30 - HN GLY 64 12.500% * 14.3498% (0.38 1.23 0.29) = 14.350% kept
QB MET 96 - HN GLY 64 12.500% * 2.4834% (0.18 0.44 0.02) = 2.483% kept
QB MET 96 - HN GLY 86 12.500% * 0.2949% (0.47 0.02 0.02) = 0.295%
QB ASP- 15 - HN GLY 86 12.500% * 0.0935% (0.15 0.02 0.02) = 0.093%
QB ASP- 15 - HN GLY 64 12.500% * 0.0360% (0.06 0.02 0.02) = 0.036%
Peak 1182 (3.52, 8.18, 110.89 ppm):
2 chemical-shift based assignments, quality = 0.393, support = 3.19, residual support = 15.9:
O HA2 GLY 64 - HN GLY 64 50.000% * 95.6984% (0.37 10.0 3.32 16.62) = 95.698% kept
HA2 GLY 64 - HN GLY 86 50.000% * 4.3016% (0.96 1.0 0.35 0.02) = 4.302% kept
Peak 1183 (2.92, 8.18, 110.89 ppm):
18 chemical-shift based assignments, quality = 0.569, support = 2.18, residual support = 3.73:
HB2 ASP- 63 - HN GLY 64 5.556% * 42.6621% (0.37 4.03 8.46) = 42.662% kept
HB2 ASP- 30 - HN GLY 86 5.556% * 19.6129% (0.97 0.71 0.37) = 19.613% kept
HB2 ASP- 30 - HN GLY 64 5.556% * 15.6109% (0.37 1.47 0.29) = 15.611% kept
HB2 ASP- 63 - HN GLY 86 5.556% * 15.0927% (0.97 0.55 0.02) = 15.093% kept
HB3 PHE 16 - HN GLY 64 5.556% * 3.6397% (0.36 0.36 0.02) = 3.640% kept
HB2 ASP- 70 - HN GLY 86 5.556% * 0.5502% (0.97 0.02 0.02) = 0.550%
HB3 PHE 16 - HN GLY 86 5.556% * 0.5322% (0.94 0.02 0.02) = 0.532%
HD3 ARG+ 74 - HN GLY 86 5.556% * 0.5091% (0.90 0.02 0.02) = 0.509%
HB2 ASP- 54 - HN GLY 86 5.556% * 0.3567% (0.63 0.02 0.02) = 0.357%
HE3 LYS+ 33 - HN GLY 86 5.556% * 0.3345% (0.59 0.02 0.02) = 0.334%
HB2 ASP- 70 - HN GLY 64 5.556% * 0.2119% (0.37 0.02 0.02) = 0.212%
HD3 ARG+ 74 - HN GLY 64 5.556% * 0.1961% (0.35 0.02 0.02) = 0.196%
HE2 LYS+ 33 - HN GLY 86 5.556% * 0.1533% (0.27 0.02 0.02) = 0.153%
HE3 LYS+ 58 - HN GLY 86 5.556% * 0.1533% (0.27 0.02 0.02) = 0.153%
HB2 ASP- 54 - HN GLY 64 5.556% * 0.1374% (0.24 0.02 0.02) = 0.137%
HE3 LYS+ 33 - HN GLY 64 5.556% * 0.1288% (0.23 0.02 0.02) = 0.129%
HE2 LYS+ 33 - HN GLY 64 5.556% * 0.0591% (0.10 0.02 0.02) = 0.059%
HE3 LYS+ 58 - HN GLY 64 5.556% * 0.0591% (0.10 0.02 0.02) = 0.059%
Peak 1184 (1.23, 8.18, 110.89 ppm):
8 chemical-shift based assignments, quality = 0.727, support = 3.61, residual support = 20.7:
QG2 THR 85 - HN GLY 86 12.500% * 69.1271% (0.90 4.58 29.58) = 69.127% kept
QG2 THR 10 - HN GLY 86 12.500% * 9.3253% (0.58 0.97 0.02) = 9.325% kept
HG LEU 31 - HN GLY 86 12.500% * 7.3229% (0.19 2.26 2.86) = 7.323% kept
QG2 THR 10 - HN GLY 64 12.500% * 6.8332% (0.22 1.84 0.27) = 6.833% kept
QG2 THR 85 - HN GLY 64 12.500% * 6.1751% (0.35 1.06 0.44) = 6.175% kept
HG LEU 31 - HN GLY 64 12.500% * 0.9233% (0.07 0.74 0.02) = 0.923%
HB3 LEU 61 - HN GLY 86 12.500% * 0.2116% (0.63 0.02 0.02) = 0.212%
HB3 LEU 61 - HN GLY 64 12.500% * 0.0815% (0.24 0.02 0.02) = 0.081%
Peak 1187 (0.84, 8.18, 110.89 ppm):
24 chemical-shift based assignments, quality = 0.787, support = 2.18, residual support = 3.48:
QG1 VAL 84 - HN GLY 86 4.167% * 32.8281% (0.90 3.00 5.41) = 32.828% kept
QG2 VAL 84 - HN GLY 86 4.167% * 31.1097% (0.97 2.65 5.41) = 31.110% kept
QG2 THR 10 - HN GLY 86 4.167% * 8.0344% (0.69 0.97 0.02) = 8.034% kept
QG2 VAL 84 - HN GLY 64 4.167% * 7.6110% (0.37 1.68 0.02) = 7.611% kept
QG2 THR 10 - HN GLY 64 4.167% * 5.8873% (0.26 1.84 0.27) = 5.887% kept
QG1 VAL 84 - HN GLY 64 4.167% * 3.4178% (0.35 0.81 0.02) = 3.418% kept
QG2 ILE 9 - HN GLY 86 4.167% * 3.3883% (0.92 0.30 0.02) = 3.388% kept
QG2 ILE 79 - HN GLY 86 4.167% * 2.8171% (0.96 0.24 0.02) = 2.817% kept
QD1 ILE 9 - HN GLY 86 4.167% * 2.5225% (0.85 0.25 0.02) = 2.522% kept
QG2 ILE 9 - HN GLY 64 4.167% * 0.5195% (0.36 0.12 0.02) = 0.519%
QD1 ILE 9 - HN GLY 64 4.167% * 0.3418% (0.33 0.09 0.02) = 0.342%
QD2 LEU 61 - HN GLY 64 4.167% * 0.3161% (0.08 0.31 0.02) = 0.316%
QG2 VAL 39 - HN GLY 86 4.167% * 0.2286% (0.94 0.02 0.02) = 0.229%
HG LEU 71 - HN GLY 86 4.167% * 0.2124% (0.87 0.02 0.02) = 0.212%
QD1 LEU 68 - HN GLY 86 4.167% * 0.1437% (0.59 0.02 0.02) = 0.144%
QD2 LEU 37 - HN GLY 86 4.167% * 0.1246% (0.51 0.02 0.02) = 0.125%
QG2 ILE 79 - HN GLY 64 4.167% * 0.0894% (0.37 0.02 0.02) = 0.089%
QG2 VAL 39 - HN GLY 64 4.167% * 0.0880% (0.36 0.02 0.02) = 0.088%
HG LEU 71 - HN GLY 64 4.167% * 0.0818% (0.34 0.02 0.02) = 0.082%
QD1 LEU 50 - HN GLY 86 4.167% * 0.0591% (0.24 0.02 0.02) = 0.059%
QD1 LEU 68 - HN GLY 64 4.167% * 0.0553% (0.23 0.02 0.02) = 0.055%
QD2 LEU 61 - HN GLY 86 4.167% * 0.0527% (0.22 0.02 0.02) = 0.053%
QD2 LEU 37 - HN GLY 64 4.167% * 0.0480% (0.20 0.02 0.02) = 0.048%
QD1 LEU 50 - HN GLY 64 4.167% * 0.0227% (0.09 0.02 0.02) = 0.023%
Peak 1189 (1.39, 8.18, 110.89 ppm):
14 chemical-shift based assignments, quality = 0.303, support = 1.83, residual support = 50.8:
HG LEU 28 - HN GLY 64 7.143% * 36.4461% (0.26 2.72 127.31) = 36.446% kept
HG LEU 28 - HN GLY 86 7.143% * 20.8218% (0.67 0.60 0.59) = 20.822% kept
QB ALA 65 - HN GLY 64 7.143% * 15.7100% (0.10 2.89 27.23) = 15.710% kept
QG2 THR 10 - HN GLY 86 7.143% * 10.3793% (0.21 0.97 0.02) = 10.379% kept
QG2 THR 10 - HN GLY 64 7.143% * 7.6055% (0.08 1.84 0.27) = 7.606% kept
HB3 LYS+ 58 - HN GLY 64 7.143% * 5.0778% (0.31 0.31 0.02) = 5.078% kept
QG LYS+ 119 - HN GLY 86 7.143% * 1.0141% (0.98 0.02 0.02) = 1.014% kept
HB3 LYS+ 58 - HN GLY 86 7.143% * 0.8490% (0.82 0.02 0.02) = 0.849%
HB2 ARG+ 74 - HN GLY 86 7.143% * 0.7750% (0.75 0.02 0.02) = 0.775%
QG LYS+ 119 - HN GLY 64 7.143% * 0.3906% (0.38 0.02 0.02) = 0.391%
HB2 ARG+ 74 - HN GLY 64 7.143% * 0.2985% (0.29 0.02 0.02) = 0.298%
QB ALA 65 - HN GLY 86 7.143% * 0.2820% (0.27 0.02 0.02) = 0.282%
HB3 LEU 7 - HN GLY 86 7.143% * 0.2529% (0.24 0.02 0.02) = 0.253%
HB3 LEU 7 - HN GLY 64 7.143% * 0.0974% (0.09 0.02 0.02) = 0.097%
Peak 1190 (0.51, 8.18, 110.89 ppm):
2 chemical-shift based assignments, quality = 0.518, support = 4.0, residual support = 93.3:
QD1 LEU 28 - HN GLY 64 50.000% * 73.1665% (0.36 5.20 127.31) = 73.166% kept
QD1 LEU 28 - HN GLY 86 50.000% * 26.8335% (0.94 0.73 0.59) = 26.834% kept
Peak 1191 (7.99, 8.18, 110.89 ppm):
8 chemical-shift based assignments, quality = 0.53, support = 3.04, residual support = 18.2:
T HN ALA 65 - HN GLY 64 12.500% * 66.7607% (0.36 10.00 4.38 27.23) = 66.761% kept
T HN ALA 65 - HN GLY 86 12.500% * 29.4884% (0.92 10.00 0.34 0.02) = 29.488% kept
HD21 ASN 12 - HN GLY 86 12.500% * 2.4658% (0.55 1.00 0.48 0.02) = 2.466% kept
HN ALA 24 - HN GLY 86 12.500% * 1.0829% (0.67 1.00 0.17 0.02) = 1.083% kept
HN LYS+ 109 - HN GLY 86 12.500% * 0.0822% (0.44 1.00 0.02 0.02) = 0.082%
HN ALA 24 - HN GLY 64 12.500% * 0.0485% (0.26 1.00 0.02 0.02) = 0.048%
HD21 ASN 12 - HN GLY 64 12.500% * 0.0400% (0.21 1.00 0.02 0.14) = 0.040%
HN LYS+ 109 - HN GLY 64 12.500% * 0.0316% (0.17 1.00 0.02 0.02) = 0.032%
Peak 1193 (6.63, 7.44, 110.47 ppm):
1 chemical-shift based assignment, quality = 0.784, support = 2.52, residual support = 156.1:
O T HE22 GLN 49 - HE21 GLN 49 100.000% *100.0000% (0.78 10.0 10.00 2.52 156.11) = 100.000% kept
Peak 1194 (2.04, 7.44, 110.47 ppm):
13 chemical-shift based assignments, quality = 0.753, support = 3.94, residual support = 148.5:
O HG3 GLN 49 - HE21 GLN 49 7.692% * 95.0652% (0.77 10.0 4.12 156.11) = 95.065% kept
HB ILE 79 - HE21 GLN 49 7.692% * 3.4262% (0.65 1.0 0.85 1.82) = 3.426% kept
QB MET 18 - HE21 GLN 49 7.692% * 0.6744% (0.75 1.0 0.15 0.02) = 0.674%
HB VAL 97 - HE21 GLN 49 7.692% * 0.4155% (0.81 1.0 0.08 0.02) = 0.416%
QG MET 96 - HE21 GLN 49 7.692% * 0.1005% (0.81 1.0 0.02 0.02) = 0.100%
HB VAL 114 - HE21 GLN 49 7.692% * 0.0872% (0.70 1.0 0.02 0.02) = 0.087%
QB LYS+ 99 - HE21 GLN 49 7.692% * 0.0805% (0.65 1.0 0.02 0.02) = 0.080%
HG3 GLU- 60 - HE21 GLN 49 7.692% * 0.0451% (0.36 1.0 0.02 1.12) = 0.045%
HG3 MET 46 - HE21 GLN 49 7.692% * 0.0279% (0.23 1.0 0.02 0.63) = 0.028%
HB3 LYS+ 34 - HE21 GLN 49 7.692% * 0.0224% (0.18 1.0 0.02 0.02) = 0.022%
HB2 GLN 56 - HE21 GLN 49 7.692% * 0.0199% (0.16 1.0 0.02 0.24) = 0.020%
HB2 LEU 31 - HE21 GLN 49 7.692% * 0.0176% (0.14 1.0 0.02 0.02) = 0.018%
HB VAL 38 - HE21 GLN 49 7.692% * 0.0176% (0.14 1.0 0.02 0.02) = 0.018%
Peak 1195 (2.23, 7.44, 110.47 ppm):
5 chemical-shift based assignments, quality = 0.715, support = 3.58, residual support = 147.9:
O HG2 GLN 49 - HE21 GLN 49 20.000% * 94.6977% (0.73 10.0 3.73 156.11) = 94.698% kept
HG2 PRO 23 - HE21 GLN 49 20.000% * 4.4398% (0.56 1.0 1.22 0.56) = 4.440% kept
HG2 MET 46 - HE21 GLN 49 20.000% * 0.7297% (0.70 1.0 0.16 0.63) = 0.730%
QG GLU- 94 - HE21 GLN 49 20.000% * 0.1035% (0.80 1.0 0.02 0.02) = 0.104%
HG3 GLU- 36 - HE21 GLN 49 20.000% * 0.0294% (0.23 1.0 0.02 0.02) = 0.029%
Peak 1196 (0.71, 7.44, 110.47 ppm):
6 chemical-shift based assignments, quality = 0.747, support = 1.69, residual support = 17.6:
QD1 LEU 57 - HE21 GLN 49 16.667% * 40.3425% (0.81 2.55 39.82) = 40.342% kept
QD1 ILE 79 - HE21 GLN 49 16.667% * 22.5182% (0.81 1.42 1.82) = 22.518% kept
QG1 VAL 82 - HE21 GLN 49 16.667% * 14.5698% (0.59 1.27 6.10) = 14.570% kept
QG2 VAL 73 - HE21 GLN 49 16.667% * 9.6337% (0.81 0.61 0.02) = 9.634% kept
QG2 VAL 4 - HE21 GLN 49 16.667% * 6.7836% (0.81 0.43 0.02) = 6.784% kept
QG2 THR 10 - HE21 GLN 49 16.667% * 6.1522% (0.28 1.15 3.77) = 6.152% kept
Peak 1197 (0.14, 7.44, 110.47 ppm):
1 chemical-shift based assignment, quality = 0.558, support = 5.07, residual support = 39.8:
QD2 LEU 57 - HE21 GLN 49 100.000% *100.0000% (0.56 5.07 39.82) = 100.000% kept
Peak 1198 (7.43, 7.44, 110.47 ppm):
1 diagonal assignment:
HE21 GLN 49 - HE21 GLN 49 (0.78) kept
Peak 1199 (1.61, 7.44, 110.47 ppm):
13 chemical-shift based assignments, quality = 0.485, support = 3.52, residual support = 104.0:
HB3 GLN 49 - HE21 GLN 49 7.692% * 62.4258% (0.62 4.44 156.11) = 62.426% kept
HB2 LEU 57 - HE21 GLN 49 7.692% * 16.0328% (0.28 2.55 39.82) = 16.033% kept
HB3 LYS+ 58 - HE21 GLN 49 7.692% * 12.5275% (0.25 2.19 1.10) = 12.527% kept
QD LYS+ 58 - HE21 GLN 49 7.692% * 4.3531% (0.16 1.20 1.10) = 4.353% kept
HB VAL 73 - HE21 GLN 49 7.692% * 3.3575% (0.43 0.35 0.02) = 3.357% kept
HB3 LEU 37 - HE21 GLN 49 7.692% * 0.3607% (0.80 0.02 0.02) = 0.361%
QD LYS+ 66 - HE21 GLN 49 7.692% * 0.2947% (0.65 0.02 0.02) = 0.295%
HD3 LYS+ 33 - HE21 GLN 49 7.692% * 0.1791% (0.40 0.02 0.02) = 0.179%
HD3 LYS+ 34 - HE21 GLN 49 7.692% * 0.1255% (0.28 0.02 0.02) = 0.126%
HG2 LYS+ 34 - HE21 GLN 49 7.692% * 0.1023% (0.23 0.02 0.02) = 0.102%
QB ARG+ 115 - HE21 GLN 49 7.692% * 0.1023% (0.23 0.02 0.02) = 0.102%
HG2 ARG+ 47 - HE21 GLN 49 7.692% * 0.0819% (0.18 0.02 3.25) = 0.082%
HB2 ARG+ 47 - HE21 GLN 49 7.692% * 0.0568% (0.13 0.02 3.25) = 0.057%
Peak 1201 (1.87, 7.44, 110.47 ppm):
12 chemical-shift based assignments, quality = 0.641, support = 1.06, residual support = 1.04:
HB2 LYS+ 58 - HE21 GLN 49 8.333% * 39.2893% (0.59 1.98 1.10) = 39.289% kept
QB GLU- 60 - HE21 GLN 49 8.333% * 13.6331% (0.77 0.53 1.12) = 13.633% kept
QB GLU- 98 - HE21 GLN 49 8.333% * 10.6657% (0.78 0.40 0.02) = 10.666% kept
HB2 LYS+ 69 - HE21 GLN 49 8.333% * 10.1117% (0.78 0.38 0.02) = 10.112% kept
HB VAL 39 - HE21 GLN 49 8.333% * 9.0887% (0.70 0.38 0.02) = 9.089% kept
QB GLU- 89 - HE21 GLN 49 8.333% * 8.0074% (0.65 0.37 0.02) = 8.007% kept
HB VAL 82 - HE21 GLN 49 8.333% * 7.2955% (0.28 0.78 6.10) = 7.296% kept
HG3 GLU- 3 - HE21 GLN 49 8.333% * 1.0905% (0.43 0.08 0.13) = 1.091% kept
QB GLU- 101 - HE21 GLN 49 8.333% * 0.3531% (0.53 0.02 0.02) = 0.353%
HG3 PRO 17 - HE21 GLN 49 8.333% * 0.2049% (0.30 0.02 0.02) = 0.205%
QB LYS+ 32 - HE21 GLN 49 8.333% * 0.1862% (0.28 0.02 0.02) = 0.186%
HB3 LYS+ 33 - HE21 GLN 49 8.333% * 0.0739% (0.11 0.02 0.02) = 0.074%
Peak 1204 (2.37, 7.44, 110.47 ppm):
2 chemical-shift based assignments, quality = 0.25, support = 0.971, residual support = 1.11:
HG2 GLU- 60 - HE21 GLN 49 50.000% * 98.7130% (0.25 0.98 1.12) = 98.713% kept
HB3 ASP- 55 - HE21 GLN 49 50.000% * 1.2870% (0.16 0.02 0.02) = 1.287% kept
Peak 1205 (7.43, 6.64, 110.46 ppm):
3 chemical-shift based assignments, quality = 0.876, support = 2.51, residual support = 155.9:
O HE21 GLN 49 - HE22 GLN 49 33.333% * 99.8442% (0.88 10.0 2.52 156.11) = 99.844% kept
HZ2 TRP 117 - HE22 GLN 49 33.333% * 0.0940% (0.83 1.0 0.02 0.02) = 0.094%
HN MET 26 - HE22 GLN 49 33.333% * 0.0618% (0.54 1.0 0.02 0.02) = 0.062%
Peak 1206 (2.03, 6.64, 110.46 ppm):
14 chemical-shift based assignments, quality = 0.811, support = 3.97, residual support = 150.4:
O HG3 GLN 49 - HE22 GLN 49 7.143% * 96.3103% (0.83 10.0 4.12 156.11) = 96.310% kept
HB ILE 79 - HE22 GLN 49 7.143% * 2.0398% (0.75 1.0 0.47 1.82) = 2.040% kept
QB MET 18 - HE22 GLN 49 7.143% * 0.7175% (0.85 1.0 0.15 0.02) = 0.717%
HB VAL 97 - HE22 GLN 49 7.143% * 0.4720% (0.89 1.0 0.09 0.02) = 0.472%
QG MET 96 - HE22 GLN 49 7.143% * 0.1041% (0.89 1.0 0.02 0.02) = 0.104%
HB VAL 114 - HE22 GLN 49 7.143% * 0.0936% (0.80 1.0 0.02 0.02) = 0.094%
QB LYS+ 99 - HE22 GLN 49 7.143% * 0.0871% (0.75 1.0 0.02 0.02) = 0.087%
HG3 GLU- 60 - HE22 GLN 49 7.143% * 0.0508% (0.44 1.0 0.02 1.12) = 0.051%
HG3 MET 46 - HE22 GLN 49 7.143% * 0.0322% (0.28 1.0 0.02 0.63) = 0.032%
HB3 LYS+ 34 - HE22 GLN 49 7.143% * 0.0260% (0.22 1.0 0.02 0.02) = 0.026%
HB2 GLN 56 - HE22 GLN 49 7.143% * 0.0183% (0.16 1.0 0.02 0.24) = 0.018%
HB ILE 9 - HE22 GLN 49 7.143% * 0.0161% (0.14 1.0 0.02 0.02) = 0.016%
HB2 LEU 31 - HE22 GLN 49 7.143% * 0.0161% (0.14 1.0 0.02 0.02) = 0.016%
HB VAL 38 - HE22 GLN 49 7.143% * 0.0161% (0.14 1.0 0.02 0.02) = 0.016%
Peak 1207 (6.63, 6.64, 110.46 ppm):
1 diagonal assignment:
HE22 GLN 49 - HE22 GLN 49 (0.86) kept
Peak 1208 (2.23, 6.64, 110.46 ppm):
6 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 151.5:
O HG2 GLN 49 - HE22 GLN 49 16.667% * 94.1110% (0.75 10.0 3.73 156.11) = 94.111% kept
HB2 GLN 49 - HE22 GLN 49 16.667% * 2.9598% (0.12 1.0 3.88 156.11) = 2.960% kept
HG2 PRO 23 - HE22 GLN 49 16.667% * 1.9631% (0.54 1.0 0.57 0.56) = 1.963% kept
HG2 MET 46 - HE22 GLN 49 16.667% * 0.8286% (0.83 1.0 0.16 0.63) = 0.829%
QG GLU- 94 - HE22 GLN 49 16.667% * 0.1124% (0.89 1.0 0.02 0.02) = 0.112%
HG3 GLU- 36 - HE22 GLN 49 16.667% * 0.0251% (0.20 1.0 0.02 0.02) = 0.025%
Peak 1209 (0.14, 6.64, 110.46 ppm):
1 chemical-shift based assignment, quality = 0.684, support = 5.6, residual support = 39.8:
QD2 LEU 57 - HE22 GLN 49 100.000% *100.0000% (0.68 5.60 39.82) = 100.000% kept
Peak 1210 (0.70, 6.64, 110.46 ppm):
6 chemical-shift based assignments, quality = 0.804, support = 1.67, residual support = 18.5:
QD1 LEU 57 - HE22 GLN 49 16.667% * 42.0444% (0.85 2.60 39.82) = 42.044% kept
QG1 VAL 82 - HE22 GLN 49 16.667% * 21.7054% (0.80 1.42 6.10) = 21.705% kept
QD1 ILE 79 - HE22 GLN 49 16.667% * 12.7045% (0.85 0.79 1.82) = 12.704% kept
QG2 VAL 73 - HE22 GLN 49 16.667% * 10.1148% (0.86 0.61 0.02) = 10.115% kept
QG2 VAL 4 - HE22 GLN 49 16.667% * 7.0049% (0.85 0.43 0.02) = 7.005% kept
QG2 THR 10 - HE22 GLN 49 16.667% * 6.4259% (0.29 1.15 3.77) = 6.426% kept
Peak 1211 (1.60, 6.64, 110.46 ppm):
11 chemical-shift based assignments, quality = 0.72, support = 3.37, residual support = 94.6:
HB3 GLN 49 - HE22 GLN 49 9.091% * 54.6300% (0.89 4.44 156.11) = 54.630% kept
HB2 LEU 57 - HE22 GLN 49 9.091% * 22.7068% (0.65 2.54 39.82) = 22.707% kept
HB3 LYS+ 58 - HE22 GLN 49 9.091% * 10.4864% (0.32 2.37 1.10) = 10.486% kept
QD LYS+ 58 - HE22 GLN 49 9.091% * 8.7289% (0.47 1.35 1.10) = 8.729% kept
HG2 ARG+ 47 - HE22 GLN 49 9.091% * 1.8510% (0.51 0.27 3.25) = 1.851% kept
HB VAL 73 - HE22 GLN 49 9.091% * 0.8421% (0.18 0.34 0.02) = 0.842%
QD LYS+ 66 - HE22 GLN 49 9.091% * 0.2467% (0.90 0.02 0.02) = 0.247%
HB3 LEU 37 - HE22 GLN 49 9.091% * 0.2212% (0.80 0.02 0.02) = 0.221%
QB ARG+ 115 - HE22 GLN 49 9.091% * 0.1596% (0.58 0.02 0.02) = 0.160%
HG3 LYS+ 34 - HE22 GLN 49 9.091% * 0.0841% (0.31 0.02 0.02) = 0.084%
HD3 LYS+ 33 - HE22 GLN 49 9.091% * 0.0432% (0.16 0.02 0.02) = 0.043%
Peak 1217 (1.88, 6.64, 110.46 ppm):
12 chemical-shift based assignments, quality = 0.658, support = 1.03, residual support = 1.02:
HB2 LYS+ 58 - HE22 GLN 49 8.333% * 38.4850% (0.54 1.93 1.10) = 38.485% kept
QB GLU- 60 - HE22 GLN 49 8.333% * 14.4558% (0.78 0.51 1.12) = 14.456% kept
HB2 LYS+ 69 - HE22 GLN 49 8.333% * 13.8893% (0.80 0.47 0.02) = 13.889% kept
QB GLU- 98 - HE22 GLN 49 8.333% * 12.1959% (0.89 0.37 0.02) = 12.196% kept
HB VAL 39 - HE22 GLN 49 8.333% * 10.8168% (0.85 0.35 0.02) = 10.817% kept
HB VAL 82 - HE22 GLN 49 8.333% * 6.9975% (0.22 0.86 6.10) = 6.998% kept
HG3 GLU- 3 - HE22 GLN 49 8.333% * 1.5939% (0.58 0.08 0.13) = 1.594% kept
QB GLU- 89 - HE22 GLN 49 8.333% * 0.5885% (0.80 0.02 0.02) = 0.588%
QB GLU- 101 - HE22 GLN 49 8.333% * 0.5015% (0.68 0.02 0.02) = 0.501%
HG3 PRO 17 - HE22 GLN 49 8.333% * 0.1824% (0.25 0.02 0.02) = 0.182%
QB LYS+ 32 - HE22 GLN 49 8.333% * 0.1636% (0.22 0.02 0.02) = 0.164%
HB3 LYS+ 33 - HE22 GLN 49 8.333% * 0.1299% (0.18 0.02 0.02) = 0.130%
Peak 1220 (4.42, 8.18, 110.29 ppm):
7 chemical-shift based assignments, quality = 0.855, support = 4.1, residual support = 15.2:
O HA TYR 107 - HN GLY 108 14.286% * 97.7843% (0.86 10.0 4.19 15.56) = 97.784% kept
HA SER 113 - HN GLY 108 14.286% * 1.5939% (0.85 1.0 0.33 0.02) = 1.594% kept
HA SER 103 - HN GLY 108 14.286% * 0.3787% (0.86 1.0 0.08 0.02) = 0.379%
HB THR 42 - HN GLY 108 14.286% * 0.0879% (0.77 1.0 0.02 0.02) = 0.088%
HA1 GLY 59 - HN GLY 108 14.286% * 0.0594% (0.52 1.0 0.02 0.02) = 0.059%
HA GLN 56 - HN GLY 108 14.286% * 0.0555% (0.49 1.0 0.02 0.02) = 0.055%
HA TYR 77 - HN GLY 108 14.286% * 0.0403% (0.35 1.0 0.02 0.02) = 0.040%
Peak 1221 (8.18, 8.18, 110.29 ppm):
1 diagonal assignment:
HN GLY 108 - HN GLY 108 (0.80) kept
Peak 1229 (4.80, 8.18, 110.29 ppm):
2 chemical-shift based assignments, quality = 0.329, support = 0.261, residual support = 0.206:
HA ASN 12 - HN GLY 108 50.000% * 74.9573% (0.15 0.34 0.27) = 74.957% kept
HA GLN 49 - HN GLY 108 50.000% * 25.0427% (0.86 0.02 0.02) = 25.043% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1231 (8.42, 7.32, 110.15 ppm):
4 chemical-shift based assignments, quality = 0.829, support = 5.29, residual support = 30.9:
T HN ALA 13 - HN THR 14 25.000% * 87.8374% (0.86 10.00 5.98 35.14) = 87.837% kept
T HN ARG+ 110 - HN THR 14 25.000% * 10.4723% (0.54 10.00 0.38 0.17) = 10.472% kept
HN SER 95 - HN THR 14 25.000% * 1.6460% (0.88 1.00 0.37 0.02) = 1.646% kept
HN GLU- 98 - HN THR 14 25.000% * 0.0443% (0.44 1.00 0.02 0.02) = 0.044%
Peak 1232 (7.32, 7.32, 110.15 ppm):
1 diagonal assignment:
HN THR 14 - HN THR 14 (0.89) kept
Peak 1233 (1.42, 7.32, 110.15 ppm):
9 chemical-shift based assignments, quality = 0.788, support = 4.45, residual support = 30.2:
QB ALA 13 - HN THR 14 11.111% * 85.1220% (0.88 4.80 35.14) = 85.122% kept
QG2 THR 10 - HN THR 14 11.111% * 9.9659% (0.14 3.63 2.77) = 9.966% kept
HG13 ILE 9 - HN THR 14 11.111% * 1.4006% (0.34 0.21 0.02) = 1.401% kept
HG2 LYS+ 58 - HN THR 14 11.111% * 1.3961% (0.89 0.08 0.02) = 1.396% kept
HB3 LYS+ 58 - HN THR 14 11.111% * 1.3594% (0.87 0.08 0.02) = 1.359% kept
HG3 LYS+ 66 - HN THR 14 11.111% * 0.3494% (0.86 0.02 0.02) = 0.349%
QB ALA 65 - HN THR 14 11.111% * 0.2342% (0.58 0.02 0.02) = 0.234%
HG2 ARG+ 78 - HN THR 14 11.111% * 0.1007% (0.25 0.02 0.02) = 0.101%
HB2 ARG+ 74 - HN THR 14 11.111% * 0.0717% (0.18 0.02 0.02) = 0.072%
Peak 1234 (4.50, 7.32, 110.15 ppm):
10 chemical-shift based assignments, quality = 0.72, support = 3.49, residual support = 29.1:
O HA THR 14 - HN THR 14 10.000% * 62.8541% (0.88 10.0 3.40 30.08) = 62.854% kept
O HA ALA 13 - HN THR 14 10.000% * 26.3621% (0.37 10.0 3.92 35.14) = 26.362% kept
HB THR 11 - HN THR 14 10.000% * 8.9671% (0.75 1.0 3.35 9.88) = 8.967% kept
HA THR 41 - HN THR 14 10.000% * 1.5618% (0.37 1.0 1.18 0.17) = 1.562% kept
HA MET 96 - HN THR 14 10.000% * 0.0636% (0.89 1.0 0.02 0.02) = 0.064%
HA ASP- 93 - HN THR 14 10.000% * 0.0607% (0.85 1.0 0.02 0.02) = 0.061%
HA ASP- 90 - HN THR 14 10.000% * 0.0556% (0.78 1.0 0.02 0.02) = 0.056%
HA THR 62 - HN THR 14 10.000% * 0.0466% (0.65 1.0 0.02 0.02) = 0.047%
HA PRO 23 - HN THR 14 10.000% * 0.0198% (0.28 1.0 0.02 0.02) = 0.020%
HA ASP- 44 - HN THR 14 10.000% * 0.0087% (0.12 1.0 0.02 0.92) = 0.009%
Peak 1235 (1.12, 7.32, 110.15 ppm):
9 chemical-shift based assignments, quality = 0.739, support = 3.71, residual support = 15.4:
QG2 THR 14 - HN THR 14 11.111% * 42.2810% (0.89 3.83 30.08) = 42.281% kept
QG2 THR 10 - HN THR 14 11.111% * 35.3635% (0.78 3.63 2.77) = 35.363% kept
QG2 THR 11 - HN THR 14 11.111% * 17.3716% (0.30 4.57 9.88) = 17.372% kept
HG3 ARG+ 78 - HN THR 14 11.111% * 4.1933% (0.85 0.40 0.02) = 4.193% kept
QG2 THR 2 - HN THR 14 11.111% * 0.2224% (0.89 0.02 0.12) = 0.222%
HB3 LYS+ 20 - HN THR 14 11.111% * 0.2185% (0.88 0.02 0.02) = 0.218%
HB3 LEU 68 - HN THR 14 11.111% * 0.2108% (0.85 0.02 0.02) = 0.211%
HG3 LYS+ 20 - HN THR 14 11.111% * 0.0999% (0.40 0.02 0.02) = 0.100%
HG3 LYS+ 32 - HN THR 14 11.111% * 0.0390% (0.16 0.02 0.02) = 0.039%
Peak 1236 (4.80, 7.32, 110.15 ppm):
1 chemical-shift based assignment, quality = 0.876, support = 0.43, residual support = 0.43:
HA GLN 49 - HN THR 14 100.000% *100.0000% (0.88 0.43 0.43) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1237 (4.18, 7.32, 110.15 ppm):
9 chemical-shift based assignments, quality = 0.676, support = 4.21, residual support = 27.9:
O HB THR 14 - HN THR 14 11.111% * 92.7501% (0.68 10.0 4.47 30.08) = 92.750% kept
HA LEU 37 - HN THR 14 11.111% * 5.1206% (0.75 1.0 1.01 0.34) = 5.121% kept
HA THR 2 - HN THR 14 11.111% * 1.1989% (0.40 1.0 0.44 0.12) = 1.199% kept
HA GLU- 89 - HN THR 14 11.111% * 0.5432% (0.75 1.0 0.11 0.02) = 0.543%
HA THR 85 - HN THR 14 11.111% * 0.0928% (0.68 1.0 0.02 0.02) = 0.093%
HA LYS+ 118 - HN THR 14 11.111% * 0.0881% (0.65 1.0 0.02 0.02) = 0.088%
HA GLU- 98 - HN THR 14 11.111% * 0.0785% (0.58 1.0 0.02 0.02) = 0.079%
HA VAL 84 - HN THR 14 11.111% * 0.0687% (0.51 1.0 0.02 0.02) = 0.069%
HA1 GLY 76 - HN THR 14 11.111% * 0.0591% (0.44 1.0 0.02 0.02) = 0.059%
Peak 1239 (4.41, 7.32, 110.15 ppm):
9 chemical-shift based assignments, quality = 0.694, support = 0.985, residual support = 1.03:
HB THR 42 - HN THR 14 11.111% * 62.8595% (0.82 1.23 1.58) = 62.859% kept
HA TYR 107 - HN THR 14 11.111% * 24.2244% (0.58 0.67 0.12) = 24.224% kept
HA ARG+ 110 - HN THR 14 11.111% * 7.9874% (0.20 0.65 0.17) = 7.987% kept
HA1 GLY 59 - HN THR 14 11.111% * 1.1019% (0.89 0.02 0.02) = 1.102% kept
HA GLN 56 - HN THR 14 11.111% * 1.0897% (0.88 0.02 0.02) = 1.090% kept
HA SER 113 - HN THR 14 11.111% * 0.8902% (0.72 0.02 0.02) = 0.890%
HA SER 103 - HN THR 14 11.111% * 0.7636% (0.61 0.02 0.02) = 0.764%
HA ASP- 70 - HN THR 14 11.111% * 0.5849% (0.47 0.02 0.02) = 0.585%
HA ASP- 30 - HN THR 14 11.111% * 0.4984% (0.40 0.02 0.02) = 0.498%
Peak 1240 (8.03, 7.32, 110.15 ppm):
5 chemical-shift based assignments, quality = 0.724, support = 1.23, residual support = 0.746:
HN ASP- 44 - HN THR 14 20.000% * 77.1853% (0.82 1.39 0.92) = 77.185% kept
HN LYS+ 109 - HN THR 14 20.000% * 19.4369% (0.37 0.79 0.17) = 19.437% kept
HN LYS+ 92 - HN THR 14 20.000% * 2.8735% (0.54 0.08 0.02) = 2.874% kept
HN ALA 24 - HN THR 14 20.000% * 0.2670% (0.20 0.02 0.02) = 0.267%
HN VAL 114 - HN THR 14 20.000% * 0.2373% (0.18 0.02 0.02) = 0.237%
Peak 1242 (5.66, 7.32, 110.15 ppm):
1 chemical-shift based assignment, quality = 0.276, support = 1.6, residual support = 1.6:
HA HIS 80 - HN THR 14 100.000% *100.0000% (0.28 1.60 1.60) = 100.000% kept
Peak 1244 (0.97, 7.32, 110.15 ppm):
5 chemical-shift based assignments, quality = 0.833, support = 3.11, residual support = 2.54:
QG2 THR 10 - HN THR 14 20.000% * 52.8758% (0.87 3.63 2.77) = 52.876% kept
QG2 VAL 43 - HN THR 14 20.000% * 40.0966% (0.85 2.83 2.66) = 40.097% kept
QG2 THR 41 - HN THR 14 20.000% * 6.7924% (0.51 0.80 0.17) = 6.792% kept
HG LEU 57 - HN THR 14 20.000% * 0.1230% (0.37 0.02 0.02) = 0.123%
HG3 ARG+ 74 - HN THR 14 20.000% * 0.1123% (0.34 0.02 0.02) = 0.112%
Peak 1245 (4.54, 7.71, 110.13 ppm):
8 chemical-shift based assignments, quality = 0.558, support = 3.27, residual support = 23.9:
O HA THR 41 - HN THR 42 12.500% * 89.3268% (0.54 10.0 3.56 26.43) = 89.327% kept
HA SER 45 - HN THR 42 12.500% * 7.3820% (0.85 1.0 1.04 3.96) = 7.382% kept
HB THR 10 - HN THR 42 12.500% * 2.7401% (0.54 1.0 0.61 1.17) = 2.740% kept
HA PHE 91 - HN THR 42 12.500% * 0.1444% (0.87 1.0 0.02 0.02) = 0.144%
HA LYS+ 20 - HN THR 42 12.500% * 0.1393% (0.84 1.0 0.02 0.02) = 0.139%
HA TYR 100 - HN THR 42 12.500% * 0.1278% (0.77 1.0 0.02 0.02) = 0.128%
HA PRO 23 - HN THR 42 12.500% * 0.1069% (0.64 1.0 0.02 0.02) = 0.107%
HB THR 11 - HN THR 42 12.500% * 0.0328% (0.20 1.0 0.02 0.02) = 0.033%
Peak 1246 (1.19, 7.71, 110.13 ppm):
7 chemical-shift based assignments, quality = 0.778, support = 3.97, residual support = 17.6:
QG2 THR 42 - HN THR 42 14.286% * 74.5734% (0.82 4.84 23.30) = 74.573% kept
QG2 THR 10 - HN THR 42 14.286% * 20.4149% (0.63 1.71 1.17) = 20.415% kept
HG13 ILE 48 - HN THR 42 14.286% * 4.4465% (0.88 0.27 0.02) = 4.447% kept
QG LYS+ 118 - HN THR 42 14.286% * 0.2995% (0.79 0.02 0.02) = 0.299%
HB3 LEU 57 - HN THR 42 14.286% * 0.1253% (0.33 0.02 0.02) = 0.125%
QG2 THR 111 - HN THR 42 14.286% * 0.0743% (0.20 0.02 0.02) = 0.074%
HG2 ARG+ 74 - HN THR 42 14.286% * 0.0661% (0.18 0.02 0.02) = 0.066%
Peak 1247 (3.87, 7.71, 110.13 ppm):
12 chemical-shift based assignments, quality = 0.774, support = 2.45, residual support = 14.9:
HB THR 41 - HN THR 42 8.333% * 53.8448% (0.89 3.56 26.43) = 53.845% kept
HA VAL 39 - HN THR 42 8.333% * 17.2257% (0.88 1.15 0.13) = 17.226% kept
HB3 SER 45 - HN THR 42 8.333% * 14.4089% (0.64 1.31 3.96) = 14.409% kept
HA LYS+ 33 - HN THR 42 8.333% * 6.3133% (0.20 1.87 0.41) = 6.313% kept
HA LEU 68 - HN THR 42 8.333% * 3.3653% (0.64 0.31 0.02) = 3.365% kept
HA VAL 38 - HN THR 42 8.333% * 2.1324% (0.16 0.80 0.02) = 2.132% kept
HB3 SER 67 - HN THR 42 8.333% * 1.0911% (0.74 0.09 0.02) = 1.091% kept
HA1 GLY 108 - HN THR 42 8.333% * 1.0555% (0.79 0.08 0.02) = 1.055% kept
QB SER 95 - HN THR 42 8.333% * 0.3029% (0.89 0.02 0.02) = 0.303%
HD2 PRO 17 - HN THR 42 8.333% * 0.1137% (0.33 0.02 0.02) = 0.114%
QB SER 103 - HN THR 42 8.333% * 0.0935% (0.27 0.02 0.02) = 0.093%
HA1 GLY 64 - HN THR 42 8.333% * 0.0530% (0.16 0.02 0.02) = 0.053%
Peak 1248 (7.71, 7.71, 110.13 ppm):
1 diagonal assignment:
HN THR 42 - HN THR 42 (0.89) kept
Peak 1249 (0.97, 7.71, 110.13 ppm):
5 chemical-shift based assignments, quality = 0.777, support = 3.82, residual support = 29.4:
QG2 VAL 43 - HN THR 42 20.000% * 45.0711% (0.88 4.04 43.73) = 45.071% kept
QG2 THR 41 - HN THR 42 20.000% * 35.9971% (0.61 4.66 26.43) = 35.997% kept
QG2 THR 10 - HN THR 42 20.000% * 18.7999% (0.86 1.71 1.17) = 18.800% kept
HG LEU 57 - HN THR 42 20.000% * 0.0694% (0.27 0.02 0.02) = 0.069%
HG3 ARG+ 74 - HN THR 42 20.000% * 0.0625% (0.25 0.02 0.02) = 0.063%
Peak 1250 (4.08, 7.71, 110.13 ppm):
6 chemical-shift based assignments, quality = 0.582, support = 2.06, residual support = 2.81:
HB2 SER 45 - HN THR 42 16.667% * 62.2615% (0.79 1.62 3.96) = 62.262% kept
HA1 GLY 40 - HN THR 42 16.667% * 35.3914% (0.25 2.97 0.97) = 35.391% kept
HA1 GLY 25 - HN THR 42 16.667% * 0.8557% (0.88 0.02 0.02) = 0.856%
HB THR 106 - HN THR 42 16.667% * 0.5202% (0.54 0.02 0.02) = 0.520%
HA LYS+ 120 - HN THR 42 16.667% * 0.4856% (0.50 0.02 0.02) = 0.486%
HA THR 106 - HN THR 42 16.667% * 0.4856% (0.50 0.02 0.02) = 0.486%
Peak 1251 (8.90, 7.71, 110.13 ppm):
2 chemical-shift based assignments, quality = 0.779, support = 5.18, residual support = 42.4:
HN VAL 43 - HN THR 42 50.000% * 96.8901% (0.79 5.33 43.73) = 96.890% kept
HN LEU 7 - HN THR 42 50.000% * 3.1099% (0.30 0.45 0.02) = 3.110% kept
Peak 1253 (7.31, 7.71, 110.13 ppm):
4 chemical-shift based assignments, quality = 0.528, support = 3.59, residual support = 14.6:
HN THR 41 - HN THR 42 25.000% * 52.6077% (0.33 5.31 26.43) = 52.608% kept
HN THR 14 - HN THR 42 25.000% * 42.3828% (0.82 1.74 1.58) = 42.383% kept
HN VAL 38 - HN THR 42 25.000% * 4.8466% (0.14 1.19 0.02) = 4.847% kept
HE1 HIS 80 - HN THR 42 25.000% * 0.1629% (0.27 0.02 0.02) = 0.163%
Peak 1254 (0.83, 7.71, 110.13 ppm):
11 chemical-shift based assignments, quality = 0.652, support = 1.61, residual support = 0.697:
QG2 VAL 84 - HN THR 42 9.091% * 25.2180% (0.77 2.15 0.37) = 25.218% kept
HG LEU 71 - HN THR 42 9.091% * 25.0287% (0.87 1.88 1.46) = 25.029% kept
QG2 THR 10 - HN THR 42 9.091% * 15.6509% (0.60 1.71 1.17) = 15.651% kept
QG2 VAL 39 - HN THR 42 9.091% * 9.8215% (0.57 1.12 0.13) = 9.822% kept
QG1 VAL 84 - HN THR 42 9.091% * 8.1450% (0.50 1.06 0.37) = 8.145% kept
QD1 ILE 9 - HN THR 42 9.091% * 5.3977% (0.43 0.82 0.02) = 5.398% kept
QD2 LEU 37 - HN THR 42 9.091% * 3.6011% (0.18 1.34 0.26) = 3.601% kept
QD1 LEU 68 - HN THR 42 9.091% * 3.4662% (0.22 1.03 0.02) = 3.466% kept
QG2 ILE 9 - HN THR 42 9.091% * 2.5684% (0.54 0.31 0.02) = 2.568% kept
QG2 ILE 79 - HN THR 42 9.091% * 0.9490% (0.79 0.08 0.02) = 0.949%
QD2 LEU 61 - HN THR 42 9.091% * 0.1534% (0.50 0.02 0.02) = 0.153%
Peak 1258 (1.76, 7.71, 110.13 ppm):
9 chemical-shift based assignments, quality = 0.713, support = 2.71, residual support = 1.56:
HB3 LEU 71 - HN THR 42 11.111% * 28.9840% (0.77 3.23 1.46) = 28.984% kept
HD2 LYS+ 34 - HN THR 42 11.111% * 27.9290% (0.74 3.24 3.14) = 27.929% kept
HB2 LEU 37 - HN THR 42 11.111% * 20.7932% (0.57 3.11 0.26) = 20.793% kept
QD1 LEU 71 - HN THR 42 11.111% * 13.7621% (0.89 1.33 1.46) = 13.762% kept
QB ARG+ 78 - HN THR 42 11.111% * 2.8480% (0.88 0.28 0.02) = 2.848% kept
HB2 LEU 61 - HN THR 42 11.111% * 2.8310% (0.40 0.61 0.02) = 2.831% kept
HD2 LYS+ 20 - HN THR 42 11.111% * 1.5833% (0.25 0.55 0.02) = 1.583% kept
HB3 LYS+ 66 - HN THR 42 11.111% * 1.0632% (0.22 0.41 0.02) = 1.063% kept
QB LYS+ 109 - HN THR 42 11.111% * 0.2062% (0.88 0.02 0.02) = 0.206%
Peak 1259 (2.19, 7.71, 110.13 ppm):
12 chemical-shift based assignments, quality = 0.53, support = 3.94, residual support = 12.8:
HB2 GLU- 36 - HN THR 42 8.333% * 40.9571% (0.50 4.64 16.19) = 40.957% kept
HG3 GLU- 36 - HN THR 42 8.333% * 37.9342% (0.43 5.00 16.19) = 37.934% kept
HB2 MET 26 - HN THR 42 8.333% * 14.1351% (0.88 0.92 0.02) = 14.135% kept
HG LEU 68 - HN THR 42 8.333% * 4.2115% (0.88 0.27 0.02) = 4.212% kept
HG2 PRO 23 - HN THR 42 8.333% * 0.8362% (0.14 0.35 0.02) = 0.836%
HB2 LEU 68 - HN THR 42 8.333% * 0.3109% (0.88 0.02 0.02) = 0.311%
HG3 GLU- 19 - HN THR 42 8.333% * 0.3109% (0.88 0.02 0.02) = 0.311%
QG GLU- 89 - HN THR 42 8.333% * 0.3088% (0.88 0.02 0.02) = 0.309%
HG2 GLU- 3 - HN THR 42 8.333% * 0.3007% (0.85 0.02 0.02) = 0.301%
QG GLU- 101 - HN THR 42 8.333% * 0.3007% (0.85 0.02 0.02) = 0.301%
QG GLU- 98 - HN THR 42 8.333% * 0.2876% (0.82 0.02 0.02) = 0.288%
HB ILE 48 - HN THR 42 8.333% * 0.1063% (0.30 0.02 0.02) = 0.106%
Peak 1260 (4.56, 8.35, 109.39 ppm):
7 chemical-shift based assignments, quality = 0.822, support = 3.81, residual support = 33.0:
HB THR 10 - HN THR 11 14.286% * 99.0523% (0.83 3.85 33.34) = 99.052% kept
HA TYR 100 - HN THR 11 14.286% * 0.3487% (0.56 0.02 0.02) = 0.349%
HA ASP- 105 - HN THR 11 14.286% * 0.1371% (0.22 0.02 0.02) = 0.137%
HA ASP- 112 - HN THR 11 14.286% * 0.1371% (0.22 0.02 0.02) = 0.137%
HA PHE 91 - HN THR 11 14.286% * 0.1219% (0.20 0.02 0.02) = 0.122%
HA SER 45 - HN THR 11 14.286% * 0.1079% (0.17 0.02 0.02) = 0.108%
HA LYS+ 20 - HN THR 11 14.286% * 0.0950% (0.15 0.02 0.02) = 0.095%
Peak 1261 (4.83, 8.35, 109.39 ppm):
5 chemical-shift based assignments, quality = 0.602, support = 3.71, residual support = 29.1:
O HA THR 10 - HN THR 11 20.000% * 69.4634% (0.56 10.0 3.85 33.34) = 69.463% kept
HA ASN 12 - HN THR 11 20.000% * 18.3052% (0.96 1.0 3.09 29.93) = 18.305% kept
HA GLN 49 - HN THR 11 20.000% * 8.4037% (0.31 1.0 4.44 2.95) = 8.404% kept
HA ILE 79 - HN THR 11 20.000% * 3.8111% (0.25 1.0 2.49 4.75) = 3.811% kept
HA ASP- 54 - HN THR 11 20.000% * 0.0166% (0.13 1.0 0.02 0.02) = 0.017%
Peak 1262 (1.09, 8.35, 109.39 ppm):
5 chemical-shift based assignments, quality = 0.786, support = 5.35, residual support = 30.6:
QG2 THR 10 - HN THR 11 20.000% * 60.9474% (0.94 6.16 33.34) = 60.947% kept
QG2 THR 11 - HN THR 11 20.000% * 29.5643% (0.56 4.98 30.41) = 29.564% kept
QB ALA 81 - HN THR 11 20.000% * 8.4824% (0.56 1.43 15.45) = 8.482% kept
HG3 LYS+ 20 - HN THR 11 20.000% * 0.8380% (0.45 0.18 0.02) = 0.838%
HG3 LYS+ 32 - HN THR 11 20.000% * 0.1678% (0.80 0.02 0.02) = 0.168%
Peak 1263 (8.35, 8.35, 109.39 ppm):
1 diagonal assignment:
HN THR 11 - HN THR 11 (0.96) kept
Peak 1264 (5.12, 8.35, 109.39 ppm):
3 chemical-shift based assignments, quality = 0.972, support = 4.88, residual support = 27.7:
O HA THR 11 - HN THR 11 33.333% * 91.1591% (0.99 10.0 5.18 30.41) = 91.159% kept
HA MET 46 - HN THR 11 33.333% * 7.3715% (0.83 1.0 1.93 0.02) = 7.371% kept
HA PHE 51 - HN THR 11 33.333% * 1.4695% (0.48 1.0 0.66 0.71) = 1.469% kept
Peak 1265 (7.30, 8.35, 109.39 ppm):
3 chemical-shift based assignments, quality = 0.617, support = 5.21, residual support = 12.2:
HE1 HIS 80 - HN THR 11 33.333% * 55.3549% (0.68 5.64 14.72) = 55.355% kept
HN THR 14 - HN THR 11 33.333% * 40.6383% (0.56 5.02 9.88) = 40.638% kept
QE PHE 91 - HN THR 11 33.333% * 4.0068% (0.25 1.12 0.02) = 4.007% kept
Peak 1266 (8.50, 8.35, 109.39 ppm):
3 chemical-shift based assignments, quality = 0.951, support = 4.52, residual support = 17.0:
HN ASN 12 - HN THR 11 33.333% * 54.3530% (0.99 5.97 29.93) = 54.353% kept
HN GLU- 60 - HN THR 11 33.333% * 25.0248% (0.89 3.06 1.68) = 25.025% kept
HN LEU 68 - HN THR 11 33.333% * 20.6222% (0.92 2.45 1.73) = 20.622% kept
Peak 1268 (2.03, 8.35, 109.39 ppm):
13 chemical-shift based assignments, quality = 0.857, support = 2.91, residual support = 3.07:
HB ILE 79 - HN THR 11 7.692% * 35.2712% (0.99 3.82 4.75) = 35.271% kept
QB MET 18 - HN THR 11 7.692% * 26.8850% (0.99 2.91 2.78) = 26.885% kept
HG3 GLU- 60 - HN THR 11 7.692% * 17.3025% (0.76 2.43 1.68) = 17.302% kept
HG3 GLN 49 - HN THR 11 7.692% * 8.6531% (0.68 1.35 2.95) = 8.653% kept
HB ILE 9 - HN THR 11 7.692% * 8.6285% (0.34 2.72 1.08) = 8.629% kept
HB VAL 114 - HN THR 11 7.692% * 2.4703% (0.99 0.27 0.02) = 2.470% kept
QB LYS+ 99 - HN THR 11 7.692% * 0.1846% (0.99 0.02 0.02) = 0.185%
HB VAL 97 - HN THR 11 7.692% * 0.1719% (0.92 0.02 0.02) = 0.172%
QG MET 96 - HN THR 11 7.692% * 0.1616% (0.86 0.02 0.02) = 0.162%
HG3 MET 46 - HN THR 11 7.692% * 0.1054% (0.56 0.02 0.02) = 0.105%
HB3 LYS+ 34 - HN THR 11 7.692% * 0.0907% (0.48 0.02 0.02) = 0.091%
QG MET 102 - HN THR 11 7.692% * 0.0464% (0.25 0.02 0.02) = 0.046%
HB2 GLU- 19 - HN THR 11 7.692% * 0.0287% (0.15 0.02 0.02) = 0.029%
Peak 1269 (1.20, 8.35, 109.39 ppm):
6 chemical-shift based assignments, quality = 0.659, support = 4.99, residual support = 25.7:
QG2 THR 10 - HN THR 11 16.667% * 76.9343% (0.69 6.16 33.34) = 76.934% kept
HG13 ILE 48 - HN THR 11 16.667% * 9.6622% (0.83 0.64 0.02) = 9.662% kept
QG LYS+ 118 - HN THR 11 16.667% * 6.7055% (0.60 0.61 0.02) = 6.705% kept
HB3 LEU 57 - HN THR 11 16.667% * 6.4085% (0.15 2.30 1.30) = 6.409% kept
QG2 THR 42 - HN THR 11 16.667% * 0.2337% (0.64 0.02 0.02) = 0.234%
QG2 THR 85 - HN THR 11 16.667% * 0.0557% (0.15 0.02 0.02) = 0.056%
Peak 1270 (9.46, 8.35, 109.39 ppm):
2 chemical-shift based assignments, quality = 0.733, support = 4.5, residual support = 29.4:
T HN THR 10 - HN THR 11 50.000% * 86.0566% (0.83 10.00 4.69 33.34) = 86.057% kept
T HN LYS+ 58 - HN THR 11 50.000% * 13.9434% (0.13 10.00 3.34 4.80) = 13.943% kept
Peak 1271 (5.64, 8.35, 109.39 ppm):
1 chemical-shift based assignment, quality = 0.974, support = 4.06, residual support = 14.7:
HA HIS 80 - HN THR 11 100.000% *100.0000% (0.97 4.06 14.72) = 100.000% kept
Peak 1272 (0.87, 8.35, 109.39 ppm):
11 chemical-shift based assignments, quality = 0.666, support = 4.24, residual support = 20.3:
QG2 THR 10 - HN THR 11 9.091% * 59.9417% (0.79 6.16 33.34) = 59.942% kept
QD1 LEU 50 - HN THR 11 9.091% * 9.0010% (0.86 0.84 0.12) = 9.001% kept
QD1 ILE 9 - HN THR 11 9.091% * 7.3578% (0.25 2.40 1.08) = 7.358% kept
QD1 LEU 68 - HN THR 11 9.091% * 6.8788% (0.48 1.15 1.73) = 6.879% kept
QG2 ILE 9 - HN THR 11 9.091% * 5.6736% (0.17 2.64 1.08) = 5.674% kept
QG2 VAL 38 - HN THR 11 9.091% * 5.6662% (0.48 0.95 1.02) = 5.666% kept
QD2 LEU 37 - HN THR 11 9.091% * 2.1382% (0.56 0.31 0.02) = 2.138% kept
QG1 VAL 114 - HN THR 11 9.091% * 1.9922% (0.80 0.20 0.02) = 1.992% kept
QG1 VAL 84 - HN THR 11 9.091% * 0.7460% (0.20 0.31 0.14) = 0.746%
QG2 VAL 39 - HN THR 11 9.091% * 0.3610% (0.15 0.19 2.96) = 0.361%
QD1 LEU 7 - HN THR 11 9.091% * 0.2435% (0.99 0.02 0.02) = 0.243%
Peak 1273 (1.45, 8.35, 109.39 ppm):
7 chemical-shift based assignments, quality = 0.787, support = 2.89, residual support = 3.55:
HB3 LYS+ 58 - HN THR 11 14.286% * 36.9108% (0.99 3.65 4.80) = 36.911% kept
HG13 ILE 9 - HN THR 11 14.286% * 19.7488% (0.89 2.17 1.08) = 19.749% kept
HG12 ILE 79 - HN THR 11 14.286% * 14.3953% (0.60 2.34 4.75) = 14.395% kept
HG2 ARG+ 78 - HN THR 11 14.286% * 12.7795% (0.96 1.31 0.31) = 12.779% kept
QB ALA 13 - HN THR 11 14.286% * 9.7567% (0.25 3.86 5.43) = 9.757% kept
HG2 LYS+ 58 - HN THR 11 14.286% * 6.3776% (0.17 3.60 4.80) = 6.378% kept
HB2 LYS+ 21 - HN THR 11 14.286% * 0.0312% (0.15 0.02 0.02) = 0.031%
Peak 1274 (7.92, 8.35, 109.39 ppm):
2 chemical-shift based assignments, quality = 0.506, support = 0.0914, residual support = 0.02:
HN TRP 117 - HN THR 11 50.000% * 65.4817% (0.28 0.13 0.02) = 65.482% kept
HN LYS+ 120 - HN THR 11 50.000% * 34.5183% (0.94 0.02 0.02) = 34.518% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1275 (3.94, 8.19, 109.14 ppm):
7 chemical-shift based assignments, quality = 0.459, support = 1.11, residual support = 1.2:
O QA GLY 86 - HN GLY 87 14.286% * 55.3729% (0.47 10.0 1.20 1.27) = 55.373% kept
O QA GLY 87 - HN GLY 87 14.286% * 44.3604% (0.45 10.0 1.00 1.11) = 44.360% kept
HA GLU- 36 - HN GLY 87 14.286% * 0.0921% (0.47 1.0 0.02 0.02) = 0.092%
HD3 PRO 23 - HN GLY 87 14.286% * 0.0601% (0.31 1.0 0.02 0.02) = 0.060%
HA2 GLY 76 - HN GLY 87 14.286% * 0.0559% (0.28 1.0 0.02 0.02) = 0.056%
HA LEU 28 - HN GLY 87 14.286% * 0.0399% (0.20 1.0 0.02 0.02) = 0.040%
HB3 SER 27 - HN GLY 87 14.286% * 0.0186% (0.09 1.0 0.02 0.02) = 0.019%
Peak 1276 (8.18, 8.19, 109.14 ppm):
1 diagonal assignment:
HN GLY 87 - HN GLY 87 (0.53) kept
Peak 1277 (4.19, 8.19, 109.14 ppm):
12 chemical-shift based assignments, quality = 0.425, support = 1.17, residual support = 1.98:
HA THR 85 - HN GLY 87 8.333% * 64.6402% (0.54 1.39 2.83) = 64.640% kept
HA VAL 84 - HN GLY 87 8.333% * 15.2827% (0.12 1.48 0.96) = 15.283% kept
HA THR 2 - HN GLY 87 8.333% * 10.5205% (0.45 0.27 0.02) = 10.521% kept
HB THR 2 - HN GLY 87 8.333% * 4.5014% (0.17 0.31 0.02) = 4.501% kept
HB THR 14 - HN GLY 87 8.333% * 2.2651% (0.20 0.13 0.02) = 2.265% kept
HA1 GLY 76 - HN GLY 87 8.333% * 0.8066% (0.47 0.02 0.02) = 0.807%
HA GLU- 89 - HN GLY 87 8.333% * 0.4169% (0.24 0.02 0.43) = 0.417%
HA LEU 37 - HN GLY 87 8.333% * 0.4169% (0.24 0.02 0.02) = 0.417%
HA LYS+ 118 - HN GLY 87 8.333% * 0.3172% (0.18 0.02 0.02) = 0.317%
HA LYS+ 99 - HN GLY 87 8.333% * 0.2870% (0.17 0.02 0.02) = 0.287%
HA LYS+ 92 - HN GLY 87 8.333% * 0.2870% (0.17 0.02 0.02) = 0.287%
HA GLU- 98 - HN GLY 87 8.333% * 0.2585% (0.15 0.02 0.02) = 0.259%
Peak 1278 (4.77, 8.19, 109.14 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1286 (1.24, 8.19, 109.14 ppm):
6 chemical-shift based assignments, quality = 0.309, support = 2.07, residual support = 2.92:
QG2 THR 85 - HN GLY 87 16.667% * 46.8272% (0.35 2.50 2.83) = 46.827% kept
HG LEU 31 - HN GLY 87 16.667% * 30.9829% (0.24 2.39 4.99) = 30.983% kept
QG2 THR 10 - HN GLY 87 16.667% * 15.5188% (0.31 0.94 0.30) = 15.519% kept
HB3 LEU 61 - HN GLY 87 16.667% * 3.9790% (0.50 0.15 0.02) = 3.979% kept
HG LEU 50 - HN GLY 87 16.667% * 2.2381% (0.15 0.28 0.02) = 2.238% kept
HB3 LYS+ 58 - HN GLY 87 16.667% * 0.4540% (0.07 0.12 0.02) = 0.454%
Peak 1287 (0.85, 8.19, 109.14 ppm):
12 chemical-shift based assignments, quality = 0.482, support = 1.22, residual support = 0.576:
QG1 VAL 84 - HN GLY 87 8.333% * 35.2305% (0.53 1.85 0.96) = 35.231% kept
QG2 VAL 84 - HN GLY 87 8.333% * 20.1555% (0.43 1.31 0.96) = 20.156% kept
QD1 ILE 9 - HN GLY 87 8.333% * 14.3672% (0.54 0.75 0.02) = 14.367% kept
QG2 THR 10 - HN GLY 87 8.333% * 13.1724% (0.39 0.94 0.30) = 13.172% kept
QG2 ILE 9 - HN GLY 87 8.333% * 10.9698% (0.53 0.58 0.02) = 10.970% kept
QD1 LEU 68 - HN GLY 87 8.333% * 3.2181% (0.48 0.19 0.02) = 3.218% kept
QG2 ILE 79 - HN GLY 87 8.333% * 1.1181% (0.41 0.08 0.02) = 1.118% kept
QD1 LEU 7 - HN GLY 87 8.333% * 0.6402% (0.17 0.11 0.02) = 0.640%
QG2 VAL 39 - HN GLY 87 8.333% * 0.3713% (0.52 0.02 0.02) = 0.371%
QD2 LEU 37 - HN GLY 87 8.333% * 0.3213% (0.45 0.02 0.02) = 0.321%
HG LEU 71 - HN GLY 87 8.333% * 0.2333% (0.33 0.02 0.02) = 0.233%
QD1 LEU 50 - HN GLY 87 8.333% * 0.2024% (0.28 0.02 0.02) = 0.202%
Peak 1288 (8.71, 8.19, 109.14 ppm):
3 chemical-shift based assignments, quality = 0.233, support = 0.0623, residual support = 0.02:
HN SER 67 - HN GLY 87 33.333% * 64.8092% (0.20 0.09 0.02) = 64.809% kept
HN ALA 81 - HN GLY 87 33.333% * 26.1806% (0.35 0.02 0.02) = 26.181% kept
HN LYS+ 20 - HN GLY 87 33.333% * 9.0102% (0.12 0.02 0.02) = 9.010% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1290 (0.91, 7.88, 107.45 ppm):
7 chemical-shift based assignments, quality = 0.805, support = 4.63, residual support = 21.5:
QG1 VAL 39 - HN GLY 40 14.286% * 37.9566% (0.95 6.21 50.20) = 37.957% kept
QG2 THR 10 - HN GLY 40 14.286% * 20.4811% (0.87 3.63 3.72) = 20.481% kept
QG2 VAL 38 - HN GLY 40 14.286% * 19.1056% (0.57 5.22 7.23) = 19.106% kept
QD1 LEU 37 - HN GLY 40 14.286% * 11.4783% (0.49 3.65 2.53) = 11.478% kept
QG1 VAL 73 - HN GLY 40 14.286% * 7.5777% (0.95 1.24 0.02) = 7.578% kept
QG1 VAL 97 - HN GLY 40 14.286% * 3.3648% (0.95 0.55 0.02) = 3.365% kept
QG1 VAL 114 - HN GLY 40 14.286% * 0.0359% (0.28 0.02 0.02) = 0.036%
Peak 1291 (7.87, 7.88, 107.45 ppm):
1 diagonal assignment:
HN GLY 40 - HN GLY 40 (0.95) kept
Peak 1292 (8.31, 7.88, 107.45 ppm):
9 chemical-shift based assignments, quality = 0.964, support = 7.28, residual support = 47.1:
T HN VAL 39 - HN GLY 40 11.111% * 93.7983% (0.98 10.00 7.72 50.20) = 93.798% kept
HN LEU 28 - HN GLY 40 11.111% * 2.2191% (0.95 1.00 0.49 0.02) = 2.219% kept
HN ASP- 83 - HN GLY 40 11.111% * 1.3903% (0.34 1.00 0.85 0.02) = 1.390% kept
HN GLN 56 - HN GLY 40 11.111% * 1.3657% (0.84 1.00 0.34 0.16) = 1.366% kept
HN MET 102 - HN GLY 40 11.111% * 1.1316% (0.65 1.00 0.37 0.02) = 1.132% kept
HN ASP- 112 - HN GLY 40 11.111% * 0.0326% (0.34 1.00 0.02 0.02) = 0.033%
HN GLU- 101 - HN GLY 40 11.111% * 0.0326% (0.34 1.00 0.02 0.02) = 0.033%
HN GLU- 3 - HN GLY 40 11.111% * 0.0168% (0.18 1.00 0.02 0.02) = 0.017%
HN SER 103 - HN GLY 40 11.111% * 0.0130% (0.14 1.00 0.02 0.02) = 0.013%
Peak 1293 (3.90, 7.88, 107.45 ppm):
10 chemical-shift based assignments, quality = 0.624, support = 4.94, residual support = 24.6:
HA VAL 38 - HN GLY 40 10.000% * 56.8983% (0.98 1.0 4.38 7.23) = 56.898% kept
O HA VAL 39 - HN GLY 40 10.000% * 40.8666% (0.15 10.0 5.98 50.20) = 40.867% kept
HD3 PRO 23 - HN GLY 40 10.000% * 1.3091% (0.28 1.0 0.36 0.02) = 1.309% kept
HA LYS+ 33 - HN GLY 40 10.000% * 0.2505% (0.95 1.0 0.02 0.02) = 0.251%
HB3 SER 27 - HN GLY 40 10.000% * 0.1923% (0.73 1.0 0.02 0.02) = 0.192%
HA LEU 68 - HN GLY 40 10.000% * 0.1187% (0.45 1.0 0.02 0.02) = 0.119%
HB3 SER 45 - HN GLY 40 10.000% * 0.1187% (0.45 1.0 0.02 0.02) = 0.119%
HB3 SER 67 - HN GLY 40 10.000% * 0.0903% (0.34 1.0 0.02 0.02) = 0.090%
HA2 GLY 76 - HN GLY 40 10.000% * 0.0817% (0.31 1.0 0.02 0.02) = 0.082%
HA1 GLY 108 - HN GLY 40 10.000% * 0.0736% (0.28 1.0 0.02 0.02) = 0.074%
Peak 1294 (3.74, 7.88, 107.45 ppm):
2 chemical-shift based assignments, quality = 0.98, support = 5.03, residual support = 24.0:
O HA2 GLY 40 - HN GLY 40 50.000% * 99.9617% (0.98 10.0 5.03 23.98) = 99.962% kept
HA2 GLY 53 - HN GLY 40 50.000% * 0.0383% (0.38 1.0 0.02 0.02) = 0.038%
Peak 1295 (1.87, 7.88, 107.45 ppm):
12 chemical-shift based assignments, quality = 0.87, support = 5.63, residual support = 37.1:
HB VAL 39 - HN GLY 40 8.333% * 73.7651% (0.87 7.18 50.20) = 73.765% kept
QB GLU- 98 - HN GLY 40 8.333% * 18.0275% (0.97 1.58 0.26) = 18.027% kept
QB GLU- 89 - HN GLY 40 8.333% * 7.0219% (0.80 0.74 0.02) = 7.022% kept
HB2 LYS+ 69 - HN GLY 40 8.333% * 0.2287% (0.97 0.02 0.02) = 0.229%
QB GLU- 60 - HN GLY 40 8.333% * 0.2242% (0.95 0.02 0.02) = 0.224%
HB2 LYS+ 58 - HN GLY 40 8.333% * 0.1721% (0.73 0.02 0.02) = 0.172%
QB GLU- 101 - HN GLY 40 8.333% * 0.1533% (0.65 0.02 0.02) = 0.153%
HG3 GLU- 3 - HN GLY 40 8.333% * 0.1247% (0.53 0.02 0.02) = 0.125%
HG3 PRO 17 - HN GLY 40 8.333% * 0.0889% (0.38 0.02 0.02) = 0.089%
QB LYS+ 32 - HN GLY 40 8.333% * 0.0808% (0.34 0.02 0.02) = 0.081%
HB VAL 82 - HN GLY 40 8.333% * 0.0808% (0.34 0.02 0.02) = 0.081%
HB3 LYS+ 33 - HN GLY 40 8.333% * 0.0321% (0.14 0.02 0.02) = 0.032%
Peak 1296 (4.06, 7.88, 107.45 ppm):
5 chemical-shift based assignments, quality = 0.969, support = 4.15, residual support = 23.7:
O HA1 GLY 40 - HN GLY 40 20.000% * 98.8247% (0.98 10.0 4.20 23.98) = 98.825% kept
HD2 PRO 23 - HN GLY 40 20.000% * 0.9826% (0.57 1.0 0.34 0.02) = 0.983%
HB THR 106 - HN GLY 40 20.000% * 0.0931% (0.92 1.0 0.02 0.02) = 0.093%
HB2 SER 45 - HN GLY 40 20.000% * 0.0652% (0.65 1.0 0.02 0.02) = 0.065%
HA1 GLY 25 - HN GLY 40 20.000% * 0.0344% (0.34 1.0 0.02 0.02) = 0.034%
Peak 1297 (7.33, 7.88, 107.45 ppm):
5 chemical-shift based assignments, quality = 0.88, support = 6.12, residual support = 17.9:
HN THR 41 - HN GLY 40 20.000% * 48.0983% (1.00 6.94 31.32) = 48.098% kept
HN VAL 38 - HN GLY 40 20.000% * 39.4907% (0.87 6.56 7.23) = 39.491% kept
HD22 ASN 12 - HN GLY 40 20.000% * 5.5040% (0.38 2.11 0.14) = 5.504% kept
HN THR 14 - HN GLY 40 20.000% * 4.6042% (0.61 1.09 0.25) = 4.604% kept
QE PHE 16 - HN GLY 40 20.000% * 2.3028% (0.34 0.97 0.02) = 2.303% kept
Peak 1298 (4.51, 7.88, 107.45 ppm):
11 chemical-shift based assignments, quality = 0.835, support = 1.85, residual support = 15.0:
HA THR 41 - HN GLY 40 9.091% * 47.5126% (0.84 3.01 31.32) = 47.513% kept
HB THR 11 - HN GLY 40 9.091% * 19.6994% (0.99 1.05 0.17) = 19.699% kept
HA MET 96 - HN GLY 40 9.091% * 11.3650% (0.84 0.72 0.10) = 11.365% kept
HA THR 14 - HN GLY 40 9.091% * 11.3492% (0.65 0.93 0.25) = 11.349% kept
HA ASP- 93 - HN GLY 40 9.091% * 4.6633% (0.92 0.27 0.02) = 4.663% kept
HA PRO 23 - HN GLY 40 9.091% * 3.5033% (0.73 0.26 0.02) = 3.503% kept
HA ASP- 90 - HN GLY 40 9.091% * 1.3242% (0.45 0.16 0.02) = 1.324% kept
HA LYS+ 20 - HN GLY 40 9.091% * 0.1694% (0.45 0.02 0.02) = 0.169%
HA SER 45 - HN GLY 40 9.091% * 0.1553% (0.41 0.02 0.02) = 0.155%
HA PHE 91 - HN GLY 40 9.091% * 0.1418% (0.38 0.02 0.02) = 0.142%
HA THR 62 - HN GLY 40 9.091% * 0.1166% (0.31 0.02 0.02) = 0.117%
Peak 1299 (2.05, 7.88, 107.45 ppm):
11 chemical-shift based assignments, quality = 0.583, support = 2.33, residual support = 4.26:
HB VAL 38 - HN GLY 40 9.091% * 58.3421% (0.57 3.50 7.23) = 58.342% kept
HB2 GLN 56 - HN GLY 40 9.091% * 18.3630% (0.61 1.03 0.16) = 18.363% kept
HB VAL 97 - HN GLY 40 9.091% * 10.1603% (0.65 0.53 0.02) = 10.160% kept
QG MET 96 - HN GLY 40 9.091% * 9.3792% (0.73 0.44 0.10) = 9.379% kept
QB LYS+ 99 - HN GLY 40 9.091% * 2.0630% (0.34 0.21 0.02) = 2.063% kept
HG3 GLN 49 - HN GLY 40 9.091% * 0.5276% (0.90 0.02 0.02) = 0.528%
HB2 LEU 31 - HN GLY 40 9.091% * 0.3330% (0.57 0.02 0.02) = 0.333%
QB MET 18 - HN GLY 40 9.091% * 0.2863% (0.49 0.02 0.02) = 0.286%
HB VAL 114 - HN GLY 40 9.091% * 0.2418% (0.41 0.02 0.02) = 0.242%
HB ILE 79 - HN GLY 40 9.091% * 0.2007% (0.34 0.02 0.02) = 0.201%
HB VAL 43 - HN GLY 40 9.091% * 0.1030% (0.18 0.02 0.28) = 0.103%
Peak 1300 (4.17, 7.88, 107.45 ppm):
9 chemical-shift based assignments, quality = 0.932, support = 1.04, residual support = 1.49:
HA LEU 37 - HN GLY 40 11.111% * 55.6522% (0.95 1.57 2.53) = 55.652% kept
HA GLU- 98 - HN GLY 40 11.111% * 17.4125% (1.00 0.46 0.26) = 17.413% kept
HB THR 14 - HN GLY 40 11.111% * 14.8148% (0.98 0.40 0.25) = 14.815% kept
HA GLU- 89 - HN GLY 40 11.111% * 8.8540% (0.95 0.25 0.02) = 8.854% kept
HA1 GLY 72 - HN GLY 40 11.111% * 1.3586% (0.18 0.21 0.02) = 1.359% kept
HA VAL 84 - HN GLY 40 11.111% * 0.7444% (0.99 0.02 0.02) = 0.744%
HA LYS+ 118 - HN GLY 40 11.111% * 0.7444% (0.99 0.02 0.02) = 0.744%
HA ARG+ 115 - HN GLY 40 11.111% * 0.2318% (0.31 0.02 0.02) = 0.232%
HA THR 85 - HN GLY 40 11.111% * 0.1873% (0.25 0.02 0.02) = 0.187%
Peak 1302 (1.75, 7.88, 107.45 ppm):
9 chemical-shift based assignments, quality = 0.905, support = 3.14, residual support = 1.66:
HB2 LEU 37 - HN GLY 40 11.111% * 49.2416% (0.95 4.41 2.53) = 49.242% kept
HB3 LEU 71 - HN GLY 40 11.111% * 27.8994% (1.00 2.37 0.74) = 27.899% kept
QD1 LEU 71 - HN GLY 40 11.111% * 10.2502% (0.84 1.04 0.74) = 10.250% kept
HD2 LYS+ 34 - HN GLY 40 11.111% * 6.6954% (1.00 0.57 0.02) = 6.695% kept
HG LEU 37 - HN GLY 40 11.111% * 5.4086% (0.15 2.97 2.53) = 5.409% kept
QB ARG+ 78 - HN GLY 40 11.111% * 0.2118% (0.90 0.02 0.02) = 0.212%
QB LYS+ 109 - HN GLY 40 11.111% * 0.2049% (0.87 0.02 0.02) = 0.205%
HD2 LYS+ 33 - HN GLY 40 11.111% * 0.0467% (0.20 0.02 0.02) = 0.047%
HB2 LEU 61 - HN GLY 40 11.111% * 0.0414% (0.18 0.02 0.02) = 0.041%
Peak 1303 (2.21, 7.88, 107.45 ppm):
12 chemical-shift based assignments, quality = 0.819, support = 1.78, residual support = 2.66:
HG3 GLU- 36 - HN GLY 40 8.333% * 69.2855% (0.99 2.32 3.81) = 69.285% kept
HB2 MET 26 - HN GLY 40 8.333% * 10.7071% (0.49 0.73 0.02) = 10.707% kept
QG GLU- 89 - HN GLY 40 8.333% * 7.2582% (0.49 0.49 0.02) = 7.258% kept
HG2 GLN 49 - HN GLY 40 8.333% * 5.4255% (0.61 0.30 0.02) = 5.426% kept
QG GLU- 98 - HN GLY 40 8.333% * 5.4142% (0.22 0.81 0.26) = 5.414% kept
HG2 PRO 23 - HN GLY 40 8.333% * 0.5037% (0.84 0.02 0.02) = 0.504%
HG2 GLU- 3 - HN GLY 40 8.333% * 0.3414% (0.57 0.02 0.02) = 0.341%
HG LEU 68 - HN GLY 40 8.333% * 0.2935% (0.49 0.02 0.02) = 0.294%
HG3 GLU- 19 - HN GLY 40 8.333% * 0.2263% (0.38 0.02 0.02) = 0.226%
HB2 LEU 68 - HN GLY 40 8.333% * 0.2263% (0.38 0.02 0.02) = 0.226%
QG GLU- 101 - HN GLY 40 8.333% * 0.1677% (0.28 0.02 0.02) = 0.168%
QG GLU- 94 - HN GLY 40 8.333% * 0.1504% (0.25 0.02 0.02) = 0.150%
Peak 1304 (7.83, 7.83, 105.77 ppm):
1 diagonal assignment:
HN GLY 53 - HN GLY 53 (0.76) kept
Peak 1305 (2.69, 7.83, 105.77 ppm):
4 chemical-shift based assignments, quality = 0.451, support = 0.782, residual support = 0.172:
HB3 PHE 51 - HN GLY 53 25.000% * 53.9722% (0.24 1.27 0.30) = 53.972% kept
HB2 ASP- 44 - HN GLY 53 25.000% * 35.4926% (0.77 0.26 0.02) = 35.493% kept
HB2 ASP- 93 - HN GLY 53 25.000% * 7.3190% (0.53 0.08 0.02) = 7.319% kept
HB2 ASP- 75 - HN GLY 53 25.000% * 3.2163% (0.24 0.08 0.02) = 3.216% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1306 (3.00, 7.83, 105.77 ppm):
6 chemical-shift based assignments, quality = 0.735, support = 1.54, residual support = 2.65:
HB2 ASP- 52 - HN GLY 53 16.667% * 72.9219% (0.75 1.96 3.61) = 72.922% kept
HD3 ARG+ 47 - HN GLY 53 16.667% * 19.4720% (0.77 0.51 0.10) = 19.472% kept
HB2 TYR 100 - HN GLY 53 16.667% * 5.6985% (0.62 0.18 0.02) = 5.698% kept
HB3 PHE 91 - HN GLY 53 16.667% * 1.1750% (0.29 0.08 0.02) = 1.175% kept
HE2 LYS+ 32 - HN GLY 53 16.667% * 0.5608% (0.56 0.02 0.02) = 0.561%
HE2 LYS+ 58 - HN GLY 53 16.667% * 0.1719% (0.17 0.02 0.14) = 0.172%
Peak 1307 (3.76, 7.83, 105.77 ppm):
2 chemical-shift based assignments, quality = 0.76, support = 2.8, residual support = 14.7:
O HA2 GLY 53 - HN GLY 53 50.000% * 99.9382% (0.76 10.0 2.80 14.75) = 99.938% kept
HA2 GLY 40 - HN GLY 53 50.000% * 0.0618% (0.47 1.0 0.02 0.02) = 0.062%
Peak 1308 (1.93, 7.83, 105.77 ppm):
7 chemical-shift based assignments, quality = 0.572, support = 1.28, residual support = 0.744:
HB3 GLN 56 - HN GLY 53 14.286% * 48.1499% (0.62 1.70 0.45) = 48.150% kept
HB2 LEU 71 - HN GLY 53 14.286% * 33.3220% (0.62 1.17 1.57) = 33.322% kept
QB GLU- 94 - HN GLY 53 14.286% * 10.3704% (0.44 0.52 0.02) = 10.370% kept
HB2 LYS+ 66 - HN GLY 53 14.286% * 5.4444% (0.35 0.34 0.02) = 5.444% kept
HB2 MET 46 - HN GLY 53 14.286% * 1.3379% (0.14 0.22 0.02) = 1.338% kept
HB3 GLU- 19 - HN GLY 53 14.286% * 0.7027% (0.77 0.02 0.02) = 0.703%
HB3 LYS+ 33 - HN GLY 53 14.286% * 0.6728% (0.19 0.08 0.02) = 0.673%
Peak 1309 (4.00, 7.83, 105.77 ppm):
3 chemical-shift based assignments, quality = 0.773, support = 2.79, residual support = 14.7:
O HA1 GLY 53 - HN GLY 53 33.333% * 99.8475% (0.77 10.0 2.80 14.75) = 99.848% kept
HA VAL 97 - HN GLY 53 33.333% * 0.0998% (0.77 1.0 0.02 0.02) = 0.100%
HA VAL 114 - HN GLY 53 33.333% * 0.0526% (0.41 1.0 0.02 0.02) = 0.053%
Peak 1310 (6.83, 7.83, 105.77 ppm):
1 chemical-shift based assignment, quality = 0.471, support = 4.34, residual support = 16.7:
QE TYR 77 - HN GLY 53 100.000% *100.0000% (0.47 4.34 16.73) = 100.000% kept
Peak 1311 (8.08, 7.83, 105.77 ppm):
8 chemical-shift based assignments, quality = 0.678, support = 3.64, residual support = 14.7:
T HN ASP- 54 - HN GLY 53 12.500% * 68.6481% (0.77 10.00 4.63 20.75) = 68.648% kept
T HN LEU 71 - HN GLY 53 12.500% * 31.1872% (0.47 10.00 1.49 1.57) = 31.187% kept
HN ASP- 30 - HN GLY 53 12.500% * 0.0597% (0.67 1.00 0.02 0.02) = 0.060%
HN PHE 91 - HN GLY 53 12.500% * 0.0283% (0.32 1.00 0.02 0.02) = 0.028%
HN THR 106 - HN GLY 53 12.500% * 0.0258% (0.29 1.00 0.02 0.02) = 0.026%
HN LEU 35 - HN GLY 53 12.500% * 0.0235% (0.26 1.00 0.02 0.02) = 0.023%
HN VAL 114 - HN GLY 53 12.500% * 0.0153% (0.17 1.00 0.02 0.02) = 0.015%
HN THR 2 - HN GLY 53 12.500% * 0.0120% (0.14 1.00 0.02 0.02) = 0.012%
Peak 1312 (8.27, 7.83, 105.77 ppm):
5 chemical-shift based assignments, quality = 0.619, support = 3.58, residual support = 11.0:
T HN ASP- 55 - HN GLY 53 20.000% * 83.9504% (0.65 10.00 3.92 13.07) = 83.950% kept
HN SER 103 - HN GLY 53 20.000% * 6.6659% (0.56 1.00 1.83 0.56) = 6.666% kept
HN ASP- 70 - HN GLY 53 20.000% * 6.2601% (0.47 1.00 2.05 0.36) = 6.260% kept
HN ASP- 90 - HN GLY 53 20.000% * 2.7176% (0.29 1.00 1.44 0.14) = 2.718% kept
HN MET 102 - HN GLY 53 20.000% * 0.4061% (0.14 1.00 0.46 0.02) = 0.406%
Peak 1313 (6.77, 7.83, 105.77 ppm):
2 chemical-shift based assignments, quality = 0.631, support = 0.02, residual support = 0.02:
QE TYR 100 - HN GLY 53 50.000% * 60.9318% (0.73 0.02 0.02) = 60.932% kept
QE TYR 107 - HN GLY 53 50.000% * 39.0682% (0.47 0.02 0.02) = 39.068% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1314 (4.44, 7.83, 105.77 ppm):
6 chemical-shift based assignments, quality = 0.665, support = 1.67, residual support = 12.5:
HA TYR 77 - HN GLY 53 16.667% * 74.6346% (0.75 2.10 16.73) = 74.635% kept
HA SER 103 - HN GLY 53 16.667% * 9.0243% (0.44 0.43 0.56) = 9.024% kept
HA TYR 107 - HN GLY 53 16.667% * 7.9200% (0.47 0.35 0.02) = 7.920% kept
HA MET 102 - HN GLY 53 16.667% * 7.8635% (0.38 0.44 0.02) = 7.864% kept
HA SER 113 - HN GLY 53 16.667% * 0.3302% (0.35 0.02 0.02) = 0.330%
HB THR 42 - HN GLY 53 16.667% * 0.2274% (0.24 0.02 0.02) = 0.227%
Peak 1315 (6.95, 7.83, 105.77 ppm):
2 chemical-shift based assignments, quality = 0.431, support = 3.76, residual support = 15.6:
QD TYR 77 - HN GLY 53 50.000% * 93.5056% (0.44 4.00 16.73) = 93.506% kept
QD TYR 22 - HN GLY 53 50.000% * 6.4944% (0.32 0.38 0.02) = 6.494% kept
Peak 1316 (2.85, 7.83, 105.77 ppm):
1 chemical-shift based assignment, quality = 0.348, support = 1.85, residual support = 2.1:
HB2 ASP- 83 - HN GLY 53 100.000% *100.0000% (0.35 1.85 2.10) = 100.000% kept
Peak 1317 (1.36, 7.83, 105.77 ppm):
11 chemical-shift based assignments, quality = 0.546, support = 0.442, residual support = 0.096:
HB3 LYS+ 58 - HN GLY 53 9.091% * 39.8114% (0.56 0.65 0.14) = 39.811% kept
HG3 ARG+ 47 - HN GLY 53 9.091% * 22.7238% (0.62 0.34 0.10) = 22.724% kept
HG LEU 28 - HN GLY 53 9.091% * 19.2194% (0.67 0.26 0.02) = 19.219% kept
QG2 THR 10 - HN GLY 53 9.091% * 10.5187% (0.20 0.50 0.13) = 10.519% kept
HB2 LYS+ 20 - HN GLY 53 9.091% * 2.8618% (0.35 0.08 0.02) = 2.862% kept
HB3 LEU 7 - HN GLY 53 9.091% * 1.6201% (0.75 0.02 0.02) = 1.620% kept
QG LYS+ 109 - HN GLY 53 9.091% * 1.3442% (0.62 0.02 0.02) = 1.344% kept
HB3 LEU 28 - HN GLY 53 9.091% * 0.7526% (0.35 0.02 0.02) = 0.753%
QG LYS+ 119 - HN GLY 53 9.091% * 0.6300% (0.29 0.02 0.02) = 0.630%
QG LYS+ 120 - HN GLY 53 9.091% * 0.2590% (0.12 0.02 0.02) = 0.259%
HB3 LEU 35 - HN GLY 53 9.091% * 0.2590% (0.12 0.02 0.02) = 0.259%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1319 (7.66, 7.66, 104.90 ppm):
1 diagonal assignment:
HN GLY 72 - HN GLY 72 (0.89) kept
Peak 1320 (3.48, 7.66, 104.90 ppm):
1 chemical-shift based assignment, quality = 0.889, support = 3.85, residual support = 19.4:
O HA2 GLY 72 - HN GLY 72 100.000% *100.0000% (0.89 10.0 3.85 19.42) = 100.000% kept
Peak 1321 (8.09, 7.66, 104.90 ppm):
7 chemical-shift based assignments, quality = 0.786, support = 6.16, residual support = 32.1:
T HN LEU 71 - HN GLY 72 14.286% * 69.0587% (0.88 10.00 8.45 46.37) = 69.059% kept
T HN ASP- 54 - HN GLY 72 14.286% * 22.9236% (0.65 10.00 0.91 0.26) = 22.924% kept
HN ASP- 30 - HN GLY 72 14.286% * 3.6358% (0.33 1.00 2.78 0.65) = 3.636% kept
T HN GLU- 8 - HN GLY 72 14.286% * 2.7521% (0.20 10.00 0.35 0.02) = 2.752% kept
HN THR 106 - HN GLY 72 14.286% * 1.5536% (0.77 1.00 0.51 0.02) = 1.554% kept
HN THR 2 - HN GLY 72 14.286% * 0.0423% (0.54 1.00 0.02 0.02) = 0.042%
HN LYS+ 119 - HN GLY 72 14.286% * 0.0339% (0.43 1.00 0.02 0.02) = 0.034%
Peak 1322 (4.14, 7.66, 104.90 ppm):
10 chemical-shift based assignments, quality = 0.763, support = 3.88, residual support = 18.9:
O HA1 GLY 72 - HN GLY 72 10.000% * 97.4391% (0.77 10.0 3.98 19.42) = 97.439% kept
HA ARG+ 115 - HN GLY 72 10.000% * 1.3115% (0.87 1.0 0.24 0.02) = 1.311% kept
HA LYS+ 118 - HN GLY 72 10.000% * 0.5325% (0.30 1.0 0.28 0.02) = 0.533%
HA LYS+ 119 - HN GLY 72 10.000% * 0.5080% (0.33 1.0 0.24 0.02) = 0.508%
HA VAL 84 - HN GLY 72 10.000% * 0.0547% (0.43 1.0 0.02 0.02) = 0.055%
HA GLU- 98 - HN GLY 72 10.000% * 0.0462% (0.37 1.0 0.02 0.02) = 0.046%
HB THR 14 - HN GLY 72 10.000% * 0.0347% (0.27 1.0 0.02 0.02) = 0.035%
HA LEU 37 - HN GLY 72 10.000% * 0.0280% (0.22 1.0 0.02 0.02) = 0.028%
HA GLU- 89 - HN GLY 72 10.000% * 0.0280% (0.22 1.0 0.02 0.02) = 0.028%
HA LYS+ 34 - HN GLY 72 10.000% * 0.0173% (0.14 1.0 0.02 0.02) = 0.017%
Peak 1323 (0.88, 7.66, 104.90 ppm):
10 chemical-shift based assignments, quality = 0.604, support = 2.65, residual support = 4.88:
QG2 THR 10 - HN GLY 72 10.000% * 47.4336% (0.73 3.85 7.37) = 47.434% kept
QG2 VAL 38 - HN GLY 72 10.000% * 14.0300% (0.77 1.07 0.02) = 14.030% kept
QD1 LEU 50 - HN GLY 72 10.000% * 13.1583% (0.43 1.79 1.15) = 13.158% kept
QD1 LEU 7 - HN GLY 72 10.000% * 9.8017% (0.65 0.90 0.76) = 9.802% kept
QG1 VAL 73 - HN GLY 72 10.000% * 8.3493% (0.14 3.59 13.42) = 8.349% kept
QG1 VAL 39 - HN GLY 72 10.000% * 2.7306% (0.14 1.17 0.91) = 2.731% kept
QD1 LEU 68 - HN GLY 72 10.000% * 2.1750% (0.16 0.82 0.48) = 2.175% kept
QD2 LEU 37 - HN GLY 72 10.000% * 1.1390% (0.20 0.34 0.02) = 1.139% kept
QG1 VAL 114 - HN GLY 72 10.000% * 1.1360% (0.89 0.08 0.02) = 1.136% kept
QG1 VAL 97 - HN GLY 72 10.000% * 0.0465% (0.14 0.02 0.02) = 0.047%
Peak 1324 (4.39, 7.66, 104.90 ppm):
11 chemical-shift based assignments, quality = 0.803, support = 3.59, residual support = 11.8:
HA ASP- 70 - HN GLY 72 9.091% * 65.2393% (0.88 5.00 17.81) = 65.239% kept
HA ASP- 30 - HN GLY 72 9.091% * 12.8156% (0.86 1.01 0.65) = 12.816% kept
HA LYS+ 58 - HN GLY 72 9.091% * 9.8709% (0.54 1.24 1.47) = 9.871% kept
HA1 GLY 59 - HN GLY 72 9.091% * 6.9320% (0.61 0.77 0.02) = 6.932% kept
HA VAL 4 - HN GLY 72 9.091% * 2.3684% (0.25 0.65 0.02) = 2.368% kept
HA ARG+ 110 - HN GLY 72 9.091% * 1.4830% (0.68 0.15 0.02) = 1.483% kept
HA GLN 56 - HN GLY 72 9.091% * 1.0399% (0.65 0.11 0.02) = 1.040% kept
HB THR 42 - HN GLY 72 9.091% * 0.0987% (0.33 0.02 0.02) = 0.099%
HA SER 113 - HN GLY 72 9.091% * 0.0656% (0.22 0.02 0.02) = 0.066%
HA SER 103 - HN GLY 72 9.091% * 0.0461% (0.16 0.02 0.02) = 0.046%
HA TYR 107 - HN GLY 72 9.091% * 0.0406% (0.14 0.02 0.02) = 0.041%
Peak 1325 (1.94, 7.66, 104.90 ppm):
7 chemical-shift based assignments, quality = 0.858, support = 7.27, residual support = 44.4:
HB2 LEU 71 - HN GLY 72 14.286% * 95.7162% (0.88 7.59 46.37) = 95.716% kept
HB2 MET 46 - HN GLY 72 14.286% * 2.9045% (0.50 0.40 0.02) = 2.905% kept
HB3 GLU- 19 - HN GLY 72 14.286% * 0.7915% (0.71 0.08 0.02) = 0.791%
HB3 GLN 56 - HN GLY 72 14.286% * 0.4016% (0.30 0.09 0.02) = 0.402%
HB3 GLU- 36 - HN GLY 72 14.286% * 0.0708% (0.25 0.02 0.02) = 0.071%
HG3 PRO 23 - HN GLY 72 14.286% * 0.0708% (0.25 0.02 0.02) = 0.071%
QB GLU- 94 - HN GLY 72 14.286% * 0.0446% (0.16 0.02 0.02) = 0.045%
Peak 1326 (1.76, 7.66, 104.90 ppm):
9 chemical-shift based assignments, quality = 0.802, support = 6.64, residual support = 40.6:
QD1 LEU 71 - HN GLY 72 11.111% * 48.7929% (0.88 7.56 46.37) = 48.793% kept
HB3 LEU 71 - HN GLY 72 11.111% * 38.6967% (0.71 7.42 46.37) = 38.697% kept
HD2 LYS+ 34 - HN GLY 72 11.111% * 4.4371% (0.68 0.89 0.02) = 4.437% kept
QB ARG+ 78 - HN GLY 72 11.111% * 4.1874% (0.86 0.67 0.02) = 4.187% kept
QB LYS+ 109 - HN GLY 72 11.111% * 3.5347% (0.87 0.55 0.02) = 3.535% kept
HB3 LYS+ 66 - HN GLY 72 11.111% * 0.1644% (0.27 0.08 0.02) = 0.164%
HB2 LEU 37 - HN GLY 72 11.111% * 0.0738% (0.50 0.02 0.02) = 0.074%
HB2 LEU 61 - HN GLY 72 11.111% * 0.0686% (0.47 0.02 0.02) = 0.069%
HD2 LYS+ 20 - HN GLY 72 11.111% * 0.0444% (0.30 0.02 0.02) = 0.044%
Peak 1327 (4.29, 7.66, 104.90 ppm):
8 chemical-shift based assignments, quality = 0.587, support = 0.41, residual support = 0.0227:
HB2 SER 27 - HN GLY 72 12.500% * 34.2892% (0.86 0.32 0.02) = 34.289% kept
HA LEU 35 - HN GLY 72 12.500% * 30.9472% (0.33 0.75 0.02) = 30.947% kept
HA VAL 82 - HN GLY 72 12.500% * 17.2119% (0.47 0.30 0.02) = 17.212% kept
HA LYS+ 109 - HN GLY 72 12.500% * 9.3735% (0.87 0.09 0.02) = 9.373% kept
HA ASP- 55 - HN GLY 72 12.500% * 3.2800% (0.16 0.17 0.10) = 3.280% kept
HA THR 111 - HN GLY 72 12.500% * 1.9079% (0.77 0.02 0.02) = 1.908% kept
HA SER 95 - HN GLY 72 12.500% * 1.8331% (0.14 0.11 0.02) = 1.833% kept
HB THR 62 - HN GLY 72 12.500% * 1.1572% (0.47 0.02 0.02) = 1.157% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1328 (1.59, 7.66, 104.90 ppm):
10 chemical-shift based assignments, quality = 0.664, support = 1.07, residual support = 0.778:
HG2 ARG+ 47 - HN GLY 72 10.000% * 19.8969% (0.82 0.98 0.11) = 19.897% kept
HB3 LYS+ 58 - HN GLY 72 10.000% * 18.4076% (0.36 2.05 1.47) = 18.408% kept
QD LYS+ 58 - HN GLY 72 10.000% * 18.1062% (0.80 0.92 1.47) = 18.106% kept
HB2 LEU 57 - HN GLY 72 10.000% * 17.0270% (0.88 0.78 0.12) = 17.027% kept
QD LYS+ 69 - HN GLY 72 10.000% * 8.1915% (0.20 1.68 2.39) = 8.191% kept
QD LYS+ 66 - HN GLY 72 10.000% * 7.8063% (0.71 0.44 0.02) = 7.806% kept
HG3 LYS+ 34 - HN GLY 72 10.000% * 5.7876% (0.65 0.36 0.02) = 5.788% kept
HB3 GLN 49 - HN GLY 72 10.000% * 4.1220% (0.74 0.22 0.02) = 4.122% kept
QB ARG+ 115 - HN GLY 72 10.000% * 0.4238% (0.86 0.02 0.02) = 0.424%
HB3 LEU 37 - HN GLY 72 10.000% * 0.2310% (0.47 0.02 0.02) = 0.231%
Peak 1329 (8.26, 7.66, 104.90 ppm):
6 chemical-shift based assignments, quality = 0.769, support = 6.22, residual support = 16.6:
T HN ASP- 70 - HN GLY 72 16.667% * 92.9947% (0.80 10.00 6.54 17.81) = 92.995% kept
HN ASP- 55 - HN GLY 72 16.667% * 5.9882% (0.47 1.00 2.20 0.10) = 5.988% kept
HN SER 103 - HN GLY 72 16.667% * 0.5033% (0.37 1.00 0.24 0.02) = 0.503%
HN ASP- 52 - HN GLY 72 16.667% * 0.4285% (0.27 1.00 0.27 0.02) = 0.429%
HN ASP- 90 - HN GLY 72 16.667% * 0.0712% (0.61 1.00 0.02 0.02) = 0.071%
HN THR 111 - HN GLY 72 16.667% * 0.0140% (0.12 1.00 0.02 0.02) = 0.014%
Peak 1330 (7.52, 7.66, 104.90 ppm):
1 chemical-shift based assignment, quality = 0.503, support = 0.426, residual support = 0.426:
HD21 ASN 29 - HN GLY 72 100.000% *100.0000% (0.50 0.43 0.43) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1331 (6.48, 7.66, 104.90 ppm):
1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02:
QE TYR 22 - HN GLY 72 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1332 (1.10, 7.66, 104.90 ppm):
9 chemical-shift based assignments, quality = 0.767, support = 2.8, residual support = 4.77:
QG2 THR 10 - HN GLY 72 11.111% * 62.3562% (0.82 3.85 7.37) = 62.356% kept
HG3 LYS+ 32 - HN GLY 72 11.111% * 18.1566% (0.84 1.09 0.79) = 18.157% kept
QG2 THR 11 - HN GLY 72 11.111% * 10.2882% (0.89 0.58 0.02) = 10.288% kept
HB3 LEU 68 - HN GLY 72 11.111% * 6.0931% (0.16 1.97 0.48) = 6.093% kept
HG3 ARG+ 78 - HN GLY 72 11.111% * 2.4346% (0.16 0.79 0.02) = 2.435% kept
HG3 LYS+ 20 - HN GLY 72 11.111% * 0.3403% (0.86 0.02 0.02) = 0.340%
HB3 LYS+ 20 - HN GLY 72 11.111% * 0.1450% (0.37 0.02 0.02) = 0.145%
QG2 THR 2 - HN GLY 72 11.111% * 0.0980% (0.25 0.02 0.02) = 0.098%
QG2 THR 14 - HN GLY 72 11.111% * 0.0879% (0.22 0.02 0.02) = 0.088%
Peak 1333 (0.68, 7.66, 104.90 ppm):
8 chemical-shift based assignments, quality = 0.267, support = 2.79, residual support = 7.1:
QG2 THR 10 - HN GLY 72 12.500% * 38.4889% (0.25 3.85 7.37) = 38.489% kept
QG2 VAL 73 - HN GLY 72 12.500% * 31.3583% (0.22 3.53 13.42) = 31.358% kept
QG1 VAL 82 - HN GLY 72 12.500% * 10.8301% (0.58 0.47 0.02) = 10.830% kept
QD1 LEU 31 - HN GLY 72 12.500% * 9.1575% (0.22 1.03 0.53) = 9.157% kept
QD1 LEU 57 - HN GLY 72 12.500% * 5.0645% (0.20 0.64 0.12) = 5.065% kept
QG2 VAL 4 - HN GLY 72 12.500% * 4.4963% (0.20 0.57 0.02) = 4.496% kept
QD1 ILE 48 - HN GLY 72 12.500% * 0.4458% (0.14 0.08 0.02) = 0.446%
QD1 ILE 79 - HN GLY 72 12.500% * 0.1587% (0.20 0.02 0.02) = 0.159%
Peak 1334 (1.44, 6.90, 104.17 ppm):
8 chemical-shift based assignments, quality = 0.25, support = 7.16, residual support = 73.9:
HB3 LYS+ 58 - HN GLY 59 12.500% * 58.3066% (0.30 7.65 79.12) = 58.307% kept
HG2 LYS+ 58 - HN GLY 59 12.500% * 35.0711% (0.18 7.56 79.12) = 35.071% kept
QB ALA 13 - HN GLY 59 12.500% * 5.3013% (0.22 0.95 0.02) = 5.301% kept
HG13 ILE 9 - HN GLY 59 12.500% * 0.7861% (0.28 0.11 0.02) = 0.786%
HG3 LYS+ 66 - HN GLY 59 12.500% * 0.3566% (0.13 0.10 0.02) = 0.357%
HG2 ARG+ 78 - HN GLY 59 12.500% * 0.1278% (0.25 0.02 0.02) = 0.128%
HG12 ILE 79 - HN GLY 59 12.500% * 0.0268% (0.05 0.02 0.02) = 0.027%
QB ALA 65 - HN GLY 59 12.500% * 0.0236% (0.05 0.02 0.02) = 0.024%
Peak 1335 (4.40, 6.90, 104.17 ppm):
11 chemical-shift based assignments, quality = 0.213, support = 5.73, residual support = 38.2:
O HA1 GLY 59 - HN GLY 59 9.091% * 61.4129% (0.25 10.0 4.22 19.48) = 61.413% kept
O HA LYS+ 58 - HN GLY 59 9.091% * 32.9634% (0.13 10.0 9.26 79.12) = 32.963% kept
HA GLN 56 - HN GLY 59 9.091% * 5.3295% (0.26 1.0 1.67 2.18) = 5.329% kept
HA ASP- 70 - HN GLY 59 9.091% * 0.0679% (0.28 1.0 0.02 0.02) = 0.068%
HA ASP- 30 - HN GLY 59 9.091% * 0.0638% (0.26 1.0 0.02 0.02) = 0.064%
HA ARG+ 110 - HN GLY 59 9.091% * 0.0446% (0.18 1.0 0.02 0.02) = 0.045%
HB THR 42 - HN GLY 59 9.091% * 0.0387% (0.16 1.0 0.02 0.02) = 0.039%
HA SER 113 - HN GLY 59 9.091% * 0.0276% (0.11 1.0 0.02 0.02) = 0.028%
HA SER 103 - HN GLY 59 9.091% * 0.0204% (0.08 1.0 0.02 0.02) = 0.020%
HA TYR 107 - HN GLY 59 9.091% * 0.0183% (0.08 1.0 0.02 0.02) = 0.018%
HA VAL 4 - HN GLY 59 9.091% * 0.0129% (0.05 1.0 0.02 0.02) = 0.013%
Peak 1336 (1.85, 6.90, 104.17 ppm):
11 chemical-shift based assignments, quality = 0.241, support = 6.68, residual support = 55.2:
HB2 LYS+ 58 - HN GLY 59 9.091% * 63.0844% (0.27 8.74 79.12) = 63.084% kept
QB GLU- 60 - HN GLY 59 9.091% * 21.3975% (0.19 4.11 23.03) = 21.397% kept
HB2 LEU 50 - HN GLY 59 9.091% * 9.8717% (0.15 2.52 3.66) = 9.872% kept
HB VAL 82 - HN GLY 59 9.091% * 5.0649% (0.29 0.64 0.50) = 5.065% kept
HG3 PRO 17 - HN GLY 59 9.091% * 0.1595% (0.30 0.02 0.02) = 0.159%
QB LYS+ 32 - HN GLY 59 9.091% * 0.1577% (0.29 0.02 0.02) = 0.158%
HB2 LYS+ 69 - HN GLY 59 9.091% * 0.0976% (0.18 0.02 0.02) = 0.098%
HG2 LYS+ 32 - HN GLY 59 9.091% * 0.0604% (0.11 0.02 0.02) = 0.060%
QB GLU- 98 - HN GLY 59 9.091% * 0.0497% (0.09 0.02 0.02) = 0.050%
HB VAL 39 - HN GLY 59 9.091% * 0.0318% (0.06 0.02 0.02) = 0.032%
QB GLU- 89 - HN GLY 59 9.091% * 0.0248% (0.05 0.02 0.02) = 0.025%
Peak 1337 (0.95, 6.90, 104.17 ppm):
5 chemical-shift based assignments, quality = 0.297, support = 6.49, residual support = 72.5:
HG LEU 57 - HN GLY 59 20.000% * 60.9159% (0.30 8.73 115.20) = 60.916% kept
QG2 THR 10 - HN GLY 59 20.000% * 22.8246% (0.28 3.46 7.86) = 22.825% kept
HG3 ARG+ 74 - HN GLY 59 20.000% * 16.1771% (0.30 2.32 3.46) = 16.177% kept
QD1 LEU 37 - HN GLY 59 20.000% * 0.0476% (0.10 0.02 0.02) = 0.048%
QG2 VAL 43 - HN GLY 59 20.000% * 0.0348% (0.08 0.02 0.02) = 0.035%
Peak 1338 (9.48, 6.90, 104.17 ppm):
2 chemical-shift based assignments, quality = 0.29, support = 9.9, residual support = 76.6:
T HN LYS+ 58 - HN GLY 59 50.000% * 96.4865% (0.29 10.00 10.21 79.12) = 96.486% kept
HN THR 10 - HN GLY 59 50.000% * 3.5135% (0.15 1.00 1.47 7.86) = 3.514% kept
Peak 1339 (0.74, 6.90, 104.17 ppm):
4 chemical-shift based assignments, quality = 0.173, support = 2.47, residual support = 5.34:
QG2 THR 10 - HN GLY 59 25.000% * 67.9050% (0.13 3.46 7.86) = 67.905% kept
QG2 ILE 48 - HN GLY 59 25.000% * 20.9139% (0.30 0.46 0.02) = 20.914% kept
QD1 LEU 61 - HN GLY 59 25.000% * 10.2945% (0.23 0.29 0.02) = 10.294% kept
QD2 LEU 35 - HN GLY 59 25.000% * 0.8866% (0.29 0.02 0.02) = 0.887%
Peak 1340 (3.42, 6.90, 104.17 ppm):
1 chemical-shift based assignment, quality = 0.17, support = 7.25, residual support = 115.2:
HA LEU 57 - HN GLY 59 100.000% *100.0000% (0.17 7.25 115.20) = 100.000% kept
Peak 1341 (0.14, 6.90, 104.17 ppm):
1 chemical-shift based assignment, quality = 0.261, support = 11.3, residual support = 115.2:
QD2 LEU 57 - HN GLY 59 100.000% *100.0000% (0.26 11.25 115.20) = 100.000% kept
Peak 1342 (3.68, 6.90, 104.17 ppm):
2 chemical-shift based assignments, quality = 0.295, support = 4.19, residual support = 19.5:
O HA2 GLY 59 - HN GLY 59 50.000% * 99.9116% (0.29 10.0 4.19 19.48) = 99.912% kept
HA VAL 43 - HN GLY 59 50.000% * 0.0884% (0.26 1.0 0.02 0.02) = 0.088%
Peak 1343 (6.89, 6.90, 104.17 ppm):
1 diagonal assignment:
HN GLY 59 - HN GLY 59 (0.29) kept
Peak 1345 (1.59, 6.90, 104.17 ppm):
10 chemical-shift based assignments, quality = 0.25, support = 7.73, residual support = 91.3:
HB2 LEU 57 - HN GLY 59 10.000% * 42.2619% (0.29 8.10 115.20) = 42.262% kept
QD LYS+ 58 - HN GLY 59 10.000% * 37.3918% (0.26 8.10 79.12) = 37.392% kept
HB3 LYS+ 58 - HN GLY 59 10.000% * 16.4450% (0.12 7.65 79.12) = 16.445% kept
HB3 GLN 49 - HN GLY 59 10.000% * 3.0958% (0.26 0.67 0.02) = 3.096% kept
QB ARG+ 115 - HN GLY 59 10.000% * 0.4667% (0.28 0.09 0.02) = 0.467%
HG2 ARG+ 47 - HN GLY 59 10.000% * 0.0954% (0.27 0.02 0.02) = 0.095%
QD LYS+ 66 - HN GLY 59 10.000% * 0.0889% (0.25 0.02 0.02) = 0.089%
HG3 LYS+ 34 - HN GLY 59 10.000% * 0.0731% (0.21 0.02 0.02) = 0.073%
HB3 LEU 37 - HN GLY 59 10.000% * 0.0602% (0.17 0.02 0.02) = 0.060%
QD LYS+ 69 - HN GLY 59 10.000% * 0.0211% (0.06 0.02 0.02) = 0.021%
Peak 1346 (1.14, 6.90, 104.17 ppm):
9 chemical-shift based assignments, quality = 0.24, support = 3.22, residual support = 7.43:
QG2 THR 10 - HN GLY 59 11.111% * 92.4676% (0.26 3.46 7.86) = 92.468% kept
HG2 ARG+ 74 - HN GLY 59 11.111% * 4.7025% (0.08 0.60 3.46) = 4.703% kept
HG3 ARG+ 78 - HN GLY 59 11.111% * 0.5822% (0.28 0.02 0.02) = 0.582%
HB3 LEU 68 - HN GLY 59 11.111% * 0.5822% (0.28 0.02 0.02) = 0.582%
QG2 THR 14 - HN GLY 59 11.111% * 0.5268% (0.25 0.02 0.02) = 0.527%
QG2 THR 2 - HN GLY 59 11.111% * 0.5050% (0.24 0.02 0.02) = 0.505%
HB3 LYS+ 20 - HN GLY 59 11.111% * 0.4080% (0.19 0.02 0.02) = 0.408%
QG2 THR 111 - HN GLY 59 11.111% * 0.1404% (0.07 0.02 0.02) = 0.140%
HG3 LYS+ 20 - HN GLY 59 11.111% * 0.0854% (0.04 0.02 0.02) = 0.085%
Peak 1347 (1.32, 6.90, 104.17 ppm):
11 chemical-shift based assignments, quality = 0.225, support = 7.54, residual support = 71.9:
HG3 LYS+ 58 - HN GLY 59 9.091% * 61.0489% (0.28 8.21 79.12) = 61.049% kept
HB3 LYS+ 58 - HN GLY 59 9.091% * 28.8737% (0.14 7.65 79.12) = 28.874% kept
QG2 THR 10 - HN GLY 59 9.091% * 9.4159% (0.10 3.46 7.86) = 9.416% kept
HG2 LYS+ 20 - HN GLY 59 9.091% * 0.1542% (0.29 0.02 0.02) = 0.154%
HB3 LYS+ 21 - HN GLY 59 9.091% * 0.1142% (0.22 0.02 0.02) = 0.114%
QG LYS+ 120 - HN GLY 59 9.091% * 0.1017% (0.19 0.02 0.02) = 0.102%
HB3 LEU 35 - HN GLY 59 9.091% * 0.1017% (0.19 0.02 0.02) = 0.102%
HG12 ILE 48 - HN GLY 59 9.091% * 0.0536% (0.10 0.02 0.02) = 0.054%
QG LYS+ 92 - HN GLY 59 9.091% * 0.0485% (0.09 0.02 0.02) = 0.049%
HB2 LYS+ 20 - HN GLY 59 9.091% * 0.0437% (0.08 0.02 0.02) = 0.044%
HB3 LEU 28 - HN GLY 59 9.091% * 0.0437% (0.08 0.02 0.02) = 0.044%
Peak 1348 (5.16, 6.90, 104.17 ppm):
2 chemical-shift based assignments, quality = 0.225, support = 2.28, residual support = 1.08:
HA PHE 51 - HN GLY 59 50.000% * 57.8259% (0.17 3.03 1.37) = 57.826% kept
HA LEU 7 - HN GLY 59 50.000% * 42.1741% (0.30 1.26 0.69) = 42.174% kept
Peak 1352 (9.78, 9.78, 127.15 ppm):
1 diagonal assignment:
HN PHE 51 - HN PHE 51 (0.86) kept
Peak 1364 (9.48, 9.49, 128.40 ppm):
1 diagonal assignment:
HN LYS+ 58 - HN LYS+ 58 (0.97) kept
Peak 1365 (3.42, 9.49, 128.40 ppm):
1 chemical-shift based assignment, quality = 0.671, support = 10.0, residual support = 149.0:
O HA LEU 57 - HN LYS+ 58 100.000% *100.0000% (0.67 10.0 10.02 148.96) = 100.000% kept
Peak 1366 (1.43, 9.49, 128.40 ppm):
8 chemical-shift based assignments, quality = 0.921, support = 8.54, residual support = 208.8:
O HB3 LYS+ 58 - HN LYS+ 58 12.500% * 68.8169% (0.96 10.0 8.82 215.91) = 68.817% kept
HG2 LYS+ 58 - HN LYS+ 58 12.500% * 27.8456% (0.90 1.0 8.64 215.91) = 27.846% kept
QG2 THR 10 - HN LYS+ 58 12.500% * 1.6411% (0.14 1.0 3.28 4.77) = 1.641% kept
HG13 ILE 9 - HN LYS+ 58 12.500% * 1.0057% (0.59 1.0 0.47 2.42) = 1.006% kept
HG2 ARG+ 78 - HN LYS+ 58 12.500% * 0.3027% (0.48 1.0 0.18 0.15) = 0.303%
HG3 LYS+ 66 - HN LYS+ 58 12.500% * 0.2908% (0.78 1.0 0.10 1.52) = 0.291%
QB ALA 13 - HN LYS+ 58 12.500% * 0.0685% (0.96 1.0 0.02 0.02) = 0.068%
QB ALA 65 - HN LYS+ 58 12.500% * 0.0287% (0.40 1.0 0.02 0.02) = 0.029%
Peak 1367 (5.13, 9.49, 128.40 ppm):
4 chemical-shift based assignments, quality = 0.84, support = 5.9, residual support = 33.5:
HA PHE 51 - HN LYS+ 58 25.000% * 75.7166% (0.92 7.07 43.03) = 75.717% kept
HA THR 11 - HN LYS+ 58 25.000% * 19.4077% (0.63 2.65 4.80) = 19.408% kept
HA LEU 7 - HN LYS+ 58 25.000% * 2.6912% (0.40 0.58 0.36) = 2.691% kept
HA MET 46 - HN LYS+ 58 25.000% * 2.1845% (0.33 0.57 0.02) = 2.184% kept
Peak 1368 (6.89, 9.49, 128.40 ppm):
3 chemical-shift based assignments, quality = 0.911, support = 9.73, residual support = 73.2:
T HN GLY 59 - HN LYS+ 58 33.333% * 92.2072% (0.97 10.00 10.21 79.12) = 92.207% kept
HD22 ASN 88 - HN LYS+ 58 33.333% * 4.2027% (0.33 1.00 2.65 1.03) = 4.203% kept
HE22 GLN 56 - HN LYS+ 58 33.333% * 3.5902% (0.13 1.00 5.70 5.29) = 3.590% kept
Peak 1369 (1.86, 9.49, 128.40 ppm):
11 chemical-shift based assignments, quality = 0.871, support = 8.41, residual support = 179.0:
O HB2 LYS+ 58 - HN LYS+ 58 9.091% * 82.5690% (0.92 10.0 9.69 215.91) = 82.569% kept
QB GLU- 60 - HN LYS+ 58 9.091% * 9.1279% (0.71 1.0 2.88 3.58) = 9.128% kept
HB2 LEU 50 - HN LYS+ 58 9.091% * 4.8421% (0.40 1.0 2.70 6.60) = 4.842% kept
HB VAL 82 - HN LYS+ 58 9.091% * 2.6303% (0.92 1.0 0.64 1.97) = 2.630% kept
HB2 LYS+ 69 - HN LYS+ 58 9.091% * 0.5651% (0.67 1.0 0.19 1.60) = 0.565%
HG3 PRO 17 - HN LYS+ 58 9.091% * 0.0842% (0.94 1.0 0.02 0.02) = 0.084%
QB LYS+ 32 - HN LYS+ 58 9.091% * 0.0826% (0.92 1.0 0.02 0.02) = 0.083%
QB GLU- 98 - HN LYS+ 58 9.091% * 0.0328% (0.37 1.0 0.02 0.02) = 0.033%
HG2 LYS+ 32 - HN LYS+ 58 9.091% * 0.0269% (0.30 1.0 0.02 0.02) = 0.027%
HB VAL 39 - HN LYS+ 58 9.091% * 0.0218% (0.24 1.0 0.02 0.02) = 0.022%
QB GLU- 89 - HN LYS+ 58 9.091% * 0.0173% (0.19 1.0 0.02 0.02) = 0.017%
Peak 1370 (0.14, 9.49, 128.40 ppm):
1 chemical-shift based assignment, quality = 0.746, support = 11.1, residual support = 149.0:
QD2 LEU 57 - HN LYS+ 58 100.000% *100.0000% (0.75 11.05 148.96) = 100.000% kept
Peak 1371 (1.60, 9.49, 128.40 ppm):
11 chemical-shift based assignments, quality = 0.494, support = 8.99, residual support = 189.8:
O HB3 LYS+ 58 - HN LYS+ 58 9.091% * 39.5155% (0.35 10.0 8.82 215.91) = 39.515% kept
HB2 LEU 57 - HN LYS+ 58 9.091% * 37.2303% (0.67 1.0 9.69 148.96) = 37.230% kept
QD LYS+ 58 - HN LYS+ 58 9.091% * 22.7204% (0.48 1.0 8.35 215.91) = 22.720% kept
QD LYS+ 66 - HN LYS+ 58 9.091% * 0.1116% (0.97 1.0 0.02 1.52) = 0.112%
HB3 GLN 49 - HN LYS+ 58 9.091% * 0.1108% (0.97 1.0 0.02 1.10) = 0.111%
HB3 LEU 37 - HN LYS+ 58 9.091% * 0.1032% (0.90 1.0 0.02 0.12) = 0.103%
QB ARG+ 115 - HN LYS+ 58 9.091% * 0.0678% (0.59 1.0 0.02 0.02) = 0.068%
HG2 ARG+ 47 - HN LYS+ 58 9.091% * 0.0588% (0.51 1.0 0.02 1.81) = 0.059%
HG3 LYS+ 34 - HN LYS+ 58 9.091% * 0.0345% (0.30 1.0 0.02 0.45) = 0.035%
HB VAL 73 - HN LYS+ 58 9.091% * 0.0249% (0.22 1.0 0.02 0.12) = 0.025%
HD3 LYS+ 33 - HN LYS+ 58 9.091% * 0.0221% (0.19 1.0 0.02 1.38) = 0.022%
Peak 1372 (4.38, 9.49, 128.40 ppm):
9 chemical-shift based assignments, quality = 0.777, support = 9.59, residual support = 177.9:
O HA LYS+ 58 - HN LYS+ 58 11.111% * 77.5897% (0.88 10.0 10.79 215.91) = 77.590% kept
HA1 GLY 59 - HN LYS+ 58 11.111% * 12.5258% (0.37 1.0 7.72 79.12) = 12.526% kept
HA GLN 56 - HN LYS+ 58 11.111% * 6.4084% (0.40 1.0 3.60 5.29) = 6.408% kept
HA ASP- 70 - HN LYS+ 58 11.111% * 2.1464% (0.90 1.0 0.54 4.38) = 2.146% kept
HA VAL 4 - HN LYS+ 58 11.111% * 1.1309% (0.55 1.0 0.46 0.17) = 1.131% kept
HA ARG+ 110 - HN LYS+ 58 11.111% * 0.0848% (0.96 1.0 0.02 0.02) = 0.085%
HA ASP- 30 - HN LYS+ 58 11.111% * 0.0835% (0.94 1.0 0.02 0.02) = 0.083%
HB2 SER 67 - HN LYS+ 58 11.111% * 0.0171% (0.19 1.0 0.02 1.07) = 0.017%
HB THR 42 - HN LYS+ 58 11.111% * 0.0133% (0.15 1.0 0.02 0.02) = 0.013%
Peak 1373 (0.94, 9.49, 128.40 ppm):
7 chemical-shift based assignments, quality = 0.752, support = 7.23, residual support = 92.9:
HG LEU 57 - HN LYS+ 58 14.286% * 61.4793% (0.71 10.09 148.96) = 61.479% kept
QG2 THR 10 - HN LYS+ 58 14.286% * 25.5268% (0.91 3.28 4.77) = 25.527% kept
HG3 ARG+ 74 - HN LYS+ 58 14.286% * 10.4588% (0.75 1.63 1.22) = 10.459% kept
QG1 VAL 73 - HN LYS+ 58 14.286% * 2.2973% (0.30 0.89 0.12) = 2.297% kept
QD1 LEU 37 - HN LYS+ 58 14.286% * 0.1343% (0.78 0.02 0.12) = 0.134%
QG1 VAL 97 - HN LYS+ 58 14.286% * 0.0518% (0.30 0.02 0.02) = 0.052%
QG1 VAL 39 - HN LYS+ 58 14.286% * 0.0518% (0.30 0.02 0.02) = 0.052%
Peak 1375 (0.71, 9.49, 128.40 ppm):
8 chemical-shift based assignments, quality = 0.85, support = 7.35, residual support = 100.6:
QD1 LEU 57 - HN LYS+ 58 12.500% * 67.2207% (0.92 10.10 148.96) = 67.221% kept
QG2 VAL 4 - HN LYS+ 58 12.500% * 9.4138% (0.92 1.41 0.17) = 9.414% kept
QG2 VAL 73 - HN LYS+ 58 12.500% * 8.6784% (0.90 1.34 0.12) = 8.678% kept
QG2 THR 10 - HN LYS+ 58 12.500% * 8.1115% (0.34 3.28 4.77) = 8.111% kept
QG1 VAL 82 - HN LYS+ 58 12.500% * 3.6707% (0.51 0.99 1.97) = 3.671% kept
QD1 ILE 79 - HN LYS+ 58 12.500% * 1.7033% (0.92 0.26 0.79) = 1.703% kept
QG2 ILE 48 - HN LYS+ 58 12.500% * 1.1702% (0.17 0.95 1.60) = 1.170% kept
QD2 LEU 35 - HN LYS+ 58 12.500% * 0.0313% (0.22 0.02 0.02) = 0.031%
Peak 1376 (8.26, 9.49, 128.40 ppm):
6 chemical-shift based assignments, quality = 0.577, support = 6.86, residual support = 27.8:
T HN ASP- 52 - HN LYS+ 58 16.667% * 82.7004% (0.51 10.00 8.05 32.97) = 82.700% kept
HN ASP- 70 - HN LYS+ 58 16.667% * 11.5808% (0.97 1.00 1.48 4.38) = 11.581% kept
HN ASP- 90 - HN LYS+ 58 16.667% * 4.0260% (0.88 1.00 0.57 0.40) = 4.026% kept
HN THR 111 - HN LYS+ 58 16.667% * 1.6093% (0.27 1.00 0.74 0.02) = 1.609% kept
HN ASP- 55 - HN LYS+ 58 16.667% * 0.0485% (0.30 1.00 0.02 0.02) = 0.049%
HN SER 103 - HN LYS+ 58 16.667% * 0.0350% (0.22 1.00 0.02 0.02) = 0.035%
Peak 1377 (3.66, 9.49, 128.40 ppm):
1 chemical-shift based assignment, quality = 0.171, support = 6.76, residual support = 79.1:
HA2 GLY 59 - HN LYS+ 58 100.000% *100.0000% (0.17 6.76 79.12) = 100.000% kept
Peak 1378 (6.71, 9.49, 128.40 ppm):
2 chemical-shift based assignments, quality = 0.729, support = 6.43, residual support = 33.2:
QD PHE 51 - HN LYS+ 58 50.000% * 77.0488% (0.67 7.84 43.03) = 77.049% kept
QD TYR 5 - HN LYS+ 58 50.000% * 22.9512% (0.92 1.70 0.33) = 22.951% kept
Peak 1379 (4.58, 8.10, 126.21 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1380 (8.15, 8.10, 126.21 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1381 (2.02, 9.13, 124.51 ppm):
28 chemical-shift based assignments, quality = 0.763, support = 3.8, residual support = 63.6:
O HB ILE 9 - HN ILE 9 3.571% * 76.0245% (0.76 10.0 4.45 80.53) = 76.024% kept
QB MET 18 - HN ILE 9 3.571% * 8.6814% (0.68 1.0 2.54 13.95) = 8.681% kept
HG3 GLU- 60 - HN ILE 9 3.571% * 8.2599% (1.00 1.0 1.66 0.82) = 8.260% kept
HB2 GLU- 19 - HN ILE 9 3.571% * 3.2054% (0.48 1.0 1.32 0.13) = 3.205% kept
HB ILE 79 - HN ILE 9 3.571% * 3.1854% (0.83 1.0 0.77 34.20) = 3.185% kept
HG3 MET 46 - HN ILE 9 3.571% * 0.0941% (0.94 1.0 0.02 3.12) = 0.094%
HB3 LYS+ 34 - HN ILE 9 3.571% * 0.0892% (0.89 1.0 0.02 0.02) = 0.089%
QB LYS+ 99 - HN ILE 9 3.571% * 0.0831% (0.83 1.0 0.02 0.02) = 0.083%
HB VAL 114 - HN ILE 9 3.571% * 0.0760% (0.76 1.0 0.02 0.02) = 0.076%
QG MET 102 - HN ILE 9 3.571% * 0.0644% (0.64 1.0 0.02 0.02) = 0.064%
HB VAL 97 - HN ILE 9 3.571% * 0.0523% (0.52 1.0 0.02 0.02) = 0.052%
QG MET 96 - HN ILE 9 3.571% * 0.0446% (0.45 1.0 0.02 0.02) = 0.045%
HB3 MET 26 - HN ILE 9 3.571% * 0.0373% (0.37 1.0 0.02 1.75) = 0.037%
HG3 GLN 49 - HN ILE 9 3.571% * 0.0277% (0.28 1.0 0.02 0.02) = 0.028%
HG3 GLU- 60 - HN ILE 48 3.571% * 0.0079% (0.08 1.0 0.02 3.35) = 0.008%
HG3 MET 46 - HN ILE 48 3.571% * 0.0075% (0.07 1.0 0.02 8.28) = 0.007%
HB3 LYS+ 34 - HN ILE 48 3.571% * 0.0071% (0.07 1.0 0.02 0.02) = 0.007%
QB LYS+ 99 - HN ILE 48 3.571% * 0.0066% (0.07 1.0 0.02 0.02) = 0.007%
HB ILE 79 - HN ILE 48 3.571% * 0.0066% (0.07 1.0 0.02 0.02) = 0.007%
HB ILE 9 - HN ILE 48 3.571% * 0.0060% (0.06 1.0 0.02 0.02) = 0.006%
HB VAL 114 - HN ILE 48 3.571% * 0.0060% (0.06 1.0 0.02 0.02) = 0.006%
QB MET 18 - HN ILE 48 3.571% * 0.0054% (0.05 1.0 0.02 1.13) = 0.005%
QG MET 102 - HN ILE 48 3.571% * 0.0051% (0.05 1.0 0.02 0.02) = 0.005%
HB VAL 97 - HN ILE 48 3.571% * 0.0041% (0.04 1.0 0.02 0.02) = 0.004%
HB2 GLU- 19 - HN ILE 48 3.571% * 0.0038% (0.04 1.0 0.02 0.83) = 0.004%
QG MET 96 - HN ILE 48 3.571% * 0.0035% (0.04 1.0 0.02 0.02) = 0.004%
HB3 MET 26 - HN ILE 48 3.571% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003%
HG3 GLN 49 - HN ILE 48 3.571% * 0.0022% (0.02 1.0 0.02 53.26) = 0.002%
Peak 1382 (5.03, 9.13, 124.51 ppm):
4 chemical-shift based assignments, quality = 0.599, support = 2.0, residual support = 4.7:
O HA GLU- 8 - HN ILE 9 25.000% * 96.8819% (0.60 10.0 2.04 4.85) = 96.882% kept
HA PHE 16 - HN ILE 9 25.000% * 3.1048% (0.45 1.0 0.87 0.02) = 3.105% kept
HA GLU- 8 - HN ILE 48 25.000% * 0.0077% (0.05 1.0 0.02 0.02) = 0.008%
HA PHE 16 - HN ILE 48 25.000% * 0.0057% (0.04 1.0 0.02 0.02) = 0.006%
Peak 1383 (1.84, 9.13, 124.51 ppm):
22 chemical-shift based assignments, quality = 0.602, support = 1.16, residual support = 1.36:
HB2 LEU 50 - HN ILE 9 4.545% * 20.2382% (0.96 0.99 0.53) = 20.238% kept
HG3 PRO 17 - HN ILE 9 4.545% * 18.4856% (0.72 1.20 0.45) = 18.486% kept
QB LYS+ 32 - HN ILE 9 4.545% * 16.4322% (0.76 1.02 0.34) = 16.432% kept
QB GLU- 60 - HN ILE 9 4.545% * 8.3334% (0.17 2.25 0.82) = 8.333% kept
HB VAL 82 - HN ILE 9 4.545% * 6.8930% (0.76 0.43 0.66) = 6.893% kept
HB3 MET 46 - HN ILE 9 4.545% * 6.3962% (0.31 0.98 3.12) = 6.396% kept
HG2 LYS+ 32 - HN ILE 9 4.545% * 5.1281% (0.89 0.27 0.34) = 5.128% kept
HB2 LEU 50 - HN ILE 48 4.545% * 4.7162% (0.08 2.91 3.58) = 4.716% kept
HG2 LYS+ 32 - HN ILE 48 4.545% * 2.9405% (0.07 1.95 8.70) = 2.941% kept
HB2 LYS+ 58 - HN ILE 9 4.545% * 2.4356% (0.37 0.31 2.42) = 2.436% kept
HB VAL 82 - HN ILE 48 4.545% * 1.4768% (0.06 1.15 11.80) = 1.477% kept
HB3 MET 46 - HN ILE 48 4.545% * 1.4547% (0.02 2.81 8.28) = 1.455% kept
HB2 LEU 35 - HN ILE 48 4.545% * 1.0530% (0.04 1.29 0.78) = 1.053% kept
HG LEU 35 - HN ILE 48 4.545% * 0.9949% (0.04 1.22 0.78) = 0.995%
HB2 LEU 35 - HN ILE 9 4.545% * 0.9485% (0.48 0.09 0.02) = 0.949%
HG LEU 35 - HN ILE 9 4.545% * 0.9386% (0.48 0.09 0.02) = 0.939%
QB LYS+ 32 - HN ILE 48 4.545% * 0.6670% (0.06 0.52 8.70) = 0.667%
HG3 PRO 17 - HN ILE 48 4.545% * 0.3785% (0.06 0.31 0.02) = 0.379%
HB2 LYS+ 69 - HN ILE 9 4.545% * 0.0653% (0.15 0.02 0.02) = 0.065%
HB2 LYS+ 58 - HN ILE 48 4.545% * 0.0126% (0.03 0.02 1.60) = 0.013%
QB GLU- 60 - HN ILE 48 4.545% * 0.0059% (0.01 0.02 3.35) = 0.006%
HB2 LYS+ 69 - HN ILE 48 4.545% * 0.0052% (0.01 0.02 0.02) = 0.005%
Peak 1384 (9.13, 9.13, 124.51 ppm):
2 diagonal assignments:
HN ILE 9 - HN ILE 9 (0.99) kept
HN ILE 48 - HN ILE 48 (0.02) kept
Peak 1385 (1.49, 9.13, 124.51 ppm):
14 chemical-shift based assignments, quality = 0.674, support = 2.83, residual support = 46.0:
HG12 ILE 9 - HN ILE 9 7.143% * 51.7051% (0.72 3.87 80.53) = 51.705% kept
HB3 LYS+ 58 - HN ILE 9 7.143% * 14.6298% (0.91 0.87 2.42) = 14.630% kept
HB3 ARG+ 47 - HN ILE 9 7.143% * 8.8050% (0.89 0.53 0.82) = 8.805% kept
HB3 ARG+ 47 - HN ILE 48 7.143% * 8.3578% (0.07 6.39 35.26) = 8.358% kept
HB2 LYS+ 21 - HN ILE 9 7.143% * 4.9885% (0.80 0.34 0.96) = 4.989% kept
QG LYS+ 33 - HN ILE 9 7.143% * 2.9435% (0.96 0.17 0.02) = 2.944% kept
QD LYS+ 32 - HN ILE 9 7.143% * 2.6817% (0.28 0.52 0.34) = 2.682% kept
HB2 LYS+ 21 - HN ILE 48 7.143% * 2.3171% (0.06 1.99 22.04) = 2.317% kept
HB3 LYS+ 58 - HN ILE 48 7.143% * 2.1367% (0.07 1.60 1.60) = 2.137% kept
HG12 ILE 79 - HN ILE 9 7.143% * 1.0030% (0.28 0.20 34.20) = 1.003% kept
QG LYS+ 33 - HN ILE 48 7.143% * 0.3943% (0.08 0.28 1.98) = 0.394%
HG12 ILE 9 - HN ILE 48 7.143% * 0.0212% (0.06 0.02 0.02) = 0.021%
HG12 ILE 79 - HN ILE 48 7.143% * 0.0081% (0.02 0.02 0.02) = 0.008%
QD LYS+ 32 - HN ILE 48 7.143% * 0.0081% (0.02 0.02 8.70) = 0.008%
Peak 1386 (0.85, 9.13, 124.51 ppm):
24 chemical-shift based assignments, quality = 0.806, support = 3.68, residual support = 61.7:
QD1 ILE 9 - HN ILE 9 4.167% * 32.8607% (0.94 4.29 80.53) = 32.861% kept
QG2 ILE 9 - HN ILE 9 4.167% * 32.4520% (0.86 4.62 80.53) = 32.452% kept
QG2 THR 10 - HN ILE 9 4.167% * 18.9372% (0.74 3.17 39.04) = 18.937% kept
QD1 LEU 50 - HN ILE 9 4.167% * 4.8519% (0.72 0.83 0.53) = 4.852% kept
QG2 ILE 79 - HN ILE 9 4.167% * 4.1575% (0.56 0.91 34.20) = 4.157% kept
QD1 LEU 7 - HN ILE 9 4.167% * 3.4287% (0.48 0.87 1.38) = 3.429% kept
QG2 THR 10 - HN ILE 48 4.167% * 1.7675% (0.06 3.73 11.32) = 1.768% kept
HG LEU 71 - HN ILE 9 4.167% * 0.7429% (0.41 0.22 0.02) = 0.743%
QD1 LEU 68 - HN ILE 9 4.167% * 0.1604% (0.99 0.02 0.02) = 0.160%
QD2 LEU 37 - HN ILE 9 4.167% * 0.1562% (0.96 0.02 0.02) = 0.156%
QG1 VAL 84 - HN ILE 9 4.167% * 0.1452% (0.89 0.02 0.10) = 0.145%
QG2 VAL 39 - HN ILE 9 4.167% * 0.1352% (0.83 0.02 0.02) = 0.135%
QG2 VAL 84 - HN ILE 9 4.167% * 0.0982% (0.60 0.02 0.10) = 0.098%
QD1 LEU 68 - HN ILE 48 4.167% * 0.0127% (0.08 0.02 0.02) = 0.013%
QD2 LEU 37 - HN ILE 48 4.167% * 0.0124% (0.08 0.02 0.02) = 0.012%
QD1 ILE 9 - HN ILE 48 4.167% * 0.0121% (0.07 0.02 0.02) = 0.012%
QG1 VAL 84 - HN ILE 48 4.167% * 0.0115% (0.07 0.02 0.02) = 0.012%
QG2 ILE 9 - HN ILE 48 4.167% * 0.0111% (0.07 0.02 0.02) = 0.011%
QG2 VAL 39 - HN ILE 48 4.167% * 0.0107% (0.07 0.02 0.13) = 0.011%
QD1 LEU 50 - HN ILE 48 4.167% * 0.0093% (0.06 0.02 3.58) = 0.009%
QG2 VAL 84 - HN ILE 48 4.167% * 0.0078% (0.05 0.02 0.02) = 0.008%
QG2 ILE 79 - HN ILE 48 4.167% * 0.0073% (0.04 0.02 0.02) = 0.007%
QD1 LEU 7 - HN ILE 48 4.167% * 0.0062% (0.04 0.02 0.02) = 0.006%
HG LEU 71 - HN ILE 48 4.167% * 0.0053% (0.03 0.02 0.47) = 0.005%
Peak 1387 (5.52, 9.13, 124.51 ppm):
2 chemical-shift based assignments, quality = 0.832, support = 4.99, residual support = 80.5:
O HA ILE 9 - HN ILE 9 50.000% * 99.9921% (0.83 10.0 4.99 80.53) = 99.992% kept
HA ILE 9 - HN ILE 48 50.000% * 0.0079% (0.07 1.0 0.02 0.02) = 0.008%
Peak 1388 (8.85, 9.13, 124.51 ppm):
6 chemical-shift based assignments, quality = 0.825, support = 3.84, residual support = 12.4:
T HN MET 18 - HN ILE 9 16.667% * 88.3675% (0.86 10.00 4.19 13.95) = 88.367% kept
HN TYR 5 - HN ILE 9 16.667% * 5.8062% (0.99 1.00 1.14 0.60) = 5.806% kept
T HN MET 18 - HN ILE 48 16.667% * 4.8825% (0.07 10.00 1.39 1.13) = 4.882% kept
HN THR 62 - HN ILE 9 16.667% * 0.5972% (0.25 1.00 0.47 0.02) = 0.597%
HN TYR 5 - HN ILE 48 16.667% * 0.3447% (0.08 1.00 0.86 1.95) = 0.345%
HN THR 62 - HN ILE 48 16.667% * 0.0020% (0.02 1.00 0.02 0.02) = 0.002%
Peak 1390 (8.12, 9.13, 124.51 ppm):
14 chemical-shift based assignments, quality = 0.902, support = 2.37, residual support = 3.63:
HN GLU- 8 - HN ILE 9 7.143% * 74.6262% (0.98 3.02 4.85) = 74.626% kept
HN THR 2 - HN ILE 9 7.143% * 10.6350% (0.86 0.49 0.02) = 10.635% kept
HN GLY 25 - HN ILE 9 7.143% * 8.7143% (0.72 0.48 0.02) = 8.714% kept
HN LEU 71 - HN ILE 9 7.143% * 4.7779% (0.37 0.51 0.02) = 4.778% kept
HN LYS+ 119 - HN ILE 9 7.143% * 0.4768% (0.94 0.02 0.02) = 0.477%
HN THR 106 - HN ILE 9 7.143% * 0.3057% (0.60 0.02 0.02) = 0.306%
HN TYR 100 - HN ILE 9 7.143% * 0.1719% (0.34 0.02 0.02) = 0.172%
HN GLY 25 - HN ILE 48 7.143% * 0.1276% (0.06 0.09 0.02) = 0.128%
HN GLU- 8 - HN ILE 48 7.143% * 0.0392% (0.08 0.02 0.02) = 0.039%
HN LYS+ 119 - HN ILE 48 7.143% * 0.0378% (0.07 0.02 0.02) = 0.038%
HN THR 2 - HN ILE 48 7.143% * 0.0346% (0.07 0.02 0.02) = 0.035%
HN THR 106 - HN ILE 48 7.143% * 0.0242% (0.05 0.02 0.02) = 0.024%
HN LEU 71 - HN ILE 48 7.143% * 0.0150% (0.03 0.02 0.47) = 0.015%
HN TYR 100 - HN ILE 48 7.143% * 0.0136% (0.03 0.02 0.02) = 0.014%
Peak 1391 (1.05, 9.13, 124.51 ppm):
8 chemical-shift based assignments, quality = 0.855, support = 2.52, residual support = 23.6:
QG2 THR 10 - HN ILE 9 12.500% * 57.5962% (0.98 3.17 39.04) = 57.596% kept
HB3 LEU 50 - HN ILE 9 12.500% * 21.2722% (0.98 1.17 0.53) = 21.272% kept
QD2 LEU 71 - HN ILE 9 12.500% * 7.4995% (0.98 0.41 0.02) = 7.499% kept
QG2 THR 10 - HN ILE 48 12.500% * 5.3758% (0.08 3.73 11.32) = 5.376% kept
HB3 LEU 50 - HN ILE 48 12.500% * 5.0188% (0.08 3.50 3.58) = 5.019% kept
QD2 LEU 71 - HN ILE 48 12.500% * 1.9135% (0.08 1.33 0.47) = 1.914% kept
QB ALA 81 - HN ILE 48 12.500% * 1.1294% (0.04 1.47 17.75) = 1.129% kept
QB ALA 81 - HN ILE 9 12.500% * 0.1945% (0.52 0.02 6.00) = 0.195%
Peak 1392 (2.33, 9.13, 124.51 ppm):
4 chemical-shift based assignments, quality = 0.641, support = 0.776, residual support = 0.893:
HG2 GLU- 60 - HN ILE 9 25.000% * 80.7777% (0.76 0.82 0.82) = 80.778% kept
HG2 GLN 56 - HN ILE 9 25.000% * 11.2099% (0.20 0.44 0.02) = 11.210% kept
HG2 GLU- 60 - HN ILE 48 25.000% * 6.7956% (0.06 0.87 3.35) = 6.796% kept
HG2 GLN 56 - HN ILE 48 25.000% * 1.2168% (0.02 0.60 0.02) = 1.217% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1394 (4.79, 8.40, 122.50 ppm):
2 chemical-shift based assignments, quality = 0.185, support = 6.17, residual support = 50.0:
O HA GLN 49 - HN LEU 50 50.000% * 99.6180% (0.19 10.0 6.19 50.18) = 99.618% kept
HA GLN 49 - HN ARG+ 110 50.000% * 0.3820% (0.71 1.0 0.02 0.02) = 0.382%
Peak 1395 (4.28, 8.40, 122.50 ppm):
14 chemical-shift based assignments, quality = 0.874, support = 0.972, residual support = 2.6:
O HA LYS+ 109 - HN ARG+ 110 7.143% * 96.6201% (0.88 10.0 1.00 2.67) = 96.620% kept
HA THR 111 - HN ARG+ 110 7.143% * 2.5326% (0.97 1.0 0.24 0.83) = 2.533% kept
HB THR 62 - HN ARG+ 110 7.143% * 0.1932% (0.88 1.0 0.02 0.02) = 0.193%
HA LEU 35 - HN ARG+ 110 7.143% * 0.1647% (0.75 1.0 0.02 0.02) = 0.165%
HB2 SER 27 - HN ARG+ 110 7.143% * 0.1394% (0.63 1.0 0.02 0.02) = 0.139%
HA THR 111 - HN LEU 50 7.143% * 0.0557% (0.25 1.0 0.02 0.02) = 0.056%
HB THR 62 - HN LEU 50 7.143% * 0.0504% (0.23 1.0 0.02 0.02) = 0.050%
HA LYS+ 109 - HN LEU 50 7.143% * 0.0504% (0.23 1.0 0.02 0.02) = 0.050%
HA LEU 71 - HN ARG+ 110 7.143% * 0.0480% (0.22 1.0 0.02 0.02) = 0.048%
HA LEU 35 - HN LEU 50 7.143% * 0.0429% (0.20 1.0 0.02 0.02) = 0.043%
HA VAL 82 - HN ARG+ 110 7.143% * 0.0426% (0.19 1.0 0.02 0.02) = 0.043%
HB2 SER 27 - HN LEU 50 7.143% * 0.0364% (0.17 1.0 0.02 0.67) = 0.036%
HA LEU 71 - HN LEU 50 7.143% * 0.0125% (0.06 1.0 0.02 0.02) = 0.013%
HA VAL 82 - HN LEU 50 7.143% * 0.0111% (0.05 1.0 0.02 1.23) = 0.011%
Peak 1396 (3.93, 8.31, 122.50 ppm):
7 chemical-shift based assignments, quality = 0.214, support = 5.59, residual support = 103.2:
O HA LEU 28 - HN LEU 28 14.286% * 57.9574% (0.15 10.0 6.74 163.79) = 57.957% kept
HB3 SER 27 - HN LEU 28 14.286% * 24.3199% (0.21 1.0 6.05 33.81) = 24.320% kept
HA GLU- 36 - HN LEU 28 14.286% * 13.6379% (0.46 1.0 1.53 0.73) = 13.638% kept
HA2 GLY 76 - HN LEU 28 14.286% * 2.6500% (0.49 1.0 0.28 0.02) = 2.650% kept
QA GLY 87 - HN LEU 28 14.286% * 0.9807% (0.44 1.0 0.12 0.02) = 0.981%
QA GLY 86 - HN LEU 28 14.286% * 0.2552% (0.66 1.0 0.02 0.59) = 0.255%
HD3 PRO 23 - HN LEU 28 14.286% * 0.1989% (0.52 1.0 0.02 0.02) = 0.199%
Peak 1397 (1.35, 8.31, 122.50 ppm):
12 chemical-shift based assignments, quality = 0.591, support = 6.5, residual support = 159.7:
O HB3 LEU 28 - HN LEU 28 8.333% * 87.2798% (0.65 10.0 6.58 163.79) = 87.280% kept
HG LEU 28 - HN LEU 28 8.333% * 10.2529% (0.21 1.0 7.35 163.79) = 10.253% kept
QG2 THR 10 - HN LEU 28 8.333% * 0.9887% (0.19 1.0 0.77 0.11) = 0.989%
HB3 LEU 35 - HN LEU 28 8.333% * 0.8096% (0.44 1.0 0.28 0.64) = 0.810%
HB3 LYS+ 58 - HN LEU 28 8.333% * 0.2325% (0.43 1.0 0.08 0.02) = 0.232%
HB2 LYS+ 20 - HN LEU 28 8.333% * 0.0873% (0.65 1.0 0.02 0.02) = 0.087%
QG LYS+ 109 - HN LEU 28 8.333% * 0.0856% (0.64 1.0 0.02 0.02) = 0.086%
HG3 ARG+ 47 - HN LEU 28 8.333% * 0.0856% (0.64 1.0 0.02 0.13) = 0.086%
HB3 LEU 7 - HN LEU 28 8.333% * 0.0691% (0.52 1.0 0.02 0.02) = 0.069%
QG LYS+ 120 - HN LEU 28 8.333% * 0.0585% (0.44 1.0 0.02 0.02) = 0.059%
HG3 LYS+ 58 - HN LEU 28 8.333% * 0.0279% (0.21 1.0 0.02 0.02) = 0.028%
HG2 LYS+ 20 - HN LEU 28 8.333% * 0.0226% (0.17 1.0 0.02 0.02) = 0.023%
Peak 1398 (2.10, 8.31, 122.50 ppm):
4 chemical-shift based assignments, quality = 0.669, support = 6.76, residual support = 163.5:
O HB2 LEU 28 - HN LEU 28 25.000% * 99.8291% (0.67 10.0 6.77 163.79) = 99.829% kept
HG3 GLN 56 - HN LEU 28 25.000% * 0.0953% (0.64 1.0 0.02 0.02) = 0.095%
HB VAL 43 - HN LEU 28 25.000% * 0.0378% (0.25 1.0 0.02 0.02) = 0.038%
HB2 LYS+ 34 - HN LEU 28 25.000% * 0.0378% (0.25 1.0 0.02 0.02) = 0.038%
Peak 1399 (4.69, 8.31, 122.50 ppm):
5 chemical-shift based assignments, quality = 0.566, support = 5.66, residual support = 32.1:
O HA SER 27 - HN LEU 28 20.000% * 93.6287% (0.56 10.0 5.96 33.81) = 93.629% kept
HA ASP- 63 - HN LEU 28 20.000% * 6.1494% (0.61 1.0 1.22 7.70) = 6.149% kept
HA ASN 88 - HN LEU 28 20.000% * 0.1082% (0.65 1.0 0.02 0.02) = 0.108%
HA MET 18 - HN LEU 28 20.000% * 0.0635% (0.38 1.0 0.02 0.02) = 0.063%
HA ASP- 52 - HN LEU 28 20.000% * 0.0503% (0.30 1.0 0.02 0.02) = 0.050%
Peak 1400 (0.54, 8.31, 122.50 ppm):
1 chemical-shift based assignment, quality = 0.118, support = 7.41, residual support = 163.8:
QD1 LEU 28 - HN LEU 28 100.000% *100.0000% (0.12 7.41 163.79) = 100.000% kept
Peak 1401 (0.82, 8.31, 122.50 ppm):
11 chemical-shift based assignments, quality = 0.305, support = 3.37, residual support = 73.5:
QD2 LEU 28 - HN LEU 28 9.091% * 43.5849% (0.13 6.84 163.79) = 43.585% kept
HG LEU 71 - HN LEU 28 9.091% * 18.5038% (0.52 0.75 0.65) = 18.504% kept
QG2 THR 10 - HN LEU 28 9.091% * 16.2161% (0.44 0.77 0.11) = 16.216% kept
QG2 VAL 39 - HN LEU 28 9.091% * 10.2455% (0.23 0.93 0.10) = 10.246% kept
QD2 LEU 61 - HN LEU 28 9.091% * 9.4919% (0.59 0.34 21.03) = 9.492% kept
QD1 ILE 9 - HN LEU 28 9.091% * 0.7258% (0.15 0.10 0.02) = 0.726%
QG2 ILE 79 - HN LEU 28 9.091% * 0.3905% (0.41 0.02 0.02) = 0.391%
QG2 VAL 84 - HN LEU 28 9.091% * 0.3645% (0.38 0.02 0.02) = 0.365%
QG2 ILE 9 - HN LEU 28 9.091% * 0.1987% (0.21 0.02 0.02) = 0.199%
QG1 VAL 84 - HN LEU 28 9.091% * 0.1790% (0.19 0.02 0.02) = 0.179%
QD2 LEU 7 - HN LEU 28 9.091% * 0.0993% (0.10 0.02 0.02) = 0.099%
Peak 1402 (9.35, 8.31, 122.50 ppm):
1 chemical-shift based assignment, quality = 0.67, support = 9.89, residual support = 99.1:
T HN ASN 29 - HN LEU 28 100.000% *100.0000% (0.67 10.00 9.89 99.11) = 100.000% kept
Peak 1403 (3.53, 8.31, 122.50 ppm):
1 chemical-shift based assignment, quality = 0.674, support = 5.92, residual support = 127.3:
HA2 GLY 64 - HN LEU 28 100.000% *100.0000% (0.67 5.92 127.31) = 100.000% kept
Peak 1404 (4.31, 8.31, 122.50 ppm):
8 chemical-shift based assignments, quality = 0.453, support = 5.98, residual support = 30.8:
HB2 SER 27 - HN LEU 28 12.500% * 91.1062% (0.46 6.51 33.81) = 91.106% kept
HA ASP- 75 - HN LEU 28 12.500% * 6.5203% (0.36 0.61 0.02) = 6.520% kept
HA ASP- 55 - HN LEU 28 12.500% * 1.3303% (0.52 0.09 2.02) = 1.330% kept
HA VAL 82 - HN LEU 28 12.500% * 0.4072% (0.68 0.02 0.02) = 0.407%
HA SER 95 - HN LEU 28 12.500% * 0.2957% (0.49 0.02 0.02) = 0.296%
HA LYS+ 109 - HN LEU 28 12.500% * 0.1674% (0.28 0.02 0.02) = 0.167%
HA THR 111 - HN LEU 28 12.500% * 0.1015% (0.17 0.02 0.02) = 0.102%
HA LYS+ 69 - HN LEU 28 12.500% * 0.0713% (0.12 0.02 0.02) = 0.071%
Peak 1405 (7.38, 8.31, 122.50 ppm):
3 chemical-shift based assignments, quality = 0.502, support = 1.59, residual support = 4.84:
HN LYS+ 66 - HN LEU 28 33.333% * 77.9157% (0.59 1.68 6.13) = 77.916% kept
HD22 ASN 12 - HN LEU 28 33.333% * 21.7194% (0.21 1.32 0.30) = 21.719% kept
QE PHE 16 - HN LEU 28 33.333% * 0.3649% (0.23 0.02 0.10) = 0.365%
Peak 1406 (8.95, 8.31, 122.50 ppm):
1 chemical-shift based assignment, quality = 0.674, support = 5.2, residual support = 33.8:
T HN SER 27 - HN LEU 28 100.000% *100.0000% (0.67 10.00 5.20 33.81) = 100.000% kept
Peak 1407 (4.56, 8.34, 122.86 ppm):
21 chemical-shift based assignments, quality = 0.604, support = 3.77, residual support = 13.6:
O HA TYR 100 - HN GLU- 101 4.762% * 95.9052% (0.61 10.0 3.90 14.14) = 95.905% kept
HB THR 10 - HN GLU- 101 4.762% * 2.2312% (0.80 1.0 0.36 0.02) = 2.231% kept
O HA ASP- 112 - HN ASP- 112 4.762% * 1.6301% (0.02 10.0 1.10 0.77) = 1.630% kept
HA PHE 91 - HN GLU- 101 4.762% * 0.0408% (0.26 1.0 0.02 0.02) = 0.041%
HA SER 45 - HN GLU- 101 4.762% * 0.0367% (0.23 1.0 0.02 0.02) = 0.037%
HA LYS+ 20 - HN GLU- 101 4.762% * 0.0329% (0.21 1.0 0.02 0.02) = 0.033%
HB THR 10 - HN ASP- 112 4.762% * 0.0207% (0.13 1.0 0.02 0.02) = 0.021%
HA ASP- 105 - HN GLU- 101 4.762% * 0.0179% (0.11 1.0 0.02 0.02) = 0.018%
HA ASP- 112 - HN GLU- 101 4.762% * 0.0179% (0.11 1.0 0.02 0.02) = 0.018%
HA TYR 100 - HN ASP- 112 4.762% * 0.0159% (0.10 1.0 0.02 0.02) = 0.016%
HB THR 10 - HN LEU 28 4.762% * 0.0101% (0.06 1.0 0.02 0.11) = 0.010%
HA TYR 100 - HN LEU 28 4.762% * 0.0077% (0.05 1.0 0.02 0.02) = 0.008%
HA PHE 91 - HN ASP- 112 4.762% * 0.0067% (0.04 1.0 0.02 0.02) = 0.007%
HA SER 45 - HN ASP- 112 4.762% * 0.0061% (0.04 1.0 0.02 0.02) = 0.006%
HA LYS+ 20 - HN ASP- 112 4.762% * 0.0054% (0.03 1.0 0.02 0.02) = 0.005%
HA PHE 91 - HN LEU 28 4.762% * 0.0033% (0.02 1.0 0.02 0.02) = 0.003%
HA SER 45 - HN LEU 28 4.762% * 0.0030% (0.02 1.0 0.02 0.02) = 0.003%
HA ASP- 105 - HN ASP- 112 4.762% * 0.0030% (0.02 1.0 0.02 0.02) = 0.003%
HA LYS+ 20 - HN LEU 28 4.762% * 0.0027% (0.02 1.0 0.02 0.02) = 0.003%
HA ASP- 105 - HN LEU 28 4.762% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001%
HA ASP- 112 - HN LEU 28 4.762% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001%
Peak 1408 (8.34, 8.34, 122.86 ppm):
3 diagonal assignments:
HN GLU- 101 - HN GLU- 101 (0.78) kept
HN ASP- 112 - HN ASP- 112 (0.13) kept
HN LEU 28 - HN LEU 28 (0.02) kept
Peak 1409 (1.88, 8.34, 122.86 ppm):
39 chemical-shift based assignments, quality = 0.747, support = 3.27, residual support = 10.1:
O QB GLU- 101 - HN GLU- 101 2.564% * 99.0610% (0.75 10.0 3.31 10.24) = 99.061% kept
HB VAL 39 - HN GLU- 101 2.564% * 0.1102% (0.84 1.0 0.02 0.02) = 0.110%
QB GLU- 89 - HN GLU- 101 2.564% * 0.1083% (0.82 1.0 0.02 0.02) = 0.108%
QB GLU- 98 - HN GLU- 101 2.564% * 0.1083% (0.82 1.0 0.02 0.02) = 0.108%
HG3 GLU- 3 - HN GLU- 101 2.564% * 0.0884% (0.67 1.0 0.02 0.02) = 0.088%
HB2 LYS+ 69 - HN GLU- 101 2.564% * 0.0844% (0.64 1.0 0.02 0.02) = 0.084%
QB GLU- 60 - HN GLU- 101 2.564% * 0.0802% (0.61 1.0 0.02 0.02) = 0.080%
HB2 LYS+ 58 - HN GLU- 101 2.564% * 0.0495% (0.38 1.0 0.02 0.02) = 0.050%
HB3 LYS+ 33 - HN GLU- 101 2.564% * 0.0341% (0.26 1.0 0.02 0.02) = 0.034%
HG3 PRO 17 - HN GLU- 101 2.564% * 0.0193% (0.15 1.0 0.02 0.02) = 0.019%
HB VAL 39 - HN ASP- 112 2.564% * 0.0182% (0.14 1.0 0.02 0.02) = 0.018%
QB GLU- 89 - HN ASP- 112 2.564% * 0.0179% (0.14 1.0 0.02 0.02) = 0.018%
QB GLU- 98 - HN ASP- 112 2.564% * 0.0179% (0.14 1.0 0.02 0.02) = 0.018%
HB VAL 82 - HN GLU- 101 2.564% * 0.0170% (0.13 1.0 0.02 0.02) = 0.017%
HB2 LYS+ 66 - HN GLU- 101 2.564% * 0.0170% (0.13 1.0 0.02 0.02) = 0.017%
QB LYS+ 32 - HN GLU- 101 2.564% * 0.0170% (0.13 1.0 0.02 0.02) = 0.017%
QB GLU- 101 - HN ASP- 112 2.564% * 0.0164% (0.12 1.0 0.02 0.02) = 0.016%
HG3 GLU- 3 - HN ASP- 112 2.564% * 0.0146% (0.11 1.0 0.02 0.02) = 0.015%
HB2 LYS+ 69 - HN ASP- 112 2.564% * 0.0140% (0.11 1.0 0.02 0.02) = 0.014%
QB GLU- 60 - HN ASP- 112 2.564% * 0.0133% (0.10 1.0 0.02 0.02) = 0.013%
HB VAL 39 - HN LEU 28 2.564% * 0.0089% (0.07 1.0 0.02 0.10) = 0.009%
QB GLU- 89 - HN LEU 28 2.564% * 0.0087% (0.07 1.0 0.02 0.02) = 0.009%
QB GLU- 98 - HN LEU 28 2.564% * 0.0087% (0.07 1.0 0.02 0.02) = 0.009%
HB2 LYS+ 58 - HN ASP- 112 2.564% * 0.0082% (0.06 1.0 0.02 0.02) = 0.008%
QB GLU- 101 - HN LEU 28 2.564% * 0.0080% (0.06 1.0 0.02 0.02) = 0.008%
HG3 GLU- 3 - HN LEU 28 2.564% * 0.0071% (0.05 1.0 0.02 0.02) = 0.007%
HB2 LYS+ 69 - HN LEU 28 2.564% * 0.0068% (0.05 1.0 0.02 0.02) = 0.007%
QB GLU- 60 - HN LEU 28 2.564% * 0.0065% (0.05 1.0 0.02 0.02) = 0.006%
HB3 LYS+ 33 - HN ASP- 112 2.564% * 0.0056% (0.04 1.0 0.02 0.02) = 0.006%
HB2 LYS+ 58 - HN LEU 28 2.564% * 0.0040% (0.03 1.0 0.02 0.02) = 0.004%
HG3 PRO 17 - HN ASP- 112 2.564% * 0.0032% (0.02 1.0 0.02 0.02) = 0.003%
QB LYS+ 32 - HN ASP- 112 2.564% * 0.0028% (0.02 1.0 0.02 0.02) = 0.003%
HB VAL 82 - HN ASP- 112 2.564% * 0.0028% (0.02 1.0 0.02 0.02) = 0.003%
HB2 LYS+ 66 - HN ASP- 112 2.564% * 0.0028% (0.02 1.0 0.02 0.02) = 0.003%
HB3 LYS+ 33 - HN LEU 28 2.564% * 0.0028% (0.02 1.0 0.02 0.02) = 0.003%
HG3 PRO 17 - HN LEU 28 2.564% * 0.0016% (0.01 1.0 0.02 0.02) = 0.002%
HB2 LYS+ 66 - HN LEU 28 2.564% * 0.0014% (0.01 1.0 0.02 6.13) = 0.001%
HB VAL 82 - HN LEU 28 2.564% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001%
QB LYS+ 32 - HN LEU 28 2.564% * 0.0014% (0.01 1.0 0.02 3.12) = 0.001%
Peak 1410 (7.06, 8.34, 122.86 ppm):
9 chemical-shift based assignments, quality = 0.753, support = 3.59, residual support = 18.9:
QD TYR 100 - HN GLU- 101 11.111% * 92.2276% (0.81 3.65 14.14) = 92.228% kept
HD22 ASN 29 - HN LEU 28 11.111% * 5.8991% (0.05 3.84 99.11) = 5.899% kept
QD TYR 100 - HN ASP- 112 11.111% * 1.2748% (0.13 0.30 0.02) = 1.275% kept
HD22 ASN 29 - HN GLU- 101 11.111% * 0.3805% (0.61 0.02 0.02) = 0.380%
QD TYR 107 - HN GLU- 101 11.111% * 0.0918% (0.15 0.02 0.02) = 0.092%
HD22 ASN 29 - HN ASP- 112 11.111% * 0.0630% (0.10 0.02 0.02) = 0.063%
QD TYR 100 - HN LEU 28 11.111% * 0.0408% (0.07 0.02 0.02) = 0.041%
QD TYR 107 - HN ASP- 112 11.111% * 0.0152% (0.02 0.02 0.02) = 0.015%
QD TYR 107 - HN LEU 28 11.111% * 0.0074% (0.01 0.02 0.44) = 0.007%
Peak 1413 (4.78, 8.28, 115.33 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1414 (8.28, 8.28, 115.33 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1415 (4.38, 8.28, 115.33 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1416 (1.84, 8.28, 115.33 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1417 (8.57, 8.28, 115.33 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1418 (1.14, 8.28, 115.33 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1419 (4.24, 8.28, 115.33 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1420 (2.42, 8.34, 123.76 ppm):
3 chemical-shift based assignments, quality = 0.313, support = 3.82, residual support = 33.4:
O HB3 ASP- 83 - HN ASP- 83 33.333% * 97.9733% (0.30 10.0 3.90 34.08) = 97.973% kept
HG3 MET 26 - HN ASP- 83 33.333% * 1.9824% (0.88 1.0 0.14 0.02) = 1.982% kept
HB3 ASP- 55 - HN ASP- 83 33.333% * 0.0443% (0.14 1.0 0.02 0.02) = 0.044%
Peak 1421 (2.85, 8.34, 123.76 ppm):
1 chemical-shift based assignment, quality = 0.301, support = 3.75, residual support = 34.1:
O HB2 ASP- 83 - HN ASP- 83 100.000% *100.0000% (0.30 10.0 3.75 34.08) = 100.000% kept
Peak 1422 (4.31, 8.34, 123.76 ppm):
7 chemical-shift based assignments, quality = 0.872, support = 4.55, residual support = 20.4:
O HA VAL 82 - HN ASP- 83 14.286% * 99.6640% (0.87 10.0 4.56 20.52) = 99.664% kept
HB2 SER 27 - HN ASP- 83 14.286% * 0.0768% (0.67 1.0 0.02 0.02) = 0.077%
HA ASP- 55 - HN ASP- 83 14.286% * 0.0691% (0.61 1.0 0.02 0.02) = 0.069%
HA SER 95 - HN ASP- 83 14.286% * 0.0650% (0.57 1.0 0.02 0.02) = 0.065%
HA LYS+ 109 - HN ASP- 83 14.286% * 0.0489% (0.43 1.0 0.02 0.02) = 0.049%
HA ASP- 75 - HN ASP- 83 14.286% * 0.0451% (0.40 1.0 0.02 0.02) = 0.045%
HA THR 111 - HN ASP- 83 14.286% * 0.0310% (0.27 1.0 0.02 0.02) = 0.031%
Peak 1423 (0.85, 8.34, 123.76 ppm):
12 chemical-shift based assignments, quality = 0.727, support = 2.82, residual support = 9.61:
QG1 VAL 84 - HN ASP- 83 8.333% * 27.2944% (0.84 3.34 17.70) = 27.294% kept
QG2 VAL 84 - HN ASP- 83 8.333% * 23.0050% (0.61 3.88 17.70) = 23.005% kept
QG2 VAL 39 - HN ASP- 83 8.333% * 21.7761% (0.79 2.81 2.71) = 21.776% kept
QG2 THR 10 - HN ASP- 83 8.333% * 13.3522% (0.65 2.11 0.84) = 13.352% kept
QG2 ILE 9 - HN ASP- 83 8.333% * 7.4417% (0.81 0.93 0.02) = 7.442% kept
QG2 ILE 79 - HN ASP- 83 8.333% * 5.5082% (0.57 0.99 0.02) = 5.508% kept
QD2 LEU 37 - HN ASP- 83 8.333% * 1.0192% (0.81 0.13 0.02) = 1.019% kept
QD1 ILE 9 - HN ASP- 83 8.333% * 0.1694% (0.87 0.02 0.02) = 0.169%
QD1 LEU 68 - HN ASP- 83 8.333% * 0.1668% (0.85 0.02 0.02) = 0.167%
QD1 LEU 50 - HN ASP- 83 8.333% * 0.1118% (0.57 0.02 0.02) = 0.112%
HG LEU 71 - HN ASP- 83 8.333% * 0.0841% (0.43 0.02 0.02) = 0.084%
QD1 LEU 7 - HN ASP- 83 8.333% * 0.0711% (0.36 0.02 0.02) = 0.071%
Peak 1424 (4.86, 8.34, 123.76 ppm):
4 chemical-shift based assignments, quality = 0.826, support = 3.81, residual support = 33.7:
O HA ASP- 83 - HN ASP- 83 25.000% * 98.9373% (0.84 10.0 3.85 34.08) = 98.937% kept
HA THR 10 - HN ASP- 83 25.000% * 0.8744% (0.43 1.0 0.34 0.84) = 0.874%
HA ASP- 54 - HN ASP- 83 25.000% * 0.1009% (0.85 1.0 0.02 2.34) = 0.101%
HA ILE 79 - HN ASP- 83 25.000% * 0.0874% (0.74 1.0 0.02 0.02) = 0.087%
Peak 1425 (7.34, 8.34, 123.76 ppm):
5 chemical-shift based assignments, quality = 0.611, support = 1.71, residual support = 6.1:
HD22 ASN 12 - HN ASP- 83 20.000% * 51.3716% (0.46 2.78 11.13) = 51.372% kept
HN VAL 38 - HN ASP- 83 20.000% * 23.5020% (0.85 0.69 0.17) = 23.502% kept
HN THR 41 - HN ASP- 83 20.000% * 16.2414% (0.85 0.48 2.11) = 16.241% kept
HN THR 14 - HN ASP- 83 20.000% * 8.5427% (0.40 0.54 0.02) = 8.543% kept
QE PHE 16 - HN ASP- 83 20.000% * 0.3423% (0.43 0.02 0.02) = 0.342%
Peak 1426 (0.69, 8.34, 123.76 ppm):
6 chemical-shift based assignments, quality = 0.634, support = 3.97, residual support = 15.9:
QG1 VAL 82 - HN ASP- 83 16.667% * 77.1062% (0.74 4.74 20.52) = 77.106% kept
QG2 THR 10 - HN ASP- 83 16.667% * 11.9692% (0.26 2.11 0.84) = 11.969% kept
QD1 LEU 57 - HN ASP- 83 16.667% * 5.7440% (0.33 0.79 0.02) = 5.744% kept
QG2 VAL 73 - HN ASP- 83 16.667% * 4.4076% (0.36 0.55 0.11) = 4.408% kept
QD1 ILE 79 - HN ASP- 83 16.667% * 0.6266% (0.33 0.09 0.02) = 0.627%
QG2 VAL 4 - HN ASP- 83 16.667% * 0.1463% (0.33 0.02 0.02) = 0.146%
Peak 1427 (1.28, 8.18, 123.80 ppm):
24 chemical-shift based assignments, quality = 0.873, support = 6.54, residual support = 169.7:
O HB3 LEU 31 - HN LEU 31 4.167% * 84.4493% (0.95 10.0 7.09 187.07) = 84.449% kept
HG LEU 31 - HN LEU 31 4.167% * 6.1887% (0.19 1.0 7.39 187.07) = 6.189% kept
QG LYS+ 21 - HN LEU 31 4.167% * 4.2934% (0.90 1.0 1.07 2.21) = 4.293% kept
QG2 THR 10 - HN LEU 31 4.167% * 2.7821% (0.42 1.0 1.50 0.61) = 2.782% kept
QG LYS+ 92 - HN LEU 31 4.167% * 1.0862% (0.65 1.0 0.37 0.02) = 1.086% kept
HG12 ILE 48 - HN LEU 31 4.167% * 0.8242% (0.62 1.0 0.30 0.87) = 0.824%
HG13 ILE 79 - HN LEU 31 4.167% * 0.0734% (0.83 1.0 0.02 0.02) = 0.073%
QG LYS+ 99 - HN LEU 31 4.167% * 0.0734% (0.83 1.0 0.02 0.02) = 0.073%
QB ALA 116 - HN LEU 31 4.167% * 0.0678% (0.76 1.0 0.02 0.02) = 0.068%
HG LEU 50 - HN LEU 31 4.167% * 0.0289% (0.33 1.0 0.02 0.02) = 0.029%
HB3 LYS+ 58 - HN LEU 31 4.167% * 0.0252% (0.28 1.0 0.02 0.02) = 0.025%
HB3 LYS+ 21 - HN LEU 31 4.167% * 0.0235% (0.27 1.0 0.02 2.21) = 0.024%
HB3 LEU 31 - HN ARG+ 115 4.167% * 0.0114% (0.13 1.0 0.02 0.02) = 0.011%
QG LYS+ 21 - HN ARG+ 115 4.167% * 0.0108% (0.12 1.0 0.02 0.02) = 0.011%
HG13 ILE 79 - HN ARG+ 115 4.167% * 0.0099% (0.11 1.0 0.02 0.02) = 0.010%
QG LYS+ 99 - HN ARG+ 115 4.167% * 0.0099% (0.11 1.0 0.02 0.02) = 0.010%
QB ALA 116 - HN ARG+ 115 4.167% * 0.0091% (0.10 1.0 0.02 0.02) = 0.009%
QG LYS+ 92 - HN ARG+ 115 4.167% * 0.0078% (0.09 1.0 0.02 0.02) = 0.008%
HG12 ILE 48 - HN ARG+ 115 4.167% * 0.0074% (0.08 1.0 0.02 0.02) = 0.007%
QG2 THR 10 - HN ARG+ 115 4.167% * 0.0050% (0.06 1.0 0.02 0.02) = 0.005%
HG LEU 50 - HN ARG+ 115 4.167% * 0.0039% (0.04 1.0 0.02 0.02) = 0.004%
HB3 LYS+ 58 - HN ARG+ 115 4.167% * 0.0034% (0.04 1.0 0.02 0.02) = 0.003%
HB3 LYS+ 21 - HN ARG+ 115 4.167% * 0.0032% (0.04 1.0 0.02 0.02) = 0.003%
HG LEU 31 - HN ARG+ 115 4.167% * 0.0023% (0.03 1.0 0.02 0.02) = 0.002%
Peak 1428 (2.07, 8.18, 123.80 ppm):
14 chemical-shift based assignments, quality = 0.902, support = 7.29, residual support = 182.6:
O HB2 LEU 31 - HN LEU 31 7.143% * 97.5852% (0.92 10.0 7.43 187.07) = 97.585% kept
HB2 LEU 28 - HN LEU 31 7.143% * 2.0256% (0.19 1.0 2.02 2.93) = 2.026% kept
HB VAL 38 - HN LEU 31 7.143% * 0.0976% (0.92 1.0 0.02 0.02) = 0.098%
HB2 GLN 56 - HN LEU 31 7.143% * 0.0957% (0.90 1.0 0.02 0.02) = 0.096%
HB VAL 43 - HN LEU 31 7.143% * 0.0877% (0.83 1.0 0.02 0.02) = 0.088%
HG3 GLN 56 - HN LEU 31 7.143% * 0.0281% (0.27 1.0 0.02 0.02) = 0.028%
HG3 GLN 49 - HN LEU 31 7.143% * 0.0200% (0.19 1.0 0.02 0.02) = 0.020%
HB VAL 38 - HN ARG+ 115 7.143% * 0.0131% (0.12 1.0 0.02 0.02) = 0.013%
HB2 LEU 31 - HN ARG+ 115 7.143% * 0.0131% (0.12 1.0 0.02 0.02) = 0.013%
HB2 GLN 56 - HN ARG+ 115 7.143% * 0.0129% (0.12 1.0 0.02 0.02) = 0.013%
HB VAL 43 - HN ARG+ 115 7.143% * 0.0118% (0.11 1.0 0.02 0.02) = 0.012%
HG3 GLN 56 - HN ARG+ 115 7.143% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004%
HB2 LEU 28 - HN ARG+ 115 7.143% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003%
HG3 GLN 49 - HN ARG+ 115 7.143% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003%
Peak 1429 (3.97, 8.18, 123.80 ppm):
6 chemical-shift based assignments, quality = 0.613, support = 2.3, residual support = 3.08:
HA LEU 28 - HN LEU 31 16.667% * 66.9222% (0.76 2.65 2.93) = 66.922% kept
QA GLY 87 - HN LEU 31 16.667% * 17.6653% (0.33 1.64 4.99) = 17.665% kept
HA GLU- 36 - HN LEU 31 16.667% * 15.0597% (0.29 1.55 1.56) = 15.060% kept
HA LEU 28 - HN ARG+ 115 16.667% * 0.2978% (0.10 0.09 0.02) = 0.298%
QA GLY 87 - HN ARG+ 115 16.667% * 0.0289% (0.04 0.02 0.02) = 0.029%
HA GLU- 36 - HN ARG+ 115 16.667% * 0.0262% (0.04 0.02 0.02) = 0.026%
Peak 1430 (3.83, 8.18, 123.80 ppm):
12 chemical-shift based assignments, quality = 0.875, support = 6.93, residual support = 176.8:
O HA LEU 31 - HN LEU 31 8.333% * 94.5238% (0.90 10.0 7.28 187.07) = 94.524% kept
HD2 PRO 17 - HN LEU 31 8.333% * 2.9532% (0.39 1.0 1.44 0.02) = 2.953% kept
HA1 GLY 64 - HN LEU 31 8.333% * 1.6727% (0.65 1.0 0.49 0.02) = 1.673% kept
QB SER 103 - HN LEU 31 8.333% * 0.6844% (0.46 1.0 0.28 0.02) = 0.684%
QB SER 113 - HN LEU 31 8.333% * 0.0964% (0.92 1.0 0.02 0.02) = 0.096%
HA2 GLY 108 - HN LEU 31 8.333% * 0.0198% (0.19 1.0 0.02 0.02) = 0.020%
QB SER 113 - HN ARG+ 115 8.333% * 0.0130% (0.12 1.0 0.02 0.02) = 0.013%
HA LEU 31 - HN ARG+ 115 8.333% * 0.0127% (0.12 1.0 0.02 0.02) = 0.013%
HA1 GLY 64 - HN ARG+ 115 8.333% * 0.0092% (0.09 1.0 0.02 0.02) = 0.009%
QB SER 103 - HN ARG+ 115 8.333% * 0.0065% (0.06 1.0 0.02 0.02) = 0.007%
HD2 PRO 17 - HN ARG+ 115 8.333% * 0.0055% (0.05 1.0 0.02 0.02) = 0.006%
HA2 GLY 108 - HN ARG+ 115 8.333% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003%
Peak 1431 (2.49, 8.18, 123.80 ppm):
10 chemical-shift based assignments, quality = 0.381, support = 4.37, residual support = 16.7:
HB3 ASP- 30 - HN LEU 31 10.000% * 97.1111% (0.39 4.50 17.20) = 97.111% kept
QB ASP- 15 - HN LEU 31 10.000% * 0.8768% (0.80 0.02 0.02) = 0.877%
HB3 ASP- 54 - HN LEU 31 10.000% * 0.6367% (0.58 0.02 0.02) = 0.637%
HB3 ASP- 63 - HN LEU 31 10.000% * 0.5110% (0.46 0.02 0.02) = 0.511%
HB3 ASP- 90 - HN LEU 31 10.000% * 0.4706% (0.43 0.02 0.02) = 0.471%
QB ASP- 15 - HN ARG+ 115 10.000% * 0.1180% (0.11 0.02 0.02) = 0.118%
HB3 ASP- 54 - HN ARG+ 115 10.000% * 0.0857% (0.08 0.02 0.02) = 0.086%
HB3 ASP- 63 - HN ARG+ 115 10.000% * 0.0687% (0.06 0.02 0.02) = 0.069%
HB3 ASP- 90 - HN ARG+ 115 10.000% * 0.0633% (0.06 0.02 0.02) = 0.063%
HB3 ASP- 30 - HN ARG+ 115 10.000% * 0.0581% (0.05 0.02 0.02) = 0.058%
Peak 1432 (8.75, 8.18, 123.80 ppm):
4 chemical-shift based assignments, quality = 0.831, support = 9.16, residual support = 84.6:
T HN LYS+ 32 - HN LEU 31 25.000% * 85.5158% (0.86 10.00 10.01 97.34) = 85.516% kept
HN LYS+ 20 - HN LEU 31 25.000% * 14.4230% (0.69 1.00 4.17 9.49) = 14.423% kept
HN LYS+ 32 - HN ARG+ 115 25.000% * 0.0519% (0.12 1.00 0.09 0.02) = 0.052%
HN LYS+ 20 - HN ARG+ 115 25.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.009%
Peak 1433 (0.83, 8.18, 123.80 ppm):
22 chemical-shift based assignments, quality = 0.695, support = 0.895, residual support = 0.217:
QG2 THR 10 - HN LEU 31 4.545% * 26.6775% (0.64 1.50 0.61) = 26.678% kept
QG2 VAL 84 - HN LEU 31 4.545% * 19.5455% (0.80 0.88 0.11) = 19.545% kept
HG LEU 71 - HN LEU 31 4.545% * 15.5068% (0.92 0.61 0.02) = 15.507% kept
QG2 ILE 79 - HN LEU 31 4.545% * 14.5122% (0.83 0.63 0.02) = 14.512% kept
QD1 ILE 9 - HN LEU 31 4.545% * 11.3825% (0.43 0.96 0.14) = 11.382% kept
QG2 ILE 9 - HN LEU 31 4.545% * 4.6861% (0.54 0.31 0.14) = 4.686% kept
QG1 VAL 84 - HN LEU 31 4.545% * 3.6377% (0.50 0.26 0.11) = 3.638% kept
QD2 LEU 61 - HN LEU 31 4.545% * 2.4243% (0.58 0.15 0.02) = 2.424% kept
QD2 LEU 37 - HN LEU 31 4.545% * 0.7250% (0.17 0.16 0.02) = 0.725%
QG2 VAL 39 - HN LEU 31 4.545% * 0.3215% (0.58 0.02 0.02) = 0.322%
QD1 LEU 68 - HN LEU 31 4.545% * 0.1180% (0.21 0.02 0.02) = 0.118%
HG LEU 71 - HN ARG+ 115 4.545% * 0.0688% (0.12 0.02 0.02) = 0.069%
QG2 ILE 79 - HN ARG+ 115 4.545% * 0.0619% (0.11 0.02 0.02) = 0.062%
QG2 VAL 84 - HN ARG+ 115 4.545% * 0.0596% (0.11 0.02 0.02) = 0.060%
QG2 THR 10 - HN ARG+ 115 4.545% * 0.0479% (0.09 0.02 0.02) = 0.048%
QD2 LEU 61 - HN ARG+ 115 4.545% * 0.0433% (0.08 0.02 0.02) = 0.043%
QG2 VAL 39 - HN ARG+ 115 4.545% * 0.0433% (0.08 0.02 0.02) = 0.043%
QG2 ILE 9 - HN ARG+ 115 4.545% * 0.0404% (0.07 0.02 0.02) = 0.040%
QG1 VAL 84 - HN ARG+ 115 4.545% * 0.0375% (0.07 0.02 0.02) = 0.038%
QD1 ILE 9 - HN ARG+ 115 4.545% * 0.0320% (0.06 0.02 0.02) = 0.032%
QD1 LEU 68 - HN ARG+ 115 4.545% * 0.0159% (0.03 0.02 0.02) = 0.016%
QD2 LEU 37 - HN ARG+ 115 4.545% * 0.0125% (0.02 0.02 0.02) = 0.012%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1434 (0.65, 8.18, 123.80 ppm):
10 chemical-shift based assignments, quality = 0.701, support = 5.7, residual support = 135.0:
QD1 LEU 31 - HN LEU 31 10.000% * 72.0713% (0.73 7.36 187.07) = 72.071% kept
QD1 ILE 48 - HN LEU 31 10.000% * 17.6752% (0.86 1.54 0.87) = 17.675% kept
QB ALA 24 - HN LEU 31 10.000% * 5.1398% (0.33 1.18 0.02) = 5.140% kept
QG2 THR 10 - HN LEU 31 10.000% * 4.0382% (0.20 1.50 0.61) = 4.038% kept
QG1 VAL 4 - HN LEU 31 10.000% * 0.9769% (0.62 0.12 0.02) = 0.977%
QD1 ILE 48 - HN ARG+ 115 10.000% * 0.0309% (0.12 0.02 0.02) = 0.031%
QD1 LEU 31 - HN ARG+ 115 10.000% * 0.0263% (0.10 0.02 0.02) = 0.026%
QG1 VAL 4 - HN ARG+ 115 10.000% * 0.0223% (0.08 0.02 0.02) = 0.022%
QB ALA 24 - HN ARG+ 115 10.000% * 0.0118% (0.04 0.02 0.02) = 0.012%
QG2 THR 10 - HN ARG+ 115 10.000% * 0.0072% (0.03 0.02 0.02) = 0.007%
Peak 1435 (1.84, 8.18, 123.80 ppm):
18 chemical-shift based assignments, quality = 0.733, support = 4.67, residual support = 77.9:
HG2 LYS+ 32 - HN LEU 31 5.556% * 46.0227% (0.92 5.47 97.34) = 46.023% kept
QB LYS+ 32 - HN LEU 31 5.556% * 32.7046% (0.62 5.79 97.34) = 32.705% kept
HG LEU 35 - HN LEU 31 5.556% * 8.5183% (0.58 1.61 8.35) = 8.518% kept
HB2 LEU 35 - HN LEU 31 5.556% * 5.2086% (0.58 0.98 8.35) = 5.209% kept
HB3 MET 46 - HN LEU 31 5.556% * 4.7133% (0.39 1.31 3.32) = 4.713% kept
HG3 PRO 17 - HN LEU 31 5.556% * 1.7170% (0.58 0.32 0.02) = 1.717% kept
HB2 LEU 50 - HN LEU 31 5.556% * 0.8188% (0.95 0.09 0.02) = 0.819%
HB VAL 82 - HN LEU 31 5.556% * 0.1129% (0.62 0.02 0.02) = 0.113%
HB2 LYS+ 58 - HN LEU 31 5.556% * 0.0485% (0.27 0.02 0.02) = 0.049%
HB2 LEU 50 - HN ARG+ 115 5.556% * 0.0234% (0.13 0.02 0.02) = 0.023%
HG2 LYS+ 32 - HN ARG+ 115 5.556% * 0.0227% (0.12 0.02 0.02) = 0.023%
HB VAL 82 - HN ARG+ 115 5.556% * 0.0152% (0.08 0.02 0.02) = 0.015%
QB LYS+ 32 - HN ARG+ 115 5.556% * 0.0152% (0.08 0.02 0.02) = 0.015%
HG3 PRO 17 - HN ARG+ 115 5.556% * 0.0142% (0.08 0.02 0.02) = 0.014%
HB2 LEU 35 - HN ARG+ 115 5.556% * 0.0142% (0.08 0.02 0.02) = 0.014%
HG LEU 35 - HN ARG+ 115 5.556% * 0.0142% (0.08 0.02 0.02) = 0.014%
HB3 MET 46 - HN ARG+ 115 5.556% * 0.0097% (0.05 0.02 0.02) = 0.010%
HB2 LYS+ 58 - HN ARG+ 115 5.556% * 0.0065% (0.04 0.02 0.02) = 0.007%
Peak 1436 (0.33, 8.18, 123.80 ppm):
2 chemical-shift based assignments, quality = 0.951, support = 7.74, residual support = 187.0:
QD2 LEU 31 - HN LEU 31 50.000% * 99.9653% (0.95 7.74 187.07) = 99.965% kept
QD2 LEU 31 - HN ARG+ 115 50.000% * 0.0347% (0.13 0.02 0.02) = 0.035%
Peak 1437 (8.18, 8.18, 123.80 ppm):
1 diagonal assignment:
HN LEU 31 - HN LEU 31 (0.76) kept
Peak 1438 (2.93, 8.18, 123.80 ppm):
22 chemical-shift based assignments, quality = 0.616, support = 3.4, residual support = 11.9:
HB2 ASP- 30 - HN LEU 31 4.545% * 51.3171% (0.54 5.24 17.20) = 51.317% kept
HE2 LYS+ 33 - HN LEU 31 4.545% * 28.8816% (0.86 1.86 10.58) = 28.882% kept
HG2 MET 26 - HN LEU 31 4.545% * 10.4447% (0.43 1.35 0.43) = 10.445% kept
HB3 PHE 16 - HN LEU 31 4.545% * 4.5690% (0.65 0.38 0.02) = 4.569% kept
HB2 ASP- 63 - HN LEU 31 4.545% * 3.2884% (0.54 0.34 0.02) = 3.288% kept
HE3 LYS+ 58 - HN LEU 31 4.545% * 0.3101% (0.86 0.02 0.02) = 0.310%
HB2 PHE 51 - HN LEU 31 4.545% * 0.2375% (0.65 0.02 0.02) = 0.238%
HB3 TYR 107 - HN LEU 31 4.545% * 0.2237% (0.62 0.02 0.02) = 0.224%
HB2 ASP- 70 - HN LEU 31 4.545% * 0.1958% (0.54 0.02 0.31) = 0.196%
HB2 ASP- 55 - HN LEU 31 4.545% * 0.1179% (0.33 0.02 0.02) = 0.118%
HD3 ARG+ 74 - HN LEU 31 4.545% * 0.1067% (0.29 0.02 0.02) = 0.107%
HE3 LYS+ 58 - HN ARG+ 115 4.545% * 0.0417% (0.12 0.02 0.02) = 0.042%
HE2 LYS+ 33 - HN ARG+ 115 4.545% * 0.0417% (0.12 0.02 0.02) = 0.042%
HB3 PHE 16 - HN ARG+ 115 4.545% * 0.0320% (0.09 0.02 0.02) = 0.032%
HB2 PHE 51 - HN ARG+ 115 4.545% * 0.0320% (0.09 0.02 0.02) = 0.032%
HB3 TYR 107 - HN ARG+ 115 4.545% * 0.0301% (0.08 0.02 0.02) = 0.030%
HB2 ASP- 70 - HN ARG+ 115 4.545% * 0.0263% (0.07 0.02 0.02) = 0.026%
HB2 ASP- 30 - HN ARG+ 115 4.545% * 0.0263% (0.07 0.02 0.02) = 0.026%
HB2 ASP- 63 - HN ARG+ 115 4.545% * 0.0263% (0.07 0.02 0.02) = 0.026%
HG2 MET 26 - HN ARG+ 115 4.545% * 0.0209% (0.06 0.02 0.02) = 0.021%
HB2 ASP- 55 - HN ARG+ 115 4.545% * 0.0159% (0.04 0.02 0.02) = 0.016%
HD3 ARG+ 74 - HN ARG+ 115 4.545% * 0.0144% (0.04 0.02 0.02) = 0.014%
Peak 1439 (1.10, 8.18, 123.80 ppm):
14 chemical-shift based assignments, quality = 0.896, support = 4.13, residual support = 63.2:
HG3 LYS+ 32 - HN LEU 31 7.143% * 63.1133% (0.95 5.71 97.34) = 63.113% kept
HG3 LYS+ 20 - HN LEU 31 7.143% * 15.4374% (0.80 1.67 9.49) = 15.437% kept
QG2 THR 10 - HN LEU 31 7.143% * 15.3739% (0.88 1.50 0.61) = 15.374% kept
QG2 THR 11 - HN LEU 31 7.143% * 3.3779% (0.88 0.33 0.02) = 3.378% kept
HB3 LYS+ 20 - HN LEU 31 7.143% * 2.4860% (0.24 0.90 9.49) = 2.486% kept
QB ALA 81 - HN LEU 31 7.143% * 0.0492% (0.21 0.02 0.02) = 0.049%
QG2 THR 2 - HN LEU 31 7.143% * 0.0341% (0.15 0.02 0.02) = 0.034%
HG3 LYS+ 32 - HN ARG+ 115 7.143% * 0.0297% (0.13 0.02 0.02) = 0.030%
QG2 THR 10 - HN ARG+ 115 7.143% * 0.0276% (0.12 0.02 0.02) = 0.028%
QG2 THR 11 - HN ARG+ 115 7.143% * 0.0275% (0.12 0.02 0.02) = 0.027%
HG3 LYS+ 20 - HN ARG+ 115 7.143% * 0.0248% (0.11 0.02 0.02) = 0.025%
HB3 LYS+ 20 - HN ARG+ 115 7.143% * 0.0074% (0.03 0.02 0.02) = 0.007%
QB ALA 81 - HN ARG+ 115 7.143% * 0.0066% (0.03 0.02 0.02) = 0.007%
QG2 THR 2 - HN ARG+ 115 7.143% * 0.0046% (0.02 0.02 0.02) = 0.005%
Peak 1440 (7.69, 8.18, 123.80 ppm):
8 chemical-shift based assignments, quality = 0.574, support = 4.59, residual support = 10.0:
T HN LYS+ 33 - HN LEU 31 12.500% * 94.3303% (0.58 10.00 4.81 10.58) = 94.330% kept
HN VAL 73 - HN LEU 31 12.500% * 3.0254% (0.83 1.00 0.45 0.41) = 3.025% kept
HN GLY 72 - HN LEU 31 12.500% * 2.0986% (0.17 1.00 1.54 0.53) = 2.099% kept
HN THR 42 - HN LEU 31 12.500% * 0.5066% (0.21 1.00 0.29 0.02) = 0.507%
HN VAL 73 - HN ARG+ 115 12.500% * 0.0182% (0.11 1.00 0.02 0.02) = 0.018%
HN LYS+ 33 - HN ARG+ 115 12.500% * 0.0127% (0.08 1.00 0.02 0.02) = 0.013%
HN THR 42 - HN ARG+ 115 12.500% * 0.0047% (0.03 1.00 0.02 0.02) = 0.005%
HN GLY 72 - HN ARG+ 115 12.500% * 0.0037% (0.02 1.00 0.02 0.02) = 0.004%
Peak 1441 (4.36, 8.18, 123.80 ppm):
20 chemical-shift based assignments, quality = 0.246, support = 3.94, residual support = 13.1:
O HA ASP- 30 - HN LEU 31 5.000% * 69.5612% (0.21 10.0 4.45 17.20) = 69.561% kept
HA ASN 29 - HN LEU 31 5.000% * 20.3690% (0.33 1.0 3.82 5.30) = 20.369% kept
HA LYS+ 69 - HN LEU 31 5.000% * 3.8421% (0.21 1.0 1.10 0.91) = 3.842% kept
HA LYS+ 66 - HN LEU 31 5.000% * 2.6512% (0.27 1.0 0.61 0.02) = 2.651% kept
HA ALA 65 - HN LEU 31 5.000% * 2.4027% (0.69 1.0 0.21 0.02) = 2.403% kept
HB2 SER 67 - HN LEU 31 5.000% * 0.2956% (0.90 1.0 0.02 0.02) = 0.296%
HA VAL 4 - HN LEU 31 5.000% * 0.2884% (0.88 1.0 0.02 0.02) = 0.288%
HA LYS+ 58 - HN LEU 31 5.000% * 0.1895% (0.58 1.0 0.02 0.02) = 0.190%
HA ARG+ 110 - HN LEU 31 5.000% * 0.1401% (0.43 1.0 0.02 0.02) = 0.140%
HA ASP- 70 - HN LEU 31 5.000% * 0.0547% (0.17 1.0 0.02 0.31) = 0.055%
HB2 SER 67 - HN ARG+ 115 5.000% * 0.0398% (0.12 1.0 0.02 0.02) = 0.040%
HA VAL 4 - HN ARG+ 115 5.000% * 0.0388% (0.12 1.0 0.02 0.02) = 0.039%
HA ALA 65 - HN ARG+ 115 5.000% * 0.0305% (0.09 1.0 0.02 0.02) = 0.031%
HA LYS+ 58 - HN ARG+ 115 5.000% * 0.0255% (0.08 1.0 0.02 0.02) = 0.025%
HA ARG+ 110 - HN ARG+ 115 5.000% * 0.0188% (0.06 1.0 0.02 0.02) = 0.019%
HA ASN 29 - HN ARG+ 115 5.000% * 0.0143% (0.04 1.0 0.02 0.02) = 0.014%
HA LYS+ 66 - HN ARG+ 115 5.000% * 0.0117% (0.04 1.0 0.02 0.02) = 0.012%
HA LYS+ 69 - HN ARG+ 115 5.000% * 0.0094% (0.03 1.0 0.02 0.02) = 0.009%
HA ASP- 30 - HN ARG+ 115 5.000% * 0.0094% (0.03 1.0 0.02 0.02) = 0.009%
HA ASP- 70 - HN ARG+ 115 5.000% * 0.0074% (0.02 1.0 0.02 0.02) = 0.007%
Peak 1442 (5.15, 8.12, 120.47 ppm):
6 chemical-shift based assignments, quality = 0.86, support = 5.3, residual support = 28.8:
O HA LEU 7 - HN GLU- 8 16.667% * 97.5017% (0.87 10.0 5.42 29.54) = 97.502% kept
HA PHE 51 - HN GLU- 8 16.667% * 1.9240% (0.84 1.0 0.41 0.02) = 1.924% kept
HA LEU 7 - HN LEU 71 16.667% * 0.5238% (0.22 1.0 0.43 0.02) = 0.524%
HA PHE 51 - HN LEU 71 16.667% * 0.0236% (0.21 1.0 0.02 0.17) = 0.024%
HA THR 11 - HN GLU- 8 16.667% * 0.0215% (0.19 1.0 0.02 0.02) = 0.022%
HA THR 11 - HN LEU 71 16.667% * 0.0054% (0.05 1.0 0.02 0.02) = 0.005%
Peak 1443 (5.69, 8.12, 120.47 ppm):
2 chemical-shift based assignments, quality = 0.748, support = 1.77, residual support = 2.6:
HA ARG+ 78 - HN GLU- 8 50.000% * 78.6718% (0.89 1.73 3.03) = 78.672% kept
HA ARG+ 78 - HN LEU 71 50.000% * 21.3282% (0.22 1.88 1.04) = 21.328% kept
Peak 1444 (1.37, 8.12, 120.47 ppm):
20 chemical-shift based assignments, quality = 0.664, support = 4.04, residual support = 20.2:
HB3 LEU 7 - HN GLU- 8 5.000% * 66.8806% (0.84 5.25 29.54) = 66.881% kept
HB3 LYS+ 58 - HN GLU- 8 5.000% * 7.8561% (0.72 0.71 0.02) = 7.856% kept
HB3 LYS+ 58 - HN LEU 71 5.000% * 7.5984% (0.18 2.76 2.65) = 7.598% kept
QG2 THR 10 - HN GLU- 8 5.000% * 7.3471% (0.24 2.05 0.81) = 7.347% kept
QG2 THR 10 - HN LEU 71 5.000% * 2.6209% (0.06 2.93 5.44) = 2.621% kept
HG LEU 28 - HN LEU 71 5.000% * 2.4411% (0.23 0.69 0.65) = 2.441% kept
HB2 LYS+ 20 - HN GLU- 8 5.000% * 2.4313% (0.30 0.54 1.58) = 2.431% kept
HB3 LEU 7 - HN LEU 71 5.000% * 1.1912% (0.21 0.37 0.02) = 1.191% kept
QG LYS+ 119 - HN LEU 71 5.000% * 0.5207% (0.13 0.27 0.02) = 0.521%
HG LEU 28 - HN GLU- 8 5.000% * 0.2833% (0.93 0.02 0.02) = 0.283%
QG LYS+ 109 - HN GLU- 8 5.000% * 0.1899% (0.62 0.02 0.02) = 0.190%
HG3 ARG+ 47 - HN GLU- 8 5.000% * 0.1899% (0.62 0.02 0.02) = 0.190%
QG LYS+ 119 - HN GLU- 8 5.000% * 0.1544% (0.51 0.02 0.02) = 0.154%
HB3 LEU 28 - HN GLU- 8 5.000% * 0.0906% (0.30 0.02 0.02) = 0.091%
HB2 ARG+ 74 - HN GLU- 8 5.000% * 0.0514% (0.17 0.02 0.02) = 0.051%
HG3 ARG+ 47 - HN LEU 71 5.000% * 0.0475% (0.16 0.02 7.38) = 0.047%
QG LYS+ 109 - HN LEU 71 5.000% * 0.0475% (0.16 0.02 0.02) = 0.047%
HB2 LYS+ 20 - HN LEU 71 5.000% * 0.0226% (0.07 0.02 0.02) = 0.023%
HB3 LEU 28 - HN LEU 71 5.000% * 0.0226% (0.07 0.02 0.65) = 0.023%
HB2 ARG+ 74 - HN LEU 71 5.000% * 0.0128% (0.04 0.02 0.02) = 0.013%
Peak 1445 (1.86, 8.12, 120.47 ppm):
24 chemical-shift based assignments, quality = 0.675, support = 0.889, residual support = 0.782:
QB GLU- 60 - HN GLU- 8 4.167% * 32.8202% (0.91 1.08 0.76) = 32.820% kept
QB LYS+ 32 - HN GLU- 8 4.167% * 19.7919% (0.70 0.85 0.72) = 19.792% kept
HB2 LYS+ 69 - HN LEU 71 4.167% * 14.4058% (0.22 1.95 2.65) = 14.406% kept
HB2 LYS+ 58 - HN GLU- 8 4.167% * 10.2863% (0.96 0.32 0.02) = 10.286% kept
HG3 PRO 17 - HN GLU- 8 4.167% * 5.6532% (0.74 0.23 0.02) = 5.653% kept
HB VAL 82 - HN GLU- 8 4.167% * 3.1002% (0.70 0.13 0.02) = 3.100% kept
HB2 LYS+ 69 - HN GLU- 8 4.167% * 2.9442% (0.89 0.10 0.02) = 2.944% kept
QB LYS+ 32 - HN LEU 71 4.167% * 2.8558% (0.18 0.49 0.12) = 2.856% kept
HB VAL 82 - HN LEU 71 4.167% * 2.1537% (0.18 0.37 0.02) = 2.154% kept
QB GLU- 60 - HN LEU 71 4.167% * 1.9380% (0.23 0.26 0.02) = 1.938% kept
HB2 LEU 50 - HN GLU- 8 4.167% * 1.7687% (0.19 0.28 0.02) = 1.769% kept
QB GLU- 98 - HN GLU- 8 4.167% * 0.4148% (0.62 0.02 0.02) = 0.415%
HG3 GLU- 3 - HN LEU 71 4.167% * 0.3813% (0.05 0.24 0.02) = 0.381%
HB VAL 39 - HN GLU- 8 4.167% * 0.3121% (0.47 0.02 0.02) = 0.312%
QB GLU- 89 - HN GLU- 8 4.167% * 0.2636% (0.40 0.02 0.02) = 0.264%
QB GLU- 101 - HN GLU- 8 4.167% * 0.1783% (0.27 0.02 0.02) = 0.178%
HB2 LYS+ 58 - HN LEU 71 4.167% * 0.1588% (0.24 0.02 2.65) = 0.159%
HG3 GLU- 3 - HN GLU- 8 4.167% * 0.1269% (0.19 0.02 0.02) = 0.127%
HG3 PRO 17 - HN LEU 71 4.167% * 0.1225% (0.18 0.02 0.02) = 0.122%
QB GLU- 98 - HN LEU 71 4.167% * 0.1037% (0.16 0.02 0.02) = 0.104%
HB VAL 39 - HN LEU 71 4.167% * 0.0780% (0.12 0.02 7.47) = 0.078%
QB GLU- 89 - HN LEU 71 4.167% * 0.0659% (0.10 0.02 0.02) = 0.066%
QB GLU- 101 - HN LEU 71 4.167% * 0.0445% (0.07 0.02 0.02) = 0.045%
HB2 LEU 50 - HN LEU 71 4.167% * 0.0317% (0.05 0.02 0.02) = 0.032%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1446 (0.83, 8.12, 120.47 ppm):
20 chemical-shift based assignments, quality = 0.468, support = 3.21, residual support = 31.8:
HG LEU 71 - HN LEU 71 5.000% * 19.0917% (0.22 7.17 150.38) = 19.092% kept
QG2 ILE 79 - HN GLU- 8 5.000% * 17.5467% (0.77 1.90 6.28) = 17.547% kept
QG2 ILE 9 - HN GLU- 8 5.000% * 16.5755% (0.47 2.95 4.85) = 16.575% kept
QG2 THR 10 - HN GLU- 8 5.000% * 15.7782% (0.64 2.05 0.81) = 15.778% kept
QD1 ILE 9 - HN GLU- 8 5.000% * 13.9129% (0.36 3.21 4.85) = 13.913% kept
QG2 THR 10 - HN LEU 71 5.000% * 5.6284% (0.16 2.93 5.44) = 5.628% kept
HG LEU 71 - HN GLU- 8 5.000% * 3.3256% (0.89 0.31 0.02) = 3.326% kept
QD1 LEU 68 - HN GLU- 8 5.000% * 2.8587% (0.17 1.41 0.02) = 2.859% kept
QD2 LEU 61 - HN GLU- 8 5.000% * 2.0547% (0.66 0.26 0.02) = 2.055% kept
QG2 ILE 79 - HN LEU 71 5.000% * 1.4572% (0.19 0.63 0.27) = 1.457% kept
QD1 LEU 68 - HN LEU 71 5.000% * 1.0006% (0.04 1.98 4.21) = 1.001% kept
QD1 ILE 9 - HN LEU 71 5.000% * 0.2005% (0.09 0.19 0.02) = 0.200%
QG2 VAL 84 - HN GLU- 8 5.000% * 0.1764% (0.74 0.02 0.02) = 0.176%
QG2 VAL 39 - HN GLU- 8 5.000% * 0.1214% (0.51 0.02 0.02) = 0.121%
QG1 VAL 84 - HN GLU- 8 5.000% * 0.1035% (0.43 0.02 0.02) = 0.103%
QG2 VAL 84 - HN LEU 71 5.000% * 0.0441% (0.18 0.02 0.02) = 0.044%
QD2 LEU 61 - HN LEU 71 5.000% * 0.0396% (0.17 0.02 1.15) = 0.040%
QG2 VAL 39 - HN LEU 71 5.000% * 0.0303% (0.13 0.02 7.47) = 0.030%
QG2 ILE 9 - HN LEU 71 5.000% * 0.0281% (0.12 0.02 0.02) = 0.028%
QG1 VAL 84 - HN LEU 71 5.000% * 0.0259% (0.11 0.02 0.02) = 0.026%
Peak 1447 (9.18, 8.12, 120.47 ppm):
2 chemical-shift based assignments, quality = 0.702, support = 3.56, residual support = 5.56:
T HN ILE 79 - HN GLU- 8 50.000% * 87.9299% (0.77 10.00 3.90 6.28) = 87.930% kept
T HN ILE 79 - HN LEU 71 50.000% * 12.0701% (0.19 10.00 1.10 0.27) = 12.070% kept
Peak 1448 (5.02, 8.12, 120.47 ppm):
4 chemical-shift based assignments, quality = 0.249, support = 2.61, residual support = 2.5:
O HA GLU- 8 - HN GLU- 8 25.000% * 98.4200% (0.24 10.0 2.65 2.54) = 98.420% kept
HA PHE 16 - HN GLU- 8 25.000% * 1.4730% (0.81 1.0 0.09 0.02) = 1.473% kept
HA PHE 16 - HN LEU 71 25.000% * 0.0824% (0.20 1.0 0.02 0.81) = 0.082%
HA GLU- 8 - HN LEU 71 25.000% * 0.0246% (0.06 1.0 0.02 0.02) = 0.025%
Peak 1449 (1.71, 8.12, 120.47 ppm):
14 chemical-shift based assignments, quality = 0.507, support = 0.325, residual support = 0.386:
HD2 LYS+ 33 - HN GLU- 8 7.143% * 35.1550% (0.70 0.30 0.02) = 35.155% kept
HB VAL 4 - HN LEU 71 7.143% * 23.1721% (0.24 0.57 0.36) = 23.172% kept
HD2 LYS+ 33 - HN LEU 71 7.143% * 15.2180% (0.18 0.52 1.91) = 15.218% kept
QD LYS+ 109 - HN LEU 71 7.143% * 3.2448% (0.24 0.08 0.02) = 3.245% kept
QD LYS+ 109 - HN GLU- 8 7.143% * 3.2446% (0.96 0.02 0.02) = 3.245% kept
HB VAL 4 - HN GLU- 8 7.143% * 3.2374% (0.96 0.02 0.02) = 3.237% kept
QB LYS+ 92 - HN GLU- 8 7.143% * 3.1803% (0.95 0.02 0.02) = 3.180% kept
QB LYS+ 92 - HN LEU 71 7.143% * 3.0266% (0.24 0.08 0.02) = 3.027% kept
QB LYS+ 119 - HN GLU- 8 7.143% * 2.9098% (0.87 0.02 0.02) = 2.910% kept
QB LYS+ 120 - HN GLU- 8 7.143% * 2.9098% (0.87 0.02 0.02) = 2.910% kept
HG LEU 37 - HN GLU- 8 7.143% * 2.5980% (0.77 0.02 0.02) = 2.598% kept
QB LYS+ 120 - HN LEU 71 7.143% * 0.7272% (0.22 0.02 0.02) = 0.727%
QB LYS+ 119 - HN LEU 71 7.143% * 0.7272% (0.22 0.02 0.02) = 0.727%
HG LEU 37 - HN LEU 71 7.143% * 0.6493% (0.19 0.02 0.02) = 0.649%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1450 (2.07, 8.12, 120.47 ppm):
14 chemical-shift based assignments, quality = 0.67, support = 0.811, residual support = 0.784:
HB2 GLN 56 - HN GLU- 8 7.143% * 31.5573% (0.93 0.79 0.91) = 31.557% kept
HB VAL 43 - HN GLU- 8 7.143% * 24.9835% (0.81 0.72 1.01) = 24.984% kept
HB2 GLN 56 - HN LEU 71 7.143% * 12.8100% (0.23 1.28 0.85) = 12.810% kept
HB2 LEU 31 - HN GLU- 8 7.143% * 12.1767% (0.95 0.30 0.02) = 12.177% kept
HG3 GLN 56 - HN GLU- 8 7.143% * 11.4196% (0.24 1.10 0.91) = 11.420% kept
HG3 GLN 56 - HN LEU 71 7.143% * 3.4207% (0.06 1.32 0.85) = 3.421% kept
HG3 GLN 49 - HN LEU 71 7.143% * 1.7371% (0.05 0.75 0.02) = 1.737% kept
HB VAL 38 - HN GLU- 8 7.143% * 0.8161% (0.95 0.02 0.02) = 0.816%
HB VAL 38 - HN LEU 71 7.143% * 0.2039% (0.24 0.02 1.60) = 0.204%
HB2 LEU 31 - HN LEU 71 7.143% * 0.2039% (0.24 0.02 0.02) = 0.204%
HG3 GLN 49 - HN GLU- 8 7.143% * 0.1854% (0.21 0.02 0.02) = 0.185%
HB VAL 43 - HN LEU 71 7.143% * 0.1738% (0.20 0.02 0.02) = 0.174%
HB2 LEU 28 - HN LEU 71 7.143% * 0.1662% (0.04 0.09 0.65) = 0.166%
HB2 LEU 28 - HN GLU- 8 7.143% * 0.1458% (0.17 0.02 0.02) = 0.146%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1451 (2.32, 8.12, 120.47 ppm):
4 chemical-shift based assignments, quality = 0.441, support = 1.27, residual support = 0.842:
HG2 GLN 56 - HN GLU- 8 25.000% * 54.5238% (0.62 1.19 0.91) = 54.524% kept
HG2 GLU- 60 - HN GLU- 8 25.000% * 27.9772% (0.27 1.42 0.76) = 27.977% kept
HG2 GLN 56 - HN LEU 71 25.000% * 15.8828% (0.16 1.39 0.85) = 15.883% kept
HG2 GLU- 60 - HN LEU 71 25.000% * 1.6163% (0.07 0.33 0.02) = 1.616% kept
Peak 1452 (1.09, 8.12, 120.47 ppm):
10 chemical-shift based assignments, quality = 0.659, support = 1.72, residual support = 1.51:
QG2 THR 10 - HN GLU- 8 10.000% * 46.5755% (0.91 2.05 0.81) = 46.575% kept
QG2 THR 10 - HN LEU 71 10.000% * 16.6144% (0.23 2.93 5.44) = 16.614% kept
HG3 LYS+ 32 - HN GLU- 8 10.000% * 14.7078% (0.81 0.73 0.72) = 14.708% kept
HG3 LYS+ 20 - HN GLU- 8 10.000% * 6.9077% (0.47 0.59 1.58) = 6.908% kept
HG3 LYS+ 32 - HN LEU 71 10.000% * 6.7905% (0.20 1.35 0.12) = 6.791% kept
QG2 THR 11 - HN GLU- 8 10.000% * 4.8899% (0.59 0.34 0.02) = 4.890% kept
QB ALA 81 - HN LEU 71 10.000% * 1.7992% (0.13 0.57 0.02) = 1.799% kept
QG2 THR 11 - HN LEU 71 10.000% * 1.4033% (0.15 0.38 0.02) = 1.403% kept
QB ALA 81 - HN GLU- 8 10.000% * 0.2532% (0.51 0.02 0.02) = 0.253%
HG3 LYS+ 20 - HN LEU 71 10.000% * 0.0585% (0.12 0.02 0.02) = 0.059%
Peak 1453 (8.11, 8.12, 120.47 ppm):
2 diagonal assignments:
HN GLU- 8 - HN GLU- 8 (0.91) kept
HN LEU 71 - HN LEU 71 (0.11) kept
Peak 1454 (3.87, 8.12, 120.47 ppm):
20 chemical-shift based assignments, quality = 0.271, support = 2.23, residual support = 5.65:
HA LEU 68 - HN LEU 71 5.000% * 24.6728% (0.23 3.74 4.21) = 24.673% kept
HB3 SER 67 - HN LEU 71 5.000% * 20.6735% (0.24 3.03 12.56) = 20.673% kept
HB THR 41 - HN LEU 71 5.000% * 14.6835% (0.21 2.48 8.25) = 14.683% kept
HA VAL 39 - HN LEU 71 5.000% * 10.2724% (0.22 1.63 7.47) = 10.272% kept
HA LYS+ 33 - HN GLU- 8 5.000% * 6.7953% (0.47 0.51 0.02) = 6.795% kept
HA1 GLY 108 - HN LEU 71 5.000% * 6.0765% (0.24 0.89 0.23) = 6.077% kept
HB3 SER 45 - HN LEU 71 5.000% * 4.1109% (0.23 0.62 0.02) = 4.111% kept
QB SER 95 - HN LEU 71 5.000% * 3.6562% (0.21 0.62 0.02) = 3.656% kept
HB3 SER 67 - HN GLU- 8 5.000% * 2.7146% (0.96 0.10 0.02) = 2.715% kept
HA LEU 68 - HN GLU- 8 5.000% * 2.0556% (0.93 0.08 0.02) = 2.056% kept
HA VAL 38 - HN LEU 71 5.000% * 1.3648% (0.10 0.49 1.60) = 1.365% kept
HA1 GLY 108 - HN GLU- 8 5.000% * 0.5457% (0.96 0.02 0.02) = 0.546%
HB3 SER 45 - HN GLU- 8 5.000% * 0.5278% (0.93 0.02 0.02) = 0.528%
HA VAL 39 - HN GLU- 8 5.000% * 0.5049% (0.89 0.02 0.02) = 0.505%
QB SER 95 - HN GLU- 8 5.000% * 0.4744% (0.84 0.02 0.02) = 0.474%
HB THR 41 - HN GLU- 8 5.000% * 0.4744% (0.84 0.02 0.02) = 0.474%
HA VAL 38 - HN GLU- 8 5.000% * 0.2248% (0.40 0.02 0.02) = 0.225%
HD2 PRO 17 - HN GLU- 8 5.000% * 0.0844% (0.15 0.02 0.02) = 0.084%
HA LYS+ 33 - HN LEU 71 5.000% * 0.0665% (0.12 0.02 1.91) = 0.067%
HD2 PRO 17 - HN LEU 71 5.000% * 0.0211% (0.04 0.02 0.02) = 0.021%
Peak 1456 (8.90, 8.12, 120.47 ppm):
4 chemical-shift based assignments, quality = 0.413, support = 4.66, residual support = 23.7:
T HN LEU 7 - HN GLU- 8 25.000% * 79.7442% (0.33 10.00 5.48 29.54) = 79.744% kept
HN VAL 43 - HN GLU- 8 25.000% * 17.1715% (0.87 1.00 1.64 1.01) = 17.171% kept
T HN LEU 7 - HN LEU 71 25.000% * 3.0319% (0.08 10.00 0.30 0.02) = 3.032% kept
HN VAL 43 - HN LEU 71 25.000% * 0.0524% (0.22 1.00 0.02 0.02) = 0.052%
Peak 1457 (4.51, 8.44, 121.67 ppm):
22 chemical-shift based assignments, quality = 0.167, support = 2.84, residual support = 11.0:
O HA THR 14 - HN ASP- 15 4.545% * 66.2490% (0.16 10.0 2.81 9.25) = 66.249% kept
HB THR 11 - HN ALA 13 4.545% * 15.7422% (0.23 1.0 3.31 5.43) = 15.742% kept
HA THR 14 - HN ALA 13 4.545% * 11.2248% (0.15 1.0 3.61 35.14) = 11.225% kept
HA THR 41 - HN ALA 13 4.545% * 4.0789% (0.19 1.0 1.02 1.43) = 4.079% kept
HA PRO 23 - HN ASP- 15 4.545% * 1.1267% (0.18 1.0 0.30 0.02) = 1.127% kept
HA ASP- 90 - HN ALA 13 4.545% * 0.3583% (0.10 1.0 0.17 0.02) = 0.358%
HA MET 96 - HN ALA 13 4.545% * 0.3423% (0.19 1.0 0.09 0.02) = 0.342%
HB THR 11 - HN ASP- 15 4.545% * 0.1015% (0.24 1.0 0.02 0.02) = 0.102%
HA ASP- 93 - HN ASP- 15 4.545% * 0.0945% (0.23 1.0 0.02 0.02) = 0.095%
HA ASP- 93 - HN ALA 13 4.545% * 0.0887% (0.21 1.0 0.02 0.02) = 0.089%
HA MET 96 - HN ASP- 15 4.545% * 0.0855% (0.20 1.0 0.02 0.02) = 0.086%
HA THR 41 - HN ASP- 15 4.545% * 0.0855% (0.20 1.0 0.02 0.02) = 0.086%
HA PRO 23 - HN ALA 13 4.545% * 0.0698% (0.17 1.0 0.02 0.02) = 0.070%
HA ASP- 90 - HN ASP- 15 4.545% * 0.0459% (0.11 1.0 0.02 0.02) = 0.046%
HA LYS+ 20 - HN ASP- 15 4.545% * 0.0459% (0.11 1.0 0.02 0.02) = 0.046%
HA LYS+ 20 - HN ALA 13 4.545% * 0.0431% (0.10 1.0 0.02 0.02) = 0.043%
HA SER 45 - HN ASP- 15 4.545% * 0.0421% (0.10 1.0 0.02 0.02) = 0.042%
HA SER 45 - HN ALA 13 4.545% * 0.0395% (0.09 1.0 0.02 0.02) = 0.039%
HA PHE 91 - HN ASP- 15 4.545% * 0.0384% (0.09 1.0 0.02 0.02) = 0.038%
HA PHE 91 - HN ALA 13 4.545% * 0.0361% (0.09 1.0 0.02 0.02) = 0.036%
HA THR 62 - HN ASP- 15 4.545% * 0.0316% (0.08 1.0 0.02 0.02) = 0.032%
HA THR 62 - HN ALA 13 4.545% * 0.0297% (0.07 1.0 0.02 0.02) = 0.030%
Peak 1458 (2.47, 8.44, 121.67 ppm):
8 chemical-shift based assignments, quality = 0.224, support = 3.19, residual support = 9.15:
O QB ASP- 15 - HN ASP- 15 12.500% * 90.1788% (0.23 10.0 3.42 10.14) = 90.179% kept
QB ASP- 15 - HN ALA 13 12.500% * 6.7579% (0.21 1.0 1.60 0.02) = 6.758% kept
HB3 ASP- 90 - HN ASP- 15 12.500% * 1.4952% (0.24 1.0 0.32 0.02) = 1.495% kept
HB3 ASP- 54 - HN ASP- 15 12.500% * 1.0430% (0.24 1.0 0.21 0.02) = 1.043% kept
HB3 ASP- 90 - HN ALA 13 12.500% * 0.3914% (0.22 1.0 0.09 0.02) = 0.391%
HB3 ASP- 54 - HN ALA 13 12.500% * 0.0917% (0.23 1.0 0.02 0.02) = 0.092%
HB3 ASP- 83 - HN ASP- 15 12.500% * 0.0217% (0.05 1.0 0.02 0.02) = 0.022%
HB3 ASP- 83 - HN ALA 13 12.500% * 0.0204% (0.05 1.0 0.02 0.02) = 0.020%
Peak 1459 (8.42, 8.44, 121.67 ppm):
2 diagonal assignments:
HN ALA 13 - HN ALA 13 (0.23) kept
HN ASP- 15 - HN ASP- 15 (0.05) kept
Peak 1460 (7.63, 8.44, 121.67 ppm):
8 chemical-shift based assignments, quality = 0.235, support = 3.61, residual support = 14.4:
T HN PHE 16 - HN ASP- 15 12.500% * 49.3489% (0.24 10.00 5.15 27.06) = 49.349% kept
T HN PHE 16 - HN ALA 13 12.500% * 46.2994% (0.23 10.00 2.19 2.10) = 46.299% kept
HD21 ASN 88 - HN ALA 13 12.500% * 3.0067% (0.20 1.00 1.49 3.46) = 3.007% kept
HD21 ASN 88 - HN ASP- 15 12.500% * 1.3080% (0.21 1.00 0.61 0.13) = 1.308% kept
HN TYR 77 - HN ASP- 15 12.500% * 0.0123% (0.06 1.00 0.02 0.02) = 0.012%
HN TYR 77 - HN ALA 13 12.500% * 0.0116% (0.06 1.00 0.02 0.02) = 0.012%
HN ASP- 75 - HN ASP- 15 12.500% * 0.0067% (0.03 1.00 0.02 0.02) = 0.007%
HN ASP- 75 - HN ALA 13 12.500% * 0.0063% (0.03 1.00 0.02 0.02) = 0.006%
Peak 1461 (1.13, 8.44, 121.67 ppm):
16 chemical-shift based assignments, quality = 0.21, support = 2.6, residual support = 11.5:
QG2 THR 14 - HN ASP- 15 6.250% * 23.7576% (0.24 2.99 9.25) = 23.758% kept
QG2 THR 10 - HN ALA 13 6.250% * 22.9831% (0.20 3.50 5.38) = 22.983% kept
QG2 THR 14 - HN ALA 13 6.250% * 21.9806% (0.22 2.94 35.14) = 21.981% kept
QG2 THR 11 - HN ALA 13 6.250% * 6.5830% (0.05 4.37 5.43) = 6.583% kept
QG2 THR 10 - HN ASP- 15 6.250% * 6.1930% (0.21 0.88 0.02) = 6.193% kept
HG3 ARG+ 78 - HN ASP- 15 6.250% * 5.9386% (0.24 0.73 0.02) = 5.939% kept
HG3 ARG+ 78 - HN ALA 13 6.250% * 4.3066% (0.23 0.57 0.02) = 4.307% kept
QG2 THR 2 - HN ALA 13 6.250% * 2.9173% (0.22 0.40 0.02) = 2.917% kept
HB3 LEU 68 - HN ASP- 15 6.250% * 2.3374% (0.24 0.29 0.02) = 2.337% kept
QG2 THR 2 - HN ASP- 15 6.250% * 2.3363% (0.24 0.30 0.02) = 2.336% kept
HG3 LYS+ 20 - HN ALA 13 6.250% * 0.1638% (0.06 0.08 0.02) = 0.164%
HB3 LEU 68 - HN ALA 13 6.250% * 0.1523% (0.23 0.02 0.02) = 0.152%
HB3 LYS+ 20 - HN ASP- 15 6.250% * 0.1408% (0.21 0.02 0.02) = 0.141%
HB3 LYS+ 20 - HN ALA 13 6.250% * 0.1321% (0.20 0.02 0.02) = 0.132%
HG3 LYS+ 20 - HN ASP- 15 6.250% * 0.0451% (0.07 0.02 0.02) = 0.045%
QG2 THR 11 - HN ASP- 15 6.250% * 0.0321% (0.05 0.02 0.02) = 0.032%
Peak 1463 (4.80, 8.44, 121.67 ppm):
4 chemical-shift based assignments, quality = 0.104, support = 3.01, residual support = 13.8:
O HA ASN 12 - HN ALA 13 25.000% * 66.3934% (0.04 10.0 3.86 20.56) = 66.393% kept
HA GLN 49 - HN ALA 13 25.000% * 28.7547% (0.23 1.0 1.52 0.68) = 28.755% kept
HA GLN 49 - HN ASP- 15 25.000% * 4.7811% (0.24 1.0 0.24 0.02) = 4.781% kept
HA ASN 12 - HN ASP- 15 25.000% * 0.0708% (0.04 1.0 0.02 0.02) = 0.071%
Peak 1464 (7.31, 8.44, 121.67 ppm):
8 chemical-shift based assignments, quality = 0.208, support = 4.62, residual support = 23.3:
HN THR 14 - HN ALA 13 12.500% * 57.2940% (0.22 5.98 35.14) = 57.294% kept
HN THR 14 - HN ASP- 15 12.500% * 29.4608% (0.24 2.88 9.25) = 29.461% kept
HE1 HIS 80 - HN ALA 13 12.500% * 8.4032% (0.05 3.86 4.14) = 8.403% kept
HN THR 41 - HN ALA 13 12.500% * 3.0991% (0.11 0.65 1.43) = 3.099% kept
HN VAL 38 - HN ALA 13 12.500% * 1.1429% (0.05 0.52 0.27) = 1.143% kept
HE1 HIS 80 - HN ASP- 15 12.500% * 0.4521% (0.05 0.19 0.02) = 0.452%
HN THR 41 - HN ASP- 15 12.500% * 0.1015% (0.12 0.02 0.02) = 0.101%
HN VAL 38 - HN ASP- 15 12.500% * 0.0464% (0.05 0.02 0.02) = 0.046%
Peak 1465 (4.17, 8.44, 121.67 ppm):
18 chemical-shift based assignments, quality = 0.205, support = 3.21, residual support = 20.9:
HB THR 14 - HN ASP- 15 5.556% * 47.6772% (0.22 3.30 9.25) = 47.677% kept
HB THR 14 - HN ALA 13 5.556% * 47.0208% (0.21 3.47 35.14) = 47.021% kept
HA LEU 37 - HN ALA 13 5.556% * 1.1377% (0.22 0.08 0.02) = 1.138% kept
HA THR 2 - HN ASP- 15 5.556% * 1.0876% (0.08 0.22 0.02) = 1.088% kept
HA GLU- 89 - HN ASP- 15 5.556% * 0.3049% (0.23 0.02 0.02) = 0.305%
HA LEU 37 - HN ASP- 15 5.556% * 0.3049% (0.23 0.02 0.02) = 0.305%
HA GLU- 89 - HN ALA 13 5.556% * 0.2860% (0.22 0.02 0.02) = 0.286%
HA LYS+ 118 - HN ASP- 15 5.556% * 0.2796% (0.21 0.02 0.02) = 0.280%
HA LYS+ 118 - HN ALA 13 5.556% * 0.2623% (0.20 0.02 0.02) = 0.262%
HA GLU- 98 - HN ASP- 15 5.556% * 0.2581% (0.20 0.02 0.02) = 0.258%
HA GLU- 98 - HN ALA 13 5.556% * 0.2421% (0.18 0.02 0.02) = 0.242%
HA VAL 84 - HN ASP- 15 5.556% * 0.2340% (0.18 0.02 0.02) = 0.234%
HA VAL 84 - HN ALA 13 5.556% * 0.2196% (0.17 0.02 0.02) = 0.220%
HA THR 85 - HN ASP- 15 5.556% * 0.1955% (0.15 0.02 0.02) = 0.195%
HA THR 85 - HN ALA 13 5.556% * 0.1834% (0.14 0.02 0.02) = 0.183%
HA1 GLY 76 - HN ASP- 15 5.556% * 0.1099% (0.08 0.02 0.02) = 0.110%
HA1 GLY 76 - HN ALA 13 5.556% * 0.1031% (0.08 0.02 0.02) = 0.103%
HA THR 2 - HN ALA 13 5.556% * 0.0933% (0.07 0.02 0.02) = 0.093%
Peak 1466 (5.02, 8.44, 121.67 ppm):
4 chemical-shift based assignments, quality = 0.135, support = 2.35, residual support = 20.7:
HA PHE 16 - HN ASP- 15 25.000% * 74.7626% (0.14 2.83 27.06) = 74.763% kept
HA PHE 16 - HN ALA 13 25.000% * 24.3561% (0.13 0.98 2.10) = 24.356% kept
HA GLU- 8 - HN ASP- 15 25.000% * 0.4547% (0.12 0.02 0.02) = 0.455%
HA GLU- 8 - HN ALA 13 25.000% * 0.4266% (0.11 0.02 0.02) = 0.427%
Peak 1467 (2.45, 8.08, 120.25 ppm):
10 chemical-shift based assignments, quality = 0.345, support = 3.35, residual support = 22.7:
O HB3 ASP- 54 - HN ASP- 54 10.000% * 81.1857% (0.29 10.0 3.80 27.51) = 81.186% kept
HB3 ASP- 83 - HN ASP- 54 10.000% * 15.5295% (0.65 1.0 1.70 2.34) = 15.530% kept
HB3 ASP- 90 - HN ASP- 54 10.000% * 1.8820% (0.40 1.0 0.34 0.02) = 1.882% kept
HB3 ASP- 54 - HN LEU 71 10.000% * 0.8420% (0.15 1.0 0.41 4.80) = 0.842%
HB3 ASP- 83 - HN LEU 71 10.000% * 0.3862% (0.33 1.0 0.08 0.02) = 0.386%
HB3 ASP- 90 - HN LEU 71 10.000% * 0.0564% (0.20 1.0 0.02 0.02) = 0.056%
QB ASP- 15 - HN ASP- 54 10.000% * 0.0440% (0.16 1.0 0.02 0.02) = 0.044%
HG3 MET 26 - HN ASP- 54 10.000% * 0.0346% (0.12 1.0 0.02 0.02) = 0.035%
QB ASP- 15 - HN LEU 71 10.000% * 0.0222% (0.08 1.0 0.02 0.02) = 0.022%
HG3 MET 26 - HN LEU 71 10.000% * 0.0174% (0.06 1.0 0.02 0.02) = 0.017%
Peak 1468 (2.86, 8.08, 120.25 ppm):
4 chemical-shift based assignments, quality = 0.568, support = 0.703, residual support = 2.18:
HB2 ASP- 83 - HN ASP- 54 25.000% * 93.0648% (0.59 0.75 2.34) = 93.065% kept
HB2 ASP- 83 - HN LEU 71 25.000% * 5.2576% (0.30 0.08 0.02) = 5.258% kept
HB3 TYR 100 - HN ASP- 54 25.000% * 1.1151% (0.27 0.02 0.02) = 1.115% kept
HB3 TYR 100 - HN LEU 71 25.000% * 0.5624% (0.13 0.02 0.02) = 0.562%
Peak 1469 (4.02, 8.08, 120.25 ppm):
8 chemical-shift based assignments, quality = 0.34, support = 4.11, residual support = 20.4:
O HA1 GLY 53 - HN ASP- 54 12.500% * 98.1223% (0.34 10.0 4.18 20.75) = 98.122% kept
HA1 GLY 53 - HN LEU 71 12.500% * 1.3386% (0.17 1.0 0.54 1.57) = 1.339% kept
HA VAL 114 - HN ASP- 54 12.500% * 0.1998% (0.70 1.0 0.02 0.02) = 0.200%
HA VAL 114 - HN LEU 71 12.500% * 0.1008% (0.35 1.0 0.02 0.02) = 0.101%
HA VAL 97 - HN ASP- 54 12.500% * 0.0829% (0.29 1.0 0.02 0.02) = 0.083%
HD2 PRO 23 - HN ASP- 54 12.500% * 0.0757% (0.27 1.0 0.02 0.02) = 0.076%
HA VAL 97 - HN LEU 71 12.500% * 0.0418% (0.15 1.0 0.02 0.02) = 0.042%
HD2 PRO 23 - HN LEU 71 12.500% * 0.0382% (0.13 1.0 0.02 0.02) = 0.038%
Peak 1471 (2.10, 8.08, 120.25 ppm):
8 chemical-shift based assignments, quality = 0.571, support = 1.34, residual support = 0.771:
HB2 LEU 28 - HN ASP- 54 12.500% * 40.9109% (0.67 1.36 0.62) = 40.911% kept
HG3 GLN 56 - HN ASP- 54 12.500% * 38.5774% (0.61 1.40 0.91) = 38.577% kept
HG3 GLN 56 - HN LEU 71 12.500% * 18.3906% (0.31 1.32 0.85) = 18.391% kept
HB2 LEU 28 - HN LEU 71 12.500% * 1.3876% (0.34 0.09 0.65) = 1.388% kept
HB2 LYS+ 34 - HN ASP- 54 12.500% * 0.3103% (0.34 0.02 0.02) = 0.310%
HB VAL 43 - HN ASP- 54 12.500% * 0.1773% (0.20 0.02 0.02) = 0.177%
HB2 LYS+ 34 - HN LEU 71 12.500% * 0.1565% (0.17 0.02 0.02) = 0.157%
HB VAL 43 - HN LEU 71 12.500% * 0.0894% (0.10 0.02 0.02) = 0.089%
Peak 1473 (8.29, 8.08, 120.25 ppm):
10 chemical-shift based assignments, quality = 0.488, support = 4.81, residual support = 9.6:
T HN ASP- 55 - HN ASP- 54 10.000% * 64.0773% (0.59 10.00 6.57 14.55) = 64.077% kept
T HN ASP- 55 - HN LEU 71 10.000% * 30.5209% (0.30 10.00 1.89 0.89) = 30.521% kept
HN SER 103 - HN ASP- 54 10.000% * 2.8628% (0.65 1.00 0.81 0.11) = 2.863% kept
HN VAL 39 - HN LEU 71 10.000% * 0.8794% (0.07 1.00 2.30 7.47) = 0.879%
HN LEU 28 - HN ASP- 54 10.000% * 0.8309% (0.11 1.00 1.40 0.62) = 0.831%
HN SER 103 - HN LEU 71 10.000% * 0.5123% (0.33 1.00 0.29 0.02) = 0.512%
HN MET 102 - HN ASP- 54 10.000% * 0.2643% (0.57 1.00 0.09 0.02) = 0.264%
HN MET 102 - HN LEU 71 10.000% * 0.0310% (0.29 1.00 0.02 0.02) = 0.031%
HN VAL 39 - HN ASP- 54 10.000% * 0.0152% (0.14 1.00 0.02 0.02) = 0.015%
HN LEU 28 - HN LEU 71 10.000% * 0.0060% (0.05 1.00 0.02 0.65) = 0.006%
Peak 1474 (8.18, 8.21, 110.69 ppm):
1 diagonal assignment:
HN GLY 86 - HN GLY 86 (0.12) kept
Peak 1481 (8.19, 8.18, 122.38 ppm):
2 diagonal assignments:
HN LYS+ 99 - HN LYS+ 99 (0.65) kept
HN MET 96 - HN MET 96 (0.58) kept
Peak 1482 (4.18, 8.18, 122.38 ppm):
24 chemical-shift based assignments, quality = 0.355, support = 1.71, residual support = 2.63:
O HA GLU- 98 - HN LYS+ 99 4.167% * 72.5318% (0.45 10.0 1.46 2.47) = 72.532% kept
O HA LYS+ 99 - HN LYS+ 99 4.167% * 25.4986% (0.12 10.0 2.54 3.28) = 25.499% kept
HA THR 85 - HN LYS+ 99 4.167% * 0.1634% (0.74 1.0 0.02 0.02) = 0.163%
HA LEU 37 - HN LYS+ 99 4.167% * 0.1368% (0.62 1.0 0.02 0.02) = 0.137%
HA GLU- 89 - HN LYS+ 99 4.167% * 0.1368% (0.62 1.0 0.02 0.02) = 0.137%
HA THR 85 - HN MET 96 4.167% * 0.1331% (0.60 1.0 0.02 0.02) = 0.133%
HB THR 14 - HN LYS+ 99 4.167% * 0.1219% (0.55 1.0 0.02 0.02) = 0.122%
HA1 GLY 76 - HN LYS+ 99 4.167% * 0.1143% (0.52 1.0 0.02 0.02) = 0.114%
HA LYS+ 118 - HN LYS+ 99 4.167% * 0.1143% (0.52 1.0 0.02 0.02) = 0.114%
HA LEU 37 - HN MET 96 4.167% * 0.1114% (0.50 1.0 0.02 0.02) = 0.111%
HA GLU- 89 - HN MET 96 4.167% * 0.1114% (0.50 1.0 0.02 0.02) = 0.111%
HA THR 2 - HN LYS+ 99 4.167% * 0.1067% (0.48 1.0 0.02 0.02) = 0.107%
HB THR 14 - HN MET 96 4.167% * 0.0993% (0.45 1.0 0.02 0.02) = 0.099%
HA1 GLY 76 - HN MET 96 4.167% * 0.0931% (0.42 1.0 0.02 0.02) = 0.093%
HA LYS+ 118 - HN MET 96 4.167% * 0.0931% (0.42 1.0 0.02 0.02) = 0.093%
HA THR 2 - HN MET 96 4.167% * 0.0869% (0.39 1.0 0.02 0.02) = 0.087%
HA VAL 84 - HN LYS+ 99 4.167% * 0.0845% (0.38 1.0 0.02 0.02) = 0.084%
HA GLU- 98 - HN MET 96 4.167% * 0.0807% (0.37 1.0 0.02 0.02) = 0.081%
HA VAL 84 - HN MET 96 4.167% * 0.0688% (0.31 1.0 0.02 0.02) = 0.069%
HB THR 2 - HN LYS+ 99 4.167% * 0.0255% (0.12 1.0 0.02 0.02) = 0.025%
HA LYS+ 92 - HN LYS+ 99 4.167% * 0.0255% (0.12 1.0 0.02 0.02) = 0.025%
HB THR 2 - HN MET 96 4.167% * 0.0208% (0.09 1.0 0.02 0.02) = 0.021%
HA LYS+ 92 - HN MET 96 4.167% * 0.0208% (0.09 1.0 0.02 0.02) = 0.021%
HA LYS+ 99 - HN MET 96 4.167% * 0.0208% (0.09 1.0 0.02 0.02) = 0.021%
Peak 1483 (1.65, 8.18, 122.38 ppm):
26 chemical-shift based assignments, quality = 0.454, support = 1.35, residual support = 1.92:
QD LYS+ 99 - HN LYS+ 99 3.846% * 55.1966% (0.52 2.26 3.28) = 55.197% kept
HD3 LYS+ 33 - HN LYS+ 99 3.846% * 8.7008% (0.32 0.58 1.26) = 8.701% kept
HG2 LYS+ 34 - HN LYS+ 99 3.846% * 5.8615% (0.52 0.24 0.02) = 5.862% kept
HD3 LYS+ 34 - HN LYS+ 99 3.846% * 5.0845% (0.45 0.24 0.02) = 5.084% kept
HG LEU 7 - HN LYS+ 99 3.846% * 4.5534% (0.68 0.14 0.02) = 4.553% kept
HD3 LYS+ 33 - HN MET 96 3.846% * 4.1829% (0.26 0.34 0.02) = 4.183% kept
HB2 LEU 7 - HN LYS+ 99 3.846% * 3.7276% (0.81 0.10 0.02) = 3.728% kept
HG2 LYS+ 34 - HN MET 96 3.846% * 2.1376% (0.42 0.11 0.02) = 2.138% kept
HD3 LYS+ 34 - HN MET 96 3.846% * 1.8542% (0.37 0.11 0.02) = 1.854% kept
QD LYS+ 119 - HN LYS+ 99 3.846% * 0.7992% (0.85 0.02 0.02) = 0.799%
QD LYS+ 120 - HN LYS+ 99 3.846% * 0.7627% (0.81 0.02 0.02) = 0.763%
QD LYS+ 92 - HN LYS+ 99 3.846% * 0.7443% (0.79 0.02 0.02) = 0.744%
QD LYS+ 119 - HN MET 96 3.846% * 0.6508% (0.69 0.02 0.02) = 0.651%
HB2 ARG+ 47 - HN LYS+ 99 3.846% * 0.6456% (0.68 0.02 0.02) = 0.646%
HB2 LEU 7 - HN MET 96 3.846% * 0.6211% (0.66 0.02 0.02) = 0.621%
QD LYS+ 120 - HN MET 96 3.846% * 0.6211% (0.66 0.02 0.02) = 0.621%
QD LYS+ 92 - HN MET 96 3.846% * 0.6061% (0.64 0.02 0.02) = 0.606%
QB LYS+ 118 - HN LYS+ 99 3.846% * 0.5855% (0.62 0.02 0.02) = 0.585%
HG LEU 7 - HN MET 96 3.846% * 0.5258% (0.56 0.02 0.02) = 0.526%
HB2 ARG+ 47 - HN MET 96 3.846% * 0.5258% (0.56 0.02 0.02) = 0.526%
QB LYS+ 118 - HN MET 96 3.846% * 0.4768% (0.50 0.02 0.02) = 0.477%
QD LYS+ 99 - HN MET 96 3.846% * 0.3982% (0.42 0.02 0.02) = 0.398%
HB VAL 73 - HN LYS+ 99 3.846% * 0.2750% (0.29 0.02 0.02) = 0.275%
HB VAL 73 - HN MET 96 3.846% * 0.2240% (0.24 0.02 0.02) = 0.224%
HB3 LYS+ 58 - HN LYS+ 99 3.846% * 0.1316% (0.14 0.02 0.02) = 0.132%
HB3 LYS+ 58 - HN MET 96 3.846% * 0.1072% (0.11 0.02 0.02) = 0.107%
Peak 1484 (4.77, 8.18, 122.38 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1485 (1.95, 8.18, 122.38 ppm):
12 chemical-shift based assignments, quality = 0.518, support = 0.141, residual support = 0.375:
HB2 LYS+ 33 - HN LYS+ 99 8.333% * 28.6045% (0.35 0.27 1.26) = 28.604% kept
HB2 LEU 71 - HN MET 96 8.333% * 25.1996% (0.50 0.16 0.02) = 25.200% kept
HB2 MET 46 - HN LYS+ 99 8.333% * 20.6869% (0.79 0.09 0.02) = 20.687% kept
HB2 MET 46 - HN MET 96 8.333% * 3.9087% (0.64 0.02 0.02) = 3.909% kept
HB2 LEU 71 - HN LYS+ 99 8.333% * 3.7757% (0.62 0.02 0.02) = 3.776% kept
HB3 GLU- 36 - HN LYS+ 99 8.333% * 3.3637% (0.55 0.02 0.02) = 3.364% kept
HG3 PRO 23 - HN LYS+ 99 8.333% * 3.3637% (0.55 0.02 0.02) = 3.364% kept
HG3 PRO 23 - HN MET 96 8.333% * 2.7391% (0.45 0.02 0.02) = 2.739% kept
HB3 GLU- 36 - HN MET 96 8.333% * 2.7391% (0.45 0.02 0.02) = 2.739% kept
HB3 GLU- 19 - HN LYS+ 99 8.333% * 2.1376% (0.35 0.02 0.02) = 2.138% kept
HB3 GLU- 19 - HN MET 96 8.333% * 1.7407% (0.29 0.02 0.02) = 1.741% kept
HB2 LYS+ 33 - HN MET 96 8.333% * 1.7407% (0.29 0.02 0.02) = 1.741% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1487 (1.29, 8.18, 122.38 ppm):
22 chemical-shift based assignments, quality = 0.555, support = 2.3, residual support = 2.69:
QG LYS+ 99 - HN LYS+ 99 4.545% * 81.9246% (0.59 2.79 3.28) = 81.925% kept
QG LYS+ 21 - HN LYS+ 99 4.545% * 6.2266% (0.85 0.15 0.02) = 6.227% kept
HG12 ILE 48 - HN LYS+ 99 4.545% * 3.0798% (0.71 0.09 0.02) = 3.080% kept
HB3 LEU 31 - HN LYS+ 99 4.545% * 0.8256% (0.82 0.02 0.02) = 0.826%
QG LYS+ 92 - HN LYS+ 99 4.545% * 0.7421% (0.74 0.02 0.02) = 0.742%
QG LYS+ 21 - HN MET 96 4.545% * 0.6967% (0.69 0.02 0.02) = 0.697%
HB3 LEU 31 - HN MET 96 4.545% * 0.6723% (0.67 0.02 0.02) = 0.672%
QG LYS+ 92 - HN MET 96 4.545% * 0.6043% (0.60 0.02 0.02) = 0.604%
HG13 ILE 79 - HN LYS+ 99 4.545% * 0.5877% (0.59 0.02 0.02) = 0.588%
HG12 ILE 48 - HN MET 96 4.545% * 0.5819% (0.58 0.02 0.02) = 0.582%
QB ALA 116 - HN LYS+ 99 4.545% * 0.5189% (0.52 0.02 0.02) = 0.519%
HG13 ILE 79 - HN MET 96 4.545% * 0.4786% (0.48 0.02 0.02) = 0.479%
QG LYS+ 99 - HN MET 96 4.545% * 0.4786% (0.48 0.02 0.02) = 0.479%
QB ALA 116 - HN MET 96 4.545% * 0.4226% (0.42 0.02 0.02) = 0.423%
HB3 LYS+ 21 - HN LYS+ 99 4.545% * 0.3836% (0.38 0.02 0.02) = 0.384%
QG2 THR 10 - HN LYS+ 99 4.545% * 0.3637% (0.36 0.02 0.02) = 0.364%
HB3 LYS+ 21 - HN MET 96 4.545% * 0.3123% (0.31 0.02 0.02) = 0.312%
QG2 THR 10 - HN MET 96 4.545% * 0.2962% (0.30 0.02 0.02) = 0.296%
HB3 LYS+ 58 - HN LYS+ 99 4.545% * 0.2738% (0.27 0.02 0.02) = 0.274%
HB3 LYS+ 58 - HN MET 96 4.545% * 0.2229% (0.22 0.02 0.02) = 0.223%
HG LEU 50 - HN LYS+ 99 4.545% * 0.1693% (0.17 0.02 0.02) = 0.169%
HG LEU 50 - HN MET 96 4.545% * 0.1379% (0.14 0.02 0.02) = 0.138%
Peak 1488 (4.30, 8.18, 122.38 ppm):
16 chemical-shift based assignments, quality = 0.358, support = 1.95, residual support = 4.64:
O HA SER 95 - HN MET 96 6.250% * 90.7039% (0.34 10.0 2.12 5.12) = 90.704% kept
HB2 SER 27 - HN LYS+ 99 6.250% * 3.5525% (0.76 1.0 0.35 0.02) = 3.552% kept
HA LYS+ 109 - HN MET 96 6.250% * 2.4938% (0.45 1.0 0.41 0.02) = 2.494% kept
HB2 SER 27 - HN MET 96 6.250% * 2.0017% (0.62 1.0 0.24 0.02) = 2.002% kept
HA VAL 82 - HN LYS+ 99 6.250% * 0.2112% (0.79 1.0 0.02 0.02) = 0.211%
HA VAL 82 - HN MET 96 6.250% * 0.1720% (0.64 1.0 0.02 0.02) = 0.172%
HA LYS+ 109 - HN LYS+ 99 6.250% * 0.1480% (0.55 1.0 0.02 0.02) = 0.148%
HA ASP- 55 - HN LYS+ 99 6.250% * 0.1204% (0.45 1.0 0.02 0.02) = 0.120%
HA SER 95 - HN LYS+ 99 6.250% * 0.1114% (0.42 1.0 0.02 0.02) = 0.111%
HA THR 111 - HN LYS+ 99 6.250% * 0.1026% (0.38 1.0 0.02 0.02) = 0.103%
HA ASP- 55 - HN MET 96 6.250% * 0.0980% (0.37 1.0 0.02 0.02) = 0.098%
HA THR 111 - HN MET 96 6.250% * 0.0835% (0.31 1.0 0.02 0.02) = 0.084%
HA ASP- 75 - HN LYS+ 99 6.250% * 0.0706% (0.26 1.0 0.02 0.02) = 0.071%
HA ASP- 75 - HN MET 96 6.250% * 0.0575% (0.21 1.0 0.02 0.02) = 0.058%
HB THR 62 - HN LYS+ 99 6.250% * 0.0401% (0.15 1.0 0.02 0.02) = 0.040%
HB THR 62 - HN MET 96 6.250% * 0.0326% (0.12 1.0 0.02 0.02) = 0.033%
Peak 1490 (2.17, 8.18, 122.38 ppm):
20 chemical-shift based assignments, quality = 0.646, support = 1.69, residual support = 1.6:
QG GLU- 98 - HN LYS+ 99 5.000% * 63.5350% (0.76 2.39 2.47) = 63.535% kept
HB2 MET 26 - HN LYS+ 99 5.000% * 12.5842% (0.52 0.70 0.24) = 12.584% kept
HB2 MET 26 - HN MET 96 5.000% * 9.9118% (0.42 0.68 0.02) = 9.912% kept
QG GLU- 98 - HN MET 96 5.000% * 6.0467% (0.62 0.28 0.02) = 6.047% kept
HB ILE 48 - HN LYS+ 99 5.000% * 2.1340% (0.71 0.09 0.02) = 2.134% kept
HB2 GLU- 36 - HN LYS+ 99 5.000% * 0.5811% (0.84 0.02 0.02) = 0.581%
QG GLU- 101 - HN LYS+ 99 5.000% * 0.4951% (0.71 0.02 0.02) = 0.495%
HB2 GLU- 36 - HN MET 96 5.000% * 0.4732% (0.68 0.02 0.02) = 0.473%
HB2 LEU 68 - HN LYS+ 99 5.000% * 0.4305% (0.62 0.02 0.02) = 0.430%
HG3 GLU- 19 - HN LYS+ 99 5.000% * 0.4305% (0.62 0.02 0.02) = 0.430%
QG GLU- 101 - HN MET 96 5.000% * 0.4032% (0.58 0.02 0.02) = 0.403%
HB ILE 48 - HN MET 96 5.000% * 0.4032% (0.58 0.02 0.02) = 0.403%
HG LEU 68 - HN LYS+ 99 5.000% * 0.3595% (0.52 0.02 0.02) = 0.360%
QG GLU- 89 - HN LYS+ 99 5.000% * 0.3595% (0.52 0.02 0.02) = 0.360%
HG3 GLU- 19 - HN MET 96 5.000% * 0.3505% (0.50 0.02 0.02) = 0.351%
HB2 LEU 68 - HN MET 96 5.000% * 0.3505% (0.50 0.02 0.02) = 0.351%
HG2 GLU- 3 - HN LYS+ 99 5.000% * 0.3119% (0.45 0.02 0.02) = 0.312%
HG LEU 68 - HN MET 96 5.000% * 0.2928% (0.42 0.02 0.02) = 0.293%
QG GLU- 89 - HN MET 96 5.000% * 0.2928% (0.42 0.02 0.02) = 0.293%
HG2 GLU- 3 - HN MET 96 5.000% * 0.2540% (0.37 0.02 0.02) = 0.254%
Peak 1491 (2.54, 8.18, 122.38 ppm):
6 chemical-shift based assignments, quality = 0.334, support = 0.972, residual support = 1.21:
O QB MET 96 - HN MET 96 16.667% * 96.9554% (0.34 10.0 1.00 1.25) = 96.955% kept
QB MET 96 - HN LYS+ 99 16.667% * 1.5301% (0.42 1.0 0.13 0.02) = 1.530% kept
HB2 ASP- 90 - HN LYS+ 99 16.667% * 0.4795% (0.84 1.0 0.02 0.02) = 0.480%
HB2 ASP- 90 - HN MET 96 16.667% * 0.3905% (0.68 1.0 0.02 0.02) = 0.390%
HB3 ASP- 44 - HN LYS+ 99 16.667% * 0.3552% (0.62 1.0 0.02 0.02) = 0.355%
HB3 ASP- 44 - HN MET 96 16.667% * 0.2893% (0.50 1.0 0.02 0.02) = 0.289%
Peak 1492 (4.79, 8.17, 122.08 ppm):
3 chemical-shift based assignments, quality = 0.227, support = 0.0534, residual support = 0.02:
HA GLN 49 - HN MET 96 33.333% * 52.4703% (0.38 0.02 0.02) = 52.470% kept
HA GLN 49 - HN TYR 107 33.333% * 37.1599% (0.05 0.11 0.02) = 37.160% kept
HA GLN 49 - HN LYS+ 99 33.333% * 10.3698% (0.08 0.02 0.02) = 10.370% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1493 (8.16, 8.17, 122.08 ppm):
3 diagonal assignments:
HN MET 96 - HN MET 96 (0.35) kept
HN TYR 107 - HN TYR 107 (0.10) kept
HN LYS+ 99 - HN LYS+ 99 (0.08) kept
Peak 1494 (2.95, 8.17, 122.08 ppm):
24 chemical-shift based assignments, quality = 0.241, support = 2.09, residual support = 41.0:
O HB3 TYR 107 - HN TYR 107 4.167% * 68.9316% (0.10 10.0 2.79 59.48) = 68.932% kept
HG2 MET 26 - HN MET 96 4.167% * 16.8217% (0.76 1.0 0.65 0.02) = 16.822% kept
HE2 LYS+ 33 - HN MET 96 4.167% * 5.2351% (0.68 1.0 0.23 0.02) = 5.235% kept
HG2 MET 26 - HN LYS+ 99 4.167% * 3.8881% (0.15 1.0 0.76 0.24) = 3.888% kept
HG2 MET 26 - HN TYR 107 4.167% * 2.0913% (0.10 1.0 0.63 0.10) = 2.091% kept
HB3 TYR 107 - HN MET 96 4.167% * 0.5344% (0.78 1.0 0.02 0.02) = 0.534%
HB2 PHE 51 - HN MET 96 4.167% * 0.5308% (0.78 1.0 0.02 0.02) = 0.531%
HB2 ASP- 55 - HN MET 96 4.167% * 0.4803% (0.71 1.0 0.02 0.02) = 0.480%
HE3 LYS+ 58 - HN MET 96 4.167% * 0.4646% (0.68 1.0 0.02 0.02) = 0.465%
HB3 PHE 91 - HN MET 96 4.167% * 0.1192% (0.18 1.0 0.02 0.02) = 0.119%
HB3 TYR 107 - HN LYS+ 99 4.167% * 0.1056% (0.16 1.0 0.02 0.02) = 0.106%
HB2 PHE 51 - HN LYS+ 99 4.167% * 0.1049% (0.15 1.0 0.02 0.02) = 0.105%
HB2 ASP- 55 - HN LYS+ 99 4.167% * 0.0949% (0.14 1.0 0.02 0.02) = 0.095%
HB3 PHE 16 - HN MET 96 4.167% * 0.0938% (0.14 1.0 0.02 0.14) = 0.094%
HE3 LYS+ 58 - HN LYS+ 99 4.167% * 0.0918% (0.13 1.0 0.02 0.02) = 0.092%
HE2 LYS+ 33 - HN LYS+ 99 4.167% * 0.0918% (0.13 1.0 0.02 1.26) = 0.092%
HB2 PHE 51 - HN TYR 107 4.167% * 0.0685% (0.10 1.0 0.02 0.02) = 0.068%
HB2 ASP- 55 - HN TYR 107 4.167% * 0.0620% (0.09 1.0 0.02 0.02) = 0.062%
HE2 LYS+ 33 - HN TYR 107 4.167% * 0.0599% (0.09 1.0 0.02 0.02) = 0.060%
HE3 LYS+ 58 - HN TYR 107 4.167% * 0.0599% (0.09 1.0 0.02 0.02) = 0.060%
HB3 PHE 91 - HN LYS+ 99 4.167% * 0.0236% (0.03 1.0 0.02 0.02) = 0.024%
HB3 PHE 16 - HN LYS+ 99 4.167% * 0.0185% (0.03 1.0 0.02 0.02) = 0.019%
HB3 PHE 91 - HN TYR 107 4.167% * 0.0154% (0.02 1.0 0.02 0.02) = 0.015%
HB3 PHE 16 - HN TYR 107 4.167% * 0.0121% (0.02 1.0 0.02 0.02) = 0.012%
Peak 1495 (4.42, 8.17, 122.08 ppm):
24 chemical-shift based assignments, quality = 0.124, support = 2.86, residual support = 52.0:
O HA TYR 107 - HN TYR 107 4.167% * 87.3898% (0.10 10.0 3.23 59.48) = 87.390% kept
HA TYR 77 - HN MET 96 4.167% * 8.3509% (0.45 1.0 0.43 0.02) = 8.351% kept
HA TYR 107 - HN MET 96 4.167% * 0.6775% (0.77 1.0 0.02 0.02) = 0.677%
HA SER 103 - HN MET 96 4.167% * 0.6670% (0.76 1.0 0.02 0.02) = 0.667%
HA SER 113 - HN MET 96 4.167% * 0.6199% (0.71 1.0 0.02 0.02) = 0.620%
HB THR 42 - HN MET 96 4.167% * 0.5282% (0.60 1.0 0.02 0.02) = 0.528%
HA1 GLY 59 - HN MET 96 4.167% * 0.3099% (0.35 1.0 0.02 0.02) = 0.310%
HA GLN 56 - HN MET 96 4.167% * 0.2841% (0.32 1.0 0.02 0.02) = 0.284%
HA TYR 107 - HN LYS+ 99 4.167% * 0.1339% (0.15 1.0 0.02 0.02) = 0.134%
HA SER 103 - HN LYS+ 99 4.167% * 0.1318% (0.15 1.0 0.02 0.02) = 0.132%
HA SER 113 - HN LYS+ 99 4.167% * 0.1225% (0.14 1.0 0.02 0.02) = 0.123%
HB THR 42 - HN LYS+ 99 4.167% * 0.1044% (0.12 1.0 0.02 0.02) = 0.104%
HA MET 102 - HN MET 96 4.167% * 0.0935% (0.11 1.0 0.02 0.32) = 0.094%
HA SER 103 - HN TYR 107 4.167% * 0.0860% (0.10 1.0 0.02 0.02) = 0.086%
HA SER 113 - HN TYR 107 4.167% * 0.0800% (0.09 1.0 0.02 0.02) = 0.080%
HA TYR 77 - HN LYS+ 99 4.167% * 0.0773% (0.09 1.0 0.02 0.02) = 0.077%
HB THR 42 - HN TYR 107 4.167% * 0.0681% (0.08 1.0 0.02 0.02) = 0.068%
HA1 GLY 59 - HN LYS+ 99 4.167% * 0.0612% (0.07 1.0 0.02 0.02) = 0.061%
HA GLN 56 - HN LYS+ 99 4.167% * 0.0562% (0.06 1.0 0.02 0.02) = 0.056%
HA TYR 77 - HN TYR 107 4.167% * 0.0505% (0.06 1.0 0.02 0.02) = 0.050%
HA1 GLY 59 - HN TYR 107 4.167% * 0.0400% (0.05 1.0 0.02 0.02) = 0.040%
HA GLN 56 - HN TYR 107 4.167% * 0.0367% (0.04 1.0 0.02 0.02) = 0.037%
HA MET 102 - HN LYS+ 99 4.167% * 0.0185% (0.02 1.0 0.02 0.02) = 0.018%
HA MET 102 - HN TYR 107 4.167% * 0.0121% (0.01 1.0 0.02 0.02) = 0.012%
Peak 1496 (2.02, 8.17, 122.08 ppm):
42 chemical-shift based assignments, quality = 0.35, support = 2.05, residual support = 2.26:
O QB LYS+ 99 - HN LYS+ 99 2.381% * 53.0308% (0.16 10.0 2.44 3.28) = 53.031% kept
HB VAL 97 - HN MET 96 2.381% * 22.1019% (0.68 1.0 1.90 1.34) = 22.102% kept
QG MET 96 - HN MET 96 2.381% * 17.6524% (0.63 1.0 1.64 1.25) = 17.652% kept
HB VAL 97 - HN LYS+ 99 2.381% * 2.8053% (0.13 1.0 1.22 0.27) = 2.805% kept
HB3 MET 26 - HN MET 96 2.381% * 1.6706% (0.11 1.0 0.92 0.02) = 1.671% kept
HB ILE 79 - HN MET 96 2.381% * 0.2683% (0.79 1.0 0.02 0.02) = 0.268%
QB LYS+ 99 - HN MET 96 2.381% * 0.2683% (0.79 1.0 0.02 0.02) = 0.268%
HB VAL 114 - HN MET 96 2.381% * 0.2660% (0.78 1.0 0.02 0.02) = 0.266%
QB MET 18 - HN MET 96 2.381% * 0.2590% (0.76 1.0 0.02 0.02) = 0.259%
HG3 GLU- 60 - HN MET 96 2.381% * 0.2241% (0.66 1.0 0.02 0.02) = 0.224%
HG3 MET 46 - HN MET 96 2.381% * 0.1736% (0.51 1.0 0.02 0.02) = 0.174%
HG3 GLN 49 - HN MET 96 2.381% * 0.1628% (0.48 1.0 0.02 0.02) = 0.163%
HB3 LYS+ 34 - HN MET 96 2.381% * 0.1519% (0.45 1.0 0.02 0.02) = 0.152%
HB ILE 9 - HN MET 96 2.381% * 0.1103% (0.32 1.0 0.02 0.02) = 0.110%
QG MET 102 - HN MET 96 2.381% * 0.0828% (0.24 1.0 0.02 0.32) = 0.083%
HB2 GLU- 19 - HN MET 96 2.381% * 0.0531% (0.16 1.0 0.02 0.02) = 0.053%
HB ILE 79 - HN LYS+ 99 2.381% * 0.0530% (0.16 1.0 0.02 0.02) = 0.053%
HB VAL 114 - HN LYS+ 99 2.381% * 0.0526% (0.15 1.0 0.02 0.02) = 0.053%
QB MET 18 - HN LYS+ 99 2.381% * 0.0512% (0.15 1.0 0.02 0.02) = 0.051%
HG3 GLU- 60 - HN LYS+ 99 2.381% * 0.0443% (0.13 1.0 0.02 0.02) = 0.044%
QG MET 96 - HN LYS+ 99 2.381% * 0.0425% (0.12 1.0 0.02 0.02) = 0.042%
QB LYS+ 99 - HN TYR 107 2.381% * 0.0346% (0.10 1.0 0.02 0.02) = 0.035%
HB ILE 79 - HN TYR 107 2.381% * 0.0346% (0.10 1.0 0.02 0.02) = 0.035%
HB VAL 114 - HN TYR 107 2.381% * 0.0343% (0.10 1.0 0.02 0.02) = 0.034%
HG3 MET 46 - HN LYS+ 99 2.381% * 0.0343% (0.10 1.0 0.02 0.02) = 0.034%
QB MET 18 - HN TYR 107 2.381% * 0.0334% (0.10 1.0 0.02 0.02) = 0.033%
HG3 GLN 49 - HN LYS+ 99 2.381% * 0.0322% (0.09 1.0 0.02 0.02) = 0.032%
HB VAL 97 - HN TYR 107 2.381% * 0.0300% (0.09 1.0 0.02 0.02) = 0.030%
HB3 LYS+ 34 - HN LYS+ 99 2.381% * 0.0300% (0.09 1.0 0.02 0.02) = 0.030%
HG3 GLU- 60 - HN TYR 107 2.381% * 0.0289% (0.08 1.0 0.02 0.02) = 0.029%
QG MET 96 - HN TYR 107 2.381% * 0.0277% (0.08 1.0 0.02 0.02) = 0.028%
HG3 MET 46 - HN TYR 107 2.381% * 0.0224% (0.07 1.0 0.02 0.02) = 0.022%
HB ILE 9 - HN LYS+ 99 2.381% * 0.0218% (0.06 1.0 0.02 0.02) = 0.022%
HG3 GLN 49 - HN TYR 107 2.381% * 0.0210% (0.06 1.0 0.02 0.02) = 0.021%
HB3 LYS+ 34 - HN TYR 107 2.381% * 0.0196% (0.06 1.0 0.02 0.02) = 0.020%
QG MET 102 - HN LYS+ 99 2.381% * 0.0164% (0.05 1.0 0.02 0.02) = 0.016%
HB ILE 9 - HN TYR 107 2.381% * 0.0142% (0.04 1.0 0.02 0.02) = 0.014%
QG MET 102 - HN TYR 107 2.381% * 0.0107% (0.03 1.0 0.02 0.02) = 0.011%
HB2 GLU- 19 - HN LYS+ 99 2.381% * 0.0105% (0.03 1.0 0.02 0.02) = 0.010%
HB3 MET 26 - HN LYS+ 99 2.381% * 0.0072% (0.02 1.0 0.02 0.24) = 0.007%
HB2 GLU- 19 - HN TYR 107 2.381% * 0.0068% (0.02 1.0 0.02 0.02) = 0.007%
HB3 MET 26 - HN TYR 107 2.381% * 0.0047% (0.01 1.0 0.02 0.10) = 0.005%
Peak 1497 (7.07, 8.17, 122.08 ppm):
9 chemical-shift based assignments, quality = 0.321, support = 1.86, residual support = 22.1:
QD TYR 107 - HN TYR 107 11.111% * 36.3461% (0.08 3.75 59.48) = 36.346% kept
HD22 ASN 29 - HN MET 96 11.111% * 33.2715% (0.74 0.36 0.15) = 33.271% kept
QD TYR 100 - HN LYS+ 99 11.111% * 22.2237% (0.11 1.66 2.08) = 22.224% kept
HD22 ASN 29 - HN TYR 107 11.111% * 3.4115% (0.10 0.28 0.02) = 3.411% kept
QD TYR 107 - HN MET 96 11.111% * 1.5033% (0.60 0.02 0.02) = 1.503% kept
HD22 ASN 29 - HN LYS+ 99 11.111% * 1.4215% (0.15 0.08 0.02) = 1.421% kept
QD TYR 100 - HN MET 96 11.111% * 1.3512% (0.54 0.02 0.02) = 1.351% kept
QD TYR 107 - HN LYS+ 99 11.111% * 0.2971% (0.12 0.02 0.02) = 0.297%
QD TYR 100 - HN TYR 107 11.111% * 0.1743% (0.07 0.02 0.02) = 0.174%
Peak 1498 (0.89, 8.17, 122.08 ppm):
24 chemical-shift based assignments, quality = 0.505, support = 1.21, residual support = 0.946:
QG2 VAL 38 - HN MET 96 4.167% * 40.1867% (0.78 0.99 0.51) = 40.187% kept
QG1 VAL 97 - HN MET 96 4.167% * 27.3378% (0.35 1.49 1.34) = 27.338% kept
QG1 VAL 39 - HN MET 96 4.167% * 26.6188% (0.35 1.45 1.38) = 26.619% kept
QG1 VAL 97 - HN LYS+ 99 4.167% * 2.5881% (0.07 0.71 0.27) = 2.588% kept
QG2 THR 10 - HN MET 96 4.167% * 0.6901% (0.66 0.02 0.02) = 0.690%
QG1 VAL 114 - HN MET 96 4.167% * 0.6565% (0.63 0.02 0.02) = 0.657%
QG1 VAL 73 - HN MET 96 4.167% * 0.3676% (0.35 0.02 0.02) = 0.368%
QD1 LEU 7 - HN MET 96 4.167% * 0.2797% (0.27 0.02 0.02) = 0.280%
QG2 VAL 38 - HN LYS+ 99 4.167% * 0.1606% (0.15 0.02 0.02) = 0.161%
QD1 LEU 50 - HN MET 96 4.167% * 0.1436% (0.14 0.02 0.02) = 0.144%
QG2 THR 10 - HN LYS+ 99 4.167% * 0.1364% (0.13 0.02 0.02) = 0.136%
QG1 VAL 114 - HN LYS+ 99 4.167% * 0.1298% (0.12 0.02 0.02) = 0.130%
QG2 VAL 38 - HN TYR 107 4.167% * 0.1048% (0.10 0.02 0.02) = 0.105%
QG2 THR 10 - HN TYR 107 4.167% * 0.0890% (0.09 0.02 0.02) = 0.089%
QG1 VAL 114 - HN TYR 107 4.167% * 0.0847% (0.08 0.02 0.02) = 0.085%
QG1 VAL 73 - HN LYS+ 99 4.167% * 0.0726% (0.07 0.02 0.02) = 0.073%
QG1 VAL 39 - HN LYS+ 99 4.167% * 0.0726% (0.07 0.02 0.02) = 0.073%
QD1 LEU 7 - HN LYS+ 99 4.167% * 0.0553% (0.05 0.02 0.02) = 0.055%
QG1 VAL 97 - HN TYR 107 4.167% * 0.0474% (0.05 0.02 0.02) = 0.047%
QG1 VAL 39 - HN TYR 107 4.167% * 0.0474% (0.05 0.02 0.02) = 0.047%
QG1 VAL 73 - HN TYR 107 4.167% * 0.0474% (0.05 0.02 0.02) = 0.047%
QD1 LEU 7 - HN TYR 107 4.167% * 0.0361% (0.03 0.02 0.02) = 0.036%
QD1 LEU 50 - HN LYS+ 99 4.167% * 0.0284% (0.03 0.02 0.02) = 0.028%
QD1 LEU 50 - HN TYR 107 4.167% * 0.0185% (0.02 0.02 0.02) = 0.019%
Peak 1499 (3.86, 8.17, 122.08 ppm):
33 chemical-shift based assignments, quality = 0.672, support = 2.14, residual support = 3.6:
QB SER 95 - HN MET 96 3.030% * 45.9926% (0.76 2.31 5.12) = 45.993% kept
HA VAL 39 - HN MET 96 3.030% * 43.2023% (0.73 2.27 1.38) = 43.202% kept
HA1 GLY 108 - HN TYR 107 3.030% * 4.1764% (0.08 2.05 15.56) = 4.176% kept
HA1 GLY 64 - HN MET 96 3.030% * 2.9369% (0.22 0.51 0.02) = 2.937% kept
HA LYS+ 33 - HN MET 96 3.030% * 0.9475% (0.11 0.34 0.02) = 0.948%
HB THR 41 - HN MET 96 3.030% * 0.3981% (0.76 0.02 0.02) = 0.398%
HA1 GLY 108 - HN MET 96 3.030% * 0.3152% (0.60 0.02 0.02) = 0.315%
HB3 SER 67 - HN MET 96 3.030% * 0.2833% (0.54 0.02 0.02) = 0.283%
HB3 SER 45 - HN MET 96 3.030% * 0.2335% (0.45 0.02 0.02) = 0.234%
HA LEU 68 - HN MET 96 3.030% * 0.2335% (0.45 0.02 0.02) = 0.234%
HD2 PRO 17 - HN MET 96 3.030% * 0.2170% (0.41 0.02 0.02) = 0.217%
QB SER 103 - HN MET 96 3.030% * 0.1849% (0.35 0.02 0.02) = 0.185%
QB SER 95 - HN LYS+ 99 3.030% * 0.0787% (0.15 0.02 0.02) = 0.079%
HB THR 41 - HN LYS+ 99 3.030% * 0.0787% (0.15 0.02 0.02) = 0.079%
HA VAL 39 - HN LYS+ 99 3.030% * 0.0753% (0.14 0.02 0.02) = 0.075%
HA1 GLY 108 - HN LYS+ 99 3.030% * 0.0623% (0.12 0.02 0.02) = 0.062%
HB3 SER 67 - HN LYS+ 99 3.030% * 0.0560% (0.11 0.02 0.02) = 0.056%
QB SER 95 - HN TYR 107 3.030% * 0.0513% (0.10 0.02 0.02) = 0.051%
HB THR 41 - HN TYR 107 3.030% * 0.0513% (0.10 0.02 0.02) = 0.051%
HA VAL 39 - HN TYR 107 3.030% * 0.0491% (0.09 0.02 0.02) = 0.049%
HA LEU 68 - HN LYS+ 99 3.030% * 0.0462% (0.09 0.02 0.02) = 0.046%
HB3 SER 45 - HN LYS+ 99 3.030% * 0.0462% (0.09 0.02 0.02) = 0.046%
HD2 PRO 17 - HN LYS+ 99 3.030% * 0.0429% (0.08 0.02 0.02) = 0.043%
HB3 SER 67 - HN TYR 107 3.030% * 0.0365% (0.07 0.02 0.02) = 0.037%
QB SER 103 - HN LYS+ 99 3.030% * 0.0365% (0.07 0.02 0.02) = 0.037%
HB3 SER 45 - HN TYR 107 3.030% * 0.0301% (0.06 0.02 0.02) = 0.030%
HA LEU 68 - HN TYR 107 3.030% * 0.0301% (0.06 0.02 0.02) = 0.030%
HD2 PRO 17 - HN TYR 107 3.030% * 0.0280% (0.05 0.02 0.02) = 0.028%
QB SER 103 - HN TYR 107 3.030% * 0.0239% (0.05 0.02 0.02) = 0.024%
HA1 GLY 64 - HN LYS+ 99 3.030% * 0.0227% (0.04 0.02 0.02) = 0.023%
HA1 GLY 64 - HN TYR 107 3.030% * 0.0148% (0.03 0.02 0.02) = 0.015%
HA LYS+ 33 - HN LYS+ 99 3.030% * 0.0110% (0.02 0.02 1.26) = 0.011%
HA LYS+ 33 - HN TYR 107 3.030% * 0.0072% (0.01 0.02 0.02) = 0.007%
Peak 1500 (3.06, 8.17, 122.08 ppm):
15 chemical-shift based assignments, quality = 0.111, support = 2.56, residual support = 54.2:
O HB2 TYR 107 - HN TYR 107 6.667% * 91.1886% (0.08 10.0 2.80 59.48) = 91.189% kept
HE2 LYS+ 34 - HN MET 96 6.667% * 4.6969% (0.78 1.0 0.11 0.02) = 4.697% kept
HD2 ARG+ 47 - HN MET 96 6.667% * 0.8150% (0.73 1.0 0.02 0.02) = 0.815%
HB2 PHE 91 - HN MET 96 6.667% * 0.7918% (0.71 1.0 0.02 0.02) = 0.792%
HB2 TYR 107 - HN MET 96 6.667% * 0.7069% (0.63 1.0 0.02 0.02) = 0.707%
HB2 ASN 12 - HN MET 96 6.667% * 0.6411% (0.57 1.0 0.02 0.02) = 0.641%
HE2 LYS+ 34 - HN LYS+ 99 6.667% * 0.1729% (0.15 1.0 0.02 0.02) = 0.173%
HD2 ARG+ 47 - HN LYS+ 99 6.667% * 0.1611% (0.14 1.0 0.02 0.02) = 0.161%
HB2 PHE 91 - HN LYS+ 99 6.667% * 0.1565% (0.14 1.0 0.02 0.02) = 0.156%
HB2 TYR 107 - HN LYS+ 99 6.667% * 0.1397% (0.12 1.0 0.02 0.02) = 0.140%
HB2 ASN 12 - HN LYS+ 99 6.667% * 0.1267% (0.11 1.0 0.02 0.02) = 0.127%
HE2 LYS+ 34 - HN TYR 107 6.667% * 0.1129% (0.10 1.0 0.02 0.02) = 0.113%
HD2 ARG+ 47 - HN TYR 107 6.667% * 0.1051% (0.09 1.0 0.02 0.24) = 0.105%
HB2 PHE 91 - HN TYR 107 6.667% * 0.1021% (0.09 1.0 0.02 0.02) = 0.102%
HB2 ASN 12 - HN TYR 107 6.667% * 0.0827% (0.07 1.0 0.02 0.02) = 0.083%
Peak 1501 (4.79, 8.38, 122.86 ppm):
3 chemical-shift based assignments, quality = 0.574, support = 5.86, residual support = 46.1:
O HA GLN 49 - HN LEU 50 33.333% * 91.5966% (0.58 10.0 6.19 50.18) = 91.597% kept
HA GLN 49 - HN ASP- 104 33.333% * 8.3988% (0.49 1.0 2.17 1.79) = 8.399% kept
HA GLN 49 - HN ARG+ 110 33.333% * 0.0045% (0.03 1.0 0.02 0.02) = 0.005%
Peak 1502 (1.06, 8.38, 122.86 ppm):
12 chemical-shift based assignments, quality = 0.744, support = 5.79, residual support = 103.2:
O HB3 LEU 50 - HN LEU 50 8.333% * 82.0024% (0.76 10.0 6.62 124.86) = 82.002% kept
QG2 THR 10 - HN LEU 50 8.333% * 9.6233% (0.75 1.0 2.39 7.54) = 9.623% kept
HB3 LEU 50 - HN ASP- 104 8.333% * 6.5533% (0.64 1.0 1.89 1.25) = 6.553% kept
QB ALA 81 - HN LEU 50 8.333% * 1.5387% (0.52 1.0 0.55 1.74) = 1.539% kept
QD2 LEU 71 - HN LEU 50 8.333% * 0.0820% (0.76 1.0 0.02 0.02) = 0.082%
QD2 LEU 71 - HN ASP- 104 8.333% * 0.0694% (0.64 1.0 0.02 0.02) = 0.069%
QG2 THR 10 - HN ASP- 104 8.333% * 0.0682% (0.63 1.0 0.02 0.02) = 0.068%
QB ALA 81 - HN ASP- 104 8.333% * 0.0478% (0.44 1.0 0.02 0.02) = 0.048%
QD2 LEU 71 - HN ARG+ 110 8.333% * 0.0041% (0.04 1.0 0.02 0.02) = 0.004%
HB3 LEU 50 - HN ARG+ 110 8.333% * 0.0041% (0.04 1.0 0.02 0.02) = 0.004%
QG2 THR 10 - HN ARG+ 110 8.333% * 0.0040% (0.04 1.0 0.02 0.02) = 0.004%
QB ALA 81 - HN ARG+ 110 8.333% * 0.0028% (0.03 1.0 0.02 0.02) = 0.003%
Peak 1503 (8.36, 8.38, 122.86 ppm):
2 diagonal assignments:
HN ASP- 104 - HN ASP- 104 (0.61) kept
HN LEU 50 - HN LEU 50 (0.31) kept
Peak 1504 (0.82, 8.38, 122.86 ppm):
33 chemical-shift based assignments, quality = 0.447, support = 1.74, residual support = 5.57:
QG2 THR 10 - HN LEU 50 3.030% * 70.6726% (0.50 2.39 7.54) = 70.673% kept
QD2 LEU 61 - HN ASP- 104 3.030% * 8.7855% (0.56 0.26 0.02) = 8.786% kept
QG2 ILE 79 - HN LEU 50 3.030% * 4.8523% (0.46 0.18 4.27) = 4.852% kept
QG2 ILE 9 - HN LEU 50 3.030% * 3.0535% (0.23 0.22 0.53) = 3.054% kept
HG LEU 71 - HN ASP- 104 3.030% * 2.5586% (0.49 0.09 0.02) = 2.559% kept
QD1 ILE 9 - HN LEU 50 3.030% * 2.4195% (0.17 0.24 0.53) = 2.420% kept
QD2 LEU 7 - HN LEU 50 3.030% * 1.5486% (0.12 0.22 0.02) = 1.549% kept
QD2 LEU 61 - HN LEU 50 3.030% * 0.7878% (0.66 0.02 0.87) = 0.788%
QD2 LEU 28 - HN ASP- 104 3.030% * 0.7433% (0.13 0.10 0.02) = 0.743%
HG LEU 71 - HN LEU 50 3.030% * 0.6941% (0.58 0.02 0.02) = 0.694%
QG2 VAL 84 - HN LEU 50 3.030% * 0.5142% (0.43 0.02 0.02) = 0.514%
QG2 THR 10 - HN ASP- 104 3.030% * 0.5007% (0.42 0.02 0.02) = 0.501%
QG2 ILE 79 - HN ASP- 104 3.030% * 0.4663% (0.39 0.02 0.02) = 0.466%
QG2 VAL 84 - HN ASP- 104 3.030% * 0.4353% (0.36 0.02 0.02) = 0.435%
QG2 VAL 39 - HN LEU 50 3.030% * 0.3098% (0.26 0.02 0.02) = 0.310%
QG2 VAL 39 - HN ASP- 104 3.030% * 0.2622% (0.22 0.02 0.02) = 0.262%
QG1 VAL 84 - HN LEU 50 3.030% * 0.2525% (0.21 0.02 0.02) = 0.253%
QG2 ILE 9 - HN ASP- 104 3.030% * 0.2373% (0.20 0.02 0.02) = 0.237%
QG1 VAL 84 - HN ASP- 104 3.030% * 0.2138% (0.18 0.02 0.02) = 0.214%
QD2 LEU 28 - HN LEU 50 3.030% * 0.1797% (0.15 0.02 0.47) = 0.180%
QD1 ILE 9 - HN ASP- 104 3.030% * 0.1712% (0.14 0.02 0.02) = 0.171%
QD2 LEU 7 - HN ASP- 104 3.030% * 0.1186% (0.10 0.02 0.02) = 0.119%
QD2 LEU 61 - HN ARG+ 110 3.030% * 0.0389% (0.03 0.02 0.02) = 0.039%
HG LEU 71 - HN ARG+ 110 3.030% * 0.0343% (0.03 0.02 0.02) = 0.034%
QG2 THR 10 - HN ARG+ 110 3.030% * 0.0292% (0.02 0.02 0.02) = 0.029%
QG2 ILE 79 - HN ARG+ 110 3.030% * 0.0272% (0.02 0.02 0.02) = 0.027%
QG2 VAL 84 - HN ARG+ 110 3.030% * 0.0254% (0.02 0.02 0.02) = 0.025%
QG2 VAL 39 - HN ARG+ 110 3.030% * 0.0153% (0.01 0.02 0.02) = 0.015%
QG2 ILE 9 - HN ARG+ 110 3.030% * 0.0139% (0.01 0.02 0.02) = 0.014%
QG1 VAL 84 - HN ARG+ 110 3.030% * 0.0125% (0.01 0.02 0.02) = 0.012%
QD1 ILE 9 - HN ARG+ 110 3.030% * 0.0100% (0.01 0.02 0.02) = 0.010%
QD2 LEU 28 - HN ARG+ 110 3.030% * 0.0089% (0.01 0.02 0.02) = 0.009%
QD2 LEU 7 - HN ARG+ 110 3.030% * 0.0069% (0.01 0.02 0.02) = 0.007%
Peak 1505 (5.23, 8.38, 122.86 ppm):
9 chemical-shift based assignments, quality = 0.741, support = 5.52, residual support = 113.2:
O HA LEU 50 - HN LEU 50 11.111% * 90.5490% (0.75 10.0 5.93 124.86) = 90.549% kept
HA LEU 50 - HN ASP- 104 11.111% * 7.2456% (0.64 1.0 1.89 1.25) = 7.246% kept
HA ALA 81 - HN LEU 50 11.111% * 2.0703% (0.55 1.0 0.62 1.74) = 2.070% kept
HA ALA 81 - HN ASP- 104 11.111% * 0.0562% (0.47 1.0 0.02 0.02) = 0.056%
HA TYR 22 - HN LEU 50 11.111% * 0.0376% (0.31 1.0 0.02 7.30) = 0.038%
HA TYR 22 - HN ASP- 104 11.111% * 0.0318% (0.26 1.0 0.02 0.02) = 0.032%
HA LEU 50 - HN ARG+ 110 11.111% * 0.0045% (0.04 1.0 0.02 0.02) = 0.004%
HA ALA 81 - HN ARG+ 110 11.111% * 0.0033% (0.03 1.0 0.02 0.02) = 0.003%
HA TYR 22 - HN ARG+ 110 11.111% * 0.0019% (0.02 1.0 0.02 0.02) = 0.002%
Peak 1506 (1.85, 8.38, 122.86 ppm):
33 chemical-shift based assignments, quality = 0.599, support = 5.28, residual support = 98.9:
O HB2 LEU 50 - HN LEU 50 3.030% * 78.6650% (0.64 10.0 6.16 124.86) = 78.665% kept
HB2 LYS+ 58 - HN LEU 50 3.030% * 8.2103% (0.43 1.0 3.08 6.60) = 8.210% kept
HB2 LEU 50 - HN ASP- 104 3.030% * 5.6538% (0.54 1.0 1.70 1.25) = 5.654% kept
HB2 LYS+ 58 - HN ASP- 104 3.030% * 3.9992% (0.36 1.0 1.77 0.80) = 3.999% kept
HB VAL 82 - HN LEU 50 3.030% * 2.6864% (0.70 1.0 0.62 1.23) = 2.686% kept
QB LYS+ 32 - HN LEU 50 3.030% * 0.0869% (0.70 1.0 0.02 0.02) = 0.087%
HG3 PRO 17 - HN LEU 50 3.030% * 0.0845% (0.68 1.0 0.02 0.02) = 0.084%
HB VAL 82 - HN ASP- 104 3.030% * 0.0736% (0.59 1.0 0.02 0.02) = 0.074%
QB LYS+ 32 - HN ASP- 104 3.030% * 0.0736% (0.59 1.0 0.02 0.02) = 0.074%
HG3 PRO 17 - HN ASP- 104 3.030% * 0.0715% (0.58 1.0 0.02 0.02) = 0.071%
HG2 LYS+ 32 - HN LEU 50 3.030% * 0.0684% (0.55 1.0 0.02 0.02) = 0.068%
HG2 LYS+ 32 - HN ASP- 104 3.030% * 0.0579% (0.47 1.0 0.02 0.02) = 0.058%
QB GLU- 60 - HN LEU 50 3.030% * 0.0291% (0.23 1.0 0.02 2.68) = 0.029%
HB2 LEU 35 - HN LEU 50 3.030% * 0.0291% (0.23 1.0 0.02 0.02) = 0.029%
HG LEU 35 - HN LEU 50 3.030% * 0.0291% (0.23 1.0 0.02 0.02) = 0.029%
HB2 LYS+ 69 - HN LEU 50 3.030% * 0.0262% (0.21 1.0 0.02 1.00) = 0.026%
QB GLU- 60 - HN ASP- 104 3.030% * 0.0246% (0.20 1.0 0.02 0.02) = 0.025%
HB2 LEU 35 - HN ASP- 104 3.030% * 0.0246% (0.20 1.0 0.02 0.02) = 0.025%
HG LEU 35 - HN ASP- 104 3.030% * 0.0246% (0.20 1.0 0.02 0.02) = 0.025%
HB2 LYS+ 69 - HN ASP- 104 3.030% * 0.0222% (0.18 1.0 0.02 0.02) = 0.022%
HB3 MET 46 - HN LEU 50 3.030% * 0.0165% (0.13 1.0 0.02 0.02) = 0.016%
HB3 MET 46 - HN ASP- 104 3.030% * 0.0140% (0.11 1.0 0.02 0.02) = 0.014%
QB LYS+ 32 - HN ARG+ 110 3.030% * 0.0043% (0.03 1.0 0.02 0.02) = 0.004%
HB VAL 82 - HN ARG+ 110 3.030% * 0.0043% (0.03 1.0 0.02 0.02) = 0.004%
HG3 PRO 17 - HN ARG+ 110 3.030% * 0.0042% (0.03 1.0 0.02 0.02) = 0.004%
HB2 LEU 50 - HN ARG+ 110 3.030% * 0.0039% (0.03 1.0 0.02 0.02) = 0.004%
HG2 LYS+ 32 - HN ARG+ 110 3.030% * 0.0034% (0.03 1.0 0.02 0.02) = 0.003%
HB2 LYS+ 58 - HN ARG+ 110 3.030% * 0.0026% (0.02 1.0 0.02 0.02) = 0.003%
QB GLU- 60 - HN ARG+ 110 3.030% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001%
HG LEU 35 - HN ARG+ 110 3.030% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001%
HB2 LEU 35 - HN ARG+ 110 3.030% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001%
HB2 LYS+ 69 - HN ARG+ 110 3.030% * 0.0013% (0.01 1.0 0.02 0.02) = 0.001%
HB3 MET 46 - HN ARG+ 110 3.030% * 0.0008% (0.01 1.0 0.02 0.02) = 0.001%
Peak 1507 (0.14, 8.38, 122.86 ppm):
3 chemical-shift based assignments, quality = 0.454, support = 4.42, residual support = 7.0:
QD2 LEU 57 - HN LEU 50 33.333% * 89.2042% (0.46 4.87 7.84) = 89.204% kept
QD2 LEU 57 - HN ASP- 104 33.333% * 10.7777% (0.39 0.69 0.02) = 10.778% kept
QD2 LEU 57 - HN ARG+ 110 33.333% * 0.0181% (0.02 0.02 0.02) = 0.018%
Peak 1508 (1.60, 8.38, 122.86 ppm):
39 chemical-shift based assignments, quality = 0.506, support = 4.27, residual support = 26.9:
HB3 GLN 49 - HN LEU 50 2.564% * 49.1928% (0.68 6.19 50.18) = 49.193% kept
HB3 LYS+ 58 - HN LEU 50 2.564% * 13.2804% (0.25 4.55 6.60) = 13.280% kept
HB3 GLN 49 - HN ASP- 104 2.564% * 10.5953% (0.58 1.58 1.79) = 10.595% kept
HB2 LEU 57 - HN LEU 50 2.564% * 10.5646% (0.37 2.45 7.84) = 10.565% kept
QD LYS+ 58 - HN LEU 50 2.564% * 4.8483% (0.23 1.77 6.60) = 4.848% kept
HB2 LEU 57 - HN ASP- 104 2.564% * 3.6336% (0.31 1.00 0.02) = 3.634% kept
HB3 LYS+ 58 - HN ASP- 104 2.564% * 3.2494% (0.21 1.32 0.80) = 3.249% kept
QD LYS+ 58 - HN ASP- 104 2.564% * 2.2241% (0.20 0.96 0.80) = 2.224% kept
HG2 ARG+ 47 - HN LEU 50 2.564% * 1.1232% (0.26 0.37 0.16) = 1.123% kept
HB3 LEU 37 - HN LEU 50 2.564% * 0.1768% (0.76 0.02 0.02) = 0.177%
QD LYS+ 66 - HN LEU 50 2.564% * 0.1636% (0.70 0.02 0.58) = 0.164%
HB3 LEU 37 - HN ASP- 104 2.564% * 0.1496% (0.64 0.02 0.02) = 0.150%
QD LYS+ 66 - HN ASP- 104 2.564% * 0.1385% (0.59 0.02 0.02) = 0.138%
QB ARG+ 115 - HN LEU 50 2.564% * 0.0728% (0.31 0.02 0.02) = 0.073%
HB VAL 73 - HN LEU 50 2.564% * 0.0665% (0.29 0.02 5.68) = 0.066%
QB ARG+ 115 - HN ASP- 104 2.564% * 0.0617% (0.26 0.02 0.02) = 0.062%
HD3 LYS+ 33 - HN LEU 50 2.564% * 0.0604% (0.26 0.02 0.02) = 0.060%
HB VAL 73 - HN ASP- 104 2.564% * 0.0563% (0.24 0.02 0.02) = 0.056%
HD3 LYS+ 33 - HN ASP- 104 2.564% * 0.0512% (0.22 0.02 0.02) = 0.051%
HG2 ARG+ 47 - HN ASP- 104 2.564% * 0.0512% (0.22 0.02 0.02) = 0.051%
HD3 LYS+ 34 - HN LEU 50 2.564% * 0.0394% (0.17 0.02 0.02) = 0.039%
HD3 LYS+ 34 - HN ASP- 104 2.564% * 0.0334% (0.14 0.02 0.02) = 0.033%
HG2 LYS+ 34 - HN LEU 50 2.564% * 0.0310% (0.13 0.02 0.02) = 0.031%
HG3 LYS+ 34 - HN LEU 50 2.564% * 0.0310% (0.13 0.02 0.02) = 0.031%
HG2 LYS+ 34 - HN ASP- 104 2.564% * 0.0263% (0.11 0.02 0.02) = 0.026%
HG3 LYS+ 34 - HN ASP- 104 2.564% * 0.0263% (0.11 0.02 0.02) = 0.026%
HB3 LEU 37 - HN ARG+ 110 2.564% * 0.0087% (0.04 0.02 0.02) = 0.009%
QD LYS+ 66 - HN ARG+ 110 2.564% * 0.0081% (0.03 0.02 0.02) = 0.008%
HB3 GLN 49 - HN ARG+ 110 2.564% * 0.0079% (0.03 0.02 0.02) = 0.008%
HB2 LEU 57 - HN ARG+ 110 2.564% * 0.0043% (0.02 0.02 0.02) = 0.004%
QB ARG+ 115 - HN ARG+ 110 2.564% * 0.0036% (0.02 0.02 0.02) = 0.004%
HB VAL 73 - HN ARG+ 110 2.564% * 0.0033% (0.01 0.02 0.02) = 0.003%
HG2 ARG+ 47 - HN ARG+ 110 2.564% * 0.0030% (0.01 0.02 0.02) = 0.003%
HD3 LYS+ 33 - HN ARG+ 110 2.564% * 0.0030% (0.01 0.02 0.74) = 0.003%
HB3 LYS+ 58 - HN ARG+ 110 2.564% * 0.0029% (0.01 0.02 0.02) = 0.003%
QD LYS+ 58 - HN ARG+ 110 2.564% * 0.0027% (0.01 0.02 0.02) = 0.003%
HD3 LYS+ 34 - HN ARG+ 110 2.564% * 0.0020% (0.01 0.02 0.02) = 0.002%
HG2 LYS+ 34 - HN ARG+ 110 2.564% * 0.0015% (0.01 0.02 0.02) = 0.002%
HG3 LYS+ 34 - HN ARG+ 110 2.564% * 0.0015% (0.01 0.02 0.02) = 0.002%
Peak 1509 (2.23, 8.38, 122.86 ppm):
18 chemical-shift based assignments, quality = 0.53, support = 4.5, residual support = 37.9:
HG2 GLN 49 - HN LEU 50 5.556% * 63.4220% (0.64 5.54 50.18) = 63.422% kept
HG2 GLN 49 - HN ASP- 104 5.556% * 13.7022% (0.54 1.41 1.79) = 13.702% kept
HB2 GLN 49 - HN LEU 50 5.556% * 11.4304% (0.10 6.16 50.18) = 11.430% kept
HG2 PRO 23 - HN LEU 50 5.556% * 5.1945% (0.46 0.62 0.02) = 5.194% kept
HB2 GLN 49 - HN ASP- 104 5.556% * 3.0565% (0.09 1.95 1.79) = 3.057% kept
HG2 MET 46 - HN LEU 50 5.556% * 2.1707% (0.70 0.17 0.02) = 2.171% kept
QG GLU- 94 - HN LEU 50 5.556% * 0.2737% (0.76 0.02 0.02) = 0.274%
QG GLU- 94 - HN ASP- 104 5.556% * 0.2316% (0.64 0.02 0.02) = 0.232%
HG2 MET 46 - HN ASP- 104 5.556% * 0.2143% (0.59 0.02 0.02) = 0.214%
HG2 PRO 23 - HN ASP- 104 5.556% * 0.1408% (0.39 0.02 0.02) = 0.141%
HG3 GLU- 36 - HN LEU 50 5.556% * 0.0611% (0.17 0.02 0.02) = 0.061%
HG3 GLU- 36 - HN ASP- 104 5.556% * 0.0517% (0.14 0.02 0.02) = 0.052%
QG GLU- 94 - HN ARG+ 110 5.556% * 0.0135% (0.04 0.02 0.02) = 0.014%
HG2 MET 46 - HN ARG+ 110 5.556% * 0.0125% (0.03 0.02 0.02) = 0.013%
HG2 GLN 49 - HN ARG+ 110 5.556% * 0.0113% (0.03 0.02 0.02) = 0.011%
HG2 PRO 23 - HN ARG+ 110 5.556% * 0.0082% (0.02 0.02 0.02) = 0.008%
HG3 GLU- 36 - HN ARG+ 110 5.556% * 0.0030% (0.01 0.02 0.02) = 0.003%
HB2 GLN 49 - HN ARG+ 110 5.556% * 0.0018% (0.01 0.02 0.02) = 0.002%
Peak 1510 (6.91, 8.38, 122.86 ppm):
9 chemical-shift based assignments, quality = 0.582, support = 2.7, residual support = 3.9:
HN GLY 59 - HN LEU 50 11.111% * 48.7043% (0.66 3.34 3.66) = 48.704% kept
HD22 ASN 88 - HN LEU 50 11.111% * 31.7176% (0.55 2.60 5.37) = 31.718% kept
HN GLY 59 - HN ASP- 104 11.111% * 13.8617% (0.56 1.12 0.14) = 13.862% kept
QD TYR 22 - HN LEU 50 11.111% * 5.4236% (0.15 1.63 7.30) = 5.424% kept
HD22 ASN 88 - HN ASP- 104 11.111% * 0.2067% (0.47 0.02 0.02) = 0.207%
QD TYR 22 - HN ASP- 104 11.111% * 0.0563% (0.13 0.02 0.02) = 0.056%
HN GLY 59 - HN ARG+ 110 11.111% * 0.0144% (0.03 0.02 0.02) = 0.014%
HD22 ASN 88 - HN ARG+ 110 11.111% * 0.0121% (0.03 0.02 0.02) = 0.012%
QD TYR 22 - HN ARG+ 110 11.111% * 0.0033% (0.01 0.02 0.02) = 0.003%
Peak 1511 (4.42, 8.38, 122.86 ppm):
27 chemical-shift based assignments, quality = 0.594, support = 1.1, residual support = 1.8:
O HA SER 103 - HN ASP- 104 3.704% * 79.7991% (0.61 10.0 1.16 1.81) = 79.799% kept
HA1 GLY 59 - HN LEU 50 3.704% * 9.6643% (0.61 1.0 1.40 3.66) = 9.664% kept
HA1 GLY 59 - HN ASP- 104 3.704% * 3.5484% (0.52 1.0 0.61 0.14) = 3.548% kept
HA SER 103 - HN LEU 50 3.704% * 2.7567% (0.72 1.0 0.34 0.02) = 2.757% kept
HA GLN 56 - HN LEU 50 3.704% * 1.9047% (0.58 1.0 0.29 0.02) = 1.905% kept
HA SER 113 - HN LEU 50 3.704% * 0.6859% (0.75 1.0 0.08 0.02) = 0.686%
HA GLN 56 - HN ASP- 104 3.704% * 0.6151% (0.49 1.0 0.11 0.02) = 0.615%
HB THR 42 - HN LEU 50 3.704% * 0.1705% (0.75 1.0 0.02 0.02) = 0.171%
HA TYR 107 - HN LEU 50 3.704% * 0.1588% (0.70 1.0 0.02 0.02) = 0.159%
HA SER 113 - HN ASP- 104 3.704% * 0.1443% (0.64 1.0 0.02 0.02) = 0.144%
HB THR 42 - HN ASP- 104 3.704% * 0.1443% (0.64 1.0 0.02 0.02) = 0.144%
HA TYR 107 - HN ASP- 104 3.704% * 0.1344% (0.59 1.0 0.02 0.02) = 0.134%
HA TYR 77 - HN LEU 50 3.704% * 0.0429% (0.19 1.0 0.02 13.38) = 0.043%
HA ASP- 70 - HN LEU 50 3.704% * 0.0429% (0.19 1.0 0.02 0.66) = 0.043%
HA TYR 77 - HN ASP- 104 3.704% * 0.0363% (0.16 1.0 0.02 0.02) = 0.036%
HA ASP- 70 - HN ASP- 104 3.704% * 0.0363% (0.16 1.0 0.02 0.02) = 0.036%
HA ASP- 30 - HN LEU 50 3.704% * 0.0340% (0.15 1.0 0.02 0.93) = 0.034%
HA ASP- 30 - HN ASP- 104 3.704% * 0.0288% (0.13 1.0 0.02 0.02) = 0.029%
HB THR 42 - HN ARG+ 110 3.704% * 0.0084% (0.04 1.0 0.02 0.02) = 0.008%
HA SER 113 - HN ARG+ 110 3.704% * 0.0084% (0.04 1.0 0.02 0.02) = 0.008%
HA SER 103 - HN ARG+ 110 3.704% * 0.0080% (0.04 1.0 0.02 0.02) = 0.008%
HA TYR 107 - HN ARG+ 110 3.704% * 0.0079% (0.03 1.0 0.02 0.02) = 0.008%
HA1 GLY 59 - HN ARG+ 110 3.704% * 0.0068% (0.03 1.0 0.02 0.02) = 0.007%
HA GLN 56 - HN ARG+ 110 3.704% * 0.0065% (0.03 1.0 0.02 0.02) = 0.007%
HA TYR 77 - HN ARG+ 110 3.704% * 0.0021% (0.01 1.0 0.02 0.02) = 0.002%
HA ASP- 70 - HN ARG+ 110 3.704% * 0.0021% (0.01 1.0 0.02 0.02) = 0.002%
HA ASP- 30 - HN ARG+ 110 3.704% * 0.0017% (0.01 1.0 0.02 0.02) = 0.002%
Peak 1512 (2.65, 8.38, 122.86 ppm):
18 chemical-shift based assignments, quality = 0.488, support = 0.25, residual support = 0.0524:
QB ASP- 105 - HN ASP- 104 5.556% * 32.0408% (0.62 0.24 0.02) = 32.041% kept
HB2 ASP- 75 - HN LEU 50 5.556% * 29.8578% (0.52 0.26 0.11) = 29.858% kept
QB MET 102 - HN ASP- 104 5.556% * 20.9866% (0.22 0.44 0.02) = 20.987% kept
QB ASP- 112 - HN LEU 50 5.556% * 3.3001% (0.76 0.02 0.02) = 3.300% kept
QB ASP- 105 - HN LEU 50 5.556% * 3.1919% (0.73 0.02 0.02) = 3.192% kept
QB ASP- 112 - HN ASP- 104 5.556% * 2.7935% (0.64 0.02 0.02) = 2.793% kept
HB2 ASP- 75 - HN ASP- 104 5.556% * 1.9231% (0.44 0.02 0.02) = 1.923% kept
HE3 LYS+ 32 - HN LEU 50 5.556% * 1.2413% (0.29 0.02 0.02) = 1.241% kept
QB MET 102 - HN LEU 50 5.556% * 1.1282% (0.26 0.02 0.02) = 1.128% kept
HE3 LYS+ 32 - HN ASP- 104 5.556% * 1.0508% (0.24 0.02 0.02) = 1.051% kept
HB3 ASP- 70 - HN LEU 50 5.556% * 1.0208% (0.23 0.02 0.66) = 1.021% kept
HB3 ASP- 70 - HN ASP- 104 5.556% * 0.8641% (0.20 0.02 0.02) = 0.864%
QB ASP- 112 - HN ARG+ 110 5.556% * 0.1632% (0.04 0.02 0.02) = 0.163%
QB ASP- 105 - HN ARG+ 110 5.556% * 0.1578% (0.04 0.02 0.02) = 0.158%
HB2 ASP- 75 - HN ARG+ 110 5.556% * 0.1123% (0.03 0.02 0.02) = 0.112%
HE3 LYS+ 32 - HN ARG+ 110 5.556% * 0.0614% (0.01 0.02 0.02) = 0.061%
QB MET 102 - HN ARG+ 110 5.556% * 0.0558% (0.01 0.02 0.02) = 0.056%
HB3 ASP- 70 - HN ARG+ 110 5.556% * 0.0505% (0.01 0.02 0.02) = 0.050%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1514 (2.02, 8.38, 122.86 ppm):
42 chemical-shift based assignments, quality = 0.461, support = 3.67, residual support = 29.2:
HG3 GLN 49 - HN LEU 50 2.381% * 56.4047% (0.43 5.91 50.18) = 56.405% kept
HG3 GLN 49 - HN ASP- 104 2.381% * 12.5784% (0.36 1.56 1.79) = 12.578% kept
HB ILE 79 - HN LEU 50 2.381% * 12.2427% (0.76 0.73 4.27) = 12.243% kept
HG3 GLU- 60 - HN LEU 50 2.381% * 6.9179% (0.66 0.47 2.68) = 6.918% kept
HG3 GLU- 60 - HN ASP- 104 2.381% * 3.2729% (0.56 0.26 0.02) = 3.273% kept
QG MET 102 - HN ASP- 104 2.381% * 2.1389% (0.22 0.44 0.02) = 2.139% kept
HG3 MET 46 - HN LEU 50 2.381% * 1.9852% (0.52 0.17 0.02) = 1.985% kept
QB LYS+ 99 - HN LEU 50 2.381% * 0.3363% (0.76 0.02 0.02) = 0.336%
HB VAL 114 - HN LEU 50 2.381% * 0.3304% (0.75 0.02 0.02) = 0.330%
QB MET 18 - HN LEU 50 2.381% * 0.3189% (0.72 0.02 0.02) = 0.319%
HB ILE 79 - HN ASP- 104 2.381% * 0.2847% (0.64 0.02 0.02) = 0.285%
QB LYS+ 99 - HN ASP- 104 2.381% * 0.2847% (0.64 0.02 0.02) = 0.285%
HB VAL 97 - HN LEU 50 2.381% * 0.2816% (0.64 0.02 0.02) = 0.282%
HB VAL 114 - HN ASP- 104 2.381% * 0.2797% (0.63 0.02 0.02) = 0.280%
QB MET 18 - HN ASP- 104 2.381% * 0.2699% (0.61 0.02 0.02) = 0.270%
QG MET 96 - HN LEU 50 2.381% * 0.2576% (0.58 0.02 0.02) = 0.258%
HB VAL 97 - HN ASP- 104 2.381% * 0.2383% (0.54 0.02 0.02) = 0.238%
QG MET 96 - HN ASP- 104 2.381% * 0.2181% (0.49 0.02 0.02) = 0.218%
HB3 LYS+ 34 - HN LEU 50 2.381% * 0.2045% (0.46 0.02 0.02) = 0.204%
HG3 MET 46 - HN ASP- 104 2.381% * 0.1960% (0.44 0.02 0.02) = 0.196%
HB3 LYS+ 34 - HN ASP- 104 2.381% * 0.1731% (0.39 0.02 0.02) = 0.173%
HB ILE 9 - HN LEU 50 2.381% * 0.1511% (0.34 0.02 0.53) = 0.151%
HB ILE 9 - HN ASP- 104 2.381% * 0.1279% (0.29 0.02 0.02) = 0.128%
QG MET 102 - HN LEU 50 2.381% * 0.1150% (0.26 0.02 0.02) = 0.115%
HB2 GLU- 19 - HN LEU 50 2.381% * 0.0750% (0.17 0.02 0.02) = 0.075%
HB2 GLU- 19 - HN ASP- 104 2.381% * 0.0635% (0.14 0.02 0.02) = 0.064%
HB3 MET 26 - HN LEU 50 2.381% * 0.0520% (0.12 0.02 1.41) = 0.052%
HB3 MET 26 - HN ASP- 104 2.381% * 0.0440% (0.10 0.02 0.02) = 0.044%
QB LYS+ 99 - HN ARG+ 110 2.381% * 0.0166% (0.04 0.02 0.02) = 0.017%
HB ILE 79 - HN ARG+ 110 2.381% * 0.0166% (0.04 0.02 0.02) = 0.017%
HB VAL 114 - HN ARG+ 110 2.381% * 0.0163% (0.04 0.02 0.02) = 0.016%
QB MET 18 - HN ARG+ 110 2.381% * 0.0158% (0.04 0.02 0.02) = 0.016%
HG3 GLU- 60 - HN ARG+ 110 2.381% * 0.0145% (0.03 0.02 0.02) = 0.014%
HB VAL 97 - HN ARG+ 110 2.381% * 0.0139% (0.03 0.02 0.58) = 0.014%
QG MET 96 - HN ARG+ 110 2.381% * 0.0127% (0.03 0.02 0.02) = 0.013%
HG3 MET 46 - HN ARG+ 110 2.381% * 0.0114% (0.03 0.02 0.02) = 0.011%
HB3 LYS+ 34 - HN ARG+ 110 2.381% * 0.0101% (0.02 0.02 0.02) = 0.010%
HG3 GLN 49 - HN ARG+ 110 2.381% * 0.0094% (0.02 0.02 0.02) = 0.009%
HB ILE 9 - HN ARG+ 110 2.381% * 0.0075% (0.02 0.02 0.02) = 0.007%
QG MET 102 - HN ARG+ 110 2.381% * 0.0057% (0.01 0.02 0.02) = 0.006%
HB2 GLU- 19 - HN ARG+ 110 2.381% * 0.0037% (0.01 0.02 0.02) = 0.004%
HB3 MET 26 - HN ARG+ 110 2.381% * 0.0026% (0.01 0.02 0.02) = 0.003%
Peak 1515 (3.83, 8.38, 122.86 ppm):
15 chemical-shift based assignments, quality = 0.481, support = 1.04, residual support = 1.44:
QB SER 103 - HN ASP- 104 6.667% * 79.2588% (0.44 1.31 1.81) = 79.259% kept
QB SER 113 - HN LEU 50 6.667% * 8.3735% (0.76 0.08 0.02) = 8.373% kept
HA1 GLY 64 - HN LEU 50 6.667% * 1.8099% (0.66 0.02 0.02) = 1.810% kept
QB SER 113 - HN ASP- 104 6.667% * 1.7623% (0.64 0.02 0.02) = 1.762% kept
HA LEU 31 - HN LEU 50 6.667% * 1.6708% (0.61 0.02 0.02) = 1.671% kept
HA1 GLY 64 - HN ASP- 104 6.667% * 1.5321% (0.56 0.02 0.02) = 1.532% kept
QB SER 103 - HN LEU 50 6.667% * 1.4332% (0.52 0.02 0.02) = 1.433% kept
HA LEU 31 - HN ASP- 104 6.667% * 1.4143% (0.52 0.02 0.02) = 1.414% kept
HD2 PRO 17 - HN LEU 50 6.667% * 1.2655% (0.46 0.02 0.02) = 1.266% kept
HD2 PRO 17 - HN ASP- 104 6.667% * 1.0713% (0.39 0.02 0.02) = 1.071% kept
QB SER 113 - HN ARG+ 110 6.667% * 0.1029% (0.04 0.02 0.02) = 0.103%
HA1 GLY 64 - HN ARG+ 110 6.667% * 0.0895% (0.03 0.02 0.02) = 0.089%
HA LEU 31 - HN ARG+ 110 6.667% * 0.0826% (0.03 0.02 0.02) = 0.083%
QB SER 103 - HN ARG+ 110 6.667% * 0.0709% (0.03 0.02 0.02) = 0.071%
HD2 PRO 17 - HN ARG+ 110 6.667% * 0.0626% (0.02 0.02 0.02) = 0.063%
Peak 1516 (7.33, 7.95, 114.64 ppm):
5 chemical-shift based assignments, quality = 0.248, support = 3.8, residual support = 90.2:
O HD22 ASN 12 - HD21 ASN 12 20.000% * 68.2212% (0.21 10.0 3.90 127.28) = 68.221% kept
HN THR 14 - HD21 ASN 12 20.000% * 22.1347% (0.29 1.0 4.71 14.89) = 22.135% kept
HN VAL 38 - HD21 ASN 12 20.000% * 8.2307% (0.45 1.0 1.11 0.74) = 8.231% kept
HN THR 41 - HD21 ASN 12 20.000% * 1.3511% (0.50 1.0 0.16 1.60) = 1.351% kept
QE PHE 16 - HD21 ASN 12 20.000% * 0.0623% (0.19 1.0 0.02 0.19) = 0.062%
Peak 1517 (2.82, 7.95, 114.64 ppm):
1 chemical-shift based assignment, quality = 0.465, support = 5.02, residual support = 127.3:
O HB3 ASN 12 - HD21 ASN 12 100.000% *100.0000% (0.46 10.0 5.02 127.28) = 100.000% kept
Peak 1518 (0.68, 7.95, 114.64 ppm):
8 chemical-shift based assignments, quality = 0.223, support = 6.01, residual support = 22.3:
QG1 VAL 82 - HD21 ASN 12 12.500% * 69.0807% (0.27 7.22 28.00) = 69.081% kept
QG2 THR 10 - HD21 ASN 12 12.500% * 21.9182% (0.14 4.40 13.33) = 21.918% kept
QD1 LEU 31 - HD21 ASN 12 12.500% * 4.5059% (0.17 0.73 0.58) = 4.506% kept
QG2 VAL 4 - HD21 ASN 12 12.500% * 2.4329% (0.08 0.87 0.23) = 2.433% kept
QD1 ILE 48 - HD21 ASN 12 12.500% * 0.9787% (0.11 0.24 0.13) = 0.979%
QD1 LEU 57 - HD21 ASN 12 12.500% * 0.9638% (0.08 0.34 0.02) = 0.964%
QG2 VAL 73 - HD21 ASN 12 12.500% * 0.0637% (0.09 0.02 0.02) = 0.064%
QD1 ILE 79 - HD21 ASN 12 12.500% * 0.0561% (0.08 0.02 0.02) = 0.056%
Peak 1519 (3.09, 7.95, 114.64 ppm):
4 chemical-shift based assignments, quality = 0.415, support = 4.82, residual support = 122.2:
O HB2 ASN 12 - HD21 ASN 12 25.000% * 96.0138% (0.42 10.0 4.99 127.28) = 96.014% kept
HB2 PHE 91 - HD21 ASN 12 25.000% * 3.3523% (0.33 1.0 0.90 1.08) = 3.352% kept
HD2 ARG+ 47 - HD21 ASN 12 25.000% * 0.5984% (0.31 1.0 0.17 0.02) = 0.598%
HE2 LYS+ 34 - HD21 ASN 12 25.000% * 0.0355% (0.16 1.0 0.02 0.02) = 0.035%
Peak 1520 (7.95, 7.95, 114.64 ppm):
1 diagonal assignment:
HD21 ASN 12 - HD21 ASN 12 (0.14) kept
Peak 1521 (2.19, 7.95, 114.64 ppm):
12 chemical-shift based assignments, quality = 0.448, support = 2.61, residual support = 4.84:
HB2 MET 26 - HD21 ASN 12 8.333% * 20.4388% (0.50 3.45 9.03) = 20.439% kept
HG LEU 68 - HD21 ASN 12 8.333% * 17.5514% (0.50 2.96 6.42) = 17.551% kept
HB2 LEU 68 - HD21 ASN 12 8.333% * 16.6957% (0.49 2.91 6.42) = 16.696% kept
QG GLU- 89 - HD21 ASN 12 8.333% * 13.5697% (0.50 2.29 1.63) = 13.570% kept
HG3 GLU- 36 - HD21 ASN 12 8.333% * 9.0599% (0.31 2.52 3.14) = 9.060% kept
HB2 GLU- 36 - HD21 ASN 12 8.333% * 7.9580% (0.23 2.99 3.14) = 7.958% kept
HG2 GLU- 3 - HD21 ASN 12 8.333% * 6.4333% (0.50 1.09 0.26) = 6.433% kept
QG GLU- 101 - HD21 ASN 12 8.333% * 4.5339% (0.45 0.85 0.02) = 4.534% kept
HG3 GLU- 19 - HD21 ASN 12 8.333% * 1.6409% (0.49 0.29 0.67) = 1.641% kept
HG2 PRO 23 - HD21 ASN 12 8.333% * 1.0380% (0.11 0.79 0.83) = 1.038% kept
HB ILE 48 - HD21 ASN 12 8.333% * 0.9811% (0.13 0.66 0.13) = 0.981%
QG GLU- 98 - HD21 ASN 12 8.333% * 0.0992% (0.42 0.02 0.02) = 0.099%
Peak 1522 (4.81, 7.95, 114.64 ppm):
2 chemical-shift based assignments, quality = 0.301, support = 3.27, residual support = 79.4:
HA ASN 12 - HD21 ASN 12 50.000% * 61.4505% (0.21 4.50 127.28) = 61.450% kept
HA GLN 49 - HD21 ASN 12 50.000% * 38.5495% (0.45 1.29 3.09) = 38.550% kept
Peak 1523 (7.19, 7.95, 114.64 ppm):
3 chemical-shift based assignments, quality = 0.409, support = 1.02, residual support = 0.903:
HD1 TRP 117 - HD21 ASN 12 33.333% * 47.6862% (0.49 0.99 0.77) = 47.686% kept
QD PHE 91 - HD21 ASN 12 33.333% * 42.2922% (0.38 1.11 1.08) = 42.292% kept
HH2 TRP 117 - HD21 ASN 12 33.333% * 10.0216% (0.14 0.72 0.77) = 10.022% kept
Peak 1524 (6.91, 7.95, 114.64 ppm):
4 chemical-shift based assignments, quality = 0.372, support = 3.0, residual support = 7.1:
HN GLY 59 - HD21 ASN 12 25.000% * 50.5460% (0.38 3.66 7.40) = 50.546% kept
HD22 ASN 88 - HD21 ASN 12 25.000% * 39.1373% (0.42 2.59 8.46) = 39.137% kept
QD TYR 22 - HD21 ASN 12 25.000% * 7.1001% (0.14 1.41 0.58) = 7.100% kept
QD TYR 77 - HD21 ASN 12 25.000% * 3.2166% (0.09 1.02 0.19) = 3.217% kept
Peak 1525 (8.35, 7.95, 114.64 ppm):
10 chemical-shift based assignments, quality = 0.425, support = 3.61, residual support = 15.7:
HN THR 11 - HD21 ASN 12 10.000% * 40.3043% (0.50 5.25 29.93) = 40.304% kept
HN ASN 88 - HD21 ASN 12 10.000% * 23.9122% (0.46 3.35 8.46) = 23.912% kept
HN ASP- 83 - HD21 ASN 12 10.000% * 14.2245% (0.31 3.03 11.13) = 14.224% kept
HN GLU- 3 - HD21 ASN 12 10.000% * 8.3866% (0.42 1.30 0.26) = 8.387% kept
HN ASP- 112 - HD21 ASN 12 10.000% * 5.3661% (0.31 1.14 0.02) = 5.366% kept
HN GLU- 101 - HD21 ASN 12 10.000% * 4.4453% (0.31 0.95 0.02) = 4.445% kept
HN VAL 4 - HD21 ASN 12 10.000% * 3.1033% (0.13 1.61 0.23) = 3.103% kept
HN ASP- 105 - HD21 ASN 12 10.000% * 0.1429% (0.46 0.02 0.02) = 0.143%
HN ASP- 104 - HD21 ASN 12 10.000% * 0.0877% (0.29 0.02 0.02) = 0.088%
HN GLN 56 - HD21 ASN 12 10.000% * 0.0271% (0.09 0.02 0.02) = 0.027%
Peak 1526 (2.45, 7.95, 114.64 ppm):
5 chemical-shift based assignments, quality = 0.378, support = 2.75, residual support = 9.47:
HB3 ASP- 83 - HD21 ASN 12 20.000% * 70.9395% (0.46 2.87 11.13) = 70.939% kept
HG3 MET 26 - HD21 ASN 12 20.000% * 17.0537% (0.09 3.64 9.03) = 17.054% kept
HB3 ASP- 90 - HD21 ASN 12 20.000% * 11.6677% (0.29 0.77 0.31) = 11.668% kept
HB3 ASP- 54 - HD21 ASN 12 20.000% * 0.2200% (0.21 0.02 0.02) = 0.220%
QB ASP- 15 - HD21 ASN 12 20.000% * 0.1191% (0.11 0.02 0.02) = 0.119%
Peak 1527 (7.09, 7.95, 114.64 ppm):
2 chemical-shift based assignments, quality = 0.353, support = 0.02, residual support = 0.02:
QD TYR 107 - HD21 ASN 12 50.000% * 77.0102% (0.42 0.02 0.02) = 77.010% kept
HD22 ASN 29 - HD21 ASN 12 50.000% * 22.9898% (0.13 0.02 0.02) = 22.990% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1528 (7.80, 7.95, 114.64 ppm):
3 chemical-shift based assignments, quality = 0.365, support = 1.75, residual support = 2.47:
HN LEU 37 - HD21 ASN 12 33.333% * 74.5191% (0.45 1.62 2.26) = 74.519% kept
HN GLU- 36 - HD21 ASN 12 33.333% * 24.9410% (0.11 2.18 3.14) = 24.941% kept
HN SER 45 - HD21 ASN 12 33.333% * 0.5399% (0.27 0.02 0.02) = 0.540%
Peak 1529 (3.92, 7.95, 114.64 ppm):
8 chemical-shift based assignments, quality = 0.389, support = 1.88, residual support = 3.16:
HB3 SER 27 - HD21 ASN 12 12.500% * 44.4108% (0.40 2.92 5.94) = 44.411% kept
HD3 PRO 23 - HD21 ASN 12 12.500% * 21.0828% (0.50 1.12 0.83) = 21.083% kept
HA2 GLY 76 - HD21 ASN 12 12.500% * 13.2281% (0.50 0.70 0.41) = 13.228% kept
HA GLU- 36 - HD21 ASN 12 12.500% * 8.3191% (0.11 1.97 3.14) = 8.319% kept
QA GLY 86 - HD21 ASN 12 12.500% * 4.9431% (0.40 0.33 0.02) = 4.943% kept
HA VAL 38 - HD21 ASN 12 12.500% * 4.3065% (0.13 0.91 0.74) = 4.307% kept
QA GLY 87 - HD21 ASN 12 12.500% * 3.6345% (0.10 0.97 0.02) = 3.635% kept
HA LYS+ 33 - HD21 ASN 12 12.500% * 0.0751% (0.10 0.02 0.02) = 0.075%
Peak 1530 (7.95, 7.33, 114.54 ppm):
2 chemical-shift based assignments, quality = 0.242, support = 3.7, residual support = 119.3:
O T HD21 ASN 12 - HD22 ASN 12 50.000% * 93.6769% (0.23 10.0 10.00 3.90 127.28) = 93.677% kept
HN TRP 117 - HD22 ASN 12 50.000% * 6.3231% (0.41 1.0 1.00 0.75 0.77) = 6.323% kept
Peak 1531 (8.34, 7.33, 114.54 ppm):
11 chemical-shift based assignments, quality = 0.337, support = 2.43, residual support = 8.08:
T HN ASP- 83 - HD22 ASN 12 9.091% * 48.7824% (0.43 10.00 2.78 11.13) = 48.782% kept
T HN VAL 39 - HD22 ASN 12 9.091% * 18.4720% (0.16 10.00 2.34 2.04) = 18.472% kept
T HN LEU 28 - HD22 ASN 12 9.091% * 14.5138% (0.20 10.00 1.32 0.30) = 14.514% kept
HN ASN 88 - HD22 ASN 12 9.091% * 6.5860% (0.39 1.00 2.98 8.46) = 6.586% kept
HN THR 11 - HD22 ASN 12 9.091% * 5.5703% (0.27 1.00 3.73 29.93) = 5.570% kept
HN GLU- 3 - HD22 ASN 12 9.091% * 2.3211% (0.42 1.00 0.98 0.26) = 2.321% kept
HN GLU- 101 - HD22 ASN 12 9.091% * 2.0688% (0.43 1.00 0.85 0.02) = 2.069% kept
HN ASP- 112 - HD22 ASN 12 9.091% * 1.6040% (0.43 1.00 0.66 0.02) = 1.604% kept
HN ASP- 105 - HD22 ASN 12 9.091% * 0.0441% (0.39 1.00 0.02 0.02) = 0.044%
HN GLN 56 - HD22 ASN 12 9.091% * 0.0299% (0.27 1.00 0.02 0.02) = 0.030%
HN ASP- 104 - HD22 ASN 12 9.091% * 0.0076% (0.07 1.00 0.02 0.02) = 0.008%
Peak 1532 (7.33, 7.33, 114.54 ppm):
1 diagonal assignment:
HD22 ASN 12 - HD22 ASN 12 (0.15) kept
Peak 1533 (2.83, 7.33, 114.54 ppm):
1 chemical-shift based assignment, quality = 0.266, support = 3.89, residual support = 127.3:
O HB3 ASN 12 - HD22 ASN 12 100.000% *100.0000% (0.27 10.0 3.89 127.28) = 100.000% kept
Peak 1534 (0.68, 7.33, 114.54 ppm):
5 chemical-shift based assignments, quality = 0.169, support = 3.98, residual support = 19.3:
QG1 VAL 82 - HD22 ASN 12 20.000% * 56.4181% (0.20 5.00 28.00) = 56.418% kept
QG2 THR 10 - HD22 ASN 12 20.000% * 25.7690% (0.12 3.79 13.33) = 25.769% kept
QD1 LEU 31 - HD22 ASN 12 20.000% * 11.0190% (0.18 1.06 0.58) = 11.019% kept
QD1 ILE 48 - HD22 ASN 12 20.000% * 6.7257% (0.12 0.96 0.13) = 6.726% kept
QG2 VAL 73 - HD22 ASN 12 20.000% * 0.0681% (0.06 0.02 0.02) = 0.068%
Peak 1535 (8.01, 7.33, 114.54 ppm):
4 chemical-shift based assignments, quality = 0.235, support = 0.963, residual support = 0.828:
T HN ALA 65 - HD22 ASN 12 25.000% * 88.7035% (0.21 10.00 1.02 0.89) = 88.704% kept
HN LYS+ 109 - HD22 ASN 12 25.000% * 9.5161% (0.42 1.00 0.55 0.42) = 9.516% kept
HN ALA 24 - HD22 ASN 12 25.000% * 1.6591% (0.35 1.00 0.12 0.02) = 1.659% kept
HN ASP- 44 - HD22 ASN 12 25.000% * 0.1214% (0.15 1.00 0.02 0.02) = 0.121%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1536 (2.20, 7.33, 114.54 ppm):
12 chemical-shift based assignments, quality = 0.339, support = 2.22, residual support = 4.75:
HB2 MET 26 - HD22 ASN 12 8.333% * 20.8958% (0.37 3.24 9.03) = 20.896% kept
HG LEU 68 - HD22 ASN 12 8.333% * 16.4678% (0.37 2.56 6.42) = 16.468% kept
HB2 LEU 68 - HD22 ASN 12 8.333% * 14.4820% (0.32 2.59 6.42) = 14.482% kept
HG3 GLU- 36 - HD22 ASN 12 8.333% * 13.7047% (0.39 1.98 3.14) = 13.705% kept
QG GLU- 89 - HD22 ASN 12 8.333% * 12.3285% (0.37 1.91 1.63) = 12.329% kept
HG2 GLU- 3 - HD22 ASN 12 8.333% * 6.4646% (0.39 0.93 0.26) = 6.465% kept
QG GLU- 101 - HD22 ASN 12 8.333% * 4.3384% (0.27 0.93 0.02) = 4.338% kept
HB2 GLU- 36 - HD22 ASN 12 8.333% * 3.4283% (0.09 2.25 3.14) = 3.428% kept
HG3 GLU- 19 - HD22 ASN 12 8.333% * 3.0397% (0.32 0.54 0.67) = 3.040% kept
HG2 PRO 23 - HD22 ASN 12 8.333% * 2.4078% (0.21 0.64 0.83) = 2.408% kept
HG2 GLN 49 - HD22 ASN 12 8.333% * 2.3613% (0.12 1.10 3.09) = 2.361% kept
QG GLU- 98 - HD22 ASN 12 8.333% * 0.0811% (0.23 0.02 0.02) = 0.081%
Peak 1537 (6.92, 7.33, 114.54 ppm):
4 chemical-shift based assignments, quality = 0.324, support = 2.22, residual support = 5.87:
HD22 ASN 88 - HD22 ASN 12 25.000% * 49.0408% (0.43 2.40 8.46) = 49.041% kept
HN GLY 59 - HD22 ASN 12 25.000% * 21.6358% (0.14 3.36 7.40) = 21.636% kept
QD TYR 22 - HD22 ASN 12 25.000% * 16.4687% (0.32 1.09 0.58) = 16.469% kept
QD TYR 77 - HD22 ASN 12 25.000% * 12.8547% (0.25 1.09 0.19) = 12.855% kept
Peak 1538 (2.44, 7.33, 114.54 ppm):
2 chemical-shift based assignments, quality = 0.334, support = 3.05, residual support = 10.0:
HG3 MET 26 - HD22 ASN 12 50.000% * 52.6258% (0.32 3.34 9.03) = 52.626% kept
HB3 ASP- 83 - HD22 ASN 12 50.000% * 47.3742% (0.35 2.73 11.13) = 47.374% kept
Peak 1539 (4.28, 7.33, 114.54 ppm):
6 chemical-shift based assignments, quality = 0.268, support = 1.77, residual support = 3.05:
HB2 SER 27 - HD22 ASN 12 16.667% * 49.5709% (0.18 3.10 5.94) = 49.571% kept
HA LEU 35 - HD22 ASN 12 16.667% * 21.1589% (0.41 0.58 0.26) = 21.159% kept
HA THR 111 - HD22 ASN 12 16.667% * 12.8792% (0.38 0.38 0.02) = 12.879% kept
HA LYS+ 109 - HD22 ASN 12 16.667% * 11.5095% (0.30 0.43 0.42) = 11.509% kept
HA LEU 71 - HD22 ASN 12 16.667% * 4.1065% (0.18 0.26 0.02) = 4.106% kept
HB THR 62 - HD22 ASN 12 16.667% * 0.7751% (0.44 0.02 0.02) = 0.775%
Peak 1540 (7.19, 7.33, 114.54 ppm):
3 chemical-shift based assignments, quality = 0.345, support = 0.742, residual support = 0.882:
HD1 TRP 117 - HD22 ASN 12 33.333% * 53.6486% (0.44 0.73 0.77) = 53.649% kept
QD PHE 91 - HD22 ASN 12 33.333% * 35.4933% (0.28 0.75 1.08) = 35.493% kept
HH2 TRP 117 - HD22 ASN 12 33.333% * 10.8581% (0.09 0.75 0.77) = 10.858% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1541 (3.08, 7.33, 114.54 ppm):
5 chemical-shift based assignments, quality = 0.433, support = 3.74, residual support = 123.1:
O HB2 ASN 12 - HD22 ASN 12 20.000% * 96.6905% (0.44 10.0 3.85 127.28) = 96.691% kept
HB2 PHE 91 - HD22 ASN 12 20.000% * 2.6797% (0.40 1.0 0.60 1.08) = 2.680% kept
HE2 LYS+ 34 - HD22 ASN 12 20.000% * 0.5130% (0.27 1.0 0.17 0.02) = 0.513%
HD2 ARG+ 47 - HD22 ASN 12 20.000% * 0.0869% (0.39 1.0 0.02 0.02) = 0.087%
HB2 TYR 107 - HD22 ASN 12 20.000% * 0.0299% (0.14 1.0 0.02 0.02) = 0.030%
Peak 1542 (4.65, 9.13, 124.51 ppm):
14 chemical-shift based assignments, quality = 0.393, support = 3.95, residual support = 16.8:
O HA ARG+ 47 - HN ILE 48 7.143% * 40.5221% (0.08 10.0 7.69 35.26) = 40.522% kept
HA PRO 17 - HN ILE 9 7.143% * 26.0287% (0.83 1.0 1.22 0.45) = 26.029% kept
HA MET 18 - HN ILE 9 7.143% * 11.9068% (0.17 1.0 2.65 13.95) = 11.907% kept
HA ARG+ 47 - HN ILE 9 7.143% * 7.8211% (0.99 1.0 0.31 0.82) = 7.821% kept
HA LEU 61 - HN ILE 48 7.143% * 4.8240% (0.07 1.0 2.65 13.12) = 4.824% kept
HA LEU 61 - HN ILE 9 7.143% * 4.5550% (0.89 1.0 0.20 0.02) = 4.555% kept
HA PRO 17 - HN ILE 48 7.143% * 2.6771% (0.07 1.0 1.58 0.02) = 2.677% kept
HA MET 18 - HN ILE 48 7.143% * 0.6923% (0.01 1.0 1.95 1.13) = 0.692%
HA SER 67 - HN ILE 9 7.143% * 0.4597% (0.89 1.0 0.02 0.21) = 0.460%
HA ASP- 15 - HN ILE 9 7.143% * 0.3521% (0.68 1.0 0.02 0.02) = 0.352%
HA THR 42 - HN ILE 9 7.143% * 0.0898% (0.17 1.0 0.02 0.02) = 0.090%
HA SER 67 - HN ILE 48 7.143% * 0.0364% (0.07 1.0 0.02 0.02) = 0.036%
HA ASP- 15 - HN ILE 48 7.143% * 0.0279% (0.05 1.0 0.02 0.02) = 0.028%
HA THR 42 - HN ILE 48 7.143% * 0.0071% (0.01 1.0 0.02 0.02) = 0.007%
Peak 1543 (6.92, 8.92, 125.25 ppm):
4 chemical-shift based assignments, quality = 0.671, support = 4.15, residual support = 18.0:
QD TYR 22 - HN LEU 7 25.000% * 55.1717% (0.59 5.99 26.15) = 55.172% kept
HD22 ASN 88 - HN LEU 7 25.000% * 28.6400% (0.97 1.89 1.65) = 28.640% kept
QD TYR 77 - HN LEU 7 25.000% * 14.1947% (0.43 2.08 21.45) = 14.195% kept
HN GLY 59 - HN LEU 7 25.000% * 1.9935% (0.40 0.32 0.69) = 1.993% kept
Peak 1544 (8.52, 8.92, 125.25 ppm):
4 chemical-shift based assignments, quality = 0.517, support = 5.55, residual support = 23.7:
HN TYR 22 - HN LEU 7 25.000% * 89.4812% (0.55 6.11 26.15) = 89.481% kept
HN GLU- 60 - HN LEU 7 25.000% * 5.9378% (0.24 0.92 4.07) = 5.938% kept
HN LEU 68 - HN LEU 7 25.000% * 4.3490% (0.27 0.60 0.48) = 4.349% kept
HN ASN 12 - HN LEU 7 25.000% * 0.2319% (0.43 0.02 0.02) = 0.232%
Peak 1545 (9.24, 8.92, 125.25 ppm):
3 chemical-shift based assignments, quality = 0.924, support = 5.96, residual support = 30.7:
HN ASP- 6 - HN LEU 7 33.333% * 54.1857% (0.93 7.55 44.25) = 54.186% kept
HN GLY 76 - HN LEU 7 33.333% * 33.8502% (0.89 4.93 19.54) = 33.850% kept
HN HIS 80 - HN LEU 7 33.333% * 11.9641% (0.96 1.62 0.84) = 11.964% kept
Peak 1546 (8.87, 9.24, 123.98 ppm):
2 chemical-shift based assignments, quality = 0.445, support = 3.85, residual support = 40.5:
T HN TYR 5 - HN ASP- 6 50.000% * 96.1266% (0.44 10.00 3.99 42.14) = 96.127% kept
HN MET 18 - HN ASP- 6 50.000% * 3.8734% (0.68 1.00 0.51 0.02) = 3.873% kept
Peak 1547 (8.36, 8.86, 123.64 ppm):
10 chemical-shift based assignments, quality = 0.802, support = 3.21, residual support = 13.7:
T HN THR 11 - HN TYR 5 10.000% * 66.8423% (0.99 10.00 2.27 2.56) = 66.842% kept
T HN VAL 4 - HN TYR 5 10.000% * 25.3107% (0.38 10.00 5.97 47.09) = 25.311% kept
HN GLU- 3 - HN TYR 5 10.000% * 6.4434% (0.69 1.00 2.78 0.63) = 6.443% kept
HN ASP- 104 - HN TYR 5 10.000% * 0.7378% (0.73 1.00 0.30 0.02) = 0.738%
HN LEU 50 - HN TYR 5 10.000% * 0.3066% (0.20 1.00 0.46 0.54) = 0.307%
HN ASP- 83 - HN TYR 5 10.000% * 0.1908% (0.45 1.00 0.13 0.02) = 0.191%
HN ASP- 105 - HN TYR 5 10.000% * 0.0540% (0.80 1.00 0.02 0.02) = 0.054%
HN ASN 88 - HN TYR 5 10.000% * 0.0540% (0.80 1.00 0.02 0.11) = 0.054%
HN ASP- 112 - HN TYR 5 10.000% * 0.0302% (0.45 1.00 0.02 0.02) = 0.030%
HN GLU- 101 - HN TYR 5 10.000% * 0.0302% (0.45 1.00 0.02 0.02) = 0.030%
Peak 1548 (8.15, 8.86, 123.64 ppm):
8 chemical-shift based assignments, quality = 0.484, support = 3.49, residual support = 2.82:
HN GLY 25 - HN TYR 5 12.500% * 66.3911% (0.31 4.92 4.24) = 66.391% kept
HN SER 113 - HN TYR 5 12.500% * 30.2617% (0.92 0.75 0.02) = 30.262% kept
HN ALA 116 - HN TYR 5 12.500% * 0.8665% (0.99 0.02 0.02) = 0.866%
HN GLY 108 - HN TYR 5 12.500% * 0.8326% (0.22 0.09 0.02) = 0.833%
HN TYR 107 - HN TYR 5 12.500% * 0.7000% (0.80 0.02 0.02) = 0.700%
HN TYR 100 - HN TYR 5 12.500% * 0.6005% (0.69 0.02 0.02) = 0.600%
HN LYS+ 99 - HN TYR 5 12.500% * 0.1946% (0.22 0.02 0.02) = 0.195%
HN MET 96 - HN TYR 5 12.500% * 0.1531% (0.18 0.02 0.02) = 0.153%
Peak 1549 (7.99, 8.86, 123.64 ppm):
4 chemical-shift based assignments, quality = 0.679, support = 6.46, residual support = 43.1:
T HN ALA 24 - HN TYR 5 25.000% * 86.3431% (0.69 10.00 7.27 49.93) = 86.343% kept
HN LYS+ 109 - HN TYR 5 25.000% * 5.4412% (0.45 1.00 1.93 0.25) = 5.441% kept
HD21 ASN 12 - HN TYR 5 25.000% * 4.2911% (0.57 1.00 1.21 0.14) = 4.291% kept
HN ALA 65 - HN TYR 5 25.000% * 3.9245% (0.95 1.00 0.66 0.02) = 3.925% kept
Peak 1550 (8.01, 8.37, 123.75 ppm):
4 chemical-shift based assignments, quality = 0.821, support = 3.41, residual support = 11.0:
T HN LYS+ 109 - HN VAL 4 25.000% * 50.2975% (0.88 10.00 1.82 2.66) = 50.297% kept
T HN ALA 24 - HN VAL 4 25.000% * 48.2815% (0.77 10.00 5.14 20.09) = 48.282% kept
HN ALA 65 - HN VAL 4 25.000% * 1.4055% (0.50 1.00 0.89 0.13) = 1.406% kept
HN ASP- 44 - HN VAL 4 25.000% * 0.0155% (0.25 1.00 0.02 0.02) = 0.015%
Peak 1551 (8.10, 8.34, 125.55 ppm):
8 chemical-shift based assignments, quality = 0.62, support = 2.36, residual support = 10.3:
T HN THR 2 - HN GLU- 3 12.500% * 63.3696% (0.61 10.00 3.09 15.57) = 63.370% kept
T HN THR 106 - HN GLU- 3 12.500% * 32.3529% (0.68 10.00 0.92 1.12) = 32.353% kept
HN GLY 25 - HN GLU- 3 12.500% * 2.6507% (0.13 1.00 3.79 4.12) = 2.651% kept
HN LEU 71 - HN GLU- 3 12.500% * 1.2432% (0.63 1.00 0.38 0.02) = 1.243% kept
HN LYS+ 119 - HN GLU- 3 12.500% * 0.2137% (0.55 1.00 0.08 0.02) = 0.214%
HN GLU- 8 - HN GLU- 3 12.500% * 0.1300% (0.33 1.00 0.08 0.02) = 0.130%
HN ASP- 54 - HN GLU- 3 12.500% * 0.0290% (0.28 1.00 0.02 0.02) = 0.029%
HN ASP- 30 - HN GLU- 3 12.500% * 0.0109% (0.11 1.00 0.02 0.02) = 0.011%
Peak 1552 (4.55, 8.34, 125.55 ppm):
7 chemical-shift based assignments, quality = 0.457, support = 1.19, residual support = 0.485:
HB THR 10 - HN GLU- 3 14.286% * 40.0620% (0.68 1.27 0.85) = 40.062% kept
HA SER 45 - HN GLU- 3 14.286% * 22.6321% (0.36 1.35 0.46) = 22.632% kept
HA LYS+ 20 - HN GLU- 3 14.286% * 17.9766% (0.33 1.16 0.19) = 17.977% kept
HA PRO 23 - HN GLU- 3 14.286% * 10.2434% (0.17 1.29 0.02) = 10.243% kept
HA PHE 91 - HN GLU- 3 14.286% * 6.6220% (0.39 0.37 0.02) = 6.622% kept
HA THR 41 - HN GLU- 3 14.286% * 1.8617% (0.12 0.33 0.02) = 1.862% kept
HA TYR 100 - HN GLU- 3 14.286% * 0.6022% (0.65 0.02 0.02) = 0.602%
Peak 1553 (6.91, 8.34, 123.76 ppm):
4 chemical-shift based assignments, quality = 0.781, support = 2.11, residual support = 6.28:
HD22 ASN 88 - HN ASP- 83 25.000% * 98.7091% (0.79 2.13 6.36) = 98.709% kept
HN GLY 59 - HN ASP- 83 25.000% * 0.7090% (0.61 0.02 0.02) = 0.709%
QD TYR 22 - HN ASP- 83 25.000% * 0.3521% (0.30 0.02 0.02) = 0.352%
QD TYR 77 - HN ASP- 83 25.000% * 0.2298% (0.20 0.02 0.02) = 0.230%
Peak 1554 (8.69, 8.35, 109.39 ppm):
2 chemical-shift based assignments, quality = 0.955, support = 5.67, residual support = 11.3:
HN ALA 81 - HN THR 11 50.000% * 66.5787% (0.94 6.87 15.45) = 66.579% kept
HN SER 67 - HN THR 11 50.000% * 33.4213% (0.99 3.29 2.98) = 33.421% kept
Peak 1555 (8.87, 8.35, 109.39 ppm):
2 chemical-shift based assignments, quality = 0.53, support = 2.32, residual support = 2.6:
T HN TYR 5 - HN THR 11 50.000% * 83.2097% (0.48 10.00 2.27 2.56) = 83.210% kept
HN MET 18 - HN THR 11 50.000% * 16.7903% (0.76 1.00 2.57 2.78) = 16.790% kept
Peak 1556 (7.96, 8.50, 116.80 ppm):
2 chemical-shift based assignments, quality = 0.648, support = 6.23, residual support = 124.1:
T HD21 ASN 12 - HN ASN 12 50.000% * 97.4738% (0.65 10.00 6.37 127.28) = 97.474% kept
HN TRP 117 - HN ASN 12 50.000% * 2.5262% (0.71 1.00 0.47 0.77) = 2.526% kept
Peak 1557 (8.33, 7.96, 114.55 ppm):
10 chemical-shift based assignments, quality = 0.465, support = 2.88, residual support = 9.76:
HN ASP- 83 - HD21 ASN 12 10.000% * 23.0522% (0.59 3.03 11.13) = 23.052% kept
HN ASN 88 - HD21 ASN 12 10.000% * 19.6325% (0.46 3.35 8.46) = 19.633% kept
HN THR 11 - HD21 ASN 12 10.000% * 18.0801% (0.27 5.25 29.93) = 18.080% kept
HN LEU 28 - HD21 ASN 12 10.000% * 11.1711% (0.36 2.40 0.30) = 11.171% kept
HN ASP- 112 - HD21 ASN 12 10.000% * 8.6962% (0.59 1.14 0.02) = 8.696% kept
HN GLU- 3 - HD21 ASN 12 10.000% * 8.6374% (0.52 1.30 0.26) = 8.637% kept
HN GLU- 101 - HD21 ASN 12 10.000% * 7.2041% (0.59 0.95 0.02) = 7.204% kept
HN VAL 39 - HD21 ASN 12 10.000% * 3.2917% (0.31 0.81 2.04) = 3.292% kept
HN GLN 56 - HD21 ASN 12 10.000% * 0.1174% (0.46 0.02 0.02) = 0.117%
HN ASP- 105 - HD21 ASN 12 10.000% * 0.1174% (0.46 0.02 0.02) = 0.117%
Peak 1558 (8.33, 7.34, 114.66 ppm):
11 chemical-shift based assignments, quality = 0.418, support = 2.23, residual support = 5.37:
T HN ASP- 83 - HD22 ASN 12 9.091% * 34.5882% (0.43 10.00 2.78 11.13) = 34.588% kept
T HN VAL 39 - HD22 ASN 12 9.091% * 33.1582% (0.42 10.00 2.34 2.04) = 33.158% kept
T HN LEU 28 - HD22 ASN 12 9.091% * 23.6261% (0.45 10.00 1.32 0.30) = 23.626% kept
HN ASN 88 - HD22 ASN 12 9.091% * 3.0074% (0.25 1.00 2.98 8.46) = 3.007% kept
HN THR 11 - HD22 ASN 12 9.091% * 1.7203% (0.12 1.00 3.73 29.93) = 1.720% kept
HN GLU- 101 - HD22 ASN 12 9.091% * 1.4669% (0.43 1.00 0.85 0.02) = 1.467% kept
HN GLU- 3 - HD22 ASN 12 9.091% * 1.2273% (0.31 1.00 0.98 0.26) = 1.227% kept
HN ASP- 112 - HD22 ASN 12 9.091% * 1.1373% (0.43 1.00 0.66 0.02) = 1.137% kept
HN GLN 56 - HD22 ASN 12 9.091% * 0.0400% (0.50 1.00 0.02 0.02) = 0.040%
HN ASP- 105 - HD22 ASN 12 9.091% * 0.0202% (0.25 1.00 0.02 0.02) = 0.020%
HN MET 102 - HD22 ASN 12 9.091% * 0.0082% (0.10 1.00 0.02 0.02) = 0.008%
Peak 1559 (8.48, 7.34, 114.66 ppm):
4 chemical-shift based assignments, quality = 0.349, support = 3.43, residual support = 50.6:
HN ASN 12 - HD22 ASN 12 25.000% * 37.8184% (0.29 5.11 127.28) = 37.818% kept
HN GLU- 60 - HD22 ASN 12 25.000% * 27.0658% (0.42 2.58 2.43) = 27.066% kept
HN LEU 68 - HD22 ASN 12 25.000% * 25.6297% (0.40 2.56 6.42) = 25.630% kept
HN GLU- 89 - HD22 ASN 12 25.000% * 9.4861% (0.25 1.49 1.63) = 9.486% kept
Peak 1560 (8.48, 7.96, 114.55 ppm):
6 chemical-shift based assignments, quality = 0.244, support = 4.7, residual support = 76.3:
T HN ASN 12 - HD21 ASN 12 16.667% * 58.8649% (0.18 10.00 6.37 127.28) = 58.865% kept
HN LEU 68 - HD21 ASN 12 16.667% * 13.8298% (0.29 1.00 2.98 6.42) = 13.830% kept
HN GLU- 60 - HD21 ASN 12 16.667% * 12.5538% (0.31 1.00 2.50 2.43) = 12.554% kept
HN GLU- 89 - HD21 ASN 12 16.667% * 10.8169% (0.46 1.00 1.48 1.63) = 10.817% kept
HN LYS+ 69 - HD21 ASN 12 16.667% * 3.8968% (0.17 1.00 1.47 0.02) = 3.897% kept
HN ASP- 15 - HD21 ASN 12 16.667% * 0.0377% (0.12 1.00 0.02 0.02) = 0.038%
Peak 1561 (6.91, 7.96, 114.55 ppm):
4 chemical-shift based assignments, quality = 0.434, support = 2.91, residual support = 6.96:
HN GLY 59 - HD21 ASN 12 25.000% * 45.3171% (0.41 3.66 7.40) = 45.317% kept
HD22 ASN 88 - HD21 ASN 12 25.000% * 41.9154% (0.54 2.59 8.46) = 41.915% kept
QD TYR 22 - HD21 ASN 12 25.000% * 8.6887% (0.20 1.41 0.58) = 8.689% kept
QD TYR 77 - HD21 ASN 12 25.000% * 4.0788% (0.13 1.02 0.19) = 4.079% kept
Peak 1562 (6.91, 7.34, 114.66 ppm):
4 chemical-shift based assignments, quality = 0.378, support = 2.68, residual support = 7.01:
HN GLY 59 - HD22 ASN 12 25.000% * 45.5065% (0.36 3.36 7.40) = 45.506% kept
HD22 ASN 88 - HD22 ASN 12 25.000% * 42.4050% (0.46 2.40 8.46) = 42.405% kept
QD TYR 22 - HD22 ASN 12 25.000% * 7.3112% (0.18 1.09 0.58) = 7.311% kept
QD TYR 77 - HD22 ASN 12 25.000% * 4.7773% (0.12 1.09 0.19) = 4.777% kept
Peak 1563 (4.80, 7.96, 114.55 ppm):
2 chemical-shift based assignments, quality = 0.403, support = 2.6, residual support = 53.7:
HA GLN 49 - HD21 ASN 12 50.000% * 59.2356% (0.60 1.29 3.09) = 59.236% kept
HA ASN 12 - HD21 ASN 12 50.000% * 40.7644% (0.12 4.50 127.28) = 40.764% kept
Peak 1564 (5.10, 9.47, 119.43 ppm):
2 chemical-shift based assignments, quality = 0.672, support = 2.96, residual support = 31.8:
HA MET 46 - HN THR 10 50.000% * 63.8851% (0.78 3.04 30.96) = 63.885% kept
HA THR 11 - HN THR 10 50.000% * 36.1149% (0.48 2.83 33.34) = 36.115% kept
Peak 1565 (8.57, 8.86, 121.01 ppm):
2 chemical-shift based assignments, quality = 0.392, support = 5.28, residual support = 31.8:
T HN GLU- 19 - HN MET 18 50.000% * 96.3585% (0.37 10.00 5.46 33.04) = 96.358% kept
HN GLU- 94 - HN MET 18 50.000% * 3.6415% (0.86 1.00 0.33 0.02) = 3.642% kept
Peak 1566 (8.03, 7.63, 118.84 ppm):
7 chemical-shift based assignments, quality = 0.285, support = 0.514, residual support = 0.152:
HN ASP- 44 - HN PHE 16 14.286% * 40.8079% (0.49 0.27 0.13) = 40.808% kept
HN LEU 35 - HN PHE 16 14.286% * 28.5070% (0.10 0.96 0.16) = 28.507% kept
HN PHE 91 - HN PHE 16 14.286% * 16.2781% (0.08 0.70 0.30) = 16.278% kept
HN LYS+ 92 - HN PHE 16 14.286% * 12.2448% (0.38 0.11 0.02) = 12.245% kept
HN VAL 114 - HN PHE 16 14.286% * 0.9243% (0.15 0.02 0.02) = 0.924%
HN LYS+ 109 - HN PHE 16 14.286% * 0.8326% (0.14 0.02 0.02) = 0.833%
HN ALA 24 - HN PHE 16 14.286% * 0.4053% (0.07 0.02 0.02) = 0.405%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1567 (7.37, 7.63, 118.84 ppm):
3 chemical-shift based assignments, quality = 0.243, support = 3.21, residual support = 78.4:
QE PHE 16 - HN PHE 16 33.333% * 70.2228% (0.22 4.27 111.54) = 70.223% kept
HN LYS+ 66 - HN PHE 16 33.333% * 16.0560% (0.38 0.57 0.26) = 16.056% kept
HD22 ASN 12 - HN PHE 16 33.333% * 13.7212% (0.20 0.91 0.19) = 13.721% kept
Peak 1568 (5.11, 7.32, 110.15 ppm):
2 chemical-shift based assignments, quality = 0.56, support = 3.67, residual support = 7.93:
HA THR 11 - HN THR 14 50.000% * 79.9498% (0.51 4.41 9.88) = 79.950% kept
HA MET 46 - HN THR 14 50.000% * 20.0502% (0.78 0.72 0.17) = 20.050% kept
Peak 1569 (8.42, 8.42, 122.01 ppm):
1 diagonal assignment:
HN ALA 13 - HN ALA 13 (0.97) kept
Peak 1570 (7.05, 9.35, 118.89 ppm):
2 chemical-shift based assignments, quality = 0.521, support = 6.25, residual support = 82.0:
HD22 ASN 29 - HN ASN 29 50.000% * 99.4970% (0.52 6.28 82.42) = 99.497% kept
QD TYR 100 - HN ASN 29 50.000% * 0.5030% (0.83 0.02 0.02) = 0.503%
Peak 1571 (5.19, 8.31, 122.50 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1572 (8.31, 8.31, 122.50 ppm):
1 diagonal assignment:
HN LEU 28 - HN LEU 28 (0.46) kept
Peak 1573 (8.73, 8.59, 124.22 ppm):
2 chemical-shift based assignments, quality = 0.954, support = 8.44, residual support = 59.3:
T HN LYS+ 20 - HN GLU- 19 50.000% * 91.6380% (0.97 10.00 9.01 64.49) = 91.638% kept
HN LYS+ 32 - HN GLU- 19 50.000% * 8.3620% (0.84 1.00 2.11 2.21) = 8.362% kept
Peak 1574 (8.85, 8.59, 124.22 ppm):
3 chemical-shift based assignments, quality = 0.634, support = 5.03, residual support = 29.3:
T HN MET 18 - HN GLU- 19 33.333% * 88.4456% (0.61 10.00 5.46 33.04) = 88.446% kept
HN TYR 5 - HN GLU- 19 33.333% * 11.2050% (0.87 1.00 1.77 0.93) = 11.205% kept
HN THR 62 - HN GLU- 19 33.333% * 0.3493% (0.49 1.00 0.10 0.02) = 0.349%
Peak 1575 (8.58, 8.73, 125.08 ppm):
5 chemical-shift based assignments, quality = 0.902, support = 8.83, residual support = 63.1:
T HN GLU- 19 - HN LYS+ 20 20.000% * 97.8791% (0.92 10.00 9.01 64.49) = 97.879% kept
HN LEU 57 - HN LYS+ 20 20.000% * 1.2081% (0.40 1.00 0.57 0.02) = 1.208% kept
HN GLU- 94 - HN LYS+ 20 20.000% * 0.6718% (0.40 1.00 0.32 0.02) = 0.672%
HN LEU 61 - HN LYS+ 20 20.000% * 0.2250% (0.17 1.00 0.25 0.02) = 0.225%
HN MET 1 - HN LYS+ 20 20.000% * 0.0160% (0.15 1.00 0.02 0.02) = 0.016%
Peak 1576 (8.50, 8.73, 125.08 ppm):
3 chemical-shift based assignments, quality = 0.876, support = 1.11, residual support = 1.57:
HN ASN 12 - HN LYS+ 20 33.333% * 75.6297% (0.92 1.32 1.98) = 75.630% kept
HN LEU 68 - HN LYS+ 20 33.333% * 23.4465% (0.78 0.48 0.29) = 23.446% kept
HN GLU- 60 - HN LYS+ 20 33.333% * 0.9238% (0.74 0.02 0.02) = 0.924%
Peak 1577 (6.50, 8.73, 125.08 ppm):
1 chemical-shift based assignment, quality = 0.936, support = 5.19, residual support = 27.1:
QE TYR 22 - HN LYS+ 20 100.000% *100.0000% (0.94 5.19 27.07) = 100.000% kept
Peak 1578 (5.39, 8.73, 125.08 ppm):
2 chemical-shift based assignments, quality = 0.903, support = 5.16, residual support = 105.4:
HA LYS+ 21 - HN LYS+ 20 50.000% * 85.9305% (0.96 5.74 122.22) = 85.931% kept
HA TYR 5 - HN LYS+ 20 50.000% * 14.0695% (0.55 1.64 2.43) = 14.069% kept
Peak 1579 (6.92, 7.55, 120.06 ppm):
4 chemical-shift based assignments, quality = 0.577, support = 5.2, residual support = 56.9:
QD TYR 22 - HN LYS+ 21 25.000% * 81.9419% (0.58 6.19 69.36) = 81.942% kept
QD TYR 77 - HN LYS+ 21 25.000% * 9.3108% (0.46 0.89 0.23) = 9.311% kept
HD22 ASN 88 - HN LYS+ 21 25.000% * 8.6511% (0.73 0.52 0.02) = 8.651% kept
HN GLY 59 - HN LYS+ 21 25.000% * 0.0963% (0.21 0.02 0.02) = 0.096%
Peak 1580 (6.50, 7.55, 120.06 ppm):
1 chemical-shift based assignment, quality = 0.727, support = 9.04, residual support = 69.4:
QE TYR 22 - HN LYS+ 21 100.000% *100.0000% (0.73 9.04 69.36) = 100.000% kept
Peak 1581 (6.50, 8.54, 121.66 ppm):
1 chemical-shift based assignment, quality = 0.548, support = 7.14, residual support = 159.1:
QE TYR 22 - HN TYR 22 100.000% *100.0000% (0.55 7.14 159.07) = 100.000% kept
Peak 1582 (6.70, 8.00, 125.97 ppm):
2 chemical-shift based assignments, quality = 0.434, support = 5.93, residual support = 48.4:
QD TYR 5 - HN ALA 24 50.000% * 96.9346% (0.44 6.11 49.93) = 96.935% kept
QD PHE 51 - HN ALA 24 50.000% * 3.0654% (0.26 0.33 0.02) = 3.065% kept
Peak 1583 (7.55, 8.54, 121.66 ppm):
1 chemical-shift based assignment, quality = 0.474, support = 8.87, residual support = 69.4:
T HN LYS+ 21 - HN TYR 22 100.000% *100.0000% (0.47 10.00 8.87 69.36) = 100.000% kept
Peak 1584 (8.39, 8.00, 125.97 ppm):
5 chemical-shift based assignments, quality = 0.473, support = 3.33, residual support = 11.9:
T HN VAL 4 - HN ALA 24 20.000% * 57.0226% (0.44 10.00 5.14 20.09) = 57.023% kept
T HN LEU 50 - HN ALA 24 20.000% * 36.8121% (0.54 10.00 1.04 1.07) = 36.812% kept
T HN ARG+ 110 - HN ALA 24 20.000% * 4.7291% (0.35 10.00 0.21 0.02) = 4.729% kept
HN GLU- 98 - HN ALA 24 20.000% * 1.4056% (0.42 1.00 0.52 0.02) = 1.406% kept
HN ASP- 104 - HN ALA 24 20.000% * 0.0307% (0.24 1.00 0.02 0.02) = 0.031%
Peak 1585 (8.00, 7.07, 111.26 ppm):
4 chemical-shift based assignments, quality = 0.767, support = 5.09, residual support = 22.9:
HN ALA 65 - HD22 ASN 29 25.000% * 86.2055% (0.76 1.00 5.83 26.54) = 86.205% kept
HN LYS+ 109 - HD22 ASN 29 25.000% * 7.5482% (0.81 1.00 0.48 0.02) = 7.548% kept
HN ALA 24 - HD22 ASN 29 25.000% * 5.7207% (0.88 1.00 0.34 0.02) = 5.721% kept
T HD21 ASN 12 - HD22 ASN 29 25.000% * 0.5256% (0.14 10.00 0.02 0.02) = 0.526%
Peak 1586 (8.00, 7.50, 111.26 ppm):
4 chemical-shift based assignments, quality = 0.768, support = 5.5, residual support = 23.0:
HN ALA 65 - HD21 ASN 29 25.000% * 86.5715% (0.77 6.29 26.54) = 86.572% kept
HN LYS+ 109 - HD21 ASN 29 25.000% * 6.5245% (0.81 0.45 0.02) = 6.524% kept
HN ALA 24 - HD21 ASN 29 25.000% * 5.6745% (0.88 0.36 0.02) = 5.675% kept
HD21 ASN 12 - HD21 ASN 29 25.000% * 1.2295% (0.14 0.50 0.02) = 1.229% kept
Peak 1587 (8.18, 7.50, 111.26 ppm):
10 chemical-shift based assignments, quality = 0.832, support = 3.23, residual support = 43.6:
HN GLY 64 - HD21 ASN 29 10.000% * 50.7962% (0.87 4.91 83.33) = 50.796% kept
HN LEU 31 - HD21 ASN 29 10.000% * 24.2690% (0.85 2.38 5.30) = 24.269% kept
HN MET 96 - HD21 ASN 29 10.000% * 7.4874% (0.84 0.75 0.15) = 7.487% kept
HN LYS+ 99 - HD21 ASN 29 10.000% * 6.3001% (0.79 0.67 0.02) = 6.300% kept
HN GLY 86 - HD21 ASN 29 10.000% * 5.6932% (0.87 0.55 0.02) = 5.693% kept
HN TYR 107 - HD21 ASN 29 10.000% * 2.4998% (0.27 0.77 0.02) = 2.500% kept
HN GLY 108 - HD21 ASN 29 10.000% * 2.1767% (0.79 0.23 0.02) = 2.177% kept
HN SER 113 - HD21 ASN 29 10.000% * 0.5265% (0.17 0.25 0.02) = 0.527%
HN GLY 87 - HD21 ASN 29 10.000% * 0.2092% (0.87 0.02 0.02) = 0.209%
HN ARG+ 115 - HD21 ASN 29 10.000% * 0.0418% (0.17 0.02 0.02) = 0.042%
Peak 1588 (8.74, 8.07, 122.20 ppm):
2 chemical-shift based assignments, quality = 0.986, support = 6.9, residual support = 11.0:
T HN LYS+ 32 - HN ASP- 30 50.000% * 94.2530% (0.99 10.00 7.24 11.71) = 94.253% kept
HN LYS+ 20 - HN ASP- 30 50.000% * 5.7470% (0.98 1.00 1.23 0.02) = 5.747% kept
Peak 1589 (9.35, 8.18, 123.80 ppm):
2 chemical-shift based assignments, quality = 0.953, support = 4.08, residual support = 5.3:
HN ASN 29 - HN LEU 31 50.000% * 99.9341% (0.95 4.08 5.30) = 99.934% kept
HN ASN 29 - HN ARG+ 115 50.000% * 0.0659% (0.13 0.02 0.02) = 0.066%
Peak 1590 (8.05, 8.74, 117.35 ppm):
7 chemical-shift based assignments, quality = 0.652, support = 6.14, residual support = 17.3:
T HN ASP- 30 - HN LYS+ 32 14.286% * 47.4764% (0.42 10.00 7.24 11.71) = 47.476% kept
HN LEU 35 - HN LYS+ 32 14.286% * 35.0009% (0.88 1.00 6.99 33.14) = 35.001% kept
HN PHE 91 - HN LYS+ 32 14.286% * 9.5873% (0.84 1.00 2.02 1.18) = 9.587% kept
HN VAL 114 - HN LYS+ 32 14.286% * 4.1353% (0.93 1.00 0.78 0.11) = 4.135% kept
HN LYS+ 92 - HN LYS+ 32 14.286% * 3.5840% (0.71 1.00 0.89 0.02) = 3.584% kept
HN ASP- 44 - HN LYS+ 32 14.286% * 0.1976% (0.38 1.00 0.09 0.02) = 0.198%
HN ASP- 54 - HN LYS+ 32 14.286% * 0.0185% (0.16 1.00 0.02 0.02) = 0.019%
Peak 1591 (8.18, 7.67, 117.33 ppm):
10 chemical-shift based assignments, quality = 0.707, support = 4.4, residual support = 9.46:
T HN LEU 31 - HN LYS+ 33 10.000% * 88.2896% (0.69 10.00 4.81 10.58) = 88.290% kept
HN LYS+ 99 - HN LYS+ 33 10.000% * 9.0196% (0.90 1.00 1.56 1.26) = 9.020% kept
HN MET 96 - HN LYS+ 33 10.000% * 1.9436% (0.89 1.00 0.34 0.02) = 1.944% kept
HN SER 113 - HN LYS+ 33 10.000% * 0.2527% (0.37 1.00 0.11 0.02) = 0.253%
HN GLY 108 - HN LYS+ 33 10.000% * 0.1155% (0.90 1.00 0.02 0.02) = 0.116%
HN GLY 87 - HN LYS+ 33 10.000% * 0.0965% (0.75 1.00 0.02 0.02) = 0.096%
HN GLY 86 - HN LYS+ 33 10.000% * 0.0925% (0.72 1.00 0.02 0.02) = 0.093%
HN GLY 64 - HN LYS+ 33 10.000% * 0.0925% (0.72 1.00 0.02 0.02) = 0.093%
HN TYR 107 - HN LYS+ 33 10.000% * 0.0654% (0.51 1.00 0.02 0.02) = 0.065%
HN ALA 116 - HN LYS+ 33 10.000% * 0.0321% (0.25 1.00 0.02 0.02) = 0.032%
Peak 1592 (8.73, 7.73, 118.92 ppm):
2 chemical-shift based assignments, quality = 0.764, support = 5.42, residual support = 11.3:
HN LYS+ 32 - HN LYS+ 34 50.000% * 79.0123% (0.74 6.46 14.06) = 79.012% kept
HN LYS+ 20 - HN LYS+ 34 50.000% * 20.9877% (0.85 1.49 0.91) = 20.988% kept
Peak 1593 (8.04, 7.33, 113.21 ppm):
6 chemical-shift based assignments, quality = 0.639, support = 4.18, residual support = 4.08:
HN LEU 35 - HN THR 41 16.667% * 63.1525% (0.63 5.14 5.54) = 63.153% kept
HN ASP- 44 - HN THR 41 16.667% * 34.9287% (0.66 2.69 1.65) = 34.929% kept
HN LYS+ 92 - HN THR 41 16.667% * 1.3320% (0.89 0.08 0.02) = 1.332% kept
HN VAL 114 - HN THR 41 16.667% * 0.2989% (0.76 0.02 0.02) = 0.299%
HN PHE 91 - HN THR 41 16.667% * 0.2171% (0.55 0.02 0.02) = 0.217%
HN ASP- 30 - HN THR 41 16.667% * 0.0708% (0.18 0.02 0.02) = 0.071%
Peak 1594 (8.64, 7.25, 120.33 ppm):
5 chemical-shift based assignments, quality = 0.725, support = 5.25, residual support = 8.72:
HN VAL 84 - HN MET 46 20.000% * 42.2689% (0.65 6.68 15.77) = 42.269% kept
HN THR 85 - HN MET 46 20.000% * 41.7535% (0.97 4.43 1.56) = 41.754% kept
HN VAL 82 - HN MET 46 20.000% * 13.2466% (0.34 3.97 10.44) = 13.247% kept
HN LEU 61 - HN MET 46 20.000% * 2.7008% (0.14 2.04 0.86) = 2.701% kept
HN MET 1 - HN MET 46 20.000% * 0.0302% (0.15 0.02 0.02) = 0.030%
Peak 1595 (8.64, 7.78, 115.55 ppm):
5 chemical-shift based assignments, quality = 0.689, support = 4.89, residual support = 17.6:
HN THR 85 - HN SER 45 20.000% * 47.3045% (0.88 4.63 16.13) = 47.305% kept
HN VAL 84 - HN SER 45 20.000% * 40.2163% (0.59 5.87 24.65) = 40.216% kept
HN VAL 82 - HN SER 45 20.000% * 10.7577% (0.31 2.98 0.92) = 10.758% kept
HN LEU 61 - HN SER 45 20.000% * 1.6888% (0.12 1.18 0.02) = 1.689% kept
HN MET 1 - HN SER 45 20.000% * 0.0327% (0.14 0.02 0.02) = 0.033%
Peak 1596 (8.63, 8.03, 116.98 ppm):
5 chemical-shift based assignments, quality = 0.379, support = 1.92, residual support = 0.803:
HN THR 85 - HN ASP- 44 20.000% * 53.4730% (0.47 2.02 0.75) = 53.473% kept
HN VAL 84 - HN ASP- 44 20.000% * 31.2518% (0.23 2.41 1.23) = 31.252% kept
HN VAL 82 - HN ASP- 44 20.000% * 13.4461% (0.38 0.64 0.12) = 13.446% kept
HN LEU 61 - HN ASP- 44 20.000% * 1.5930% (0.19 0.15 0.13) = 1.593% kept
HN MET 1 - HN ASP- 44 20.000% * 0.2361% (0.21 0.02 0.02) = 0.236%
Peak 1597 (9.37, 9.11, 125.01 ppm):
2 chemical-shift based assignments, quality = 0.378, support = 8.62, residual support = 53.2:
T HN GLN 49 - HN ILE 48 50.000% * 99.9473% (0.38 10.00 8.62 53.26) = 99.947% kept
HN ASN 29 - HN ILE 48 50.000% * 0.0527% (0.20 1.00 0.02 0.02) = 0.053%
Peak 1598 (9.11, 9.38, 126.12 ppm):
2 chemical-shift based assignments, quality = 0.918, support = 8.48, residual support = 52.2:
T HN ILE 48 - HN GLN 49 50.000% * 98.0497% (0.93 10.00 8.62 53.26) = 98.050% kept
HN ILE 9 - HN GLN 49 50.000% * 1.9503% (0.23 1.00 1.58 0.02) = 1.950% kept
Peak 1599 (8.62, 9.38, 126.12 ppm):
5 chemical-shift based assignments, quality = 0.847, support = 4.56, residual support = 8.39:
HN VAL 82 - HN GLN 49 20.000% * 49.9392% (0.94 5.92 6.10) = 49.939% kept
HN LEU 61 - HN GLN 49 20.000% * 29.9730% (0.82 4.10 2.38) = 29.973% kept
HN LEU 57 - HN GLN 49 20.000% * 11.5932% (0.53 2.43 39.82) = 11.593% kept
HN MET 1 - HN GLN 49 20.000% * 8.4570% (0.84 1.12 0.12) = 8.457% kept
HN THR 85 - HN GLN 49 20.000% * 0.0375% (0.21 0.02 0.02) = 0.038%
Peak 1600 (8.35, 9.38, 126.12 ppm):
10 chemical-shift based assignments, quality = 0.789, support = 2.21, residual support = 3.28:
HN THR 11 - HN GLN 49 10.000% * 44.6670% (0.93 3.45 2.95) = 44.667% kept
HN ASN 88 - HN GLN 49 10.000% * 17.2350% (0.87 1.43 9.83) = 17.235% kept
HN ASP- 104 - HN GLN 49 10.000% * 14.1823% (0.53 1.92 1.79) = 14.182% kept
HN ASP- 105 - HN GLN 49 10.000% * 6.9947% (0.87 0.58 0.02) = 6.995% kept
HN ASP- 83 - HN GLN 49 10.000% * 5.1731% (0.57 0.65 0.02) = 5.173% kept
HN GLU- 3 - HN GLN 49 10.000% * 4.4964% (0.79 0.41 0.13) = 4.496% kept
HN GLN 56 - HN GLN 49 10.000% * 3.2154% (0.16 1.41 0.24) = 3.215% kept
HN ASP- 112 - HN GLN 49 10.000% * 2.4375% (0.57 0.31 0.02) = 2.437% kept
HN VAL 4 - HN GLN 49 10.000% * 1.4405% (0.23 0.44 0.02) = 1.440% kept
HN GLU- 101 - HN GLN 49 10.000% * 0.1582% (0.57 0.02 0.02) = 0.158%
Peak 1601 (8.60, 9.11, 125.01 ppm):
5 chemical-shift based assignments, quality = 0.408, support = 4.06, residual support = 10.1:
T HN LEU 61 - HN ILE 48 20.000% * 67.2368% (0.40 10.00 4.67 13.12) = 67.237% kept
HN LEU 57 - HN ILE 48 20.000% * 12.3334% (0.55 1.00 2.66 1.70) = 12.333% kept
HN VAL 82 - HN ILE 48 20.000% * 8.3729% (0.22 1.00 4.56 11.80) = 8.373% kept
HN GLU- 19 - HN ILE 48 20.000% * 7.2319% (0.47 1.00 1.85 0.83) = 7.232% kept
HN MET 1 - HN ILE 48 20.000% * 4.8249% (0.38 1.00 1.52 0.82) = 4.825% kept
Peak 1602 (9.24, 9.38, 126.12 ppm):
3 chemical-shift based assignments, quality = 0.927, support = 7.38, residual support = 55.5:
T HN HIS 80 - HN GLN 49 33.333% * 84.3676% (0.94 10.00 8.36 65.68) = 84.368% kept
HN ASP- 6 - HN GLN 49 33.333% * 9.8211% (0.89 1.00 2.46 0.65) = 9.821% kept
HN GLY 76 - HN GLN 49 33.333% * 5.8113% (0.84 1.00 1.53 0.21) = 5.811% kept
Peak 1603 (6.71, 8.28, 118.51 ppm):
2 chemical-shift based assignments, quality = 0.695, support = 1.07, residual support = 2.06:
QD PHE 51 - HN ASP- 55 50.000% * 68.4709% (0.63 1.35 2.91) = 68.471% kept
QD TYR 5 - HN ASP- 55 50.000% * 31.5291% (0.84 0.47 0.20) = 31.529% kept
Peak 1604 (8.08, 8.08, 120.25 ppm):
2 diagonal assignments:
HN ASP- 54 - HN ASP- 54 (0.68) kept
HN LEU 71 - HN LEU 71 (0.17) kept
Peak 1605 (8.37, 8.37, 122.85 ppm):
2 diagonal assignments:
HN ASP- 104 - HN ASP- 104 (0.83) kept
HN LEU 50 - HN LEU 50 (0.30) kept
Peak 1606 (8.08, 8.32, 117.31 ppm):
9 chemical-shift based assignments, quality = 0.407, support = 1.38, residual support = 1.05:
T HN THR 2 - HN GLN 56 11.111% * 59.6749% (0.20 10.00 1.57 1.24) = 59.675% kept
HN ASP- 54 - HN GLN 56 11.111% * 19.8407% (0.91 1.00 1.17 0.91) = 19.841% kept
HN LEU 71 - HN GLN 56 11.111% * 13.4764% (0.63 1.00 1.15 0.85) = 13.476% kept
HN LEU 35 - HN GLN 56 11.111% * 4.9774% (0.25 1.00 1.05 0.29) = 4.977% kept
T HN THR 106 - HN GLN 56 11.111% * 1.5289% (0.41 10.00 0.02 0.02) = 1.529% kept
HN ASP- 30 - HN GLN 56 11.111% * 0.2731% (0.73 1.00 0.02 0.02) = 0.273%
HN PHE 91 - HN GLN 56 11.111% * 0.1163% (0.31 1.00 0.02 0.02) = 0.116%
HN VAL 114 - HN GLN 56 11.111% * 0.0597% (0.16 1.00 0.02 0.02) = 0.060%
HN LYS+ 119 - HN GLN 56 11.111% * 0.0526% (0.14 1.00 0.02 0.02) = 0.053%
Peak 1607 (8.55, 8.32, 117.31 ppm):
2 chemical-shift based assignments, quality = 0.52, support = 1.74, residual support = 3.2:
HN GLU- 94 - HN GLN 56 50.000% * 98.7211% (0.52 1.76 3.24) = 98.721% kept
HN TYR 22 - HN GLN 56 50.000% * 1.2789% (0.59 0.02 0.02) = 1.279% kept
Peak 1608 (8.63, 8.32, 117.31 ppm):
5 chemical-shift based assignments, quality = 0.438, support = 0.702, residual support = 0.256:
HN VAL 82 - HN GLN 56 20.000% * 48.9457% (0.56 0.79 0.18) = 48.946% kept
HN LEU 61 - HN GLN 56 20.000% * 24.0608% (0.28 0.77 0.68) = 24.061% kept
HN VAL 84 - HN GLN 56 20.000% * 21.8866% (0.34 0.57 0.02) = 21.887% kept
HN MET 1 - HN GLN 56 20.000% * 3.5529% (0.31 0.10 0.02) = 3.553% kept
HN THR 85 - HN GLN 56 20.000% * 1.5540% (0.70 0.02 0.02) = 1.554% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1609 (4.40, 7.59, 114.06 ppm):
10 chemical-shift based assignments, quality = 0.844, support = 4.8, residual support = 139.9:
HA GLN 56 - HE21 GLN 56 10.000% * 74.8822% (0.88 5.98 186.01) = 74.882% kept
HA1 GLY 59 - HE21 GLN 56 10.000% * 18.7137% (0.88 1.50 2.18) = 18.714% kept
HA LYS+ 58 - HE21 GLN 56 10.000% * 3.1073% (0.17 1.25 5.29) = 3.107% kept
HA ASP- 70 - HE21 GLN 56 10.000% * 2.4225% (0.57 0.30 0.02) = 2.423% kept
HB THR 42 - HE21 GLN 56 10.000% * 0.2093% (0.74 0.02 0.02) = 0.209%
HA SER 113 - HE21 GLN 56 10.000% * 0.1721% (0.61 0.02 0.02) = 0.172%
HA SER 103 - HE21 GLN 56 10.000% * 0.1419% (0.50 0.02 0.02) = 0.142%
HA ASP- 30 - HE21 GLN 56 10.000% * 0.1419% (0.50 0.02 0.02) = 0.142%
HA TYR 107 - HE21 GLN 56 10.000% * 0.1318% (0.46 0.02 0.02) = 0.132%
HA ARG+ 110 - HE21 GLN 56 10.000% * 0.0773% (0.27 0.02 0.02) = 0.077%
Peak 1610 (4.40, 6.87, 113.96 ppm):
10 chemical-shift based assignments, quality = 0.912, support = 4.1, residual support = 104.0:
HA GLN 56 - HE22 GLN 56 10.000% * 55.2921% (1.00 5.08 186.01) = 55.292% kept
HA1 GLY 59 - HE22 GLN 56 10.000% * 32.0420% (1.00 2.95 2.18) = 32.042% kept
HA LYS+ 58 - HE22 GLN 56 10.000% * 8.4184% (0.20 3.91 5.29) = 8.418% kept
HA ASP- 70 - HE22 GLN 56 10.000% * 3.4886% (0.65 0.50 0.02) = 3.489% kept
HB THR 42 - HE22 GLN 56 10.000% * 0.1817% (0.84 0.02 0.02) = 0.182%
HA SER 113 - HE22 GLN 56 10.000% * 0.1494% (0.69 0.02 0.02) = 0.149%
HA SER 103 - HE22 GLN 56 10.000% * 0.1231% (0.57 0.02 0.02) = 0.123%
HA ASP- 30 - HE22 GLN 56 10.000% * 0.1231% (0.57 0.02 0.02) = 0.123%
HA TYR 107 - HE22 GLN 56 10.000% * 0.1144% (0.53 0.02 0.02) = 0.114%
HA ARG+ 110 - HE22 GLN 56 10.000% * 0.0671% (0.31 0.02 0.02) = 0.067%
Peak 1611 (9.49, 8.61, 126.56 ppm):
2 chemical-shift based assignments, quality = 0.849, support = 7.84, residual support = 139.7:
T HN LYS+ 58 - HN LEU 57 50.000% * 93.4769% (0.89 10.00 8.10 148.96) = 93.477% kept
HN THR 10 - HN LEU 57 50.000% * 6.5231% (0.30 1.00 4.08 7.03) = 6.523% kept
Peak 1612 (8.60, 9.49, 128.40 ppm):
5 chemical-shift based assignments, quality = 0.89, support = 7.48, residual support = 135.1:
T HN LEU 57 - HN LYS+ 58 20.000% * 90.6629% (0.92 10.00 8.10 148.96) = 90.663% kept
HN VAL 82 - HN LYS+ 58 20.000% * 4.2909% (0.37 1.00 2.39 1.97) = 4.291% kept
HN GLU- 19 - HN LYS+ 58 20.000% * 2.8014% (0.78 1.00 0.73 0.02) = 2.801% kept
HN LEU 61 - HN LYS+ 58 20.000% * 2.1828% (0.67 1.00 0.66 0.02) = 2.183% kept
HN MET 1 - HN LYS+ 58 20.000% * 0.0620% (0.63 1.00 0.02 0.02) = 0.062%
Peak 1613 (8.50, 6.90, 104.17 ppm):
3 chemical-shift based assignments, quality = 0.295, support = 3.95, residual support = 20.3:
T HN GLU- 60 - HN GLY 59 33.333% * 83.6724% (0.29 10.00 4.18 23.03) = 83.672% kept
HN ASN 12 - HN GLY 59 33.333% * 13.3528% (0.29 1.00 3.19 7.40) = 13.353% kept
HN LEU 68 - HN GLY 59 33.333% * 2.9748% (0.30 1.00 0.70 0.02) = 2.975% kept
Peak 1614 (8.36, 6.90, 104.17 ppm):
10 chemical-shift based assignments, quality = 0.208, support = 2.16, residual support = 1.26:
T HN ASP- 104 - HN GLY 59 10.000% * 36.8343% (0.25 10.00 1.12 0.14) = 36.834% kept
T HN ASN 88 - HN GLY 59 10.000% * 23.2654% (0.21 10.00 0.86 0.66) = 23.265% kept
T HN LEU 50 - HN GLY 59 10.000% * 21.8357% (0.08 10.00 3.34 3.66) = 21.836% kept
HN THR 11 - HN GLY 59 10.000% * 17.4314% (0.28 1.00 4.69 1.45) = 17.431% kept
T HN ASP- 83 - HN GLY 59 10.000% * 0.2679% (0.10 10.00 0.02 0.02) = 0.268%
HN ASP- 105 - HN GLY 59 10.000% * 0.2290% (0.21 1.00 0.08 0.02) = 0.229%
HN GLU- 3 - HN GLY 59 10.000% * 0.0445% (0.17 1.00 0.02 0.02) = 0.044%
HN VAL 4 - HN GLY 59 10.000% * 0.0382% (0.15 1.00 0.02 0.02) = 0.038%
HN ASP- 112 - HN GLY 59 10.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.027%
HN GLU- 101 - HN GLY 59 10.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.027%
Peak 1615 (8.36, 9.49, 128.40 ppm):
10 chemical-shift based assignments, quality = 0.861, support = 3.1, residual support = 4.36:
T HN THR 11 - HN LYS+ 58 10.000% * 82.7935% (0.92 10.00 3.34 4.80) = 82.793% kept
HN ASP- 104 - HN LYS+ 58 10.000% * 5.9678% (0.82 1.00 1.63 0.80) = 5.968% kept
HN LEU 50 - HN LYS+ 58 10.000% * 4.5094% (0.27 1.00 3.71 6.60) = 4.509% kept
HN ASN 88 - HN LYS+ 58 10.000% * 3.0720% (0.67 1.00 1.02 1.03) = 3.072% kept
HN VAL 4 - HN LYS+ 58 10.000% * 2.4225% (0.48 1.00 1.14 0.17) = 2.422% kept
HN ASP- 83 - HN LYS+ 58 10.000% * 1.0654% (0.33 1.00 0.71 0.02) = 1.065% kept
HN ASP- 105 - HN LYS+ 58 10.000% * 0.0601% (0.67 1.00 0.02 0.02) = 0.060%
HN GLU- 3 - HN LYS+ 58 10.000% * 0.0496% (0.55 1.00 0.02 0.02) = 0.050%
HN ASP- 112 - HN LYS+ 58 10.000% * 0.0299% (0.33 1.00 0.02 0.02) = 0.030%
HN GLU- 101 - HN LYS+ 58 10.000% * 0.0299% (0.33 1.00 0.02 0.02) = 0.030%
Peak 1616 (8.37, 8.61, 125.36 ppm):
10 chemical-shift based assignments, quality = 0.576, support = 1.43, residual support = 0.588:
HN THR 11 - HN LEU 61 10.000% * 41.7395% (0.64 1.00 1.82 0.55) = 41.739% kept
HN LEU 50 - HN LEU 61 10.000% * 27.2077% (0.46 1.00 1.64 0.87) = 27.208% kept
HN ASP- 104 - HN LEU 61 10.000% * 14.9859% (0.87 1.00 0.48 0.02) = 14.986% kept
HN ASN 88 - HN LEU 61 10.000% * 13.9647% (0.36 1.00 1.08 0.85) = 13.965% kept
T HN ASP- 83 - HN LEU 61 10.000% * 0.9724% (0.14 10.00 0.02 0.02) = 0.972%
HN VAL 4 - HN LEU 61 10.000% * 0.4816% (0.67 1.00 0.02 0.02) = 0.482%
HN ASP- 105 - HN LEU 61 10.000% * 0.2591% (0.36 1.00 0.02 0.02) = 0.259%
HN GLU- 3 - HN LEU 61 10.000% * 0.1945% (0.27 1.00 0.02 0.02) = 0.195%
HN ASP- 112 - HN LEU 61 10.000% * 0.0972% (0.14 1.00 0.02 0.02) = 0.097%
HN GLU- 101 - HN LEU 61 10.000% * 0.0972% (0.14 1.00 0.02 0.02) = 0.097%
Peak 1617 (8.35, 7.27, 123.17 ppm):
10 chemical-shift based assignments, quality = 0.68, support = 1.28, residual support = 0.636:
HN THR 11 - HN ASP- 63 10.000% * 89.5746% (0.73 1.42 0.71) = 89.575% kept
HN GLN 56 - HN ASP- 63 10.000% * 3.6365% (0.13 0.33 0.02) = 3.637% kept
HN ASP- 105 - HN ASP- 63 10.000% * 1.1787% (0.68 0.02 0.02) = 1.179% kept
HN ASN 88 - HN ASP- 63 10.000% * 1.1787% (0.68 0.02 0.02) = 1.179% kept
HN GLU- 3 - HN ASP- 63 10.000% * 1.0666% (0.61 0.02 0.02) = 1.067% kept
HN ASP- 112 - HN ASP- 63 10.000% * 0.7745% (0.45 0.02 0.02) = 0.774%
HN GLU- 101 - HN ASP- 63 10.000% * 0.7745% (0.45 0.02 0.02) = 0.774%
HN ASP- 83 - HN ASP- 63 10.000% * 0.7745% (0.45 0.02 0.02) = 0.774%
HN ASP- 104 - HN ASP- 63 10.000% * 0.7229% (0.42 0.02 0.02) = 0.723%
HN VAL 4 - HN ASP- 63 10.000% * 0.3184% (0.18 0.02 0.02) = 0.318%
Peak 1618 (4.67, 8.61, 125.36 ppm):
6 chemical-shift based assignments, quality = 0.65, support = 6.63, residual support = 131.2:
O HA LEU 61 - HN LEU 61 16.667% * 86.6927% (0.67 10.0 7.32 151.20) = 86.693% kept
HA ARG+ 47 - HN LEU 61 16.667% * 8.8437% (0.46 1.0 2.96 0.96) = 8.844% kept
HA SER 67 - HN LEU 61 16.667% * 2.3501% (0.67 1.0 0.54 0.02) = 2.350% kept
HA SER 27 - HN LEU 61 16.667% * 1.6787% (0.46 1.0 0.56 0.02) = 1.679% kept
HA MET 18 - HN LEU 61 16.667% * 0.4123% (0.71 1.0 0.09 0.02) = 0.412%
HA PRO 17 - HN LEU 61 16.667% * 0.0224% (0.17 1.0 0.02 0.02) = 0.022%
Peak 1619 (4.49, 8.61, 125.36 ppm):
8 chemical-shift based assignments, quality = 0.778, support = 3.67, residual support = 33.1:
HA THR 62 - HN LEU 61 12.500% * 88.9215% (0.84 4.05 37.18) = 88.922% kept
HB THR 11 - HN LEU 61 12.500% * 5.4477% (0.20 1.06 0.55) = 5.448% kept
HA ASP- 44 - HN LEU 61 12.500% * 4.1228% (0.61 0.26 0.13) = 4.123% kept
HA ALA 13 - HN LEU 61 12.500% * 0.4545% (0.87 0.02 0.02) = 0.455%
HA ASP- 90 - HN LEU 61 12.500% * 0.3873% (0.74 0.02 0.02) = 0.387%
HA THR 14 - HN LEU 61 12.500% * 0.3000% (0.57 0.02 0.02) = 0.300%
HA MET 96 - HN LEU 61 12.500% * 0.2079% (0.40 0.02 0.02) = 0.208%
HA ASP- 93 - HN LEU 61 12.500% * 0.1582% (0.30 0.02 0.02) = 0.158%
Peak 1620 (5.13, 8.61, 126.56 ppm):
4 chemical-shift based assignments, quality = 0.766, support = 4.67, residual support = 91.2:
HA PHE 51 - HN LEU 57 25.000% * 81.2555% (0.82 5.51 111.98) = 81.256% kept
HA THR 11 - HN LEU 57 25.000% * 13.3395% (0.61 1.22 1.30) = 13.340% kept
HA LEU 7 - HN LEU 57 25.000% * 2.9774% (0.33 0.50 0.02) = 2.977% kept
HA MET 46 - HN LEU 57 25.000% * 2.4275% (0.33 0.41 0.47) = 2.428% kept
Peak 1622 (7.83, 8.08, 120.25 ppm):
4 chemical-shift based assignments, quality = 0.547, support = 3.77, residual support = 15.5:
T HN GLY 53 - HN ASP- 54 25.000% * 72.6048% (0.63 10.00 4.63 20.75) = 72.605% kept
T HN GLY 53 - HN LEU 71 25.000% * 27.3681% (0.32 10.00 1.49 1.57) = 27.368% kept
HN VAL 97 - HN ASP- 54 25.000% * 0.0180% (0.16 1.00 0.02 0.02) = 0.018%
HN VAL 97 - HN LEU 71 25.000% * 0.0091% (0.08 1.00 0.02 0.02) = 0.009%
Peak 1624 (8.26, 8.09, 120.34 ppm):
18 chemical-shift based assignments, quality = 0.62, support = 4.53, residual support = 13.7:
T HN ASP- 70 - HN LEU 71 5.556% * 37.4656% (0.85 10.00 6.91 28.09) = 37.466% kept
T HN ASP- 70 - HN ASP- 54 5.556% * 27.4485% (0.62 10.00 2.33 3.43) = 27.449% kept
T HN ASP- 55 - HN LEU 71 5.556% * 18.6564% (0.45 10.00 1.89 0.89) = 18.656% kept
T HN ASP- 55 - HN ASP- 54 5.556% * 14.4734% (0.33 10.00 6.57 14.55) = 14.473% kept
HN ASP- 52 - HN ASP- 54 5.556% * 0.9319% (0.23 1.00 1.84 0.45) = 0.932%
HN SER 103 - HN ASP- 54 5.556% * 0.4511% (0.25 1.00 0.81 0.11) = 0.451%
HN ASP- 52 - HN LEU 71 5.556% * 0.2652% (0.31 1.00 0.38 0.02) = 0.265%
HN SER 103 - HN LEU 71 5.556% * 0.2185% (0.35 1.00 0.29 0.02) = 0.218%
HN ASP- 90 - HN LEU 71 5.556% * 0.0295% (0.67 1.00 0.02 0.02) = 0.029%
HN ASP- 90 - HN ASP- 54 5.556% * 0.0216% (0.49 1.00 0.02 0.02) = 0.022%
HN ASP- 70 - HN GLU- 8 5.556% * 0.0084% (0.19 1.00 0.02 0.02) = 0.008%
HN ASP- 90 - HN GLU- 8 5.556% * 0.0066% (0.15 1.00 0.02 0.02) = 0.007%
HN THR 111 - HN LEU 71 5.556% * 0.0063% (0.14 1.00 0.02 0.02) = 0.006%
HN THR 111 - HN ASP- 54 5.556% * 0.0046% (0.10 1.00 0.02 0.02) = 0.005%
HN ASP- 55 - HN GLU- 8 5.556% * 0.0044% (0.10 1.00 0.02 0.02) = 0.004%
HN SER 103 - HN GLU- 8 5.556% * 0.0034% (0.08 1.00 0.02 0.02) = 0.003%
HN ASP- 52 - HN GLU- 8 5.556% * 0.0031% (0.07 1.00 0.02 0.02) = 0.003%
HN THR 111 - HN GLU- 8 5.556% * 0.0014% (0.03 1.00 0.02 0.02) = 0.001%
Peak 1625 (6.70, 8.49, 117.89 ppm):
2 chemical-shift based assignments, quality = 0.696, support = 4.38, residual support = 35.8:
QD TYR 5 - HN LEU 68 50.000% * 92.6711% (0.72 4.68 38.68) = 92.671% kept
QD PHE 51 - HN LEU 68 50.000% * 7.3289% (0.42 0.63 0.02) = 7.329% kept
Peak 1626 (6.44, 8.49, 117.89 ppm):
1 chemical-shift based assignment, quality = 0.931, support = 4.89, residual support = 38.7:
QE TYR 5 - HN LEU 68 100.000% *100.0000% (0.93 4.89 38.68) = 100.000% kept
Peak 1627 (5.30, 8.49, 117.89 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1628 (6.70, 8.45, 118.33 ppm):
2 chemical-shift based assignments, quality = 0.74, support = 4.89, residual support = 24.2:
QD TYR 5 - HN LYS+ 69 50.000% * 95.1589% (0.76 5.11 25.40) = 95.159% kept
QD PHE 51 - HN LYS+ 69 50.000% * 4.8411% (0.44 0.44 0.70) = 4.841% kept
Peak 1629 (7.67, 8.45, 118.33 ppm):
2 chemical-shift based assignments, quality = 0.902, support = 3.57, residual support = 2.0:
HN GLY 72 - HN LYS+ 69 50.000% * 62.1182% (0.91 4.16 2.39) = 62.118% kept
HN LYS+ 33 - HN LYS+ 69 50.000% * 37.8818% (0.89 2.61 1.36) = 37.882% kept
Peak 1630 (8.68, 8.26, 123.21 ppm):
3 chemical-shift based assignments, quality = 0.56, support = 6.78, residual support = 21.3:
T HN SER 67 - HN ASP- 70 33.333% * 93.0772% (0.57 10.00 7.13 22.83) = 93.077% kept
HN ALA 81 - HN ASP- 70 33.333% * 6.8897% (0.40 1.00 2.12 1.12) = 6.890% kept
HN VAL 84 - HN ASP- 70 33.333% * 0.0331% (0.20 1.00 0.02 0.02) = 0.033%
Peak 1631 (8.45, 8.26, 123.21 ppm):
5 chemical-shift based assignments, quality = 0.58, support = 7.7, residual support = 25.0:
T HN LYS+ 69 - HN ASP- 70 20.000% * 95.2629% (0.59 10.00 8.08 26.21) = 95.263% kept
T HN GLU- 89 - HN ASP- 70 20.000% * 3.6560% (0.27 10.00 0.17 0.02) = 3.656% kept
T HN ASP- 15 - HN ASP- 70 20.000% * 1.0251% (0.64 10.00 0.02 0.02) = 1.025% kept
HN ALA 13 - HN ASP- 70 20.000% * 0.0295% (0.18 1.00 0.02 0.02) = 0.030%
HN SER 95 - HN ASP- 70 20.000% * 0.0265% (0.16 1.00 0.02 0.02) = 0.026%
Peak 1632 (8.09, 8.26, 123.21 ppm):
7 chemical-shift based assignments, quality = 0.579, support = 4.5, residual support = 15.3:
T HN LEU 71 - HN ASP- 70 14.286% * 48.7844% (0.61 10.00 6.91 28.09) = 48.784% kept
T HN ASP- 54 - HN ASP- 70 14.286% * 45.8414% (0.57 10.00 2.33 3.43) = 45.841% kept
HN THR 106 - HN ASP- 70 14.286% * 1.8331% (0.48 1.00 0.96 0.02) = 1.833% kept
HN ASP- 30 - HN ASP- 70 14.286% * 1.8097% (0.35 1.00 1.30 1.26) = 1.810% kept
HN THR 2 - HN ASP- 70 14.286% * 1.6319% (0.30 1.00 1.38 0.02) = 1.632% kept
T HN PHE 91 - HN ASP- 70 14.286% * 0.0815% (0.10 10.00 0.02 0.02) = 0.082%
HN LYS+ 119 - HN ASP- 70 14.286% * 0.0180% (0.22 1.00 0.02 0.02) = 0.018%
Peak 1633 (7.67, 8.26, 123.21 ppm):
2 chemical-shift based assignments, quality = 0.606, support = 6.22, residual support = 15.5:
T HN GLY 72 - HN ASP- 70 50.000% * 81.0340% (0.61 10.00 6.54 17.81) = 81.034% kept
HN LYS+ 33 - HN ASP- 70 50.000% * 18.9660% (0.59 1.00 4.82 5.79) = 18.966% kept
Peak 1634 (6.44, 8.26, 123.21 ppm):
1 chemical-shift based assignment, quality = 0.654, support = 2.47, residual support = 2.94:
QE TYR 5 - HN ASP- 70 100.000% *100.0000% (0.65 2.47 2.94) = 100.000% kept
Peak 1635 (4.67, 8.26, 123.21 ppm):
7 chemical-shift based assignments, quality = 0.354, support = 2.76, residual support = 12.2:
HA SER 67 - HN ASP- 70 14.286% * 52.6377% (0.32 4.20 22.83) = 52.638% kept
HA LEU 61 - HN ASP- 70 14.286% * 21.0499% (0.32 1.68 0.63) = 21.050% kept
HA MET 18 - HN ASP- 70 14.286% * 15.0898% (0.65 0.60 0.12) = 15.090% kept
HA ARG+ 47 - HN ASP- 70 14.286% * 8.4138% (0.18 1.17 0.36) = 8.414% kept
HA ASN 88 - HN ASP- 70 14.286% * 2.2816% (0.20 0.29 0.02) = 2.282% kept
HA SER 27 - HN ASP- 70 14.286% * 0.4125% (0.53 0.02 0.02) = 0.412%
HA ASP- 63 - HN ASP- 70 14.286% * 0.1147% (0.15 0.02 0.31) = 0.115%
Peak 1636 (4.77, 8.26, 123.21 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1637 (7.15, 7.70, 120.47 ppm):
1 chemical-shift based assignment, quality = 0.412, support = 0.397, residual support = 0.397:
HH2 TRP 117 - HN VAL 73 100.000% *100.0000% (0.41 0.40 0.40) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1638 (6.70, 7.70, 120.47 ppm):
2 chemical-shift based assignments, quality = 0.656, support = 3.36, residual support = 24.0:
QD TYR 5 - HN VAL 73 50.000% * 83.8695% (0.70 3.77 28.18) = 83.870% kept
QD PHE 51 - HN VAL 73 50.000% * 16.1305% (0.41 1.23 2.41) = 16.130% kept
Peak 1639 (6.70, 7.66, 104.90 ppm):
2 chemical-shift based assignments, quality = 0.622, support = 2.09, residual support = 3.26:
QD TYR 5 - HN GLY 72 50.000% * 79.5389% (0.68 2.36 4.04) = 79.539% kept
QD PHE 51 - HN GLY 72 50.000% * 20.4611% (0.40 1.03 0.21) = 20.461% kept
Peak 1640 (7.15, 7.66, 104.90 ppm):
2 chemical-shift based assignments, quality = 0.456, support = 0.38, residual support = 0.164:
HH2 TRP 117 - HN GLY 72 50.000% * 55.3865% (0.65 0.24 0.17) = 55.386% kept
QD PHE 91 - HN GLY 72 50.000% * 44.6135% (0.22 0.56 0.15) = 44.614% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1641 (8.26, 8.45, 118.33 ppm):
6 chemical-shift based assignments, quality = 0.97, support = 7.51, residual support = 24.2:
T HN ASP- 70 - HN LYS+ 69 16.667% * 91.9758% (0.99 10.00 8.08 26.21) = 91.976% kept
HN ASP- 90 - HN LYS+ 69 16.667% * 5.5721% (0.93 1.00 1.28 0.80) = 5.572% kept
HN ASP- 52 - HN LYS+ 69 16.667% * 1.9441% (0.60 1.00 0.70 0.02) = 1.944% kept
HN THR 111 - HN LYS+ 69 16.667% * 0.4689% (0.34 1.00 0.30 0.02) = 0.469%
HN ASP- 55 - HN LYS+ 69 16.667% * 0.0230% (0.25 1.00 0.02 0.02) = 0.023%
HN SER 103 - HN LYS+ 69 16.667% * 0.0161% (0.17 1.00 0.02 0.02) = 0.016%
Peak 1642 (8.10, 8.45, 118.33 ppm):
7 chemical-shift based assignments, quality = 0.694, support = 3.66, residual support = 2.63:
HN LEU 71 - HN LYS+ 69 14.286% * 50.0479% (0.83 4.36 2.65) = 50.048% kept
HN GLY 25 - HN LYS+ 69 14.286% * 21.3511% (0.27 5.59 5.80) = 21.351% kept
HN THR 106 - HN LYS+ 69 14.286% * 16.1284% (0.97 1.20 0.39) = 16.128% kept
HN GLU- 8 - HN LYS+ 69 14.286% * 5.3410% (0.60 0.64 0.02) = 5.341% kept
HN ASP- 54 - HN LYS+ 69 14.286% * 4.8094% (0.30 1.13 0.02) = 4.809% kept
HN THR 2 - HN LYS+ 69 14.286% * 2.0757% (0.95 0.16 0.02) = 2.076% kept
HN LYS+ 119 - HN LYS+ 69 14.286% * 0.2464% (0.89 0.02 0.02) = 0.246%
Peak 1643 (8.69, 8.45, 118.33 ppm):
3 chemical-shift based assignments, quality = 0.978, support = 7.15, residual support = 18.5:
T HN SER 67 - HN LYS+ 69 33.333% * 95.2707% (0.99 10.00 7.45 19.40) = 95.271% kept
HN ALA 81 - HN LYS+ 69 33.333% * 4.5599% (0.86 1.00 1.10 0.15) = 4.560% kept
HN VAL 84 - HN LYS+ 69 33.333% * 0.1693% (0.13 1.00 0.26 0.02) = 0.169%
Peak 1644 (8.69, 8.49, 117.89 ppm):
3 chemical-shift based assignments, quality = 0.928, support = 8.56, residual support = 38.1:
HN SER 67 - HN LEU 68 33.333% * 99.0848% (0.94 8.64 38.48) = 99.085% kept
HN ALA 81 - HN LEU 68 33.333% * 0.8841% (0.81 0.09 0.02) = 0.884%
HN VAL 84 - HN LEU 68 33.333% * 0.0311% (0.13 0.02 0.72) = 0.031%
Peak 1645 (8.31, 7.60, 117.07 ppm):
9 chemical-shift based assignments, quality = 0.785, support = 1.03, residual support = 1.24:
T HN GLN 56 - HN ASP- 75 11.111% * 98.3308% (0.79 10.00 1.05 1.26) = 98.331% kept
HN LEU 28 - HN ASP- 75 11.111% * 1.0046% (0.89 1.00 0.09 0.02) = 1.005% kept
HN VAL 39 - HN ASP- 75 11.111% * 0.2200% (0.93 1.00 0.02 0.02) = 0.220%
HN MET 102 - HN ASP- 75 11.111% * 0.1452% (0.61 1.00 0.02 0.02) = 0.145%
HN ASP- 112 - HN ASP- 75 11.111% * 0.0766% (0.32 1.00 0.02 0.02) = 0.077%
HN GLU- 101 - HN ASP- 75 11.111% * 0.0766% (0.32 1.00 0.02 0.02) = 0.077%
HN ASP- 83 - HN ASP- 75 11.111% * 0.0766% (0.32 1.00 0.02 0.02) = 0.077%
HN GLU- 3 - HN ASP- 75 11.111% * 0.0393% (0.17 1.00 0.02 0.02) = 0.039%
HN SER 103 - HN ASP- 75 11.111% * 0.0304% (0.13 1.00 0.02 0.02) = 0.030%
Peak 1646 (5.40, 9.25, 110.90 ppm):
2 chemical-shift based assignments, quality = 0.828, support = 2.99, residual support = 7.42:
HA TYR 5 - HN GLY 76 50.000% * 83.8277% (0.87 3.38 8.81) = 83.828% kept
HA LYS+ 21 - HN GLY 76 50.000% * 16.1723% (0.60 0.95 0.20) = 16.172% kept
Peak 1647 (4.99, 9.25, 110.90 ppm):
2 chemical-shift based assignments, quality = 0.175, support = 3.3, residual support = 6.35:
HA ASP- 6 - HN GLY 76 50.000% * 98.7717% (0.17 3.34 6.43) = 98.772% kept
HA PHE 16 - HN GLY 76 50.000% * 1.2283% (0.36 0.02 0.02) = 1.228% kept
Peak 1648 (8.12, 9.25, 110.90 ppm):
7 chemical-shift based assignments, quality = 0.824, support = 2.94, residual support = 1.7:
HN GLU- 8 - HN GLY 76 14.286% * 77.5613% (0.87 3.67 2.16) = 77.561% kept
HN LYS+ 119 - HN GLY 76 14.286% * 11.5093% (0.78 0.61 0.22) = 11.509% kept
HN GLY 25 - HN GLY 76 14.286% * 5.5393% (0.70 0.33 0.02) = 5.539% kept
HN THR 106 - HN GLY 76 14.286% * 3.1012% (0.46 0.28 0.02) = 3.101% kept
HN LEU 71 - HN GLY 76 14.286% * 1.7749% (0.27 0.27 0.02) = 1.775% kept
HN THR 2 - HN GLY 76 14.286% * 0.3396% (0.70 0.02 0.02) = 0.340%
HN TYR 100 - HN GLY 76 14.286% * 0.1743% (0.36 0.02 0.02) = 0.174%
Peak 1649 (8.12, 7.61, 121.44 ppm):
7 chemical-shift based assignments, quality = 0.844, support = 3.6, residual support = 1.74:
HN GLU- 8 - HN TYR 77 14.286% * 76.4863% (0.92 4.46 2.24) = 76.486% kept
HN LYS+ 119 - HN TYR 77 14.286% * 13.3126% (0.65 1.11 0.20) = 13.313% kept
HN THR 2 - HN TYR 77 14.286% * 5.5288% (0.52 0.57 0.02) = 5.529% kept
HN TYR 100 - HN TYR 77 14.286% * 3.0508% (0.69 0.24 0.02) = 3.051% kept
HN THR 106 - HN TYR 77 14.286% * 1.1922% (0.28 0.23 0.02) = 1.192% kept
HN GLY 25 - HN TYR 77 14.286% * 0.3642% (0.98 0.02 0.02) = 0.364%
HN ALA 116 - HN TYR 77 14.286% * 0.0651% (0.17 0.02 0.02) = 0.065%
Peak 1650 (4.89, 7.61, 121.44 ppm):
2 chemical-shift based assignments, quality = 0.987, support = 3.01, residual support = 10.8:
HA GLU- 60 - HN TYR 77 50.000% * 99.8510% (0.99 3.01 10.81) = 99.851% kept
HA ASP- 83 - HN TYR 77 50.000% * 0.1490% (0.22 0.02 0.02) = 0.149%
Peak 1651 (4.89, 8.80, 119.90 ppm):
3 chemical-shift based assignments, quality = 0.549, support = 3.76, residual support = 3.44:
HA GLU- 60 - HN ARG+ 78 33.333% * 99.6063% (0.55 3.78 3.45) = 99.606% kept
HA ASP- 83 - HN ARG+ 78 33.333% * 0.2831% (0.30 0.02 0.02) = 0.283%
HA ASP- 54 - HN ARG+ 78 33.333% * 0.1106% (0.12 0.02 0.02) = 0.111%
Peak 1652 (6.70, 8.80, 119.90 ppm):
2 chemical-shift based assignments, quality = 0.182, support = 3.62, residual support = 22.5:
QD PHE 51 - HN ARG+ 78 50.000% * 79.6833% (0.15 4.41 26.76) = 79.683% kept
QD TYR 5 - HN ARG+ 78 50.000% * 20.3167% (0.32 0.51 5.59) = 20.317% kept
Peak 1653 (9.18, 8.80, 119.90 ppm):
1 chemical-shift based assignment, quality = 0.591, support = 5.18, residual support = 63.7:
T HN ILE 79 - HN ARG+ 78 100.000% *100.0000% (0.59 10.00 5.18 63.69) = 100.000% kept
Peak 1654 (8.82, 9.19, 127.38 ppm):
2 chemical-shift based assignments, quality = 0.675, support = 5.13, residual support = 63.1:
T HN ARG+ 78 - HN ILE 79 50.000% * 99.0380% (0.68 10.00 5.18 63.69) = 99.038% kept
HN THR 62 - HN ILE 79 50.000% * 0.9620% (0.65 1.00 0.20 0.02) = 0.962%
Peak 1655 (8.11, 8.80, 119.90 ppm):
8 chemical-shift based assignments, quality = 0.559, support = 2.07, residual support = 1.86:
HN GLU- 8 - HN ARG+ 78 12.500% * 52.4134% (0.57 3.13 3.03) = 52.413% kept
HN LYS+ 119 - HN ARG+ 78 12.500% * 18.1318% (0.66 0.94 0.56) = 18.132% kept
HN LEU 71 - HN ARG+ 78 12.500% * 13.4436% (0.37 1.23 1.04) = 13.444% kept
HN THR 2 - HN ARG+ 78 12.500% * 11.8055% (0.65 0.62 0.29) = 11.806% kept
HN GLY 25 - HN ARG+ 78 12.500% * 3.7683% (0.35 0.37 0.02) = 3.768% kept
HN THR 106 - HN ARG+ 78 12.500% * 0.3088% (0.53 0.02 0.02) = 0.309%
HN TYR 100 - HN ARG+ 78 12.500% * 0.0763% (0.13 0.02 0.02) = 0.076%
HN ASP- 54 - HN ARG+ 78 12.500% * 0.0522% (0.09 0.02 0.02) = 0.052%
Peak 1656 (7.30, 8.69, 131.78 ppm):
4 chemical-shift based assignments, quality = 0.644, support = 4.29, residual support = 37.4:
HE1 HIS 80 - HN ALA 81 25.000% * 79.9597% (0.68 4.94 46.68) = 79.960% kept
HN THR 14 - HN ALA 81 25.000% * 19.8476% (0.49 1.69 0.33) = 19.848% kept
QE PHE 91 - HN ALA 81 25.000% * 0.1239% (0.26 0.02 0.02) = 0.124%
HN ASP- 63 - HN ALA 81 25.000% * 0.0688% (0.15 0.02 0.02) = 0.069%
Peak 1657 (4.94, 8.62, 118.62 ppm):
3 chemical-shift based assignments, quality = 0.613, support = 4.74, residual support = 8.61:
HA ILE 48 - HN VAL 82 33.333% * 70.8883% (0.57 5.89 11.80) = 70.888% kept
HA GLU- 19 - HN VAL 82 33.333% * 29.0083% (0.71 1.95 0.84) = 29.008% kept
HA ASP- 6 - HN VAL 82 33.333% * 0.1034% (0.25 0.02 0.02) = 0.103%
Peak 1658 (6.70, 8.37, 123.75 ppm):
2 chemical-shift based assignments, quality = 0.395, support = 4.11, residual support = 40.0:
QD TYR 5 - HN VAL 4 50.000% * 84.1588% (0.43 4.53 47.09) = 84.159% kept
QD PHE 51 - HN VAL 4 50.000% * 15.8412% (0.20 1.86 2.24) = 15.841% kept
Peak 1659 (8.34, 8.34, 123.76 ppm):
1 diagonal assignment:
HN ASP- 83 - HN ASP- 83 (0.88) kept
Peak 1660 (8.61, 8.34, 123.76 ppm):
5 chemical-shift based assignments, quality = 0.788, support = 4.09, residual support = 18.5:
HN VAL 82 - HN ASP- 83 20.000% * 90.0587% (0.79 1.00 4.52 20.52) = 90.059% kept
HN LEU 57 - HN ASP- 83 20.000% * 4.9438% (0.74 1.00 0.27 0.02) = 4.944% kept
T HN LEU 61 - HN ASP- 83 20.000% * 4.4300% (0.88 10.00 0.02 0.02) = 4.430% kept
HN MET 1 - HN ASP- 83 20.000% * 0.4440% (0.88 1.00 0.02 0.02) = 0.444%
HN GLU- 19 - HN ASP- 83 20.000% * 0.1234% (0.25 1.00 0.02 0.02) = 0.123%
Peak 1661 (8.20, 8.65, 123.02 ppm):
9 chemical-shift based assignments, quality = 0.67, support = 2.3, residual support = 3.91:
T HN GLY 86 - HN VAL 84 11.111% * 70.6525% (0.67 10.00 2.79 5.41) = 70.653% kept
T HN GLY 64 - HN VAL 84 11.111% * 18.9174% (0.67 10.00 0.54 0.02) = 18.917% kept
HN GLY 87 - HN VAL 84 11.111% * 8.6073% (0.64 1.00 2.56 0.96) = 8.607% kept
HN LEU 31 - HN VAL 84 11.111% * 1.6199% (0.71 1.00 0.44 0.11) = 1.620% kept
HN ARG+ 115 - HN VAL 84 11.111% * 0.0635% (0.61 1.00 0.02 0.02) = 0.064%
HN MET 96 - HN VAL 84 11.111% * 0.0414% (0.40 1.00 0.02 0.02) = 0.041%
HN GLY 108 - HN VAL 84 11.111% * 0.0347% (0.33 1.00 0.02 0.02) = 0.035%
HN LYS+ 99 - HN VAL 84 11.111% * 0.0347% (0.33 1.00 0.02 0.02) = 0.035%
HN ASP- 93 - HN VAL 84 11.111% * 0.0285% (0.27 1.00 0.02 0.02) = 0.029%
Peak 1662 (4.54, 8.65, 123.02 ppm):
9 chemical-shift based assignments, quality = 0.754, support = 4.14, residual support = 17.7:
HA SER 45 - HN VAL 84 11.111% * 65.4941% (0.86 5.56 24.65) = 65.494% kept
HA THR 41 - HN VAL 84 11.111% * 16.3228% (0.57 2.10 6.21) = 16.323% kept
HB THR 10 - HN VAL 84 11.111% * 7.7003% (0.50 1.13 7.42) = 7.700% kept
HB THR 11 - HN VAL 84 11.111% * 3.8266% (0.22 1.28 0.14) = 3.827% kept
HA LYS+ 20 - HN VAL 84 11.111% * 3.3768% (0.85 0.29 0.02) = 3.377% kept
HA PRO 23 - HN VAL 84 11.111% * 2.8036% (0.67 0.31 0.02) = 2.804% kept
HA PHE 91 - HN VAL 84 11.111% * 0.2381% (0.87 0.02 0.02) = 0.238%
HA TYR 100 - HN VAL 84 11.111% * 0.2006% (0.74 0.02 0.02) = 0.201%
HA ASP- 93 - HN VAL 84 11.111% * 0.0371% (0.14 0.02 0.02) = 0.037%
Peak 1663 (4.51, 8.65, 116.66 ppm):
11 chemical-shift based assignments, quality = 0.474, support = 3.08, residual support = 8.48:
HA SER 45 - HN THR 85 9.091% * 51.0702% (0.34 5.04 16.13) = 51.070% kept
HA THR 41 - HN THR 85 9.091% * 26.7984% (0.65 1.37 0.73) = 26.798% kept
HA PRO 23 - HN THR 85 9.091% * 14.4013% (0.57 0.83 0.27) = 14.401% kept
HB THR 11 - HN THR 85 9.091% * 5.9711% (0.74 0.27 0.02) = 5.971% kept
HA ASP- 93 - HN THR 85 9.091% * 0.4054% (0.67 0.02 0.02) = 0.405%
HA MET 96 - HN THR 85 9.091% * 0.3620% (0.60 0.02 0.02) = 0.362%
HA THR 14 - HN THR 85 9.091% * 0.2742% (0.46 0.02 0.02) = 0.274%
HA LYS+ 20 - HN THR 85 9.091% * 0.2200% (0.37 0.02 0.02) = 0.220%
HA PHE 91 - HN THR 85 9.091% * 0.1858% (0.31 0.02 0.02) = 0.186%
HA ASP- 90 - HN THR 85 9.091% * 0.1858% (0.31 0.02 0.02) = 0.186%
HA THR 62 - HN THR 85 9.091% * 0.1257% (0.21 0.02 0.02) = 0.126%
Peak 1664 (4.68, 7.62, 112.95 ppm):
7 chemical-shift based assignments, quality = 0.684, support = 2.18, residual support = 19.0:
HA ASN 88 - HD21 ASN 88 14.286% * 45.1848% (0.54 3.25 41.31) = 45.185% kept
HA SER 27 - HD21 ASN 88 14.286% * 37.1104% (0.87 1.63 0.79) = 37.110% kept
HA MET 18 - HD21 ASN 88 14.286% * 12.5945% (0.84 0.58 0.14) = 12.594% kept
HA SER 67 - HD21 ASN 88 14.286% * 3.9338% (0.20 0.77 0.11) = 3.934% kept
HA ASP- 63 - HD21 ASN 88 14.286% * 1.0124% (0.43 0.09 0.02) = 1.012% kept
HA LEU 61 - HD21 ASN 88 14.286% * 0.1021% (0.20 0.02 0.85) = 0.102%
HA ASP- 52 - HD21 ASN 88 14.286% * 0.0620% (0.12 0.02 0.02) = 0.062%
Peak 1665 (4.79, 7.62, 112.95 ppm):
1 chemical-shift based assignment, quality = 0.571, support = 1.89, residual support = 9.83:
HA GLN 49 - HD21 ASN 88 100.000% *100.0000% (0.57 1.89 9.83) = 100.000% kept
Peak 1666 (4.49, 7.62, 112.95 ppm):
8 chemical-shift based assignments, quality = 0.753, support = 1.6, residual support = 2.33:
HA ALA 13 - HD21 ASN 88 12.500% * 54.9190% (0.87 1.85 3.46) = 54.919% kept
HA THR 14 - HD21 ASN 88 12.500% * 32.5126% (0.57 1.66 1.31) = 32.513% kept
HA THR 62 - HD21 ASN 88 12.500% * 11.0341% (0.84 0.39 0.02) = 11.034% kept
HA ASP- 90 - HD21 ASN 88 12.500% * 0.5057% (0.74 0.02 0.77) = 0.506%
HA ASP- 44 - HD21 ASN 88 12.500% * 0.4159% (0.61 0.02 0.02) = 0.416%
HA MET 96 - HD21 ASN 88 12.500% * 0.2714% (0.40 0.02 0.02) = 0.271%
HA ASP- 93 - HD21 ASN 88 12.500% * 0.2065% (0.30 0.02 0.02) = 0.207%
HB THR 11 - HD21 ASN 88 12.500% * 0.1348% (0.20 0.02 0.13) = 0.135%
Peak 1667 (4.49, 6.92, 112.94 ppm):
8 chemical-shift based assignments, quality = 0.762, support = 1.87, residual support = 2.28:
HA ALA 13 - HD22 ASN 88 12.500% * 54.8939% (0.88 2.52 3.46) = 54.894% kept
HA THR 14 - HD22 ASN 88 12.500% * 23.3531% (0.58 1.62 1.31) = 23.353% kept
HA ASP- 90 - HD22 ASN 88 12.500% * 8.5959% (0.75 0.46 0.77) = 8.596% kept
HA THR 62 - HD22 ASN 88 12.500% * 8.1018% (0.85 0.38 0.02) = 8.102% kept
HB THR 11 - HD22 ASN 88 12.500% * 4.3980% (0.20 0.89 0.13) = 4.398% kept
HA ASP- 44 - HD22 ASN 88 12.500% * 0.3058% (0.62 0.02 0.02) = 0.306%
HA MET 96 - HD22 ASN 88 12.500% * 0.1996% (0.40 0.02 0.02) = 0.200%
HA ASP- 93 - HD22 ASN 88 12.500% * 0.1519% (0.31 0.02 0.02) = 0.152%
Peak 1668 (4.68, 6.92, 112.94 ppm):
7 chemical-shift based assignments, quality = 0.668, support = 2.18, residual support = 25.1:
HA ASN 88 - HD22 ASN 88 14.286% * 60.1475% (0.55 3.20 41.31) = 60.147% kept
HA SER 27 - HD22 ASN 88 14.286% * 23.5421% (0.89 0.77 0.79) = 23.542% kept
HA MET 18 - HD22 ASN 88 14.286% * 14.5782% (0.85 0.50 0.14) = 14.578% kept
HA ASP- 63 - HD22 ASN 88 14.286% * 1.3720% (0.44 0.09 0.02) = 1.372% kept
HA SER 67 - HD22 ASN 88 14.286% * 0.1381% (0.20 0.02 0.11) = 0.138%
HA LEU 61 - HD22 ASN 88 14.286% * 0.1381% (0.20 0.02 0.85) = 0.138%
HA ASP- 52 - HD22 ASN 88 14.286% * 0.0840% (0.12 0.02 0.02) = 0.084%
Peak 1669 (4.80, 6.92, 112.94 ppm):
1 chemical-shift based assignment, quality = 0.807, support = 4.05, residual support = 9.83:
HA GLN 49 - HD22 ASN 88 100.000% *100.0000% (0.81 4.05 9.83) = 100.000% kept
Peak 1670 (4.81, 8.34, 118.89 ppm):
2 chemical-shift based assignments, quality = 0.929, support = 3.13, residual support = 9.72:
HA GLN 49 - HN ASN 88 50.000% * 92.0770% (0.99 3.29 9.83) = 92.077% kept
HA ASN 12 - HN ASN 88 50.000% * 7.9230% (0.22 1.27 8.46) = 7.923% kept
Peak 1671 (6.91, 8.34, 118.89 ppm):
3 chemical-shift based assignments, quality = 0.758, support = 2.62, residual support = 31.2:
HD22 ASN 88 - HN ASN 88 33.333% * 75.1725% (0.76 3.22 41.31) = 75.172% kept
HN GLY 59 - HN ASN 88 33.333% * 22.0085% (0.83 0.86 0.66) = 22.009% kept
QD TYR 22 - HN ASN 88 33.333% * 2.8190% (0.22 0.41 1.03) = 2.819% kept
Peak 1672 (7.16, 8.34, 118.89 ppm):
2 chemical-shift based assignments, quality = 0.804, support = 0.02, residual support = 0.02:
HH2 TRP 117 - HN ASN 88 50.000% * 64.7180% (0.96 0.02 0.02) = 64.718% kept
QD PHE 91 - HN ASN 88 50.000% * 35.2820% (0.52 0.02 0.02) = 35.282% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1673 (8.27, 8.48, 121.48 ppm):
10 chemical-shift based assignments, quality = 0.16, support = 2.7, residual support = 6.43:
T HN ASP- 90 - HN GLU- 89 10.000% * 87.8069% (0.15 10.00 3.05 7.32) = 87.807% kept
T HN ASP- 70 - HN GLU- 89 10.000% * 11.2630% (0.23 10.00 0.17 0.02) = 11.263% kept
T HN ASP- 70 - HN ASP- 15 10.000% * 0.4822% (0.08 10.00 0.02 0.02) = 0.482%
HN ASP- 55 - HN GLU- 89 10.000% * 0.1497% (0.26 1.00 0.02 0.02) = 0.150%
HN SER 103 - HN GLU- 89 10.000% * 0.1267% (0.22 1.00 0.02 0.02) = 0.127%
HN ASP- 55 - HN ASP- 15 10.000% * 0.0536% (0.09 1.00 0.02 0.02) = 0.054%
HN SER 103 - HN ASP- 15 10.000% * 0.0454% (0.08 1.00 0.02 0.02) = 0.045%
HN ASP- 90 - HN ASP- 15 10.000% * 0.0315% (0.05 1.00 0.02 0.02) = 0.031%
HN ASP- 52 - HN GLU- 89 10.000% * 0.0302% (0.05 1.00 0.02 0.02) = 0.030%
HN ASP- 52 - HN ASP- 15 10.000% * 0.0108% (0.02 1.00 0.02 0.02) = 0.011%
Peak 1674 (8.14, 8.14, 121.54 ppm):
2 diagonal assignments:
HN TYR 100 - HN TYR 100 (0.37) kept
HN TYR 107 - HN TYR 107 (0.27) kept
Peak 1675 (4.54, 8.14, 121.54 ppm):
14 chemical-shift based assignments, quality = 0.42, support = 3.21, residual support = 36.9:
O HA TYR 100 - HN TYR 100 7.143% * 99.0662% (0.42 10.0 3.24 37.23) = 99.066% kept
HA TYR 100 - HN TYR 107 7.143% * 0.1021% (0.44 1.0 0.02 0.02) = 0.102%
HB THR 10 - HN TYR 107 7.143% * 0.0861% (0.37 1.0 0.02 0.02) = 0.086%
HA PHE 91 - HN TYR 107 7.143% * 0.0861% (0.37 1.0 0.02 0.02) = 0.086%
HB THR 10 - HN TYR 100 7.143% * 0.0835% (0.36 1.0 0.02 0.02) = 0.083%
HA PHE 91 - HN TYR 100 7.143% * 0.0835% (0.36 1.0 0.02 0.23) = 0.083%
HA SER 45 - HN TYR 107 7.143% * 0.0825% (0.35 1.0 0.02 0.02) = 0.082%
HA SER 45 - HN TYR 100 7.143% * 0.0800% (0.34 1.0 0.02 0.02) = 0.080%
HA LYS+ 20 - HN TYR 107 7.143% * 0.0787% (0.34 1.0 0.02 0.02) = 0.079%
HA LYS+ 20 - HN TYR 100 7.143% * 0.0764% (0.33 1.0 0.02 1.46) = 0.076%
HA PRO 23 - HN TYR 107 7.143% * 0.0501% (0.21 1.0 0.02 0.02) = 0.050%
HA PRO 23 - HN TYR 100 7.143% * 0.0487% (0.21 1.0 0.02 0.02) = 0.049%
HA THR 41 - HN TYR 107 7.143% * 0.0387% (0.17 1.0 0.02 0.02) = 0.039%
HA THR 41 - HN TYR 100 7.143% * 0.0375% (0.16 1.0 0.02 0.02) = 0.038%
Peak 1676 (4.78, 8.14, 121.54 ppm):
2 chemical-shift based assignments, quality = 0.0677, support = 0.0963, residual support = 0.02:
HA GLN 49 - HN TYR 107 50.000% * 84.9830% (0.07 0.11 0.02) = 84.983% kept
HA GLN 49 - HN TYR 100 50.000% * 15.0170% (0.07 0.02 0.02) = 15.017% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1677 (7.04, 8.14, 121.54 ppm):
4 chemical-shift based assignments, quality = 0.235, support = 3.67, residual support = 35.1:
QD TYR 100 - HN TYR 100 25.000% * 94.3949% (0.24 3.87 37.23) = 94.395% kept
HD22 ASN 29 - HN TYR 107 25.000% * 3.5073% (0.12 0.28 0.02) = 3.507% kept
HD22 ASN 29 - HN TYR 100 25.000% * 1.5954% (0.12 0.13 0.02) = 1.595% kept
QD TYR 100 - HN TYR 107 25.000% * 0.5025% (0.25 0.02 0.02) = 0.502%
Peak 1678 (8.10, 8.35, 121.42 ppm):
7 chemical-shift based assignments, quality = 0.347, support = 2.39, residual support = 7.29:
T HN THR 106 - HN ASP- 105 14.286% * 78.5041% (0.36 10.00 2.87 9.16) = 78.504% kept
T HN THR 2 - HN ASP- 105 14.286% * 20.2457% (0.28 10.00 0.67 0.50) = 20.246% kept
HN LEU 71 - HN ASP- 105 14.286% * 1.1009% (0.38 1.00 0.27 0.02) = 1.101% kept
HN LYS+ 119 - HN ASP- 105 14.286% * 0.0503% (0.23 1.00 0.02 0.02) = 0.050%
HN ASP- 54 - HN ASP- 105 14.286% * 0.0503% (0.23 1.00 0.02 0.02) = 0.050%
HN GLU- 8 - HN ASP- 105 14.286% * 0.0256% (0.12 1.00 0.02 0.02) = 0.026%
HN ASP- 30 - HN ASP- 105 14.286% * 0.0231% (0.11 1.00 0.02 0.02) = 0.023%
Peak 1679 (7.30, 8.18, 110.29 ppm):
4 chemical-shift based assignments, quality = 0.455, support = 0.379, residual support = 0.263:
HN THR 14 - HN GLY 108 25.000% * 90.4554% (0.45 0.42 0.29) = 90.455% kept
HE1 HIS 80 - HN GLY 108 25.000% * 5.9827% (0.63 0.02 0.02) = 5.983% kept
QE PHE 91 - HN GLY 108 25.000% * 2.2907% (0.24 0.02 0.02) = 2.291% kept
HN ASP- 63 - HN GLY 108 25.000% * 1.2712% (0.13 0.02 0.02) = 1.271% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1680 (7.10, 8.18, 110.29 ppm):
1 chemical-shift based assignment, quality = 0.42, support = 3.99, residual support = 15.6:
QD TYR 107 - HN GLY 108 100.000% *100.0000% (0.42 3.99 15.56) = 100.000% kept
Peak 1681 (8.40, 8.40, 122.50 ppm):
2 diagonal assignments:
HN ARG+ 110 - HN ARG+ 110 (0.97) kept
HN LEU 50 - HN LEU 50 (0.12) kept
Peak 1682 (7.99, 8.40, 122.50 ppm):
8 chemical-shift based assignments, quality = 0.617, support = 1.17, residual support = 2.01:
T HN LYS+ 109 - HN ARG+ 110 12.500% * 68.4907% (0.67 10.00 1.41 2.67) = 68.491% kept
T HN ALA 24 - HN LEU 50 12.500% * 17.2808% (0.23 10.00 1.04 1.07) = 17.281% kept
T HN ALA 24 - HN ARG+ 110 12.500% * 13.2755% (0.88 10.00 0.21 0.02) = 13.276% kept
HD21 ASN 12 - HN LEU 50 12.500% * 0.4726% (0.09 1.00 0.75 0.11) = 0.473%
T HN LYS+ 109 - HN LEU 50 12.500% * 0.2538% (0.18 10.00 0.02 0.02) = 0.254%
HN ALA 65 - HN ARG+ 110 12.500% * 0.1413% (0.98 1.00 0.02 0.02) = 0.141%
HD21 ASN 12 - HN ARG+ 110 12.500% * 0.0483% (0.33 1.00 0.02 0.02) = 0.048%
HN ALA 65 - HN LEU 50 12.500% * 0.0369% (0.26 1.00 0.02 0.02) = 0.037%
Peak 1683 (7.31, 8.40, 122.50 ppm):
6 chemical-shift based assignments, quality = 0.516, support = 0.571, residual support = 1.22:
HN THR 14 - HN ARG+ 110 16.667% * 52.9709% (0.82 0.38 0.17) = 52.971% kept
HN THR 14 - HN LEU 50 16.667% * 27.3099% (0.21 0.75 0.25) = 27.310% kept
HE1 HIS 80 - HN LEU 50 16.667% * 17.1729% (0.11 0.96 6.22) = 17.173% kept
HE1 HIS 80 - HN ARG+ 110 16.667% * 1.3744% (0.40 0.02 0.02) = 1.374% kept
HN THR 41 - HN ARG+ 110 16.667% * 0.9295% (0.27 0.02 0.02) = 0.929%
HN THR 41 - HN LEU 50 16.667% * 0.2424% (0.07 0.02 0.02) = 0.242%
Peak 1684 (8.11, 8.11, 123.66 ppm):
1 diagonal assignment:
HN LYS+ 119 - HN LYS+ 119 (0.96) kept
Peak 1685 (8.20, 8.20, 123.95 ppm):
2 diagonal assignments:
HN ARG+ 115 - HN ARG+ 115 (0.44) kept
HN LEU 31 - HN LEU 31 (0.39) kept
Peak 1686 (8.07, 8.07, 121.86 ppm):
2 diagonal assignments:
HN VAL 114 - HN VAL 114 (0.33) kept
HN ASP- 30 - HN ASP- 30 (0.20) kept
Peak 1687 (4.77, 8.07, 121.86 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1688 (4.38, 8.07, 121.86 ppm):
16 chemical-shift based assignments, quality = 0.188, support = 3.51, residual support = 31.2:
O HA ASP- 30 - HN ASP- 30 6.250% * 88.4035% (0.19 10.0 3.78 35.20) = 88.403% kept
HA ASP- 70 - HN ASP- 30 6.250% * 8.3824% (0.18 1.0 2.00 1.26) = 8.382% kept
HA LYS+ 58 - HN ASP- 30 6.250% * 1.6629% (0.19 1.0 0.39 0.02) = 1.663% kept
HA ARG+ 110 - HN VAL 114 6.250% * 0.2456% (0.53 1.0 0.02 0.02) = 0.246%
HA ASP- 30 - HN VAL 114 6.250% * 0.2344% (0.51 1.0 0.02 0.02) = 0.234%
HA LYS+ 58 - HN VAL 114 6.250% * 0.2288% (0.50 1.0 0.02 0.02) = 0.229%
HA ASP- 70 - HN VAL 114 6.250% * 0.2223% (0.48 1.0 0.02 0.02) = 0.222%
HA VAL 4 - HN VAL 114 6.250% * 0.1503% (0.33 1.0 0.02 0.02) = 0.150%
HA GLN 56 - HN VAL 114 6.250% * 0.0930% (0.20 1.0 0.02 0.02) = 0.093%
HA ARG+ 110 - HN ASP- 30 6.250% * 0.0926% (0.20 1.0 0.02 0.02) = 0.093%
HA1 GLY 59 - HN VAL 114 6.250% * 0.0845% (0.18 1.0 0.02 0.02) = 0.085%
HA VAL 4 - HN ASP- 30 6.250% * 0.0567% (0.12 1.0 0.02 0.02) = 0.057%
HB2 SER 67 - HN VAL 114 6.250% * 0.0552% (0.12 1.0 0.02 0.02) = 0.055%
HA GLN 56 - HN ASP- 30 6.250% * 0.0351% (0.08 1.0 0.02 0.02) = 0.035%
HA1 GLY 59 - HN ASP- 30 6.250% * 0.0319% (0.07 1.0 0.02 0.02) = 0.032%
HB2 SER 67 - HN ASP- 30 6.250% * 0.0208% (0.05 1.0 0.02 0.02) = 0.021%
Peak 1689 (1.81, 9.47, 119.43 ppm):
6 chemical-shift based assignments, quality = 0.856, support = 2.47, residual support = 28.2:
HB3 MET 46 - HN THR 10 16.667% * 82.8264% (0.90 2.92 30.96) = 82.826% kept
HG LEU 35 - HN THR 10 16.667% * 6.8324% (0.75 0.29 17.02) = 6.832% kept
HB2 LEU 35 - HN THR 10 16.667% * 6.7614% (0.75 0.29 17.02) = 6.761% kept
HB2 LEU 50 - HN THR 10 16.667% * 3.1995% (0.24 0.42 7.54) = 3.199% kept
HG2 LYS+ 32 - HN THR 10 16.667% * 0.2095% (0.33 0.02 5.10) = 0.210%
QB GLU- 3 - HN THR 10 16.667% * 0.1708% (0.27 0.02 0.85) = 0.171%
Peak 1690 (2.59, 9.47, 119.43 ppm):
8 chemical-shift based assignments, quality = 0.872, support = 2.28, residual support = 17.0:
HB3 HIS 80 - HN THR 10 12.500% * 81.0362% (0.97 2.62 15.58) = 81.036% kept
QG MET 18 - HN THR 10 12.500% * 15.9866% (0.51 0.98 27.29) = 15.987% kept
HB3 ASP- 93 - HN THR 10 12.500% * 0.6180% (0.97 0.02 0.02) = 0.618%
HB3 TYR 5 - HN THR 10 12.500% * 0.5859% (0.92 0.02 8.06) = 0.586%
HB3 ASP- 75 - HN THR 10 12.500% * 0.5717% (0.90 0.02 0.02) = 0.572%
HB3 ASP- 6 - HN THR 10 12.500% * 0.4254% (0.67 0.02 1.47) = 0.425%
QE LYS+ 99 - HN THR 10 12.500% * 0.4006% (0.63 0.02 0.02) = 0.401%
QB ASN 29 - HN THR 10 12.500% * 0.3756% (0.59 0.02 0.11) = 0.376%
Peak 1691 (1.34, 9.13, 124.51 ppm):
24 chemical-shift based assignments, quality = 0.603, support = 1.89, residual support = 11.6:
HB2 LYS+ 20 - HN ILE 9 4.167% * 31.2322% (0.99 1.83 6.69) = 31.232% kept
QG2 THR 10 - HN ILE 9 4.167% * 15.8996% (0.29 3.17 39.04) = 15.900% kept
HB3 LEU 7 - HN ILE 9 4.167% * 11.4354% (0.56 1.18 1.38) = 11.435% kept
HB3 LEU 35 - HN ILE 9 4.167% * 10.3065% (0.83 0.72 0.02) = 10.306% kept
HB3 LYS+ 58 - HN ILE 9 4.167% * 9.0716% (0.61 0.87 2.42) = 9.072% kept
HG3 ARG+ 47 - HN ILE 48 4.167% * 6.4438% (0.06 5.94 35.26) = 6.444% kept
HG2 LYS+ 20 - HN ILE 9 4.167% * 5.5522% (0.41 0.79 6.69) = 5.552% kept
HG3 LYS+ 58 - HN ILE 9 4.167% * 2.2625% (0.48 0.27 2.42) = 2.262% kept
QG2 THR 10 - HN ILE 48 4.167% * 1.4840% (0.02 3.73 11.32) = 1.484% kept
HB3 LYS+ 58 - HN ILE 48 4.167% * 1.3249% (0.05 1.60 1.60) = 1.325% kept
HB2 LYS+ 20 - HN ILE 48 4.167% * 1.0753% (0.08 0.80 2.37) = 1.075% kept
HB3 LEU 35 - HN ILE 48 4.167% * 1.0064% (0.07 0.89 0.78) = 1.006% kept
HG3 LYS+ 58 - HN ILE 48 4.167% * 0.8245% (0.04 1.25 1.60) = 0.825%
HB3 LEU 28 - HN ILE 48 4.167% * 0.4530% (0.08 0.34 0.02) = 0.453%
HB3 LEU 28 - HN ILE 9 4.167% * 0.3412% (0.99 0.02 0.02) = 0.341%
HG2 LYS+ 20 - HN ILE 48 4.167% * 0.3292% (0.03 0.59 2.37) = 0.329%
QG LYS+ 120 - HN ILE 9 4.167% * 0.2857% (0.83 0.02 0.02) = 0.286%
HG3 ARG+ 47 - HN ILE 9 4.167% * 0.2739% (0.80 0.02 0.82) = 0.274%
QG LYS+ 109 - HN ILE 9 4.167% * 0.2739% (0.80 0.02 0.02) = 0.274%
HG LEU 28 - HN ILE 9 4.167% * 0.0599% (0.17 0.02 0.02) = 0.060%
QG LYS+ 120 - HN ILE 48 4.167% * 0.0226% (0.07 0.02 0.02) = 0.023%
QG LYS+ 109 - HN ILE 48 4.167% * 0.0217% (0.06 0.02 0.02) = 0.022%
HB3 LEU 7 - HN ILE 48 4.167% * 0.0153% (0.04 0.02 0.02) = 0.015%
HG LEU 28 - HN ILE 48 4.167% * 0.0047% (0.01 0.02 0.02) = 0.005%
Peak 1692 (1.13, 8.92, 125.25 ppm):
9 chemical-shift based assignments, quality = 0.764, support = 2.09, residual support = 6.48:
HB3 LYS+ 20 - HN LEU 7 11.111% * 39.6495% (0.93 2.58 10.46) = 39.650% kept
QG2 THR 10 - HN LEU 7 11.111% * 24.6451% (0.84 1.78 1.13) = 24.645% kept
HG3 LYS+ 20 - HN LEU 7 11.111% * 18.8692% (0.40 2.89 10.46) = 18.869% kept
HB3 LEU 68 - HN LEU 7 11.111% * 6.3803% (0.93 0.42 0.48) = 6.380% kept
HG3 ARG+ 78 - HN LEU 7 11.111% * 3.8833% (0.93 0.25 1.04) = 3.883% kept
QG2 THR 11 - HN LEU 7 11.111% * 3.6940% (0.30 0.75 0.02) = 3.694% kept
HG3 LYS+ 32 - HN LEU 7 11.111% * 2.2434% (0.15 0.91 0.33) = 2.243% kept
QG2 THR 2 - HN LEU 7 11.111% * 0.3179% (0.97 0.02 0.02) = 0.318%
QG2 THR 14 - HN LEU 7 11.111% * 0.3172% (0.97 0.02 0.02) = 0.317%
Peak 1693 (1.50, 9.24, 123.98 ppm):
8 chemical-shift based assignments, quality = 0.593, support = 1.59, residual support = 6.79:
QD LYS+ 21 - HN ASP- 6 12.500% * 43.2743% (0.54 2.41 11.29) = 43.274% kept
HB2 LYS+ 21 - HN ASP- 6 12.500% * 16.7395% (0.22 2.27 11.29) = 16.739% kept
HG12 ILE 9 - HN ASP- 6 12.500% * 16.4174% (0.88 0.57 0.02) = 16.417% kept
HB3 ARG+ 47 - HN ASP- 6 12.500% * 11.5222% (0.78 0.45 0.02) = 11.522% kept
QD LYS+ 32 - HN ASP- 6 12.500% * 5.1332% (0.75 0.21 0.02) = 5.133% kept
HB3 LYS+ 58 - HN ASP- 6 12.500% * 4.7446% (0.76 0.19 0.02) = 4.745% kept
QG LYS+ 33 - HN ASP- 6 12.500% * 1.9860% (0.68 0.09 0.02) = 1.986% kept
QD LYS+ 118 - HN ASP- 6 12.500% * 0.1829% (0.28 0.02 0.02) = 0.183%
Peak 1694 (1.89, 8.37, 123.75 ppm):
11 chemical-shift based assignments, quality = 0.823, support = 3.54, residual support = 17.6:
HG3 GLU- 3 - HN VAL 4 9.091% * 82.2839% (0.88 4.20 21.31) = 82.284% kept
HB3 LYS+ 33 - HN VAL 4 9.091% * 9.4779% (0.68 0.63 0.02) = 9.478% kept
HB2 LYS+ 69 - HN VAL 4 9.091% * 3.7414% (0.27 0.61 0.32) = 3.741% kept
QB GLU- 89 - HN VAL 4 9.091% * 1.6737% (0.74 0.10 0.02) = 1.674% kept
QB GLU- 101 - HN VAL 4 9.091% * 1.4705% (0.84 0.08 0.02) = 1.471% kept
HB3 GLN 56 - HN VAL 4 9.091% * 0.3304% (0.20 0.08 0.02) = 0.330%
HB VAL 39 - HN VAL 4 9.091% * 0.3021% (0.68 0.02 0.02) = 0.302%
QB GLU- 98 - HN VAL 4 9.091% * 0.2397% (0.54 0.02 0.02) = 0.240%
HB2 LYS+ 66 - HN VAL 4 9.091% * 0.2080% (0.47 0.02 0.02) = 0.208%
QB GLU- 94 - HN VAL 4 9.091% * 0.1625% (0.36 0.02 0.02) = 0.163%
QB GLU- 60 - HN VAL 4 9.091% * 0.1099% (0.25 0.02 0.02) = 0.110%
Peak 1695 (2.20, 8.37, 123.75 ppm):
12 chemical-shift based assignments, quality = 0.668, support = 2.37, residual support = 11.3:
HG2 GLU- 3 - HN VAL 4 8.333% * 49.2559% (0.74 3.82 21.31) = 49.256% kept
HG2 PRO 23 - HN VAL 4 8.333% * 13.5163% (0.50 1.55 4.96) = 13.516% kept
HG LEU 68 - HN VAL 4 8.333% * 12.2991% (0.68 1.04 0.17) = 12.299% kept
HB2 LEU 68 - HN VAL 4 8.333% * 9.8158% (0.57 0.98 0.17) = 9.816% kept
HG3 GLU- 36 - HN VAL 4 8.333% * 5.2285% (0.84 0.36 0.02) = 5.229% kept
HB2 MET 26 - HN VAL 4 8.333% * 3.2919% (0.68 0.28 2.11) = 3.292% kept
HG2 GLN 49 - HN VAL 4 8.333% * 3.1456% (0.30 0.60 0.02) = 3.146% kept
QG GLU- 89 - HN VAL 4 8.333% * 2.8994% (0.68 0.25 0.02) = 2.899% kept
HG3 GLU- 19 - HN VAL 4 8.333% * 0.1995% (0.57 0.02 0.02) = 0.200%
QG GLU- 101 - HN VAL 4 8.333% * 0.1623% (0.47 0.02 0.02) = 0.162%
QG GLU- 98 - HN VAL 4 8.333% * 0.1383% (0.40 0.02 0.02) = 0.138%
HB2 GLU- 36 - HN VAL 4 8.333% * 0.0476% (0.14 0.02 0.02) = 0.048%
Peak 1696 (4.17, 8.35, 109.39 ppm):
9 chemical-shift based assignments, quality = 0.832, support = 0.583, residual support = 4.06:
HB THR 14 - HN THR 11 11.111% * 40.7023% (0.89 0.82 9.88) = 40.702% kept
HA VAL 84 - HN THR 11 11.111% * 25.8633% (0.72 0.64 0.14) = 25.863% kept
HA LEU 37 - HN THR 11 11.111% * 18.1341% (0.94 0.35 0.02) = 18.134% kept
HA LYS+ 118 - HN THR 11 11.111% * 9.8219% (0.86 0.20 0.02) = 9.822% kept
HA THR 85 - HN THR 11 11.111% * 2.8156% (0.60 0.08 0.02) = 2.816% kept
HA GLU- 89 - HN THR 11 11.111% * 1.0511% (0.94 0.02 0.02) = 1.051% kept
HA GLU- 98 - HN THR 11 11.111% * 0.8897% (0.80 0.02 0.02) = 0.890%
HA1 GLY 76 - HN THR 11 11.111% * 0.3790% (0.34 0.02 0.02) = 0.379%
HA THR 2 - HN THR 11 11.111% * 0.3429% (0.31 0.02 0.02) = 0.343%
Peak 1697 (1.86, 8.50, 116.80 ppm):
12 chemical-shift based assignments, quality = 0.77, support = 2.08, residual support = 12.2:
HB VAL 82 - HN ASN 12 8.333% * 35.0592% (0.77 2.87 28.00) = 35.059% kept
HB2 LYS+ 58 - HN ASN 12 8.333% * 33.6212% (0.88 2.41 5.81) = 33.621% kept
QB GLU- 60 - HN ASN 12 8.333% * 15.7718% (0.74 1.34 2.43) = 15.772% kept
HB2 LYS+ 69 - HN ASN 12 8.333% * 3.8471% (0.71 0.34 0.02) = 3.847% kept
QB LYS+ 32 - HN ASN 12 8.333% * 3.3717% (0.77 0.28 0.02) = 3.372% kept
HG3 PRO 17 - HN ASN 12 8.333% * 2.2637% (0.80 0.18 0.02) = 2.264% kept
QB GLU- 89 - HN ASN 12 8.333% * 1.9458% (0.25 0.50 1.63) = 1.946% kept
HB VAL 39 - HN ASN 12 8.333% * 1.6295% (0.30 0.34 2.04) = 1.630% kept
HB2 LEU 50 - HN ASN 12 8.333% * 1.4986% (0.27 0.34 0.11) = 1.499% kept
HG2 LYS+ 32 - HN ASN 12 8.333% * 0.8049% (0.20 0.26 0.02) = 0.805%
QB GLU- 98 - HN ASN 12 8.333% * 0.1370% (0.43 0.02 0.02) = 0.137%
QB GLU- 101 - HN ASN 12 8.333% * 0.0493% (0.16 0.02 0.02) = 0.049%
Peak 1698 (2.18, 8.50, 116.80 ppm):
11 chemical-shift based assignments, quality = 0.829, support = 1.38, residual support = 4.63:
HB2 MET 26 - HN ASN 12 9.091% * 23.3856% (0.84 2.15 9.03) = 23.386% kept
QG GLU- 89 - HN ASN 12 9.091% * 15.7825% (0.84 1.45 1.63) = 15.782% kept
HB2 LEU 68 - HN ASN 12 9.091% * 15.2378% (0.88 1.34 6.42) = 15.238% kept
HG LEU 68 - HN ASN 12 9.091% * 15.1432% (0.84 1.39 6.42) = 15.143% kept
HG3 GLU- 19 - HN ASN 12 9.091% * 12.9896% (0.88 1.14 0.67) = 12.990% kept
QG GLU- 101 - HN ASN 12 9.091% * 5.4535% (0.89 0.48 0.02) = 5.453% kept
HG2 GLU- 3 - HN ASN 12 9.091% * 4.9937% (0.80 0.48 0.26) = 4.994% kept
HB2 GLU- 36 - HN ASN 12 9.091% * 4.4641% (0.61 0.56 3.14) = 4.464% kept
HG3 GLU- 36 - HN ASN 12 9.091% * 2.2214% (0.33 0.51 3.14) = 2.221% kept
QG GLU- 98 - HN ASN 12 9.091% * 0.2255% (0.87 0.02 0.02) = 0.226%
HB ILE 48 - HN ASN 12 9.091% * 0.1031% (0.40 0.02 0.13) = 0.103%
Peak 1699 (2.43, 8.50, 116.80 ppm):
2 chemical-shift based assignments, quality = 0.682, support = 2.15, residual support = 10.0:
HG3 MET 26 - HN ASN 12 50.000% * 53.7591% (0.74 2.10 9.03) = 53.759% kept
HB3 ASP- 83 - HN ASN 12 50.000% * 46.2409% (0.61 2.20 11.13) = 46.241% kept
Peak 1700 (2.44, 7.96, 114.55 ppm):
3 chemical-shift based assignments, quality = 0.451, support = 3.11, residual support = 9.94:
HB3 ASP- 83 - HD21 ASN 12 33.333% * 56.7904% (0.57 2.87 11.13) = 56.790% kept
HG3 MET 26 - HD21 ASN 12 33.333% * 40.0235% (0.31 3.64 9.03) = 40.023% kept
HB3 ASP- 90 - HD21 ASN 12 33.333% * 3.1861% (0.12 0.77 0.31) = 3.186% kept
Peak 1701 (2.18, 7.96, 114.55 ppm):
11 chemical-shift based assignments, quality = 0.526, support = 2.63, residual support = 4.8:
HB2 MET 26 - HD21 ASN 12 9.091% * 19.7284% (0.57 3.45 9.03) = 19.728% kept
HB2 LEU 68 - HD21 ASN 12 9.091% * 17.4576% (0.59 2.91 6.42) = 17.458% kept
HG LEU 68 - HD21 ASN 12 9.091% * 16.9414% (0.57 2.96 6.42) = 16.941% kept
QG GLU- 89 - HD21 ASN 12 9.091% * 13.0980% (0.57 2.29 1.63) = 13.098% kept
HB2 GLU- 36 - HD21 ASN 12 9.091% * 12.4137% (0.41 2.99 3.14) = 12.414% kept
HG2 GLU- 3 - HD21 ASN 12 9.091% * 5.8872% (0.54 1.09 0.26) = 5.887% kept
HG3 GLU- 36 - HD21 ASN 12 9.091% * 5.7077% (0.22 2.52 3.14) = 5.708% kept
QG GLU- 101 - HD21 ASN 12 9.091% * 5.1357% (0.60 0.85 0.02) = 5.136% kept
HB ILE 48 - HD21 ASN 12 9.091% * 1.7961% (0.27 0.66 0.13) = 1.796% kept
HG3 GLU- 19 - HD21 ASN 12 9.091% * 1.7158% (0.59 0.29 0.67) = 1.716% kept
QG GLU- 98 - HD21 ASN 12 9.091% * 0.1185% (0.59 0.02 0.02) = 0.118%
Peak 1702 (1.86, 7.96, 114.55 ppm):
12 chemical-shift based assignments, quality = 0.502, support = 2.25, residual support = 9.55:
HB2 LYS+ 58 - HD21 ASN 12 8.333% * 33.5891% (0.59 3.18 5.81) = 33.589% kept
HB VAL 82 - HD21 ASN 12 8.333% * 25.3704% (0.52 2.74 28.00) = 25.370% kept
QB GLU- 60 - HD21 ASN 12 8.333% * 16.2205% (0.50 1.82 2.43) = 16.221% kept
QB LYS+ 32 - HD21 ASN 12 8.333% * 4.9047% (0.52 0.53 0.02) = 4.905% kept
HB2 LYS+ 69 - HD21 ASN 12 8.333% * 4.7171% (0.48 0.55 0.02) = 4.717% kept
HG3 PRO 17 - HD21 ASN 12 8.333% * 4.3666% (0.54 0.46 0.02) = 4.367% kept
HB2 LEU 50 - HD21 ASN 12 8.333% * 4.1888% (0.18 1.27 0.11) = 4.189% kept
QB GLU- 89 - HD21 ASN 12 8.333% * 3.7811% (0.17 1.28 1.63) = 3.781% kept
HB VAL 39 - HD21 ASN 12 8.333% * 1.5319% (0.20 0.42 2.04) = 1.532% kept
QB GLU- 101 - HD21 ASN 12 8.333% * 1.1786% (0.10 0.63 0.02) = 1.179% kept
QB GLU- 98 - HD21 ASN 12 8.333% * 0.1037% (0.29 0.02 0.02) = 0.104%
HG2 LYS+ 32 - HD21 ASN 12 8.333% * 0.0474% (0.13 0.02 0.02) = 0.047%
Peak 1703 (1.43, 7.96, 114.55 ppm):
9 chemical-shift based assignments, quality = 0.532, support = 3.16, residual support = 9.85:
QB ALA 13 - HD21 ASN 12 11.111% * 30.1730% (0.60 3.85 20.56) = 30.173% kept
HB3 LYS+ 58 - HD21 ASN 12 11.111% * 28.0920% (0.59 3.66 5.81) = 28.092% kept
HG2 LYS+ 58 - HD21 ASN 12 11.111% * 21.9832% (0.59 2.82 5.81) = 21.983% kept
QG2 THR 10 - HD21 ASN 12 11.111% * 5.1339% (0.09 4.40 13.33) = 5.134% kept
HG3 LYS+ 66 - HD21 ASN 12 11.111% * 4.2582% (0.55 0.59 0.17) = 4.258% kept
HG13 ILE 9 - HD21 ASN 12 11.111% * 3.7927% (0.27 1.08 0.02) = 3.793% kept
QB ALA 65 - HD21 ASN 12 11.111% * 3.7927% (0.34 0.85 0.89) = 3.793% kept
HG2 ARG+ 78 - HD21 ASN 12 11.111% * 2.7500% (0.20 1.03 0.46) = 2.750% kept
HB2 ARG+ 74 - HD21 ASN 12 11.111% * 0.0242% (0.09 0.02 0.02) = 0.024%
Peak 1704 (0.84, 7.96, 114.55 ppm):
12 chemical-shift based assignments, quality = 0.465, support = 2.39, residual support = 6.69:
QG2 THR 10 - HD21 ASN 12 8.333% * 37.5834% (0.43 4.40 13.33) = 37.583% kept
QD1 LEU 68 - HD21 ASN 12 8.333% * 19.3207% (0.46 2.11 6.42) = 19.321% kept
QD2 LEU 37 - HD21 ASN 12 8.333% * 12.4614% (0.41 1.51 2.26) = 12.461% kept
QG2 VAL 39 - HD21 ASN 12 8.333% * 7.5569% (0.60 0.63 2.04) = 7.557% kept
QG1 VAL 84 - HD21 ASN 12 8.333% * 5.7642% (0.59 0.49 0.02) = 5.764% kept
QG2 VAL 84 - HD21 ASN 12 8.333% * 5.3087% (0.55 0.48 0.02) = 5.309% kept
HG LEU 71 - HD21 ASN 12 8.333% * 3.7248% (0.46 0.41 0.02) = 3.725% kept
QG2 ILE 9 - HD21 ASN 12 8.333% * 2.9971% (0.60 0.25 0.02) = 2.997% kept
QD1 ILE 9 - HD21 ASN 12 8.333% * 2.0803% (0.58 0.18 0.02) = 2.080% kept
QD1 LEU 50 - HD21 ASN 12 8.333% * 1.8704% (0.22 0.42 0.11) = 1.870% kept
QG2 ILE 79 - HD21 ASN 12 8.333% * 1.0229% (0.54 0.10 0.02) = 1.023% kept
QD1 LEU 7 - HD21 ASN 12 8.333% * 0.3094% (0.12 0.13 0.02) = 0.309%
Peak 1705 (1.43, 7.34, 114.66 ppm):
9 chemical-shift based assignments, quality = 0.464, support = 2.7, residual support = 9.44:
QB ALA 13 - HD22 ASN 12 11.111% * 28.2128% (0.52 3.19 20.56) = 28.213% kept
HB3 LYS+ 58 - HD22 ASN 12 11.111% * 28.2024% (0.51 3.25 5.81) = 28.202% kept
HG2 LYS+ 58 - HD22 ASN 12 11.111% * 21.7666% (0.51 2.48 5.81) = 21.767% kept
HG3 LYS+ 66 - HD22 ASN 12 11.111% * 7.5795% (0.48 0.93 0.17) = 7.580% kept
QB ALA 65 - HD22 ASN 12 11.111% * 5.1251% (0.29 1.02 0.89) = 5.125% kept
QG2 THR 10 - HD22 ASN 12 11.111% * 4.9994% (0.08 3.79 13.33) = 4.999% kept
HG2 ARG+ 78 - HD22 ASN 12 11.111% * 2.6158% (0.18 0.86 0.46) = 2.616% kept
HG13 ILE 9 - HD22 ASN 12 11.111% * 1.4709% (0.23 0.37 0.02) = 1.471% kept
HB2 ARG+ 74 - HD22 ASN 12 11.111% * 0.0274% (0.08 0.02 0.02) = 0.027%
Peak 1706 (1.85, 7.34, 114.66 ppm):
12 chemical-shift based assignments, quality = 0.412, support = 2.09, residual support = 12.1:
HB VAL 82 - HD22 ASN 12 8.333% * 35.8716% (0.52 2.66 28.00) = 35.872% kept
HB2 LYS+ 58 - HD22 ASN 12 8.333% * 30.1518% (0.42 2.79 5.81) = 30.152% kept
QB LYS+ 32 - HD22 ASN 12 8.333% * 7.4336% (0.52 0.55 0.02) = 7.434% kept
HB2 LEU 50 - HD22 ASN 12 8.333% * 7.3505% (0.31 0.90 0.11) = 7.351% kept
QB GLU- 60 - HD22 ASN 12 8.333% * 7.0507% (0.27 0.99 2.43) = 7.051% kept
HB2 LYS+ 69 - HD22 ASN 12 8.333% * 3.5561% (0.25 0.54 0.02) = 3.556% kept
HB VAL 39 - HD22 ASN 12 8.333% * 3.2916% (0.07 1.80 2.04) = 3.292% kept
HB2 LEU 35 - HD22 ASN 12 8.333% * 2.1128% (0.08 1.01 0.26) = 2.113% kept
HG LEU 35 - HD22 ASN 12 8.333% * 1.8584% (0.08 0.89 0.26) = 1.858% kept
HG3 PRO 17 - HD22 ASN 12 8.333% * 1.1314% (0.52 0.08 0.02) = 1.131% kept
HG2 LYS+ 32 - HD22 ASN 12 8.333% * 0.1313% (0.25 0.02 0.02) = 0.131%
QB GLU- 98 - HD22 ASN 12 8.333% * 0.0601% (0.12 0.02 0.02) = 0.060%
Peak 1707 (2.18, 7.34, 114.66 ppm):
11 chemical-shift based assignments, quality = 0.465, support = 2.29, residual support = 4.87:
HB2 MET 26 - HD22 ASN 12 9.091% * 21.1956% (0.49 3.24 9.03) = 21.196% kept
HB2 LEU 68 - HD22 ASN 12 9.091% * 17.7045% (0.51 2.59 6.42) = 17.704% kept
HG LEU 68 - HD22 ASN 12 9.091% * 16.7041% (0.49 2.56 6.42) = 16.704% kept
QG GLU- 89 - HD22 ASN 12 9.091% * 12.5054% (0.49 1.91 1.63) = 12.505% kept
HB2 GLU- 36 - HD22 ASN 12 9.091% * 10.6581% (0.36 2.25 3.14) = 10.658% kept
QG GLU- 101 - HD22 ASN 12 9.091% * 6.3922% (0.52 0.93 0.02) = 6.392% kept
HG2 GLU- 3 - HD22 ASN 12 9.091% * 5.7900% (0.46 0.93 0.26) = 5.790% kept
HG3 GLU- 36 - HD22 ASN 12 9.091% * 5.1368% (0.19 1.98 3.14) = 5.137% kept
HG3 GLU- 19 - HD22 ASN 12 9.091% * 3.7161% (0.51 0.54 0.67) = 3.716% kept
QG GLU- 98 - HD22 ASN 12 9.091% * 0.1354% (0.51 0.02 0.02) = 0.135%
HB ILE 48 - HD22 ASN 12 9.091% * 0.0619% (0.23 0.02 0.13) = 0.062%
Peak 1708 (4.51, 7.96, 114.55 ppm):
12 chemical-shift based assignments, quality = 0.473, support = 3.44, residual support = 21.8:
HB THR 11 - HD21 ASN 12 8.333% * 59.5772% (0.57 4.62 29.93) = 59.577% kept
HA ASP- 90 - HD21 ASN 12 8.333% * 13.1402% (0.43 1.33 0.31) = 13.140% kept
HA ALA 13 - HD21 ASN 12 8.333% * 12.6185% (0.17 3.33 20.56) = 12.619% kept
HA THR 14 - HD21 ASN 12 8.333% * 8.6907% (0.54 0.71 14.89) = 8.691% kept
HA PRO 23 - HD21 ASN 12 8.333% * 3.6239% (0.27 0.59 0.83) = 3.624% kept
HA PHE 91 - HD21 ASN 12 8.333% * 1.3836% (0.10 0.58 1.08) = 1.384% kept
HA ASP- 93 - HD21 ASN 12 8.333% * 0.2721% (0.60 0.02 0.02) = 0.272%
HA MET 96 - HD21 ASN 12 8.333% * 0.2703% (0.59 0.02 0.02) = 0.270%
HA THR 41 - HD21 ASN 12 8.333% * 0.1544% (0.34 0.02 1.60) = 0.154%
HA THR 62 - HD21 ASN 12 8.333% * 0.1544% (0.34 0.02 0.02) = 0.154%
HA LYS+ 20 - HD21 ASN 12 8.333% * 0.0607% (0.13 0.02 1.98) = 0.061%
HA SER 45 - HD21 ASN 12 8.333% * 0.0540% (0.12 0.02 0.02) = 0.054%
Peak 1709 (4.30, 7.96, 114.55 ppm):
7 chemical-shift based assignments, quality = 0.505, support = 2.55, residual support = 14.7:
HB2 SER 27 - HD21 ASN 12 14.286% * 45.1390% (0.50 3.09 5.94) = 45.139% kept
HA VAL 82 - HD21 ASN 12 14.286% * 42.7372% (0.58 2.53 28.00) = 42.737% kept
HA LYS+ 109 - HD21 ASN 12 14.286% * 7.4280% (0.34 0.75 0.42) = 7.428% kept
HA THR 111 - HD21 ASN 12 14.286% * 3.3830% (0.22 0.52 0.02) = 3.383% kept
HA ASP- 75 - HD21 ASN 12 14.286% * 0.9025% (0.22 0.14 0.02) = 0.903%
HA ASP- 55 - HD21 ASN 12 14.286% * 0.2122% (0.36 0.02 0.02) = 0.212%
HA SER 95 - HD21 ASN 12 14.286% * 0.1981% (0.34 0.02 0.02) = 0.198%
Peak 1710 (3.92, 7.96, 114.55 ppm):
6 chemical-shift based assignments, quality = 0.414, support = 1.75, residual support = 2.78:
HB3 SER 27 - HD21 ASN 12 16.667% * 33.8797% (0.34 2.92 5.94) = 33.880% kept
HD3 PRO 23 - HD21 ASN 12 16.667% * 22.1490% (0.58 1.12 0.83) = 22.149% kept
HA GLU- 36 - HD21 ASN 12 16.667% * 16.5749% (0.25 1.97 3.14) = 16.575% kept
HA2 GLY 76 - HD21 ASN 12 16.667% * 13.5314% (0.57 0.70 0.41) = 13.531% kept
QA GLY 87 - HD21 ASN 12 16.667% * 7.4371% (0.22 0.97 0.02) = 7.437% kept
QA GLY 86 - HD21 ASN 12 16.667% * 6.4280% (0.58 0.33 0.02) = 6.428% kept
Peak 1711 (4.81, 8.42, 122.01 ppm):
2 chemical-shift based assignments, quality = 0.465, support = 3.53, residual support = 17.7:
O HA ASN 12 - HN ALA 13 50.000% * 85.7758% (0.40 10.0 3.86 20.56) = 85.776% kept
HA GLN 49 - HN ALA 13 50.000% * 14.2242% (0.87 1.0 1.52 0.68) = 14.224% kept
Peak 1712 (4.50, 8.42, 122.01 ppm):
10 chemical-shift based assignments, quality = 0.635, support = 3.42, residual support = 19.7:
O HA ALA 13 - HN ALA 13 10.000% * 63.7478% (0.55 10.0 3.53 18.55) = 63.748% kept
HA THR 14 - HN ALA 13 10.000% * 20.2893% (0.97 1.0 3.61 35.14) = 20.289% kept
HB THR 11 - HN ALA 13 10.000% * 12.7855% (0.66 1.0 3.31 5.43) = 12.786% kept
HA THR 41 - HN ALA 13 10.000% * 1.5911% (0.27 1.0 1.02 1.43) = 1.591% kept
HA ASP- 90 - HN ALA 13 10.000% * 0.9039% (0.93 1.0 0.17 0.02) = 0.904%
HA MET 96 - HN ALA 13 10.000% * 0.4433% (0.89 1.0 0.09 0.02) = 0.443%
HA THR 62 - HN ALA 13 10.000% * 0.0977% (0.84 1.0 0.02 0.02) = 0.098%
HA ASP- 93 - HN ALA 13 10.000% * 0.0940% (0.81 1.0 0.02 0.02) = 0.094%
HA ASP- 44 - HN ALA 13 10.000% * 0.0251% (0.22 1.0 0.02 0.02) = 0.025%
HA PRO 23 - HN ALA 13 10.000% * 0.0223% (0.19 1.0 0.02 0.02) = 0.022%
Peak 1714 (0.87, 8.42, 122.01 ppm):
11 chemical-shift based assignments, quality = 0.683, support = 2.43, residual support = 3.52:
QG2 THR 10 - HN ALA 13 9.091% * 64.5872% (0.75 3.50 5.38) = 64.587% kept
QD1 LEU 7 - HN ALA 13 9.091% * 7.6230% (0.95 0.33 0.02) = 7.623% kept
QG2 VAL 38 - HN ALA 13 9.091% * 6.8803% (0.30 0.94 0.27) = 6.880% kept
QD2 LEU 37 - HN ALA 13 9.091% * 5.9856% (0.74 0.33 0.02) = 5.986% kept
QG2 VAL 39 - HN ALA 13 9.091% * 5.5414% (0.27 0.84 0.44) = 5.541% kept
QD1 LEU 68 - HN ALA 13 9.091% * 3.2950% (0.66 0.20 0.02) = 3.295% kept
QG2 ILE 9 - HN ALA 13 9.091% * 2.1472% (0.30 0.29 0.02) = 2.147% kept
QD1 ILE 9 - HN ALA 13 9.091% * 2.0524% (0.40 0.21 0.02) = 2.052% kept
QG1 VAL 114 - HN ALA 13 9.091% * 1.2618% (0.59 0.09 0.02) = 1.262% kept
QD1 LEU 50 - HN ALA 13 9.091% * 0.4644% (0.95 0.02 0.02) = 0.464%
QG1 VAL 84 - HN ALA 13 9.091% * 0.1616% (0.33 0.02 0.02) = 0.162%
Peak 1715 (0.69, 8.42, 122.01 ppm):
6 chemical-shift based assignments, quality = 0.715, support = 2.79, residual support = 2.64:
QG1 VAL 82 - HN ALA 13 16.667% * 65.8568% (0.92 2.77 1.85) = 65.857% kept
QG2 THR 10 - HN ALA 13 16.667% * 26.3766% (0.29 3.50 5.38) = 26.377% kept
QD1 ILE 79 - HN ALA 13 16.667% * 6.9539% (0.51 0.53 0.02) = 6.954% kept
QG2 VAL 73 - HN ALA 13 16.667% * 0.2843% (0.55 0.02 0.02) = 0.284%
QG2 VAL 4 - HN ALA 13 16.667% * 0.2642% (0.51 0.02 0.02) = 0.264%
QD1 LEU 57 - HN ALA 13 16.667% * 0.2642% (0.51 0.02 0.02) = 0.264%
Peak 1716 (3.09, 7.32, 110.15 ppm):
4 chemical-shift based assignments, quality = 0.732, support = 3.85, residual support = 14.0:
HB2 ASN 12 - HN THR 14 25.000% * 94.3077% (0.75 4.07 14.89) = 94.308% kept
HD2 ARG+ 47 - HN THR 14 25.000% * 5.1621% (0.54 0.31 0.02) = 5.162% kept
HB2 PHE 91 - HN THR 14 25.000% * 0.3589% (0.58 0.02 0.02) = 0.359%
HE2 LYS+ 34 - HN THR 14 25.000% * 0.1712% (0.28 0.02 0.02) = 0.171%
Peak 1717 (2.81, 7.32, 110.15 ppm):
1 chemical-shift based assignment, quality = 0.862, support = 4.07, residual support = 14.9:
HB3 ASN 12 - HN THR 14 100.000% *100.0000% (0.86 4.07 14.89) = 100.000% kept
Peak 1718 (3.88, 8.42, 122.01 ppm):
9 chemical-shift based assignments, quality = 0.743, support = 1.33, residual support = 0.852:
HB THR 41 - HN ALA 13 11.111% * 50.6000% (0.74 2.06 1.43) = 50.600% kept
HA VAL 39 - HN ALA 13 11.111% * 20.7467% (0.81 0.77 0.44) = 20.747% kept
HA VAL 38 - HN ALA 13 11.111% * 11.8884% (0.51 0.70 0.27) = 11.888% kept
HB3 SER 67 - HN ALA 13 11.111% * 10.7793% (0.96 0.34 0.02) = 10.779% kept
HB3 SER 45 - HN ALA 13 11.111% * 3.8464% (0.97 0.12 0.02) = 3.846% kept
HA LEU 68 - HN ALA 13 11.111% * 0.6403% (0.97 0.02 0.02) = 0.640%
HA1 GLY 108 - HN ALA 13 11.111% * 0.6193% (0.93 0.02 0.02) = 0.619%
QB SER 95 - HN ALA 13 11.111% * 0.4904% (0.74 0.02 0.02) = 0.490%
HA LYS+ 33 - HN ALA 13 11.111% * 0.3892% (0.59 0.02 0.02) = 0.389%
Peak 1719 (3.86, 7.63, 118.84 ppm):
10 chemical-shift based assignments, quality = 0.311, support = 4.68, residual support = 96.6:
HD2 PRO 17 - HN PHE 16 10.000% * 79.8225% (0.30 5.79 120.96) = 79.823% kept
HA VAL 39 - HN PHE 16 10.000% * 7.3762% (0.43 0.37 1.13) = 7.376% kept
QB SER 95 - HN PHE 16 10.000% * 4.2635% (0.45 0.20 0.10) = 4.264% kept
HB3 SER 45 - HN PHE 16 10.000% * 3.9961% (0.24 0.36 0.02) = 3.996% kept
HB THR 41 - HN PHE 16 10.000% * 1.9463% (0.45 0.09 0.02) = 1.946% kept
HB3 SER 67 - HN PHE 16 10.000% * 1.1379% (0.30 0.08 0.12) = 1.138% kept
HA1 GLY 64 - HN PHE 16 10.000% * 0.6855% (0.17 0.09 0.02) = 0.685%
HA1 GLY 108 - HN PHE 16 10.000% * 0.3120% (0.34 0.02 0.02) = 0.312%
QB SER 103 - HN PHE 16 10.000% * 0.2390% (0.26 0.02 0.02) = 0.239%
HA LEU 68 - HN PHE 16 10.000% * 0.2211% (0.24 0.02 0.14) = 0.221%
Peak 1720 (3.57, 7.63, 118.84 ppm):
3 chemical-shift based assignments, quality = 0.259, support = 3.79, residual support = 70.0:
HD3 PRO 17 - HN PHE 16 33.333% * 57.7362% (0.11 5.94 120.96) = 57.736% kept
HA2 GLY 25 - HN PHE 16 33.333% * 38.9700% (0.49 0.90 0.30) = 38.970% kept
HA ALA 24 - HN PHE 16 33.333% * 3.2937% (0.14 0.27 0.02) = 3.294% kept
Peak 1721 (5.00, 8.44, 121.67 ppm):
2 chemical-shift based assignments, quality = 0.193, support = 2.37, residual support = 20.9:
HA PHE 16 - HN ASP- 15 50.000% * 75.4273% (0.20 2.83 27.06) = 75.427% kept
HA PHE 16 - HN ALA 13 50.000% * 24.5727% (0.18 0.98 2.10) = 24.573% kept
Peak 1722 (2.84, 8.59, 124.22 ppm):
1 chemical-shift based assignment, quality = 0.411, support = 0.541, residual support = 0.675:
HB3 ASN 12 - HN GLU- 19 100.000% *100.0000% (0.41 0.54 0.67) = 100.000% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1723 (1.34, 8.59, 124.22 ppm):
12 chemical-shift based assignments, quality = 0.699, support = 4.04, residual support = 52.1:
HB2 LYS+ 20 - HN GLU- 19 8.333% * 40.0803% (0.84 4.28 64.49) = 40.080% kept
HG2 LYS+ 20 - HN GLU- 19 8.333% * 39.9967% (0.73 4.91 64.49) = 39.997% kept
QG2 THR 10 - HN GLU- 19 8.333% * 10.0005% (0.31 2.86 0.71) = 10.000% kept
HG3 LYS+ 58 - HN GLU- 19 8.333% * 3.5322% (0.80 0.39 0.02) = 3.532% kept
HB3 LYS+ 21 - HN GLU- 19 8.333% * 3.4468% (0.20 1.55 11.31) = 3.447% kept
HG3 ARG+ 47 - HN GLU- 19 8.333% * 1.6015% (0.49 0.29 0.22) = 1.601% kept
HB3 LYS+ 58 - HN GLU- 19 8.333% * 0.5352% (0.57 0.08 0.02) = 0.535%
QG LYS+ 120 - HN GLU- 19 8.333% * 0.2239% (1.00 0.02 0.02) = 0.224%
HB3 LEU 35 - HN GLU- 19 8.333% * 0.2239% (1.00 0.02 0.62) = 0.224%
HB3 LEU 28 - HN GLU- 19 8.333% * 0.1875% (0.84 0.02 0.02) = 0.187%
QG LYS+ 109 - HN GLU- 19 8.333% * 0.1092% (0.49 0.02 0.02) = 0.109%
HB3 LEU 7 - HN GLU- 19 8.333% * 0.0624% (0.28 0.02 0.02) = 0.062%
Peak 1724 (1.94, 8.59, 124.22 ppm):
7 chemical-shift based assignments, quality = 0.784, support = 6.54, residual support = 88.2:
O HB3 GLU- 19 - HN GLU- 19 14.286% * 96.5412% (0.80 10.0 6.73 91.29) = 96.541% kept
HB3 GLN 56 - HN GLU- 19 14.286% * 3.1829% (0.34 1.0 1.55 2.55) = 3.183% kept
HB2 LEU 71 - HN GLU- 19 14.286% * 0.1195% (0.99 1.0 0.02 0.02) = 0.119%
HB2 MET 46 - HN GLU- 19 14.286% * 0.0683% (0.57 1.0 0.02 0.12) = 0.068%
HG3 PRO 23 - HN GLU- 19 14.286% * 0.0335% (0.28 1.0 0.02 0.02) = 0.034%
HB3 GLU- 36 - HN GLU- 19 14.286% * 0.0335% (0.28 1.0 0.02 0.02) = 0.034%
QB GLU- 94 - HN GLU- 19 14.286% * 0.0211% (0.18 1.0 0.02 0.02) = 0.021%
Peak 1725 (2.01, 8.59, 124.22 ppm):
14 chemical-shift based assignments, quality = 0.606, support = 5.56, residual support = 65.5:
O HB2 GLU- 19 - HN GLU- 19 7.143% * 65.5982% (0.57 10.0 6.73 91.29) = 65.598% kept
QB MET 18 - HN GLU- 19 7.143% * 16.9459% (0.61 1.0 4.82 33.04) = 16.946% kept
HB ILE 9 - HN GLU- 19 7.143% * 12.1486% (0.84 1.0 2.51 0.13) = 12.149% kept
HB ILE 79 - HN GLU- 19 7.143% * 2.9572% (0.76 1.0 0.67 0.02) = 2.957% kept
HB3 MET 26 - HN GLU- 19 7.143% * 1.6387% (0.45 1.0 0.63 0.02) = 1.639% kept
HG3 GLU- 60 - HN GLU- 19 7.143% * 0.1148% (0.99 1.0 0.02 0.02) = 0.115%
HG3 MET 46 - HN GLU- 19 7.143% * 0.1136% (0.98 1.0 0.02 0.12) = 0.114%
HB3 LYS+ 34 - HN GLU- 19 7.143% * 0.1096% (0.95 1.0 0.02 0.02) = 0.110%
QB LYS+ 99 - HN GLU- 19 7.143% * 0.0885% (0.76 1.0 0.02 0.02) = 0.089%
QG MET 102 - HN GLU- 19 7.143% * 0.0841% (0.73 1.0 0.02 0.02) = 0.084%
HB VAL 114 - HN GLU- 19 7.143% * 0.0796% (0.69 1.0 0.02 0.02) = 0.080%
HB VAL 97 - HN GLU- 19 7.143% * 0.0519% (0.45 1.0 0.02 0.02) = 0.052%
QG MET 96 - HN GLU- 19 7.143% * 0.0435% (0.38 1.0 0.02 0.02) = 0.043%
HG3 GLN 49 - HN GLU- 19 7.143% * 0.0258% (0.22 1.0 0.02 0.21) = 0.026%
Peak 1726 (1.67, 8.73, 125.08 ppm):
7 chemical-shift based assignments, quality = 0.648, support = 1.45, residual support = 8.84:
HG LEU 7 - HN LYS+ 20 14.286% * 53.5562% (0.70 1.82 10.46) = 53.556% kept
HB2 LEU 7 - HN LYS+ 20 14.286% * 30.9122% (0.51 1.45 10.46) = 30.912% kept
QB LYS+ 118 - HN LYS+ 20 14.286% * 8.1986% (0.78 0.25 0.11) = 8.199% kept
QD LYS+ 99 - HN LYS+ 20 14.286% * 5.6691% (0.87 0.16 0.02) = 5.669% kept
QD LYS+ 119 - HN LYS+ 20 14.286% * 0.9002% (0.27 0.08 0.02) = 0.900%
QD LYS+ 92 - HN LYS+ 20 14.286% * 0.6034% (0.17 0.09 0.02) = 0.603%
QD LYS+ 120 - HN LYS+ 20 14.286% * 0.1604% (0.19 0.02 0.02) = 0.160%
Peak 1727 (2.58, 8.73, 125.08 ppm):
7 chemical-shift based assignments, quality = 0.828, support = 2.54, residual support = 3.0:
QG MET 18 - HN LYS+ 20 14.286% * 61.0650% (0.97 2.99 3.63) = 61.065% kept
HB3 TYR 5 - HN LYS+ 20 14.286% * 29.9449% (0.74 1.91 2.43) = 29.945% kept
HB3 ASP- 6 - HN LYS+ 20 14.286% * 6.5661% (0.15 2.08 0.74) = 6.566% kept
HB3 ASP- 44 - HN LYS+ 20 14.286% * 1.8198% (0.30 0.29 0.02) = 1.820% kept
HB3 ASP- 93 - HN LYS+ 20 14.286% * 0.2486% (0.59 0.02 0.68) = 0.249%
HB3 HIS 80 - HN LYS+ 20 14.286% * 0.2157% (0.51 0.02 0.02) = 0.216%
HB3 ASP- 75 - HN LYS+ 20 14.286% * 0.1398% (0.33 0.02 0.02) = 0.140%
Peak 1728 (2.88, 8.73, 125.08 ppm):
4 chemical-shift based assignments, quality = 0.82, support = 1.88, residual support = 2.41:
HB2 ASP- 83 - HN LYS+ 20 25.000% * 50.1307% (0.81 2.25 3.48) = 50.131% kept
HB3 TYR 100 - HN LYS+ 20 25.000% * 41.1420% (0.95 1.58 1.46) = 41.142% kept
HE3 LYS+ 33 - HN LYS+ 20 25.000% * 8.5944% (0.27 1.16 0.69) = 8.594% kept
HB2 ASP- 54 - HN LYS+ 20 25.000% * 0.1328% (0.24 0.02 0.02) = 0.133%
Peak 1729 (2.79, 8.73, 125.08 ppm):
4 chemical-shift based assignments, quality = 0.545, support = 1.43, residual support = 1.03:
HB2 ASP- 6 - HN LYS+ 20 25.000% * 69.6104% (0.70 1.30 0.74) = 69.610% kept
HB3 ASN 12 - HN LYS+ 20 25.000% * 25.7989% (0.17 2.00 1.98) = 25.799% kept
HG2 GLU- 36 - HN LYS+ 20 25.000% * 3.5788% (0.13 0.36 0.02) = 3.579% kept
QB ASN 88 - HN LYS+ 20 25.000% * 1.0119% (0.67 0.02 0.02) = 1.012% kept
Peak 1730 (0.87, 7.55, 120.06 ppm):
11 chemical-shift based assignments, quality = 0.608, support = 2.73, residual support = 5.8:
QD1 LEU 7 - HN LYS+ 21 9.091% * 32.3675% (0.74 3.50 16.55) = 32.368% kept
QG2 THR 10 - HN LYS+ 21 9.091% * 25.0870% (0.59 3.42 1.14) = 25.087% kept
QD1 LEU 50 - HN LYS+ 21 9.091% * 13.3364% (0.74 1.44 0.18) = 13.336% kept
QD1 ILE 9 - HN LYS+ 21 9.091% * 11.7008% (0.31 3.02 0.96) = 11.701% kept
QD1 LEU 68 - HN LYS+ 21 9.091% * 8.1604% (0.52 1.26 0.18) = 8.160% kept
QD2 LEU 37 - HN LYS+ 21 9.091% * 7.8714% (0.58 1.09 0.11) = 7.871% kept
QG2 ILE 9 - HN LYS+ 21 9.091% * 0.7741% (0.23 0.27 0.96) = 0.774%
QG1 VAL 84 - HN LYS+ 21 9.091% * 0.4774% (0.26 0.15 0.02) = 0.477%
QG1 VAL 114 - HN LYS+ 21 9.091% * 0.1144% (0.46 0.02 0.02) = 0.114%
QG2 VAL 38 - HN LYS+ 21 9.091% * 0.0582% (0.23 0.02 0.02) = 0.058%
QG2 VAL 39 - HN LYS+ 21 9.091% * 0.0524% (0.21 0.02 0.02) = 0.052%
Peak 1731 (0.64, 7.55, 120.06 ppm):
5 chemical-shift based assignments, quality = 0.522, support = 4.25, residual support = 14.3:
QD1 ILE 48 - HN LYS+ 21 20.000% * 36.1546% (0.60 5.17 22.04) = 36.155% kept
QG1 VAL 4 - HN LYS+ 21 20.000% * 29.7811% (0.58 4.46 19.46) = 29.781% kept
QD1 LEU 31 - HN LYS+ 21 20.000% * 19.0732% (0.49 3.38 2.21) = 19.073% kept
QB ALA 24 - HN LYS+ 21 20.000% * 8.8771% (0.34 2.27 0.65) = 8.877% kept
QG2 THR 10 - HN LYS+ 21 20.000% * 6.1139% (0.15 3.42 1.14) = 6.114% kept
Peak 1732 (1.84, 9.35, 118.89 ppm):
9 chemical-shift based assignments, quality = 0.789, support = 1.68, residual support = 1.28:
HG2 LYS+ 32 - HN ASN 29 11.111% * 28.4007% (0.99 1.77 2.11) = 28.401% kept
HB2 LEU 35 - HN ASN 29 11.111% * 21.6506% (0.68 1.95 0.76) = 21.651% kept
HG LEU 35 - HN ASN 29 11.111% * 21.4423% (0.68 1.93 0.76) = 21.442% kept
QB LYS+ 32 - HN ASN 29 11.111% * 14.6675% (0.56 1.60 2.11) = 14.667% kept
HB2 LEU 50 - HN ASN 29 11.111% * 13.2556% (0.99 0.82 0.31) = 13.256% kept
HB VAL 82 - HN ASN 29 11.111% * 0.1833% (0.56 0.02 0.02) = 0.183%
HG3 PRO 17 - HN ASN 29 11.111% * 0.1703% (0.52 0.02 0.02) = 0.170%
HB3 MET 46 - HN ASN 29 11.111% * 0.1576% (0.48 0.02 0.02) = 0.158%
HB2 LYS+ 58 - HN ASN 29 11.111% * 0.0721% (0.22 0.02 0.02) = 0.072%
Peak 1733 (2.94, 8.31, 122.50 ppm):
10 chemical-shift based assignments, quality = 0.49, support = 1.3, residual support = 0.9:
HG2 MET 26 - HN LEU 28 10.000% * 43.6067% (0.52 2.21 0.64) = 43.607% kept
HB2 PHE 51 - HN LEU 28 10.000% * 12.6860% (0.64 0.52 0.11) = 12.686% kept
HE2 LYS+ 33 - HN LEU 28 10.000% * 10.1077% (0.67 0.39 0.02) = 10.108% kept
HE3 LYS+ 58 - HN LEU 28 10.000% * 9.5845% (0.67 0.37 0.02) = 9.584% kept
HB3 PHE 16 - HN LEU 28 10.000% * 7.2600% (0.25 0.75 0.10) = 7.260% kept
HB2 ASP- 30 - HN LEU 28 10.000% * 7.1711% (0.19 1.00 0.61) = 7.171% kept
HB2 ASP- 63 - HN LEU 28 10.000% * 6.7984% (0.19 0.95 7.70) = 6.798% kept
HB2 ASP- 55 - HN LEU 28 10.000% * 1.4265% (0.44 0.09 2.02) = 1.426% kept
HB2 ASP- 70 - HN LEU 28 10.000% * 0.8830% (0.19 0.12 0.02) = 0.883%
HB3 TYR 107 - HN LEU 28 10.000% * 0.4762% (0.62 0.02 0.44) = 0.476%
Peak 1734 (0.85, 8.96, 121.13 ppm):
12 chemical-shift based assignments, quality = 0.561, support = 1.79, residual support = 0.336:
QG2 THR 10 - HN SER 27 8.333% * 27.3962% (0.51 3.10 0.60) = 27.396% kept
QG2 VAL 39 - HN SER 27 8.333% * 21.3482% (0.60 2.05 0.28) = 21.348% kept
QG2 ILE 9 - HN SER 27 8.333% * 17.7799% (0.62 1.65 0.27) = 17.780% kept
QD1 LEU 68 - HN SER 27 8.333% * 9.5490% (0.67 0.81 0.02) = 9.549% kept
QD1 LEU 50 - HN SER 27 8.333% * 7.3389% (0.47 0.89 0.67) = 7.339% kept
QG1 VAL 84 - HN SER 27 8.333% * 4.0086% (0.63 0.36 0.02) = 4.009% kept
QD2 LEU 37 - HN SER 27 8.333% * 3.6385% (0.65 0.32 0.12) = 3.639% kept
HG LEU 71 - HN SER 27 8.333% * 3.2659% (0.31 0.61 0.02) = 3.266% kept
QG2 ILE 79 - HN SER 27 8.333% * 3.0907% (0.42 0.42 0.02) = 3.091% kept
QD1 ILE 9 - HN SER 27 8.333% * 2.3214% (0.66 0.20 0.27) = 2.321% kept
QG2 VAL 84 - HN SER 27 8.333% * 0.1553% (0.44 0.02 0.02) = 0.155%
QD1 LEU 7 - HN SER 27 8.333% * 0.1076% (0.31 0.02 0.02) = 0.108%
Peak 1735 (0.63, 8.96, 121.13 ppm):
5 chemical-shift based assignments, quality = 0.573, support = 2.78, residual support = 1.14:
QB ALA 24 - HN SER 27 20.000% * 47.6798% (0.68 3.17 1.35) = 47.680% kept
QG1 VAL 4 - HN SER 27 20.000% * 35.5373% (0.63 2.53 1.15) = 35.537% kept
QG2 THR 10 - HN SER 27 20.000% * 8.3290% (0.12 3.10 0.60) = 8.329% kept
QD1 ILE 48 - HN SER 27 20.000% * 4.5377% (0.14 1.51 0.13) = 4.538% kept
QD1 LEU 35 - HN SER 27 20.000% * 3.9162% (0.17 1.03 0.91) = 3.916% kept
Peak 1736 (1.12, 7.42, 122.90 ppm):
9 chemical-shift based assignments, quality = 0.547, support = 2.27, residual support = 4.32:
QG2 THR 10 - HN MET 26 11.111% * 44.8934% (0.60 3.17 3.40) = 44.893% kept
HB3 LEU 68 - HN MET 26 11.111% * 27.3769% (0.49 2.37 9.90) = 27.377% kept
HB3 LYS+ 20 - HN MET 26 11.111% * 14.4802% (0.65 0.94 0.02) = 14.480% kept
HG3 LYS+ 32 - HN MET 26 11.111% * 4.4733% (0.25 0.75 1.65) = 4.473% kept
HG3 LYS+ 20 - HN MET 26 11.111% * 4.4393% (0.49 0.38 0.02) = 4.439% kept
QG2 THR 11 - HN MET 26 11.111% * 3.5635% (0.41 0.37 0.02) = 3.564% kept
QG2 THR 2 - HN MET 26 11.111% * 0.2762% (0.59 0.02 0.02) = 0.276%
QG2 THR 14 - HN MET 26 11.111% * 0.2660% (0.57 0.02 0.02) = 0.266%
HG3 ARG+ 78 - HN MET 26 11.111% * 0.2312% (0.49 0.02 0.02) = 0.231%
Peak 1737 (1.54, 8.13, 131.91 ppm):
9 chemical-shift based assignments, quality = 0.79, support = 2.33, residual support = 3.34:
HD3 LYS+ 20 - HN GLY 25 11.111% * 34.7580% (0.85 3.67 5.28) = 34.758% kept
HG2 LYS+ 66 - HN GLY 25 11.111% * 20.1009% (0.91 2.00 1.38) = 20.101% kept
HB3 LYS+ 69 - HN GLY 25 11.111% * 17.4679% (0.77 2.04 5.80) = 17.468% kept
HG LEU 61 - HN GLY 25 11.111% * 13.1341% (0.85 1.39 0.38) = 13.134% kept
QD LYS+ 21 - HN GLY 25 11.111% * 5.1979% (0.45 1.04 0.02) = 5.198% kept
HB3 LYS+ 58 - HN GLY 25 11.111% * 4.4765% (0.63 0.64 0.02) = 4.477% kept
QD LYS+ 69 - HN GLY 25 11.111% * 2.6838% (0.32 0.77 5.80) = 2.684% kept
QD LYS+ 32 - HN GLY 25 11.111% * 1.4085% (0.26 0.49 0.23) = 1.408% kept
QD LYS+ 118 - HN GLY 25 11.111% * 0.7723% (0.74 0.09 0.02) = 0.772%
Peak 1738 (1.12, 8.13, 131.91 ppm):
9 chemical-shift based assignments, quality = 0.748, support = 3.22, residual support = 4.97:
HB3 LEU 68 - HN GLY 25 11.111% * 27.7790% (0.67 4.77 8.92) = 27.779% kept
HB3 LYS+ 20 - HN GLY 25 11.111% * 22.4359% (0.89 2.90 5.28) = 22.436% kept
HG3 LYS+ 20 - HN GLY 25 11.111% * 19.6276% (0.67 3.37 5.28) = 19.628% kept
QG2 THR 10 - HN GLY 25 11.111% * 18.4906% (0.82 2.60 1.41) = 18.491% kept
QG2 THR 2 - HN GLY 25 11.111% * 7.7631% (0.80 1.12 0.13) = 7.763% kept
QG2 THR 11 - HN GLY 25 11.111% * 1.7640% (0.56 0.36 0.02) = 1.764% kept
HG3 LYS+ 32 - HN GLY 25 11.111% * 1.4868% (0.35 0.49 0.23) = 1.487% kept
HG3 ARG+ 78 - HN GLY 25 11.111% * 0.5190% (0.67 0.09 0.02) = 0.519%
QG2 THR 14 - HN GLY 25 11.111% * 0.1339% (0.77 0.02 0.02) = 0.134%
Peak 1739 (1.34, 8.13, 131.91 ppm):
12 chemical-shift based assignments, quality = 0.622, support = 1.79, residual support = 2.97:
HB2 LYS+ 20 - HN GLY 25 8.333% * 33.5241% (0.92 2.06 5.28) = 33.524% kept
HG2 LYS+ 20 - HN GLY 25 8.333% * 16.3944% (0.38 2.45 5.28) = 16.394% kept
HB3 LEU 7 - HN GLY 25 8.333% * 16.3897% (0.52 1.78 0.95) = 16.390% kept
QG2 THR 10 - HN GLY 25 8.333% * 12.4292% (0.27 2.60 1.41) = 12.429% kept
HB3 LYS+ 58 - HN GLY 25 8.333% * 6.3933% (0.57 0.64 0.02) = 6.393% kept
HB3 LEU 35 - HN GLY 25 8.333% * 5.9042% (0.77 0.43 0.02) = 5.904% kept
QG LYS+ 109 - HN GLY 25 8.333% * 3.5709% (0.74 0.27 0.02) = 3.571% kept
HG3 LYS+ 58 - HN GLY 25 8.333% * 2.6649% (0.45 0.34 0.02) = 2.665% kept
HG3 ARG+ 47 - HN GLY 25 8.333% * 1.3711% (0.74 0.11 0.02) = 1.371% kept
HG LEU 28 - HN GLY 25 8.333% * 0.7605% (0.16 0.27 0.02) = 0.760%
HB3 LEU 28 - HN GLY 25 8.333% * 0.3254% (0.92 0.02 0.02) = 0.325%
QG LYS+ 120 - HN GLY 25 8.333% * 0.2724% (0.77 0.02 0.02) = 0.272%
Peak 1740 (0.86, 8.13, 131.91 ppm):
13 chemical-shift based assignments, quality = 0.772, support = 2.54, residual support = 4.06:
QD1 LEU 68 - HN GLY 25 7.692% * 40.9580% (0.88 4.07 8.92) = 40.958% kept
QG2 THR 10 - HN GLY 25 7.692% * 20.9425% (0.70 2.60 1.41) = 20.942% kept
QD1 LEU 50 - HN GLY 25 7.692% * 10.1071% (0.88 1.00 0.36) = 10.107% kept
QG2 ILE 9 - HN GLY 25 7.692% * 7.9328% (0.56 1.23 0.02) = 7.933% kept
QD1 LEU 7 - HN GLY 25 7.692% * 7.6421% (0.71 0.94 0.95) = 7.642% kept
QD2 LEU 37 - HN GLY 25 7.692% * 5.1827% (0.91 0.50 0.02) = 5.183% kept
QG2 VAL 39 - HN GLY 25 7.692% * 4.4423% (0.52 0.74 0.02) = 4.442% kept
QD1 ILE 9 - HN GLY 25 7.692% * 1.3491% (0.67 0.17 0.02) = 1.349% kept
QG1 VAL 84 - HN GLY 25 7.692% * 0.9300% (0.60 0.14 0.02) = 0.930%
QG2 ILE 79 - HN GLY 25 7.692% * 0.3330% (0.29 0.10 0.02) = 0.333%
QG2 VAL 84 - HN GLY 25 7.692% * 0.0726% (0.32 0.02 0.02) = 0.073%
QG1 VAL 114 - HN GLY 25 7.692% * 0.0657% (0.29 0.02 0.02) = 0.066%
HG LEU 71 - HN GLY 25 7.692% * 0.0421% (0.18 0.02 0.02) = 0.042%
Peak 1741 (0.87, 8.00, 125.97 ppm):
11 chemical-shift based assignments, quality = 0.453, support = 1.72, residual support = 8.95:
QD1 LEU 68 - HN ALA 24 9.091% * 34.5913% (0.39 2.38 21.68) = 34.591% kept
QG2 THR 10 - HN ALA 24 9.091% * 31.8226% (0.45 1.93 3.78) = 31.823% kept
QD1 LEU 50 - HN ALA 24 9.091% * 23.1037% (0.56 1.11 1.07) = 23.104% kept
QD1 LEU 7 - HN ALA 24 9.091% * 6.6928% (0.56 0.32 0.02) = 6.693% kept
QG2 ILE 9 - HN ALA 24 9.091% * 1.4398% (0.18 0.22 0.02) = 1.440% kept
QD1 ILE 9 - HN ALA 24 9.091% * 1.3762% (0.24 0.16 0.02) = 1.376% kept
QD2 LEU 37 - HN ALA 24 9.091% * 0.3237% (0.44 0.02 0.02) = 0.324%
QG1 VAL 114 - HN ALA 24 9.091% * 0.2569% (0.35 0.02 0.02) = 0.257%
QG1 VAL 84 - HN ALA 24 9.091% * 0.1445% (0.20 0.02 0.02) = 0.144%
QG2 VAL 38 - HN ALA 24 9.091% * 0.1307% (0.18 0.02 0.02) = 0.131%
QG2 VAL 39 - HN ALA 24 9.091% * 0.1178% (0.16 0.02 0.02) = 0.118%
Peak 1742 (1.55, 8.00, 125.97 ppm):
9 chemical-shift based assignments, quality = 0.517, support = 1.5, residual support = 5.36:
HD3 LYS+ 20 - HN ALA 24 11.111% * 31.3378% (0.57 2.16 3.34) = 31.338% kept
HG LEU 61 - HN ALA 24 11.111% * 21.1685% (0.57 1.46 0.90) = 21.169% kept
HG2 LYS+ 66 - HN ALA 24 11.111% * 16.7109% (0.44 1.50 1.76) = 16.711% kept
HB3 LYS+ 69 - HN ALA 24 11.111% * 15.9745% (0.57 1.09 17.64) = 15.975% kept
HB3 LYS+ 58 - HN ALA 24 11.111% * 7.0638% (0.37 0.76 0.27) = 7.064% kept
QD LYS+ 69 - HN ALA 24 11.111% * 5.6604% (0.37 0.60 17.64) = 5.660% kept
QD LYS+ 118 - HN ALA 24 11.111% * 1.9676% (0.28 0.28 0.02) = 1.968% kept
QD LYS+ 21 - HN ALA 24 11.111% * 0.0651% (0.13 0.02 0.65) = 0.065%
HG3 LYS+ 34 - HN ALA 24 11.111% * 0.0512% (0.10 0.02 0.02) = 0.051%
Peak 1743 (2.21, 8.00, 125.97 ppm):
13 chemical-shift based assignments, quality = 0.357, support = 3.51, residual support = 21.0:
HG2 PRO 23 - HN ALA 24 7.692% * 35.1427% (0.50 4.57 24.86) = 35.143% kept
HG2 GLU- 3 - HN ALA 24 7.692% * 15.8665% (0.30 3.40 18.61) = 15.866% kept
HG LEU 68 - HN ALA 24 7.692% * 13.4080% (0.26 3.37 21.68) = 13.408% kept
HB2 MET 26 - HN ALA 24 7.692% * 12.9661% (0.26 3.26 30.26) = 12.966% kept
HB2 LEU 68 - HN ALA 24 7.692% * 10.9057% (0.20 3.60 21.68) = 10.906% kept
HG2 GLN 49 - HN ALA 24 7.692% * 6.3520% (0.37 1.11 1.21) = 6.352% kept
HG3 GLU- 36 - HN ALA 24 7.692% * 2.9298% (0.56 0.34 0.02) = 2.930% kept
HG3 GLU- 19 - HN ALA 24 7.692% * 2.1934% (0.20 0.72 0.22) = 2.193% kept
QG GLU- 89 - HN ALA 24 7.692% * 0.0796% (0.26 0.02 0.84) = 0.080%
QG GLU- 94 - HN ALA 24 7.692% * 0.0493% (0.16 0.02 0.02) = 0.049%
QG GLU- 101 - HN ALA 24 7.692% * 0.0443% (0.14 0.02 0.12) = 0.044%
QG GLU- 98 - HN ALA 24 7.692% * 0.0351% (0.11 0.02 0.02) = 0.035%
HG2 MET 46 - HN ALA 24 7.692% * 0.0274% (0.09 0.02 0.24) = 0.027%
Peak 1744 (4.09, 8.00, 125.97 ppm):
6 chemical-shift based assignments, quality = 0.521, support = 3.2, residual support = 19.2:
HA1 GLY 25 - HN ALA 24 16.667% * 96.7461% (0.53 3.30 19.84) = 96.746% kept
HB2 SER 45 - HN ALA 24 16.667% * 1.8910% (0.37 0.09 0.02) = 1.891% kept
HA LYS+ 120 - HN ALA 24 16.667% * 0.5302% (0.48 0.02 0.02) = 0.530%
HA THR 106 - HN ALA 24 16.667% * 0.5302% (0.48 0.02 0.02) = 0.530%
HB THR 106 - HN ALA 24 16.667% * 0.2165% (0.20 0.02 0.02) = 0.217%
HA LYS+ 34 - HN ALA 24 16.667% * 0.0859% (0.08 0.02 0.02) = 0.086%
Peak 1745 (4.71, 8.54, 121.66 ppm):
3 chemical-shift based assignments, quality = 0.298, support = 0.475, residual support = 0.921:
HA ASN 88 - HN TYR 22 33.333% * 89.0609% (0.28 0.53 1.03) = 89.061% kept
HA ASP- 52 - HN TYR 22 33.333% * 6.7576% (0.56 0.02 0.02) = 6.758% kept
HA ASP- 63 - HN TYR 22 33.333% * 4.1815% (0.34 0.02 0.02) = 4.181% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1746 (4.52, 8.54, 121.66 ppm):
12 chemical-shift based assignments, quality = 0.488, support = 3.63, residual support = 59.0:
HA PRO 23 - HN TYR 22 8.333% * 50.0553% (0.56 4.20 97.71) = 50.055% kept
HA LYS+ 20 - HN TYR 22 8.333% * 37.1583% (0.45 3.82 27.07) = 37.158% kept
HA ASP- 93 - HN TYR 22 8.333% * 8.3873% (0.34 1.14 0.53) = 8.387% kept
HB THR 11 - HN TYR 22 8.333% * 2.6285% (0.43 0.28 0.02) = 2.629% kept
HA PHE 91 - HN TYR 22 8.333% * 0.9984% (0.41 0.11 0.02) = 0.998%
HA THR 41 - HN TYR 22 8.333% * 0.2429% (0.57 0.02 0.02) = 0.243%
HA SER 45 - HN TYR 22 8.333% * 0.1856% (0.43 0.02 0.02) = 0.186%
HA MET 96 - HN TYR 22 8.333% * 0.1182% (0.28 0.02 0.02) = 0.118%
HA TYR 100 - HN TYR 22 8.333% * 0.0750% (0.18 0.02 0.02) = 0.075%
HA THR 14 - HN TYR 22 8.333% * 0.0750% (0.18 0.02 0.02) = 0.075%
HA ASP- 90 - HN TYR 22 8.333% * 0.0425% (0.10 0.02 0.02) = 0.043%
HB THR 10 - HN TYR 22 8.333% * 0.0329% (0.08 0.02 12.23) = 0.033%
Peak 1747 (4.36, 8.54, 121.66 ppm):
10 chemical-shift based assignments, quality = 0.473, support = 1.69, residual support = 5.27:
HA VAL 4 - HN TYR 22 10.000% * 58.5146% (0.51 2.31 8.59) = 58.515% kept
HB2 SER 67 - HN TYR 22 10.000% * 25.8447% (0.55 0.95 0.91) = 25.845% kept
HA LYS+ 66 - HN TYR 22 10.000% * 7.6282% (0.18 0.88 0.02) = 7.628% kept
HA LYS+ 58 - HN TYR 22 10.000% * 5.5349% (0.32 0.35 0.02) = 5.535% kept
HA LYS+ 69 - HN TYR 22 10.000% * 1.4044% (0.14 0.20 0.02) = 1.404% kept
HA ALA 65 - HN TYR 22 10.000% * 0.4310% (0.43 0.02 0.02) = 0.431%
HA ARG+ 110 - HN TYR 22 10.000% * 0.2318% (0.23 0.02 0.02) = 0.232%
HA ASN 29 - HN TYR 22 10.000% * 0.2117% (0.21 0.02 0.02) = 0.212%
HA ASP- 30 - HN TYR 22 10.000% * 0.1116% (0.11 0.02 0.02) = 0.112%
HA ASP- 70 - HN TYR 22 10.000% * 0.0870% (0.09 0.02 0.02) = 0.087%
Peak 1748 (4.04, 8.54, 121.66 ppm):
4 chemical-shift based assignments, quality = 0.538, support = 5.93, residual support = 94.1:
HD2 PRO 23 - HN TYR 22 25.000% * 96.2556% (0.55 6.15 97.71) = 96.256% kept
HA1 GLY 40 - HN TYR 22 25.000% * 3.5267% (0.30 0.41 0.02) = 3.527% kept
HA VAL 114 - HN TYR 22 25.000% * 0.1455% (0.25 0.02 0.02) = 0.145%
HB THR 106 - HN TYR 22 25.000% * 0.0722% (0.13 0.02 0.02) = 0.072%
Peak 1749 (2.76, 8.54, 121.66 ppm):
4 chemical-shift based assignments, quality = 0.283, support = 1.87, residual support = 7.24:
HB2 TYR 5 - HN TYR 22 25.000% * 40.3751% (0.32 1.87 13.58) = 40.375% kept
HB2 ASP- 6 - HN TYR 22 25.000% * 37.6253% (0.23 2.40 4.14) = 37.625% kept
QB ASN 88 - HN TYR 22 25.000% * 19.0931% (0.25 1.12 1.03) = 19.093% kept
HG2 GLU- 36 - HN TYR 22 25.000% * 2.9065% (0.56 0.08 0.02) = 2.907% kept
Peak 1750 (2.59, 8.54, 121.66 ppm):
8 chemical-shift based assignments, quality = 0.492, support = 1.66, residual support = 5.79:
HB3 TYR 5 - HN TYR 22 12.500% * 31.3090% (0.54 1.97 13.58) = 31.309% kept
HB3 ASP- 6 - HN TYR 22 12.500% * 27.1232% (0.39 2.35 4.14) = 27.123% kept
HB3 HIS 80 - HN TYR 22 12.500% * 21.8065% (0.57 1.30 1.56) = 21.807% kept
HB3 ASP- 93 - HN TYR 22 12.500% * 12.9092% (0.57 0.77 0.53) = 12.909% kept
QG MET 18 - HN TYR 22 12.500% * 3.3974% (0.30 0.38 0.16) = 3.397% kept
QE LYS+ 99 - HN TYR 22 12.500% * 2.9414% (0.37 0.27 0.02) = 2.941% kept
HB3 ASP- 75 - HN TYR 22 12.500% * 0.3097% (0.52 0.02 0.02) = 0.310%
QB ASN 29 - HN TYR 22 12.500% * 0.2035% (0.34 0.02 0.02) = 0.204%
Peak 1751 (1.13, 8.54, 121.66 ppm):
9 chemical-shift based assignments, quality = 0.488, support = 3.64, residual support = 16.9:
HB3 LYS+ 20 - HN TYR 22 11.111% * 36.6126% (0.55 4.91 27.07) = 36.613% kept
QG2 THR 10 - HN TYR 22 11.111% * 26.8126% (0.49 3.99 12.23) = 26.813% kept
HG3 LYS+ 20 - HN TYR 22 11.111% * 12.2792% (0.23 3.87 27.07) = 12.279% kept
HB3 LEU 68 - HN TYR 22 11.111% * 12.2667% (0.55 1.65 2.46) = 12.267% kept
HG3 ARG+ 78 - HN TYR 22 11.111% * 8.1470% (0.55 1.09 0.94) = 8.147% kept
QG2 THR 2 - HN TYR 22 11.111% * 2.4598% (0.57 0.32 0.02) = 2.460% kept
QG2 THR 11 - HN TYR 22 11.111% * 0.7801% (0.18 0.33 0.02) = 0.780%
QG2 THR 14 - HN TYR 22 11.111% * 0.6182% (0.57 0.08 0.02) = 0.618%
HG3 LYS+ 32 - HN TYR 22 11.111% * 0.0238% (0.09 0.02 0.83) = 0.024%
Peak 1752 (0.99, 7.79, 116.23 ppm):
7 chemical-shift based assignments, quality = 0.733, support = 3.69, residual support = 17.4:
QG2 THR 41 - HN LEU 37 14.286% * 31.6552% (0.86 4.29 13.41) = 31.655% kept
QG2 THR 10 - HN LEU 37 14.286% * 24.6408% (0.92 3.11 3.26) = 24.641% kept
QG1 VAL 38 - HN LEU 37 14.286% * 21.0930% (0.53 4.66 57.67) = 21.093% kept
QG2 VAL 43 - HN LEU 37 14.286% * 13.6231% (0.49 3.24 0.97) = 13.623% kept
QG1 VAL 43 - HN LEU 37 14.286% * 8.9000% (0.64 1.62 0.97) = 8.900% kept
QG2 THR 106 - HN LEU 37 14.286% * 0.0600% (0.35 0.02 0.02) = 0.060%
QG2 THR 62 - HN LEU 37 14.286% * 0.0280% (0.16 0.02 0.02) = 0.028%
Peak 1753 (0.59, 7.78, 122.88 ppm):
2 chemical-shift based assignments, quality = 0.417, support = 6.56, residual support = 52.4:
QD1 LEU 35 - HN GLU- 36 50.000% * 84.5232% (0.39 7.58 61.87) = 84.523% kept
QD2 LEU 68 - HN GLU- 36 50.000% * 15.4768% (0.57 0.94 0.36) = 15.477% kept
Peak 1754 (0.91, 8.06, 118.07 ppm):
7 chemical-shift based assignments, quality = 0.829, support = 2.66, residual support = 9.77:
QG2 THR 10 - HN LEU 35 14.286% * 45.4047% (0.88 3.91 17.02) = 45.405% kept
QG1 VAL 39 - HN LEU 35 14.286% * 21.7837% (0.98 1.68 5.90) = 21.784% kept
QD1 LEU 37 - HN LEU 35 14.286% * 17.1663% (0.57 2.29 0.65) = 17.166% kept
QG1 VAL 73 - HN LEU 35 14.286% * 9.1773% (0.98 0.71 0.58) = 9.177% kept
QG2 VAL 38 - HN LEU 35 14.286% * 6.1496% (0.49 0.95 9.63) = 6.150% kept
QG1 VAL 97 - HN LEU 35 14.286% * 0.2594% (0.98 0.02 0.02) = 0.259%
QG1 VAL 114 - HN LEU 35 14.286% * 0.0589% (0.22 0.02 0.02) = 0.059%
Peak 1755 (0.98, 8.06, 118.07 ppm):
6 chemical-shift based assignments, quality = 0.909, support = 4.24, residual support = 8.28:
QG2 THR 41 - HN LEU 35 16.667% * 34.7978% (0.99 4.56 5.54) = 34.798% kept
QG2 VAL 43 - HN LEU 35 16.667% * 30.4560% (0.84 4.74 3.33) = 30.456% kept
QG2 THR 10 - HN LEU 35 16.667% * 29.6688% (0.99 3.91 17.02) = 29.669% kept
QG1 VAL 43 - HN LEU 35 16.667% * 3.0639% (0.38 1.06 3.33) = 3.064% kept
QG1 VAL 38 - HN LEU 35 16.667% * 1.9897% (0.28 0.93 9.63) = 1.990% kept
QG2 THR 106 - HN LEU 35 16.667% * 0.0238% (0.15 0.02 0.02) = 0.024%
Peak 1756 (1.34, 8.06, 118.07 ppm):
12 chemical-shift based assignments, quality = 0.8, support = 7.81, residual support = 145.4:
O HB3 LEU 35 - HN LEU 35 8.333% * 87.8966% (0.84 10.0 8.57 164.27) = 87.897% kept
QG2 THR 10 - HN LEU 35 8.333% * 6.0381% (0.29 1.0 3.91 17.02) = 6.038% kept
HB3 LEU 28 - HN LEU 35 8.333% * 3.9739% (1.00 1.0 0.76 0.64) = 3.974% kept
HB3 LYS+ 58 - HN LEU 35 8.333% * 1.3807% (0.61 1.0 0.43 0.02) = 1.381% kept
HG3 LYS+ 58 - HN LEU 35 8.333% * 0.2280% (0.49 1.0 0.09 0.02) = 0.228%
HB2 LYS+ 20 - HN LEU 35 8.333% * 0.1050% (1.00 1.0 0.02 1.31) = 0.105%
QG LYS+ 120 - HN LEU 35 8.333% * 0.0879% (0.84 1.0 0.02 0.02) = 0.088%
QG LYS+ 109 - HN LEU 35 8.333% * 0.0843% (0.80 1.0 0.02 0.02) = 0.084%
HG3 ARG+ 47 - HN LEU 35 8.333% * 0.0843% (0.80 1.0 0.02 0.02) = 0.084%
HB3 LEU 7 - HN LEU 35 8.333% * 0.0596% (0.57 1.0 0.02 0.02) = 0.060%
HG2 LYS+ 20 - HN LEU 35 8.333% * 0.0433% (0.41 1.0 0.02 1.31) = 0.043%
HG LEU 28 - HN LEU 35 8.333% * 0.0184% (0.18 1.0 0.02 0.64) = 0.018%
Peak 1757 (1.61, 8.06, 118.07 ppm):
13 chemical-shift based assignments, quality = 0.564, support = 4.77, residual support = 40.9:
HD3 LYS+ 34 - HN LEU 35 7.692% * 28.5570% (0.49 6.29 73.65) = 28.557% kept
HD3 LYS+ 33 - HN LEU 35 7.692% * 25.6935% (0.65 4.26 5.20) = 25.694% kept
HG2 LYS+ 34 - HN LEU 35 7.692% * 25.0066% (0.41 6.52 73.65) = 25.007% kept
HB3 LEU 37 - HN LEU 35 7.692% * 12.6893% (0.90 1.52 0.65) = 12.689% kept
HB VAL 73 - HN LEU 35 7.692% * 5.1677% (0.69 0.81 0.58) = 5.168% kept
HB2 LEU 57 - HN LEU 35 7.692% * 1.3476% (0.22 0.65 0.14) = 1.348% kept
HB3 LYS+ 58 - HN LEU 35 7.692% * 1.1710% (0.29 0.43 0.02) = 1.171% kept
QD LYS+ 66 - HN LEU 35 7.692% * 0.1207% (0.65 0.02 0.02) = 0.121%
HB3 GLN 49 - HN LEU 35 7.692% * 0.1132% (0.61 0.02 0.02) = 0.113%
HB2 ARG+ 47 - HN LEU 35 7.692% * 0.0465% (0.25 0.02 0.02) = 0.047%
QB ARG+ 115 - HN LEU 35 7.692% * 0.0327% (0.18 0.02 0.02) = 0.033%
QD LYS+ 92 - HN LEU 35 7.692% * 0.0288% (0.15 0.02 0.02) = 0.029%
QD LYS+ 120 - HN LEU 35 7.692% * 0.0253% (0.14 0.02 0.02) = 0.025%
Peak 1758 (1.97, 8.06, 118.07 ppm):
8 chemical-shift based assignments, quality = 0.883, support = 4.1, residual support = 33.8:
HB3 GLU- 36 - HN LEU 35 12.500% * 50.5481% (0.87 6.05 61.87) = 50.548% kept
HB2 LYS+ 33 - HN LEU 35 12.500% * 28.1360% (0.99 2.95 5.20) = 28.136% kept
HG3 PRO 23 - HN LEU 35 12.500% * 10.0568% (0.87 1.20 3.86) = 10.057% kept
HG2 PRO 17 - HN LEU 35 12.500% * 7.6852% (0.80 1.00 9.24) = 7.685% kept
HB2 MET 46 - HN LEU 35 12.500% * 2.0039% (0.57 0.37 0.02) = 2.004% kept
HB3 MET 26 - HN LEU 35 12.500% * 1.4922% (0.34 0.45 0.62) = 1.492% kept
HB2 GLU- 19 - HN LEU 35 12.500% * 0.0480% (0.25 0.02 0.62) = 0.048%
QG MET 102 - HN LEU 35 12.500% * 0.0297% (0.15 0.02 0.02) = 0.030%
Peak 1759 (2.76, 8.06, 118.07 ppm):
4 chemical-shift based assignments, quality = 0.914, support = 5.87, residual support = 61.3:
HG2 GLU- 36 - HN LEU 35 25.000% * 99.0543% (0.92 5.93 61.87) = 99.054% kept
HB2 TYR 5 - HN LEU 35 25.000% * 0.4062% (0.28 0.08 0.02) = 0.406%
QB ASN 88 - HN LEU 35 25.000% * 0.2767% (0.76 0.02 0.02) = 0.277%
HB2 ASP- 6 - HN LEU 35 25.000% * 0.2629% (0.73 0.02 0.02) = 0.263%
Peak 1760 (3.07, 7.73, 118.92 ppm):
5 chemical-shift based assignments, quality = 0.782, support = 7.36, residual support = 192.8:
HE2 LYS+ 34 - HN LYS+ 34 20.000% * 98.4698% (0.79 7.48 195.75) = 98.470% kept
HB2 TYR 107 - HN LYS+ 34 20.000% * 0.6828% (0.54 0.08 0.02) = 0.683%
HD2 ARG+ 47 - HN LYS+ 34 20.000% * 0.2930% (0.88 0.02 0.02) = 0.293%
HB2 PHE 91 - HN LYS+ 34 20.000% * 0.2910% (0.88 0.02 0.02) = 0.291%
HB2 ASN 12 - HN LYS+ 34 20.000% * 0.2633% (0.79 0.02 0.02) = 0.263%
Peak 1761 (2.51, 7.73, 118.92 ppm):
4 chemical-shift based assignments, quality = 0.874, support = 0.723, residual support = 3.01:
HB3 ASP- 30 - HN LYS+ 34 25.000% * 95.8675% (0.88 0.75 3.14) = 95.867% kept
HB3 ASP- 63 - HN LYS+ 34 25.000% * 2.5433% (0.88 0.02 0.02) = 2.543% kept
QB MET 96 - HN LYS+ 34 25.000% * 1.1428% (0.40 0.02 0.02) = 1.143% kept
QB ASP- 15 - HN LYS+ 34 25.000% * 0.4464% (0.16 0.02 0.02) = 0.446%
Peak 1762 (2.62, 7.67, 117.33 ppm):
10 chemical-shift based assignments, quality = 0.618, support = 3.92, residual support = 17.2:
HE3 LYS+ 32 - HN LYS+ 33 10.000% * 41.4976% (0.55 6.33 37.42) = 41.498% kept
HB3 ASP- 70 - HN LYS+ 33 10.000% * 26.4368% (0.62 3.56 5.79) = 26.437% kept
QB ASN 29 - HN LYS+ 33 10.000% * 11.5294% (0.75 1.28 0.27) = 11.529% kept
QE LYS+ 99 - HN LYS+ 33 10.000% * 11.0874% (0.72 1.28 1.26) = 11.087% kept
HB3 ASP- 6 - HN LYS+ 33 10.000% * 6.7422% (0.69 0.82 0.02) = 6.742% kept
QB MET 102 - HN LYS+ 33 10.000% * 2.4472% (0.58 0.35 0.02) = 2.447% kept
HB3 ASP- 75 - HN LYS+ 33 10.000% * 0.1053% (0.44 0.02 0.02) = 0.105%
HB3 HIS 80 - HN LYS+ 33 10.000% * 0.0668% (0.28 0.02 0.02) = 0.067%
HB3 ASP- 93 - HN LYS+ 33 10.000% * 0.0539% (0.22 0.02 0.02) = 0.054%
HB3 TYR 5 - HN LYS+ 33 10.000% * 0.0334% (0.14 0.02 1.02) = 0.033%
Peak 1763 (2.62, 8.74, 117.35 ppm):
10 chemical-shift based assignments, quality = 0.635, support = 4.91, residual support = 59.5:
HE3 LYS+ 32 - HN LYS+ 32 10.000% * 54.6613% (0.57 7.89 107.86) = 54.661% kept
QB ASN 29 - HN LYS+ 32 10.000% * 16.8006% (0.78 1.76 2.11) = 16.801% kept
HB3 ASP- 70 - HN LYS+ 32 10.000% * 11.2878% (0.64 1.44 1.29) = 11.288% kept
QE LYS+ 99 - HN LYS+ 32 10.000% * 10.3367% (0.75 1.13 0.82) = 10.337% kept
HB3 ASP- 6 - HN LYS+ 32 10.000% * 4.1146% (0.71 0.47 0.02) = 4.115% kept
QB MET 102 - HN LYS+ 32 10.000% * 2.5250% (0.60 0.34 0.02) = 2.525% kept
HB3 ASP- 75 - HN LYS+ 32 10.000% * 0.1112% (0.45 0.02 0.02) = 0.111%
HB3 HIS 80 - HN LYS+ 32 10.000% * 0.0705% (0.29 0.02 0.02) = 0.071%
HB3 ASP- 93 - HN LYS+ 32 10.000% * 0.0570% (0.23 0.02 0.02) = 0.057%
HB3 TYR 5 - HN LYS+ 32 10.000% * 0.0353% (0.14 0.02 1.63) = 0.035%
Peak 1764 (0.65, 7.67, 117.33 ppm):
5 chemical-shift based assignments, quality = 0.81, support = 3.08, residual support = 6.21:
QD1 LEU 31 - HN LYS+ 33 20.000% * 50.2439% (0.83 3.64 10.58) = 50.244% kept
QD1 ILE 48 - HN LYS+ 33 20.000% * 41.2856% (0.89 2.79 1.98) = 41.286% kept
QG2 THR 10 - HN LYS+ 33 20.000% * 5.4175% (0.20 1.65 1.44) = 5.418% kept
QG1 VAL 4 - HN LYS+ 33 20.000% * 2.9938% (0.40 0.45 0.02) = 2.994% kept
QB ALA 24 - HN LYS+ 33 20.000% * 0.0592% (0.18 0.02 0.02) = 0.059%
Peak 1765 (1.30, 7.67, 117.33 ppm):
11 chemical-shift based assignments, quality = 0.663, support = 2.08, residual support = 4.74:
HB3 LEU 31 - HN LYS+ 33 9.091% * 40.4700% (0.72 3.70 10.58) = 40.470% kept
QG LYS+ 92 - HN LYS+ 33 9.091% * 9.8649% (0.89 0.73 0.02) = 9.865% kept
QG LYS+ 21 - HN LYS+ 33 9.091% * 9.6906% (0.83 0.77 0.02) = 9.691% kept
QG2 THR 10 - HN LYS+ 33 9.091% * 9.2396% (0.37 1.65 1.44) = 9.240% kept
HB3 LYS+ 21 - HN LYS+ 33 9.091% * 9.1162% (0.62 0.97 0.02) = 9.116% kept
HG12 ILE 48 - HN LYS+ 33 9.091% * 7.2650% (0.88 0.54 1.98) = 7.265% kept
QG LYS+ 99 - HN LYS+ 33 9.091% * 7.0803% (0.40 1.16 1.26) = 7.080% kept
HB3 LYS+ 58 - HN LYS+ 33 9.091% * 4.9567% (0.31 1.04 1.38) = 4.957% kept
HG2 LYS+ 20 - HN LYS+ 33 9.091% * 2.0916% (0.16 0.87 0.69) = 2.092% kept
HG13 ILE 79 - HN LYS+ 33 9.091% * 0.1225% (0.40 0.02 0.02) = 0.122%
QB ALA 116 - HN LYS+ 33 9.091% * 0.1025% (0.34 0.02 0.02) = 0.103%
Peak 1766 (0.34, 8.74, 117.35 ppm):
1 chemical-shift based assignment, quality = 0.926, support = 8.76, residual support = 97.3:
QD2 LEU 31 - HN LYS+ 32 100.000% *100.0000% (0.93 8.76 97.34) = 100.000% kept
Peak 1767 (5.20, 8.18, 123.80 ppm):
2 chemical-shift based assignments, quality = 0.19, support = 0.02, residual support = 0.02:
HA LEU 50 - HN LEU 31 50.000% * 88.1411% (0.21 0.02 0.02) = 88.141% kept
HA LEU 50 - HN ARG+ 115 50.000% * 11.8589% (0.03 0.02 0.02) = 11.859% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1768 (3.58, 8.18, 123.80 ppm):
6 chemical-shift based assignments, quality = 0.691, support = 0.346, residual support = 0.0198:
HA2 GLY 25 - HN LEU 31 16.667% * 69.1345% (0.80 0.39 0.02) = 69.135% kept
HD3 PRO 17 - HN LEU 31 16.667% * 27.4167% (0.46 0.27 0.02) = 27.417% kept
HA ALA 24 - HN LEU 31 16.667% * 2.3806% (0.54 0.02 0.02) = 2.381% kept
HA2 GLY 25 - HN ARG+ 115 16.667% * 0.4725% (0.11 0.02 0.02) = 0.473%
HA ALA 24 - HN ARG+ 115 16.667% * 0.3203% (0.07 0.02 0.02) = 0.320%
HD3 PRO 17 - HN ARG+ 115 16.667% * 0.2754% (0.06 0.02 0.02) = 0.275%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1769 (1.63, 8.07, 122.20 ppm):
13 chemical-shift based assignments, quality = 0.945, support = 1.19, residual support = 3.14:
HD3 LYS+ 33 - HN ASP- 30 7.692% * 33.3321% (0.99 1.31 3.64) = 33.332% kept
HG2 LYS+ 34 - HN ASP- 30 7.692% * 31.8909% (0.96 1.29 3.14) = 31.891% kept
HD3 LYS+ 34 - HN ASP- 30 7.692% * 29.2864% (0.99 1.15 3.14) = 29.286% kept
HB2 ARG+ 47 - HN ASP- 30 7.692% * 2.1101% (0.83 0.10 0.02) = 2.110% kept
HB3 LYS+ 58 - HN ASP- 30 7.692% * 1.4762% (0.23 0.25 0.02) = 1.476% kept
HB VAL 73 - HN ASP- 30 7.692% * 0.5023% (0.98 0.02 0.02) = 0.502%
QD LYS+ 92 - HN ASP- 30 7.692% * 0.3520% (0.68 0.02 0.02) = 0.352%
QD LYS+ 120 - HN ASP- 30 7.692% * 0.3315% (0.64 0.02 0.02) = 0.331%
QD LYS+ 119 - HN ASP- 30 7.692% * 0.2696% (0.52 0.02 0.02) = 0.270%
HB3 LEU 37 - HN ASP- 30 7.692% * 0.1582% (0.31 0.02 0.02) = 0.158%
HB2 LEU 7 - HN ASP- 30 7.692% * 0.1425% (0.28 0.02 0.02) = 0.142%
HG LEU 7 - HN ASP- 30 7.692% * 0.0791% (0.15 0.02 0.02) = 0.079%
QD LYS+ 66 - HN ASP- 30 7.692% * 0.0693% (0.13 0.02 0.68) = 0.069%
Peak 1770 (0.62, 8.07, 122.20 ppm):
5 chemical-shift based assignments, quality = 0.505, support = 1.98, residual support = 3.8:
QD1 LEU 35 - HN ASP- 30 20.000% * 90.6789% (0.52 2.15 4.18) = 90.679% kept
QG2 THR 10 - HN ASP- 30 20.000% * 6.4070% (0.16 0.49 0.13) = 6.407% kept
QB ALA 24 - HN ASP- 30 20.000% * 1.4785% (0.92 0.02 0.02) = 1.479% kept
QG1 VAL 4 - HN ASP- 30 20.000% * 1.0361% (0.64 0.02 0.02) = 1.036% kept
QD2 LEU 68 - HN ASP- 30 20.000% * 0.3994% (0.25 0.02 0.02) = 0.399%
Peak 1771 (2.55, 7.25, 120.33 ppm):
4 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 25.5:
HB3 ASP- 44 - HN MET 46 25.000% * 95.5074% (1.00 4.17 26.72) = 95.507% kept
QG MET 18 - HN MET 46 25.000% * 4.0233% (0.31 0.57 0.13) = 4.023% kept
HB2 ASP- 90 - HN MET 46 25.000% * 0.3984% (0.87 0.02 0.02) = 0.398%
QB MET 96 - HN MET 46 25.000% * 0.0709% (0.15 0.02 0.02) = 0.071%
Peak 1772 (2.67, 7.25, 120.33 ppm):
5 chemical-shift based assignments, quality = 0.526, support = 4.68, residual support = 22.1:
HB2 ASP- 44 - HN MET 46 20.000% * 82.4701% (0.57 5.47 26.72) = 82.470% kept
QB ASP- 112 - HN MET 46 20.000% * 10.3296% (0.41 0.94 0.32) = 10.330% kept
QB ASP- 105 - HN MET 46 20.000% * 6.6453% (0.25 1.00 0.21) = 6.645% kept
HB2 ASP- 75 - HN MET 46 20.000% * 0.4618% (0.87 0.02 0.02) = 0.462%
HB2 ASP- 93 - HN MET 46 20.000% * 0.0932% (0.18 0.02 0.02) = 0.093%
Peak 1773 (2.99, 7.25, 120.33 ppm):
5 chemical-shift based assignments, quality = 0.892, support = 4.17, residual support = 62.1:
HD3 ARG+ 47 - HN MET 46 20.000% * 87.8587% (0.90 4.67 70.54) = 87.859% kept
HE2 LYS+ 32 - HN MET 46 20.000% * 11.2340% (0.92 0.58 1.27) = 11.234% kept
HB2 ASP- 52 - HN MET 46 20.000% * 0.4156% (0.99 0.02 0.02) = 0.416%
HB3 PHE 91 - HN MET 46 20.000% * 0.2543% (0.61 0.02 0.02) = 0.254%
HB2 TYR 100 - HN MET 46 20.000% * 0.2374% (0.57 0.02 0.02) = 0.237%
Peak 1774 (3.04, 9.06, 127.03 ppm):
3 chemical-shift based assignments, quality = 0.315, support = 1.0, residual support = 1.35:
HE2 LYS+ 58 - HN ARG+ 47 33.333% * 71.1585% (0.32 1.22 1.81) = 71.158% kept
HB2 TYR 107 - HN ARG+ 47 33.333% * 28.2871% (0.32 0.48 0.24) = 28.287% kept
HE2 LYS+ 34 - HN ARG+ 47 33.333% * 0.5544% (0.15 0.02 0.02) = 0.554%
Peak 1775 (1.79, 7.78, 115.55 ppm):
4 chemical-shift based assignments, quality = 0.881, support = 0.29, residual support = 0.362:
QB GLU- 3 - HN SER 45 25.000% * 78.2593% (0.91 0.35 0.46) = 78.259% kept
HD2 LYS+ 20 - HN SER 45 25.000% * 14.7392% (0.79 0.08 0.02) = 14.739% kept
HB3 LYS+ 66 - HN SER 45 25.000% * 3.9648% (0.82 0.02 0.02) = 3.965% kept
HB2 LEU 61 - HN SER 45 25.000% * 3.0367% (0.63 0.02 0.02) = 3.037% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1776 (1.80, 8.03, 116.98 ppm):
7 chemical-shift based assignments, quality = 0.324, support = 2.94, residual support = 12.4:
HB3 MET 46 - HN ASP- 44 14.286% * 45.8017% (0.40 4.55 26.72) = 45.802% kept
QB GLU- 3 - HN ASP- 44 14.286% * 14.0047% (0.35 1.59 0.20) = 14.005% kept
HG LEU 35 - HN ASP- 44 14.286% * 11.6596% (0.28 1.67 0.32) = 11.660% kept
HB2 LEU 35 - HN ASP- 44 14.286% * 10.8411% (0.28 1.55 0.32) = 10.841% kept
HB3 LYS+ 66 - HN ASP- 44 14.286% * 7.3673% (0.19 1.53 0.14) = 7.367% kept
HD2 LYS+ 20 - HN ASP- 44 14.286% * 6.0649% (0.17 1.40 0.02) = 6.065% kept
HB2 LEU 61 - HN ASP- 44 14.286% * 4.2607% (0.10 1.77 0.13) = 4.261% kept
Peak 1777 (2.70, 7.78, 115.55 ppm):
3 chemical-shift based assignments, quality = 0.793, support = 6.4, residual support = 37.9:
HB2 ASP- 44 - HN SER 45 33.333% * 95.4725% (0.79 6.69 39.66) = 95.472% kept
HB2 ASP- 93 - HN SER 45 33.333% * 4.3146% (0.88 0.27 0.02) = 4.315% kept
HB3 PHE 51 - HN SER 45 33.333% * 0.2129% (0.59 0.02 0.02) = 0.213%
Peak 1778 (2.55, 8.90, 116.98 ppm):
3 chemical-shift based assignments, quality = 0.479, support = 3.6, residual support = 53.0:
HB3 ASP- 44 - HN VAL 43 33.333% * 83.4939% (0.46 4.18 63.42) = 83.494% kept
HB2 ASP- 90 - HN VAL 43 33.333% * 16.3266% (0.56 0.68 0.11) = 16.327% kept
QB MET 96 - HN VAL 43 33.333% * 0.1795% (0.21 0.02 0.02) = 0.179%
Peak 1779 (1.97, 8.90, 116.98 ppm):
6 chemical-shift based assignments, quality = 0.516, support = 2.46, residual support = 14.0:
HB3 GLU- 36 - HN VAL 43 16.667% * 35.7095% (0.56 2.81 12.44) = 35.709% kept
HB2 MET 46 - HN VAL 43 16.667% * 35.6161% (0.48 3.23 26.33) = 35.616% kept
HB2 LYS+ 33 - HN VAL 43 16.667% * 16.0142% (0.51 1.36 0.88) = 16.014% kept
HG3 PRO 23 - HN VAL 43 16.667% * 10.3550% (0.56 0.81 0.51) = 10.355% kept
HG2 PRO 17 - HN VAL 43 16.667% * 2.2486% (0.27 0.36 0.17) = 2.249% kept
HB2 LEU 71 - HN VAL 43 16.667% * 0.0567% (0.12 0.02 0.02) = 0.057%
Peak 1780 (1.97, 7.71, 110.13 ppm):
6 chemical-shift based assignments, quality = 0.808, support = 3.57, residual support = 9.13:
HB3 GLU- 36 - HN THR 42 16.667% * 54.7814% (0.89 4.93 16.19) = 54.781% kept
HB2 MET 46 - HN THR 42 16.667% * 24.6296% (0.77 2.55 0.58) = 24.630% kept
HB2 LYS+ 33 - HN THR 42 16.667% * 11.5061% (0.82 1.12 0.41) = 11.506% kept
HB2 LEU 71 - HN THR 42 16.667% * 5.1189% (0.20 2.07 1.46) = 5.119% kept
HG3 PRO 23 - HN THR 42 16.667% * 3.3905% (0.89 0.30 0.02) = 3.391% kept
HG2 PRO 17 - HN THR 42 16.667% * 0.5734% (0.43 0.11 0.02) = 0.573%
Peak 1781 (2.74, 7.71, 110.13 ppm):
3 chemical-shift based assignments, quality = 0.393, support = 5.92, residual support = 16.0:
HG2 GLU- 36 - HN THR 42 33.333% * 99.0967% (0.40 5.97 16.19) = 99.097% kept
HB2 TYR 5 - HN THR 42 33.333% * 0.7385% (0.88 0.02 0.02) = 0.739%
HB3 PHE 51 - HN THR 42 33.333% * 0.1648% (0.20 0.02 0.02) = 0.165%
Peak 1782 (2.76, 7.33, 113.21 ppm):
4 chemical-shift based assignments, quality = 0.823, support = 7.52, residual support = 38.7:
HG2 GLU- 36 - HN THR 41 25.000% * 92.5298% (0.84 8.08 41.85) = 92.530% kept
QB ASN 88 - HN THR 41 25.000% * 5.7810% (0.70 0.61 0.02) = 5.781% kept
HB2 TYR 5 - HN THR 41 25.000% * 1.5089% (0.25 0.44 0.02) = 1.509% kept
HB2 ASP- 6 - HN THR 41 25.000% * 0.1802% (0.66 0.02 0.02) = 0.180%
Peak 1783 (2.41, 7.33, 113.21 ppm):
2 chemical-shift based assignments, quality = 0.562, support = 1.85, residual support = 3.18:
HG3 MET 26 - HN THR 41 50.000% * 75.5499% (0.55 2.23 4.06) = 75.550% kept
HB3 ASP- 55 - HN THR 41 50.000% * 24.4501% (0.59 0.68 0.47) = 24.450% kept
Peak 1784 (1.36, 7.34, 117.87 ppm):
11 chemical-shift based assignments, quality = 0.505, support = 1.47, residual support = 2.93:
HB3 LEU 35 - HN VAL 38 9.091% * 22.8558% (0.22 3.18 9.63) = 22.856% kept
HG LEU 28 - HN VAL 38 9.091% * 17.8648% (0.64 0.85 0.10) = 17.865% kept
QG2 THR 10 - HN VAL 38 9.091% * 17.6699% (0.23 2.36 3.95) = 17.670% kept
HG3 ARG+ 47 - HN VAL 38 9.091% * 14.2906% (0.82 0.54 0.02) = 14.291% kept
QG LYS+ 109 - HN VAL 38 9.091% * 11.0053% (0.82 0.41 0.02) = 11.005% kept
HB3 LYS+ 58 - HN VAL 38 9.091% * 9.2355% (0.63 0.45 0.02) = 9.235% kept
HB3 LEU 28 - HN VAL 38 9.091% * 4.5228% (0.54 0.26 0.10) = 4.523% kept
HB2 LYS+ 20 - HN VAL 38 9.091% * 1.6911% (0.54 0.10 0.02) = 1.691% kept
HB3 LEU 7 - HN VAL 38 9.091% * 0.5766% (0.89 0.02 0.02) = 0.577%
QG LYS+ 119 - HN VAL 38 9.091% * 0.1438% (0.22 0.02 0.02) = 0.144%
QG LYS+ 120 - HN VAL 38 9.091% * 0.1438% (0.22 0.02 0.02) = 0.144%
Peak 1785 (4.27, 8.31, 116.54 ppm):
8 chemical-shift based assignments, quality = 0.812, support = 3.53, residual support = 4.9:
HA LEU 35 - HN VAL 39 12.500% * 53.7650% (0.95 4.48 5.90) = 53.765% kept
HA LEU 71 - HN VAL 39 12.500% * 21.9563% (0.44 3.94 7.47) = 21.956% kept
HB THR 62 - HN VAL 39 12.500% * 15.4898% (0.99 1.25 0.41) = 15.490% kept
HA LYS+ 109 - HN VAL 39 12.500% * 7.0207% (0.64 0.87 0.31) = 7.021% kept
HB2 SER 27 - HN VAL 39 12.500% * 1.3648% (0.37 0.29 0.28) = 1.365% kept
HA THR 111 - HN VAL 39 12.500% * 0.2076% (0.82 0.02 0.02) = 0.208%
HA MET 26 - HN VAL 39 12.500% * 0.1574% (0.15 0.08 2.03) = 0.157%
HA GLU- 94 - HN VAL 39 12.500% * 0.0383% (0.15 0.02 0.02) = 0.038%
Peak 1786 (1.05, 9.11, 125.01 ppm):
4 chemical-shift based assignments, quality = 0.551, support = 3.11, residual support = 7.43:
QG2 THR 10 - HN ILE 48 25.000% * 40.0056% (0.57 3.73 11.32) = 40.006% kept
HB3 LEU 50 - HN ILE 48 25.000% * 37.3491% (0.57 3.50 3.58) = 37.349% kept
QD2 LEU 71 - HN ILE 48 25.000% * 14.2403% (0.57 1.33 0.47) = 14.240% kept
QB ALA 81 - HN ILE 48 25.000% * 8.4050% (0.31 1.47 17.75) = 8.405% kept
Peak 1787 (2.60, 9.38, 126.12 ppm):
9 chemical-shift based assignments, quality = 0.828, support = 4.27, residual support = 51.1:
HB3 HIS 80 - HN GLN 49 11.111% * 77.6818% (0.84 5.29 65.68) = 77.682% kept
HB3 ASP- 6 - HN GLN 49 11.111% * 14.5485% (0.89 0.94 0.65) = 14.548% kept
HB3 ASP- 75 - HN GLN 49 11.111% * 3.0454% (0.93 0.19 0.02) = 3.045% kept
HB3 TYR 5 - HN GLN 49 11.111% * 2.1520% (0.65 0.19 1.37) = 2.152% kept
HB3 ASP- 70 - HN GLN 49 11.111% * 1.3356% (0.15 0.53 0.02) = 1.336% kept
QG MET 18 - HN GLN 49 11.111% * 0.3679% (0.23 0.09 0.02) = 0.368%
QE LYS+ 99 - HN GLN 49 11.111% * 0.3021% (0.87 0.02 0.02) = 0.302%
QB ASN 29 - HN GLN 49 11.111% * 0.2935% (0.84 0.02 0.02) = 0.293%
HB3 ASP- 93 - HN GLN 49 11.111% * 0.2733% (0.79 0.02 0.02) = 0.273%
Peak 1788 (2.64, 9.11, 125.01 ppm):
6 chemical-shift based assignments, quality = 0.455, support = 1.09, residual support = 6.23:
HE3 LYS+ 32 - HN ILE 48 16.667% * 71.6275% (0.47 1.39 8.70) = 71.627% kept
QB MET 102 - HN ILE 48 16.667% * 20.2815% (0.45 0.41 0.02) = 20.281% kept
HB3 ASP- 70 - HN ILE 48 16.667% * 5.6501% (0.42 0.12 0.02) = 5.650% kept
QB ASP- 105 - HN ILE 48 16.667% * 1.1515% (0.52 0.02 0.02) = 1.152% kept
QB ASP- 112 - HN ILE 48 16.667% * 0.9324% (0.42 0.02 0.02) = 0.932%
HB2 ASP- 75 - HN ILE 48 16.667% * 0.3570% (0.16 0.02 0.18) = 0.357%
Peak 1789 (1.84, 9.38, 126.12 ppm):
11 chemical-shift based assignments, quality = 0.745, support = 4.03, residual support = 28.5:
HB2 LEU 50 - HN GLN 49 9.091% * 54.4893% (0.84 6.25 50.18) = 54.489% kept
HB VAL 82 - HN GLN 49 9.091% * 17.5751% (0.82 2.09 6.10) = 17.575% kept
HG2 LYS+ 32 - HN GLN 49 9.091% * 6.7510% (0.75 0.87 0.02) = 6.751% kept
HB2 LYS+ 58 - HN GLN 49 9.091% * 5.2666% (0.46 1.11 1.10) = 5.267% kept
HB3 MET 46 - HN GLN 49 9.091% * 3.6895% (0.21 1.71 0.63) = 3.690% kept
HG LEU 35 - HN GLN 49 9.091% * 2.7321% (0.35 0.75 0.02) = 2.732% kept
QB GLU- 60 - HN GLN 49 9.091% * 2.5121% (0.23 1.04 1.12) = 2.512% kept
HB2 LEU 35 - HN GLN 49 9.091% * 2.4960% (0.35 0.68 0.02) = 2.496% kept
HG3 PRO 17 - HN GLN 49 9.091% * 2.3144% (0.79 0.29 0.02) = 2.314% kept
QB LYS+ 32 - HN GLN 49 9.091% * 2.1306% (0.82 0.25 0.02) = 2.131% kept
HB2 LYS+ 69 - HN GLN 49 9.091% * 0.0433% (0.21 0.02 0.02) = 0.043%
Peak 1790 (1.05, 9.38, 126.12 ppm):
4 chemical-shift based assignments, quality = 0.87, support = 5.76, residual support = 28.2:
HB3 LEU 50 - HN GLN 49 25.000% * 50.8121% (0.92 7.44 50.18) = 50.812% kept
QG2 THR 10 - HN GLN 49 25.000% * 32.4240% (0.92 4.73 3.77) = 32.424% kept
QB ALA 81 - HN GLN 49 25.000% * 12.3451% (0.49 3.37 11.67) = 12.345% kept
QD2 LEU 71 - HN GLN 49 25.000% * 4.4188% (0.92 0.65 0.02) = 4.419% kept
Peak 1791 (0.14, 9.38, 126.12 ppm):
1 chemical-shift based assignment, quality = 0.608, support = 4.2, residual support = 39.8:
QD2 LEU 57 - HN GLN 49 100.000% *100.0000% (0.61 4.20 39.82) = 100.000% kept
Peak 1793 (1.27, 8.38, 122.86 ppm):
30 chemical-shift based assignments, quality = 0.583, support = 4.28, residual support = 68.8:
HG LEU 50 - HN LEU 50 3.333% * 53.5921% (0.73 5.98 124.86) = 53.592% kept
HG LEU 50 - HN ASP- 104 3.333% * 15.0586% (0.62 1.98 1.25) = 15.059% kept
QG2 THR 10 - HN LEU 50 3.333% * 10.8267% (0.37 2.39 7.54) = 10.827% kept
HB3 LYS+ 58 - HN LEU 50 3.333% * 9.4533% (0.17 4.55 6.60) = 9.453% kept
HG13 ILE 79 - HN LEU 50 3.333% * 5.2762% (0.61 0.71 4.27) = 5.276% kept
HB3 LYS+ 58 - HN ASP- 104 3.333% * 2.3130% (0.14 1.32 0.80) = 2.313% kept
HB3 LEU 61 - HN ASP- 104 3.333% * 2.0400% (0.22 0.76 0.02) = 2.040% kept
QB ALA 116 - HN LEU 50 3.333% * 0.1611% (0.66 0.02 0.02) = 0.161%
HG LEU 31 - HN LEU 50 3.333% * 0.1552% (0.64 0.02 0.02) = 0.155%
QG LYS+ 99 - HN LEU 50 3.333% * 0.1487% (0.61 0.02 0.02) = 0.149%
QB ALA 116 - HN ASP- 104 3.333% * 0.1364% (0.56 0.02 0.02) = 0.136%
HG LEU 31 - HN ASP- 104 3.333% * 0.1313% (0.54 0.02 0.02) = 0.131%
HG13 ILE 79 - HN ASP- 104 3.333% * 0.1259% (0.52 0.02 0.02) = 0.126%
QG LYS+ 99 - HN ASP- 104 3.333% * 0.1259% (0.52 0.02 0.02) = 0.126%
HB3 LEU 31 - HN LEU 50 3.333% * 0.0833% (0.34 0.02 0.02) = 0.083%
QG2 THR 10 - HN ASP- 104 3.333% * 0.0767% (0.31 0.02 0.02) = 0.077%
HB3 LEU 31 - HN ASP- 104 3.333% * 0.0705% (0.29 0.02 0.02) = 0.070%
HB3 LEU 61 - HN LEU 50 3.333% * 0.0634% (0.26 0.02 0.87) = 0.063%
QG LYS+ 21 - HN LEU 50 3.333% * 0.0573% (0.23 0.02 0.18) = 0.057%
QG LYS+ 21 - HN ASP- 104 3.333% * 0.0485% (0.20 0.02 0.02) = 0.049%
HG LEU 50 - HN ARG+ 110 3.333% * 0.0089% (0.04 0.02 0.02) = 0.009%
QB ALA 116 - HN ARG+ 110 3.333% * 0.0080% (0.03 0.02 0.02) = 0.008%
HG LEU 31 - HN ARG+ 110 3.333% * 0.0077% (0.03 0.02 0.02) = 0.008%
QG LYS+ 99 - HN ARG+ 110 3.333% * 0.0074% (0.03 0.02 0.02) = 0.007%
HG13 ILE 79 - HN ARG+ 110 3.333% * 0.0074% (0.03 0.02 0.02) = 0.007%
QG2 THR 10 - HN ARG+ 110 3.333% * 0.0045% (0.02 0.02 0.02) = 0.004%
HB3 LEU 31 - HN ARG+ 110 3.333% * 0.0041% (0.02 0.02 0.02) = 0.004%
HB3 LEU 61 - HN ARG+ 110 3.333% * 0.0031% (0.01 0.02 0.02) = 0.003%
QG LYS+ 21 - HN ARG+ 110 3.333% * 0.0028% (0.01 0.02 0.02) = 0.003%
HB3 LYS+ 58 - HN ARG+ 110 3.333% * 0.0021% (0.01 0.02 0.02) = 0.002%
Peak 1794 (1.39, 8.38, 122.86 ppm):
24 chemical-shift based assignments, quality = 0.567, support = 2.95, residual support = 4.3:
HB3 LYS+ 58 - HN LEU 50 4.167% * 49.8513% (0.67 4.55 6.60) = 49.851% kept
HB3 LYS+ 58 - HN ASP- 104 4.167% * 12.1974% (0.57 1.32 0.80) = 12.197% kept
QG LYS+ 119 - HN LEU 50 4.167% * 10.2450% (0.64 0.98 0.56) = 10.245% kept
HB2 ARG+ 74 - HN LEU 50 4.167% * 9.4920% (0.75 0.77 0.40) = 9.492% kept
QG2 THR 10 - HN LEU 50 4.167% * 5.8517% (0.15 2.39 7.54) = 5.852% kept
HG2 LYS+ 58 - HN LEU 50 4.167% * 5.0311% (0.12 2.61 6.60) = 5.031% kept
HG LEU 28 - HN LEU 50 4.167% * 4.2327% (0.26 0.99 0.47) = 4.233% kept
HG2 LYS+ 58 - HN ASP- 104 4.167% * 2.1531% (0.10 1.32 0.80) = 2.153% kept
HB2 ARG+ 74 - HN ASP- 104 4.167% * 0.2093% (0.64 0.02 0.02) = 0.209%
QG LYS+ 119 - HN ASP- 104 4.167% * 0.1764% (0.54 0.02 0.02) = 0.176%
QB ALA 65 - HN LEU 50 4.167% * 0.1513% (0.46 0.02 0.02) = 0.151%
QB ALA 65 - HN ASP- 104 4.167% * 0.1281% (0.39 0.02 0.02) = 0.128%
HG LEU 28 - HN ASP- 104 4.167% * 0.0720% (0.22 0.02 0.02) = 0.072%
HG3 LYS+ 66 - HN LEU 50 4.167% * 0.0622% (0.19 0.02 0.58) = 0.062%
HG3 LYS+ 66 - HN ASP- 104 4.167% * 0.0526% (0.16 0.02 0.02) = 0.053%
QG2 THR 10 - HN ASP- 104 4.167% * 0.0415% (0.13 0.02 0.02) = 0.041%
HB2 ARG+ 74 - HN ARG+ 110 4.167% * 0.0122% (0.04 0.02 0.02) = 0.012%
HB3 LYS+ 58 - HN ARG+ 110 4.167% * 0.0108% (0.03 0.02 0.02) = 0.011%
QG LYS+ 119 - HN ARG+ 110 4.167% * 0.0103% (0.03 0.02 0.02) = 0.010%
QB ALA 65 - HN ARG+ 110 4.167% * 0.0075% (0.02 0.02 0.02) = 0.007%
HG LEU 28 - HN ARG+ 110 4.167% * 0.0042% (0.01 0.02 0.02) = 0.004%
HG3 LYS+ 66 - HN ARG+ 110 4.167% * 0.0031% (0.01 0.02 0.02) = 0.003%
QG2 THR 10 - HN ARG+ 110 4.167% * 0.0024% (0.01 0.02 0.02) = 0.002%
HG2 LYS+ 58 - HN ARG+ 110 4.167% * 0.0019% (0.01 0.02 0.02) = 0.002%
Peak 1795 (9.78, 9.78, 127.35 ppm):
1 diagonal assignment:
HN PHE 51 - HN PHE 51 (0.35) kept
Peak 1796 (9.43, 9.78, 127.35 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1797 (8.79, 9.78, 127.35 ppm):
1 chemical-shift based assignment, quality = 0.24, support = 5.57, residual support = 26.8:
T HN ARG+ 78 - HN PHE 51 100.000% *100.0000% (0.24 10.00 5.57 26.76) = 100.000% kept
Peak 1798 (8.36, 9.78, 127.35 ppm):
10 chemical-shift based assignments, quality = 0.212, support = 3.79, residual support = 30.2:
HN LEU 50 - HN PHE 51 10.000% * 44.6707% (0.16 6.76 66.45) = 44.671% kept
HN VAL 4 - HN PHE 51 10.000% * 18.9984% (0.24 1.88 2.24) = 18.998% kept
HN THR 11 - HN PHE 51 10.000% * 17.8834% (0.28 1.51 0.71) = 17.883% kept
HN ASP- 104 - HN PHE 51 10.000% * 11.7464% (0.34 0.83 0.02) = 11.746% kept
HN GLU- 3 - HN PHE 51 10.000% * 4.8967% (0.13 0.89 0.02) = 4.897% kept
HN ASP- 83 - HN PHE 51 10.000% * 0.9542% (0.07 0.33 0.02) = 0.954%
HN ASP- 105 - HN PHE 51 10.000% * 0.5900% (0.17 0.08 0.02) = 0.590%
HN ASN 88 - HN PHE 51 10.000% * 0.1435% (0.17 0.02 0.02) = 0.144%
HN ASP- 112 - HN PHE 51 10.000% * 0.0583% (0.07 0.02 0.02) = 0.058%
HN GLU- 101 - HN PHE 51 10.000% * 0.0583% (0.07 0.02 0.02) = 0.058%
Peak 1799 (8.22, 9.78, 127.35 ppm):
5 chemical-shift based assignments, quality = 0.182, support = 5.09, residual support = 29.5:
T HN ASP- 52 - HN PHE 51 20.000% * 96.2975% (0.18 10.00 5.26 30.62) = 96.297% kept
HN ASP- 90 - HN PHE 51 20.000% * 1.9353% (0.07 1.00 1.07 0.02) = 1.935% kept
HN ARG+ 115 - HN PHE 51 20.000% * 1.4440% (0.23 1.00 0.24 0.02) = 1.444% kept
HN ASP- 93 - HN PHE 51 20.000% * 0.1766% (0.34 1.00 0.02 0.02) = 0.177%
HN THR 111 - HN PHE 51 20.000% * 0.1466% (0.28 1.00 0.02 0.02) = 0.147%
Peak 1800 (6.96, 9.78, 127.35 ppm):
2 chemical-shift based assignments, quality = 0.146, support = 4.57, residual support = 9.14:
QD TYR 77 - HN PHE 51 50.000% * 78.7187% (0.16 5.24 11.40) = 78.719% kept
QD TYR 22 - HN PHE 51 50.000% * 21.2813% (0.11 2.06 0.75) = 21.281% kept
Peak 1801 (6.71, 9.78, 127.35 ppm):
2 chemical-shift based assignments, quality = 0.237, support = 5.0, residual support = 78.8:
QD PHE 51 - HN PHE 51 50.000% * 62.5586% (0.20 6.48 122.48) = 62.559% kept
QD TYR 5 - HN PHE 51 50.000% * 37.4414% (0.30 2.53 5.74) = 37.441% kept
Peak 1802 (5.22, 9.78, 127.35 ppm):
3 chemical-shift based assignments, quality = 0.327, support = 6.52, residual support = 65.8:
O HA LEU 50 - HN PHE 51 33.333% * 98.9958% (0.33 10.0 6.59 66.45) = 98.996% kept
HA ALA 81 - HN PHE 51 33.333% * 0.9834% (0.16 1.0 0.42 0.27) = 0.983%
HA TYR 22 - HN PHE 51 33.333% * 0.0207% (0.07 1.0 0.02 0.75) = 0.021%
Peak 1803 (4.85, 9.78, 127.35 ppm):
5 chemical-shift based assignments, quality = 0.311, support = 1.57, residual support = 9.08:
HA ILE 79 - HN PHE 51 20.000% * 57.8063% (0.35 2.04 10.28) = 57.806% kept
HA THR 10 - HN PHE 51 20.000% * 28.0949% (0.30 1.14 11.15) = 28.095% kept
HA ASN 12 - HN PHE 51 20.000% * 7.0743% (0.14 0.61 0.02) = 7.074% kept
HA ASP- 83 - HN PHE 51 20.000% * 6.5006% (0.21 0.38 0.02) = 6.501% kept
HA ASP- 54 - HN PHE 51 20.000% * 0.5239% (0.32 0.02 0.02) = 0.524%
Peak 1804 (5.13, 9.78, 127.35 ppm):
4 chemical-shift based assignments, quality = 0.276, support = 5.62, residual support = 113.0:
O HA PHE 51 - HN PHE 51 25.000% * 92.1738% (0.28 10.0 5.99 122.48) = 92.174% kept
HA THR 11 - HN PHE 51 25.000% * 5.4532% (0.29 1.0 1.13 0.71) = 5.453% kept
HA LEU 7 - HN PHE 51 25.000% * 2.3124% (0.09 1.0 1.61 4.06) = 2.312% kept
HA MET 46 - HN PHE 51 25.000% * 0.0606% (0.18 1.0 0.02 0.02) = 0.061%
Peak 1805 (3.41, 9.78, 127.35 ppm):
1 chemical-shift based assignment, quality = 0.131, support = 5.09, residual support = 112.0:
HA LEU 57 - HN PHE 51 100.000% *100.0000% (0.13 5.09 111.98) = 100.000% kept
Peak 1806 (3.31, 9.78, 127.35 ppm):
4 chemical-shift based assignments, quality = 0.298, support = 2.3, residual support = 10.3:
QB TYR 77 - HN PHE 51 25.000% * 38.1831% (0.32 2.76 11.40) = 38.183% kept
HB2 HIS 80 - HN PHE 51 25.000% * 30.9021% (0.29 2.47 14.40) = 30.902% kept
HD2 ARG+ 74 - HN PHE 51 25.000% * 21.8987% (0.34 1.51 4.88) = 21.899% kept
HA ARG+ 74 - HN PHE 51 25.000% * 9.0162% (0.12 1.76 4.88) = 9.016% kept
Peak 1807 (2.96, 9.78, 127.35 ppm):
8 chemical-shift based assignments, quality = 0.27, support = 5.43, residual support = 106.5:
O HB2 PHE 51 - HN PHE 51 12.500% * 85.6353% (0.27 10.0 6.17 122.48) = 85.635% kept
HG2 MET 26 - HN PHE 51 12.500% * 6.6714% (0.33 1.0 1.26 0.02) = 6.671% kept
HE3 LYS+ 58 - HN PHE 51 12.500% * 3.4364% (0.18 1.0 1.17 43.03) = 3.436% kept
HB2 ASP- 55 - HN PHE 51 12.500% * 3.0338% (0.35 1.0 0.55 2.91) = 3.034% kept
HB3 PHE 91 - HN PHE 51 12.500% * 1.0495% (0.18 1.0 0.36 0.02) = 1.050% kept
HB3 TYR 107 - HN PHE 51 12.500% * 0.0897% (0.28 1.0 0.02 0.02) = 0.090%
HE2 LYS+ 33 - HN PHE 51 12.500% * 0.0590% (0.18 1.0 0.02 0.02) = 0.059%
HE2 LYS+ 32 - HN PHE 51 12.500% * 0.0249% (0.08 1.0 0.02 0.02) = 0.025%
Peak 1808 (2.71, 9.78, 127.35 ppm):
4 chemical-shift based assignments, quality = 0.343, support = 6.26, residual support = 120.9:
O HB3 PHE 51 - HN PHE 51 25.000% * 98.6320% (0.35 10.0 6.33 122.48) = 98.632% kept
HB2 TYR 5 - HN PHE 51 25.000% * 1.2680% (0.09 1.0 1.02 5.74) = 1.268% kept
HB2 ASP- 93 - HN PHE 51 25.000% * 0.0723% (0.25 1.0 0.02 0.02) = 0.072%
HB2 ASP- 44 - HN PHE 51 25.000% * 0.0277% (0.10 1.0 0.02 0.02) = 0.028%
Peak 1809 (1.79, 9.78, 127.35 ppm):
4 chemical-shift based assignments, quality = 0.318, support = 0.962, residual support = 3.01:
HB3 LYS+ 66 - HN PHE 51 25.000% * 82.0597% (0.31 1.14 3.67) = 82.060% kept
QB GLU- 3 - HN PHE 51 25.000% * 15.4364% (0.35 0.19 0.02) = 15.436% kept
HD2 LYS+ 20 - HN PHE 51 25.000% * 1.3973% (0.30 0.02 0.02) = 1.397% kept
HB2 LEU 61 - HN PHE 51 25.000% * 1.1065% (0.24 0.02 0.10) = 1.107% kept
Peak 1810 (0.72, 9.78, 127.35 ppm):
8 chemical-shift based assignments, quality = 0.19, support = 3.35, residual support = 26.2:
QD1 ILE 79 - HN PHE 51 12.500% * 26.7570% (0.21 4.64 10.28) = 26.757% kept
QD1 LEU 57 - HN PHE 51 12.500% * 18.5909% (0.21 3.23 111.98) = 18.591% kept
QG2 THR 10 - HN PHE 51 12.500% * 16.2116% (0.13 4.54 11.15) = 16.212% kept
QG2 VAL 73 - HN PHE 51 12.500% * 13.5124% (0.20 2.51 2.41) = 13.512% kept
QG2 VAL 4 - HN PHE 51 12.500% * 10.6371% (0.21 1.85 2.24) = 10.637% kept
QG2 ILE 48 - HN PHE 51 12.500% * 9.5546% (0.17 2.07 2.25) = 9.555% kept
QD2 LEU 35 - HN PHE 51 12.500% * 2.7823% (0.20 0.52 0.02) = 2.782% kept
QG1 VAL 82 - HN PHE 51 12.500% * 1.9541% (0.07 1.04 0.02) = 1.954% kept
Peak 1811 (0.86, 9.78, 127.35 ppm):
13 chemical-shift based assignments, quality = 0.287, support = 4.91, residual support = 36.8:
QD1 LEU 50 - HN PHE 51 7.692% * 49.5841% (0.33 6.87 66.45) = 49.584% kept
QG2 THR 10 - HN PHE 51 7.692% * 26.2419% (0.26 4.54 11.15) = 26.242% kept
QG2 ILE 79 - HN PHE 51 7.692% * 6.8598% (0.11 2.91 10.28) = 6.860% kept
QD1 LEU 7 - HN PHE 51 7.692% * 4.5318% (0.27 0.78 4.06) = 4.532% kept
QG2 ILE 9 - HN PHE 51 7.692% * 4.3778% (0.21 0.95 0.02) = 4.378% kept
QD1 LEU 68 - HN PHE 51 7.692% * 3.3748% (0.33 0.47 0.02) = 3.375% kept
QD1 ILE 9 - HN PHE 51 7.692% * 2.7824% (0.25 0.50 0.02) = 2.782% kept
QD2 LEU 37 - HN PHE 51 7.692% * 1.7983% (0.34 0.24 0.02) = 1.798% kept
QG1 VAL 114 - HN PHE 51 7.692% * 0.1817% (0.11 0.08 0.02) = 0.182%
QG1 VAL 84 - HN PHE 51 7.692% * 0.0988% (0.23 0.02 0.02) = 0.099%
QG2 VAL 39 - HN PHE 51 7.692% * 0.0864% (0.20 0.02 0.02) = 0.086%
QG2 VAL 84 - HN PHE 51 7.692% * 0.0521% (0.12 0.02 0.02) = 0.052%
HG LEU 71 - HN PHE 51 7.692% * 0.0302% (0.07 0.02 0.17) = 0.030%
Peak 1812 (1.25, 9.78, 127.35 ppm):
9 chemical-shift based assignments, quality = 0.182, support = 5.77, residual support = 40.5:
HG LEU 50 - HN PHE 51 11.111% * 48.4174% (0.20 7.47 66.45) = 48.417% kept
QG2 THR 10 - HN PHE 51 11.111% * 28.2642% (0.19 4.54 11.15) = 28.264% kept
HB3 LYS+ 58 - HN PHE 51 11.111% * 10.8559% (0.06 6.03 43.03) = 10.856% kept
HB3 LEU 61 - HN PHE 51 11.111% * 6.9831% (0.35 0.62 0.10) = 6.983% kept
HG13 ILE 79 - HN PHE 51 11.111% * 5.1553% (0.05 3.33 10.28) = 5.155% kept
HG LEU 31 - HN PHE 51 11.111% * 0.1749% (0.27 0.02 0.02) = 0.175%
QG2 THR 85 - HN PHE 51 11.111% * 0.0781% (0.12 0.02 0.02) = 0.078%
QB ALA 116 - HN PHE 51 11.111% * 0.0401% (0.06 0.02 0.02) = 0.040%
QG LYS+ 99 - HN PHE 51 11.111% * 0.0310% (0.05 0.02 0.02) = 0.031%
Peak 1813 (1.37, 9.78, 127.35 ppm):
10 chemical-shift based assignments, quality = 0.229, support = 4.32, residual support = 26.5:
HB3 LYS+ 58 - HN PHE 51 10.000% * 56.8894% (0.26 6.03 43.03) = 56.889% kept
QG2 THR 10 - HN PHE 51 10.000% * 13.9261% (0.09 4.54 11.15) = 13.926% kept
HG LEU 28 - HN PHE 51 10.000% * 9.7811% (0.34 0.80 0.11) = 9.781% kept
QG LYS+ 119 - HN PHE 51 10.000% * 6.3716% (0.18 0.96 0.11) = 6.372% kept
HB3 LEU 7 - HN PHE 51 10.000% * 4.5468% (0.30 0.42 4.06) = 4.547% kept
HB2 ARG+ 74 - HN PHE 51 10.000% * 4.5122% (0.06 2.05 4.88) = 4.512% kept
HG3 ARG+ 47 - HN PHE 51 10.000% * 2.7861% (0.23 0.34 1.56) = 2.786% kept
HB3 LEU 28 - HN PHE 51 10.000% * 0.9460% (0.11 0.24 0.11) = 0.946%
QG LYS+ 109 - HN PHE 51 10.000% * 0.1629% (0.23 0.02 0.02) = 0.163%
HB2 LYS+ 20 - HN PHE 51 10.000% * 0.0777% (0.11 0.02 0.02) = 0.078%
Peak 1814 (1.07, 9.78, 127.35 ppm):
5 chemical-shift based assignments, quality = 0.291, support = 5.32, residual support = 37.4:
HB3 LEU 50 - HN PHE 51 20.000% * 48.3228% (0.24 6.57 66.45) = 48.323% kept
QG2 THR 10 - HN PHE 51 20.000% * 47.0069% (0.34 4.54 11.15) = 47.007% kept
QB ALA 81 - HN PHE 51 20.000% * 4.4807% (0.35 0.42 0.27) = 4.481% kept
QD2 LEU 71 - HN PHE 51 20.000% * 0.1472% (0.24 0.02 0.17) = 0.147%
HG3 LYS+ 32 - HN PHE 51 20.000% * 0.0424% (0.07 0.02 0.02) = 0.042%
Peak 1815 (0.87, 8.24, 118.83 ppm):
11 chemical-shift based assignments, quality = 0.87, support = 1.99, residual support = 1.76:
QD1 LEU 50 - HN ASP- 52 9.091% * 49.3499% (0.98 2.85 3.18) = 49.350% kept
QG2 THR 10 - HN ASP- 52 9.091% * 23.7515% (0.78 1.72 0.73) = 23.752% kept
QD1 LEU 7 - HN ASP- 52 9.091% * 13.0477% (0.98 0.75 0.11) = 13.048% kept
QD1 LEU 68 - HN ASP- 52 9.091% * 8.4511% (0.69 0.70 0.02) = 8.451% kept
QG2 VAL 38 - HN ASP- 52 9.091% * 2.3425% (0.31 0.43 0.02) = 2.343% kept
QG2 ILE 9 - HN ASP- 52 9.091% * 1.2033% (0.31 0.22 0.02) = 1.203% kept
QD1 ILE 9 - HN ASP- 52 9.091% * 1.1501% (0.41 0.16 0.02) = 1.150% kept
QD2 LEU 37 - HN ASP- 52 9.091% * 0.2703% (0.76 0.02 0.02) = 0.270%
QG1 VAL 114 - HN ASP- 52 9.091% * 0.2145% (0.61 0.02 0.02) = 0.215%
QG1 VAL 84 - HN ASP- 52 9.091% * 0.1207% (0.34 0.02 0.02) = 0.121%
QG2 VAL 39 - HN ASP- 52 9.091% * 0.0983% (0.28 0.02 0.02) = 0.098%
Peak 1816 (0.72, 8.24, 118.83 ppm):
8 chemical-shift based assignments, quality = 0.568, support = 3.85, residual support = 12.3:
QD1 LEU 57 - HN ASP- 52 12.500% * 57.0490% (0.61 5.93 21.33) = 57.049% kept
QG2 THR 10 - HN ASP- 52 12.500% * 10.2758% (0.38 1.72 0.73) = 10.276% kept
QD1 ILE 79 - HN ASP- 52 12.500% * 10.2356% (0.61 1.06 0.11) = 10.236% kept
QG2 VAL 4 - HN ASP- 52 12.500% * 8.7452% (0.61 0.91 0.02) = 8.745% kept
QG2 VAL 73 - HN ASP- 52 12.500% * 6.9064% (0.57 0.77 0.02) = 6.906% kept
QG2 ILE 48 - HN ASP- 52 12.500% * 6.0342% (0.49 0.78 0.02) = 6.034% kept
QD2 LEU 35 - HN ASP- 52 12.500% * 0.6910% (0.57 0.08 0.02) = 0.691%
QG1 VAL 82 - HN ASP- 52 12.500% * 0.0627% (0.20 0.02 0.02) = 0.063%
Peak 1817 (0.84, 7.83, 105.77 ppm):
12 chemical-shift based assignments, quality = 0.612, support = 1.26, residual support = 0.691:
HG LEU 71 - HN GLY 53 8.333% * 42.7072% (0.59 2.34 1.57) = 42.707% kept
QG1 VAL 84 - HN GLY 53 8.333% * 15.1409% (0.77 0.64 0.02) = 15.141% kept
QG2 THR 10 - HN GLY 53 8.333% * 8.4860% (0.55 0.50 0.13) = 8.486% kept
QG2 VAL 84 - HN GLY 53 8.333% * 8.0525% (0.72 0.37 0.02) = 8.052% kept
QD2 LEU 37 - HN GLY 53 8.333% * 6.8105% (0.53 0.42 0.02) = 6.811% kept
QD1 LEU 50 - HN GLY 53 8.333% * 5.9823% (0.29 0.67 0.02) = 5.982% kept
QG2 ILE 9 - HN GLY 53 8.333% * 5.1484% (0.77 0.22 0.02) = 5.148% kept
QD1 ILE 9 - HN GLY 53 8.333% * 3.5735% (0.75 0.16 0.02) = 3.573% kept
QG2 VAL 39 - HN GLY 53 8.333% * 1.9680% (0.78 0.08 0.02) = 1.968% kept
QD1 LEU 7 - HN GLY 53 8.333% * 1.3376% (0.15 0.28 0.02) = 1.338% kept
QG2 ILE 79 - HN GLY 53 8.333% * 0.4282% (0.70 0.02 0.02) = 0.428%
QD1 LEU 68 - HN GLY 53 8.333% * 0.3649% (0.59 0.02 0.02) = 0.365%
Peak 1818 (2.46, 7.83, 105.77 ppm):
4 chemical-shift based assignments, quality = 0.505, support = 1.71, residual support = 14.5:
HB3 ASP- 54 - HN GLY 53 25.000% * 66.4431% (0.47 2.16 20.75) = 66.443% kept
HB3 ASP- 83 - HN GLY 53 25.000% * 32.4021% (0.59 0.84 2.10) = 32.402% kept
HB3 ASP- 90 - HN GLY 53 25.000% * 0.7744% (0.59 0.02 0.14) = 0.774%
QB ASP- 15 - HN GLY 53 25.000% * 0.3803% (0.29 0.02 0.02) = 0.380%
Peak 1819 (3.33, 7.83, 105.77 ppm):
4 chemical-shift based assignments, quality = 0.662, support = 1.83, residual support = 15.9:
QB TYR 77 - HN GLY 53 25.000% * 95.1916% (0.67 1.91 16.73) = 95.192% kept
HD2 ARG+ 74 - HN GLY 53 25.000% * 3.4603% (0.62 0.08 0.02) = 3.460% kept
HA ARG+ 74 - HN GLY 53 25.000% * 0.9943% (0.67 0.02 0.02) = 0.994%
HB2 HIS 80 - HN GLY 53 25.000% * 0.3538% (0.24 0.02 0.02) = 0.354%
Peak 1820 (3.76, 8.08, 120.25 ppm):
4 chemical-shift based assignments, quality = 0.7, support = 4.13, residual support = 20.5:
O HA2 GLY 53 - HN ASP- 54 25.000% * 98.6220% (0.70 10.0 4.18 20.75) = 98.622% kept
HA2 GLY 53 - HN LEU 71 25.000% * 1.3114% (0.36 1.0 0.53 1.57) = 1.311% kept
HA2 GLY 40 - HN ASP- 54 25.000% * 0.0443% (0.32 1.0 0.02 0.02) = 0.044%
HA2 GLY 40 - HN LEU 71 25.000% * 0.0224% (0.16 1.0 0.02 0.74) = 0.022%
Peak 1821 (4.84, 8.08, 120.25 ppm):
10 chemical-shift based assignments, quality = 0.443, support = 3.56, residual support = 25.7:
O HA ASP- 54 - HN ASP- 54 10.000% * 92.6398% (0.46 10.0 3.80 27.51) = 92.640% kept
HA THR 10 - HN LEU 71 10.000% * 2.1149% (0.36 1.0 0.59 5.44) = 2.115% kept
HA ILE 79 - HN LEU 71 10.000% * 2.0029% (0.30 1.0 0.66 0.27) = 2.003% kept
HA ASP- 83 - HN ASP- 54 10.000% * 1.6575% (0.22 1.0 0.75 2.34) = 1.657% kept
HA ASP- 54 - HN LEU 71 10.000% * 1.1434% (0.23 1.0 0.49 4.80) = 1.143% kept
HA THR 10 - HN ASP- 54 10.000% * 0.1432% (0.71 1.0 0.02 0.02) = 0.143%
HA ILE 79 - HN ASP- 54 10.000% * 0.1196% (0.59 1.0 0.02 0.02) = 0.120%
HA ASN 12 - HN ASP- 54 10.000% * 0.1040% (0.51 1.0 0.02 0.02) = 0.104%
HA ASN 12 - HN LEU 71 10.000% * 0.0524% (0.26 1.0 0.02 0.02) = 0.052%
HA ASP- 83 - HN LEU 71 10.000% * 0.0223% (0.11 1.0 0.02 0.02) = 0.022%
Peak 1822 (2.71, 8.28, 118.51 ppm):
4 chemical-shift based assignments, quality = 0.786, support = 1.68, residual support = 2.51:
HB3 PHE 51 - HN ASP- 55 25.000% * 85.7928% (0.86 1.89 2.91) = 85.793% kept
HB2 TYR 5 - HN ASP- 55 25.000% * 6.3268% (0.22 0.56 0.20) = 6.327% kept
HB2 ASP- 93 - HN ASP- 55 25.000% * 4.1070% (0.63 0.12 0.02) = 4.107% kept
HB2 ASP- 44 - HN ASP- 55 25.000% * 3.7735% (0.24 0.30 0.02) = 3.773% kept
Peak 1823 (2.09, 8.28, 118.51 ppm):
6 chemical-shift based assignments, quality = 0.711, support = 4.09, residual support = 9.11:
HG3 GLN 56 - HN ASP- 55 16.667% * 56.7555% (0.82 4.80 11.91) = 56.755% kept
HB2 LEU 28 - HN ASP- 55 16.667% * 27.8994% (0.75 2.58 2.02) = 27.899% kept
HB2 GLN 56 - HN ASP- 55 16.667% * 15.0001% (0.24 4.32 11.91) = 15.000% kept
HB VAL 43 - HN ASP- 55 16.667% * 0.1909% (0.66 0.02 0.02) = 0.191%
HB2 LEU 31 - HN ASP- 55 16.667% * 0.0771% (0.27 0.02 0.02) = 0.077%
HB VAL 38 - HN ASP- 55 16.667% * 0.0771% (0.27 0.02 0.02) = 0.077%
Peak 1824 (1.92, 8.28, 118.51 ppm):
8 chemical-shift based assignments, quality = 0.809, support = 4.0, residual support = 10.7:
HB3 GLN 56 - HN ASP- 55 12.500% * 89.1522% (0.86 4.40 11.91) = 89.152% kept
HB2 LEU 71 - HN ASP- 55 12.500% * 7.1107% (0.30 1.02 0.89) = 7.111% kept
QB GLU- 94 - HN ASP- 55 12.500% * 1.8848% (0.84 0.10 0.02) = 1.885% kept
HB3 LYS+ 33 - HN ASP- 55 12.500% * 1.0678% (0.60 0.08 0.02) = 1.068% kept
HB2 LYS+ 66 - HN ASP- 55 12.500% * 0.3663% (0.78 0.02 0.02) = 0.366%
HB3 GLU- 19 - HN ASP- 55 12.500% * 0.2642% (0.56 0.02 0.02) = 0.264%
HG3 GLU- 3 - HN ASP- 55 12.500% * 0.0909% (0.19 0.02 0.02) = 0.091%
QB GLU- 101 - HN ASP- 55 12.500% * 0.0630% (0.13 0.02 0.02) = 0.063%
Peak 1825 (1.58, 8.32, 117.31 ppm):
10 chemical-shift based assignments, quality = 0.786, support = 3.11, residual support = 37.6:
HB2 LEU 57 - HN GLN 56 10.000% * 63.3400% (0.85 4.43 57.40) = 63.340% kept
QD LYS+ 58 - HN GLN 56 10.000% * 15.8349% (0.91 1.02 5.29) = 15.835% kept
HB3 LYS+ 58 - HN GLN 56 10.000% * 6.8941% (0.41 0.98 5.29) = 6.894% kept
HB3 GLN 49 - HN GLN 56 10.000% * 6.1147% (0.48 0.75 0.24) = 6.115% kept
HG3 LYS+ 34 - HN GLN 56 10.000% * 3.0510% (0.88 0.20 0.02) = 3.051% kept
HB3 LEU 37 - HN GLN 56 10.000% * 2.6581% (0.23 0.69 0.30) = 2.658% kept
HG2 ARG+ 47 - HN GLN 56 10.000% * 1.5064% (0.91 0.10 0.02) = 1.506% kept
QB ARG+ 115 - HN GLN 56 10.000% * 0.2991% (0.88 0.02 0.02) = 0.299%
QD LYS+ 69 - HN GLN 56 10.000% * 0.1509% (0.45 0.02 0.02) = 0.151%
QD LYS+ 66 - HN GLN 56 10.000% * 0.1509% (0.45 0.02 0.02) = 0.151%
Peak 1826 (1.39, 8.32, 117.31 ppm):
7 chemical-shift based assignments, quality = 0.806, support = 1.09, residual support = 4.52:
HB2 ARG+ 74 - HN GLN 56 14.286% * 52.3819% (0.90 1.33 5.12) = 52.382% kept
HB3 LYS+ 58 - HN GLN 56 14.286% * 34.6327% (0.80 0.98 5.29) = 34.633% kept
QB ALA 65 - HN GLN 56 14.286% * 11.0659% (0.52 0.49 0.02) = 11.066% kept
QG2 THR 10 - HN GLN 56 14.286% * 0.7386% (0.18 0.09 0.02) = 0.739%
QG LYS+ 119 - HN GLN 56 14.286% * 0.6990% (0.80 0.02 0.02) = 0.699%
HG LEU 28 - HN GLN 56 14.286% * 0.3025% (0.34 0.02 0.02) = 0.302%
HG3 LYS+ 66 - HN GLN 56 14.286% * 0.1794% (0.20 0.02 0.02) = 0.179%
Peak 1827 (2.30, 6.87, 113.96 ppm):
1 chemical-shift based assignment, quality = 0.98, support = 4.61, residual support = 186.0:
O HG2 GLN 56 - HE22 GLN 56 100.000% *100.0000% (0.98 10.0 4.61 186.01) = 100.000% kept
Peak 1828 (2.43, 8.32, 117.31 ppm):
2 chemical-shift based assignments, quality = 0.676, support = 0.631, residual support = 0.3:
HB3 ASP- 83 - HN GLN 56 50.000% * 65.9443% (0.63 0.78 0.36) = 65.944% kept
HG3 MET 26 - HN GLN 56 50.000% * 34.0557% (0.77 0.33 0.18) = 34.056% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1829 (1.55, 8.83, 113.53 ppm):
11 chemical-shift based assignments, quality = 0.678, support = 4.81, residual support = 28.5:
HG LEU 61 - HN THR 62 9.091% * 76.6169% (0.71 6.08 37.18) = 76.617% kept
HD3 LYS+ 20 - HN THR 62 9.091% * 11.0046% (0.71 0.87 0.12) = 11.005% kept
HB3 LYS+ 58 - HN THR 62 9.091% * 5.3414% (0.52 0.58 0.02) = 5.341% kept
HG3 LYS+ 34 - HN THR 62 9.091% * 2.5613% (0.36 0.40 0.02) = 2.561% kept
HG2 ARG+ 47 - HN THR 62 9.091% * 1.8629% (0.20 0.53 0.02) = 1.863% kept
QD LYS+ 69 - HN THR 62 9.091% * 1.1505% (0.81 0.08 0.02) = 1.151% kept
HB3 LYS+ 69 - HN THR 62 9.091% * 1.1178% (0.79 0.08 0.02) = 1.118% kept
HG2 LYS+ 66 - HN THR 62 9.091% * 0.1410% (0.40 0.02 0.02) = 0.141%
QD LYS+ 58 - HN THR 62 9.091% * 0.0784% (0.22 0.02 0.02) = 0.078%
QD LYS+ 118 - HN THR 62 9.091% * 0.0700% (0.20 0.02 0.02) = 0.070%
QB ARG+ 115 - HN THR 62 9.091% * 0.0551% (0.15 0.02 0.02) = 0.055%
Peak 1830 (1.16, 9.49, 128.40 ppm):
9 chemical-shift based assignments, quality = 0.832, support = 7.69, residual support = 109.4:
HB3 LEU 57 - HN LYS+ 58 11.111% * 72.6739% (0.85 9.53 148.96) = 72.674% kept
QG2 THR 10 - HN LYS+ 58 11.111% * 22.8457% (0.77 3.28 4.77) = 22.846% kept
HG2 ARG+ 74 - HN LYS+ 58 11.111% * 4.1088% (0.97 0.47 1.22) = 4.109% kept
QG2 THR 111 - HN LYS+ 58 11.111% * 0.1724% (0.96 0.02 0.02) = 0.172%
QG LYS+ 118 - HN LYS+ 58 11.111% * 0.0600% (0.33 0.02 0.02) = 0.060%
QG2 THR 42 - HN LYS+ 58 11.111% * 0.0543% (0.30 0.02 0.02) = 0.054%
HG13 ILE 48 - HN LYS+ 58 11.111% * 0.0308% (0.17 0.02 1.60) = 0.031%
HB3 LEU 68 - HN LYS+ 58 11.111% * 0.0271% (0.15 0.02 0.39) = 0.027%
HG3 ARG+ 78 - HN LYS+ 58 11.111% * 0.0271% (0.15 0.02 0.15) = 0.027%
Peak 1831 (4.84, 6.90, 104.17 ppm):
5 chemical-shift based assignments, quality = 0.237, support = 1.06, residual support = 7.32:
HA ASN 12 - HN GLY 59 20.000% * 71.7723% (0.22 1.36 7.40) = 71.772% kept
HA THR 10 - HN GLY 59 20.000% * 25.6206% (0.30 0.35 7.86) = 25.621% kept
HA ILE 79 - HN GLY 59 20.000% * 1.2160% (0.25 0.02 0.02) = 1.216% kept
HA ASP- 54 - HN GLY 59 20.000% * 0.9418% (0.19 0.02 0.02) = 0.942%
HA ASP- 83 - HN GLY 59 20.000% * 0.4493% (0.09 0.02 0.02) = 0.449%
Peak 1832 (1.39, 7.66, 104.90 ppm):
7 chemical-shift based assignments, quality = 0.639, support = 1.97, residual support = 2.18:
HB3 LYS+ 58 - HN GLY 72 14.286% * 45.6857% (0.78 2.05 1.47) = 45.686% kept
HB2 ARG+ 74 - HN GLY 72 14.286% * 24.2869% (0.87 0.97 0.30) = 24.287% kept
QG2 THR 10 - HN GLY 72 14.286% * 19.4545% (0.18 3.85 7.37) = 19.455% kept
HG LEU 28 - HN GLY 72 14.286% * 5.9351% (0.33 0.62 0.02) = 5.935% kept
QB ALA 65 - HN GLY 72 14.286% * 3.7302% (0.50 0.26 0.02) = 3.730% kept
HG3 LYS+ 66 - HN GLY 72 14.286% * 0.4648% (0.20 0.08 0.02) = 0.465%
QG LYS+ 119 - HN GLY 72 14.286% * 0.4429% (0.77 0.02 0.02) = 0.443%
Peak 1833 (1.26, 7.66, 104.90 ppm):
10 chemical-shift based assignments, quality = 0.66, support = 2.35, residual support = 2.38:
HG LEU 50 - HN GLY 72 10.000% * 31.7144% (0.89 2.50 1.15) = 31.714% kept
QG2 THR 10 - HN GLY 72 10.000% * 24.3178% (0.44 3.85 7.37) = 24.318% kept
HG LEU 31 - HN GLY 72 10.000% * 21.6801% (0.82 1.84 0.53) = 21.680% kept
HB3 LYS+ 58 - HN GLY 72 10.000% * 5.5462% (0.19 2.05 1.47) = 5.546% kept
HB3 LEU 31 - HN GLY 72 10.000% * 5.0197% (0.30 1.16 0.53) = 5.020% kept
QB ALA 116 - HN GLY 72 10.000% * 4.7523% (0.68 0.49 0.02) = 4.752% kept
HG13 ILE 79 - HN GLY 72 10.000% * 4.0902% (0.61 0.47 0.02) = 4.090% kept
HB3 LEU 61 - HN GLY 72 10.000% * 2.6476% (0.40 0.46 0.02) = 2.648% kept
QG LYS+ 99 - HN GLY 72 10.000% * 0.1750% (0.61 0.02 0.02) = 0.175%
QG LYS+ 21 - HN GLY 72 10.000% * 0.0567% (0.20 0.02 0.02) = 0.057%
Peak 1834 (2.52, 7.99, 118.10 ppm):
4 chemical-shift based assignments, quality = 0.265, support = 3.01, residual support = 3.75:
HB3 ASP- 63 - HN ALA 65 25.000% * 53.4305% (0.23 4.02 6.38) = 53.430% kept
HB3 ASP- 30 - HN ALA 65 25.000% * 35.1830% (0.27 2.30 0.97) = 35.183% kept
QB MET 96 - HN ALA 65 25.000% * 11.2462% (0.43 0.45 0.02) = 11.246% kept
HB2 ASP- 90 - HN ALA 65 25.000% * 0.1404% (0.12 0.02 0.02) = 0.140%
Peak 1835 (0.51, 7.99, 118.10 ppm):
1 chemical-shift based assignment, quality = 0.423, support = 4.37, residual support = 4.37:
QD1 LEU 28 - HN ALA 65 100.000% *100.0000% (0.42 4.37 4.37) = 100.000% kept
Peak 1836 (0.84, 7.99, 118.10 ppm):
12 chemical-shift based assignments, quality = 0.352, support = 1.24, residual support = 0.444:
QG2 THR 10 - HN ALA 65 8.333% * 39.2654% (0.31 2.08 0.93) = 39.265% kept
QG2 ILE 9 - HN ALA 65 8.333% * 20.4876% (0.44 0.78 0.02) = 20.488% kept
HG LEU 71 - HN ALA 65 8.333% * 20.3071% (0.33 1.00 0.35) = 20.307% kept
QG2 ILE 79 - HN ALA 65 8.333% * 11.5726% (0.39 0.49 0.02) = 11.573% kept
QD1 ILE 9 - HN ALA 65 8.333% * 4.0489% (0.42 0.16 0.02) = 4.049% kept
QG2 VAL 84 - HN ALA 65 8.333% * 2.1922% (0.40 0.09 0.02) = 2.192% kept
QG2 VAL 39 - HN ALA 65 8.333% * 0.5295% (0.44 0.02 0.02) = 0.530%
QG1 VAL 84 - HN ALA 65 8.333% * 0.5248% (0.43 0.02 0.02) = 0.525%
QD1 LEU 68 - HN ALA 65 8.333% * 0.4047% (0.33 0.02 0.53) = 0.405%
QD2 LEU 37 - HN ALA 65 8.333% * 0.3637% (0.30 0.02 0.02) = 0.364%
QD1 LEU 50 - HN ALA 65 8.333% * 0.1987% (0.16 0.02 0.02) = 0.199%
QD1 LEU 7 - HN ALA 65 8.333% * 0.1048% (0.09 0.02 0.02) = 0.105%
Peak 1837 (3.84, 8.18, 110.89 ppm):
18 chemical-shift based assignments, quality = 0.358, support = 3.18, residual support = 14.7:
O HA1 GLY 64 - HN GLY 64 5.556% * 87.4799% (0.35 10.0 3.54 16.62) = 87.480% kept
HA LEU 31 - HN GLY 86 5.556% * 4.8391% (0.27 1.0 1.41 2.86) = 4.839% kept
HA1 GLY 64 - HN GLY 86 5.556% * 4.6084% (0.90 1.0 0.41 0.02) = 4.608% kept
HA LEU 31 - HN GLY 64 5.556% * 0.9675% (0.10 1.0 0.73 0.02) = 0.967%
HD2 PRO 17 - HN GLY 64 5.556% * 0.9330% (0.37 1.0 0.20 0.02) = 0.933%
QB SER 103 - HN GLY 86 5.556% * 0.2455% (0.97 1.0 0.02 0.02) = 0.246%
HD2 PRO 17 - HN GLY 86 5.556% * 0.2455% (0.97 1.0 0.02 0.02) = 0.246%
QB SER 113 - HN GLY 86 5.556% * 0.1492% (0.59 1.0 0.02 0.02) = 0.149%
QB SER 103 - HN GLY 64 5.556% * 0.0946% (0.37 1.0 0.02 0.02) = 0.095%
QB SER 95 - HN GLY 86 5.556% * 0.0839% (0.33 1.0 0.02 0.02) = 0.084%
HB THR 41 - HN GLY 86 5.556% * 0.0839% (0.33 1.0 0.02 0.02) = 0.084%
HA VAL 39 - HN GLY 86 5.556% * 0.0684% (0.27 1.0 0.02 0.02) = 0.068%
QB SER 113 - HN GLY 64 5.556% * 0.0575% (0.23 1.0 0.02 0.02) = 0.057%
HA1 GLY 108 - HN GLY 86 5.556% * 0.0380% (0.15 1.0 0.02 0.02) = 0.038%
HB THR 41 - HN GLY 64 5.556% * 0.0323% (0.13 1.0 0.02 0.02) = 0.032%
QB SER 95 - HN GLY 64 5.556% * 0.0323% (0.13 1.0 0.02 0.32) = 0.032%
HA VAL 39 - HN GLY 64 5.556% * 0.0263% (0.10 1.0 0.02 0.02) = 0.026%
HA1 GLY 108 - HN GLY 64 5.556% * 0.0146% (0.06 1.0 0.02 0.02) = 0.015%
Peak 1838 (0.13, 8.24, 118.83 ppm):
1 chemical-shift based assignment, quality = 0.991, support = 7.31, residual support = 21.3:
QD2 LEU 57 - HN ASP- 52 100.000% *100.0000% (0.99 7.31 21.33) = 100.000% kept
Peak 1839 (3.52, 7.38, 119.16 ppm):
1 chemical-shift based assignment, quality = 0.913, support = 3.18, residual support = 5.98:
HA2 GLY 64 - HN LYS+ 66 100.000% *100.0000% (0.91 3.18 5.98) = 100.000% kept
Peak 1840 (0.51, 7.38, 119.16 ppm):
1 chemical-shift based assignment, quality = 0.954, support = 3.01, residual support = 6.13:
QD1 LEU 28 - HN LYS+ 66 100.000% *100.0000% (0.95 3.01 6.13) = 100.000% kept
Peak 1841 (1.06, 8.69, 114.78 ppm):
4 chemical-shift based assignments, quality = 0.474, support = 5.11, residual support = 7.54:
QD2 LEU 71 - HN SER 67 25.000% * 48.9105% (0.47 6.82 12.56) = 48.911% kept
QG2 THR 10 - HN SER 67 25.000% * 33.7383% (0.49 4.56 3.97) = 33.738% kept
QB ALA 81 - HN SER 67 25.000% * 10.4749% (0.42 1.65 0.59) = 10.475% kept
HB3 LEU 50 - HN SER 67 25.000% * 6.8762% (0.47 0.96 0.02) = 6.876% kept
Peak 1842 (0.83, 8.69, 114.78 ppm):
11 chemical-shift based assignments, quality = 0.381, support = 4.85, residual support = 9.91:
HG LEU 71 - HN SER 67 9.091% * 46.2471% (0.47 6.76 12.56) = 46.247% kept
QG2 THR 10 - HN SER 67 9.091% * 22.0420% (0.34 4.56 3.97) = 22.042% kept
QD1 LEU 68 - HN SER 67 9.091% * 8.2561% (0.10 5.77 38.48) = 8.256% kept
QG2 ILE 79 - HN SER 67 9.091% * 7.2620% (0.42 1.20 0.29) = 7.262% kept
QG2 ILE 9 - HN SER 67 9.091% * 5.4248% (0.26 1.43 0.21) = 5.425% kept
QG2 VAL 84 - HN SER 67 9.091% * 5.1261% (0.40 0.88 0.15) = 5.126% kept
QD1 ILE 9 - HN SER 67 9.091% * 2.2785% (0.21 0.77 0.21) = 2.279% kept
QG1 VAL 84 - HN SER 67 9.091% * 1.6566% (0.24 0.47 0.15) = 1.657% kept
QD2 LEU 61 - HN SER 67 9.091% * 1.6026% (0.32 0.34 0.02) = 1.603% kept
QG2 VAL 39 - HN SER 67 9.091% * 0.0819% (0.28 0.02 0.02) = 0.082%
QD2 LEU 37 - HN SER 67 9.091% * 0.0223% (0.08 0.02 0.02) = 0.022%
Peak 1843 (0.60, 8.69, 114.78 ppm):
4 chemical-shift based assignments, quality = 0.352, support = 4.62, residual support = 29.8:
QD2 LEU 68 - HN SER 67 25.000% * 75.6619% (0.42 5.13 38.48) = 75.662% kept
QB ALA 24 - HN SER 67 25.000% * 11.4820% (0.17 1.91 1.73) = 11.482% kept
QG2 THR 10 - HN SER 67 25.000% * 11.4219% (0.07 4.56 3.97) = 11.422% kept
QD1 LEU 35 - HN SER 67 25.000% * 1.4342% (0.50 0.08 0.02) = 1.434% kept
Peak 1844 (2.93, 8.49, 117.89 ppm):
11 chemical-shift based assignments, quality = 0.617, support = 1.28, residual support = 3.34:
HE3 LYS+ 58 - HN LEU 68 9.091% * 28.3473% (0.84 1.16 0.39) = 28.347% kept
HB2 ASP- 70 - HN LEU 68 9.091% * 28.3307% (0.53 1.84 4.03) = 28.331% kept
HG2 MET 26 - HN LEU 68 9.091% * 20.9325% (0.42 1.72 9.90) = 20.933% kept
HB3 PHE 16 - HN LEU 68 9.091% * 7.3575% (0.64 0.39 0.14) = 7.358% kept
HB2 PHE 51 - HN LEU 68 9.091% * 5.3367% (0.64 0.29 0.02) = 5.337% kept
HB2 ASP- 30 - HN LEU 68 9.091% * 4.8315% (0.53 0.31 0.02) = 4.832% kept
HE2 LYS+ 33 - HN LEU 68 9.091% * 3.8516% (0.84 0.16 0.02) = 3.852% kept
HB3 TYR 107 - HN LEU 68 9.091% * 0.3515% (0.61 0.02 0.02) = 0.351%
HB2 ASP- 63 - HN LEU 68 9.091% * 0.3076% (0.53 0.02 0.02) = 0.308%
HB2 ASP- 55 - HN LEU 68 9.091% * 0.1853% (0.32 0.02 0.02) = 0.185%
HD3 ARG+ 74 - HN LEU 68 9.091% * 0.1677% (0.29 0.02 0.02) = 0.168%
Peak 1845 (1.79, 8.49, 117.89 ppm):
4 chemical-shift based assignments, quality = 0.829, support = 3.24, residual support = 6.22:
HB3 LYS+ 66 - HN LEU 68 25.000% * 87.1578% (0.84 3.67 7.10) = 87.158% kept
HD2 LYS+ 20 - HN LEU 68 25.000% * 9.3013% (0.81 0.41 0.29) = 9.301% kept
HB2 LEU 61 - HN LEU 68 25.000% * 3.0117% (0.64 0.17 0.12) = 3.012% kept
QB GLU- 3 - HN LEU 68 25.000% * 0.5293% (0.94 0.02 0.02) = 0.529%
Peak 1846 (1.92, 8.49, 117.89 ppm):
8 chemical-shift based assignments, quality = 0.712, support = 3.1, residual support = 5.82:
HB2 LYS+ 66 - HN LEU 68 12.500% * 71.6570% (0.84 3.69 7.10) = 71.657% kept
HB2 LEU 71 - HN LEU 68 12.500% * 17.3494% (0.32 2.35 4.21) = 17.349% kept
HB3 GLU- 19 - HN LEU 68 12.500% * 6.7817% (0.61 0.48 0.02) = 6.782% kept
HG3 GLU- 3 - HN LEU 68 12.500% * 2.1507% (0.21 0.45 0.02) = 2.151% kept
HB3 LYS+ 33 - HN LEU 68 12.500% * 1.1479% (0.64 0.08 0.02) = 1.148% kept
HB3 GLN 56 - HN LEU 68 12.500% * 0.4289% (0.93 0.02 0.02) = 0.429%
QB GLU- 94 - HN LEU 68 12.500% * 0.4177% (0.91 0.02 0.02) = 0.418%
QB GLU- 101 - HN LEU 68 12.500% * 0.0668% (0.14 0.02 0.02) = 0.067%
Peak 1847 (1.57, 8.49, 117.89 ppm):
12 chemical-shift based assignments, quality = 0.536, support = 2.55, residual support = 17.0:
QD LYS+ 69 - HN LEU 68 8.333% * 31.1870% (0.75 2.70 34.48) = 31.187% kept
QD LYS+ 66 - HN LEU 68 8.333% * 17.2750% (0.21 5.37 7.10) = 17.275% kept
HB3 LYS+ 69 - HN LEU 68 8.333% * 14.1220% (0.29 3.17 34.48) = 14.122% kept
QD LYS+ 58 - HN LEU 68 8.333% * 12.7585% (0.78 1.06 0.39) = 12.758% kept
HB3 LYS+ 58 - HN LEU 68 8.333% * 8.6312% (0.47 1.20 0.39) = 8.631% kept
HG3 LYS+ 34 - HN LEU 68 8.333% * 5.9777% (0.91 0.43 0.02) = 5.978% kept
HB3 GLN 49 - HN LEU 68 8.333% * 4.1698% (0.23 1.16 0.38) = 4.170% kept
HB2 LEU 57 - HN LEU 68 8.333% * 2.2313% (0.61 0.24 0.02) = 2.231% kept
HD3 LYS+ 20 - HN LEU 68 8.333% * 1.7496% (0.21 0.54 0.29) = 1.750% kept
HG LEU 61 - HN LEU 68 8.333% * 1.4570% (0.21 0.45 0.12) = 1.457% kept
HG2 ARG+ 47 - HN LEU 68 8.333% * 0.2313% (0.75 0.02 0.02) = 0.231%
QB ARG+ 115 - HN LEU 68 8.333% * 0.2097% (0.68 0.02 0.02) = 0.210%
Peak 1848 (4.67, 8.45, 118.33 ppm):
6 chemical-shift based assignments, quality = 0.745, support = 3.27, residual support = 13.4:
HA SER 67 - HN LYS+ 69 16.667% * 68.4454% (0.76 4.34 19.40) = 68.445% kept
HA LEU 61 - HN LYS+ 69 16.667% * 19.0263% (0.76 1.21 0.72) = 19.026% kept
HA MET 18 - HN LYS+ 69 16.667% * 10.2521% (0.79 0.62 0.02) = 10.252% kept
HA PRO 17 - HN LYS+ 69 16.667% * 1.8422% (0.20 0.45 0.19) = 1.842% kept
HA ARG+ 47 - HN LYS+ 69 16.667% * 0.2170% (0.52 0.02 0.02) = 0.217%
HA SER 27 - HN LYS+ 69 16.667% * 0.2170% (0.52 0.02 0.02) = 0.217%
Peak 1849 (5.30, 8.45, 118.33 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1850 (1.42, 8.26, 123.21 ppm):
8 chemical-shift based assignments, quality = 0.607, support = 2.98, residual support = 3.01:
HB3 LYS+ 58 - HN ASP- 70 12.500% * 35.5150% (0.63 3.92 4.38) = 35.515% kept
HG3 LYS+ 66 - HN ASP- 70 12.500% * 28.4387% (0.65 3.04 1.49) = 28.439% kept
HG2 LYS+ 58 - HN ASP- 70 12.500% * 22.5052% (0.61 2.58 4.38) = 22.505% kept
QB ALA 65 - HN ASP- 70 12.500% * 7.3135% (0.57 0.89 0.02) = 7.313% kept
QG2 THR 10 - HN ASP- 70 12.500% * 3.1077% (0.11 2.06 1.37) = 3.108% kept
QB ALA 13 - HN ASP- 70 12.500% * 2.6797% (0.55 0.34 0.02) = 2.680% kept
HG13 ILE 9 - HN ASP- 70 12.500% * 0.3693% (0.13 0.20 0.02) = 0.369%
HB2 ARG+ 74 - HN ASP- 70 12.500% * 0.0708% (0.25 0.02 0.02) = 0.071%
Peak 1851 (1.25, 8.26, 123.21 ppm):
9 chemical-shift based assignments, quality = 0.482, support = 1.95, residual support = 1.14:
HG LEU 50 - HN ASP- 70 11.111% * 26.3462% (0.57 1.82 0.66) = 26.346% kept
HG LEU 31 - HN ASP- 70 11.111% * 22.4946% (0.65 1.37 0.31) = 22.495% kept
HB3 LEU 61 - HN ASP- 70 11.111% * 20.9039% (0.53 1.56 0.63) = 20.904% kept
QG2 THR 10 - HN ASP- 70 11.111% * 17.9223% (0.34 2.06 1.37) = 17.922% kept
HB3 LYS+ 58 - HN ASP- 70 11.111% * 11.9226% (0.12 3.92 4.38) = 11.923% kept
QB ALA 116 - HN ASP- 70 11.111% * 0.1373% (0.27 0.02 0.02) = 0.137%
QG LYS+ 99 - HN ASP- 70 11.111% * 0.1139% (0.22 0.02 0.02) = 0.114%
HG13 ILE 79 - HN ASP- 70 11.111% * 0.1139% (0.22 0.02 0.02) = 0.114%
QG2 THR 85 - HN ASP- 70 11.111% * 0.0452% (0.09 0.02 0.02) = 0.045%
Peak 1852 (1.08, 8.26, 123.21 ppm):
7 chemical-shift based assignments, quality = 0.402, support = 3.45, residual support = 11.7:
QD2 LEU 71 - HN ASP- 70 14.286% * 38.9274% (0.25 6.25 28.09) = 38.927% kept
QG2 THR 10 - HN ASP- 70 14.286% * 32.6517% (0.63 2.06 1.37) = 32.652% kept
HG3 LYS+ 32 - HN ASP- 70 14.286% * 13.1781% (0.30 1.77 1.29) = 13.178% kept
QB ALA 81 - HN ASP- 70 14.286% * 7.0337% (0.59 0.47 1.12) = 7.034% kept
HB3 LEU 50 - HN ASP- 70 14.286% * 6.4515% (0.25 1.04 0.66) = 6.451% kept
QG2 THR 11 - HN ASP- 70 14.286% * 1.6996% (0.16 0.41 0.02) = 1.700% kept
HG3 LYS+ 20 - HN ASP- 70 14.286% * 0.0581% (0.12 0.02 0.02) = 0.058%
Peak 1853 (0.85, 8.26, 123.21 ppm):
12 chemical-shift based assignments, quality = 0.483, support = 3.97, residual support = 10.7:
QD1 LEU 68 - HN ASP- 70 8.333% * 37.2200% (0.65 3.63 4.03) = 37.220% kept
HG LEU 71 - HN ASP- 70 8.333% * 31.7781% (0.30 6.78 28.09) = 31.778% kept
QG2 THR 10 - HN ASP- 70 8.333% * 15.8314% (0.49 2.06 1.37) = 15.831% kept
QD1 LEU 50 - HN ASP- 70 8.333% * 9.6621% (0.45 1.35 0.66) = 9.662% kept
QG2 ILE 9 - HN ASP- 70 8.333% * 2.5845% (0.59 0.28 0.02) = 2.585% kept
QD1 ILE 9 - HN ASP- 70 8.333% * 1.9958% (0.64 0.20 0.02) = 1.996% kept
QD2 LEU 37 - HN ASP- 70 8.333% * 0.1978% (0.62 0.02 0.02) = 0.198%
QG1 VAL 84 - HN ASP- 70 8.333% * 0.1930% (0.61 0.02 0.02) = 0.193%
QG2 VAL 39 - HN ASP- 70 8.333% * 0.1814% (0.57 0.02 0.02) = 0.181%
QG2 VAL 84 - HN ASP- 70 8.333% * 0.1353% (0.43 0.02 0.02) = 0.135%
QG2 ILE 79 - HN ASP- 70 8.333% * 0.1268% (0.40 0.02 0.02) = 0.127%
QD1 LEU 7 - HN ASP- 70 8.333% * 0.0937% (0.30 0.02 0.02) = 0.094%
Peak 1854 (0.63, 8.26, 123.21 ppm):
5 chemical-shift based assignments, quality = 0.597, support = 2.82, residual support = 2.02:
QB ALA 24 - HN ASP- 70 20.000% * 64.3642% (0.65 3.47 2.80) = 64.364% kept
QG1 VAL 4 - HN ASP- 70 20.000% * 27.7092% (0.61 1.61 0.46) = 27.709% kept
QG2 THR 10 - HN ASP- 70 20.000% * 6.7991% (0.12 2.06 1.37) = 6.799% kept
QD1 ILE 48 - HN ASP- 70 20.000% * 0.6578% (0.13 0.18 0.02) = 0.658%
QD1 LEU 35 - HN ASP- 70 20.000% * 0.4697% (0.16 0.10 0.02) = 0.470%
Peak 1855 (3.59, 8.26, 123.21 ppm):
4 chemical-shift based assignments, quality = 0.452, support = 1.93, residual support = 1.61:
HA ALA 24 - HN ASP- 70 25.000% * 44.9387% (0.57 2.17 2.80) = 44.939% kept
HA LYS+ 32 - HN ASP- 70 25.000% * 21.7533% (0.22 2.68 1.29) = 21.753% kept
HA2 GLY 25 - HN ASP- 70 25.000% * 16.7319% (0.35 1.33 0.22) = 16.732% kept
HD3 PRO 17 - HN ASP- 70 25.000% * 16.5760% (0.53 0.87 0.20) = 16.576% kept
Peak 1856 (2.63, 8.45, 118.33 ppm):
9 chemical-shift based assignments, quality = 0.89, support = 3.68, residual support = 20.7:
HB3 ASP- 70 - HN LYS+ 69 11.111% * 78.5049% (0.95 4.50 26.21) = 78.505% kept
HE3 LYS+ 32 - HN LYS+ 69 11.111% * 11.8764% (0.91 0.71 0.98) = 11.876% kept
HB3 ASP- 6 - HN LYS+ 69 11.111% * 6.0029% (0.41 0.81 0.02) = 6.003% kept
QB ASP- 105 - HN LYS+ 69 11.111% * 2.8014% (0.30 0.50 0.02) = 2.801% kept
QB MET 102 - HN LYS+ 69 11.111% * 0.3417% (0.93 0.02 0.02) = 0.342%
QB ASN 29 - HN LYS+ 69 11.111% * 0.1758% (0.48 0.02 0.02) = 0.176%
QE LYS+ 99 - HN LYS+ 69 11.111% * 0.1620% (0.44 0.02 0.02) = 0.162%
HB3 ASP- 75 - HN LYS+ 69 11.111% * 0.0715% (0.20 0.02 0.02) = 0.071%
QB ASP- 112 - HN LYS+ 69 11.111% * 0.0633% (0.17 0.02 0.02) = 0.063%
Peak 1857 (1.25, 8.45, 118.33 ppm):
9 chemical-shift based assignments, quality = 0.776, support = 1.57, residual support = 0.879:
HG LEU 50 - HN LYS+ 69 11.111% * 29.5269% (0.86 1.77 1.00) = 29.527% kept
HG LEU 31 - HN LYS+ 69 11.111% * 26.6726% (0.97 1.42 0.91) = 26.673% kept
HB3 LEU 61 - HN LYS+ 69 11.111% * 23.6897% (0.79 1.54 0.72) = 23.690% kept
QG2 THR 10 - HN LYS+ 69 11.111% * 12.5799% (0.52 1.26 0.48) = 12.580% kept
HB3 LYS+ 58 - HN LYS+ 69 11.111% * 7.0593% (0.18 2.02 1.60) = 7.059% kept
QB ALA 116 - HN LYS+ 69 11.111% * 0.1578% (0.41 0.02 0.02) = 0.158%
QG LYS+ 99 - HN LYS+ 69 11.111% * 0.1309% (0.34 0.02 0.02) = 0.131%
HG13 ILE 79 - HN LYS+ 69 11.111% * 0.1309% (0.34 0.02 0.02) = 0.131%
QG2 THR 85 - HN LYS+ 69 11.111% * 0.0519% (0.13 0.02 0.02) = 0.052%
Peak 1858 (1.40, 7.70, 120.47 ppm):
9 chemical-shift based assignments, quality = 0.762, support = 3.04, residual support = 7.32:
HB2 ARG+ 74 - HN VAL 73 11.111% * 73.0808% (0.87 3.74 8.82) = 73.081% kept
QG2 THR 10 - HN VAL 73 11.111% * 9.5350% (0.17 2.50 9.09) = 9.535% kept
QB ALA 65 - HN VAL 73 11.111% * 7.1064% (0.80 0.40 0.02) = 7.106% kept
HG3 LYS+ 66 - HN VAL 73 11.111% * 5.7284% (0.45 0.57 0.02) = 5.728% kept
HB3 LYS+ 58 - HN VAL 73 11.111% * 3.3515% (0.83 0.18 0.12) = 3.351% kept
QG LYS+ 119 - HN VAL 73 11.111% * 0.8905% (0.52 0.08 0.02) = 0.891%
HG2 LYS+ 58 - HN VAL 73 11.111% * 0.1408% (0.31 0.02 0.12) = 0.141%
QB ALA 13 - HN VAL 73 11.111% * 0.1029% (0.23 0.02 0.02) = 0.103%
HG LEU 28 - HN VAL 73 11.111% * 0.0637% (0.14 0.02 0.02) = 0.064%
Peak 1859 (1.27, 7.70, 120.47 ppm):
12 chemical-shift based assignments, quality = 0.657, support = 1.55, residual support = 5.08:
HG LEU 50 - HN VAL 73 8.333% * 32.1841% (0.77 1.95 5.68) = 32.184% kept
QG2 THR 10 - HN VAL 73 8.333% * 23.4708% (0.44 2.50 9.09) = 23.471% kept
HG13 ILE 79 - HN VAL 73 8.333% * 17.7611% (0.87 0.95 5.83) = 17.761% kept
HG LEU 31 - HN VAL 73 8.333% * 12.3475% (0.59 0.96 0.41) = 12.347% kept
HB3 LEU 31 - HN VAL 73 8.333% * 5.6299% (0.59 0.44 0.41) = 5.630% kept
QB ALA 116 - HN VAL 73 8.333% * 4.6043% (0.90 0.24 0.02) = 4.604% kept
HB3 LEU 61 - HN VAL 73 8.333% * 2.4072% (0.18 0.61 0.51) = 2.407% kept
HB3 LYS+ 58 - HN VAL 73 8.333% * 0.8609% (0.22 0.18 0.12) = 0.861%
QG LYS+ 99 - HN VAL 73 8.333% * 0.3747% (0.87 0.02 0.02) = 0.375%
QG LYS+ 21 - HN VAL 73 8.333% * 0.1928% (0.45 0.02 0.02) = 0.193%
QG LYS+ 92 - HN VAL 73 8.333% * 0.0882% (0.20 0.02 0.02) = 0.088%
HG12 ILE 48 - HN VAL 73 8.333% * 0.0784% (0.18 0.02 0.02) = 0.078%
Peak 1860 (3.13, 7.66, 104.90 ppm):
2 chemical-shift based assignments, quality = 0.606, support = 2.66, residual support = 8.33:
HA VAL 73 - HN GLY 72 50.000% * 53.1064% (0.40 3.66 13.42) = 53.106% kept
HB2 PHE 16 - HN GLY 72 50.000% * 46.8936% (0.84 1.53 2.57) = 46.894% kept
Peak 1861 (2.91, 7.66, 104.90 ppm):
8 chemical-shift based assignments, quality = 0.767, support = 2.94, residual support = 8.29:
HB2 ASP- 70 - HN GLY 72 12.500% * 42.9319% (0.77 4.87 17.81) = 42.932% kept
HB3 PHE 16 - HN GLY 72 12.500% * 18.1709% (0.68 2.34 2.57) = 18.171% kept
HB2 ASP- 30 - HN GLY 72 12.500% * 13.5706% (0.77 1.54 0.65) = 13.571% kept
HD3 ARG+ 74 - HN GLY 72 12.500% * 9.7031% (0.89 0.96 0.30) = 9.703% kept
HE3 LYS+ 33 - HN GLY 72 12.500% * 9.0189% (0.77 1.02 0.58) = 9.019% kept
HB2 ASP- 54 - HN GLY 72 12.500% * 4.2500% (0.80 0.47 0.26) = 4.250% kept
HB2 ASP- 63 - HN GLY 72 12.500% * 2.3232% (0.77 0.26 0.02) = 2.323% kept
HB3 TYR 100 - HN GLY 72 12.500% * 0.0313% (0.14 0.02 0.02) = 0.031%
Peak 1862 (2.64, 7.66, 104.90 ppm):
6 chemical-shift based assignments, quality = 0.655, support = 4.33, residual support = 14.1:
HB3 ASP- 70 - HN GLY 72 16.667% * 78.2347% (0.65 5.34 17.81) = 78.235% kept
HE3 LYS+ 32 - HN GLY 72 16.667% * 15.0366% (0.71 0.93 0.79) = 15.037% kept
QB ASP- 105 - HN GLY 72 16.667% * 5.3888% (0.80 0.30 0.02) = 5.389% kept
HB2 ASP- 75 - HN GLY 72 16.667% * 0.7384% (0.25 0.13 0.02) = 0.738%
QB MET 102 - HN GLY 72 16.667% * 0.3085% (0.68 0.02 0.02) = 0.308%
QB ASP- 112 - HN GLY 72 16.667% * 0.2931% (0.65 0.02 0.02) = 0.293%
Peak 1863 (2.64, 8.09, 120.34 ppm):
18 chemical-shift based assignments, quality = 0.638, support = 4.11, residual support = 20.2:
HB3 ASP- 70 - HN LEU 71 5.556% * 70.5608% (0.67 5.52 28.09) = 70.561% kept
HB3 ASP- 70 - HN ASP- 54 5.556% * 10.4243% (0.49 1.11 3.43) = 10.424% kept
HE3 LYS+ 32 - HN LEU 71 5.556% * 10.0208% (0.74 0.71 0.12) = 10.021% kept
QB ASP- 105 - HN LEU 71 5.556% * 4.5958% (0.83 0.29 0.02) = 4.596% kept
HE3 LYS+ 32 - HN GLU- 8 5.556% * 1.9629% (0.17 0.62 0.72) = 1.963% kept
QB MET 102 - HN ASP- 54 5.556% * 0.8479% (0.52 0.09 0.02) = 0.848%
QB MET 102 - HN LEU 71 5.556% * 0.2690% (0.70 0.02 0.02) = 0.269%
QB ASP- 112 - HN LEU 71 5.556% * 0.2556% (0.67 0.02 0.02) = 0.256%
QB ASP- 105 - HN ASP- 54 5.556% * 0.2313% (0.60 0.02 0.02) = 0.231%
HE3 LYS+ 32 - HN ASP- 54 5.556% * 0.2065% (0.54 0.02 0.02) = 0.207%
QB ASP- 112 - HN ASP- 54 5.556% * 0.1873% (0.49 0.02 0.02) = 0.187%
HB2 ASP- 75 - HN LEU 71 5.556% * 0.0979% (0.26 0.02 0.02) = 0.098%
HB2 ASP- 75 - HN ASP- 54 5.556% * 0.0717% (0.19 0.02 0.02) = 0.072%
QB ASP- 105 - HN GLU- 8 5.556% * 0.0709% (0.19 0.02 0.02) = 0.071%
QB MET 102 - HN GLU- 8 5.556% * 0.0604% (0.16 0.02 0.02) = 0.060%
HB3 ASP- 70 - HN GLU- 8 5.556% * 0.0574% (0.15 0.02 0.02) = 0.057%
QB ASP- 112 - HN GLU- 8 5.556% * 0.0574% (0.15 0.02 0.02) = 0.057%
HB2 ASP- 75 - HN GLU- 8 5.556% * 0.0220% (0.06 0.02 0.02) = 0.022%
Peak 1864 (3.87, 7.66, 104.90 ppm):
11 chemical-shift based assignments, quality = 0.767, support = 2.03, residual support = 0.396:
HA LEU 68 - HN GLY 72 9.091% * 23.6118% (0.74 3.20 0.48) = 23.612% kept
HA VAL 39 - HN GLY 72 9.091% * 18.1357% (0.89 2.06 0.91) = 18.136% kept
HB THR 41 - HN GLY 72 9.091% * 16.3232% (0.87 1.88 0.23) = 16.323% kept
HB3 SER 67 - HN GLY 72 9.091% * 15.0344% (0.82 1.84 0.22) = 15.034% kept
HA1 GLY 108 - HN GLY 72 9.091% * 8.4633% (0.86 0.99 0.13) = 8.463% kept
HD2 PRO 17 - HN GLY 72 9.091% * 6.1796% (0.25 2.52 0.29) = 6.180% kept
QB SER 95 - HN GLY 72 9.091% * 5.1675% (0.87 0.60 0.02) = 5.168% kept
HB3 SER 45 - HN GLY 72 9.091% * 2.8362% (0.74 0.38 0.02) = 2.836% kept
HA LYS+ 33 - HN GLY 72 9.091% * 2.7519% (0.27 1.01 0.58) = 2.752% kept
HA VAL 38 - HN GLY 72 9.091% * 1.4570% (0.22 0.66 0.02) = 1.457% kept
QB SER 103 - HN GLY 72 9.091% * 0.0393% (0.20 0.02 0.02) = 0.039%
Peak 1865 (2.20, 8.26, 123.21 ppm):
12 chemical-shift based assignments, quality = 0.47, support = 2.85, residual support = 3.28:
HG LEU 68 - HN ASP- 70 8.333% * 45.9129% (0.50 3.57 4.03) = 45.913% kept
HB2 LEU 68 - HN ASP- 70 8.333% * 35.2414% (0.43 3.24 4.03) = 35.241% kept
HG2 PRO 23 - HN ASP- 70 8.333% * 5.8598% (0.37 0.62 0.02) = 5.860% kept
HG3 GLU- 36 - HN ASP- 70 8.333% * 5.5344% (0.62 0.35 0.02) = 5.534% kept
HG2 GLU- 3 - HN ASP- 70 8.333% * 1.7742% (0.55 0.13 0.02) = 1.774% kept
QG GLU- 89 - HN ASP- 70 8.333% * 1.7235% (0.50 0.13 0.02) = 1.724% kept
HB2 MET 26 - HN ASP- 70 8.333% * 1.2412% (0.50 0.10 0.02) = 1.241% kept
HG2 GLN 49 - HN ASP- 70 8.333% * 1.1916% (0.22 0.21 0.02) = 1.192% kept
HG3 GLU- 19 - HN ASP- 70 8.333% * 1.1412% (0.43 0.10 0.02) = 1.141% kept
QG GLU- 101 - HN ASP- 70 8.333% * 0.1770% (0.35 0.02 0.02) = 0.177%
QG GLU- 98 - HN ASP- 70 8.333% * 0.1508% (0.30 0.02 0.02) = 0.151%
HB2 GLU- 36 - HN ASP- 70 8.333% * 0.0519% (0.10 0.02 0.02) = 0.052%
Peak 1866 (1.39, 9.25, 110.90 ppm):
7 chemical-shift based assignments, quality = 0.785, support = 3.6, residual support = 3.34:
HB2 ARG+ 74 - HN GLY 76 14.286% * 75.2448% (0.86 4.48 4.38) = 75.245% kept
HB3 LYS+ 58 - HN GLY 76 14.286% * 8.7733% (0.76 0.59 0.02) = 8.773% kept
QG LYS+ 119 - HN GLY 76 14.286% * 8.1535% (0.76 0.55 0.22) = 8.153% kept
QG2 THR 10 - HN GLY 76 14.286% * 6.7992% (0.17 2.00 0.39) = 6.799% kept
QB ALA 65 - HN GLY 76 14.286% * 0.8243% (0.49 0.08 0.02) = 0.824%
HG LEU 28 - HN GLY 76 14.286% * 0.1286% (0.33 0.02 0.02) = 0.129%
HG3 LYS+ 66 - HN GLY 76 14.286% * 0.0763% (0.19 0.02 0.02) = 0.076%
Peak 1867 (1.39, 7.61, 121.44 ppm):
7 chemical-shift based assignments, quality = 0.876, support = 3.91, residual support = 36.6:
HB2 ARG+ 74 - HN TYR 77 14.286% * 69.0720% (0.98 5.01 48.60) = 69.072% kept
HB3 LYS+ 58 - HN TYR 77 14.286% * 12.7931% (0.87 1.04 19.11) = 12.793% kept
QG2 THR 10 - HN TYR 77 14.286% * 8.6560% (0.20 3.11 6.32) = 8.656% kept
QG LYS+ 119 - HN TYR 77 14.286% * 7.6599% (0.87 0.63 0.20) = 7.660% kept
HG LEU 28 - HN TYR 77 14.286% * 1.5970% (0.37 0.30 0.13) = 1.597% kept
QB ALA 65 - HN TYR 77 14.286% * 0.1593% (0.56 0.02 0.02) = 0.159%
HG3 LYS+ 66 - HN TYR 77 14.286% * 0.0626% (0.22 0.02 0.02) = 0.063%
Peak 1868 (1.66, 7.61, 121.44 ppm):
9 chemical-shift based assignments, quality = 0.89, support = 3.72, residual support = 19.3:
HG LEU 7 - HN TYR 77 11.111% * 46.5886% (0.96 3.95 21.45) = 46.589% kept
HB2 LEU 7 - HN TYR 77 11.111% * 43.4713% (0.83 4.26 21.45) = 43.471% kept
QD LYS+ 99 - HN TYR 77 11.111% * 3.7210% (1.00 0.31 0.02) = 3.721% kept
QD LYS+ 119 - HN TYR 77 11.111% * 2.6692% (0.56 0.39 0.20) = 2.669% kept
QB LYS+ 118 - HN TYR 77 11.111% * 2.3025% (0.99 0.19 0.02) = 2.302% kept
QD LYS+ 120 - HN TYR 77 11.111% * 1.0415% (0.45 0.19 0.02) = 1.041% kept
QD LYS+ 92 - HN TYR 77 11.111% * 0.1004% (0.41 0.02 0.02) = 0.100%
HB2 ARG+ 47 - HN TYR 77 11.111% * 0.0679% (0.28 0.02 1.15) = 0.068%
HG2 LYS+ 34 - HN TYR 77 11.111% * 0.0377% (0.15 0.02 0.02) = 0.038%
Peak 1869 (0.36, 7.61, 121.44 ppm):
2 chemical-shift based assignments, quality = 0.802, support = 5.54, residual support = 46.1:
HB3 ARG+ 74 - HN TYR 77 50.000% * 94.8470% (0.83 5.78 48.60) = 94.847% kept
QD2 LEU 31 - HN TYR 77 50.000% * 5.1530% (0.22 1.18 0.14) = 5.153% kept
Peak 1870 (2.76, 7.61, 121.44 ppm):
4 chemical-shift based assignments, quality = 0.644, support = 1.96, residual support = 1.24:
HG2 GLU- 36 - HN TYR 77 25.000% * 32.8479% (0.99 1.40 0.60) = 32.848% kept
HB2 ASP- 6 - HN TYR 77 25.000% * 28.9816% (0.41 2.99 2.16) = 28.982% kept
HB2 TYR 5 - HN TYR 77 25.000% * 25.0949% (0.56 1.88 1.05) = 25.095% kept
QB ASN 88 - HN TYR 77 25.000% * 13.0757% (0.45 1.24 1.15) = 13.076% kept
Peak 1871 (2.64, 7.61, 121.44 ppm):
6 chemical-shift based assignments, quality = 0.621, support = 1.64, residual support = 2.05:
HB2 ASP- 75 - HN TYR 77 16.667% * 31.7875% (0.28 3.57 6.15) = 31.787% kept
HE3 LYS+ 32 - HN TYR 77 16.667% * 25.6410% (0.80 1.00 0.26) = 25.641% kept
QB MET 102 - HN TYR 77 16.667% * 16.3951% (0.76 0.67 0.02) = 16.395% kept
HB3 ASP- 70 - HN TYR 77 16.667% * 15.6198% (0.72 0.67 0.12) = 15.620% kept
QB ASP- 105 - HN TYR 77 16.667% * 10.0911% (0.89 0.35 0.02) = 10.091% kept
QB ASP- 112 - HN TYR 77 16.667% * 0.4656% (0.72 0.02 0.02) = 0.466%
Peak 1872 (3.11, 9.19, 127.38 ppm):
1 chemical-shift based assignment, quality = 0.823, support = 4.5, residual support = 5.83:
HA VAL 73 - HN ILE 79 100.000% *100.0000% (0.82 4.50 5.83) = 100.000% kept
Peak 1873 (2.74, 9.19, 127.38 ppm):
3 chemical-shift based assignments, quality = 0.676, support = 2.7, residual support = 2.65:
HB2 TYR 5 - HN ILE 79 33.333% * 61.9298% (0.89 2.79 1.79) = 61.930% kept
HG2 GLU- 36 - HN ILE 79 33.333% * 24.5012% (0.40 2.45 0.59) = 24.501% kept
HB3 PHE 51 - HN ILE 79 33.333% * 13.5691% (0.20 2.74 10.28) = 13.569% kept
Peak 1874 (2.02, 9.24, 128.32 ppm):
14 chemical-shift based assignments, quality = 0.582, support = 5.43, residual support = 33.0:
HB ILE 79 - HN HIS 80 7.143% * 71.7997% (0.66 6.95 35.35) = 71.800% kept
HG3 GLN 49 - HN HIS 80 7.143% * 11.4068% (0.33 2.22 65.68) = 11.407% kept
HB ILE 9 - HN HIS 80 7.143% * 9.5674% (0.36 1.73 0.88) = 9.567% kept
QB LYS+ 99 - HN HIS 80 7.143% * 3.4943% (0.66 0.34 0.02) = 3.494% kept
HG3 MET 46 - HN HIS 80 7.143% * 2.0644% (0.52 0.26 0.10) = 2.064% kept
HB2 GLU- 19 - HN HIS 80 7.143% * 0.5057% (0.19 0.17 0.02) = 0.506%
HB VAL 114 - HN HIS 80 7.143% * 0.1993% (0.64 0.02 0.02) = 0.199%
HG3 GLU- 60 - HN HIS 80 7.143% * 0.1945% (0.63 0.02 0.02) = 0.195%
QB MET 18 - HN HIS 80 7.143% * 0.1890% (0.61 0.02 0.02) = 0.189%
HB VAL 97 - HN HIS 80 7.143% * 0.1610% (0.52 0.02 0.02) = 0.161%
HB3 LYS+ 34 - HN HIS 80 7.143% * 0.1447% (0.47 0.02 0.02) = 0.145%
QG MET 96 - HN HIS 80 7.143% * 0.1447% (0.47 0.02 0.02) = 0.145%
QG MET 102 - HN HIS 80 7.143% * 0.0866% (0.28 0.02 0.02) = 0.087%
HB3 MET 26 - HN HIS 80 7.143% * 0.0417% (0.13 0.02 0.02) = 0.042%
Peak 1875 (1.80, 9.24, 128.32 ppm):
7 chemical-shift based assignments, quality = 0.397, support = 1.93, residual support = 2.61:
HB3 LYS+ 66 - HN HIS 80 14.286% * 66.7410% (0.41 2.62 3.89) = 66.741% kept
HB3 MET 46 - HN HIS 80 14.286% * 12.7380% (0.23 0.89 0.10) = 12.738% kept
HD2 LYS+ 20 - HN HIS 80 14.286% * 10.6206% (0.38 0.45 0.02) = 10.621% kept
QB GLU- 3 - HN HIS 80 14.286% * 8.3688% (0.59 0.23 0.02) = 8.369% kept
HB2 LEU 61 - HN HIS 80 14.286% * 1.1991% (0.25 0.08 0.02) = 1.199% kept
HB2 LEU 35 - HN HIS 80 14.286% * 0.1662% (0.13 0.02 0.02) = 0.166%
HG LEU 35 - HN HIS 80 14.286% * 0.1662% (0.13 0.02 0.02) = 0.166%
Peak 1876 (1.60, 9.24, 128.32 ppm):
13 chemical-shift based assignments, quality = 0.574, support = 3.41, residual support = 28.6:
HB3 GLN 49 - HN HIS 80 7.692% * 40.8617% (0.61 4.43 65.68) = 40.862% kept
QD LYS+ 66 - HN HIS 80 7.692% * 36.3639% (0.63 3.83 3.89) = 36.364% kept
HB3 LEU 37 - HN HIS 80 7.692% * 9.9403% (0.68 0.97 0.02) = 9.940% kept
HB2 LEU 57 - HN HIS 80 7.692% * 4.5485% (0.33 0.91 5.58) = 4.549% kept
HB3 LYS+ 58 - HN HIS 80 7.692% * 4.5248% (0.22 1.33 0.90) = 4.525% kept
QD LYS+ 58 - HN HIS 80 7.692% * 1.5390% (0.21 0.48 0.90) = 1.539% kept
HB VAL 73 - HN HIS 80 7.692% * 1.1777% (0.25 0.30 1.71) = 1.178% kept
HG2 ARG+ 47 - HN HIS 80 7.692% * 0.7713% (0.23 0.22 0.02) = 0.771%
QB ARG+ 115 - HN HIS 80 7.692% * 0.0846% (0.28 0.02 0.02) = 0.085%
HD3 LYS+ 33 - HN HIS 80 7.692% * 0.0702% (0.23 0.02 0.02) = 0.070%
HD3 LYS+ 34 - HN HIS 80 7.692% * 0.0458% (0.15 0.02 0.02) = 0.046%
HG2 LYS+ 34 - HN HIS 80 7.692% * 0.0360% (0.12 0.02 0.02) = 0.036%
HG3 LYS+ 34 - HN HIS 80 7.692% * 0.0360% (0.12 0.02 0.02) = 0.036%
Peak 1877 (1.44, 9.24, 128.32 ppm):
7 chemical-shift based assignments, quality = 0.468, support = 2.56, residual support = 8.31:
HG12 ILE 79 - HN HIS 80 14.286% * 20.3122% (0.17 6.18 35.35) = 20.312% kept
HG13 ILE 9 - HN HIS 80 14.286% * 20.2195% (0.66 1.57 0.88) = 20.220% kept
HG2 ARG+ 78 - HN HIS 80 14.286% * 17.7296% (0.63 1.46 0.31) = 17.730% kept
HB3 LYS+ 58 - HN HIS 80 14.286% * 17.5583% (0.68 1.33 0.90) = 17.558% kept
HG3 LYS+ 66 - HN HIS 80 14.286% * 13.3781% (0.23 2.98 3.89) = 13.378% kept
HG2 LYS+ 58 - HN HIS 80 14.286% * 7.0454% (0.33 1.10 0.90) = 7.045% kept
QB ALA 13 - HN HIS 80 14.286% * 3.7569% (0.41 0.47 4.14) = 3.757% kept
Peak 1878 (1.09, 9.24, 128.32 ppm):
6 chemical-shift based assignments, quality = 0.537, support = 3.23, residual support = 17.8:
QG2 THR 10 - HN HIS 80 16.667% * 43.6076% (0.63 3.86 15.58) = 43.608% kept
QG2 THR 11 - HN HIS 80 16.667% * 31.1668% (0.57 3.08 14.72) = 31.167% kept
QB ALA 81 - HN HIS 80 16.667% * 13.6687% (0.21 3.66 46.68) = 13.669% kept
HG3 LYS+ 20 - HN HIS 80 16.667% * 8.1589% (0.49 0.93 0.02) = 8.159% kept
HG3 LYS+ 32 - HN HIS 80 16.667% * 2.2415% (0.66 0.19 0.02) = 2.241% kept
HB3 LYS+ 20 - HN HIS 80 16.667% * 1.1566% (0.12 0.55 0.02) = 1.157% kept
Peak 1879 (2.26, 8.69, 131.78 ppm):
5 chemical-shift based assignments, quality = 0.903, support = 2.78, residual support = 6.18:
HB2 GLN 49 - HN ALA 81 20.000% * 43.3755% (0.91 3.64 11.67) = 43.375% kept
HB3 TYR 22 - HN ALA 81 20.000% * 32.9862% (0.94 2.68 1.97) = 32.986% kept
HB VAL 84 - HN ALA 81 20.000% * 18.9382% (0.94 1.54 2.43) = 18.938% kept
HG2 GLU- 19 - HN ALA 81 20.000% * 2.4020% (0.79 0.23 0.02) = 2.402% kept
HG2 MET 46 - HN ALA 81 20.000% * 2.2981% (0.16 1.06 0.21) = 2.298% kept
Peak 1880 (2.02, 8.69, 131.78 ppm):
14 chemical-shift based assignments, quality = 0.775, support = 3.27, residual support = 11.4:
HB ILE 79 - HN ALA 81 7.143% * 60.4297% (0.92 4.45 15.19) = 60.430% kept
HB ILE 9 - HN ALA 81 7.143% * 16.6956% (0.49 2.29 6.00) = 16.696% kept
HG3 GLN 49 - HN ALA 81 7.143% * 10.1727% (0.46 1.51 11.67) = 10.173% kept
HG3 MET 46 - HN ALA 81 7.143% * 6.2309% (0.72 0.59 0.21) = 6.231% kept
QB LYS+ 99 - HN ALA 81 7.143% * 3.3123% (0.92 0.24 0.02) = 3.312% kept
HG3 GLU- 60 - HN ALA 81 7.143% * 1.5559% (0.87 0.12 0.02) = 1.556% kept
HB2 GLU- 19 - HN ALA 81 7.143% * 0.3298% (0.26 0.09 0.02) = 0.330%
HB VAL 114 - HN ALA 81 7.143% * 0.2624% (0.89 0.02 0.02) = 0.262%
QB MET 18 - HN ALA 81 7.143% * 0.2488% (0.84 0.02 0.02) = 0.249%
HB VAL 97 - HN ALA 81 7.143% * 0.2120% (0.72 0.02 0.02) = 0.212%
HB3 LYS+ 34 - HN ALA 81 7.143% * 0.1905% (0.65 0.02 0.02) = 0.191%
QG MET 96 - HN ALA 81 7.143% * 0.1905% (0.65 0.02 0.02) = 0.191%
QG MET 102 - HN ALA 81 7.143% * 0.1140% (0.39 0.02 0.02) = 0.114%
HB3 MET 26 - HN ALA 81 7.143% * 0.0549% (0.19 0.02 0.02) = 0.055%
Peak 1881 (1.84, 8.69, 131.78 ppm):
9 chemical-shift based assignments, quality = 0.605, support = 1.69, residual support = 7.96:
HB VAL 82 - HN ALA 81 11.111% * 52.1292% (0.53 2.74 14.44) = 52.129% kept
HB2 LEU 50 - HN ALA 81 11.111% * 21.8004% (0.94 0.65 1.74) = 21.800% kept
HB3 MET 46 - HN ALA 81 11.111% * 9.9221% (0.46 0.61 0.21) = 9.922% kept
QB LYS+ 32 - HN ALA 81 11.111% * 6.6436% (0.53 0.35 0.02) = 6.644% kept
HB2 LYS+ 58 - HN ALA 81 11.111% * 4.6793% (0.21 0.63 0.57) = 4.679% kept
HG2 LYS+ 32 - HN ALA 81 11.111% * 3.5493% (0.93 0.11 0.02) = 3.549% kept
HB2 LEU 35 - HN ALA 81 11.111% * 0.4614% (0.65 0.02 0.02) = 0.461%
HG LEU 35 - HN ALA 81 11.111% * 0.4614% (0.65 0.02 0.02) = 0.461%
HG3 PRO 17 - HN ALA 81 11.111% * 0.3534% (0.49 0.02 0.02) = 0.353%
Peak 1882 (1.43, 8.69, 131.78 ppm):
8 chemical-shift based assignments, quality = 0.686, support = 2.72, residual support = 4.56:
HB3 LYS+ 58 - HN ALA 81 12.500% * 23.8957% (0.93 2.41 0.57) = 23.896% kept
HG13 ILE 9 - HN ALA 81 12.500% * 23.7051% (0.72 3.10 6.00) = 23.705% kept
HG3 LYS+ 66 - HN ALA 81 12.500% * 15.5936% (0.61 2.41 4.18) = 15.594% kept
QG2 THR 10 - HN ALA 81 12.500% * 10.1200% (0.13 7.33 22.57) = 10.120% kept
HG2 ARG+ 78 - HN ALA 81 12.500% * 9.2540% (0.61 1.43 0.14) = 9.254% kept
QB ALA 13 - HN ALA 81 12.500% * 9.1551% (0.84 1.02 0.16) = 9.155% kept
HG2 LYS+ 58 - HN ALA 81 12.500% * 6.1286% (0.75 0.76 0.57) = 6.129% kept
QB ALA 65 - HN ALA 81 12.500% * 2.1478% (0.26 0.77 0.02) = 2.148% kept
Peak 1883 (1.27, 8.69, 131.78 ppm):
12 chemical-shift based assignments, quality = 0.657, support = 4.31, residual support = 13.1:
HG13 ILE 79 - HN ALA 81 8.333% * 36.1832% (0.89 4.32 15.19) = 36.183% kept
QG2 THR 10 - HN ALA 81 8.333% * 30.7419% (0.45 7.33 22.57) = 30.742% kept
HG LEU 50 - HN ALA 81 8.333% * 14.5560% (0.79 1.97 1.74) = 14.556% kept
HB3 LYS+ 58 - HN ALA 81 8.333% * 5.1747% (0.23 2.41 0.57) = 5.175% kept
QG LYS+ 21 - HN ALA 81 8.333% * 3.6180% (0.46 0.84 0.02) = 3.618% kept
HG LEU 31 - HN ALA 81 8.333% * 2.9900% (0.61 0.52 0.02) = 2.990% kept
HB3 LEU 31 - HN ALA 81 8.333% * 2.3706% (0.61 0.41 0.02) = 2.371% kept
QG LYS+ 99 - HN ALA 81 8.333% * 2.1711% (0.89 0.26 0.02) = 2.171% kept
HG12 ILE 48 - HN ALA 81 8.333% * 1.9465% (0.19 1.11 17.75) = 1.946% kept
QB ALA 116 - HN ALA 81 8.333% * 0.1736% (0.92 0.02 0.02) = 0.174%
QG LYS+ 92 - HN ALA 81 8.333% * 0.0394% (0.21 0.02 0.02) = 0.039%
HB3 LEU 61 - HN ALA 81 8.333% * 0.0350% (0.19 0.02 0.02) = 0.035%
Peak 1884 (2.22, 8.62, 118.62 ppm):
5 chemical-shift based assignments, quality = 0.742, support = 2.98, residual support = 7.14:
HG2 GLN 49 - HN VAL 82 20.000% * 44.6182% (0.88 2.83 6.10) = 44.618% kept
HG2 MET 46 - HN VAL 82 20.000% * 42.0729% (0.61 3.86 10.44) = 42.073% kept
HG2 PRO 23 - HN VAL 82 20.000% * 11.0989% (0.77 0.81 0.24) = 11.099% kept
HG3 GLU- 36 - HN VAL 82 20.000% * 1.9345% (0.40 0.27 0.02) = 1.934% kept
QG GLU- 94 - HN VAL 82 20.000% * 0.2756% (0.77 0.02 0.02) = 0.276%
Peak 1885 (1.48, 8.62, 118.62 ppm):
6 chemical-shift based assignments, quality = 0.643, support = 2.67, residual support = 10.6:
HB3 ARG+ 47 - HN VAL 82 16.667% * 47.5288% (0.50 4.28 20.59) = 47.529% kept
HB3 LYS+ 58 - HN VAL 82 16.667% * 31.1476% (0.84 1.68 1.97) = 31.148% kept
HB2 LYS+ 21 - HN VAL 82 16.667% * 10.5425% (0.89 0.54 0.10) = 10.542% kept
HG12 ILE 79 - HN VAL 82 16.667% * 6.8546% (0.54 0.58 1.83) = 6.855% kept
HG12 ILE 9 - HN VAL 82 16.667% * 3.6570% (0.33 0.50 0.66) = 3.657% kept
QG LYS+ 33 - HN VAL 82 16.667% * 0.2695% (0.61 0.02 0.02) = 0.269%
Peak 1886 (2.00, 8.65, 123.02 ppm):
11 chemical-shift based assignments, quality = 0.681, support = 2.07, residual support = 8.59:
HG3 MET 46 - HN VAL 84 9.091% * 53.7750% (0.57 3.31 15.77) = 53.775% kept
HB2 GLU- 19 - HN VAL 84 9.091% * 18.7872% (0.88 0.75 0.40) = 18.787% kept
HB ILE 9 - HN VAL 84 9.091% * 14.8985% (0.76 0.68 0.10) = 14.898% kept
HB3 MET 26 - HN VAL 84 9.091% * 10.8621% (0.87 0.44 0.20) = 10.862% kept
QG MET 102 - HN VAL 84 9.091% * 0.4750% (0.83 0.02 0.02) = 0.475%
HB3 LYS+ 34 - HN VAL 84 9.091% * 0.3646% (0.64 0.02 0.02) = 0.365%
HG2 PRO 17 - HN VAL 84 9.091% * 0.3248% (0.57 0.02 0.02) = 0.325%
HG3 GLU- 60 - HN VAL 84 9.091% * 0.2251% (0.40 0.02 0.02) = 0.225%
HB2 LYS+ 33 - HN VAL 84 9.091% * 0.1118% (0.20 0.02 0.02) = 0.112%
QB LYS+ 99 - HN VAL 84 9.091% * 0.0879% (0.15 0.02 0.02) = 0.088%
HB ILE 79 - HN VAL 84 9.091% * 0.0879% (0.15 0.02 0.02) = 0.088%
Peak 1887 (1.84, 8.65, 123.02 ppm):
9 chemical-shift based assignments, quality = 0.453, support = 3.38, residual support = 11.1:
HB VAL 82 - HN VAL 84 11.111% * 49.6811% (0.50 3.28 7.14) = 49.681% kept
HB3 MET 46 - HN VAL 84 11.111% * 47.8125% (0.43 3.67 15.77) = 47.812% kept
HB2 LEU 50 - HN VAL 84 11.111% * 0.5346% (0.88 0.02 0.02) = 0.535%
HG2 LYS+ 32 - HN VAL 84 11.111% * 0.5311% (0.87 0.02 0.02) = 0.531%
HG LEU 35 - HN VAL 84 11.111% * 0.3681% (0.61 0.02 0.02) = 0.368%
HB2 LEU 35 - HN VAL 84 11.111% * 0.3681% (0.61 0.02 0.02) = 0.368%
QB LYS+ 32 - HN VAL 84 11.111% * 0.3034% (0.50 0.02 0.02) = 0.303%
HG3 PRO 17 - HN VAL 84 11.111% * 0.2819% (0.46 0.02 0.02) = 0.282%
HB2 LYS+ 58 - HN VAL 84 11.111% * 0.1193% (0.20 0.02 0.02) = 0.119%
Peak 1888 (4.19, 8.21, 110.69 ppm):
12 chemical-shift based assignments, quality = 0.153, support = 3.73, residual support = 28.8:
O HA THR 85 - HN GLY 86 8.333% * 96.7103% (0.16 10.0 3.76 29.58) = 96.710% kept
HA VAL 84 - HN GLY 86 8.333% * 2.8529% (0.03 1.0 3.36 5.41) = 2.853% kept
HA1 GLY 76 - HN GLY 86 8.333% * 0.0895% (0.15 1.0 0.02 0.02) = 0.089%
HA THR 2 - HN GLY 86 8.333% * 0.0869% (0.14 1.0 0.02 0.02) = 0.087%
HA GLU- 89 - HN GLY 86 8.333% * 0.0364% (0.06 1.0 0.02 0.02) = 0.036%
HA LYS+ 92 - HN GLY 86 8.333% * 0.0364% (0.06 1.0 0.02 0.02) = 0.036%
HA LYS+ 99 - HN GLY 86 8.333% * 0.0364% (0.06 1.0 0.02 0.02) = 0.036%
HA LEU 37 - HN GLY 86 8.333% * 0.0364% (0.06 1.0 0.02 0.02) = 0.036%
HB THR 2 - HN GLY 86 8.333% * 0.0364% (0.06 1.0 0.02 0.02) = 0.036%
HB THR 14 - HN GLY 86 8.333% * 0.0299% (0.05 1.0 0.02 0.02) = 0.030%
HA LYS+ 118 - HN GLY 86 8.333% * 0.0269% (0.04 1.0 0.02 0.02) = 0.027%
HA GLU- 98 - HN GLY 86 8.333% * 0.0216% (0.04 1.0 0.02 0.02) = 0.022%
Peak 1889 (4.77, 8.21, 110.69 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1890 (1.22, 8.21, 110.69 ppm):
3 chemical-shift based assignments, quality = 0.149, support = 4.16, residual support = 26.1:
QG2 THR 85 - HN GLY 86 33.333% * 88.3338% (0.16 4.58 29.58) = 88.334% kept
QG2 THR 10 - HN GLY 86 33.333% * 11.5335% (0.10 0.97 0.02) = 11.533% kept
HB3 LEU 61 - HN GLY 86 33.333% * 0.1328% (0.05 0.02 0.02) = 0.133%
Peak 1891 (3.92, 8.21, 110.69 ppm):
6 chemical-shift based assignments, quality = 0.15, support = 1.81, residual support = 2.58:
O QA GLY 86 - HN GLY 86 16.667% * 95.3808% (0.15 10.0 1.87 2.68) = 95.381% kept
HD3 PRO 23 - HN GLY 86 16.667% * 1.7099% (0.15 1.0 0.34 0.02) = 1.710% kept
HB3 SER 27 - HN GLY 86 16.667% * 1.4801% (0.09 1.0 0.50 0.02) = 1.480% kept
QA GLY 87 - HN GLY 86 16.667% * 1.2859% (0.06 1.0 0.65 1.27) = 1.286% kept
HA2 GLY 76 - HN GLY 86 16.667% * 0.0999% (0.15 1.0 0.02 0.02) = 0.100%
HA GLU- 36 - HN GLY 86 16.667% * 0.0434% (0.06 1.0 0.02 0.02) = 0.043%
Not enough quality.
Peak unassigned.
Peak 1892 (8.64, 8.21, 110.69 ppm):
5 chemical-shift based assignments, quality = 0.115, support = 4.11, residual support = 20.9:
T HN THR 85 - HN GLY 86 20.000% * 64.0103% (0.14 10.00 4.86 29.58) = 64.010% kept
T HN VAL 84 - HN GLY 86 20.000% * 35.9190% (0.08 10.00 2.79 5.41) = 35.919% kept
HN VAL 82 - HN GLY 86 20.000% * 0.0359% (0.08 1.00 0.02 0.02) = 0.036%
HN MET 1 - HN GLY 86 20.000% * 0.0184% (0.04 1.00 0.02 0.02) = 0.018%
HN LEU 61 - HN GLY 86 20.000% * 0.0164% (0.04 1.00 0.02 0.02) = 0.016%
Peak 1893 (2.19, 8.34, 118.89 ppm):
12 chemical-shift based assignments, quality = 0.904, support = 1.35, residual support = 3.7:
QG GLU- 89 - HN ASN 88 8.333% * 46.8386% (0.97 1.88 7.18) = 46.839% kept
HB2 LEU 68 - HN ASN 88 8.333% * 23.7312% (0.92 1.01 0.72) = 23.731% kept
HG LEU 68 - HN ASN 88 8.333% * 22.8277% (0.97 0.92 0.72) = 22.828% kept
HB ILE 48 - HN ASN 88 8.333% * 2.5724% (0.20 0.51 0.02) = 2.572% kept
HB2 GLU- 36 - HN ASN 88 8.333% * 1.2570% (0.37 0.13 0.02) = 1.257% kept
HG2 GLU- 3 - HN ASN 88 8.333% * 0.5063% (0.99 0.02 0.02) = 0.506%
HB2 MET 26 - HN ASN 88 8.333% * 0.4973% (0.97 0.02 0.83) = 0.497%
HG3 GLU- 19 - HN ASN 88 8.333% * 0.4684% (0.92 0.02 0.02) = 0.468%
QG GLU- 101 - HN ASN 88 8.333% * 0.4238% (0.83 0.02 0.02) = 0.424%
QG GLU- 98 - HN ASN 88 8.333% * 0.3878% (0.76 0.02 0.02) = 0.388%
HG3 GLU- 36 - HN ASN 88 8.333% * 0.3485% (0.68 0.02 0.02) = 0.349%
HG2 PRO 23 - HN ASN 88 8.333% * 0.1411% (0.28 0.02 0.02) = 0.141%
Peak 1894 (1.23, 8.34, 118.89 ppm):
4 chemical-shift based assignments, quality = 0.607, support = 1.25, residual support = 1.12:
QG2 THR 10 - HN ASN 88 25.000% * 50.6911% (0.59 1.65 1.63) = 50.691% kept
HB3 LEU 61 - HN ASN 88 25.000% * 34.6398% (0.64 1.03 0.85) = 34.640% kept
QG2 THR 85 - HN ASN 88 25.000% * 8.2437% (0.92 0.17 0.02) = 8.244% kept
HG LEU 31 - HN ASN 88 25.000% * 6.4254% (0.20 0.62 0.02) = 6.425% kept
Peak 1895 (1.43, 6.92, 112.94 ppm):
8 chemical-shift based assignments, quality = 0.724, support = 2.16, residual support = 2.04:
QB ALA 13 - HD22 ASN 88 12.500% * 37.1109% (0.81 3.25 3.46) = 37.111% kept
HG2 LYS+ 58 - HD22 ASN 88 12.500% * 18.2387% (0.72 1.79 1.03) = 18.239% kept
HG13 ILE 9 - HD22 ASN 88 12.500% * 15.8916% (0.69 1.64 2.05) = 15.892% kept
HB3 LYS+ 58 - HD22 ASN 88 12.500% * 13.4569% (0.89 1.07 1.03) = 13.457% kept
HG2 ARG+ 78 - HD22 ASN 88 12.500% * 10.0853% (0.58 1.23 0.39) = 10.085% kept
QG2 THR 10 - HD22 ASN 88 12.500% * 4.1355% (0.12 2.36 1.63) = 4.136% kept
QB ALA 65 - HD22 ASN 88 12.500% * 0.9165% (0.25 0.26 0.65) = 0.916%
HG3 LYS+ 66 - HD22 ASN 88 12.500% * 0.1645% (0.58 0.02 0.13) = 0.165%
Peak 1896 (1.98, 8.25, 120.77 ppm):
10 chemical-shift based assignments, quality = 0.562, support = 1.83, residual support = 2.15:
HB3 GLU- 36 - HN ASP- 90 10.000% * 65.1856% (0.50 2.57 3.22) = 65.186% kept
HG2 PRO 17 - HN ASP- 90 10.000% * 19.4744% (0.88 0.44 0.24) = 19.474% kept
HG3 PRO 23 - HN ASP- 90 10.000% * 12.5853% (0.50 0.50 0.02) = 12.585% kept
HB2 LYS+ 33 - HN ASP- 90 10.000% * 0.7161% (0.71 0.02 0.02) = 0.716%
HB3 MET 26 - HN ASP- 90 10.000% * 0.5785% (0.57 0.02 0.02) = 0.579%
HB2 GLU- 19 - HN ASP- 90 10.000% * 0.4705% (0.47 0.02 0.02) = 0.471%
QG MET 102 - HN ASP- 90 10.000% * 0.3356% (0.33 0.02 0.02) = 0.336%
HB ILE 9 - HN ASP- 90 10.000% * 0.2487% (0.25 0.02 0.02) = 0.249%
HB2 MET 46 - HN ASP- 90 10.000% * 0.2487% (0.25 0.02 0.02) = 0.249%
HB3 LYS+ 34 - HN ASP- 90 10.000% * 0.1566% (0.16 0.02 0.02) = 0.157%
Peak 1897 (1.85, 8.25, 120.77 ppm):
12 chemical-shift based assignments, quality = 0.686, support = 1.07, residual support = 0.346:
HG3 PRO 17 - HN ASP- 90 8.333% * 40.7743% (0.89 1.23 0.24) = 40.774% kept
HB2 LYS+ 58 - HN ASP- 90 8.333% * 32.6450% (0.71 1.23 0.40) = 32.645% kept
HB2 LYS+ 69 - HN ASP- 90 8.333% * 14.2080% (0.43 0.88 0.80) = 14.208% kept
HB2 LEU 50 - HN ASP- 90 8.333% * 3.1571% (0.54 0.16 0.02) = 3.157% kept
HG LEU 35 - HN ASP- 90 8.333% * 2.9586% (0.14 0.58 0.02) = 2.959% kept
HB2 LEU 35 - HN ASP- 90 8.333% * 2.9586% (0.14 0.58 0.02) = 2.959% kept
HG2 LYS+ 32 - HN ASP- 90 8.333% * 1.3795% (0.43 0.09 0.02) = 1.379% kept
QB LYS+ 32 - HN ASP- 90 8.333% * 0.6654% (0.89 0.02 0.02) = 0.665%
HB VAL 82 - HN ASP- 90 8.333% * 0.6654% (0.89 0.02 0.02) = 0.665%
QB GLU- 60 - HN ASP- 90 8.333% * 0.3501% (0.47 0.02 0.02) = 0.350%
QB GLU- 98 - HN ASP- 90 8.333% * 0.1481% (0.20 0.02 0.02) = 0.148%
HB VAL 39 - HN ASP- 90 8.333% * 0.0900% (0.12 0.02 0.02) = 0.090%
Peak 1898 (2.77, 8.25, 120.77 ppm):
3 chemical-shift based assignments, quality = 0.756, support = 1.51, residual support = 1.63:
QB ASN 88 - HN ASP- 90 33.333% * 51.6191% (0.87 1.57 0.77) = 51.619% kept
HG2 GLU- 36 - HN ASP- 90 33.333% * 38.1367% (0.57 1.75 3.22) = 38.137% kept
HB2 ASP- 6 - HN ASP- 90 33.333% * 10.2442% (0.86 0.32 0.02) = 10.244% kept
Peak 1899 (3.92, 8.25, 120.77 ppm):
6 chemical-shift based assignments, quality = 0.53, support = 1.12, residual support = 1.91:
HA GLU- 36 - HN ASP- 90 16.667% * 59.1309% (0.36 1.73 3.22) = 59.131% kept
HD3 PRO 23 - HN ASP- 90 16.667% * 26.8181% (0.86 0.33 0.02) = 26.818% kept
QA GLY 86 - HN ASP- 90 16.667% * 6.3400% (0.86 0.08 0.02) = 6.340% kept
QA GLY 87 - HN ASP- 90 16.667% * 5.1897% (0.33 0.17 0.02) = 5.190% kept
HA2 GLY 76 - HN ASP- 90 16.667% * 1.5774% (0.84 0.02 0.02) = 1.577% kept
HB3 SER 27 - HN ASP- 90 16.667% * 0.9440% (0.50 0.02 0.02) = 0.944%
Peak 1900 (2.71, 8.24, 122.29 ppm):
3 chemical-shift based assignments, quality = 0.505, support = 2.92, residual support = 25.2:
O HB2 ASP- 93 - HN ASP- 93 33.333% * 99.8459% (0.51 10.0 2.92 25.19) = 99.846% kept
HB3 PHE 51 - HN ASP- 93 33.333% * 0.0955% (0.48 1.0 0.02 0.02) = 0.096%
HB2 ASP- 44 - HN ASP- 93 33.333% * 0.0586% (0.30 1.0 0.02 0.22) = 0.059%
Peak 1901 (2.58, 8.24, 122.29 ppm):
7 chemical-shift based assignments, quality = 0.316, support = 2.87, residual support = 25.1:
O HB3 ASP- 93 - HN ASP- 93 14.286% * 99.4928% (0.32 10.0 2.88 25.19) = 99.493% kept
QG MET 18 - HN ASP- 93 14.286% * 0.1637% (0.52 1.0 0.02 0.02) = 0.164%
HB3 TYR 5 - HN ASP- 93 14.286% * 0.1254% (0.40 1.0 0.02 0.02) = 0.125%
HB3 HIS 80 - HN ASP- 93 14.286% * 0.0863% (0.28 1.0 0.02 0.02) = 0.086%
HB3 ASP- 75 - HN ASP- 93 14.286% * 0.0560% (0.18 1.0 0.02 0.02) = 0.056%
HB3 ASP- 44 - HN ASP- 93 14.286% * 0.0506% (0.16 1.0 0.02 0.22) = 0.051%
HB3 ASP- 6 - HN ASP- 93 14.286% * 0.0253% (0.08 1.0 0.02 0.02) = 0.025%
Peak 1902 (1.29, 8.24, 122.29 ppm):
11 chemical-shift based assignments, quality = 0.4, support = 1.85, residual support = 2.48:
QG LYS+ 92 - HN ASP- 93 9.091% * 92.6644% (0.42 2.00 2.67) = 92.664% kept
QG LYS+ 21 - HN ASP- 93 9.091% * 1.1490% (0.52 0.02 0.14) = 1.149% kept
HB3 LEU 31 - HN ASP- 93 9.091% * 1.1490% (0.52 0.02 0.02) = 1.149% kept
HG12 ILE 48 - HN ASP- 93 9.091% * 0.8859% (0.40 0.02 0.02) = 0.886%
QG LYS+ 99 - HN ASP- 93 9.091% * 0.8859% (0.40 0.02 0.02) = 0.886%
HG13 ILE 79 - HN ASP- 93 9.091% * 0.8859% (0.40 0.02 0.02) = 0.886%
QB ALA 116 - HN ASP- 93 9.091% * 0.7963% (0.36 0.02 0.02) = 0.796%
QG2 THR 10 - HN ASP- 93 9.091% * 0.4990% (0.23 0.02 0.02) = 0.499%
HB3 LYS+ 21 - HN ASP- 93 9.091% * 0.4351% (0.20 0.02 0.14) = 0.435%
HB3 LYS+ 58 - HN ASP- 93 9.091% * 0.3603% (0.16 0.02 0.02) = 0.360%
HG LEU 50 - HN ASP- 93 9.091% * 0.2891% (0.13 0.02 0.02) = 0.289%
Peak 1903 (1.68, 8.24, 122.29 ppm):
4 chemical-shift based assignments, quality = 0.157, support = 0.418, residual support = 0.02:
HB2 LEU 7 - HN ASP- 93 25.000% * 80.9241% (0.13 0.51 0.02) = 80.924% kept
QD LYS+ 99 - HN ASP- 93 25.000% * 7.6909% (0.32 0.02 0.02) = 7.691% kept
QB LYS+ 118 - HN ASP- 93 25.000% * 6.1721% (0.25 0.02 0.02) = 6.172% kept
HG LEU 7 - HN ASP- 93 25.000% * 5.2130% (0.22 0.02 0.02) = 5.213% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1904 (1.96, 8.24, 122.29 ppm):
7 chemical-shift based assignments, quality = 0.396, support = 0.02, residual support = 0.02:
HB2 MET 46 - HN ASP- 93 14.286% * 23.1815% (0.52 0.02 0.02) = 23.182% kept
HG3 PRO 23 - HN ASP- 93 14.286% * 20.1083% (0.45 0.02 0.02) = 20.108% kept
HB3 GLU- 36 - HN ASP- 93 14.286% * 20.1083% (0.45 0.02 0.02) = 20.108% kept
HB2 LYS+ 33 - HN ASP- 93 14.286% * 14.9962% (0.34 0.02 0.02) = 14.996% kept
HB2 LEU 71 - HN ASP- 93 14.286% * 11.2836% (0.25 0.02 0.02) = 11.284% kept
HG2 PRO 17 - HN ASP- 93 14.286% * 5.1610% (0.12 0.02 0.02) = 5.161% kept
HB3 GLU- 19 - HN ASP- 93 14.286% * 5.1610% (0.12 0.02 0.02) = 5.161% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1905 (2.24, 8.56, 123.00 ppm):
7 chemical-shift based assignments, quality = 0.75, support = 2.57, residual support = 8.77:
QG GLU- 94 - HN GLU- 94 14.286% * 97.7564% (0.77 2.63 8.97) = 97.756% kept
HG2 MET 46 - HN GLU- 94 14.286% * 0.8391% (0.87 0.02 0.02) = 0.839%
HG2 GLN 49 - HN GLU- 94 14.286% * 0.4167% (0.43 0.02 0.02) = 0.417%
HB2 GLN 49 - HN GLU- 94 14.286% * 0.3213% (0.33 0.02 0.02) = 0.321%
HB VAL 84 - HN GLU- 94 14.286% * 0.2380% (0.25 0.02 0.02) = 0.238%
HG2 PRO 23 - HN GLU- 94 14.286% * 0.2380% (0.25 0.02 0.02) = 0.238%
HB3 TYR 22 - HN GLU- 94 14.286% * 0.1906% (0.20 0.02 0.02) = 0.191%
Peak 1906 (2.08, 8.56, 123.00 ppm):
6 chemical-shift based assignments, quality = 0.583, support = 1.45, residual support = 2.74:
HB2 GLN 56 - HN GLU- 94 16.667% * 48.3998% (0.50 1.98 3.24) = 48.400% kept
HG3 GLN 56 - HN GLU- 94 16.667% * 36.1933% (0.61 1.22 3.24) = 36.193% kept
HB VAL 43 - HN GLU- 94 16.667% * 13.8733% (0.87 0.33 0.02) = 13.873% kept
HB2 LEU 31 - HN GLU- 94 16.667% * 0.5228% (0.54 0.02 0.02) = 0.523%
HB VAL 38 - HN GLU- 94 16.667% * 0.5228% (0.54 0.02 0.02) = 0.523%
HB2 LEU 28 - HN GLU- 94 16.667% * 0.4880% (0.50 0.02 0.02) = 0.488%
Peak 1907 (2.71, 8.56, 123.00 ppm):
3 chemical-shift based assignments, quality = 0.794, support = 3.59, residual support = 16.2:
HB2 ASP- 93 - HN GLU- 94 33.333% * 81.2704% (0.85 4.11 19.90) = 81.270% kept
HB2 ASP- 44 - HN GLU- 94 33.333% * 16.9396% (0.50 1.46 0.10) = 16.940% kept
HB3 PHE 51 - HN GLU- 94 33.333% * 1.7899% (0.82 0.09 0.02) = 1.790% kept
Peak 1908 (2.59, 8.42, 116.59 ppm):
8 chemical-shift based assignments, quality = 0.767, support = 2.82, residual support = 5.52:
HB3 ASP- 93 - HN SER 95 12.500% * 87.9513% (0.79 3.16 6.27) = 87.951% kept
QG MET 18 - HN SER 95 12.500% * 9.8849% (0.74 0.38 0.02) = 9.885% kept
HB3 TYR 5 - HN SER 95 12.500% * 0.6082% (0.86 0.02 0.02) = 0.608%
HB3 HIS 80 - HN SER 95 12.500% * 0.5183% (0.74 0.02 0.02) = 0.518%
HB3 ASP- 75 - HN SER 95 12.500% * 0.4014% (0.57 0.02 0.02) = 0.401%
HB3 ASP- 6 - HN SER 95 12.500% * 0.2329% (0.33 0.02 0.02) = 0.233%
QE LYS+ 99 - HN SER 95 12.500% * 0.2116% (0.30 0.02 0.02) = 0.212%
QB ASN 29 - HN SER 95 12.500% * 0.1915% (0.27 0.02 0.02) = 0.192%
Peak 1909 (2.58, 8.56, 123.00 ppm):
7 chemical-shift based assignments, quality = 0.522, support = 3.84, residual support = 18.5:
HB3 ASP- 93 - HN GLU- 94 14.286% * 93.1587% (0.54 4.11 19.90) = 93.159% kept
HB3 HIS 80 - HN GLU- 94 14.286% * 4.0482% (0.47 0.21 0.02) = 4.048% kept
HB3 ASP- 44 - HN GLU- 94 14.286% * 1.1066% (0.27 0.10 0.10) = 1.107% kept
QG MET 18 - HN GLU- 94 14.286% * 0.7454% (0.88 0.02 0.02) = 0.745%
HB3 TYR 5 - HN GLU- 94 14.286% * 0.5709% (0.68 0.02 0.02) = 0.571%
HB3 ASP- 75 - HN GLU- 94 14.286% * 0.2548% (0.30 0.02 0.02) = 0.255%
HB3 ASP- 6 - HN GLU- 94 14.286% * 0.1153% (0.14 0.02 0.02) = 0.115%
Peak 1910 (4.51, 8.42, 116.59 ppm):
12 chemical-shift based assignments, quality = 0.851, support = 2.68, residual support = 5.78:
HA ASP- 93 - HN SER 95 8.333% * 70.5945% (0.88 3.32 6.27) = 70.595% kept
HA MET 96 - HN SER 95 8.333% * 26.4818% (0.87 1.25 5.12) = 26.482% kept
HA ALA 13 - HN SER 95 8.333% * 0.5268% (0.24 0.09 0.02) = 0.527%
HA SER 45 - HN SER 95 8.333% * 0.4603% (0.17 0.11 0.02) = 0.460%
HB THR 11 - HN SER 95 8.333% * 0.4029% (0.83 0.02 0.02) = 0.403%
HA THR 14 - HN SER 95 8.333% * 0.3819% (0.79 0.02 0.02) = 0.382%
HA ASP- 90 - HN SER 95 8.333% * 0.3092% (0.64 0.02 0.02) = 0.309%
HA THR 62 - HN SER 95 8.333% * 0.2411% (0.50 0.02 0.02) = 0.241%
HA THR 41 - HN SER 95 8.333% * 0.2411% (0.50 0.02 0.02) = 0.241%
HA PRO 23 - HN SER 95 8.333% * 0.1909% (0.39 0.02 0.02) = 0.191%
HA LYS+ 20 - HN SER 95 8.333% * 0.0948% (0.20 0.02 0.02) = 0.095%
HA PHE 91 - HN SER 95 8.333% * 0.0746% (0.15 0.02 0.02) = 0.075%
Peak 1912 (1.69, 8.38, 124.36 ppm):
7 chemical-shift based assignments, quality = 0.197, support = 0.0817, residual support = 0.0349:
HB VAL 4 - HN GLU- 98 14.286% * 61.3904% (0.22 0.12 0.02) = 61.390% kept
QD LYS+ 109 - HN GLU- 98 14.286% * 11.0069% (0.24 0.02 0.02) = 11.007% kept
QB LYS+ 92 - HN GLU- 98 14.286% * 8.6008% (0.18 0.02 0.02) = 8.601% kept
QB LYS+ 119 - HN GLU- 98 14.286% * 5.8168% (0.12 0.02 0.02) = 5.817% kept
QB LYS+ 120 - HN GLU- 98 14.286% * 5.8168% (0.12 0.02 0.02) = 5.817% kept
HG LEU 37 - HN GLU- 98 14.286% * 4.1402% (0.09 0.02 0.38) = 4.140% kept
HD2 LYS+ 33 - HN GLU- 98 14.286% * 3.2280% (0.07 0.02 0.02) = 3.228% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1913 (3.00, 8.14, 121.54 ppm):
12 chemical-shift based assignments, quality = 0.38, support = 2.79, residual support = 36.9:
O HB2 TYR 100 - HN TYR 100 8.333% * 99.2056% (0.38 10.0 2.81 37.23) = 99.206% kept
HD3 ARG+ 47 - HN TYR 107 8.333% * 0.1130% (0.44 1.0 0.02 0.24) = 0.113%
HD3 ARG+ 47 - HN TYR 100 8.333% * 0.1096% (0.42 1.0 0.02 0.02) = 0.110%
HB2 TYR 100 - HN TYR 107 8.333% * 0.1023% (0.39 1.0 0.02 0.02) = 0.102%
HB2 ASP- 52 - HN TYR 107 8.333% * 0.1023% (0.39 1.0 0.02 0.02) = 0.102%
HB2 ASP- 52 - HN TYR 100 8.333% * 0.0992% (0.38 1.0 0.02 0.02) = 0.099%
HE2 LYS+ 32 - HN TYR 107 8.333% * 0.0692% (0.27 1.0 0.02 0.02) = 0.069%
HE2 LYS+ 32 - HN TYR 100 8.333% * 0.0671% (0.26 1.0 0.02 0.02) = 0.067%
HE2 LYS+ 58 - HN TYR 107 8.333% * 0.0352% (0.14 1.0 0.02 0.02) = 0.035%
HE2 LYS+ 58 - HN TYR 100 8.333% * 0.0341% (0.13 1.0 0.02 0.02) = 0.034%
HB3 PHE 91 - HN TYR 107 8.333% * 0.0317% (0.12 1.0 0.02 0.02) = 0.032%
HB3 PHE 91 - HN TYR 100 8.333% * 0.0308% (0.12 1.0 0.02 0.23) = 0.031%
Peak 1914 (1.66, 8.14, 121.54 ppm):
18 chemical-shift based assignments, quality = 0.353, support = 0.998, residual support = 1.38:
QD LYS+ 99 - HN TYR 100 5.556% * 65.3960% (0.43 1.35 2.08) = 65.396% kept
HB2 LEU 7 - HN TYR 100 5.556% * 18.0408% (0.36 0.45 0.02) = 18.041% kept
HB2 ARG+ 47 - HN TYR 107 5.556% * 6.6186% (0.12 0.48 0.24) = 6.619% kept
HB2 ARG+ 47 - HN TYR 100 5.556% * 1.1605% (0.12 0.09 0.02) = 1.161% kept
QD LYS+ 99 - HN TYR 107 5.556% * 0.9960% (0.44 0.02 0.02) = 0.996%
QB LYS+ 118 - HN TYR 107 5.556% * 0.9894% (0.44 0.02 0.02) = 0.989%
HG LEU 7 - HN TYR 107 5.556% * 0.9633% (0.43 0.02 0.02) = 0.963%
QB LYS+ 118 - HN TYR 100 5.556% * 0.9599% (0.42 0.02 0.02) = 0.960%
HG LEU 7 - HN TYR 100 5.556% * 0.9346% (0.41 0.02 0.02) = 0.935%
HB2 LEU 7 - HN TYR 107 5.556% * 0.8338% (0.37 0.02 0.02) = 0.834%
QD LYS+ 119 - HN TYR 107 5.556% * 0.5651% (0.25 0.02 0.02) = 0.565%
QD LYS+ 119 - HN TYR 100 5.556% * 0.5483% (0.24 0.02 0.02) = 0.548%
QD LYS+ 120 - HN TYR 107 5.556% * 0.4475% (0.20 0.02 0.02) = 0.448%
QD LYS+ 120 - HN TYR 100 5.556% * 0.4342% (0.19 0.02 0.02) = 0.434%
QD LYS+ 92 - HN TYR 107 5.556% * 0.4104% (0.18 0.02 0.02) = 0.410%
QD LYS+ 92 - HN TYR 100 5.556% * 0.3981% (0.18 0.02 0.02) = 0.398%
HG2 LYS+ 34 - HN TYR 107 5.556% * 0.1540% (0.07 0.02 0.02) = 0.154%
HG2 LYS+ 34 - HN TYR 100 5.556% * 0.1494% (0.07 0.02 0.02) = 0.149%
Peak 1915 (3.01, 8.34, 122.86 ppm):
15 chemical-shift based assignments, quality = 0.826, support = 3.82, residual support = 13.9:
HB2 TYR 100 - HN GLU- 101 6.667% * 98.4066% (0.84 3.89 14.14) = 98.407% kept
HD3 ARG+ 47 - HN GLU- 101 6.667% * 0.4064% (0.67 0.02 0.02) = 0.406%
HB2 ASP- 52 - HN GLU- 101 6.667% * 0.3078% (0.51 0.02 0.02) = 0.308%
HE2 LYS+ 58 - HN GLU- 101 6.667% * 0.3078% (0.51 0.02 0.02) = 0.308%
HE2 LYS+ 32 - HN GLU- 101 6.667% * 0.1566% (0.26 0.02 0.02) = 0.157%
HB2 TYR 100 - HN ASP- 112 6.667% * 0.0838% (0.14 0.02 0.02) = 0.084%
HD3 ARG+ 47 - HN ASP- 112 6.667% * 0.0672% (0.11 0.02 0.02) = 0.067%
HB2 ASP- 52 - HN ASP- 112 6.667% * 0.0509% (0.08 0.02 0.02) = 0.051%
HE2 LYS+ 58 - HN ASP- 112 6.667% * 0.0509% (0.08 0.02 0.02) = 0.051%
HB2 TYR 100 - HN LEU 28 6.667% * 0.0409% (0.07 0.02 0.02) = 0.041%
HD3 ARG+ 47 - HN LEU 28 6.667% * 0.0328% (0.05 0.02 0.13) = 0.033%
HE2 LYS+ 32 - HN ASP- 112 6.667% * 0.0259% (0.04 0.02 0.02) = 0.026%
HB2 ASP- 52 - HN LEU 28 6.667% * 0.0248% (0.04 0.02 0.02) = 0.025%
HE2 LYS+ 58 - HN LEU 28 6.667% * 0.0248% (0.04 0.02 0.02) = 0.025%
HE2 LYS+ 32 - HN LEU 28 6.667% * 0.0126% (0.02 0.02 3.12) = 0.013%
Peak 1916 (2.87, 8.34, 122.86 ppm):
6 chemical-shift based assignments, quality = 0.604, support = 3.85, residual support = 14.0:
HB3 TYR 100 - HN GLU- 101 16.667% * 99.0004% (0.61 3.89 14.14) = 99.000% kept
HB2 ASP- 83 - HN GLU- 101 16.667% * 0.7015% (0.84 0.02 0.02) = 0.702%
HB2 ASP- 83 - HN ASP- 112 16.667% * 0.1161% (0.14 0.02 0.02) = 0.116%
HB3 TYR 100 - HN ASP- 112 16.667% * 0.0843% (0.10 0.02 0.02) = 0.084%
HB2 ASP- 83 - HN LEU 28 16.667% * 0.0566% (0.07 0.02 0.02) = 0.057%
HB3 TYR 100 - HN LEU 28 16.667% * 0.0411% (0.05 0.02 0.02) = 0.041%
Peak 1917 (1.89, 8.34, 122.86 ppm):
33 chemical-shift based assignments, quality = 0.818, support = 3.28, residual support = 10.2:
O QB GLU- 101 - HN GLU- 101 3.030% * 99.1997% (0.82 10.0 3.31 10.24) = 99.200% kept
QB GLU- 89 - HN GLU- 101 3.030% * 0.1010% (0.84 1.0 0.02 0.02) = 0.101%
HB VAL 39 - HN GLU- 101 3.030% * 0.0992% (0.82 1.0 0.02 0.02) = 0.099%
HG3 GLU- 3 - HN GLU- 101 3.030% * 0.0934% (0.78 1.0 0.02 0.02) = 0.093%
QB GLU- 98 - HN GLU- 101 3.030% * 0.0908% (0.75 1.0 0.02 0.02) = 0.091%
HB2 LYS+ 69 - HN GLU- 101 3.030% * 0.0614% (0.51 1.0 0.02 0.02) = 0.061%
QB GLU- 60 - HN GLU- 101 3.030% * 0.0573% (0.48 1.0 0.02 0.02) = 0.057%
HB3 LYS+ 33 - HN GLU- 101 3.030% * 0.0454% (0.38 1.0 0.02 0.02) = 0.045%
HB2 LYS+ 58 - HN GLU- 101 3.030% * 0.0312% (0.26 1.0 0.02 0.02) = 0.031%
HB2 LYS+ 66 - HN GLU- 101 3.030% * 0.0252% (0.21 1.0 0.02 0.02) = 0.025%
QB GLU- 94 - HN GLU- 101 3.030% * 0.0177% (0.15 1.0 0.02 0.02) = 0.018%
QB GLU- 89 - HN ASP- 112 3.030% * 0.0167% (0.14 1.0 0.02 0.02) = 0.017%
QB GLU- 101 - HN ASP- 112 3.030% * 0.0164% (0.14 1.0 0.02 0.02) = 0.016%
HB VAL 39 - HN ASP- 112 3.030% * 0.0164% (0.14 1.0 0.02 0.02) = 0.016%
HG3 GLU- 3 - HN ASP- 112 3.030% * 0.0155% (0.13 1.0 0.02 0.02) = 0.015%
QB GLU- 98 - HN ASP- 112 3.030% * 0.0150% (0.12 1.0 0.02 0.02) = 0.015%
HB2 LYS+ 69 - HN ASP- 112 3.030% * 0.0102% (0.08 1.0 0.02 0.02) = 0.010%
QB GLU- 60 - HN ASP- 112 3.030% * 0.0095% (0.08 1.0 0.02 0.02) = 0.009%
QB GLU- 89 - HN LEU 28 3.030% * 0.0082% (0.07 1.0 0.02 0.02) = 0.008%
QB GLU- 101 - HN LEU 28 3.030% * 0.0080% (0.07 1.0 0.02 0.02) = 0.008%
HB VAL 39 - HN LEU 28 3.030% * 0.0080% (0.07 1.0 0.02 0.10) = 0.008%
HG3 GLU- 3 - HN LEU 28 3.030% * 0.0075% (0.06 1.0 0.02 0.02) = 0.008%
HB3 LYS+ 33 - HN ASP- 112 3.030% * 0.0075% (0.06 1.0 0.02 0.02) = 0.008%
QB GLU- 98 - HN LEU 28 3.030% * 0.0073% (0.06 1.0 0.02 0.02) = 0.007%
HB2 LYS+ 58 - HN ASP- 112 3.030% * 0.0052% (0.04 1.0 0.02 0.02) = 0.005%
HB2 LYS+ 69 - HN LEU 28 3.030% * 0.0050% (0.04 1.0 0.02 0.02) = 0.005%
QB GLU- 60 - HN LEU 28 3.030% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005%
HB2 LYS+ 66 - HN ASP- 112 3.030% * 0.0042% (0.03 1.0 0.02 0.02) = 0.004%
HB3 LYS+ 33 - HN LEU 28 3.030% * 0.0037% (0.03 1.0 0.02 0.02) = 0.004%
QB GLU- 94 - HN ASP- 112 3.030% * 0.0029% (0.02 1.0 0.02 0.02) = 0.003%
HB2 LYS+ 58 - HN LEU 28 3.030% * 0.0025% (0.02 1.0 0.02 0.02) = 0.003%
HB2 LYS+ 66 - HN LEU 28 3.030% * 0.0020% (0.02 1.0 0.02 6.13) = 0.002%
QB GLU- 94 - HN LEU 28 3.030% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001%
Peak 1918 (2.17, 8.34, 122.86 ppm):
33 chemical-shift based assignments, quality = 0.668, support = 3.0, residual support = 8.65:
QG GLU- 101 - HN GLU- 101 3.030% * 84.0637% (0.75 3.39 10.24) = 84.064% kept
HB2 MET 26 - HN LEU 28 3.030% * 4.3738% (0.05 2.85 0.64) = 4.374% kept
HB2 GLU- 36 - HN GLU- 101 3.030% * 3.6518% (0.80 0.14 0.02) = 3.652% kept
HB2 GLU- 36 - HN LEU 28 3.030% * 2.0671% (0.06 0.98 0.73) = 2.067% kept
HG3 GLU- 36 - HN GLU- 101 3.030% * 1.5227% (0.13 0.36 0.02) = 1.523% kept
QG GLU- 98 - HN GLU- 101 3.030% * 0.5233% (0.80 0.02 0.02) = 0.523%
HB2 LEU 68 - HN GLU- 101 3.030% * 0.4430% (0.67 0.02 0.02) = 0.443%
HG3 GLU- 19 - HN GLU- 101 3.030% * 0.4430% (0.67 0.02 0.02) = 0.443%
HB ILE 48 - HN GLU- 101 3.030% * 0.4228% (0.64 0.02 0.02) = 0.423%
QG GLU- 89 - HN GLU- 101 3.030% * 0.3800% (0.58 0.02 0.02) = 0.380%
HB2 MET 26 - HN GLU- 101 3.030% * 0.3800% (0.58 0.02 0.02) = 0.380%
HG LEU 68 - HN GLU- 101 3.030% * 0.3800% (0.58 0.02 0.02) = 0.380%
HG2 GLU- 3 - HN GLU- 101 3.030% * 0.3355% (0.51 0.02 0.02) = 0.336%
HB2 GLU- 36 - HN ASP- 112 3.030% * 0.0866% (0.13 0.02 0.02) = 0.087%
QG GLU- 98 - HN ASP- 112 3.030% * 0.0866% (0.13 0.02 0.02) = 0.087%
QG GLU- 101 - HN ASP- 112 3.030% * 0.0821% (0.12 0.02 0.02) = 0.082%
HB2 LEU 68 - HN ASP- 112 3.030% * 0.0733% (0.11 0.02 0.02) = 0.073%
HG3 GLU- 19 - HN ASP- 112 3.030% * 0.0733% (0.11 0.02 0.02) = 0.073%
HB ILE 48 - HN ASP- 112 3.030% * 0.0700% (0.11 0.02 0.02) = 0.070%
HG LEU 68 - HN ASP- 112 3.030% * 0.0629% (0.10 0.02 0.02) = 0.063%
QG GLU- 89 - HN ASP- 112 3.030% * 0.0629% (0.10 0.02 0.02) = 0.063%
HB2 MET 26 - HN ASP- 112 3.030% * 0.0629% (0.10 0.02 0.02) = 0.063%
HG2 GLU- 3 - HN ASP- 112 3.030% * 0.0555% (0.08 0.02 0.02) = 0.056%
QG GLU- 98 - HN LEU 28 3.030% * 0.0422% (0.06 0.02 0.02) = 0.042%
QG GLU- 101 - HN LEU 28 3.030% * 0.0400% (0.06 0.02 0.02) = 0.040%
HB2 LEU 68 - HN LEU 28 3.030% * 0.0358% (0.05 0.02 0.02) = 0.036%
HG3 GLU- 19 - HN LEU 28 3.030% * 0.0358% (0.05 0.02 0.02) = 0.036%
HB ILE 48 - HN LEU 28 3.030% * 0.0341% (0.05 0.02 0.02) = 0.034%
QG GLU- 89 - HN LEU 28 3.030% * 0.0307% (0.05 0.02 0.02) = 0.031%
HG LEU 68 - HN LEU 28 3.030% * 0.0307% (0.05 0.02 0.02) = 0.031%
HG2 GLU- 3 - HN LEU 28 3.030% * 0.0271% (0.04 0.02 0.02) = 0.027%
HG3 GLU- 36 - HN ASP- 112 3.030% * 0.0141% (0.02 0.02 0.02) = 0.014%
HG3 GLU- 36 - HN LEU 28 3.030% * 0.0069% (0.01 0.02 0.73) = 0.007%
Peak 1919 (2.17, 8.31, 121.80 ppm):
10 chemical-shift based assignments, quality = 0.477, support = 1.78, residual support = 2.87:
QG GLU- 101 - HN MET 102 10.000% * 64.2696% (0.43 2.50 4.38) = 64.270% kept
HB2 GLU- 36 - HN MET 102 10.000% * 25.1763% (0.69 0.61 0.21) = 25.176% kept
HB2 MET 26 - HN MET 102 10.000% * 4.6328% (0.27 0.29 0.02) = 4.633% kept
QG GLU- 98 - HN MET 102 10.000% * 2.4323% (0.49 0.08 0.02) = 2.432% kept
QG GLU- 89 - HN MET 102 10.000% * 1.2550% (0.27 0.08 0.02) = 1.255% kept
HB ILE 48 - HN MET 102 10.000% * 0.8302% (0.69 0.02 0.02) = 0.830%
HG3 GLU- 19 - HN MET 102 10.000% * 0.4123% (0.34 0.02 0.02) = 0.412%
HB2 LEU 68 - HN MET 102 10.000% * 0.4123% (0.34 0.02 0.02) = 0.412%
HG LEU 68 - HN MET 102 10.000% * 0.3179% (0.27 0.02 0.02) = 0.318%
HG2 GLU- 3 - HN MET 102 10.000% * 0.2614% (0.22 0.02 0.02) = 0.261%
Peak 1920 (1.89, 8.31, 121.80 ppm):
11 chemical-shift based assignments, quality = 0.628, support = 2.3, residual support = 3.94:
QB GLU- 101 - HN MET 102 9.091% * 89.9248% (0.67 2.55 4.38) = 89.925% kept
HB3 GLN 56 - HN MET 102 9.091% * 2.7071% (0.16 0.33 0.02) = 2.707% kept
QB GLU- 89 - HN MET 102 9.091% * 2.4601% (0.59 0.08 0.02) = 2.460% kept
QB GLU- 98 - HN MET 102 9.091% * 1.8916% (0.43 0.08 0.02) = 1.892% kept
HG3 GLU- 3 - HN MET 102 9.091% * 0.7394% (0.70 0.02 0.02) = 0.739%
HB3 LYS+ 33 - HN MET 102 9.091% * 0.5701% (0.54 0.02 0.02) = 0.570%
HB VAL 39 - HN MET 102 9.091% * 0.5701% (0.54 0.02 0.02) = 0.570%
HB2 LYS+ 66 - HN MET 102 9.091% * 0.3925% (0.37 0.02 0.02) = 0.392%
QB GLU- 94 - HN MET 102 9.091% * 0.3067% (0.29 0.02 0.02) = 0.307%
HB2 LYS+ 69 - HN MET 102 9.091% * 0.2302% (0.22 0.02 0.02) = 0.230%
QB GLU- 60 - HN MET 102 9.091% * 0.2074% (0.20 0.02 0.02) = 0.207%
Peak 1921 (2.02, 8.31, 121.80 ppm):
14 chemical-shift based assignments, quality = 0.403, support = 0.752, residual support = 0.742:
QG MET 102 - HN MET 102 7.143% * 41.0077% (0.29 1.33 1.58) = 41.008% kept
QG MET 96 - HN MET 102 7.143% * 28.0131% (0.49 0.54 0.32) = 28.013% kept
HB VAL 97 - HN MET 102 7.143% * 15.3796% (0.54 0.27 0.02) = 15.380% kept
HB3 MET 26 - HN MET 102 7.143% * 4.3706% (0.14 0.29 0.02) = 4.371% kept
QB LYS+ 99 - HN MET 102 7.143% * 1.4738% (0.69 0.02 0.02) = 1.474% kept
HB ILE 79 - HN MET 102 7.143% * 1.4738% (0.69 0.02 0.02) = 1.474% kept
HB VAL 114 - HN MET 102 7.143% * 1.4223% (0.67 0.02 0.02) = 1.422% kept
HG3 GLU- 60 - HN MET 102 7.143% * 1.3879% (0.65 0.02 0.02) = 1.388% kept
QB MET 18 - HN MET 102 7.143% * 1.3484% (0.63 0.02 0.02) = 1.348% kept
HG3 MET 46 - HN MET 102 7.143% * 1.1490% (0.54 0.02 0.02) = 1.149% kept
HB3 LYS+ 34 - HN MET 102 7.143% * 1.0328% (0.49 0.02 0.02) = 1.033% kept
HB ILE 9 - HN MET 102 7.143% * 0.7910% (0.37 0.02 0.02) = 0.791%
HG3 GLN 49 - HN MET 102 7.143% * 0.7319% (0.34 0.02 0.02) = 0.732%
HB2 GLU- 19 - HN MET 102 7.143% * 0.4180% (0.20 0.02 0.02) = 0.418%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1922 (2.52, 8.31, 121.80 ppm):
4 chemical-shift based assignments, quality = 0.657, support = 0.422, residual support = 0.285:
QB MET 96 - HN MET 102 25.000% * 87.9482% (0.69 0.47 0.32) = 87.948% kept
HB3 ASP- 30 - HN MET 102 25.000% * 8.9898% (0.43 0.08 0.02) = 8.990% kept
HB3 ASP- 63 - HN MET 102 25.000% * 2.0033% (0.37 0.02 0.02) = 2.003% kept
HB2 ASP- 90 - HN MET 102 25.000% * 1.0587% (0.20 0.02 0.02) = 1.059% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1923 (7.31, 8.17, 122.08 ppm):
12 chemical-shift based assignments, quality = 0.165, support = 0.649, residual support = 0.324:
HN VAL 38 - HN MET 96 8.333% * 57.7469% (0.12 0.92 0.51) = 57.747% kept
HN THR 14 - HN TYR 107 8.333% * 23.3740% (0.09 0.48 0.12) = 23.374% kept
HN THR 14 - HN MET 96 8.333% * 7.5102% (0.73 0.02 0.02) = 7.510% kept
HN THR 41 - HN MET 96 8.333% * 3.0534% (0.30 0.02 0.02) = 3.053% kept
HN THR 41 - HN LYS+ 99 8.333% * 2.6961% (0.06 0.09 0.02) = 2.696% kept
HE1 HIS 80 - HN MET 96 8.333% * 2.5111% (0.24 0.02 0.02) = 2.511% kept
HN THR 14 - HN LYS+ 99 8.333% * 1.4843% (0.14 0.02 0.02) = 1.484% kept
HE1 HIS 80 - HN LYS+ 99 8.333% * 0.4963% (0.05 0.02 0.02) = 0.496%
HN THR 41 - HN TYR 107 8.333% * 0.3939% (0.04 0.02 0.02) = 0.394%
HE1 HIS 80 - HN TYR 107 8.333% * 0.3239% (0.03 0.02 0.02) = 0.324%
HN VAL 38 - HN LYS+ 99 8.333% * 0.2481% (0.02 0.02 0.02) = 0.248%
HN VAL 38 - HN TYR 107 8.333% * 0.1619% (0.02 0.02 0.02) = 0.162%
Not enough quality.
Peak unassigned.
Peak 1924 (3.78, 8.18, 110.29 ppm):
2 chemical-shift based assignments, quality = 0.42, support = 2.12, residual support = 8.38:
O HA2 GLY 108 - HN GLY 108 50.000% * 99.8920% (0.42 10.0 2.12 8.39) = 99.892% kept
HA2 GLY 53 - HN GLY 108 50.000% * 0.1080% (0.45 1.0 0.02 0.02) = 0.108%
Peak 1925 (3.87, 8.18, 110.29 ppm):
11 chemical-shift based assignments, quality = 0.827, support = 2.47, residual support = 8.33:
O HA1 GLY 108 - HN GLY 108 9.091% * 99.3197% (0.83 10.0 2.48 8.39) = 99.320% kept
HA VAL 39 - HN GLY 108 9.091% * 0.1027% (0.86 1.0 0.02 0.02) = 0.103%
HB THR 41 - HN GLY 108 9.091% * 0.1009% (0.85 1.0 0.02 0.02) = 0.101%
QB SER 95 - HN GLY 108 9.091% * 0.1009% (0.85 1.0 0.02 0.02) = 0.101%
HB3 SER 67 - HN GLY 108 9.091% * 0.0950% (0.80 1.0 0.02 0.02) = 0.095%
HA LEU 68 - HN GLY 108 9.091% * 0.0860% (0.72 1.0 0.02 0.02) = 0.086%
HB3 SER 45 - HN GLY 108 9.091% * 0.0860% (0.72 1.0 0.02 0.02) = 0.086%
HA LYS+ 33 - HN GLY 108 9.091% * 0.0318% (0.27 1.0 0.02 0.02) = 0.032%
HD2 PRO 17 - HN GLY 108 9.091% * 0.0286% (0.24 1.0 0.02 0.02) = 0.029%
HA VAL 38 - HN GLY 108 9.091% * 0.0257% (0.22 1.0 0.02 0.02) = 0.026%
QB SER 103 - HN GLY 108 9.091% * 0.0229% (0.19 1.0 0.02 0.02) = 0.023%
Peak 1926 (3.07, 8.18, 110.29 ppm):
5 chemical-shift based assignments, quality = 0.593, support = 3.07, residual support = 11.2:
HB2 TYR 107 - HN GLY 108 20.000% * 71.5148% (0.52 4.06 15.56) = 71.515% kept
HB2 ASN 12 - HN GLY 108 20.000% * 19.5238% (0.77 0.75 0.27) = 19.524% kept
HB2 PHE 91 - HN GLY 108 20.000% * 7.8614% (0.86 0.27 0.02) = 7.861% kept
HD2 ARG+ 47 - HN GLY 108 20.000% * 0.5792% (0.86 0.02 0.02) = 0.579%
HE2 LYS+ 34 - HN GLY 108 20.000% * 0.5206% (0.77 0.02 0.02) = 0.521%
Peak 1927 (2.96, 8.18, 110.29 ppm):
8 chemical-shift based assignments, quality = 0.694, support = 3.3, residual support = 12.3:
HB3 TYR 107 - HN GLY 108 12.500% * 78.7705% (0.69 4.03 15.56) = 78.771% kept
HG2 MET 26 - HN GLY 108 12.500% * 16.6848% (0.82 0.72 0.28) = 16.685% kept
HB3 PHE 91 - HN GLY 108 12.500% * 3.0650% (0.45 0.24 0.02) = 3.065% kept
HB2 ASP- 55 - HN GLY 108 12.500% * 0.4840% (0.86 0.02 0.02) = 0.484%
HB2 PHE 51 - HN GLY 108 12.500% * 0.3732% (0.66 0.02 0.02) = 0.373%
HE2 LYS+ 33 - HN GLY 108 12.500% * 0.2569% (0.45 0.02 0.02) = 0.257%
HE3 LYS+ 58 - HN GLY 108 12.500% * 0.2569% (0.45 0.02 0.02) = 0.257%
HE2 LYS+ 32 - HN GLY 108 12.500% * 0.1087% (0.19 0.02 0.02) = 0.109%
Peak 1928 (3.06, 8.16, 121.99 ppm):
10 chemical-shift based assignments, quality = 0.292, support = 2.76, residual support = 58.7:
O HB2 TYR 107 - HN TYR 107 10.000% * 98.6956% (0.30 10.0 2.80 59.48) = 98.696% kept
HE2 LYS+ 34 - HN MET 96 10.000% * 0.5976% (0.33 1.0 0.11 0.02) = 0.598%
HE2 LYS+ 34 - HN TYR 107 10.000% * 0.1098% (0.33 1.0 0.02 0.02) = 0.110%
HB2 TYR 107 - HN MET 96 10.000% * 0.1001% (0.30 1.0 0.02 0.02) = 0.100%
HD2 ARG+ 47 - HN MET 96 10.000% * 0.0932% (0.28 1.0 0.02 0.02) = 0.093%
HD2 ARG+ 47 - HN TYR 107 10.000% * 0.0919% (0.28 1.0 0.02 0.24) = 0.092%
HB2 PHE 91 - HN MET 96 10.000% * 0.0893% (0.27 1.0 0.02 0.02) = 0.089%
HB2 PHE 91 - HN TYR 107 10.000% * 0.0881% (0.26 1.0 0.02 0.02) = 0.088%
HB2 ASN 12 - HN MET 96 10.000% * 0.0677% (0.20 1.0 0.02 0.02) = 0.068%
HB2 ASN 12 - HN TYR 107 10.000% * 0.0667% (0.20 1.0 0.02 0.02) = 0.067%
Peak 1930 (3.87, 8.00, 120.83 ppm):
11 chemical-shift based assignments, quality = 0.46, support = 2.0, residual support = 3.91:
O HA1 GLY 108 - HN LYS+ 109 9.091% * 98.1816% (0.46 10.0 2.04 3.98) = 98.182% kept
HA VAL 39 - HN LYS+ 109 9.091% * 1.2473% (0.48 1.0 0.25 0.31) = 1.247% kept
HB THR 41 - HN LYS+ 109 9.091% * 0.0997% (0.47 1.0 0.02 0.02) = 0.100%
QB SER 95 - HN LYS+ 109 9.091% * 0.0997% (0.47 1.0 0.02 0.02) = 0.100%
HB3 SER 67 - HN LYS+ 109 9.091% * 0.0939% (0.44 1.0 0.02 0.02) = 0.094%
HA LEU 68 - HN LYS+ 109 9.091% * 0.0850% (0.40 1.0 0.02 0.02) = 0.085%
HB3 SER 45 - HN LYS+ 109 9.091% * 0.0850% (0.40 1.0 0.02 0.02) = 0.085%
HA LYS+ 33 - HN LYS+ 109 9.091% * 0.0314% (0.15 1.0 0.02 0.02) = 0.031%
HD2 PRO 17 - HN LYS+ 109 9.091% * 0.0283% (0.13 1.0 0.02 0.02) = 0.028%
HA VAL 38 - HN LYS+ 109 9.091% * 0.0254% (0.12 1.0 0.02 0.02) = 0.025%
QB SER 103 - HN LYS+ 109 9.091% * 0.0226% (0.11 1.0 0.02 0.02) = 0.023%
Peak 1931 (3.78, 8.00, 120.83 ppm):
2 chemical-shift based assignments, quality = 0.233, support = 2.04, residual support = 3.97:
O HA2 GLY 108 - HN LYS+ 109 50.000% * 99.8920% (0.23 10.0 2.05 3.98) = 99.892% kept
HA2 GLY 53 - HN LYS+ 109 50.000% * 0.1080% (0.25 1.0 0.02 0.02) = 0.108%
Peak 1932 (1.71, 8.00, 120.83 ppm):
7 chemical-shift based assignments, quality = 0.464, support = 1.64, residual support = 2.92:
HB VAL 4 - HN LYS+ 109 14.286% * 58.1030% (0.47 1.94 2.66) = 58.103% kept
QD LYS+ 109 - HN LYS+ 109 14.286% * 39.3905% (0.48 1.31 3.48) = 39.391% kept
QB LYS+ 92 - HN LYS+ 109 14.286% * 0.5827% (0.46 0.02 0.02) = 0.583%
QB LYS+ 119 - HN LYS+ 109 14.286% * 0.5238% (0.42 0.02 0.02) = 0.524%
QB LYS+ 120 - HN LYS+ 109 14.286% * 0.5238% (0.42 0.02 0.02) = 0.524%
HG LEU 37 - HN LYS+ 109 14.286% * 0.4615% (0.37 0.02 0.02) = 0.461%
HD2 LYS+ 33 - HN LYS+ 109 14.286% * 0.4148% (0.33 0.02 0.02) = 0.415%
Peak 1933 (1.79, 8.00, 120.83 ppm):
4 chemical-shift based assignments, quality = 0.472, support = 0.493, residual support = 0.445:
QB GLU- 3 - HN LYS+ 109 25.000% * 91.6215% (0.48 0.54 0.48) = 91.621% kept
HB3 LYS+ 66 - HN LYS+ 109 25.000% * 3.0655% (0.43 0.02 0.02) = 3.066% kept
HD2 LYS+ 20 - HN LYS+ 109 25.000% * 2.9650% (0.42 0.02 0.02) = 2.965% kept
HB2 LEU 61 - HN LYS+ 109 25.000% * 2.3480% (0.33 0.02 0.02) = 2.348% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1934 (1.13, 8.23, 115.00 ppm):
9 chemical-shift based assignments, quality = 0.648, support = 0.58, residual support = 0.379:
QG2 THR 14 - HN THR 111 11.111% * 37.2237% (0.80 0.45 0.23) = 37.224% kept
QG2 THR 2 - HN THR 111 11.111% * 34.8811% (0.77 0.43 0.12) = 34.881% kept
QG2 THR 111 - HN THR 111 11.111% * 20.6694% (0.16 1.27 1.21) = 20.669% kept
HB3 LEU 68 - HN THR 111 11.111% * 1.7960% (0.86 0.02 0.02) = 1.796% kept
HG3 ARG+ 78 - HN THR 111 11.111% * 1.7960% (0.86 0.02 0.02) = 1.796% kept
QG2 THR 10 - HN THR 111 11.111% * 1.5881% (0.76 0.02 0.02) = 1.588% kept
HB3 LYS+ 20 - HN THR 111 11.111% * 1.3514% (0.64 0.02 0.02) = 1.351% kept
HG2 ARG+ 74 - HN THR 111 11.111% * 0.3683% (0.18 0.02 0.02) = 0.368%
HG3 LYS+ 20 - HN THR 111 11.111% * 0.3259% (0.16 0.02 0.02) = 0.326%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1935 (2.50, 8.07, 121.86 ppm):
12 chemical-shift based assignments, quality = 0.161, support = 3.78, residual support = 34.8:
O HB3 ASP- 30 - HN ASP- 30 8.333% * 98.8834% (0.16 10.0 3.82 35.20) = 98.883% kept
HB3 ASP- 63 - HN VAL 114 8.333% * 0.2841% (0.47 1.0 0.02 0.02) = 0.284%
HB3 ASP- 30 - HN VAL 114 8.333% * 0.2622% (0.43 1.0 0.02 0.02) = 0.262%
QB ASP- 15 - HN VAL 114 8.333% * 0.1468% (0.24 1.0 0.02 0.02) = 0.147%
HB3 ASP- 63 - HN ASP- 30 8.333% * 0.1071% (0.18 1.0 0.02 0.02) = 0.107%
HB3 ASP- 54 - HN VAL 114 8.333% * 0.0817% (0.13 1.0 0.02 0.02) = 0.082%
QB MET 96 - HN VAL 114 8.333% * 0.0574% (0.09 1.0 0.02 0.02) = 0.057%
QB ASP- 15 - HN ASP- 30 8.333% * 0.0554% (0.09 1.0 0.02 0.02) = 0.055%
HB3 ASP- 90 - HN VAL 114 8.333% * 0.0505% (0.08 1.0 0.02 0.02) = 0.051%
HB3 ASP- 54 - HN ASP- 30 8.333% * 0.0308% (0.05 1.0 0.02 0.02) = 0.031%
QB MET 96 - HN ASP- 30 8.333% * 0.0216% (0.04 1.0 0.02 0.02) = 0.022%
HB3 ASP- 90 - HN ASP- 30 8.333% * 0.0191% (0.03 1.0 0.02 0.02) = 0.019%
Peak 1936 (2.61, 8.07, 121.86 ppm):
20 chemical-shift based assignments, quality = 0.172, support = 3.86, residual support = 20.3:
QB ASN 29 - HN ASP- 30 5.000% * 75.4631% (0.20 4.81 25.34) = 75.463% kept
HE3 LYS+ 32 - HN ASP- 30 5.000% * 9.5046% (0.06 1.96 11.71) = 9.505% kept
HE3 LYS+ 32 - HN VAL 114 5.000% * 7.3006% (0.17 0.57 0.11) = 7.301% kept
HB3 ASP- 70 - HN ASP- 30 5.000% * 1.2730% (0.08 0.22 1.26) = 1.273% kept
QB ASN 29 - HN VAL 114 5.000% * 0.8329% (0.54 0.02 0.02) = 0.833%
QE LYS+ 99 - HN VAL 114 5.000% * 0.8274% (0.53 0.02 0.02) = 0.827%
HB3 ASP- 6 - HN VAL 114 5.000% * 0.8183% (0.53 0.02 0.02) = 0.818%
HB3 ASP- 75 - HN VAL 114 5.000% * 0.6685% (0.43 0.02 0.02) = 0.668%
HB3 HIS 80 - HN VAL 114 5.000% * 0.5063% (0.33 0.02 0.02) = 0.506%
HB3 ASP- 93 - HN VAL 114 5.000% * 0.4392% (0.28 0.02 0.02) = 0.439%
HB3 TYR 5 - HN VAL 114 5.000% * 0.3133% (0.20 0.02 0.02) = 0.313%
HB3 ASP- 70 - HN VAL 114 5.000% * 0.3133% (0.20 0.02 0.02) = 0.313%
QE LYS+ 99 - HN ASP- 30 5.000% * 0.3120% (0.20 0.02 0.02) = 0.312%
HB3 ASP- 6 - HN ASP- 30 5.000% * 0.3086% (0.20 0.02 0.02) = 0.309%
QB MET 102 - HN VAL 114 5.000% * 0.2848% (0.18 0.02 0.02) = 0.285%
HB3 ASP- 75 - HN ASP- 30 5.000% * 0.2521% (0.16 0.02 0.02) = 0.252%
HB3 HIS 80 - HN ASP- 30 5.000% * 0.1909% (0.12 0.02 0.02) = 0.191%
HB3 ASP- 93 - HN ASP- 30 5.000% * 0.1656% (0.11 0.02 0.02) = 0.166%
HB3 TYR 5 - HN ASP- 30 5.000% * 0.1181% (0.08 0.02 0.02) = 0.118%
QB MET 102 - HN ASP- 30 5.000% * 0.1074% (0.07 0.02 0.02) = 0.107%
Peak 1937 (2.03, 8.07, 121.86 ppm):
24 chemical-shift based assignments, quality = 0.507, support = 1.56, residual support = 3.01:
O HB VAL 114 - HN VAL 114 4.167% * 95.8859% (0.53 10.0 1.60 3.08) = 95.886% kept
HB3 LYS+ 34 - HN ASP- 30 4.167% * 1.6209% (0.08 1.0 1.87 3.14) = 1.621% kept
HB3 LYS+ 34 - HN VAL 114 4.167% * 0.6720% (0.20 1.0 0.29 0.02) = 0.672%
HG3 GLN 49 - HN ASP- 30 4.167% * 0.4122% (0.16 1.0 0.22 0.02) = 0.412%
HG3 GLU- 60 - HN ASP- 30 4.167% * 0.2256% (0.13 1.0 0.15 0.02) = 0.226%
QB MET 18 - HN VAL 114 4.167% * 0.1224% (0.54 1.0 0.02 0.02) = 0.122%
HB VAL 97 - HN VAL 114 4.167% * 0.1202% (0.53 1.0 0.02 0.02) = 0.120%
HB ILE 79 - HN VAL 114 4.167% * 0.1160% (0.51 1.0 0.02 0.02) = 0.116%
QB LYS+ 99 - HN VAL 114 4.167% * 0.1160% (0.51 1.0 0.02 0.02) = 0.116%
QG MET 96 - HN VAL 114 4.167% * 0.1160% (0.51 1.0 0.02 0.02) = 0.116%
HG3 GLN 49 - HN VAL 114 4.167% * 0.0982% (0.43 1.0 0.02 0.02) = 0.098%
HG3 GLU- 60 - HN VAL 114 4.167% * 0.0793% (0.35 1.0 0.02 0.02) = 0.079%
HG3 MET 46 - HN VAL 114 4.167% * 0.0550% (0.24 1.0 0.02 0.02) = 0.055%
QB MET 18 - HN ASP- 30 4.167% * 0.0461% (0.20 1.0 0.02 0.02) = 0.046%
HB VAL 114 - HN ASP- 30 4.167% * 0.0453% (0.20 1.0 0.02 0.02) = 0.045%
HB VAL 97 - HN ASP- 30 4.167% * 0.0453% (0.20 1.0 0.02 0.02) = 0.045%
QB LYS+ 99 - HN ASP- 30 4.167% * 0.0437% (0.19 1.0 0.02 0.02) = 0.044%
HB ILE 79 - HN ASP- 30 4.167% * 0.0437% (0.19 1.0 0.02 0.02) = 0.044%
QG MET 96 - HN ASP- 30 4.167% * 0.0437% (0.19 1.0 0.02 0.02) = 0.044%
HB ILE 9 - HN VAL 114 4.167% * 0.0306% (0.13 1.0 0.02 0.02) = 0.031%
QG MET 102 - HN VAL 114 4.167% * 0.0215% (0.09 1.0 0.02 0.02) = 0.021%
HG3 MET 46 - HN ASP- 30 4.167% * 0.0207% (0.09 1.0 0.02 0.02) = 0.021%
HB ILE 9 - HN ASP- 30 4.167% * 0.0115% (0.05 1.0 0.02 0.02) = 0.012%
QG MET 102 - HN ASP- 30 4.167% * 0.0081% (0.04 1.0 0.02 0.02) = 0.008%
Peak 1938 (6.70, 9.78, 127.15 ppm):
2 chemical-shift based assignments, quality = 0.536, support = 4.94, residual support = 76.8:
QD PHE 51 - HN PHE 51 50.000% * 60.8787% (0.43 6.48 122.48) = 60.879% kept
QD TYR 5 - HN PHE 51 50.000% * 39.1213% (0.70 2.53 5.74) = 39.121% kept
Peak 1939 (8.80, 9.78, 127.15 ppm):
1 chemical-shift based assignment, quality = 0.735, support = 5.57, residual support = 26.8:
T HN ARG+ 78 - HN PHE 51 100.000% *100.0000% (0.73 10.00 5.57 26.76) = 100.000% kept
Peak 1940 (8.36, 9.78, 127.15 ppm):
10 chemical-shift based assignments, quality = 0.511, support = 3.14, residual support = 22.8:
HN LEU 50 - HN PHE 51 10.000% * 33.4875% (0.24 6.76 66.45) = 33.488% kept
HN THR 11 - HN PHE 51 10.000% * 25.5381% (0.83 1.51 0.71) = 25.538% kept
HN VAL 4 - HN PHE 51 10.000% * 16.2736% (0.43 1.88 2.24) = 16.274% kept
HN ASP- 104 - HN PHE 51 10.000% * 12.2893% (0.73 0.83 0.02) = 12.289% kept
HN GLU- 3 - HN PHE 51 10.000% * 8.9289% (0.50 0.89 0.02) = 8.929% kept
HN ASP- 83 - HN PHE 51 10.000% * 1.9880% (0.30 0.33 0.02) = 1.988% kept
HN ASP- 105 - HN PHE 51 10.000% * 1.0065% (0.60 0.08 0.02) = 1.006% kept
HN ASN 88 - HN PHE 51 10.000% * 0.2448% (0.60 0.02 0.02) = 0.245%
HN ASP- 112 - HN PHE 51 10.000% * 0.1216% (0.30 0.02 0.02) = 0.122%
HN GLU- 101 - HN PHE 51 10.000% * 0.1216% (0.30 0.02 0.02) = 0.122%
Peak 1941 (6.98, 9.78, 127.15 ppm):
1 chemical-shift based assignment, quality = 0.705, support = 1.52, residual support = 14.4:
HD2 HIS 80 - HN PHE 51 100.000% *100.0000% (0.70 1.52 14.40) = 100.000% kept
Peak 1942 (5.23, 9.78, 127.15 ppm):
3 chemical-shift based assignments, quality = 0.874, support = 6.5, residual support = 65.5:
O HA LEU 50 - HN PHE 51 33.333% * 98.5410% (0.88 10.0 6.59 66.45) = 98.541% kept
HA ALA 81 - HN PHE 51 33.333% * 1.4220% (0.60 1.0 0.42 0.27) = 1.422% kept
HA TYR 22 - HN PHE 51 33.333% * 0.0371% (0.33 1.0 0.02 0.75) = 0.037%
Peak 1944 (5.13, 9.78, 127.15 ppm):
4 chemical-shift based assignments, quality = 0.721, support = 5.63, residual support = 113.4:
O HA PHE 51 - HN PHE 51 25.000% * 92.4410% (0.73 10.0 5.99 122.48) = 92.441% kept
HA THR 11 - HN PHE 51 25.000% * 5.0262% (0.70 1.0 1.13 0.71) = 5.026% kept
HA LEU 7 - HN PHE 51 25.000% * 2.4790% (0.24 1.0 1.61 4.06) = 2.479% kept
HA MET 46 - HN PHE 51 25.000% * 0.0539% (0.43 1.0 0.02 0.02) = 0.054%
Peak 1945 (4.85, 9.78, 127.15 ppm):
5 chemical-shift based assignments, quality = 0.771, support = 1.58, residual support = 9.06:
HA ILE 79 - HN PHE 51 20.000% * 59.2760% (0.88 2.04 10.28) = 59.276% kept
HA THR 10 - HN PHE 51 20.000% * 26.5942% (0.70 1.14 11.15) = 26.594% kept
HA ASP- 83 - HN PHE 51 20.000% * 7.5492% (0.60 0.38 0.02) = 7.549% kept
HA ASN 12 - HN PHE 51 20.000% * 6.0190% (0.30 0.61 0.02) = 6.019% kept
HA ASP- 54 - HN PHE 51 20.000% * 0.5616% (0.85 0.02 0.02) = 0.562%
Peak 1946 (3.41, 9.78, 127.15 ppm):
1 chemical-shift based assignment, quality = 0.33, support = 5.09, residual support = 112.0:
HA LEU 57 - HN PHE 51 100.000% *100.0000% (0.33 5.09 111.98) = 100.000% kept
Peak 1947 (3.32, 9.78, 127.15 ppm):
4 chemical-shift based assignments, quality = 0.753, support = 2.29, residual support = 9.99:
QB TYR 77 - HN PHE 51 25.000% * 39.7881% (0.86 2.76 11.40) = 39.788% kept
HB2 HIS 80 - HN PHE 51 25.000% * 26.3640% (0.64 2.47 14.40) = 26.364% kept
HD2 ARG+ 74 - HN PHE 51 25.000% * 22.2187% (0.88 1.51 4.88) = 22.219% kept
HA ARG+ 74 - HN PHE 51 25.000% * 11.6293% (0.39 1.76 4.88) = 11.629% kept
Peak 1948 (2.94, 9.78, 127.15 ppm):
11 chemical-shift based assignments, quality = 0.864, support = 5.54, residual support = 109.7:
O HB2 PHE 51 - HN PHE 51 9.091% * 87.7790% (0.88 10.0 6.17 122.48) = 87.779% kept
HG2 MET 26 - HN PHE 51 9.091% * 4.9657% (0.79 1.0 1.26 0.02) = 4.966% kept
HE3 LYS+ 58 - HN PHE 51 9.091% * 4.8509% (0.83 1.0 1.17 43.03) = 4.851% kept
HB2 ASP- 55 - HN PHE 51 9.091% * 1.9242% (0.70 1.0 0.55 2.91) = 1.924% kept
HB3 PHE 91 - HN PHE 51 9.091% * 0.2416% (0.14 1.0 0.36 0.02) = 0.242%
HB3 TYR 107 - HN PHE 51 9.091% * 0.0872% (0.87 1.0 0.02 0.02) = 0.087%
HE2 LYS+ 33 - HN PHE 51 9.091% * 0.0832% (0.83 1.0 0.02 0.02) = 0.083%
HB3 PHE 16 - HN PHE 51 9.091% * 0.0219% (0.22 1.0 0.02 0.02) = 0.022%
HB2 ASP- 70 - HN PHE 51 9.091% * 0.0154% (0.15 1.0 0.02 0.67) = 0.015%
HB2 ASP- 30 - HN PHE 51 9.091% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015%
HB2 ASP- 63 - HN PHE 51 9.091% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015%
Peak 1949 (2.71, 9.78, 127.15 ppm):
4 chemical-shift based assignments, quality = 0.863, support = 6.26, residual support = 120.9:
O HB3 PHE 51 - HN PHE 51 25.000% * 98.6320% (0.87 10.0 6.33 122.48) = 98.632% kept
HB2 TYR 5 - HN PHE 51 25.000% * 1.2680% (0.22 1.0 1.02 5.74) = 1.268% kept
HB2 ASP- 93 - HN PHE 51 25.000% * 0.0723% (0.64 1.0 0.02 0.02) = 0.072%
HB2 ASP- 44 - HN PHE 51 25.000% * 0.0277% (0.24 1.0 0.02 0.02) = 0.028%
Peak 1950 (1.77, 9.78, 127.15 ppm):
9 chemical-shift based assignments, quality = 0.51, support = 1.74, residual support = 12.5:
QB ARG+ 78 - HN PHE 51 11.111% * 41.7126% (0.36 2.87 26.76) = 41.713% kept
HB3 LYS+ 66 - HN PHE 51 11.111% * 36.0575% (0.79 1.14 3.67) = 36.058% kept
HB3 LEU 71 - HN PHE 51 11.111% * 8.2610% (0.20 1.05 0.17) = 8.261% kept
QD1 LEU 71 - HN PHE 51 11.111% * 7.7639% (0.43 0.45 0.17) = 7.764% kept
QB GLU- 3 - HN PHE 51 11.111% * 4.3879% (0.57 0.19 0.02) = 4.388% kept
HB2 LEU 61 - HN PHE 51 11.111% * 0.7063% (0.88 0.02 0.10) = 0.706%
HD2 LYS+ 20 - HN PHE 51 11.111% * 0.6534% (0.81 0.02 0.02) = 0.653%
QB LYS+ 109 - HN PHE 51 11.111% * 0.3173% (0.39 0.02 0.02) = 0.317%
HD2 LYS+ 34 - HN PHE 51 11.111% * 0.1401% (0.17 0.02 0.02) = 0.140%
Peak 1951 (1.58, 9.78, 127.15 ppm):
10 chemical-shift based assignments, quality = 0.711, support = 3.03, residual support = 44.3:
HB2 LEU 57 - HN PHE 51 10.000% * 22.7301% (0.88 2.61 111.98) = 22.730% kept
HB3 LYS+ 58 - HN PHE 51 10.000% * 22.0701% (0.37 6.03 43.03) = 22.070% kept
QD LYS+ 58 - HN PHE 51 10.000% * 19.5918% (0.83 2.38 43.03) = 19.592% kept
HB3 GLN 49 - HN PHE 51 10.000% * 15.4128% (0.67 2.31 3.89) = 15.413% kept
HG2 ARG+ 47 - HN PHE 51 10.000% * 14.9647% (0.85 1.78 1.56) = 14.965% kept
QD LYS+ 66 - HN PHE 51 10.000% * 3.1781% (0.64 0.50 3.67) = 3.178% kept
QB ARG+ 115 - HN PHE 51 10.000% * 1.7861% (0.87 0.21 0.02) = 1.786% kept
HG3 LYS+ 34 - HN PHE 51 10.000% * 0.1396% (0.70 0.02 0.02) = 0.140%
HB3 LEU 37 - HN PHE 51 10.000% * 0.0782% (0.39 0.02 0.02) = 0.078%
QD LYS+ 69 - HN PHE 51 10.000% * 0.0485% (0.24 0.02 0.70) = 0.048%
Peak 1952 (1.38, 9.78, 127.15 ppm):
8 chemical-shift based assignments, quality = 0.621, support = 4.27, residual support = 25.7:
HB3 LYS+ 58 - HN PHE 51 12.500% * 55.2127% (0.71 6.03 43.03) = 55.213% kept
QG2 THR 10 - HN PHE 51 12.500% * 11.6358% (0.20 4.54 11.15) = 11.636% kept
HB2 ARG+ 74 - HN PHE 51 12.500% * 11.3666% (0.43 2.05 4.88) = 11.367% kept
QG LYS+ 119 - HN PHE 51 12.500% * 9.8439% (0.79 0.96 0.11) = 9.844% kept
HG LEU 28 - HN PHE 51 12.500% * 8.4797% (0.81 0.80 0.11) = 8.480% kept
HB3 LEU 7 - HN PHE 51 12.500% * 2.3125% (0.43 0.42 4.06) = 2.312% kept
HG3 ARG+ 47 - HN PHE 51 12.500% * 1.0853% (0.24 0.34 1.56) = 1.085% kept
QG LYS+ 109 - HN PHE 51 12.500% * 0.0635% (0.24 0.02 0.02) = 0.063%
Peak 1953 (1.26, 9.78, 127.15 ppm):
9 chemical-shift based assignments, quality = 0.637, support = 6.04, residual support = 44.8:
HG LEU 50 - HN PHE 51 11.111% * 56.5027% (0.83 7.47 66.45) = 56.503% kept
QG2 THR 10 - HN PHE 51 11.111% * 18.6048% (0.45 4.54 11.15) = 18.605% kept
HG13 ILE 79 - HN PHE 51 11.111% * 11.9282% (0.39 3.33 10.28) = 11.928% kept
HB3 LYS+ 58 - HN PHE 51 11.111% * 9.2407% (0.17 6.03 43.03) = 9.241% kept
HB3 LEU 61 - HN PHE 51 11.111% * 3.3802% (0.60 0.62 0.10) = 3.380% kept
HG LEU 31 - HN PHE 51 11.111% * 0.1598% (0.88 0.02 0.02) = 0.160%
QB ALA 116 - HN PHE 51 11.111% * 0.0841% (0.46 0.02 0.02) = 0.084%
QG LYS+ 99 - HN PHE 51 11.111% * 0.0717% (0.39 0.02 0.02) = 0.072%
HB3 LEU 31 - HN PHE 51 11.111% * 0.0280% (0.15 0.02 0.02) = 0.028%
Peak 1954 (1.06, 9.78, 127.15 ppm):
4 chemical-shift based assignments, quality = 0.863, support = 5.6, residual support = 42.9:
HB3 LEU 50 - HN PHE 51 25.000% * 57.9533% (0.88 6.57 66.45) = 57.953% kept
QG2 THR 10 - HN PHE 51 25.000% * 39.3234% (0.86 4.54 11.15) = 39.323% kept
QB ALA 81 - HN PHE 51 25.000% * 2.5468% (0.60 0.42 0.27) = 2.547% kept
QD2 LEU 71 - HN PHE 51 25.000% * 0.1765% (0.88 0.02 0.17) = 0.176%
Peak 1955 (0.87, 9.78, 127.15 ppm):
11 chemical-shift based assignments, quality = 0.718, support = 5.26, residual support = 39.7:
QD1 LEU 50 - HN PHE 51 9.091% * 53.8913% (0.76 6.87 66.45) = 53.891% kept
QG2 THR 10 - HN PHE 51 9.091% * 32.5118% (0.70 4.54 11.15) = 32.512% kept
QD1 LEU 7 - HN PHE 51 9.091% * 6.9664% (0.87 0.78 4.06) = 6.966% kept
QD1 LEU 68 - HN PHE 51 9.091% * 2.0583% (0.43 0.47 0.02) = 2.058% kept
QG2 ILE 9 - HN PHE 51 9.091% * 1.4982% (0.15 0.95 0.02) = 1.498% kept
QD2 LEU 37 - HN PHE 51 9.091% * 1.2311% (0.50 0.24 0.02) = 1.231% kept
QD1 ILE 9 - HN PHE 51 9.091% * 1.1324% (0.22 0.50 0.02) = 1.132% kept
QG1 VAL 114 - HN PHE 51 9.091% * 0.5587% (0.70 0.08 0.02) = 0.559%
QG2 VAL 38 - HN PHE 51 9.091% * 0.0881% (0.43 0.02 0.02) = 0.088%
QG1 VAL 84 - HN PHE 51 9.091% * 0.0358% (0.17 0.02 0.02) = 0.036%
QG2 VAL 39 - HN PHE 51 9.091% * 0.0279% (0.14 0.02 0.02) = 0.028%
Peak 1956 (0.72, 9.78, 127.15 ppm):
8 chemical-shift based assignments, quality = 0.527, support = 3.37, residual support = 27.2:
QD1 ILE 79 - HN PHE 51 12.500% * 28.1197% (0.60 4.64 10.28) = 28.120% kept
QD1 LEU 57 - HN PHE 51 12.500% * 19.5377% (0.60 3.23 111.98) = 19.538% kept
QG2 THR 10 - HN PHE 51 12.500% * 14.8435% (0.33 4.54 11.15) = 14.843% kept
QG2 VAL 73 - HN PHE 51 12.500% * 14.3274% (0.57 2.51 2.41) = 14.327% kept
QG2 VAL 4 - HN PHE 51 12.500% * 11.1788% (0.60 1.85 2.24) = 11.179% kept
QG2 ILE 48 - HN PHE 51 12.500% * 7.4885% (0.36 2.07 2.25) = 7.488% kept
QG1 VAL 82 - HN PHE 51 12.500% * 2.2848% (0.22 1.04 0.02) = 2.285% kept
QD2 LEU 35 - HN PHE 51 12.500% * 2.2198% (0.43 0.52 0.02) = 2.220% kept
Peaks:
selected : 1739
with diagonal assignment : 127
without assignment possibility : 55
with one assignment possibility : 127
with multiple assignment possibilities : 1430
with given assignment possibilities : 0
with unique volume contribution : 244
with multiple volume contributions : 1313
eliminated by violation filter : 0
Peaks:
selected : 1739
without assignment : 166
with assignment : 1573
with unique assignment : 325
with multiple assignment : 1248
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 : 1573
Atoms with eliminated volume contribution > 2.5:
HN THR 2 4.1
HN THR 14 2.6
HN PHE 16 2.5
HN SER 27 3.0
HN ASP- 30 2.9
HN LEU 31 2.9
HA GLN 49 13.8
HA LEU 50 4.0
HN GLY 53 3.3
HN GLN 56 3.0
HN GLY 72 4.0
HN GLU- 89 2.5
HN LYS+ 92 5.1
HN VAL 97 3.3
HN TYR 107 3.6
HN SER 113 3.0
HN TRP 117 3.6
HN LYS+ 118 3.4
Peak 2 (3.59, 3.59, 54.81 ppm):
1 diagonal assignment:
* HA ALA 24 - HA ALA 24 (0.59) kept
Peak 3 (0.62, 3.59, 54.81 ppm):
5 chemical-shift based assignments, quality = 0.463, support = 2.88, residual support = 14.4:
O T QB ALA 24 - HA ALA 24 20.000% * 63.0547% (0.59 10.0 10.00 3.35 18.89) = 63.055% kept
T QD1 LEU 35 - HA ALA 24 20.000% * 15.6017% (0.18 1.0 10.00 1.60 1.91) = 15.602% kept
T QG2 THR 10 - HA ALA 24 20.000% * 10.4265% (0.10 1.0 10.00 1.90 3.78) = 10.427% kept
QG1 VAL 4 - HA ALA 24 20.000% * 9.1429% (0.52 1.0 1.00 3.34 20.09) = 9.143% kept
T QD1 ILE 48 - HA ALA 24 20.000% * 1.7742% (0.09 1.0 10.00 0.36 0.02) = 1.774% kept
Peak 4 (0.62, 0.62, 60.31 ppm):
1 diagonal assignment:
* QB ALA 24 - QB ALA 24 (1.00) kept
Peak 6 (3.59, 0.62, 60.31 ppm):
4 chemical-shift based assignments, quality = 0.94, support = 3.37, residual support = 18.8:
O T HA ALA 24 - QB ALA 24 25.000% * 92.9476% (0.99 10.0 10.00 3.35 18.89) = 92.948% kept
HA2 GLY 25 - QB ALA 24 25.000% * 6.0786% (0.31 1.0 1.00 4.20 19.84) = 6.079% kept
T HA LYS+ 32 - QB ALA 24 25.000% * 0.5309% (0.57 1.0 10.00 0.02 0.02) = 0.531%
HD3 PRO 17 - QB ALA 24 25.000% * 0.4429% (0.97 1.0 1.00 0.10 0.02) = 0.443%
Peak 7 (4.48, 4.48, 52.55 ppm):
1 diagonal assignment:
* HA ALA 13 - HA ALA 13 (0.86) kept
Peak 8 (1.42, 4.48, 52.55 ppm):
9 chemical-shift based assignments, quality = 0.766, support = 2.82, residual support = 17.3:
O T QB ALA 13 - HA ALA 13 11.111% * 92.7349% (0.79 10.0 10.00 2.95 18.55) = 92.735% kept
QG2 THR 10 - HA ALA 13 11.111% * 2.2778% (0.13 1.0 1.00 2.91 5.38) = 2.278% kept
HB3 LYS+ 58 - HA ALA 13 11.111% * 1.7921% (0.83 1.0 1.00 0.37 0.02) = 1.792% kept
HG2 LYS+ 58 - HA ALA 13 11.111% * 1.6369% (0.84 1.0 1.00 0.33 0.02) = 1.637% kept
HG3 LYS+ 66 - HA ALA 13 11.111% * 0.9983% (0.86 1.0 1.00 0.20 0.02) = 0.998%
QB ALA 65 - HA ALA 13 11.111% * 0.4842% (0.66 1.0 1.00 0.13 0.02) = 0.484%
HB2 ARG+ 74 - HA ALA 13 11.111% * 0.0279% (0.24 1.0 1.00 0.02 0.02) = 0.028%
HG13 ILE 9 - HA ALA 13 11.111% * 0.0279% (0.24 1.0 1.00 0.02 0.02) = 0.028%
HG2 ARG+ 78 - HA ALA 13 11.111% * 0.0199% (0.17 1.0 1.00 0.02 0.02) = 0.020%
Peak 9 (1.42, 1.42, 62.25 ppm):
1 diagonal assignment:
* QB ALA 13 - QB ALA 13 (0.93) kept
Peak 10 (4.48, 1.42, 62.25 ppm):
9 chemical-shift based assignments, quality = 0.922, support = 2.96, residual support = 19.8:
O T HA ALA 13 - QB ALA 13 11.111% * 89.9383% (0.96 10.0 10.00 2.95 18.55) = 89.938% kept
HA THR 14 - QB ALA 13 11.111% * 8.8045% (0.55 1.0 1.00 3.45 35.14) = 8.804% kept
HA ASP- 90 - QB ALA 13 11.111% * 1.0189% (0.74 1.0 1.00 0.30 0.02) = 1.019% kept
HA THR 62 - QB ALA 13 11.111% * 0.0808% (0.87 1.0 1.00 0.02 0.02) = 0.081%
HA ASP- 44 - QB ALA 13 11.111% * 0.0689% (0.74 1.0 1.00 0.02 0.02) = 0.069%
HA MET 96 - QB ALA 13 11.111% * 0.0338% (0.36 1.0 1.00 0.02 0.02) = 0.034%
HA ASP- 93 - QB ALA 13 11.111% * 0.0251% (0.27 1.0 1.00 0.02 0.02) = 0.025%
HB THR 11 - QB ALA 13 11.111% * 0.0158% (0.17 1.0 1.00 0.02 5.43) = 0.016%
HA MET 102 - QB ALA 13 11.111% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.014%
Peak 11 (4.35, 4.35, 52.55 ppm):
1 diagonal assignment:
* HA ALA 65 - HA ALA 65 (0.89) kept
Peak 12 (1.40, 4.35, 52.55 ppm):
8 chemical-shift based assignments, quality = 0.734, support = 2.61, residual support = 17.6:
O T QB ALA 65 - HA ALA 65 12.500% * 54.0550% (0.85 10.0 10.00 2.40 14.07) = 54.055% kept
T HG3 LYS+ 66 - HA ALA 65 12.500% * 34.6590% (0.54 1.0 10.00 3.65 28.87) = 34.659% kept
T HB3 LYS+ 58 - HA ALA 65 12.500% * 10.9248% (0.82 1.0 10.00 0.42 0.02) = 10.925% kept
T HG2 LYS+ 58 - HA ALA 65 12.500% * 0.2562% (0.40 1.0 10.00 0.02 0.02) = 0.256%
HB2 ARG+ 74 - HA ALA 65 12.500% * 0.0496% (0.77 1.0 1.00 0.02 0.02) = 0.050%
QG LYS+ 119 - HA ALA 65 12.500% * 0.0256% (0.40 1.0 1.00 0.02 0.02) = 0.026%
QB ALA 13 - HA ALA 65 12.500% * 0.0195% (0.30 1.0 1.00 0.02 0.02) = 0.019%
QG2 THR 10 - HA ALA 65 12.500% * 0.0103% (0.16 1.0 1.00 0.02 0.93) = 0.010%
Peak 13 (5.24, 5.24, 50.28 ppm):
1 diagonal assignment:
* HA ALA 81 - HA ALA 81 (0.78) kept
Peak 14 (1.06, 5.24, 50.28 ppm):
4 chemical-shift based assignments, quality = 0.692, support = 2.39, residual support = 10.6:
O T QB ALA 81 - HA ALA 81 25.000% * 59.3501% (0.65 10.0 10.00 3.04 12.92) = 59.350% kept
T HB3 LEU 50 - HA ALA 81 25.000% * 30.0955% (0.74 1.0 10.00 0.90 1.74) = 30.095% kept
QG2 THR 10 - HA ALA 81 25.000% * 10.4871% (0.77 1.0 1.00 3.02 22.57) = 10.487% kept
QD2 LEU 71 - HA ALA 81 25.000% * 0.0672% (0.74 1.0 1.00 0.02 0.02) = 0.067%
Peak 15 (1.27, 4.25, 52.55 ppm):
11 chemical-shift based assignments, quality = 0.156, support = 0.994, residual support = 3.92:
O T QB ALA 116 - HA ALA 116 9.091% * 99.4110% (0.16 10.0 10.00 1.00 3.95) = 99.411% kept
HG LEU 50 - HA ALA 116 9.091% * 0.0994% (0.16 1.0 1.00 0.02 0.02) = 0.099%
QG LYS+ 99 - HA ALA 116 9.091% * 0.0934% (0.15 1.0 1.00 0.02 0.02) = 0.093%
HG13 ILE 79 - HA ALA 116 9.091% * 0.0934% (0.15 1.0 1.00 0.02 0.02) = 0.093%
HG LEU 31 - HA ALA 116 9.091% * 0.0823% (0.13 1.0 1.00 0.02 0.02) = 0.082%
HB3 LEU 31 - HA ALA 116 9.091% * 0.0567% (0.09 1.0 1.00 0.02 0.02) = 0.057%
QG2 THR 10 - HA ALA 116 9.091% * 0.0519% (0.08 1.0 1.00 0.02 0.02) = 0.052%
QG LYS+ 21 - HA ALA 116 9.091% * 0.0404% (0.06 1.0 1.00 0.02 0.02) = 0.040%
HB3 LEU 61 - HA ALA 116 9.091% * 0.0299% (0.05 1.0 1.00 0.02 0.02) = 0.030%
HB3 LYS+ 58 - HA ALA 116 9.091% * 0.0249% (0.04 1.0 1.00 0.02 0.02) = 0.025%
QG LYS+ 92 - HA ALA 116 9.091% * 0.0166% (0.03 1.0 1.00 0.02 0.02) = 0.017%
Not enough quality.
Peak unassigned.
Peak 17 (4.25, 4.25, 52.55 ppm):
1 diagonal assignment:
* HA ALA 116 - HA ALA 116 (0.03) kept
Peak 18 (1.27, 1.27, 60.63 ppm):
1 diagonal assignment:
* QB ALA 116 - QB ALA 116 (0.85) kept
Peak 19 (4.22, 1.27, 60.63 ppm):
11 chemical-shift based assignments, quality = 0.918, support = 0.994, residual support = 3.92:
O T HA ALA 116 - QB ALA 116 9.091% * 99.4070% (0.92 10.0 10.00 1.00 3.95) = 99.407% kept
HA GLU- 3 - QB ALA 116 9.091% * 0.0974% (0.90 1.0 1.00 0.02 0.02) = 0.097%
HB THR 85 - QB ALA 116 9.091% * 0.0959% (0.89 1.0 1.00 0.02 0.02) = 0.096%
HA GLU- 101 - QB ALA 116 9.091% * 0.0760% (0.71 1.0 1.00 0.02 0.02) = 0.076%
HA LYS+ 92 - QB ALA 116 9.091% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.068%
HA LYS+ 99 - QB ALA 116 9.091% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.068%
HB THR 2 - QB ALA 116 9.091% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.068%
HA MET 26 - QB ALA 116 9.091% * 0.0409% (0.38 1.0 1.00 0.02 0.02) = 0.041%
HA GLU- 94 - QB ALA 116 9.091% * 0.0409% (0.38 1.0 1.00 0.02 0.02) = 0.041%
HA THR 2 - QB ALA 116 9.091% * 0.0197% (0.18 1.0 1.00 0.02 0.02) = 0.020%
HA1 GLY 76 - QB ALA 116 9.091% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.017%
Peak 20 (1.07, 1.07, 63.55 ppm):
1 diagonal assignment:
* QB ALA 81 - QB ALA 81 (1.00) kept
Peak 21 (5.24, 1.07, 63.55 ppm):
3 chemical-shift based assignments, quality = 0.921, support = 2.47, residual support = 9.86:
O T HA ALA 81 - QB ALA 81 33.333% * 72.6441% (0.98 10.0 10.00 3.04 12.92) = 72.644% kept
T HA LEU 50 - QB ALA 81 33.333% * 27.2993% (0.76 1.0 10.00 0.96 1.74) = 27.299% kept
HA TYR 22 - QB ALA 81 33.333% * 0.0566% (0.76 1.0 1.00 0.02 1.97) = 0.057%
Peak 22 (1.40, 1.40, 60.96 ppm):
1 diagonal assignment:
* QB ALA 65 - QB ALA 65 (0.64) kept
Peak 23 (4.34, 1.40, 60.96 ppm):
9 chemical-shift based assignments, quality = 0.704, support = 2.35, residual support = 15.3:
O T HA ALA 65 - QB ALA 65 11.111% * 63.3440% (0.72 10.0 10.00 2.40 14.07) = 63.344% kept
HA LYS+ 66 - QB ALA 65 11.111% * 12.9684% (0.76 1.0 1.00 3.88 28.87) = 12.968% kept
HA ASN 29 - QB ALA 65 11.111% * 10.0085% (0.78 1.0 1.00 2.89 26.54) = 10.009% kept
T HA LYS+ 69 - QB ALA 65 11.111% * 8.6294% (0.72 1.0 10.00 0.27 0.02) = 8.629% kept
T HA SER 95 - QB ALA 65 11.111% * 4.1190% (0.25 1.0 10.00 0.38 0.02) = 4.119% kept
HA ASP- 75 - QB ALA 65 11.111% * 0.8477% (0.39 1.0 1.00 0.49 0.02) = 0.848%
HB2 SER 67 - QB ALA 65 11.111% * 0.0457% (0.52 1.0 1.00 0.02 1.81) = 0.046%
HA ASP- 55 - QB ALA 65 11.111% * 0.0196% (0.22 1.0 1.00 0.02 0.02) = 0.020%
HA VAL 4 - QB ALA 65 11.111% * 0.0176% (0.20 1.0 1.00 0.02 0.13) = 0.018%
Peak 24 (5.63, 5.63, 54.16 ppm):
1 diagonal assignment:
* HA HIS 80 - HA HIS 80 (0.85) kept
Peak 25 (3.29, 5.63, 54.16 ppm):
3 chemical-shift based assignments, quality = 0.707, support = 4.57, residual support = 92.3:
O T HB2 HIS 80 - HA HIS 80 33.333% * 99.9304% (0.71 10.0 10.00 4.57 92.39) = 99.930% kept
HD2 ARG+ 74 - HA HIS 80 33.333% * 0.0385% (0.27 1.0 1.00 0.02 0.13) = 0.039%
QB TYR 77 - HA HIS 80 33.333% * 0.0311% (0.22 1.0 1.00 0.02 0.02) = 0.031%
Peak 26 (2.59, 5.63, 54.16 ppm):
8 chemical-shift based assignments, quality = 0.845, support = 4.17, residual support = 88.5:
O T HB3 HIS 80 - HA HIS 80 12.500% * 95.8303% (0.85 10.0 10.00 4.31 92.39) = 95.830% kept
HB3 ASP- 75 - HA HIS 80 12.500% * 3.7518% (0.74 1.0 1.00 0.90 0.11) = 3.752% kept
HB3 ASP- 93 - HA HIS 80 12.500% * 0.0984% (0.88 1.0 1.00 0.02 0.02) = 0.098%
HB3 TYR 5 - HA HIS 80 12.500% * 0.0984% (0.88 1.0 1.00 0.02 0.02) = 0.098%
QG MET 18 - HA HIS 80 12.500% * 0.0642% (0.57 1.0 1.00 0.02 0.02) = 0.064%
HB3 ASP- 6 - HA HIS 80 12.500% * 0.0562% (0.50 1.0 1.00 0.02 0.02) = 0.056%
QE LYS+ 99 - HA HIS 80 12.500% * 0.0522% (0.46 1.0 1.00 0.02 0.02) = 0.052%
QB ASN 29 - HA HIS 80 12.500% * 0.0483% (0.43 1.0 1.00 0.02 0.02) = 0.048%
Peak 27 (3.31, 3.31, 35.07 ppm):
1 diagonal assignment:
* HB2 HIS 80 - HB2 HIS 80 (0.84) kept
Peak 28 (2.60, 2.60, 35.07 ppm):
1 diagonal assignment:
* HB3 HIS 80 - HB3 HIS 80 (0.88) kept
Peak 29 (5.63, 2.60, 35.07 ppm):
1 chemical-shift based assignment, quality = 0.891, support = 4.31, residual support = 92.4:
O T HA HIS 80 - HB3 HIS 80 100.000% *100.0000% (0.89 10.0 10.00 4.31 92.39) = 100.000% kept
Peak 30 (5.63, 3.31, 35.07 ppm):
1 chemical-shift based assignment, quality = 0.874, support = 4.57, residual support = 92.4:
O T HA HIS 80 - HB2 HIS 80 100.000% *100.0000% (0.87 10.0 10.00 4.57 92.39) = 100.000% kept
Peak 31 (3.85, 3.85, 28.60 ppm):
1 diagonal assignment:
* HB THR 41 - HB THR 41 (0.20) kept
Peak 32 (0.96, 3.85, 28.60 ppm):
5 chemical-shift based assignments, quality = 0.358, support = 2.82, residual support = 12.3:
T QG2 THR 10 - HB THR 41 20.000% * 67.2356% (0.43 1.0 10.00 2.70 5.24) = 67.236% kept
O T QG2 THR 41 - HB THR 41 20.000% * 26.0866% (0.17 10.0 10.00 3.34 32.61) = 26.087% kept
QG2 VAL 43 - HB THR 41 20.000% * 6.2330% (0.36 1.0 1.00 2.24 4.67) = 6.233% kept
HG3 ARG+ 74 - HB THR 41 20.000% * 0.4026% (0.25 1.0 1.00 0.20 0.02) = 0.403%
HG LEU 57 - HB THR 41 20.000% * 0.0422% (0.27 1.0 1.00 0.02 0.02) = 0.042%
Peak 33 (4.51, 3.85, 28.60 ppm):
11 chemical-shift based assignments, quality = 0.361, support = 2.65, residual support = 25.8:
O T HA THR 41 - HB THR 41 9.091% * 78.8546% (0.37 10.0 10.00 3.20 32.61) = 78.855% kept
T HA THR 14 - HB THR 41 9.091% * 15.5678% (0.29 1.0 10.00 0.51 0.17) = 15.568% kept
HB THR 11 - HB THR 41 9.091% * 4.5319% (0.44 1.0 1.00 0.97 0.39) = 4.532% kept
T HA SER 45 - HB THR 41 9.091% * 0.3881% (0.18 1.0 10.00 0.02 1.88) = 0.388%
HA MET 96 - HB THR 41 9.091% * 0.3527% (0.37 1.0 1.00 0.09 0.02) = 0.353%
HA ASP- 93 - HB THR 41 9.091% * 0.0871% (0.41 1.0 1.00 0.02 0.02) = 0.087%
HA PRO 23 - HB THR 41 9.091% * 0.0686% (0.33 1.0 1.00 0.02 0.02) = 0.069%
HA ASP- 90 - HB THR 41 9.091% * 0.0423% (0.20 1.0 1.00 0.02 0.02) = 0.042%
HA LYS+ 20 - HB THR 41 9.091% * 0.0423% (0.20 1.0 1.00 0.02 0.02) = 0.042%
HA PHE 91 - HB THR 41 9.091% * 0.0354% (0.17 1.0 1.00 0.02 0.02) = 0.035%
HA THR 62 - HB THR 41 9.091% * 0.0291% (0.14 1.0 1.00 0.02 0.02) = 0.029%
Peak 55 (0.64, 0.64, 52.22 ppm):
1 diagonal assignment:
* QD1 ILE 48 - QD1 ILE 48 (0.47) kept
Peak 56 (0.74, 0.64, 52.22 ppm):
4 chemical-shift based assignments, quality = 0.651, support = 6.03, residual support = 156.9:
T QG2 ILE 48 - QD1 ILE 48 25.000% * 84.0350% (0.69 10.00 6.75 185.03) = 84.035% kept
QG2 THR 10 - QD1 ILE 48 25.000% * 6.3962% (0.29 1.00 3.57 11.32) = 6.396% kept
QD2 LEU 35 - QD1 ILE 48 25.000% * 5.0075% (0.67 1.00 1.21 0.78) = 5.008% kept
QD1 LEU 61 - QD1 ILE 48 25.000% * 4.5613% (0.50 1.00 1.49 13.12) = 4.561% kept
Peak 57 (1.19, 0.64, 52.22 ppm):
7 chemical-shift based assignments, quality = 0.656, support = 5.6, residual support = 163.4:
O HG13 ILE 48 - QD1 ILE 48 14.286% * 87.6360% (0.69 10.0 5.93 185.03) = 87.636% kept
QG2 THR 10 - QD1 ILE 48 14.286% * 11.2876% (0.49 1.0 3.57 11.32) = 11.288% kept
HB3 LEU 57 - QD1 ILE 48 14.286% * 0.8622% (0.31 1.0 0.44 1.70) = 0.862%
QG2 THR 42 - QD1 ILE 48 14.286% * 0.0848% (0.66 1.0 0.02 0.02) = 0.085%
QG LYS+ 118 - QD1 ILE 48 14.286% * 0.0831% (0.65 1.0 0.02 0.02) = 0.083%
QG2 THR 111 - QD1 ILE 48 14.286% * 0.0244% (0.19 1.0 0.02 0.02) = 0.024%
HG2 ARG+ 74 - QD1 ILE 48 14.286% * 0.0219% (0.17 1.0 0.02 0.02) = 0.022%
Peak 59 (2.15, 0.64, 52.22 ppm):
4 chemical-shift based assignments, quality = 0.524, support = 5.93, residual support = 184.8:
O T HB ILE 48 - QD1 ILE 48 25.000% * 99.8852% (0.52 10.0 10.00 5.93 185.03) = 99.885% kept
HB2 GLU- 36 - QD1 ILE 48 25.000% * 0.0688% (0.36 1.0 1.00 0.02 0.02) = 0.069%
QG GLU- 98 - QD1 ILE 48 25.000% * 0.0259% (0.14 1.0 1.00 0.02 0.02) = 0.026%
QG GLU- 101 - QD1 ILE 48 25.000% * 0.0202% (0.11 1.0 1.00 0.02 0.02) = 0.020%
Peak 60 (1.30, 0.64, 52.22 ppm):
12 chemical-shift based assignments, quality = 0.578, support = 4.54, residual support = 80.6:
O HG12 ILE 48 - QD1 ILE 48 8.333% * 38.9267% (0.68 10.0 1.00 5.93 185.03) = 38.927% kept
T HB3 LYS+ 21 - QD1 ILE 48 8.333% * 28.5189% (0.50 1.0 10.00 5.07 22.04) = 28.519% kept
T HB3 LEU 31 - QD1 ILE 48 8.333% * 21.4117% (0.52 1.0 10.00 1.43 0.87) = 21.412% kept
QG LYS+ 21 - QD1 ILE 48 8.333% * 8.1766% (0.62 1.0 1.00 4.64 22.04) = 8.177% kept
QG2 THR 10 - QD1 ILE 48 8.333% * 2.8535% (0.28 1.0 1.00 3.57 11.32) = 2.854% kept
QG LYS+ 92 - QD1 ILE 48 8.333% * 0.0392% (0.69 1.0 1.00 0.02 0.02) = 0.039%
HG13 ILE 79 - QD1 ILE 48 8.333% * 0.0161% (0.28 1.0 1.00 0.02 0.02) = 0.016%
QG LYS+ 99 - QD1 ILE 48 8.333% * 0.0161% (0.28 1.0 1.00 0.02 0.02) = 0.016%
HB3 LYS+ 58 - QD1 ILE 48 8.333% * 0.0139% (0.24 1.0 1.00 0.02 1.60) = 0.014%
QB ALA 116 - QD1 ILE 48 8.333% * 0.0134% (0.23 1.0 1.00 0.02 0.02) = 0.013%
HG2 LYS+ 20 - QD1 ILE 48 8.333% * 0.0078% (0.14 1.0 1.00 0.02 2.37) = 0.008%
HG3 LYS+ 58 - QD1 ILE 48 8.333% * 0.0061% (0.11 1.0 1.00 0.02 1.60) = 0.006%
Peak 61 (0.71, 0.71, 53.84 ppm):
1 diagonal assignment:
* QD1 ILE 79 - QD1 ILE 79 (1.00) kept
Peak 62 (0.85, 0.85, 53.84 ppm):
1 diagonal assignment:
* QD1 ILE 9 - QD1 ILE 9 (1.00) kept
Peak 64 (1.44, 0.85, 53.84 ppm):
7 chemical-shift based assignments, quality = 0.912, support = 2.69, residual support = 35.9:
O T HG13 ILE 9 - QD1 ILE 9 14.286% * 39.1353% (0.99 10.0 10.00 4.60 80.53) = 39.135% kept
T HG2 ARG+ 78 - QD1 ILE 9 14.286% * 31.4957% (0.95 1.0 10.00 1.69 2.34) = 31.496% kept
T HB3 LYS+ 58 - QD1 ILE 9 14.286% * 20.0175% (1.00 1.0 10.00 1.02 2.42) = 20.018% kept
T HG12 ILE 79 - QD1 ILE 9 14.286% * 9.2992% (0.28 1.0 10.00 1.69 34.20) = 9.299% kept
QB ALA 13 - QD1 ILE 9 14.286% * 0.0224% (0.57 1.0 1.00 0.02 0.02) = 0.022%
HG2 LYS+ 58 - QD1 ILE 9 14.286% * 0.0177% (0.45 1.0 1.00 0.02 2.42) = 0.018%
HG3 LYS+ 66 - QD1 ILE 9 14.286% * 0.0122% (0.31 1.0 1.00 0.02 0.23) = 0.012%
Peak 65 (1.50, 0.85, 53.84 ppm):
8 chemical-shift based assignments, quality = 0.949, support = 2.8, residual support = 49.5:
O HG12 ILE 9 - QD1 ILE 9 12.500% * 60.5339% (0.99 10.0 1.00 4.07 80.53) = 60.534% kept
T HB3 LYS+ 58 - QD1 ILE 9 12.500% * 27.2237% (0.88 1.0 10.00 1.02 2.42) = 27.224% kept
T HB3 ARG+ 47 - QD1 ILE 9 12.500% * 10.5471% (0.98 1.0 10.00 0.35 0.82) = 10.547% kept
HB2 LYS+ 21 - QD1 ILE 9 12.500% * 1.5636% (0.41 1.0 1.00 1.25 0.96) = 1.564% kept
QG LYS+ 33 - QD1 ILE 9 12.500% * 0.0564% (0.92 1.0 1.00 0.02 0.02) = 0.056%
QD LYS+ 32 - QD1 ILE 9 12.500% * 0.0395% (0.65 1.0 1.00 0.02 0.34) = 0.040%
QD LYS+ 21 - QD1 ILE 9 12.500% * 0.0251% (0.41 1.0 1.00 0.02 0.96) = 0.025%
QD LYS+ 118 - QD1 ILE 9 12.500% * 0.0107% (0.18 1.0 1.00 0.02 0.02) = 0.011%
Peak 66 (2.00, 0.85, 53.84 ppm):
13 chemical-shift based assignments, quality = 0.75, support = 3.86, residual support = 56.7:
O T HB ILE 9 - QD1 ILE 9 7.692% * 61.0124% (0.97 10.0 10.00 5.27 80.53) = 61.012% kept
T HB ILE 79 - QD1 ILE 9 7.692% * 17.5777% (0.28 1.0 10.00 2.26 34.20) = 17.578% kept
T QB MET 18 - QD1 ILE 9 7.692% * 10.6098% (0.18 1.0 10.00 1.92 13.95) = 10.610% kept
T HB3 MET 26 - QD1 ILE 9 7.692% * 7.0285% (0.92 1.0 10.00 0.24 1.75) = 7.029% kept
HB2 GLU- 19 - QD1 ILE 9 7.692% * 2.9393% (0.98 1.0 1.00 0.95 0.13) = 2.939% kept
HG3 MET 46 - QD1 ILE 9 7.692% * 0.6051% (0.80 1.0 1.00 0.24 3.12) = 0.605%
QG MET 102 - QD1 ILE 9 7.692% * 0.0631% (1.00 1.0 1.00 0.02 0.02) = 0.063%
HB3 LYS+ 34 - QD1 ILE 9 7.692% * 0.0548% (0.87 1.0 1.00 0.02 0.02) = 0.055%
HG3 GLU- 60 - QD1 ILE 9 7.692% * 0.0383% (0.61 1.0 1.00 0.02 0.82) = 0.038%
HG2 PRO 17 - QD1 ILE 9 7.692% * 0.0308% (0.49 1.0 1.00 0.02 0.45) = 0.031%
QB LYS+ 99 - QD1 ILE 9 7.692% * 0.0176% (0.28 1.0 1.00 0.02 0.02) = 0.018%
HB VAL 114 - QD1 ILE 9 7.692% * 0.0141% (0.22 1.0 1.00 0.02 0.02) = 0.014%
HB2 LYS+ 33 - QD1 ILE 9 7.692% * 0.0086% (0.14 1.0 1.00 0.02 0.02) = 0.009%
Peak 67 (0.83, 0.71, 53.84 ppm):
11 chemical-shift based assignments, quality = 0.845, support = 4.32, residual support = 98.7:
T QG2 ILE 79 - QD1 ILE 79 9.091% * 48.0645% (0.98 10.00 6.08 163.98) = 48.064% kept
T QG2 ILE 9 - QD1 ILE 79 9.091% * 37.4743% (0.76 10.00 2.03 34.20) = 37.474% kept
QG2 THR 10 - QD1 ILE 79 9.091% * 9.8580% (0.69 1.00 5.86 60.82) = 9.858% kept
QD1 ILE 9 - QD1 ILE 79 9.091% * 3.0568% (0.65 1.00 1.93 34.20) = 3.057% kept
QG2 VAL 84 - QD1 ILE 79 9.091% * 0.8041% (0.97 1.00 0.34 0.02) = 0.804%
QG1 VAL 84 - QD1 ILE 79 9.091% * 0.6004% (0.73 1.00 0.34 0.02) = 0.600%
HG LEU 71 - QD1 ILE 79 9.091% * 0.0489% (1.00 1.00 0.02 0.27) = 0.049%
QG2 VAL 39 - QD1 ILE 79 9.091% * 0.0393% (0.80 1.00 0.02 0.02) = 0.039%
QD2 LEU 61 - QD1 ILE 79 9.091% * 0.0202% (0.41 1.00 0.02 0.02) = 0.020%
QD1 LEU 68 - QD1 ILE 79 9.091% * 0.0184% (0.38 1.00 0.02 0.02) = 0.018%
QD2 LEU 37 - QD1 ILE 79 9.091% * 0.0151% (0.31 1.00 0.02 0.02) = 0.015%
Peak 68 (1.28, 0.71, 53.84 ppm):
11 chemical-shift based assignments, quality = 0.82, support = 5.03, residual support = 96.5:
O T HG13 ILE 79 - QD1 ILE 79 9.091% * 55.1350% (1.00 10.0 10.00 6.03 163.98) = 55.135% kept
T HG LEU 50 - QD1 ILE 79 9.091% * 35.6671% (0.65 1.0 10.00 3.48 4.27) = 35.667% kept
QG2 THR 10 - QD1 ILE 79 9.091% * 7.4398% (0.46 1.0 1.00 5.86 60.82) = 7.440% kept
HB3 LYS+ 58 - QD1 ILE 79 9.091% * 1.5003% (0.26 1.0 1.00 2.07 0.79) = 1.500% kept
QG LYS+ 99 - QD1 ILE 79 9.091% * 0.0551% (1.00 1.0 1.00 0.02 0.02) = 0.055%
QB ALA 116 - QD1 ILE 79 9.091% * 0.0546% (0.99 1.0 1.00 0.02 0.02) = 0.055%
HB3 LEU 31 - QD1 ILE 79 9.091% * 0.0461% (0.84 1.0 1.00 0.02 0.02) = 0.046%
QG LYS+ 21 - QD1 ILE 79 9.091% * 0.0379% (0.69 1.0 1.00 0.02 0.02) = 0.038%
HG LEU 31 - QD1 ILE 79 9.091% * 0.0247% (0.45 1.0 1.00 0.02 0.02) = 0.025%
QG LYS+ 92 - QD1 ILE 79 9.091% * 0.0207% (0.38 1.0 1.00 0.02 0.02) = 0.021%
HG12 ILE 48 - QD1 ILE 79 9.091% * 0.0188% (0.34 1.0 1.00 0.02 0.02) = 0.019%
Peak 69 (1.47, 0.71, 53.84 ppm):
6 chemical-shift based assignments, quality = 0.748, support = 4.6, residual support = 107.7:
O T HG12 ILE 79 - QD1 ILE 79 16.667% * 52.7446% (1.00 10.0 10.00 5.59 163.98) = 52.745% kept
T HG2 ARG+ 78 - QD1 ILE 79 16.667% * 23.6471% (0.45 1.0 10.00 4.54 63.69) = 23.647% kept
T HG13 ILE 9 - QD1 ILE 79 16.667% * 17.9916% (0.34 1.0 10.00 2.62 34.20) = 17.992% kept
HB3 LYS+ 58 - QD1 ILE 79 16.667% * 5.3688% (0.98 1.0 1.00 2.07 0.79) = 5.369% kept
HB2 LYS+ 21 - QD1 ILE 79 16.667% * 0.2386% (0.65 1.0 1.00 0.14 0.02) = 0.239%
QG LYS+ 33 - QD1 ILE 79 16.667% * 0.0092% (0.18 1.0 1.00 0.02 0.02) = 0.009%
Peak 70 (2.02, 0.71, 53.84 ppm):
14 chemical-shift based assignments, quality = 0.88, support = 5.15, residual support = 134.5:
O T HB ILE 79 - QD1 ILE 79 7.143% * 78.2251% (0.99 10.0 10.00 6.30 163.98) = 78.225% kept
T HB ILE 9 - QD1 ILE 79 7.143% * 18.0082% (0.49 1.0 10.00 0.94 34.20) = 18.008% kept
HG3 GLN 49 - QD1 ILE 79 7.143% * 3.1766% (0.53 1.0 1.00 1.53 1.82) = 3.177% kept
QB LYS+ 99 - QD1 ILE 79 7.143% * 0.0782% (0.99 1.0 1.00 0.02 0.02) = 0.078%
HB VAL 114 - QD1 ILE 79 7.143% * 0.0762% (0.97 1.0 1.00 0.02 0.02) = 0.076%
QB MET 18 - QD1 ILE 79 7.143% * 0.0729% (0.92 1.0 1.00 0.02 0.15) = 0.073%
HG3 GLU- 60 - QD1 ILE 79 7.143% * 0.0708% (0.90 1.0 1.00 0.02 0.02) = 0.071%
HB VAL 97 - QD1 ILE 79 7.143% * 0.0632% (0.80 1.0 1.00 0.02 0.02) = 0.063%
QG MET 96 - QD1 ILE 79 7.143% * 0.0573% (0.73 1.0 1.00 0.02 0.02) = 0.057%
HG3 MET 46 - QD1 ILE 79 7.143% * 0.0573% (0.73 1.0 1.00 0.02 2.57) = 0.057%
HB3 LYS+ 34 - QD1 ILE 79 7.143% * 0.0511% (0.65 1.0 1.00 0.02 0.02) = 0.051%
QG MET 102 - QD1 ILE 79 7.143% * 0.0296% (0.38 1.0 1.00 0.02 0.02) = 0.030%
HB2 GLU- 19 - QD1 ILE 79 7.143% * 0.0197% (0.25 1.0 1.00 0.02 0.02) = 0.020%
HB3 MET 26 - QD1 ILE 79 7.143% * 0.0138% (0.18 1.0 1.00 0.02 0.02) = 0.014%
Peak 71 (5.53, 0.85, 53.84 ppm):
1 chemical-shift based assignment, quality = 0.923, support = 5.16, residual support = 80.5:
T HA ILE 9 - QD1 ILE 9 100.000% *100.0000% (0.92 10.00 5.16 80.53) = 100.000% kept
Peak 72 (2.16, 2.16, 38.31 ppm):
1 diagonal assignment:
* HB ILE 48 - HB ILE 48 (0.63) kept
Peak 73 (0.65, 2.16, 38.31 ppm):
5 chemical-shift based assignments, quality = 0.581, support = 5.7, residual support = 174.2:
O T QD1 ILE 48 - HB ILE 48 20.000% * 93.9178% (0.61 10.0 10.00 5.93 185.03) = 93.918% kept
QG2 THR 10 - HB ILE 48 20.000% * 3.5643% (0.14 1.0 1.00 3.40 11.32) = 3.564% kept
QD1 LEU 31 - HB ILE 48 20.000% * 1.0941% (0.54 1.0 1.00 0.26 0.87) = 1.094% kept
T QB ALA 24 - HB ILE 48 20.000% * 1.0925% (0.16 1.0 10.00 0.09 0.02) = 1.092% kept
QG1 VAL 4 - HB ILE 48 20.000% * 0.3313% (0.33 1.0 1.00 0.13 0.02) = 0.331%
Peak 74 (0.75, 2.16, 38.31 ppm):
4 chemical-shift based assignments, quality = 0.568, support = 5.02, residual support = 155.7:
O T QG2 ILE 48 - HB ILE 48 25.000% * 83.0938% (0.59 10.0 10.00 5.51 185.03) = 83.094% kept
QD1 LEU 61 - HB ILE 48 25.000% * 9.0901% (0.54 1.0 1.00 2.39 13.12) = 9.090% kept
QG2 THR 10 - HB ILE 48 25.000% * 6.5041% (0.27 1.0 1.00 3.40 11.32) = 6.504% kept
QD2 LEU 35 - HB ILE 48 25.000% * 1.3119% (0.56 1.0 1.00 0.33 0.78) = 1.312% kept
Peak 75 (1.20, 2.16, 38.31 ppm):
5 chemical-shift based assignments, quality = 0.526, support = 4.75, residual support = 162.4:
O T HG13 ILE 48 - HB ILE 48 20.000% * 87.0548% (0.54 10.0 10.00 5.00 185.03) = 87.055% kept
QG2 THR 10 - HB ILE 48 20.000% * 11.8359% (0.44 1.0 1.00 3.40 11.32) = 11.836% kept
HB3 LEU 57 - HB ILE 48 20.000% * 0.9754% (0.11 1.0 1.00 1.11 1.70) = 0.975%
QG2 THR 42 - HB ILE 48 20.000% * 0.0689% (0.43 1.0 1.00 0.02 0.02) = 0.069%
QG LYS+ 118 - HB ILE 48 20.000% * 0.0649% (0.41 1.0 1.00 0.02 0.02) = 0.065%
Peak 76 (1.29, 2.16, 38.31 ppm):
11 chemical-shift based assignments, quality = 0.449, support = 4.47, residual support = 152.1:
O T HG12 ILE 48 - HB ILE 48 9.091% * 80.7307% (0.48 10.0 10.00 5.00 185.03) = 80.731% kept
QG2 THR 10 - HB ILE 48 9.091% * 7.7258% (0.27 1.0 1.00 3.40 11.32) = 7.726% kept
HB3 LYS+ 21 - HB ILE 48 9.091% * 4.4085% (0.24 1.0 1.00 2.22 22.04) = 4.408% kept
QG LYS+ 21 - HB ILE 48 9.091% * 3.9950% (0.62 1.0 1.00 0.76 22.04) = 3.995% kept
HB3 LYS+ 58 - HB ILE 48 9.091% * 2.6903% (0.20 1.0 1.00 1.64 1.60) = 2.690% kept
HB3 LEU 31 - HB ILE 48 9.091% * 0.1047% (0.62 1.0 1.00 0.02 0.87) = 0.105%
QG LYS+ 92 - HB ILE 48 9.091% * 0.0846% (0.50 1.0 1.00 0.02 0.02) = 0.085%
HG13 ILE 79 - HB ILE 48 9.091% * 0.0807% (0.48 1.0 1.00 0.02 0.02) = 0.081%
QG LYS+ 99 - HB ILE 48 9.091% * 0.0807% (0.48 1.0 1.00 0.02 0.02) = 0.081%
QB ALA 116 - HB ILE 48 9.091% * 0.0726% (0.43 1.0 1.00 0.02 0.02) = 0.073%
HG LEU 50 - HB ILE 48 9.091% * 0.0263% (0.16 1.0 1.00 0.02 3.58) = 0.026%
Peak 77 (2.02, 2.02, 39.28 ppm):
2 diagonal assignments:
* HB ILE 79 - HB ILE 79 (0.94) kept
HB ILE 9 - HB ILE 9 (0.23) kept
Peak 78 (1.46, 2.02, 39.28 ppm):
10 chemical-shift based assignments, quality = 0.673, support = 4.31, residual support = 97.9:
O T HG12 ILE 79 - HB ILE 79 10.000% * 42.8664% (0.99 10.0 10.00 5.57 163.98) = 42.866% kept
T HG2 ARG+ 78 - HB ILE 79 10.000% * 22.7543% (0.52 1.0 10.00 4.92 63.69) = 22.754% kept
T HG13 ILE 9 - HB ILE 79 10.000% * 17.7803% (0.41 1.0 10.00 2.37 34.20) = 17.780% kept
O T HG13 ILE 9 - HB ILE 9 10.000% * 6.8155% (0.16 10.0 10.00 4.49 80.53) = 6.816% kept
T HG12 ILE 79 - HB ILE 9 10.000% * 4.2341% (0.38 1.0 10.00 0.52 34.20) = 4.234% kept
HB3 LYS+ 58 - HB ILE 79 10.000% * 2.4558% (0.98 1.0 1.00 1.15 0.79) = 2.456% kept
T HG2 ARG+ 78 - HB ILE 9 10.000% * 1.8787% (0.20 1.0 10.00 0.43 2.34) = 1.879% kept
HB3 LYS+ 58 - HB ILE 9 10.000% * 1.1811% (0.38 1.0 1.00 1.44 2.42) = 1.181% kept
HB2 LYS+ 21 - HB ILE 79 10.000% * 0.0245% (0.56 1.0 1.00 0.02 0.02) = 0.024%
HB2 LYS+ 21 - HB ILE 9 10.000% * 0.0094% (0.22 1.0 1.00 0.02 0.96) = 0.009%
Peak 79 (1.27, 2.02, 39.28 ppm):
24 chemical-shift based assignments, quality = 0.715, support = 5.8, residual support = 117.6:
O T HG13 ILE 79 - HB ILE 79 4.167% * 58.5294% (0.96 10.0 10.00 6.02 163.98) = 58.529% kept
T QG2 THR 10 - HB ILE 79 4.167% * 28.5784% (0.47 1.0 10.00 6.32 60.82) = 28.578% kept
T QG2 THR 10 - HB ILE 9 4.167% * 10.9546% (0.18 1.0 10.00 4.27 39.04) = 10.955% kept
HB3 LYS+ 58 - HB ILE 79 4.167% * 0.8610% (0.25 1.0 1.00 1.15 0.79) = 0.861%
HB3 LYS+ 58 - HB ILE 9 4.167% * 0.4141% (0.09 1.0 1.00 1.44 2.42) = 0.414%
T HG13 ILE 79 - HB ILE 9 4.167% * 0.2244% (0.37 1.0 10.00 0.02 34.20) = 0.224%
QB ALA 116 - HB ILE 79 4.167% * 0.0601% (0.99 1.0 1.00 0.02 0.02) = 0.060%
QG LYS+ 99 - HB ILE 79 4.167% * 0.0585% (0.96 1.0 1.00 0.02 0.02) = 0.059%
HG LEU 50 - HB ILE 79 4.167% * 0.0486% (0.80 1.0 1.00 0.02 4.27) = 0.049%
HB3 LEU 31 - HB ILE 79 4.167% * 0.0417% (0.68 1.0 1.00 0.02 0.02) = 0.042%
HG LEU 31 - HB ILE 79 4.167% * 0.0368% (0.60 1.0 1.00 0.02 0.02) = 0.037%
QG LYS+ 21 - HB ILE 79 4.167% * 0.0319% (0.52 1.0 1.00 0.02 0.02) = 0.032%
QB ALA 116 - HB ILE 9 4.167% * 0.0230% (0.38 1.0 1.00 0.02 0.02) = 0.023%
QG LYS+ 99 - HB ILE 9 4.167% * 0.0224% (0.37 1.0 1.00 0.02 0.02) = 0.022%
HG LEU 50 - HB ILE 9 4.167% * 0.0186% (0.31 1.0 1.00 0.02 0.53) = 0.019%
HB3 LEU 31 - HB ILE 9 4.167% * 0.0160% (0.26 1.0 1.00 0.02 0.14) = 0.016%
QG LYS+ 92 - HB ILE 79 4.167% * 0.0151% (0.25 1.0 1.00 0.02 0.02) = 0.015%
HG LEU 31 - HB ILE 9 4.167% * 0.0141% (0.23 1.0 1.00 0.02 0.14) = 0.014%
HG12 ILE 48 - HB ILE 79 4.167% * 0.0135% (0.22 1.0 1.00 0.02 0.02) = 0.014%
QG LYS+ 21 - HB ILE 9 4.167% * 0.0122% (0.20 1.0 1.00 0.02 0.96) = 0.012%
HB3 LEU 61 - HB ILE 79 4.167% * 0.0106% (0.17 1.0 1.00 0.02 0.02) = 0.011%
QG LYS+ 92 - HB ILE 9 4.167% * 0.0058% (0.10 1.0 1.00 0.02 0.02) = 0.006%
HG12 ILE 48 - HB ILE 9 4.167% * 0.0052% (0.08 1.0 1.00 0.02 0.02) = 0.005%
HB3 LEU 61 - HB ILE 9 4.167% * 0.0041% (0.07 1.0 1.00 0.02 0.02) = 0.004%
Peak 80 (0.84, 2.02, 39.28 ppm):
24 chemical-shift based assignments, quality = 0.745, support = 4.37, residual support = 72.7:
O T QG2 ILE 79 - HB ILE 79 4.167% * 21.0765% (0.97 10.0 10.00 5.84 163.98) = 21.077% kept
T QG2 ILE 9 - HB ILE 79 4.167% * 20.3403% (0.94 1.0 10.00 3.40 34.20) = 20.340% kept
T QD1 ILE 9 - HB ILE 79 4.167% * 18.6517% (0.86 1.0 10.00 2.26 34.20) = 18.652% kept
T QG2 THR 10 - HB ILE 79 4.167% * 15.1088% (0.70 1.0 10.00 6.32 60.82) = 15.109% kept
O T QG2 ILE 9 - HB ILE 9 4.167% * 7.7968% (0.36 10.0 10.00 5.25 80.53) = 7.797% kept
O T QD1 ILE 9 - HB ILE 9 4.167% * 7.1495% (0.33 10.0 10.00 5.27 80.53) = 7.150% kept
T QG2 THR 10 - HB ILE 9 4.167% * 5.7915% (0.27 1.0 10.00 4.27 39.04) = 5.791% kept
T QG2 ILE 79 - HB ILE 9 4.167% * 3.9248% (0.37 1.0 10.00 0.97 34.20) = 3.925% kept
QG2 VAL 84 - HB ILE 79 4.167% * 0.0213% (0.99 1.0 1.00 0.02 0.02) = 0.021%
QG2 VAL 39 - HB ILE 79 4.167% * 0.0208% (0.96 1.0 1.00 0.02 0.02) = 0.021%
QG1 VAL 84 - HB ILE 79 4.167% * 0.0198% (0.92 1.0 1.00 0.02 0.02) = 0.020%
HG LEU 71 - HB ILE 79 4.167% * 0.0193% (0.89 1.0 1.00 0.02 0.27) = 0.019%
QD1 LEU 68 - HB ILE 79 4.167% * 0.0130% (0.60 1.0 1.00 0.02 0.02) = 0.013%
QD2 LEU 37 - HB ILE 79 4.167% * 0.0113% (0.52 1.0 1.00 0.02 0.02) = 0.011%
QG2 VAL 84 - HB ILE 9 4.167% * 0.0082% (0.38 1.0 1.00 0.02 0.10) = 0.008%
QG2 VAL 39 - HB ILE 9 4.167% * 0.0080% (0.37 1.0 1.00 0.02 0.02) = 0.008%
QG1 VAL 84 - HB ILE 9 4.167% * 0.0076% (0.35 1.0 1.00 0.02 0.10) = 0.008%
HG LEU 71 - HB ILE 9 4.167% * 0.0074% (0.34 1.0 1.00 0.02 0.02) = 0.007%
QD1 LEU 50 - HB ILE 79 4.167% * 0.0054% (0.25 1.0 1.00 0.02 4.27) = 0.005%
QD1 LEU 68 - HB ILE 9 4.167% * 0.0050% (0.23 1.0 1.00 0.02 0.02) = 0.005%
QD2 LEU 61 - HB ILE 79 4.167% * 0.0048% (0.22 1.0 1.00 0.02 0.02) = 0.005%
QD2 LEU 37 - HB ILE 9 4.167% * 0.0043% (0.20 1.0 1.00 0.02 0.02) = 0.004%
QD1 LEU 50 - HB ILE 9 4.167% * 0.0021% (0.10 1.0 1.00 0.02 0.53) = 0.002%
QD2 LEU 61 - HB ILE 9 4.167% * 0.0018% (0.08 1.0 1.00 0.02 0.02) = 0.002%
Peak 82 (0.71, 2.02, 39.28 ppm):
16 chemical-shift based assignments, quality = 0.681, support = 5.65, residual support = 116.0:
O T QD1 ILE 79 - HB ILE 79 6.250% * 60.0171% (0.92 10.0 10.00 6.30 163.98) = 60.017% kept
T QG2 THR 10 - HB ILE 79 6.250% * 23.0031% (0.35 1.0 10.00 6.32 60.82) = 23.003% kept
T QG2 THR 10 - HB ILE 9 6.250% * 8.8175% (0.13 1.0 10.00 4.27 39.04) = 8.818% kept
QG1 VAL 82 - HB ILE 79 6.250% * 1.7361% (0.48 1.0 1.00 1.10 1.83) = 1.736% kept
QD1 LEU 57 - HB ILE 79 6.250% * 1.6492% (0.92 1.0 1.00 0.55 0.02) = 1.649% kept
QG2 VAL 73 - HB ILE 79 6.250% * 1.5308% (0.89 1.0 1.00 0.53 5.83) = 1.531% kept
QG2 VAL 4 - HB ILE 9 6.250% * 0.9882% (0.35 1.0 1.00 0.86 0.02) = 0.988%
QD1 LEU 57 - HB ILE 9 6.250% * 0.9078% (0.35 1.0 1.00 0.79 0.22) = 0.908%
QG2 VAL 4 - HB ILE 79 6.250% * 0.8435% (0.92 1.0 1.00 0.28 0.02) = 0.844%
T QD1 ILE 79 - HB ILE 9 6.250% * 0.2301% (0.35 1.0 10.00 0.02 34.20) = 0.230%
T QD2 LEU 35 - HB ILE 79 6.250% * 0.1621% (0.25 1.0 10.00 0.02 0.02) = 0.162%
T QD2 LEU 35 - HB ILE 9 6.250% * 0.0621% (0.10 1.0 10.00 0.02 0.02) = 0.062%
QG2 VAL 73 - HB ILE 9 6.250% * 0.0224% (0.34 1.0 1.00 0.02 0.02) = 0.022%
QG2 ILE 48 - HB ILE 79 6.250% * 0.0129% (0.20 1.0 1.00 0.02 0.02) = 0.013%
QG1 VAL 82 - HB ILE 9 6.250% * 0.0121% (0.19 1.0 1.00 0.02 0.66) = 0.012%
QG2 ILE 48 - HB ILE 9 6.250% * 0.0049% (0.08 1.0 1.00 0.02 0.02) = 0.005%
Peak 83 (2.01, 2.01, 39.28 ppm):
2 diagonal assignments:
* HB ILE 9 - HB ILE 9 (0.89) kept
HB ILE 79 - HB ILE 79 (0.28) kept
Peak 84 (1.28, 1.28, 27.95 ppm):
1 diagonal assignment:
* HG13 ILE 79 - HG13 ILE 79 (0.96) kept
Peak 85 (1.47, 1.28, 27.95 ppm):
6 chemical-shift based assignments, quality = 0.9, support = 5.14, residual support = 143.8:
O HG12 ILE 79 - HG13 ILE 79 16.667% * 83.7712% (0.96 10.0 1.00 5.54 163.98) = 83.771% kept
HG2 ARG+ 78 - HG13 ILE 79 16.667% * 9.2470% (0.47 1.0 1.00 4.53 63.69) = 9.247% kept
HB3 LYS+ 58 - HG13 ILE 79 16.667% * 5.0219% (0.95 1.0 1.00 1.21 0.79) = 5.022% kept
HG13 ILE 9 - HG13 ILE 79 16.667% * 1.4378% (0.36 1.0 1.00 0.91 34.20) = 1.438% kept
T HB2 LYS+ 21 - HG13 ILE 79 16.667% * 0.5092% (0.58 1.0 10.00 0.02 0.02) = 0.509%
QG LYS+ 33 - HG13 ILE 79 16.667% * 0.0130% (0.15 1.0 1.00 0.02 0.02) = 0.013%
Peak 86 (2.03, 1.28, 27.95 ppm):
13 chemical-shift based assignments, quality = 0.943, support = 5.96, residual support = 162.2:
O T HB ILE 79 - HG13 ILE 79 7.692% * 98.8933% (0.95 10.0 10.00 6.02 163.98) = 98.893% kept
T HB ILE 9 - HG13 ILE 79 7.692% * 0.3403% (0.33 1.0 10.00 0.02 34.20) = 0.340%
HB VAL 114 - HG13 ILE 79 7.692% * 0.0998% (0.96 1.0 1.00 0.02 0.02) = 0.100%
QB MET 18 - HG13 ILE 79 7.692% * 0.0989% (0.95 1.0 1.00 0.02 0.15) = 0.099%
QB LYS+ 99 - HG13 ILE 79 7.692% * 0.0989% (0.95 1.0 1.00 0.02 0.02) = 0.099%
HB VAL 97 - HG13 ILE 79 7.692% * 0.0921% (0.89 1.0 1.00 0.02 0.02) = 0.092%
QG MET 96 - HG13 ILE 79 7.692% * 0.0865% (0.83 1.0 1.00 0.02 0.02) = 0.087%
HG3 GLU- 60 - HG13 ILE 79 7.692% * 0.0763% (0.73 1.0 1.00 0.02 0.02) = 0.076%
HG3 GLN 49 - HG13 ILE 79 7.692% * 0.0685% (0.66 1.0 1.00 0.02 1.82) = 0.069%
HG3 MET 46 - HG13 ILE 79 7.692% * 0.0565% (0.54 1.0 1.00 0.02 2.57) = 0.056%
HB3 LYS+ 34 - HG13 ILE 79 7.692% * 0.0486% (0.47 1.0 1.00 0.02 0.02) = 0.049%
QG MET 102 - HG13 ILE 79 7.692% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.025%
HB2 GLU- 19 - HG13 ILE 79 7.692% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.015%
Peak 87 (0.83, 1.28, 27.95 ppm):
11 chemical-shift based assignments, quality = 0.813, support = 3.83, residual support = 103.6:
O T QG2 ILE 79 - HG13 ILE 79 9.091% * 53.7972% (0.94 10.0 10.00 5.71 163.98) = 53.797% kept
T QG2 ILE 9 - HG13 ILE 79 9.091% * 31.4101% (0.73 1.0 10.00 1.50 34.20) = 31.410% kept
QG2 THR 10 - HG13 ILE 79 9.091% * 6.9438% (0.66 1.0 1.00 3.69 60.82) = 6.944% kept
T QD2 LEU 61 - HG13 ILE 79 9.091% * 5.2893% (0.40 1.0 10.00 0.47 0.02) = 5.289% kept
QD1 ILE 9 - HG13 ILE 79 9.091% * 1.3314% (0.62 1.0 1.00 0.75 34.20) = 1.331% kept
HG LEU 71 - HG13 ILE 79 9.091% * 0.8684% (0.96 1.0 1.00 0.32 0.27) = 0.868%
T QD1 LEU 68 - HG13 ILE 79 9.091% * 0.2060% (0.36 1.0 10.00 0.02 0.02) = 0.206%
QG2 VAL 84 - HG13 ILE 79 9.091% * 0.0530% (0.93 1.0 1.00 0.02 0.02) = 0.053%
QG2 VAL 39 - HG13 ILE 79 9.091% * 0.0439% (0.77 1.0 1.00 0.02 0.02) = 0.044%
QG1 VAL 84 - HG13 ILE 79 9.091% * 0.0399% (0.70 1.0 1.00 0.02 0.02) = 0.040%
QD2 LEU 37 - HG13 ILE 79 9.091% * 0.0169% (0.30 1.0 1.00 0.02 0.02) = 0.017%
Peak 88 (0.71, 1.28, 27.95 ppm):
8 chemical-shift based assignments, quality = 0.853, support = 3.96, residual support = 94.5:
O T QD1 ILE 79 - HG13 ILE 79 12.500% * 54.8988% (0.91 10.0 10.00 6.03 163.98) = 54.899% kept
T QG2 VAL 73 - HG13 ILE 79 12.500% * 36.7125% (0.89 1.0 10.00 1.37 5.83) = 36.713% kept
QG2 THR 10 - HG13 ILE 79 12.500% * 3.7627% (0.34 1.0 1.00 3.69 60.82) = 3.763% kept
T QG2 ILE 48 - HG13 ILE 79 12.500% * 1.5251% (0.17 1.0 10.00 0.30 0.02) = 1.525% kept
QD1 LEU 57 - HG13 ILE 79 12.500% * 1.4196% (0.91 1.0 1.00 0.52 0.02) = 1.420% kept
QG1 VAL 82 - HG13 ILE 79 12.500% * 0.9772% (0.51 1.0 1.00 0.64 1.83) = 0.977%
QG2 VAL 4 - HG13 ILE 79 12.500% * 0.6912% (0.91 1.0 1.00 0.25 0.02) = 0.691%
QD2 LEU 35 - HG13 ILE 79 12.500% * 0.0129% (0.21 1.0 1.00 0.02 0.02) = 0.013%
Peak 89 (5.53, 5.53, 58.37 ppm):
1 diagonal assignment:
* HA ILE 9 - HA ILE 9 (0.79) kept
Peak 90 (2.00, 5.53, 58.37 ppm):
13 chemical-shift based assignments, quality = 0.641, support = 4.83, residual support = 64.2:
O T HB ILE 9 - HA ILE 9 7.692% * 67.5468% (0.79 10.0 10.00 6.14 80.53) = 67.547% kept
T HB ILE 79 - HA ILE 9 7.692% * 27.7693% (0.33 1.0 10.00 2.26 34.20) = 27.769% kept
HB3 MET 26 - HA ILE 9 7.692% * 2.0533% (0.63 1.0 1.00 0.76 1.75) = 2.053% kept
QB MET 18 - HA ILE 9 7.692% * 1.8158% (0.22 1.0 1.00 1.93 13.95) = 1.816% kept
HG3 GLU- 60 - HA ILE 9 7.692% * 0.4747% (0.60 1.0 1.00 0.18 0.82) = 0.475%
QG MET 102 - HA ILE 9 7.692% * 0.0662% (0.78 1.0 1.00 0.02 0.02) = 0.066%
HB3 LYS+ 34 - HA ILE 9 7.692% * 0.0652% (0.76 1.0 1.00 0.02 0.02) = 0.065%
HG3 MET 46 - HA ILE 9 7.692% * 0.0624% (0.73 1.0 1.00 0.02 3.12) = 0.062%
HB2 GLU- 19 - HA ILE 9 7.692% * 0.0606% (0.71 1.0 1.00 0.02 0.13) = 0.061%
QB LYS+ 99 - HA ILE 9 7.692% * 0.0278% (0.33 1.0 1.00 0.02 0.02) = 0.028%
HG2 PRO 17 - HA ILE 9 7.692% * 0.0230% (0.27 1.0 1.00 0.02 0.45) = 0.023%
HB VAL 114 - HA ILE 9 7.692% * 0.0230% (0.27 1.0 1.00 0.02 0.02) = 0.023%
HB VAL 97 - HA ILE 9 7.692% * 0.0118% (0.14 1.0 1.00 0.02 0.02) = 0.012%
Peak 91 (1.49, 5.53, 58.37 ppm):
7 chemical-shift based assignments, quality = 0.476, support = 3.88, residual support = 61.7:
O T HG12 ILE 9 - HA ILE 9 14.286% * 65.5877% (0.54 10.0 10.00 5.03 80.53) = 65.588% kept
T HG12 ILE 79 - HA ILE 9 14.286% * 25.5186% (0.24 1.0 10.00 1.73 34.20) = 25.519% kept
HB3 LYS+ 58 - HA ILE 9 14.286% * 7.8895% (0.73 1.0 1.00 1.79 2.42) = 7.889% kept
HB3 ARG+ 47 - HA ILE 9 14.286% * 0.8104% (0.69 1.0 1.00 0.20 0.82) = 0.810%
QG LYS+ 33 - HA ILE 9 14.286% * 0.0903% (0.75 1.0 1.00 0.02 0.02) = 0.090%
HB2 LYS+ 21 - HA ILE 9 14.286% * 0.0798% (0.66 1.0 1.00 0.02 0.96) = 0.080%
QD LYS+ 32 - HA ILE 9 14.286% * 0.0238% (0.20 1.0 1.00 0.02 0.34) = 0.024%
Peak 93 (0.84, 5.53, 58.37 ppm):
13 chemical-shift based assignments, quality = 0.739, support = 4.17, residual support = 63.5:
O T QG2 ILE 9 - HA ILE 9 7.692% * 32.3001% (0.78 10.0 10.00 5.15 80.53) = 32.300% kept
T QG2 ILE 79 - HA ILE 9 7.692% * 31.1718% (0.75 1.0 10.00 2.04 34.20) = 31.172% kept
T QD1 ILE 9 - HA ILE 9 7.692% * 30.4191% (0.73 1.0 10.00 5.16 80.53) = 30.419% kept
QG2 THR 10 - HA ILE 9 7.692% * 5.9215% (0.56 1.0 1.00 5.07 39.04) = 5.921% kept
QG2 VAL 39 - HA ILE 9 7.692% * 0.0327% (0.78 1.0 1.00 0.02 0.02) = 0.033%
QG1 VAL 84 - HA ILE 9 7.692% * 0.0318% (0.76 1.0 1.00 0.02 0.10) = 0.032%
QG2 VAL 84 - HA ILE 9 7.692% * 0.0318% (0.76 1.0 1.00 0.02 0.10) = 0.032%
HG LEU 71 - HA ILE 9 7.692% * 0.0275% (0.66 1.0 1.00 0.02 0.02) = 0.028%
QD1 LEU 68 - HA ILE 9 7.692% * 0.0226% (0.54 1.0 1.00 0.02 0.02) = 0.023%
QD2 LEU 37 - HA ILE 9 7.692% * 0.0200% (0.48 1.0 1.00 0.02 0.02) = 0.020%
QD1 LEU 50 - HA ILE 9 7.692% * 0.0102% (0.24 1.0 1.00 0.02 0.53) = 0.010%
QD2 LEU 61 - HA ILE 9 7.692% * 0.0058% (0.14 1.0 1.00 0.02 0.02) = 0.006%
QD1 LEU 7 - HA ILE 9 7.692% * 0.0051% (0.12 1.0 1.00 0.02 1.38) = 0.005%
Peak 94 (1.45, 5.53, 58.37 ppm):
7 chemical-shift based assignments, quality = 0.718, support = 3.3, residual support = 40.3:
O T HG13 ILE 9 - HA ILE 9 14.286% * 42.9098% (0.79 10.0 10.00 5.27 80.53) = 42.910% kept
T HG2 ARG+ 78 - HA ILE 9 14.286% * 39.2160% (0.78 1.0 10.00 1.84 2.34) = 39.216% kept
T HG12 ILE 79 - HA ILE 9 14.286% * 13.9760% (0.30 1.0 10.00 1.73 34.20) = 13.976% kept
HB3 LYS+ 58 - HA ILE 9 14.286% * 3.8546% (0.79 1.0 1.00 1.79 2.42) = 3.855% kept
QB ALA 13 - HA ILE 9 14.286% * 0.0193% (0.35 1.0 1.00 0.02 0.02) = 0.019%
HG2 LYS+ 58 - HA ILE 9 14.286% * 0.0147% (0.27 1.0 1.00 0.02 2.42) = 0.015%
HG3 LYS+ 66 - HA ILE 9 14.286% * 0.0096% (0.18 1.0 1.00 0.02 0.23) = 0.010%
Peak 95 (4.85, 4.85, 58.69 ppm):
1 diagonal assignment:
* HA ILE 79 - HA ILE 79 (0.99) kept
Peak 96 (2.02, 4.85, 58.69 ppm):
14 chemical-shift based assignments, quality = 0.947, support = 6.27, residual support = 156.3:
O T HB ILE 79 - HA ILE 79 7.143% * 94.5373% (0.98 10.0 10.00 6.62 163.98) = 94.537% kept
T HB ILE 9 - HA ILE 79 7.143% * 3.8221% (0.44 1.0 10.00 0.18 34.20) = 3.822% kept
HG3 MET 46 - HA ILE 79 7.143% * 0.9507% (0.68 1.0 1.00 0.29 2.57) = 0.951%
QB LYS+ 99 - HA ILE 79 7.143% * 0.0945% (0.98 1.0 1.00 0.02 0.02) = 0.095%
HB VAL 114 - HA ILE 79 7.143% * 0.0929% (0.97 1.0 1.00 0.02 0.02) = 0.093%
QB MET 18 - HA ILE 79 7.143% * 0.0896% (0.93 1.0 1.00 0.02 0.15) = 0.090%
HG3 GLU- 60 - HA ILE 79 7.143% * 0.0822% (0.86 1.0 1.00 0.02 0.02) = 0.082%
HB VAL 97 - HA ILE 79 7.143% * 0.0791% (0.82 1.0 1.00 0.02 0.02) = 0.079%
QG MET 96 - HA ILE 79 7.143% * 0.0724% (0.75 1.0 1.00 0.02 0.02) = 0.072%
HB3 LYS+ 34 - HA ILE 79 7.143% * 0.0575% (0.60 1.0 1.00 0.02 0.02) = 0.057%
HG3 GLN 49 - HA ILE 79 7.143% * 0.0536% (0.56 1.0 1.00 0.02 1.82) = 0.054%
QG MET 102 - HA ILE 79 7.143% * 0.0323% (0.34 1.0 1.00 0.02 0.02) = 0.032%
HB2 GLU- 19 - HA ILE 79 7.143% * 0.0211% (0.22 1.0 1.00 0.02 0.02) = 0.021%
HB3 MET 26 - HA ILE 79 7.143% * 0.0146% (0.15 1.0 1.00 0.02 0.02) = 0.015%
Peak 97 (1.47, 4.85, 58.69 ppm):
7 chemical-shift based assignments, quality = 0.736, support = 4.96, residual support = 124.5:
O T HG12 ILE 79 - HA ILE 79 14.286% * 66.5149% (0.93 10.0 10.00 5.88 163.98) = 66.515% kept
T HG2 ARG+ 78 - HA ILE 79 14.286% * 19.5501% (0.27 1.0 10.00 4.52 63.69) = 19.550% kept
T HG13 ILE 9 - HA ILE 79 14.286% * 8.4636% (0.20 1.0 10.00 1.22 34.20) = 8.464% kept
HB3 LYS+ 58 - HA ILE 79 14.286% * 4.7237% (0.96 1.0 1.00 1.38 0.79) = 4.724% kept
HB3 ARG+ 47 - HA ILE 79 14.286% * 0.6673% (0.22 1.0 1.00 0.85 1.90) = 0.667%
HB2 LYS+ 21 - HA ILE 79 14.286% * 0.0587% (0.82 1.0 1.00 0.02 0.02) = 0.059%
QG LYS+ 33 - HA ILE 79 14.286% * 0.0217% (0.30 1.0 1.00 0.02 0.02) = 0.022%
Peak 99 (0.83, 4.85, 58.69 ppm):
11 chemical-shift based assignments, quality = 0.733, support = 4.18, residual support = 95.0:
O T QG2 ILE 79 - HA ILE 79 9.091% * 40.6272% (0.88 10.0 10.00 6.22 163.98) = 40.627% kept
T QG2 THR 10 - HA ILE 79 9.091% * 30.5452% (0.67 1.0 10.00 3.44 60.82) = 30.545% kept
T QG2 ILE 9 - HA ILE 79 9.091% * 27.4764% (0.60 1.0 10.00 2.15 34.20) = 27.476% kept
QD1 ILE 9 - HA ILE 79 9.091% * 1.1666% (0.48 1.0 1.00 1.06 34.20) = 1.167% kept
HG LEU 71 - HA ILE 79 9.091% * 0.0444% (0.97 1.0 1.00 0.02 0.27) = 0.044%
QG2 VAL 84 - HA ILE 79 9.091% * 0.0393% (0.86 1.0 1.00 0.02 0.02) = 0.039%
QG2 VAL 39 - HA ILE 79 9.091% * 0.0293% (0.64 1.0 1.00 0.02 0.02) = 0.029%
QG1 VAL 84 - HA ILE 79 9.091% * 0.0256% (0.56 1.0 1.00 0.02 0.02) = 0.026%
QD2 LEU 61 - HA ILE 79 9.091% * 0.0256% (0.56 1.0 1.00 0.02 0.02) = 0.026%
QD1 LEU 68 - HA ILE 79 9.091% * 0.0113% (0.25 1.0 1.00 0.02 0.02) = 0.011%
QD2 LEU 37 - HA ILE 79 9.091% * 0.0090% (0.20 1.0 1.00 0.02 0.02) = 0.009%
Peak 101 (1.27, 4.85, 58.69 ppm):
12 chemical-shift based assignments, quality = 0.746, support = 5.1, residual support = 115.7:
O T HG13 ILE 79 - HA ILE 79 8.333% * 58.6709% (0.88 10.0 10.00 6.39 163.98) = 58.671% kept
T QG2 THR 10 - HA ILE 79 8.333% * 31.3704% (0.47 1.0 10.00 3.44 60.82) = 31.370% kept
HG LEU 50 - HA ILE 79 8.333% * 8.6283% (0.88 1.0 1.00 2.94 4.27) = 8.628% kept
HB3 LYS+ 58 - HA ILE 79 8.333% * 1.0606% (0.23 1.0 1.00 1.38 0.79) = 1.061% kept
QB ALA 116 - HA ILE 79 8.333% * 0.0619% (0.93 1.0 1.00 0.02 0.02) = 0.062%
QG LYS+ 99 - HA ILE 79 8.333% * 0.0587% (0.88 1.0 1.00 0.02 0.02) = 0.059%
HG LEU 31 - HA ILE 79 8.333% * 0.0475% (0.72 1.0 1.00 0.02 0.02) = 0.048%
HB3 LEU 31 - HA ILE 79 8.333% * 0.0370% (0.56 1.0 1.00 0.02 0.02) = 0.037%
QG LYS+ 21 - HA ILE 79 8.333% * 0.0269% (0.41 1.0 1.00 0.02 0.02) = 0.027%
HB3 LEU 61 - HA ILE 79 8.333% * 0.0163% (0.25 1.0 1.00 0.02 0.02) = 0.016%
QG LYS+ 92 - HA ILE 79 8.333% * 0.0115% (0.17 1.0 1.00 0.02 0.02) = 0.011%
HG12 ILE 48 - HA ILE 79 8.333% * 0.0101% (0.15 1.0 1.00 0.02 0.02) = 0.010%
Peak 102 (0.71, 4.85, 58.69 ppm):
7 chemical-shift based assignments, quality = 0.82, support = 5.44, residual support = 126.7:
T QD1 ILE 79 - HA ILE 79 14.286% * 68.3396% (0.98 10.00 6.69 163.98) = 68.340% kept
T QG2 THR 10 - HA ILE 79 14.286% * 23.7284% (0.34 10.00 3.44 60.82) = 23.728% kept
QD1 LEU 57 - HA ILE 79 14.286% * 2.5825% (0.98 1.00 0.76 0.02) = 2.583% kept
QG2 VAL 73 - HA ILE 79 14.286% * 2.4024% (0.97 1.00 0.71 5.83) = 2.402% kept
QG1 VAL 82 - HA ILE 79 14.286% * 1.7490% (0.64 1.00 0.78 1.83) = 1.749% kept
QG2 VAL 4 - HA ILE 79 14.286% * 1.1874% (0.98 1.00 0.35 0.02) = 1.187% kept
QD2 LEU 35 - HA ILE 79 14.286% * 0.0106% (0.15 1.00 0.02 0.02) = 0.011%
Peak 103 (4.95, 4.95, 58.05 ppm):
1 diagonal assignment:
* HA ILE 48 - HA ILE 48 (0.97) kept
Peak 104 (2.15, 4.95, 58.05 ppm):
4 chemical-shift based assignments, quality = 0.804, support = 5.41, residual support = 184.4:
O T HB ILE 48 - HA ILE 48 25.000% * 99.6618% (0.81 10.0 10.00 5.43 185.03) = 99.662% kept
T QG GLU- 101 - HA ILE 48 25.000% * 0.2361% (0.19 1.0 10.00 0.02 0.02) = 0.236%
HB2 GLU- 36 - HA ILE 48 25.000% * 0.0724% (0.59 1.0 1.00 0.02 0.02) = 0.072%
QG GLU- 98 - HA ILE 48 25.000% * 0.0298% (0.24 1.0 1.00 0.02 0.02) = 0.030%
Peak 105 (1.29, 4.95, 58.05 ppm):
11 chemical-shift based assignments, quality = 0.828, support = 4.26, residual support = 80.8:
O T HG12 ILE 48 - HA ILE 48 9.091% * 36.3381% (0.93 10.0 10.00 5.43 185.03) = 36.338% kept
T QG LYS+ 21 - HA ILE 48 9.091% * 35.6185% (0.91 1.0 10.00 2.69 22.04) = 35.619% kept
T HB3 LYS+ 21 - HA ILE 48 9.091% * 24.3581% (0.62 1.0 10.00 4.97 22.04) = 24.358% kept
QG2 THR 10 - HA ILE 48 9.091% * 3.0489% (0.40 1.0 1.00 3.93 11.32) = 3.049% kept
T QG LYS+ 92 - HA ILE 48 9.091% * 0.3691% (0.95 1.0 10.00 0.02 0.02) = 0.369%
T QG LYS+ 99 - HA ILE 48 9.091% * 0.1833% (0.47 1.0 10.00 0.02 0.02) = 0.183%
HB3 LEU 31 - HA ILE 48 9.091% * 0.0315% (0.81 1.0 1.00 0.02 0.87) = 0.031%
HG13 ILE 79 - HA ILE 48 9.091% * 0.0183% (0.47 1.0 1.00 0.02 0.02) = 0.018%
QB ALA 116 - HA ILE 48 9.091% * 0.0155% (0.40 1.0 1.00 0.02 0.02) = 0.015%
HB3 LYS+ 58 - HA ILE 48 9.091% * 0.0129% (0.33 1.0 1.00 0.02 1.60) = 0.013%
HG2 LYS+ 20 - HA ILE 48 9.091% * 0.0058% (0.15 1.0 1.00 0.02 2.37) = 0.006%
Peak 106 (0.65, 4.95, 58.05 ppm):
5 chemical-shift based assignments, quality = 0.882, support = 6.44, residual support = 175.6:
T QD1 ILE 48 - HA ILE 48 20.000% * 94.6293% (0.91 10.00 6.63 185.03) = 94.629% kept
QG2 THR 10 - HA ILE 48 20.000% * 4.2034% (0.21 1.00 3.93 11.32) = 4.203% kept
QD1 LEU 31 - HA ILE 48 20.000% * 1.0829% (0.81 1.00 0.26 0.87) = 1.083% kept
QG1 VAL 4 - HA ILE 48 20.000% * 0.0566% (0.55 1.00 0.02 0.02) = 0.057%
QB ALA 24 - HA ILE 48 20.000% * 0.0278% (0.27 1.00 0.02 0.02) = 0.028%
Peak 108 (1.18, 4.95, 58.05 ppm):
7 chemical-shift based assignments, quality = 0.7, support = 5.05, residual support = 151.7:
O T HG13 ILE 48 - HA ILE 48 14.286% * 80.9861% (0.70 10.0 10.00 5.43 185.03) = 80.986% kept
QG2 THR 10 - HA ILE 48 14.286% * 16.4347% (0.72 1.0 1.00 3.93 11.32) = 16.435% kept
HB3 LEU 57 - HA ILE 48 14.286% * 1.5781% (0.84 1.0 1.00 0.33 1.70) = 1.578% kept
T HG2 ARG+ 74 - HA ILE 48 14.286% * 0.7215% (0.62 1.0 10.00 0.02 0.02) = 0.721%
QG LYS+ 118 - HA ILE 48 14.286% * 0.1030% (0.89 1.0 1.00 0.02 0.02) = 0.103%
QG2 THR 42 - HA ILE 48 14.286% * 0.1000% (0.87 1.0 1.00 0.02 0.02) = 0.100%
QG2 THR 111 - HA ILE 48 14.286% * 0.0766% (0.66 1.0 1.00 0.02 0.02) = 0.077%
Peak 109 (0.74, 4.95, 58.05 ppm):
4 chemical-shift based assignments, quality = 0.915, support = 5.76, residual support = 165.6:
O T QG2 ILE 48 - HA ILE 48 25.000% * 88.8598% (0.96 10.0 10.00 6.12 185.03) = 88.860% kept
QG2 THR 10 - HA ILE 48 25.000% * 7.4419% (0.41 1.0 1.00 3.93 11.32) = 7.442% kept
QD1 LEU 61 - HA ILE 48 25.000% * 2.6558% (0.70 1.0 1.00 0.82 13.12) = 2.656% kept
QD2 LEU 35 - HA ILE 48 25.000% * 1.0425% (0.95 1.0 1.00 0.24 0.78) = 1.043% kept
Peak 110 (0.74, 0.74, 59.99 ppm):
1 diagonal assignment:
* QG2 ILE 48 - QG2 ILE 48 (1.00) kept
Peak 111 (0.64, 0.74, 59.99 ppm):
5 chemical-shift based assignments, quality = 0.6, support = 5.88, residual support = 144.5:
T QD1 ILE 48 - QG2 ILE 48 20.000% * 76.7749% (0.73 10.00 6.75 185.03) = 76.775% kept
T QG2 THR 10 - QG2 ILE 48 20.000% * 21.3035% (0.20 10.00 3.27 11.32) = 21.303% kept
QG1 VAL 4 - QG2 ILE 48 20.000% * 0.8446% (0.84 1.00 0.19 0.02) = 0.845%
QD1 LEU 31 - QG2 ILE 48 20.000% * 0.8266% (0.57 1.00 0.28 0.87) = 0.827%
QB ALA 24 - QG2 ILE 48 20.000% * 0.2504% (0.53 1.00 0.09 0.02) = 0.250%
Peak 112 (1.19, 0.74, 59.99 ppm):
7 chemical-shift based assignments, quality = 0.872, support = 4.53, residual support = 111.0:
O HG13 ILE 48 - QG2 ILE 48 14.286% * 57.4492% (1.00 10.0 1.00 5.51 185.03) = 57.449% kept
T QG2 THR 10 - QG2 ILE 48 14.286% * 41.1038% (0.71 1.0 10.00 3.27 11.32) = 41.104% kept
HB3 LEU 57 - QG2 ILE 48 14.286% * 1.3179% (0.38 1.0 1.00 1.22 1.70) = 1.318% kept
QG2 THR 42 - QG2 ILE 48 14.286% * 0.0532% (0.92 1.0 1.00 0.02 0.02) = 0.053%
QG LYS+ 118 - QG2 ILE 48 14.286% * 0.0516% (0.90 1.0 1.00 0.02 0.02) = 0.052%
QG2 THR 111 - QG2 ILE 48 14.286% * 0.0128% (0.22 1.0 1.00 0.02 0.02) = 0.013%
HG2 ARG+ 74 - QG2 ILE 48 14.286% * 0.0114% (0.20 1.0 1.00 0.02 0.02) = 0.011%
Peak 113 (1.29, 0.74, 59.99 ppm):
11 chemical-shift based assignments, quality = 0.788, support = 4.52, residual support = 120.7:
O HG12 ILE 48 - QG2 ILE 48 9.091% * 62.5100% (0.97 10.0 1.00 5.51 185.03) = 62.510% kept
T QG2 THR 10 - QG2 ILE 48 9.091% * 26.6853% (0.41 1.0 10.00 3.27 11.32) = 26.685% kept
HB3 LYS+ 21 - QG2 ILE 48 9.091% * 5.4571% (0.65 1.0 1.00 2.60 22.04) = 5.457% kept
QG LYS+ 21 - QG2 ILE 48 9.091% * 3.7364% (0.95 1.0 1.00 1.22 22.04) = 3.736% kept
HB3 LYS+ 58 - QG2 ILE 48 9.091% * 1.1102% (0.34 1.0 1.00 1.00 1.60) = 1.110% kept
T HG13 ILE 79 - QG2 ILE 48 9.091% * 0.3153% (0.49 1.0 10.00 0.02 0.02) = 0.315%
QG LYS+ 92 - QG2 ILE 48 9.091% * 0.0635% (0.98 1.0 1.00 0.02 0.02) = 0.063%
HB3 LEU 31 - QG2 ILE 48 9.091% * 0.0541% (0.84 1.0 1.00 0.02 0.87) = 0.054%
QG LYS+ 99 - QG2 ILE 48 9.091% * 0.0315% (0.49 1.0 1.00 0.02 0.02) = 0.032%
QB ALA 116 - QG2 ILE 48 9.091% * 0.0266% (0.41 1.0 1.00 0.02 0.02) = 0.027%
HG2 LYS+ 20 - QG2 ILE 48 9.091% * 0.0100% (0.15 1.0 1.00 0.02 2.37) = 0.010%
Peak 114 (2.16, 0.74, 59.99 ppm):
10 chemical-shift based assignments, quality = 0.988, support = 5.49, residual support = 184.4:
O T HB ILE 48 - QG2 ILE 48 10.000% * 99.6756% (0.99 10.0 10.00 5.51 185.03) = 99.676% kept
HB2 GLU- 36 - QG2 ILE 48 10.000% * 0.0872% (0.87 1.0 1.00 0.02 0.02) = 0.087%
QG GLU- 98 - QG2 ILE 48 10.000% * 0.0490% (0.49 1.0 1.00 0.02 0.02) = 0.049%
QG GLU- 101 - QG2 ILE 48 10.000% * 0.0413% (0.41 1.0 1.00 0.02 0.02) = 0.041%
HB2 LEU 68 - QG2 ILE 48 10.000% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.031%
HG3 GLU- 19 - QG2 ILE 48 10.000% * 0.0310% (0.31 1.0 1.00 0.02 0.83) = 0.031%
HB2 MET 26 - QG2 ILE 48 10.000% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.022%
QG GLU- 89 - QG2 ILE 48 10.000% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.022%
HG LEU 68 - QG2 ILE 48 10.000% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.022%
HG2 GLU- 3 - QG2 ILE 48 10.000% * 0.0176% (0.18 1.0 1.00 0.02 1.33) = 0.018%
Peak 115 (4.95, 0.74, 59.99 ppm):
3 chemical-shift based assignments, quality = 0.995, support = 5.84, residual support = 175.8:
O T HA ILE 48 - QG2 ILE 48 33.333% * 94.9404% (1.00 10.0 10.00 6.12 185.03) = 94.940% kept
HA GLU- 19 - QG2 ILE 48 33.333% * 2.9359% (0.97 1.0 1.00 0.64 0.83) = 2.936% kept
HA ASP- 6 - QG2 ILE 48 33.333% * 2.1237% (0.80 1.0 1.00 0.56 4.09) = 2.124% kept
Peak 116 (0.84, 0.84, 59.34 ppm):
2 diagonal assignments:
* QG2 ILE 9 - QG2 ILE 9 (0.75) kept
QG2 ILE 79 - QG2 ILE 79 (0.27) kept
Peak 117 (0.83, 0.83, 59.02 ppm):
2 diagonal assignments:
* QG2 ILE 79 - QG2 ILE 79 (0.89) kept
QG2 ILE 9 - QG2 ILE 9 (0.13) kept
Peak 118 (1.27, 0.83, 59.02 ppm):
24 chemical-shift based assignments, quality = 0.611, support = 4.59, residual support = 99.2:
O T HG13 ILE 79 - QG2 ILE 79 4.167% * 49.3282% (0.85 10.0 10.00 5.71 163.98) = 49.328% kept
T QG2 THR 10 - QG2 ILE 79 4.167% * 26.3750% (0.45 1.0 10.00 4.99 60.82) = 26.375% kept
T HB3 LYS+ 58 - QG2 ILE 79 4.167% * 9.3095% (0.22 1.0 10.00 1.44 0.79) = 9.309% kept
T QG2 THR 10 - QG2 ILE 9 4.167% * 5.1563% (0.09 1.0 10.00 4.00 39.04) = 5.156% kept
HG LEU 50 - QG2 ILE 79 4.167% * 3.7246% (0.85 1.0 1.00 1.51 4.27) = 3.725% kept
T HB3 LYS+ 58 - QG2 ILE 9 4.167% * 2.3119% (0.04 1.0 10.00 1.83 2.42) = 2.312% kept
T HG LEU 50 - QG2 ILE 9 4.167% * 1.3095% (0.17 1.0 10.00 0.27 0.53) = 1.310% kept
HB3 LEU 31 - QG2 ILE 79 4.167% * 1.0326% (0.54 1.0 1.00 0.66 0.02) = 1.033% kept
HG LEU 31 - QG2 ILE 79 4.167% * 1.0083% (0.69 1.0 1.00 0.50 0.02) = 1.008% kept
T HB3 LEU 61 - QG2 ILE 79 4.167% * 0.1372% (0.24 1.0 10.00 0.02 0.02) = 0.137%
T HG13 ILE 79 - QG2 ILE 9 4.167% * 0.0964% (0.17 1.0 10.00 0.02 34.20) = 0.096%
QB ALA 116 - QG2 ILE 79 4.167% * 0.0520% (0.89 1.0 1.00 0.02 0.02) = 0.052%
QG LYS+ 99 - QG2 ILE 79 4.167% * 0.0493% (0.85 1.0 1.00 0.02 0.02) = 0.049%
T HB3 LEU 61 - QG2 ILE 9 4.167% * 0.0268% (0.05 1.0 10.00 0.02 0.02) = 0.027%
QG LYS+ 21 - QG2 ILE 79 4.167% * 0.0226% (0.39 1.0 1.00 0.02 0.02) = 0.023%
QB ALA 116 - QG2 ILE 9 4.167% * 0.0102% (0.17 1.0 1.00 0.02 0.02) = 0.010%
QG LYS+ 99 - QG2 ILE 9 4.167% * 0.0096% (0.17 1.0 1.00 0.02 0.02) = 0.010%
QG LYS+ 92 - QG2 ILE 79 4.167% * 0.0096% (0.17 1.0 1.00 0.02 0.02) = 0.010%
HG12 ILE 48 - QG2 ILE 79 4.167% * 0.0085% (0.15 1.0 1.00 0.02 0.02) = 0.008%
HG LEU 31 - QG2 ILE 9 4.167% * 0.0078% (0.13 1.0 1.00 0.02 0.14) = 0.008%
HB3 LEU 31 - QG2 ILE 9 4.167% * 0.0061% (0.10 1.0 1.00 0.02 0.14) = 0.006%
QG LYS+ 21 - QG2 ILE 9 4.167% * 0.0044% (0.08 1.0 1.00 0.02 0.96) = 0.004%
QG LYS+ 92 - QG2 ILE 9 4.167% * 0.0019% (0.03 1.0 1.00 0.02 0.02) = 0.002%
HG12 ILE 48 - QG2 ILE 9 4.167% * 0.0017% (0.03 1.0 1.00 0.02 0.02) = 0.002%
Peak 119 (1.50, 1.50, 27.95 ppm):
1 diagonal assignment:
* HG12 ILE 9 - HG12 ILE 9 (0.74) kept
Peak 120 (1.44, 1.44, 27.95 ppm):
3 diagonal assignments:
* HG13 ILE 9 - HG13 ILE 9 (0.74) kept
HG2 ARG+ 78 - HG2 ARG+ 78 (0.20) kept
HG12 ILE 79 - HG12 ILE 79 (0.11) kept
Peak 121 (1.47, 1.47, 27.95 ppm):
3 diagonal assignments:
* HG12 ILE 79 - HG12 ILE 79 (0.96) kept
HG13 ILE 9 - HG13 ILE 9 (0.09) kept
HG2 ARG+ 78 - HG2 ARG+ 78 (0.04) kept
Peak 122 (1.19, 1.19, 26.66 ppm):
2 diagonal assignments:
* HG13 ILE 48 - HG13 ILE 48 (0.75) kept
HG2 ARG+ 74 - HG2 ARG+ 74 (0.05) kept
Peak 123 (1.30, 1.30, 26.66 ppm):
1 diagonal assignment:
* HG12 ILE 48 - HG12 ILE 48 (0.75) kept
Peak 124 (3.56, 3.56, 45.10 ppm):
1 diagonal assignment:
* HA2 GLY 25 - HA2 GLY 25 (0.57) kept
Peak 126 (4.08, 4.08, 45.10 ppm):
1 diagonal assignment:
* HA1 GLY 25 - HA1 GLY 25 (0.61) kept
Peak 128 (3.56, 4.08, 45.10 ppm):
2 chemical-shift based assignments, quality = 0.579, support = 2.35, residual support = 16.9:
O T HA2 GLY 25 - HA1 GLY 25 50.000% * 96.9713% (0.59 10.0 10.00 2.30 16.82) = 96.971% kept
HA ALA 24 - HA1 GLY 25 50.000% * 3.0287% (0.09 1.0 1.00 3.91 19.84) = 3.029% kept
Peak 129 (4.08, 3.56, 45.10 ppm):
6 chemical-shift based assignments, quality = 0.591, support = 2.29, residual support = 16.8:
O T HA1 GLY 25 - HA2 GLY 25 16.667% * 99.7088% (0.59 10.0 10.00 2.30 16.82) = 99.709% kept
HB2 SER 45 - HA2 GLY 25 16.667% * 0.0896% (0.53 1.0 1.00 0.02 0.02) = 0.090%
HB THR 106 - HA2 GLY 25 16.667% * 0.0606% (0.36 1.0 1.00 0.02 0.02) = 0.061%
HA LYS+ 120 - HA2 GLY 25 16.667% * 0.0566% (0.34 1.0 1.00 0.02 0.02) = 0.057%
HA THR 106 - HA2 GLY 25 16.667% * 0.0566% (0.34 1.0 1.00 0.02 0.02) = 0.057%
HA1 GLY 40 - HA2 GLY 25 16.667% * 0.0278% (0.17 1.0 1.00 0.02 0.02) = 0.028%
Peak 131 (4.05, 4.05, 46.07 ppm):
1 diagonal assignment:
* HA1 GLY 40 - HA1 GLY 40 (0.97) kept
Peak 132 (3.75, 3.75, 46.07 ppm):
1 diagonal assignment:
* HA2 GLY 40 - HA2 GLY 40 (1.00) kept
Peak 133 (3.76, 3.76, 46.40 ppm):
2 diagonal assignments:
* HA2 GLY 53 - HA2 GLY 53 (0.72) kept
HA2 GLY 40 - HA2 GLY 40 (0.10) kept
Peak 134 (4.01, 4.01, 46.40 ppm):
1 diagonal assignment:
* HA1 GLY 53 - HA1 GLY 53 (0.72) kept
Peak 135 (4.40, 4.40, 44.13 ppm):
1 diagonal assignment:
* HA1 GLY 59 - HA1 GLY 59 (0.91) kept
Peak 136 (3.68, 3.68, 44.13 ppm):
1 diagonal assignment:
* HA2 GLY 59 - HA2 GLY 59 (0.88) kept
Peak 137 (3.68, 4.40, 44.13 ppm):
2 chemical-shift based assignments, quality = 0.845, support = 2.67, residual support = 19.5:
O T HA2 GLY 59 - HA1 GLY 59 50.000% * 99.9191% (0.85 10.0 10.00 2.68 19.48) = 99.919% kept
HA VAL 43 - HA1 GLY 59 50.000% * 0.0809% (0.68 1.0 1.00 0.02 0.02) = 0.081%
Peak 138 (4.40, 3.68, 44.13 ppm):
10 chemical-shift based assignments, quality = 0.796, support = 3.06, residual support = 25.3:
O T HA1 GLY 59 - HA2 GLY 59 10.000% * 85.1479% (0.86 10.0 10.00 2.68 19.48) = 85.148% kept
HA LYS+ 58 - HA2 GLY 59 10.000% * 10.8636% (0.32 1.0 1.00 6.91 79.12) = 10.864% kept
HA GLN 56 - HA2 GLY 59 10.000% * 3.6254% (0.88 1.0 1.00 0.83 2.18) = 3.625% kept
HA ASP- 70 - HA2 GLY 59 10.000% * 0.0770% (0.78 1.0 1.00 0.02 0.02) = 0.077%
HA ASP- 30 - HA2 GLY 59 10.000% * 0.0705% (0.71 1.0 1.00 0.02 0.02) = 0.070%
HB THR 42 - HA2 GLY 59 10.000% * 0.0597% (0.60 1.0 1.00 0.02 0.02) = 0.060%
HA ARG+ 110 - HA2 GLY 59 10.000% * 0.0449% (0.45 1.0 1.00 0.02 0.02) = 0.045%
HA SER 113 - HA2 GLY 59 10.000% * 0.0449% (0.45 1.0 1.00 0.02 0.02) = 0.045%
HA SER 103 - HA2 GLY 59 10.000% * 0.0346% (0.35 1.0 1.00 0.02 0.02) = 0.035%
HA TYR 107 - HA2 GLY 59 10.000% * 0.0315% (0.32 1.0 1.00 0.02 0.02) = 0.031%
Peak 139 (3.47, 3.47, 45.10 ppm):
1 diagonal assignment:
* HA2 GLY 72 - HA2 GLY 72 (0.57) kept
Peak 140 (4.13, 4.13, 45.10 ppm):
1 diagonal assignment:
* HA1 GLY 72 - HA1 GLY 72 (0.57) kept
Peak 141 (4.14, 3.47, 45.10 ppm):
6 chemical-shift based assignments, quality = 0.593, support = 2.12, residual support = 19.4:
O T HA1 GLY 72 - HA2 GLY 72 16.667% * 99.7600% (0.59 10.0 10.00 2.13 19.42) = 99.760% kept
HA ARG+ 115 - HA2 GLY 72 16.667% * 0.0944% (0.56 1.0 1.00 0.02 0.02) = 0.094%
HA LYS+ 119 - HA2 GLY 72 16.667% * 0.0685% (0.41 1.0 1.00 0.02 0.02) = 0.069%
HA LYS+ 34 - HA2 GLY 72 16.667% * 0.0374% (0.22 1.0 1.00 0.02 0.02) = 0.037%
HA VAL 84 - HA2 GLY 72 16.667% * 0.0222% (0.13 1.0 1.00 0.02 0.02) = 0.022%
HA GLU- 98 - HA2 GLY 72 16.667% * 0.0175% (0.10 1.0 1.00 0.02 0.02) = 0.017%
Peak 142 (3.47, 4.13, 45.10 ppm):
1 chemical-shift based assignment, quality = 0.573, support = 2.13, residual support = 19.4:
O T HA2 GLY 72 - HA1 GLY 72 100.000% *100.0000% (0.57 10.0 10.00 2.13 19.42) = 100.000% kept
Peak 143 (4.20, 4.20, 45.75 ppm):
1 diagonal assignment:
* HA1 GLY 76 - HA1 GLY 76 (0.98) kept
Peak 144 (3.92, 3.92, 45.75 ppm):
3 diagonal assignments:
* HA2 GLY 76 - HA2 GLY 76 (0.99) kept
QA GLY 86 - QA GLY 86 (0.57) kept
QA GLY 87 - QA GLY 87 (0.03) kept
Peak 147 (3.92, 4.20, 45.75 ppm):
7 chemical-shift based assignments, quality = 0.96, support = 2.38, residual support = 17.9:
O T HA2 GLY 76 - HA1 GLY 76 14.286% * 98.5471% (0.97 10.0 10.00 2.41 18.14) = 98.547% kept
T QA GLY 86 - HA1 GLY 76 14.286% * 0.9281% (0.92 1.0 10.00 0.02 0.02) = 0.928%
T QA GLY 87 - HA1 GLY 76 14.286% * 0.3103% (0.31 1.0 10.00 0.02 0.02) = 0.310%
HD3 PRO 23 - HA1 GLY 76 14.286% * 0.0996% (0.98 1.0 1.00 0.02 0.02) = 0.100%
HB3 SER 27 - HA1 GLY 76 14.286% * 0.0650% (0.64 1.0 1.00 0.02 0.02) = 0.065%
HA GLU- 36 - HA1 GLY 76 14.286% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.034%
HA VAL 38 - HA1 GLY 76 14.286% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.016%
Peak 148 (4.20, 3.92, 45.75 ppm):
33 chemical-shift based assignments, quality = 0.917, support = 2.45, residual support = 19.1:
O T HA1 GLY 76 - HA2 GLY 76 3.030% * 87.6153% (0.98 10.0 10.00 2.41 18.14) = 87.615% kept
HA THR 85 - QA GLY 86 3.030% * 8.2912% (0.57 1.0 1.00 3.25 29.58) = 8.291% kept
HB THR 85 - QA GLY 86 3.030% * 2.6703% (0.23 1.0 1.00 2.56 29.58) = 2.670% kept
T HA1 GLY 76 - QA GLY 86 3.030% * 0.6060% (0.68 1.0 10.00 0.02 0.02) = 0.606%
T HA1 GLY 76 - QA GLY 87 3.030% * 0.1025% (0.12 1.0 10.00 0.02 0.02) = 0.103%
HA THR 2 - HA2 GLY 76 3.030% * 0.0882% (0.99 1.0 1.00 0.02 0.02) = 0.088%
HA THR 85 - HA2 GLY 76 3.030% * 0.0738% (0.83 1.0 1.00 0.02 0.02) = 0.074%
HA THR 2 - QA GLY 86 3.030% * 0.0610% (0.69 1.0 1.00 0.02 0.02) = 0.061%
HA LYS+ 99 - HA2 GLY 76 3.030% * 0.0607% (0.68 1.0 1.00 0.02 0.02) = 0.061%
HB THR 2 - HA2 GLY 76 3.030% * 0.0607% (0.68 1.0 1.00 0.02 0.02) = 0.061%
HA LYS+ 92 - HA2 GLY 76 3.030% * 0.0607% (0.68 1.0 1.00 0.02 0.02) = 0.061%
HB THR 2 - QA GLY 86 3.030% * 0.0420% (0.47 1.0 1.00 0.02 0.02) = 0.042%
HA LYS+ 92 - QA GLY 86 3.030% * 0.0420% (0.47 1.0 1.00 0.02 0.02) = 0.042%
HA LYS+ 99 - QA GLY 86 3.030% * 0.0420% (0.47 1.0 1.00 0.02 0.02) = 0.042%
HB THR 85 - HA2 GLY 76 3.030% * 0.0302% (0.34 1.0 1.00 0.02 0.02) = 0.030%
HA ALA 116 - HA2 GLY 76 3.030% * 0.0197% (0.22 1.0 1.00 0.02 0.02) = 0.020%
HA GLU- 3 - HA2 GLY 76 3.030% * 0.0136% (0.15 1.0 1.00 0.02 0.02) = 0.014%
HA LEU 37 - HA2 GLY 76 3.030% * 0.0136% (0.15 1.0 1.00 0.02 0.02) = 0.014%
HA GLU- 89 - HA2 GLY 76 3.030% * 0.0136% (0.15 1.0 1.00 0.02 0.02) = 0.014%
HA ALA 116 - QA GLY 86 3.030% * 0.0136% (0.15 1.0 1.00 0.02 0.02) = 0.014%
HA THR 2 - QA GLY 87 3.030% * 0.0103% (0.12 1.0 1.00 0.02 0.02) = 0.010%
HA GLU- 3 - QA GLY 86 3.030% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.009%
HA GLU- 89 - QA GLY 86 3.030% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.009%
HA LEU 37 - QA GLY 86 3.030% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.009%
HA THR 85 - QA GLY 87 3.030% * 0.0086% (0.10 1.0 1.00 0.02 2.83) = 0.009%
HB THR 2 - QA GLY 87 3.030% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.007%
HA LYS+ 99 - QA GLY 87 3.030% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.007%
HA LYS+ 92 - QA GLY 87 3.030% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.007%
HB THR 85 - QA GLY 87 3.030% * 0.0035% (0.04 1.0 1.00 0.02 2.83) = 0.004%
HA ALA 116 - QA GLY 87 3.030% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.002%
HA GLU- 3 - QA GLY 87 3.030% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002%
HA GLU- 89 - QA GLY 87 3.030% * 0.0016% (0.02 1.0 1.00 0.02 0.43) = 0.002%
HA LEU 37 - QA GLY 87 3.030% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.002%
Peak 149 (3.75, 4.05, 46.07 ppm):
2 chemical-shift based assignments, quality = 0.943, support = 2.92, residual support = 24.0:
O T HA2 GLY 40 - HA1 GLY 40 50.000% * 99.9330% (0.94 10.0 10.00 2.92 23.98) = 99.933% kept
HA2 GLY 53 - HA1 GLY 40 50.000% * 0.0670% (0.63 1.0 1.00 0.02 0.02) = 0.067%
Peak 150 (4.05, 3.75, 46.07 ppm):
5 chemical-shift based assignments, quality = 0.996, support = 2.91, residual support = 23.9:
O T HA1 GLY 40 - HA2 GLY 40 20.000% * 99.7708% (1.00 10.0 10.00 2.92 23.98) = 99.771% kept
HB THR 106 - HA2 GLY 40 20.000% * 0.0833% (0.83 1.0 1.00 0.02 0.02) = 0.083%
HD2 PRO 23 - HA2 GLY 40 20.000% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.069%
HB2 SER 45 - HA2 GLY 40 20.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052%
HA1 GLY 25 - HA2 GLY 40 20.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025%
Peak 151 (3.53, 3.53, 45.10 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 152 (3.53, 3.53, 46.72 ppm):
1 diagonal assignment:
* HA2 GLY 64 - HA2 GLY 64 (0.91) kept
Peak 153 (3.84, 3.84, 46.72 ppm):
1 diagonal assignment:
* HA1 GLY 64 - HA1 GLY 64 (0.91) kept
Peak 154 (3.84, 3.53, 46.72 ppm):
8 chemical-shift based assignments, quality = 0.901, support = 2.53, residual support = 16.5:
O T HA1 GLY 64 - HA2 GLY 64 12.500% * 99.3207% (0.91 10.0 10.00 2.54 16.62) = 99.321% kept
HD2 PRO 17 - HA2 GLY 64 12.500% * 0.4059% (0.81 1.0 1.00 0.09 0.02) = 0.406%
QB SER 103 - HA2 GLY 64 12.500% * 0.0940% (0.86 1.0 1.00 0.02 0.02) = 0.094%
QB SER 113 - HA2 GLY 64 12.500% * 0.0830% (0.76 1.0 1.00 0.02 0.02) = 0.083%
HA LEU 31 - HA2 GLY 64 12.500% * 0.0483% (0.44 1.0 1.00 0.02 0.02) = 0.048%
QB SER 95 - HA2 GLY 64 12.500% * 0.0174% (0.16 1.0 1.00 0.02 0.32) = 0.017%
HB THR 41 - HA2 GLY 64 12.500% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.017%
HA VAL 39 - HA2 GLY 64 12.500% * 0.0134% (0.12 1.0 1.00 0.02 0.02) = 0.013%
Peak 155 (3.53, 3.84, 46.72 ppm):
1 chemical-shift based assignment, quality = 0.912, support = 2.54, residual support = 16.6:
O T HA2 GLY 64 - HA1 GLY 64 100.000% *100.0000% (0.91 10.0 10.00 2.54 16.62) = 100.000% kept
Peak 156 (3.76, 4.01, 46.40 ppm):
2 chemical-shift based assignments, quality = 0.715, support = 1.99, residual support = 14.7:
O T HA2 GLY 53 - HA1 GLY 53 50.000% * 99.3850% (0.72 10.0 10.00 2.00 14.75) = 99.385% kept
T HA2 GLY 40 - HA1 GLY 53 50.000% * 0.6150% (0.45 1.0 10.00 0.02 0.02) = 0.615%
Peak 157 (4.01, 3.76, 46.40 ppm):
6 chemical-shift based assignments, quality = 0.664, support = 1.99, residual support = 14.7:
O T HA1 GLY 53 - HA2 GLY 53 16.667% * 99.5040% (0.67 10.0 10.00 2.00 14.75) = 99.504% kept
T HA1 GLY 53 - HA2 GLY 40 16.667% * 0.2678% (0.18 1.0 10.00 0.02 0.02) = 0.268%
HA VAL 97 - HA2 GLY 53 16.667% * 0.0935% (0.63 1.0 1.00 0.02 0.02) = 0.094%
HA VAL 114 - HA2 GLY 53 16.667% * 0.0863% (0.58 1.0 1.00 0.02 0.02) = 0.086%
HA VAL 97 - HA2 GLY 40 16.667% * 0.0252% (0.17 1.0 1.00 0.02 0.02) = 0.025%
HA VAL 114 - HA2 GLY 40 16.667% * 0.0232% (0.16 1.0 1.00 0.02 0.02) = 0.023%
Peak 158 (3.95, 3.95, 45.43 ppm):
3 diagonal assignments:
* QA GLY 87 - QA GLY 87 (0.89) kept
QA GLY 86 - QA GLY 86 (0.17) kept
HA2 GLY 76 - HA2 GLY 76 (0.02) kept
Peak 159 (3.93, 3.93, 45.75 ppm):
3 diagonal assignments:
* QA GLY 86 - QA GLY 86 (0.82) kept
HA2 GLY 76 - HA2 GLY 76 (0.69) kept
QA GLY 87 - QA GLY 87 (0.14) kept
Peak 160 (3.87, 3.87, 45.75 ppm):
1 diagonal assignment:
* HA1 GLY 108 - HA1 GLY 108 (0.82) kept
Peak 161 (3.80, 3.80, 45.75 ppm):
1 diagonal assignment:
* HA2 GLY 108 - HA2 GLY 108 (0.82) kept
Peak 162 (3.87, 3.80, 45.75 ppm):
10 chemical-shift based assignments, quality = 0.815, support = 1.92, residual support = 8.33:
O T HA1 GLY 108 - HA2 GLY 108 10.000% * 99.3391% (0.82 10.0 10.00 1.93 8.39) = 99.339% kept
HB3 SER 67 - HA2 GLY 108 10.000% * 0.0993% (0.82 1.0 1.00 0.02 0.02) = 0.099%
HB3 SER 45 - HA2 GLY 108 10.000% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.096%
HA LEU 68 - HA2 GLY 108 10.000% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.096%
HA VAL 39 - HA2 GLY 108 10.000% * 0.0919% (0.76 1.0 1.00 0.02 0.02) = 0.092%
QB SER 95 - HA2 GLY 108 10.000% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.086%
HB THR 41 - HA2 GLY 108 10.000% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.086%
HA LYS+ 33 - HA2 GLY 108 10.000% * 0.0485% (0.40 1.0 1.00 0.02 0.02) = 0.048%
HA VAL 38 - HA2 GLY 108 10.000% * 0.0409% (0.34 1.0 1.00 0.02 0.02) = 0.041%
HD2 PRO 17 - HA2 GLY 108 10.000% * 0.0154% (0.13 1.0 1.00 0.02 0.02) = 0.015%
Peak 163 (3.80, 3.87, 45.75 ppm):
2 chemical-shift based assignments, quality = 0.82, support = 1.93, residual support = 8.39:
O T HA2 GLY 108 - HA1 GLY 108 50.000% * 99.9691% (0.82 10.0 10.00 1.93 8.39) = 99.969% kept
HA LEU 31 - HA1 GLY 108 50.000% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.031%
Peak 164 (4.68, 4.68, 57.40 ppm):
1 diagonal assignment:
* HA SER 27 - HA SER 27 (0.97) kept
Peak 166 (4.29, 4.68, 57.40 ppm):
6 chemical-shift based assignments, quality = 0.839, support = 3.77, residual support = 48.7:
O T HB2 SER 27 - HA SER 27 16.667% * 99.5923% (0.84 10.0 10.00 3.79 48.87) = 99.592% kept
HA LYS+ 109 - HA SER 27 16.667% * 0.1146% (0.97 1.0 1.00 0.02 0.02) = 0.115%
HA THR 111 - HA SER 27 16.667% * 0.1108% (0.94 1.0 1.00 0.02 0.02) = 0.111%
HB THR 62 - HA SER 27 16.667% * 0.0789% (0.67 1.0 1.00 0.02 0.02) = 0.079%
HA LEU 35 - HA SER 27 16.667% * 0.0604% (0.51 1.0 1.00 0.02 0.91) = 0.060%
HA VAL 82 - HA SER 27 16.667% * 0.0431% (0.36 1.0 1.00 0.02 0.02) = 0.043%
Peak 167 (3.91, 4.68, 57.40 ppm):
6 chemical-shift based assignments, quality = 0.952, support = 4.22, residual support = 45.9:
O T HB3 SER 27 - HA SER 27 16.667% * 93.8378% (0.97 10.0 10.00 4.46 48.87) = 93.838% kept
HA2 GLY 76 - HA SER 27 16.667% * 1.9334% (0.74 1.0 1.00 0.54 0.02) = 1.933% kept
HD3 PRO 23 - HA SER 27 16.667% * 1.9029% (0.71 1.0 1.00 0.56 0.11) = 1.903% kept
HA VAL 38 - HA SER 27 16.667% * 1.1568% (0.59 1.0 1.00 0.41 0.02) = 1.157% kept
HA LYS+ 33 - HA SER 27 16.667% * 1.1306% (0.51 1.0 1.00 0.46 0.02) = 1.131% kept
QA GLY 86 - HA SER 27 16.667% * 0.0386% (0.40 1.0 1.00 0.02 0.02) = 0.039%
Peak 168 (4.53, 4.53, 57.40 ppm):
2 diagonal assignments:
* HA SER 45 - HA SER 45 (0.99) kept
HA TYR 100 - HA TYR 100 (0.13) kept
Peak 169 (4.07, 4.53, 57.40 ppm):
12 chemical-shift based assignments, quality = 0.982, support = 2.94, residual support = 46.7:
O T HB2 SER 45 - HA SER 45 8.333% * 97.7868% (0.99 10.0 10.00 3.00 47.72) = 97.787% kept
HA1 GLY 25 - HA SER 45 8.333% * 1.7948% (0.86 1.0 1.00 0.42 0.02) = 1.795% kept
T HB2 SER 45 - HA TYR 100 8.333% * 0.1722% (0.17 1.0 10.00 0.02 0.02) = 0.172%
HB THR 106 - HA SER 45 8.333% * 0.0848% (0.86 1.0 1.00 0.02 0.02) = 0.085%
HA1 GLY 40 - HA SER 45 8.333% * 0.0514% (0.52 1.0 1.00 0.02 0.02) = 0.051%
HA LYS+ 120 - HA SER 45 8.333% * 0.0302% (0.31 1.0 1.00 0.02 0.02) = 0.030%
HA THR 106 - HA SER 45 8.333% * 0.0302% (0.31 1.0 1.00 0.02 0.02) = 0.030%
HB THR 106 - HA TYR 100 8.333% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015%
HA1 GLY 25 - HA TYR 100 8.333% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.015%
HA1 GLY 40 - HA TYR 100 8.333% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.009%
HA LYS+ 120 - HA TYR 100 8.333% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005%
HA THR 106 - HA TYR 100 8.333% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005%
Peak 170 (3.88, 4.53, 57.40 ppm):
18 chemical-shift based assignments, quality = 0.958, support = 2.99, residual support = 44.0:
O T HB3 SER 45 - HA SER 45 5.556% * 92.2448% (0.99 10.0 10.00 3.22 47.72) = 92.245% kept
T HA VAL 38 - HA SER 45 5.556% * 2.4512% (0.56 1.0 10.00 0.09 0.02) = 2.451% kept
HB3 SER 67 - HA SER 45 5.556% * 2.0648% (0.97 1.0 1.00 0.46 0.02) = 2.065% kept
HA LYS+ 33 - HA SER 45 5.556% * 1.9000% (0.64 1.0 1.00 0.64 0.59) = 1.900% kept
T HB THR 41 - HA SER 45 5.556% * 0.6698% (0.72 1.0 10.00 0.02 1.88) = 0.670%
T HB3 SER 45 - HA TYR 100 5.556% * 0.1624% (0.17 1.0 10.00 0.02 0.02) = 0.162%
HA LEU 68 - HA SER 45 5.556% * 0.0922% (0.99 1.0 1.00 0.02 0.02) = 0.092%
T HA VAL 38 - HA TYR 100 5.556% * 0.0920% (0.10 1.0 10.00 0.02 0.02) = 0.092%
HA1 GLY 108 - HA SER 45 5.556% * 0.0873% (0.94 1.0 1.00 0.02 0.02) = 0.087%
HA VAL 39 - HA SER 45 5.556% * 0.0739% (0.79 1.0 1.00 0.02 0.02) = 0.074%
QB SER 95 - HA SER 45 5.556% * 0.0670% (0.72 1.0 1.00 0.02 0.02) = 0.067%
HA LEU 68 - HA TYR 100 5.556% * 0.0162% (0.17 1.0 1.00 0.02 0.02) = 0.016%
HB3 SER 67 - HA TYR 100 5.556% * 0.0159% (0.17 1.0 1.00 0.02 0.02) = 0.016%
HA1 GLY 108 - HA TYR 100 5.556% * 0.0154% (0.16 1.0 1.00 0.02 0.02) = 0.015%
HA VAL 39 - HA TYR 100 5.556% * 0.0130% (0.14 1.0 1.00 0.02 0.02) = 0.013%
QB SER 95 - HA TYR 100 5.556% * 0.0118% (0.13 1.0 1.00 0.02 0.02) = 0.012%
HB THR 41 - HA TYR 100 5.556% * 0.0118% (0.13 1.0 1.00 0.02 0.02) = 0.012%
HA LYS+ 33 - HA TYR 100 5.556% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.011%
Peak 172 (4.66, 4.66, 56.43 ppm):
1 diagonal assignment:
* HA SER 67 - HA SER 67 (0.81) kept
Peak 173 (4.35, 4.66, 56.43 ppm):
9 chemical-shift based assignments, quality = 0.717, support = 2.94, residual support = 39.1:
O T HB2 SER 67 - HA SER 67 11.111% * 75.5699% (0.77 10.0 10.00 3.00 41.64) = 75.570% kept
HA LYS+ 66 - HA SER 67 11.111% * 10.6723% (0.52 1.0 1.00 4.13 62.00) = 10.672% kept
HA ASN 29 - HA SER 67 11.111% * 5.5247% (0.59 1.0 1.00 1.90 1.22) = 5.525% kept
HA LYS+ 69 - HA SER 67 11.111% * 4.6217% (0.46 1.0 1.00 2.04 19.40) = 4.622% kept
HA ALA 65 - HA SER 67 11.111% * 3.5181% (0.80 1.0 1.00 0.89 1.81) = 3.518% kept
HA VAL 4 - HA SER 67 11.111% * 0.0452% (0.46 1.0 1.00 0.02 0.02) = 0.045%
HA LYS+ 58 - HA SER 67 11.111% * 0.0199% (0.20 1.0 1.00 0.02 1.07) = 0.020%
HA ASP- 75 - HA SER 67 11.111% * 0.0158% (0.16 1.0 1.00 0.02 0.28) = 0.016%
HA ARG+ 110 - HA SER 67 11.111% * 0.0123% (0.13 1.0 1.00 0.02 0.02) = 0.012%
Peak 174 (3.88, 4.66, 56.43 ppm):
10 chemical-shift based assignments, quality = 0.8, support = 3.68, residual support = 40.6:
O T HB3 SER 67 - HA SER 67 10.000% * 79.6833% (0.81 10.0 10.00 3.41 41.64) = 79.683% kept
HA LEU 68 - HA SER 67 10.000% * 19.4036% (0.79 1.0 1.00 4.97 38.48) = 19.404% kept
HB THR 41 - HA SER 67 10.000% * 0.4325% (0.68 1.0 1.00 0.13 0.02) = 0.432%
T HD2 PRO 17 - HA SER 67 10.000% * 0.1078% (0.11 1.0 10.00 0.02 0.02) = 0.108%
HA1 GLY 108 - HA SER 67 10.000% * 0.0790% (0.80 1.0 1.00 0.02 0.02) = 0.079%
HB3 SER 45 - HA SER 67 10.000% * 0.0781% (0.79 1.0 1.00 0.02 0.02) = 0.078%
HA VAL 39 - HA SER 67 10.000% * 0.0715% (0.73 1.0 1.00 0.02 0.02) = 0.071%
QB SER 95 - HA SER 67 10.000% * 0.0666% (0.68 1.0 1.00 0.02 0.02) = 0.067%
HA LYS+ 33 - HA SER 67 10.000% * 0.0419% (0.43 1.0 1.00 0.02 0.13) = 0.042%
HA VAL 38 - HA SER 67 10.000% * 0.0357% (0.36 1.0 1.00 0.02 0.02) = 0.036%
Peak 175 (4.32, 4.32, 59.66 ppm):
2 diagonal assignments:
* HA SER 95 - HA SER 95 (0.70) kept
HA LYS+ 69 - HA LYS+ 69 (0.26) kept
Peak 177 (4.42, 4.42, 58.69 ppm):
3 diagonal assignments:
HA SER 113 - HA SER 113 (0.80) kept
* HA SER 103 - HA SER 103 (0.65) kept
HA TYR 107 - HA TYR 107 (0.26) kept
Peak 178 (4.41, 4.41, 58.69 ppm):
3 diagonal assignments:
* HA SER 113 - HA SER 113 (0.44) kept
HA SER 103 - HA SER 103 (0.24) kept
HA TYR 107 - HA TYR 107 (0.08) kept
Peak 179 (3.84, 4.41, 58.69 ppm):
24 chemical-shift based assignments, quality = 0.501, support = 1.58, residual support = 4.63:
O QB SER 103 - HA SER 103 4.167% * 62.7875% (0.52 10.0 1.85 4.32) = 62.787% kept
O QB SER 113 - HA SER 113 4.167% * 36.4291% (0.48 10.0 1.15 5.25) = 36.429% kept
QB SER 103 - HA SER 113 4.167% * 0.0979% (0.75 1.0 0.02 0.02) = 0.098%
HD2 PRO 17 - HA SER 113 4.167% * 0.0970% (0.74 1.0 0.02 0.02) = 0.097%
HA1 GLY 64 - HA SER 113 4.167% * 0.0926% (0.71 1.0 0.02 0.02) = 0.093%
HD2 PRO 17 - HA SER 103 4.167% * 0.0672% (0.51 1.0 0.02 0.02) = 0.067%
HA1 GLY 64 - HA SER 103 4.167% * 0.0641% (0.49 1.0 0.02 0.02) = 0.064%
QB SER 113 - HA SER 103 4.167% * 0.0438% (0.33 1.0 0.02 0.02) = 0.044%
HB THR 41 - HA SER 113 4.167% * 0.0302% (0.23 1.0 0.02 0.02) = 0.030%
QB SER 95 - HA SER 113 4.167% * 0.0302% (0.23 1.0 0.02 0.02) = 0.030%
HA LEU 31 - HA SER 113 4.167% * 0.0302% (0.23 1.0 0.02 0.02) = 0.030%
QB SER 103 - HA TYR 107 4.167% * 0.0265% (0.20 1.0 0.02 0.02) = 0.027%
HD2 PRO 17 - HA TYR 107 4.167% * 0.0263% (0.20 1.0 0.02 0.02) = 0.026%
HA1 GLY 64 - HA TYR 107 4.167% * 0.0251% (0.19 1.0 0.02 0.02) = 0.025%
HA VAL 39 - HA SER 113 4.167% * 0.0244% (0.19 1.0 0.02 0.02) = 0.024%
HB THR 41 - HA SER 103 4.167% * 0.0209% (0.16 1.0 0.02 0.02) = 0.021%
HA LEU 31 - HA SER 103 4.167% * 0.0209% (0.16 1.0 0.02 0.02) = 0.021%
QB SER 95 - HA SER 103 4.167% * 0.0209% (0.16 1.0 0.02 0.02) = 0.021%
QB SER 113 - HA TYR 107 4.167% * 0.0172% (0.13 1.0 0.02 0.02) = 0.017%
HA VAL 39 - HA SER 103 4.167% * 0.0169% (0.13 1.0 0.02 0.02) = 0.017%
HA LEU 31 - HA TYR 107 4.167% * 0.0082% (0.06 1.0 0.02 0.02) = 0.008%
HB THR 41 - HA TYR 107 4.167% * 0.0082% (0.06 1.0 0.02 0.02) = 0.008%
QB SER 95 - HA TYR 107 4.167% * 0.0082% (0.06 1.0 0.02 0.02) = 0.008%
HA VAL 39 - HA TYR 107 4.167% * 0.0066% (0.05 1.0 0.02 0.02) = 0.007%
Peak 180 (3.83, 4.41, 58.69 ppm):
15 chemical-shift based assignments, quality = 0.46, support = 1.43, residual support = 4.85:
O QB SER 113 - HA SER 113 6.667% * 59.3439% (0.60 10.0 1.15 5.25) = 59.344% kept
O QB SER 103 - HA SER 103 6.667% * 40.0432% (0.25 10.0 1.85 4.32) = 40.043% kept
HA1 GLY 64 - HA SER 113 6.667% * 0.0861% (0.51 1.0 0.02 0.02) = 0.086%
HA LEU 31 - HA SER 113 6.667% * 0.0861% (0.51 1.0 0.02 0.02) = 0.086%
QB SER 113 - HA SER 103 6.667% * 0.0668% (0.39 1.0 0.02 0.02) = 0.067%
QB SER 103 - HA SER 113 6.667% * 0.0667% (0.39 1.0 0.02 0.02) = 0.067%
HD2 PRO 17 - HA SER 113 6.667% * 0.0584% (0.34 1.0 0.02 0.02) = 0.058%
HA1 GLY 64 - HA SER 103 6.667% * 0.0558% (0.33 1.0 0.02 0.02) = 0.056%
HA LEU 31 - HA SER 103 6.667% * 0.0558% (0.33 1.0 0.02 0.02) = 0.056%
HD2 PRO 17 - HA SER 103 6.667% * 0.0378% (0.22 1.0 0.02 0.02) = 0.038%
QB SER 113 - HA TYR 107 6.667% * 0.0256% (0.15 1.0 0.02 0.02) = 0.026%
HA1 GLY 64 - HA TYR 107 6.667% * 0.0214% (0.13 1.0 0.02 0.02) = 0.021%
HA LEU 31 - HA TYR 107 6.667% * 0.0214% (0.13 1.0 0.02 0.02) = 0.021%
QB SER 103 - HA TYR 107 6.667% * 0.0165% (0.10 1.0 0.02 0.02) = 0.017%
HD2 PRO 17 - HA TYR 107 6.667% * 0.0145% (0.08 1.0 0.02 0.02) = 0.014%
Peak 181 (4.08, 4.08, 23.10 ppm):
1 diagonal assignment:
* HB2 SER 45 - HB2 SER 45 (0.96) kept
Peak 182 (3.88, 3.88, 23.10 ppm):
2 diagonal assignments:
* HB3 SER 45 - HB3 SER 45 (0.93) kept
HA VAL 38 - HA VAL 38 (0.14) kept
Peak 183 (4.08, 3.88, 23.10 ppm):
12 chemical-shift based assignments, quality = 0.871, support = 3.14, residual support = 46.6:
O T HB2 SER 45 - HB3 SER 45 8.333% * 97.7483% (0.89 10.0 10.00 3.22 47.72) = 97.748% kept
HA1 GLY 25 - HA VAL 38 8.333% * 0.9617% (0.19 1.0 1.00 0.90 0.02) = 0.962%
T HB2 SER 45 - HA VAL 38 8.333% * 0.9294% (0.18 1.0 10.00 0.09 0.02) = 0.929%
HA1 GLY 25 - HB3 SER 45 8.333% * 0.1050% (0.96 1.0 1.00 0.02 0.02) = 0.105%
HB THR 106 - HB3 SER 45 8.333% * 0.0685% (0.62 1.0 1.00 0.02 0.02) = 0.069%
HA THR 106 - HB3 SER 45 8.333% * 0.0557% (0.51 1.0 1.00 0.02 0.02) = 0.056%
HA LYS+ 120 - HB3 SER 45 8.333% * 0.0557% (0.51 1.0 1.00 0.02 0.02) = 0.056%
HA1 GLY 40 - HB3 SER 45 8.333% * 0.0327% (0.30 1.0 1.00 0.02 0.02) = 0.033%
HB THR 106 - HA VAL 38 8.333% * 0.0139% (0.13 1.0 1.00 0.02 0.02) = 0.014%
HA LYS+ 120 - HA VAL 38 8.333% * 0.0113% (0.10 1.0 1.00 0.02 0.02) = 0.011%
HA THR 106 - HA VAL 38 8.333% * 0.0113% (0.10 1.0 1.00 0.02 0.02) = 0.011%
HA1 GLY 40 - HA VAL 38 8.333% * 0.0066% (0.06 1.0 1.00 0.02 7.23) = 0.007%
Peak 184 (3.88, 4.08, 23.10 ppm):
10 chemical-shift based assignments, quality = 0.902, support = 3.07, residual support = 45.3:
O T HB3 SER 45 - HB2 SER 45 10.000% * 94.9004% (0.93 10.0 10.00 3.22 47.72) = 94.900% kept
HA LYS+ 33 - HB2 SER 45 10.000% * 2.6919% (0.82 1.0 1.00 0.64 0.59) = 2.692% kept
T HB3 SER 67 - HB2 SER 45 10.000% * 0.8702% (0.85 1.0 10.00 0.02 0.02) = 0.870%
T HA VAL 38 - HB2 SER 45 10.000% * 0.7667% (0.75 1.0 10.00 0.02 0.02) = 0.767%
HA LEU 68 - HB2 SER 45 10.000% * 0.5018% (0.93 1.0 1.00 0.11 0.02) = 0.502%
HA1 GLY 108 - HB2 SER 45 10.000% * 0.0803% (0.78 1.0 1.00 0.02 0.02) = 0.080%
HA VAL 39 - HB2 SER 45 10.000% * 0.0608% (0.59 1.0 1.00 0.02 0.02) = 0.061%
QB SER 95 - HB2 SER 45 10.000% * 0.0528% (0.52 1.0 1.00 0.02 0.02) = 0.053%
HB THR 41 - HB2 SER 45 10.000% * 0.0528% (0.52 1.0 1.00 0.02 1.88) = 0.053%
HB3 SER 27 - HB2 SER 45 10.000% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.022%
Peak 185 (4.29, 4.29, 23.75 ppm):
1 diagonal assignment:
* HB2 SER 27 - HB2 SER 27 (0.85) kept
Peak 186 (3.91, 3.91, 23.75 ppm):
1 diagonal assignment:
* HB3 SER 27 - HB3 SER 27 (1.00) kept
Peak 187 (4.36, 4.36, 24.39 ppm):
1 diagonal assignment:
* HB2 SER 67 - HB2 SER 67 (1.00) kept
Peak 188 (3.88, 3.88, 24.39 ppm):
1 diagonal assignment:
* HB3 SER 67 - HB3 SER 67 (1.00) kept
Peak 189 (3.86, 3.86, 63.87 ppm):
2 diagonal assignments:
* QB SER 95 - QB SER 95 (0.26) kept
QB SER 113 - QB SER 113 (0.04) kept
Peak 190 (3.83, 3.83, 63.87 ppm):
1 diagonal assignment:
* QB SER 113 - QB SER 113 (1.00) kept
Peak 191 (4.04, 4.04, 51.25 ppm):
1 diagonal assignment:
* HD2 PRO 23 - HD2 PRO 23 (0.49) kept
Peak 192 (3.92, 3.92, 51.25 ppm):
1 diagonal assignment:
* HD3 PRO 23 - HD3 PRO 23 (0.49) kept
Peak 193 (3.92, 4.04, 51.25 ppm):
7 chemical-shift based assignments, quality = 0.479, support = 6.04, residual support = 67.8:
O T HD3 PRO 23 - HD2 PRO 23 14.286% * 94.7905% (0.49 10.0 10.00 6.34 71.54) = 94.790% kept
QA GLY 86 - HD2 PRO 23 14.286% * 3.0207% (0.44 1.0 1.00 0.71 0.02) = 3.021% kept
HB3 SER 27 - HD2 PRO 23 14.286% * 1.6249% (0.33 1.0 1.00 0.50 0.11) = 1.625% kept
HA2 GLY 76 - HD2 PRO 23 14.286% * 0.4915% (0.48 1.0 1.00 0.10 0.02) = 0.491%
HA GLU- 36 - HD2 PRO 23 14.286% * 0.0293% (0.15 1.0 1.00 0.02 0.11) = 0.029%
QA GLY 87 - HD2 PRO 23 14.286% * 0.0264% (0.14 1.0 1.00 0.02 0.02) = 0.026%
HA VAL 38 - HD2 PRO 23 14.286% * 0.0166% (0.09 1.0 1.00 0.02 0.02) = 0.017%
Peak 194 (4.04, 3.92, 51.25 ppm):
4 chemical-shift based assignments, quality = 0.482, support = 6.27, residual support = 70.8:
O T HD2 PRO 23 - HD3 PRO 23 25.000% * 98.9788% (0.49 10.0 10.00 6.34 71.54) = 98.979% kept
HA1 GLY 40 - HD3 PRO 23 25.000% * 0.9569% (0.33 1.0 1.00 0.28 0.02) = 0.957%
HB THR 106 - HD3 PRO 23 25.000% * 0.0338% (0.17 1.0 1.00 0.02 0.02) = 0.034%
HA VAL 114 - HD3 PRO 23 25.000% * 0.0305% (0.15 1.0 1.00 0.02 0.02) = 0.031%
Peak 195 (2.33, 4.04, 51.25 ppm):
2 chemical-shift based assignments, quality = 0.338, support = 2.26, residual support = 7.65:
HG2 GLU- 60 - HD2 PRO 23 50.000% * 87.6802% (0.37 2.39 8.60) = 87.680% kept
HG2 GLN 56 - HD2 PRO 23 50.000% * 12.3198% (0.10 1.30 0.88) = 12.320% kept
Peak 196 (2.21, 4.04, 51.25 ppm):
12 chemical-shift based assignments, quality = 0.428, support = 5.4, residual support = 62.3:
O T HG2 PRO 23 - HD2 PRO 23 8.333% * 85.4139% (0.47 10.0 10.00 6.18 71.54) = 85.414% kept
T HB2 MET 26 - HD2 PRO 23 8.333% * 12.6050% (0.15 1.0 10.00 0.92 9.76) = 12.605% kept
HG3 GLU- 36 - HD2 PRO 23 8.333% * 1.7108% (0.44 1.0 1.00 0.43 0.11) = 1.711% kept
HG2 GLN 49 - HD2 PRO 23 8.333% * 0.0709% (0.39 1.0 1.00 0.02 0.56) = 0.071%
QG GLU- 94 - HD2 PRO 23 8.333% * 0.0364% (0.20 1.0 1.00 0.02 0.02) = 0.036%
HG2 GLU- 3 - HD2 PRO 23 8.333% * 0.0332% (0.18 1.0 1.00 0.02 0.02) = 0.033%
HG LEU 68 - HD2 PRO 23 8.333% * 0.0273% (0.15 1.0 1.00 0.02 0.32) = 0.027%
QG GLU- 89 - HD2 PRO 23 8.333% * 0.0273% (0.15 1.0 1.00 0.02 0.37) = 0.027%
HG2 MET 46 - HD2 PRO 23 8.333% * 0.0221% (0.12 1.0 1.00 0.02 0.84) = 0.022%
HG3 GLU- 19 - HD2 PRO 23 8.333% * 0.0197% (0.11 1.0 1.00 0.02 0.02) = 0.020%
HB2 LEU 68 - HD2 PRO 23 8.333% * 0.0197% (0.11 1.0 1.00 0.02 0.32) = 0.020%
QG GLU- 101 - HD2 PRO 23 8.333% * 0.0137% (0.08 1.0 1.00 0.02 0.02) = 0.014%
Peak 197 (1.94, 4.04, 51.25 ppm):
7 chemical-shift based assignments, quality = 0.179, support = 5.88, residual support = 63.1:
O T HG3 PRO 23 - HD2 PRO 23 14.286% * 88.1391% (0.17 10.0 10.00 6.57 71.54) = 88.139% kept
HB2 MET 46 - HD2 PRO 23 14.286% * 8.2076% (0.31 1.0 1.00 0.98 0.84) = 8.208% kept
HB3 GLN 56 - HD2 PRO 23 14.286% * 2.1521% (0.14 1.0 1.00 0.60 0.88) = 2.152% kept
HB3 GLU- 19 - HD2 PRO 23 14.286% * 1.1184% (0.35 1.0 1.00 0.12 0.02) = 1.118% kept
HB2 LEU 71 - HD2 PRO 23 14.286% * 0.2494% (0.47 1.0 1.00 0.02 0.02) = 0.249%
HB3 GLU- 36 - HD2 PRO 23 14.286% * 0.0881% (0.17 1.0 1.00 0.02 0.11) = 0.088%
HB2 LYS+ 33 - HD2 PRO 23 14.286% * 0.0453% (0.09 1.0 1.00 0.02 0.02) = 0.045%
Peak 198 (3.59, 3.59, 50.93 ppm):
1 diagonal assignment:
* HD3 PRO 17 - HD3 PRO 17 (0.69) kept
Peak 199 (3.85, 3.85, 50.93 ppm):
1 diagonal assignment:
* HD2 PRO 17 - HD2 PRO 17 (0.98) kept
Peak 200 (1.99, 3.59, 50.93 ppm):
11 chemical-shift based assignments, quality = 0.689, support = 5.4, residual support = 70.1:
O T HG2 PRO 17 - HD3 PRO 17 9.091% * 92.8251% (0.71 10.0 10.00 5.75 75.46) = 92.825% kept
HB3 LYS+ 34 - HD3 PRO 17 9.091% * 3.2051% (0.40 1.0 1.00 1.23 0.86) = 3.205% kept
HB ILE 9 - HD3 PRO 17 9.091% * 2.6537% (0.53 1.0 1.00 0.77 0.45) = 2.654% kept
HG3 MET 46 - HD3 PRO 17 9.091% * 0.7024% (0.34 1.0 1.00 0.32 0.02) = 0.702%
T HG3 PRO 23 - HD3 PRO 17 9.091% * 0.2382% (0.18 1.0 10.00 0.02 0.02) = 0.238%
HB3 MET 26 - HD3 PRO 17 9.091% * 0.1033% (0.79 1.0 1.00 0.02 0.02) = 0.103%
HB2 GLU- 19 - HD3 PRO 17 9.091% * 0.0960% (0.74 1.0 1.00 0.02 0.02) = 0.096%
QG MET 102 - HD3 PRO 17 9.091% * 0.0818% (0.63 1.0 1.00 0.02 0.02) = 0.082%
HB2 LYS+ 33 - HD3 PRO 17 9.091% * 0.0440% (0.34 1.0 1.00 0.02 0.02) = 0.044%
HG3 GLU- 60 - HD3 PRO 17 9.091% * 0.0267% (0.20 1.0 1.00 0.02 0.02) = 0.027%
HB3 GLU- 36 - HD3 PRO 17 9.091% * 0.0238% (0.18 1.0 1.00 0.02 0.02) = 0.024%
Peak 201 (1.82, 3.59, 50.93 ppm):
5 chemical-shift based assignments, quality = 0.72, support = 3.13, residual support = 7.63:
T HB2 LEU 35 - HD3 PRO 17 20.000% * 56.7534% (0.81 10.00 3.87 9.24) = 56.753% kept
T HG2 LYS+ 32 - HD3 PRO 17 20.000% * 31.3144% (0.53 10.00 1.67 4.47) = 31.314% kept
HG LEU 35 - HD3 PRO 17 20.000% * 10.6317% (0.81 1.00 3.75 9.24) = 10.632% kept
HB3 MET 46 - HD3 PRO 17 20.000% * 1.2700% (0.81 1.00 0.44 0.02) = 1.270% kept
HB2 LEU 50 - HD3 PRO 17 20.000% * 0.0305% (0.43 1.00 0.02 0.02) = 0.030%
Peak 202 (3.60, 3.85, 50.93 ppm):
4 chemical-shift based assignments, quality = 0.895, support = 5.61, residual support = 49.4:
O T HD3 PRO 17 - HD2 PRO 17 25.000% * 63.2609% (0.98 10.0 10.00 8.00 75.46) = 63.261% kept
T HA LYS+ 32 - HD2 PRO 17 25.000% * 36.4543% (0.75 1.0 10.00 1.50 4.47) = 36.454% kept
HA ALA 24 - HD2 PRO 17 25.000% * 0.2736% (0.96 1.0 1.00 0.09 0.02) = 0.274%
HA2 GLY 25 - HD2 PRO 17 25.000% * 0.0111% (0.17 1.0 1.00 0.02 0.02) = 0.011%
Peak 203 (3.85, 3.59, 50.93 ppm):
10 chemical-shift based assignments, quality = 0.809, support = 7.94, residual support = 74.9:
O T HD2 PRO 17 - HD3 PRO 17 10.000% * 99.2945% (0.81 10.0 10.00 8.00 75.46) = 99.294% kept
HA1 GLY 64 - HD3 PRO 17 10.000% * 0.3730% (0.69 1.0 1.00 0.09 0.02) = 0.373%
QB SER 103 - HD3 PRO 17 10.000% * 0.0967% (0.79 1.0 1.00 0.02 0.02) = 0.097%
QB SER 113 - HD3 PRO 17 10.000% * 0.0488% (0.40 1.0 1.00 0.02 0.02) = 0.049%
QB SER 95 - HD3 PRO 17 10.000% * 0.0449% (0.37 1.0 1.00 0.02 0.02) = 0.045%
HB THR 41 - HD3 PRO 17 10.000% * 0.0449% (0.37 1.0 1.00 0.02 0.02) = 0.045%
HA VAL 39 - HD3 PRO 17 10.000% * 0.0376% (0.31 1.0 1.00 0.02 0.02) = 0.038%
HA1 GLY 108 - HD3 PRO 17 10.000% * 0.0223% (0.18 1.0 1.00 0.02 0.02) = 0.022%
HA LEU 31 - HD3 PRO 17 10.000% * 0.0198% (0.16 1.0 1.00 0.02 0.02) = 0.020%
HB3 SER 67 - HD3 PRO 17 10.000% * 0.0175% (0.14 1.0 1.00 0.02 0.02) = 0.018%
Peak 204 (1.99, 3.85, 50.93 ppm):
11 chemical-shift based assignments, quality = 0.828, support = 5.42, residual support = 70.2:
O T HG2 PRO 17 - HD2 PRO 17 9.091% * 92.9831% (0.85 10.0 10.00 5.77 75.46) = 92.983% kept
HB ILE 9 - HD2 PRO 17 9.091% * 2.6673% (0.64 1.0 1.00 0.77 0.45) = 2.667% kept
HB3 LYS+ 34 - HD2 PRO 17 9.091% * 2.1999% (0.48 1.0 1.00 0.84 0.86) = 2.200% kept
HB2 LYS+ 33 - HD2 PRO 17 9.091% * 1.7497% (0.40 1.0 1.00 0.79 0.02) = 1.750% kept
HB3 MET 26 - HD2 PRO 17 9.091% * 0.1034% (0.95 1.0 1.00 0.02 0.02) = 0.103%
HB2 GLU- 19 - HD2 PRO 17 9.091% * 0.0961% (0.88 1.0 1.00 0.02 0.02) = 0.096%
QG MET 102 - HD2 PRO 17 9.091% * 0.0819% (0.75 1.0 1.00 0.02 0.02) = 0.082%
HG3 MET 46 - HD2 PRO 17 9.091% * 0.0441% (0.40 1.0 1.00 0.02 0.02) = 0.044%
HG3 GLU- 60 - HD2 PRO 17 9.091% * 0.0267% (0.25 1.0 1.00 0.02 0.02) = 0.027%
HG3 PRO 23 - HD2 PRO 17 9.091% * 0.0239% (0.22 1.0 1.00 0.02 0.02) = 0.024%
HB3 GLU- 36 - HD2 PRO 17 9.091% * 0.0239% (0.22 1.0 1.00 0.02 0.02) = 0.024%
Peak 205 (1.82, 3.85, 50.93 ppm):
5 chemical-shift based assignments, quality = 0.739, support = 2.23, residual support = 5.74:
T HG2 LYS+ 32 - HD2 PRO 17 20.000% * 68.7055% (0.64 10.00 2.06 4.47) = 68.706% kept
HB2 LEU 35 - HD2 PRO 17 20.000% * 15.1816% (0.96 1.00 2.92 9.24) = 15.182% kept
HG LEU 35 - HD2 PRO 17 20.000% * 13.7275% (0.96 1.00 2.64 9.24) = 13.727% kept
HB3 MET 46 - HD2 PRO 17 20.000% * 2.3296% (0.98 1.00 0.44 0.02) = 2.330% kept
HB2 LEU 50 - HD2 PRO 17 20.000% * 0.0559% (0.52 1.00 0.02 0.02) = 0.056%
Peak 208 (4.63, 4.63, 62.58 ppm):
1 diagonal assignment:
* HA PRO 17 - HA PRO 17 (0.85) kept
Peak 209 (4.53, 4.53, 62.90 ppm):
1 diagonal assignment:
* HA PRO 23 - HA PRO 23 (0.65) kept
Peak 211 (1.85, 1.85, 27.31 ppm):
1 diagonal assignment:
* HG3 PRO 17 - HG3 PRO 17 (1.00) kept
Peak 212 (1.98, 1.98, 27.31 ppm):
1 diagonal assignment:
* HG2 PRO 17 - HG2 PRO 17 (1.00) kept
Peak 213 (1.99, 1.85, 27.31 ppm):
11 chemical-shift based assignments, quality = 0.962, support = 4.14, residual support = 71.4:
O T HG2 PRO 17 - HG3 PRO 17 9.091% * 94.5833% (0.99 10.0 10.00 4.31 75.46) = 94.583% kept
HB ILE 9 - HG3 PRO 17 9.091% * 3.3728% (0.41 1.0 1.00 1.72 0.45) = 3.373% kept
HB3 MET 26 - HG3 PRO 17 9.091% * 1.3704% (0.80 1.0 1.00 0.36 0.02) = 1.370% kept
T HG3 PRO 23 - HG3 PRO 17 9.091% * 0.3923% (0.41 1.0 10.00 0.02 0.02) = 0.392%
HB2 GLU- 19 - HG3 PRO 17 9.091% * 0.0656% (0.69 1.0 1.00 0.02 0.02) = 0.066%
HB2 LYS+ 33 - HG3 PRO 17 9.091% * 0.0617% (0.65 1.0 1.00 0.02 0.02) = 0.062%
QG MET 102 - HG3 PRO 17 9.091% * 0.0502% (0.53 1.0 1.00 0.02 0.02) = 0.050%
HB3 GLU- 36 - HG3 PRO 17 9.091% * 0.0392% (0.41 1.0 1.00 0.02 0.02) = 0.039%
HB3 LYS+ 34 - HG3 PRO 17 9.091% * 0.0265% (0.28 1.0 1.00 0.02 0.86) = 0.027%
HG3 MET 46 - HG3 PRO 17 9.091% * 0.0212% (0.22 1.0 1.00 0.02 0.02) = 0.021%
HB2 MET 46 - HG3 PRO 17 9.091% * 0.0167% (0.18 1.0 1.00 0.02 0.02) = 0.017%
Peak 214 (3.59, 1.85, 27.31 ppm):
4 chemical-shift based assignments, quality = 0.801, support = 4.73, residual support = 65.2:
O HD3 PRO 17 - HG3 PRO 17 25.000% * 85.7026% (0.87 10.0 1.00 5.42 75.46) = 85.703% kept
T HA LYS+ 32 - HG3 PRO 17 25.000% * 11.9481% (0.41 1.0 10.00 0.59 4.47) = 11.948% kept
HA2 GLY 25 - HG3 PRO 17 25.000% * 1.9477% (0.45 1.0 1.00 0.88 0.02) = 1.948% kept
HA ALA 24 - HG3 PRO 17 25.000% * 0.4016% (0.92 1.0 1.00 0.09 0.02) = 0.402%
Peak 215 (3.85, 1.85, 27.31 ppm):
10 chemical-shift based assignments, quality = 0.959, support = 5.17, residual support = 71.7:
O HD2 PRO 17 - HG3 PRO 17 10.000% * 94.9750% (0.99 10.0 1.00 5.44 75.46) = 94.975% kept
T HA VAL 39 - HG3 PRO 17 10.000% * 4.6628% (0.38 1.0 10.00 0.26 0.02) = 4.663% kept
QB SER 103 - HG3 PRO 17 10.000% * 0.0925% (0.96 1.0 1.00 0.02 0.02) = 0.092%
HA1 GLY 64 - HG3 PRO 17 10.000% * 0.0800% (0.84 1.0 1.00 0.02 0.02) = 0.080%
QB SER 113 - HG3 PRO 17 10.000% * 0.0466% (0.49 1.0 1.00 0.02 0.02) = 0.047%
QB SER 95 - HG3 PRO 17 10.000% * 0.0430% (0.45 1.0 1.00 0.02 0.02) = 0.043%
HB THR 41 - HG3 PRO 17 10.000% * 0.0430% (0.45 1.0 1.00 0.02 0.02) = 0.043%
HA1 GLY 108 - HG3 PRO 17 10.000% * 0.0213% (0.22 1.0 1.00 0.02 0.02) = 0.021%
HA LEU 31 - HG3 PRO 17 10.000% * 0.0190% (0.20 1.0 1.00 0.02 0.02) = 0.019%
HB3 SER 67 - HG3 PRO 17 10.000% * 0.0168% (0.18 1.0 1.00 0.02 0.02) = 0.017%
Peak 216 (1.85, 1.98, 27.31 ppm):
11 chemical-shift based assignments, quality = 0.935, support = 4.11, residual support = 69.3:
O T HG3 PRO 17 - HG2 PRO 17 9.091% * 91.1243% (0.99 10.0 10.00 4.31 75.46) = 91.124% kept
HG2 LYS+ 32 - HG2 PRO 17 9.091% * 4.7971% (0.53 1.0 1.00 1.98 4.47) = 4.797% kept
HB2 LEU 35 - HG2 PRO 17 9.091% * 2.2809% (0.18 1.0 1.00 2.83 9.24) = 2.281% kept
HG LEU 35 - HG2 PRO 17 9.091% * 1.3803% (0.18 1.0 1.00 1.71 9.24) = 1.380% kept
HB VAL 82 - HG2 PRO 17 9.091% * 0.0917% (1.00 1.0 1.00 0.02 0.02) = 0.092%
QB LYS+ 32 - HG2 PRO 17 9.091% * 0.0917% (1.00 1.0 1.00 0.02 4.47) = 0.092%
HB2 LYS+ 58 - HG2 PRO 17 9.091% * 0.0703% (0.76 1.0 1.00 0.02 0.02) = 0.070%
HB2 LEU 50 - HG2 PRO 17 9.091% * 0.0595% (0.65 1.0 1.00 0.02 0.02) = 0.059%
QB GLU- 60 - HG2 PRO 17 9.091% * 0.0448% (0.49 1.0 1.00 0.02 0.02) = 0.045%
HB2 LYS+ 69 - HG2 PRO 17 9.091% * 0.0412% (0.45 1.0 1.00 0.02 0.19) = 0.041%
QB GLU- 98 - HG2 PRO 17 9.091% * 0.0182% (0.20 1.0 1.00 0.02 0.02) = 0.018%
Peak 217 (3.85, 1.98, 27.31 ppm):
11 chemical-shift based assignments, quality = 0.912, support = 5.67, residual support = 74.0:
O T HD2 PRO 17 - HG2 PRO 17 9.091% * 98.0647% (0.92 10.0 10.00 5.77 75.46) = 98.065% kept
HA VAL 39 - HG2 PRO 17 9.091% * 1.2626% (0.53 1.0 1.00 0.45 0.02) = 1.263% kept
HB THR 41 - HG2 PRO 17 9.091% * 0.2991% (0.61 1.0 1.00 0.09 0.02) = 0.299%
QB SER 103 - HG2 PRO 17 9.091% * 0.0921% (0.87 1.0 1.00 0.02 0.02) = 0.092%
HA1 GLY 64 - HG2 PRO 17 9.091% * 0.0730% (0.69 1.0 1.00 0.02 0.02) = 0.073%
QB SER 95 - HG2 PRO 17 9.091% * 0.0644% (0.61 1.0 1.00 0.02 0.02) = 0.064%
QB SER 113 - HG2 PRO 17 9.091% * 0.0362% (0.34 1.0 1.00 0.02 0.02) = 0.036%
HA1 GLY 108 - HG2 PRO 17 9.091% * 0.0362% (0.34 1.0 1.00 0.02 0.02) = 0.036%
HB3 SER 67 - HG2 PRO 17 9.091% * 0.0295% (0.28 1.0 1.00 0.02 0.02) = 0.030%
HB3 SER 45 - HG2 PRO 17 9.091% * 0.0210% (0.20 1.0 1.00 0.02 0.02) = 0.021%
HA LEU 68 - HG2 PRO 17 9.091% * 0.0210% (0.20 1.0 1.00 0.02 0.24) = 0.021%
Peak 218 (1.99, 1.99, 27.95 ppm):
1 diagonal assignment:
* HG3 PRO 23 - HG3 PRO 23 (0.14) kept
Peak 219 (2.21, 2.21, 27.95 ppm):
1 diagonal assignment:
* HG2 PRO 23 - HG2 PRO 23 (0.96) kept
Peak 220 (2.22, 1.99, 27.95 ppm):
9 chemical-shift based assignments, quality = 0.296, support = 4.36, residual support = 49.5:
O T HG2 PRO 23 - HG3 PRO 23 11.111% * 67.5016% (0.36 10.0 10.00 5.58 71.54) = 67.502% kept
T HG3 GLU- 36 - HG3 PRO 23 11.111% * 14.3487% (0.26 1.0 10.00 0.58 0.11) = 14.349% kept
T HB2 MET 26 - HG3 PRO 23 11.111% * 11.8479% (0.06 1.0 10.00 3.99 9.76) = 11.848% kept
T HG LEU 68 - HG3 PRO 23 11.111% * 4.6105% (0.06 1.0 10.00 0.78 0.32) = 4.611% kept
HG2 GLN 49 - HG3 PRO 23 11.111% * 1.3452% (0.34 1.0 1.00 0.42 0.56) = 1.345% kept
T HG2 MET 46 - HG3 PRO 23 11.111% * 0.2781% (0.15 1.0 10.00 0.02 0.84) = 0.278%
QG GLU- 94 - HG3 PRO 23 11.111% * 0.0410% (0.22 1.0 1.00 0.02 0.02) = 0.041%
HG2 GLU- 3 - HG3 PRO 23 11.111% * 0.0151% (0.08 1.0 1.00 0.02 0.02) = 0.015%
QG GLU- 89 - HG3 PRO 23 11.111% * 0.0118% (0.06 1.0 1.00 0.02 0.37) = 0.012%
Peak 221 (1.97, 2.21, 27.95 ppm):
7 chemical-shift based assignments, quality = 0.854, support = 4.45, residual support = 55.2:
O T HG3 PRO 23 - HG2 PRO 23 14.286% * 75.6884% (0.96 10.0 10.00 5.58 71.54) = 75.688% kept
T HB2 MET 46 - HG2 PRO 23 14.286% * 14.0786% (0.80 1.0 10.00 0.44 0.84) = 14.079% kept
T HB3 MET 26 - HG2 PRO 23 14.286% * 10.0307% (0.15 1.0 10.00 1.71 9.76) = 10.031% kept
HB3 GLU- 36 - HG2 PRO 23 14.286% * 0.0757% (0.96 1.0 1.00 0.02 0.11) = 0.076%
HB2 LYS+ 33 - HG2 PRO 23 14.286% * 0.0718% (0.91 1.0 1.00 0.02 0.02) = 0.072%
HG2 PRO 17 - HG2 PRO 23 14.286% * 0.0399% (0.51 1.0 1.00 0.02 0.02) = 0.040%
HB2 LEU 71 - HG2 PRO 23 14.286% * 0.0150% (0.19 1.0 1.00 0.02 0.02) = 0.015%
Peak 222 (2.33, 2.21, 27.95 ppm):
2 chemical-shift based assignments, quality = 0.557, support = 2.37, residual support = 7.18:
HG2 GLU- 60 - HG2 PRO 23 50.000% * 81.6112% (0.62 2.60 8.60) = 81.611% kept
HG2 GLN 56 - HG2 PRO 23 50.000% * 18.3888% (0.27 1.36 0.88) = 18.389% kept
Peak 223 (2.34, 1.99, 27.95 ppm):
2 chemical-shift based assignments, quality = 0.278, support = 2.69, residual support = 7.87:
HG2 GLU- 60 - HG3 PRO 23 50.000% * 90.5378% (0.30 2.81 8.60) = 90.538% kept
HG2 GLN 56 - HG3 PRO 23 50.000% * 9.4622% (0.06 1.59 0.88) = 9.462% kept
Peak 224 (3.92, 1.99, 27.95 ppm):
7 chemical-shift based assignments, quality = 0.343, support = 5.53, residual support = 67.7:
O T HD3 PRO 23 - HG3 PRO 23 14.286% * 94.6371% (0.35 10.0 10.00 5.83 71.54) = 94.637% kept
T HA GLU- 36 - HG3 PRO 23 14.286% * 4.0445% (0.14 1.0 10.00 0.22 0.11) = 4.044% kept
HB3 SER 27 - HG3 PRO 23 14.286% * 1.0879% (0.22 1.0 1.00 0.37 0.11) = 1.088% kept
HA2 GLY 76 - HG3 PRO 23 14.286% * 0.0932% (0.35 1.0 1.00 0.02 0.02) = 0.093%
QA GLY 86 - HG3 PRO 23 14.286% * 0.0913% (0.34 1.0 1.00 0.02 0.02) = 0.091%
QA GLY 87 - HG3 PRO 23 14.286% * 0.0329% (0.12 1.0 1.00 0.02 0.02) = 0.033%
HA VAL 38 - HG3 PRO 23 14.286% * 0.0131% (0.05 1.0 1.00 0.02 0.02) = 0.013%
Peak 225 (4.04, 1.99, 27.95 ppm):
4 chemical-shift based assignments, quality = 0.359, support = 6.54, residual support = 71.3:
O T HD2 PRO 23 - HG3 PRO 23 25.000% * 99.5982% (0.36 10.0 10.00 6.57 71.54) = 99.598% kept
HA1 GLY 40 - HG3 PRO 23 25.000% * 0.3369% (0.23 1.0 1.00 0.10 0.02) = 0.337%
HA VAL 114 - HG3 PRO 23 25.000% * 0.0340% (0.12 1.0 1.00 0.02 0.02) = 0.034%
HB THR 106 - HG3 PRO 23 25.000% * 0.0308% (0.11 1.0 1.00 0.02 0.02) = 0.031%
Peak 226 (3.92, 2.21, 27.95 ppm):
8 chemical-shift based assignments, quality = 0.955, support = 5.35, residual support = 70.4:
O T HD3 PRO 23 - HG2 PRO 23 12.500% * 98.4129% (0.96 10.0 10.00 5.43 71.54) = 98.413% kept
HB3 SER 27 - HG2 PRO 23 12.500% * 1.3170% (0.70 1.0 1.00 0.37 0.11) = 1.317% kept
HA2 GLY 76 - HG2 PRO 23 12.500% * 0.0982% (0.96 1.0 1.00 0.02 0.02) = 0.098%
QA GLY 86 - HG2 PRO 23 12.500% * 0.0854% (0.83 1.0 1.00 0.02 0.02) = 0.085%
HA GLU- 36 - HG2 PRO 23 12.500% * 0.0274% (0.27 1.0 1.00 0.02 0.11) = 0.027%
QA GLY 87 - HG2 PRO 23 12.500% * 0.0245% (0.24 1.0 1.00 0.02 0.02) = 0.025%
HA VAL 38 - HG2 PRO 23 12.500% * 0.0195% (0.19 1.0 1.00 0.02 0.02) = 0.019%
HA LYS+ 33 - HG2 PRO 23 12.500% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015%
Peak 227 (4.04, 2.21, 27.95 ppm):
4 chemical-shift based assignments, quality = 0.953, support = 6.07, residual support = 70.2:
O T HD2 PRO 23 - HG2 PRO 23 25.000% * 98.0680% (0.96 10.0 10.00 6.18 71.54) = 98.068% kept
HA1 GLY 40 - HG2 PRO 23 25.000% * 1.8682% (0.62 1.0 1.00 0.59 0.02) = 1.868% kept
HA VAL 114 - HG2 PRO 23 25.000% * 0.0335% (0.33 1.0 1.00 0.02 0.02) = 0.034%
HB THR 106 - HG2 PRO 23 25.000% * 0.0303% (0.30 1.0 1.00 0.02 0.02) = 0.030%
Peak 228 (5.01, 5.01, 55.13 ppm):
1 diagonal assignment:
* HA PHE 16 - HA PHE 16 (0.80) kept
Peak 229 (3.14, 5.01, 55.13 ppm):
2 chemical-shift based assignments, quality = 0.775, support = 5.58, residual support = 110.7:
O T HB2 PHE 16 - HA PHE 16 50.000% * 99.2310% (0.78 10.0 10.00 5.62 111.54) = 99.231% kept
HA VAL 73 - HA PHE 16 50.000% * 0.7690% (0.30 1.0 1.00 0.40 0.02) = 0.769%
Peak 230 (2.91, 5.01, 55.13 ppm):
9 chemical-shift based assignments, quality = 0.732, support = 5.52, residual support = 103.8:
O T HB3 PHE 16 - HA PHE 16 11.111% * 93.0392% (0.74 10.0 10.00 5.89 111.54) = 93.039% kept
HD3 ARG+ 74 - HA PHE 16 11.111% * 3.3911% (0.77 1.0 1.00 0.70 0.02) = 3.391% kept
HB2 ASP- 70 - HA PHE 16 11.111% * 1.7227% (0.78 1.0 1.00 0.35 0.02) = 1.723% kept
HE3 LYS+ 33 - HA PHE 16 11.111% * 1.5313% (0.55 1.0 1.00 0.44 0.16) = 1.531% kept
HB2 ASP- 63 - HA PHE 16 11.111% * 0.0988% (0.78 1.0 1.00 0.02 0.02) = 0.099%
HB2 ASP- 30 - HA PHE 16 11.111% * 0.0988% (0.78 1.0 1.00 0.02 0.02) = 0.099%
HB2 ASP- 54 - HA PHE 16 11.111% * 0.0732% (0.58 1.0 1.00 0.02 0.14) = 0.073%
HE2 LYS+ 33 - HA PHE 16 11.111% * 0.0224% (0.18 1.0 1.00 0.02 0.16) = 0.022%
HE3 LYS+ 58 - HA PHE 16 11.111% * 0.0224% (0.18 1.0 1.00 0.02 0.02) = 0.022%
Peak 231 (5.14, 5.14, 56.10 ppm):
1 diagonal assignment:
* HA PHE 51 - HA PHE 51 (0.95) kept
Peak 233 (2.95, 5.14, 56.10 ppm):
11 chemical-shift based assignments, quality = 0.938, support = 4.39, residual support = 107.4:
O T HB2 PHE 51 - HA PHE 51 9.091% * 83.4080% (0.95 10.0 10.00 4.78 122.48) = 83.408% kept
HE3 LYS+ 58 - HA PHE 51 9.091% * 12.0452% (0.88 1.0 1.00 3.13 43.03) = 12.045% kept
HB2 ASP- 55 - HA PHE 51 9.091% * 2.9358% (0.80 1.0 1.00 0.84 2.91) = 2.936% kept
HG2 MET 26 - HA PHE 51 9.091% * 1.3791% (0.88 1.0 1.00 0.36 0.02) = 1.379% kept
HB3 TYR 107 - HA PHE 51 9.091% * 0.0832% (0.95 1.0 1.00 0.02 0.02) = 0.083%
HE2 LYS+ 33 - HA PHE 51 9.091% * 0.0770% (0.88 1.0 1.00 0.02 0.02) = 0.077%
HB3 PHE 16 - HA PHE 51 9.091% * 0.0186% (0.21 1.0 1.00 0.02 0.02) = 0.019%
HB3 PHE 91 - HA PHE 51 9.091% * 0.0146% (0.17 1.0 1.00 0.02 0.02) = 0.015%
HB2 ASP- 30 - HA PHE 51 9.091% * 0.0129% (0.15 1.0 1.00 0.02 0.02) = 0.013%
HB2 ASP- 63 - HA PHE 51 9.091% * 0.0129% (0.15 1.0 1.00 0.02 0.02) = 0.013%
HB2 ASP- 70 - HA PHE 51 9.091% * 0.0129% (0.15 1.0 1.00 0.02 0.67) = 0.013%
Peak 234 (2.71, 5.14, 56.10 ppm):
4 chemical-shift based assignments, quality = 0.946, support = 4.5, residual support = 121.1:
O T HB3 PHE 51 - HA PHE 51 25.000% * 98.8534% (0.95 10.0 10.00 4.54 122.48) = 98.853% kept
HB2 TYR 5 - HA PHE 51 25.000% * 1.0337% (0.19 1.0 1.00 1.06 5.74) = 1.034% kept
HB2 ASP- 93 - HA PHE 51 25.000% * 0.0792% (0.76 1.0 1.00 0.02 0.02) = 0.079%
HB2 ASP- 44 - HA PHE 51 25.000% * 0.0337% (0.33 1.0 1.00 0.02 0.02) = 0.034%
Peak 235 (4.52, 4.52, 58.05 ppm):
2 diagonal assignments:
* HA PHE 91 - HA PHE 91 (0.56) kept
HA TYR 100 - HA TYR 100 (0.04) kept
Peak 236 (3.07, 4.52, 58.05 ppm):
10 chemical-shift based assignments, quality = 0.697, support = 3.82, residual support = 63.0:
O T HB2 PHE 91 - HA PHE 91 10.000% * 99.6016% (0.70 10.0 10.00 3.84 63.21) = 99.602% kept
HD2 ARG+ 47 - HA PHE 91 10.000% * 0.0994% (0.70 1.0 1.00 0.02 0.12) = 0.099%
HB2 ASN 12 - HA PHE 91 10.000% * 0.0942% (0.66 1.0 1.00 0.02 1.08) = 0.094%
HE2 LYS+ 34 - HA PHE 91 10.000% * 0.0832% (0.58 1.0 1.00 0.02 0.02) = 0.083%
HB2 TYR 107 - HA PHE 91 10.000% * 0.0524% (0.37 1.0 1.00 0.02 0.02) = 0.052%
HB2 PHE 91 - HA TYR 100 10.000% * 0.0161% (0.11 1.0 1.00 0.02 0.23) = 0.016%
HD2 ARG+ 47 - HA TYR 100 10.000% * 0.0160% (0.11 1.0 1.00 0.02 0.02) = 0.016%
HB2 ASN 12 - HA TYR 100 10.000% * 0.0152% (0.11 1.0 1.00 0.02 0.02) = 0.015%
HE2 LYS+ 34 - HA TYR 100 10.000% * 0.0134% (0.09 1.0 1.00 0.02 0.02) = 0.013%
HB2 TYR 107 - HA TYR 100 10.000% * 0.0085% (0.06 1.0 1.00 0.02 0.02) = 0.008%
Peak 237 (2.97, 4.52, 58.05 ppm):
16 chemical-shift based assignments, quality = 0.686, support = 3.69, residual support = 61.8:
O T HB3 PHE 91 - HA PHE 91 6.250% * 97.7141% (0.70 10.0 10.00 3.77 63.21) = 97.714% kept
T HB3 PHE 91 - HA TYR 100 6.250% * 1.9608% (0.11 1.0 10.00 0.25 0.23) = 1.961% kept
HE2 LYS+ 32 - HA PHE 91 6.250% * 0.0816% (0.58 1.0 1.00 0.02 1.18) = 0.082%
HB2 ASP- 52 - HA PHE 91 6.250% * 0.0514% (0.37 1.0 1.00 0.02 0.02) = 0.051%
HB2 ASP- 55 - HA PHE 91 6.250% * 0.0438% (0.31 1.0 1.00 0.02 0.02) = 0.044%
HD3 ARG+ 47 - HA PHE 91 6.250% * 0.0333% (0.24 1.0 1.00 0.02 0.12) = 0.033%
HG2 MET 26 - HA PHE 91 6.250% * 0.0333% (0.24 1.0 1.00 0.02 0.02) = 0.033%
HB3 TYR 107 - HA PHE 91 6.250% * 0.0193% (0.14 1.0 1.00 0.02 0.02) = 0.019%
HB2 PHE 51 - HA PHE 91 6.250% * 0.0171% (0.12 1.0 1.00 0.02 0.02) = 0.017%
HE2 LYS+ 32 - HA TYR 100 6.250% * 0.0132% (0.09 1.0 1.00 0.02 0.02) = 0.013%
HB2 ASP- 52 - HA TYR 100 6.250% * 0.0083% (0.06 1.0 1.00 0.02 0.02) = 0.008%
HB2 ASP- 55 - HA TYR 100 6.250% * 0.0071% (0.05 1.0 1.00 0.02 0.02) = 0.007%
HD3 ARG+ 47 - HA TYR 100 6.250% * 0.0054% (0.04 1.0 1.00 0.02 0.02) = 0.005%
HG2 MET 26 - HA TYR 100 6.250% * 0.0054% (0.04 1.0 1.00 0.02 0.02) = 0.005%
HB3 TYR 107 - HA TYR 100 6.250% * 0.0031% (0.02 1.0 1.00 0.02 0.02) = 0.003%
HB2 PHE 51 - HA TYR 100 6.250% * 0.0028% (0.02 1.0 1.00 0.02 0.02) = 0.003%
Peak 238 (2.91, 2.91, 39.93 ppm):
1 diagonal assignment:
* HB3 PHE 16 - HB3 PHE 16 (0.84) kept
Peak 239 (3.14, 3.14, 39.93 ppm):
1 diagonal assignment:
* HB2 PHE 16 - HB2 PHE 16 (0.98) kept
Peak 241 (3.14, 2.91, 39.93 ppm):
2 chemical-shift based assignments, quality = 0.881, support = 5.2, residual support = 109.9:
O T HB2 PHE 16 - HB3 PHE 16 50.000% * 98.5365% (0.89 10.0 10.00 5.26 111.54) = 98.536% kept
HA VAL 73 - HB3 PHE 16 50.000% * 1.4635% (0.34 1.0 1.00 0.78 0.02) = 1.464% kept
Peak 242 (2.92, 3.14, 39.93 ppm):
9 chemical-shift based assignments, quality = 0.941, support = 4.96, residual support = 104.5:
O T HB3 PHE 16 - HB2 PHE 16 11.111% * 93.7215% (0.95 10.0 10.00 5.26 111.54) = 93.722% kept
HD3 ARG+ 74 - HB2 PHE 16 11.111% * 3.0440% (0.91 1.0 1.00 0.68 0.02) = 3.044% kept
HB2 ASP- 70 - HB2 PHE 16 11.111% * 1.6770% (0.98 1.0 1.00 0.35 0.02) = 1.677% kept
HE3 LYS+ 33 - HB2 PHE 16 11.111% * 1.2469% (0.60 1.0 1.00 0.42 0.16) = 1.247% kept
HB2 ASP- 63 - HB2 PHE 16 11.111% * 0.0969% (0.98 1.0 1.00 0.02 0.02) = 0.097%
HB2 ASP- 30 - HB2 PHE 16 11.111% * 0.0969% (0.98 1.0 1.00 0.02 0.02) = 0.097%
HB2 ASP- 54 - HB2 PHE 16 11.111% * 0.0628% (0.64 1.0 1.00 0.02 0.14) = 0.063%
HE2 LYS+ 33 - HB2 PHE 16 11.111% * 0.0270% (0.27 1.0 1.00 0.02 0.16) = 0.027%
HE3 LYS+ 58 - HB2 PHE 16 11.111% * 0.0270% (0.27 1.0 1.00 0.02 0.02) = 0.027%
Peak 243 (5.01, 2.91, 39.93 ppm):
1 chemical-shift based assignment, quality = 0.899, support = 5.89, residual support = 111.5:
O T HA PHE 16 - HB3 PHE 16 100.000% *100.0000% (0.90 10.0 10.00 5.89 111.54) = 100.000% kept
Peak 244 (5.01, 3.14, 39.93 ppm):
1 chemical-shift based assignment, quality = 0.974, support = 5.62, residual support = 111.5:
O T HA PHE 16 - HB2 PHE 16 100.000% *100.0000% (0.97 10.0 10.00 5.62 111.54) = 100.000% kept
Peak 245 (2.71, 2.71, 43.16 ppm):
1 diagonal assignment:
* HB3 PHE 51 - HB3 PHE 51 (0.98) kept
Peak 246 (2.94, 2.94, 43.16 ppm):
1 diagonal assignment:
* HB2 PHE 51 - HB2 PHE 51 (0.92) kept
Peak 247 (5.13, 2.71, 43.16 ppm):
4 chemical-shift based assignments, quality = 0.868, support = 4.46, residual support = 119.8:
O T HA PHE 51 - HB3 PHE 51 25.000% * 97.7264% (0.88 10.0 10.00 4.54 122.48) = 97.726% kept
HA LEU 7 - HB3 PHE 51 25.000% * 2.1497% (0.34 1.0 1.00 1.16 4.06) = 2.150% kept
HA THR 11 - HB3 PHE 51 25.000% * 0.0791% (0.71 1.0 1.00 0.02 0.71) = 0.079%
HA MET 46 - HB3 PHE 51 25.000% * 0.0448% (0.40 1.0 1.00 0.02 0.02) = 0.045%
Peak 248 (5.13, 2.94, 43.16 ppm):
4 chemical-shift based assignments, quality = 0.838, support = 4.69, residual support = 119.3:
O T HA PHE 51 - HB2 PHE 51 25.000% * 97.3449% (0.85 10.0 10.00 4.78 122.48) = 97.345% kept
HA LEU 7 - HB2 PHE 51 25.000% * 2.5316% (0.32 1.0 1.00 1.37 4.06) = 2.532% kept
HA THR 11 - HB2 PHE 51 25.000% * 0.0788% (0.69 1.0 1.00 0.02 0.71) = 0.079%
HA MET 46 - HB2 PHE 51 25.000% * 0.0446% (0.39 1.0 1.00 0.02 0.02) = 0.045%
Peak 249 (3.07, 3.07, 39.28 ppm):
1 diagonal assignment:
* HB2 PHE 91 - HB2 PHE 91 (0.71) kept
Peak 250 (2.98, 2.98, 39.28 ppm):
2 diagonal assignments:
* HB3 PHE 91 - HB3 PHE 91 (0.80) kept
HB2 TYR 100 - HB2 TYR 100 (0.01) kept
Peak 251 (2.98, 3.07, 39.28 ppm):
7 chemical-shift based assignments, quality = 0.705, support = 3.48, residual support = 61.0:
O T HB3 PHE 91 - HB2 PHE 91 14.286% * 96.4762% (0.72 10.0 10.00 3.60 63.21) = 96.476% kept
T HB2 TYR 100 - HB2 PHE 91 14.286% * 3.2491% (0.17 1.0 10.00 0.29 0.23) = 3.249% kept
HE2 LYS+ 32 - HB2 PHE 91 14.286% * 0.0984% (0.74 1.0 1.00 0.02 1.18) = 0.098%
HB2 ASP- 52 - HB2 PHE 91 14.286% * 0.0741% (0.56 1.0 1.00 0.02 0.02) = 0.074%
HD3 ARG+ 47 - HB2 PHE 91 14.286% * 0.0537% (0.40 1.0 1.00 0.02 0.12) = 0.054%
HB2 ASP- 55 - HB2 PHE 91 14.286% * 0.0284% (0.21 1.0 1.00 0.02 0.02) = 0.028%
HG2 MET 26 - HB2 PHE 91 14.286% * 0.0202% (0.15 1.0 1.00 0.02 0.02) = 0.020%
Peak 252 (3.07, 2.98, 39.28 ppm):
10 chemical-shift based assignments, quality = 0.763, support = 3.24, residual support = 56.6:
O T HB2 PHE 91 - HB3 PHE 91 10.000% * 89.4035% (0.79 10.0 10.00 3.60 63.21) = 89.403% kept
T HB2 ASN 12 - HB3 PHE 91 10.000% * 8.9515% (0.68 1.0 10.00 0.23 1.08) = 8.951% kept
HD2 ARG+ 47 - HB3 PHE 91 10.000% * 0.8514% (0.80 1.0 1.00 0.19 0.12) = 0.851%
T HB2 TYR 107 - HB3 PHE 91 10.000% * 0.6363% (0.56 1.0 10.00 0.02 0.02) = 0.636%
HE2 LYS+ 34 - HB3 PHE 91 10.000% * 0.0876% (0.77 1.0 1.00 0.02 0.02) = 0.088%
T HB2 PHE 91 - HB2 TYR 100 10.000% * 0.0514% (0.05 1.0 10.00 0.02 0.23) = 0.051%
HD2 ARG+ 47 - HB2 TYR 100 10.000% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005%
HE2 LYS+ 34 - HB2 TYR 100 10.000% * 0.0050% (0.04 1.0 1.00 0.02 0.02) = 0.005%
HB2 ASN 12 - HB2 TYR 100 10.000% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.004%
HB2 TYR 107 - HB2 TYR 100 10.000% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.004%
Peak 253 (4.36, 4.36, 60.31 ppm):
1 diagonal assignment:
* HA VAL 4 - HA VAL 4 (0.79) kept
Peak 256 (1.70, 4.36, 60.31 ppm):
7 chemical-shift based assignments, quality = 0.557, support = 4.49, residual support = 69.7:
O T HB VAL 4 - HA VAL 4 14.286% * 98.3965% (0.57 10.0 10.00 4.57 70.87) = 98.396% kept
QD LYS+ 109 - HA VAL 4 14.286% * 0.9971% (0.60 1.0 1.00 0.19 2.66) = 0.997%
QB LYS+ 92 - HA VAL 4 14.286% * 0.3965% (0.50 1.0 1.00 0.09 0.02) = 0.397%
QB LYS+ 119 - HA VAL 4 14.286% * 0.0625% (0.36 1.0 1.00 0.02 0.02) = 0.063%
QB LYS+ 120 - HA VAL 4 14.286% * 0.0625% (0.36 1.0 1.00 0.02 0.02) = 0.063%
HG LEU 37 - HA VAL 4 14.286% * 0.0469% (0.27 1.0 1.00 0.02 0.02) = 0.047%
HD2 LYS+ 33 - HA VAL 4 14.286% * 0.0379% (0.22 1.0 1.00 0.02 0.02) = 0.038%
Peak 257 (0.70, 4.36, 60.31 ppm):
6 chemical-shift based assignments, quality = 0.815, support = 4.63, residual support = 64.3:
O T QG2 VAL 4 - HA VAL 4 16.667% * 90.6490% (0.84 10.0 10.00 4.95 70.87) = 90.649% kept
QG2 VAL 73 - HA VAL 4 16.667% * 4.4434% (0.86 1.0 1.00 0.97 0.11) = 4.443% kept
QG2 THR 10 - HA VAL 4 16.667% * 3.8290% (0.29 1.0 1.00 2.47 1.69) = 3.829% kept
T QD1 LEU 57 - HA VAL 4 16.667% * 0.9065% (0.84 1.0 10.00 0.02 0.02) = 0.906%
QD1 ILE 79 - HA VAL 4 16.667% * 0.0906% (0.84 1.0 1.00 0.02 0.02) = 0.091%
QG1 VAL 82 - HA VAL 4 16.667% * 0.0815% (0.76 1.0 1.00 0.02 0.02) = 0.081%
Peak 258 (0.63, 4.36, 60.31 ppm):
5 chemical-shift based assignments, quality = 0.807, support = 5.23, residual support = 46.1:
O T QG1 VAL 4 - HA VAL 4 20.000% * 52.1650% (0.88 10.0 10.00 5.19 70.87) = 52.165% kept
T QB ALA 24 - HA VAL 4 20.000% * 45.2494% (0.76 1.0 10.00 5.46 20.09) = 45.249% kept
QD1 ILE 48 - HA VAL 4 20.000% * 1.3711% (0.33 1.0 1.00 1.40 0.02) = 1.371% kept
QG2 THR 10 - HA VAL 4 20.000% * 1.2015% (0.16 1.0 1.00 2.47 1.69) = 1.202% kept
QD1 LEU 31 - HA VAL 4 20.000% * 0.0130% (0.22 1.0 1.00 0.02 0.02) = 0.013%
Peak 259 (1.69, 1.69, 35.72 ppm):
1 diagonal assignment:
* HB VAL 4 - HB VAL 4 (0.20) kept
Peak 262 (0.70, 1.69, 35.72 ppm):
6 chemical-shift based assignments, quality = 0.429, support = 4.22, residual support = 66.3:
O T QG2 VAL 4 - HB VAL 4 16.667% * 93.5376% (0.44 10.0 10.00 4.44 70.87) = 93.538% kept
QG2 VAL 73 - HB VAL 4 16.667% * 3.4389% (0.44 1.0 1.00 0.73 0.11) = 3.439% kept
QG2 THR 10 - HB VAL 4 16.667% * 2.7566% (0.15 1.0 1.00 1.74 1.69) = 2.757% kept
QD1 ILE 79 - HB VAL 4 16.667% * 0.0935% (0.44 1.0 1.00 0.02 0.02) = 0.094%
QD1 LEU 57 - HB VAL 4 16.667% * 0.0935% (0.44 1.0 1.00 0.02 0.02) = 0.094%
QG1 VAL 82 - HB VAL 4 16.667% * 0.0797% (0.37 1.0 1.00 0.02 0.02) = 0.080%
Peak 264 (0.63, 1.69, 35.72 ppm):
5 chemical-shift based assignments, quality = 0.426, support = 4.16, residual support = 62.6:
O T QG1 VAL 4 - HB VAL 4 20.000% * 85.3903% (0.45 10.0 10.00 4.50 70.87) = 85.390% kept
QB ALA 24 - HB VAL 4 20.000% * 10.2206% (0.40 1.0 1.00 2.66 20.09) = 10.221% kept
QD1 ILE 48 - HB VAL 4 20.000% * 2.0449% (0.15 1.0 1.00 1.40 0.02) = 2.045% kept
QG2 THR 10 - HB VAL 4 20.000% * 1.3749% (0.08 1.0 1.00 1.74 1.69) = 1.375% kept
QD1 LEU 31 - HB VAL 4 20.000% * 0.9694% (0.10 1.0 1.00 1.02 0.02) = 0.969%
Peak 265 (4.36, 1.69, 35.72 ppm):
10 chemical-shift based assignments, quality = 0.4, support = 4.5, residual support = 69.8:
O T HA VAL 4 - HB VAL 4 10.000% * 98.5055% (0.40 10.0 10.00 4.57 70.87) = 98.506% kept
HB2 SER 67 - HB VAL 4 10.000% * 1.1620% (0.43 1.0 1.00 0.22 0.02) = 1.162% kept
HA ALA 65 - HB VAL 4 10.000% * 0.0839% (0.34 1.0 1.00 0.02 0.13) = 0.084%
HA LYS+ 58 - HB VAL 4 10.000% * 0.0622% (0.25 1.0 1.00 0.02 0.17) = 0.062%
HA ARG+ 110 - HB VAL 4 10.000% * 0.0452% (0.18 1.0 1.00 0.02 0.02) = 0.045%
HA ASN 29 - HB VAL 4 10.000% * 0.0412% (0.17 1.0 1.00 0.02 0.02) = 0.041%
HA LYS+ 66 - HB VAL 4 10.000% * 0.0339% (0.14 1.0 1.00 0.02 0.02) = 0.034%
HA LYS+ 69 - HB VAL 4 10.000% * 0.0274% (0.11 1.0 1.00 0.02 0.32) = 0.027%
HA ASP- 30 - HB VAL 4 10.000% * 0.0217% (0.09 1.0 1.00 0.02 0.02) = 0.022%
HA ASP- 70 - HB VAL 4 10.000% * 0.0169% (0.07 1.0 1.00 0.02 0.46) = 0.017%
Peak 266 (0.63, 0.63, 62.90 ppm):
1 diagonal assignment:
* QG1 VAL 4 - QG1 VAL 4 (1.00) kept
Peak 267 (1.69, 0.63, 62.90 ppm):
7 chemical-shift based assignments, quality = 0.604, support = 4.48, residual support = 70.6:
O T HB VAL 4 - QG1 VAL 4 14.286% * 99.6019% (0.61 10.0 10.00 4.50 70.87) = 99.602% kept
QD LYS+ 109 - QG1 VAL 4 14.286% * 0.1062% (0.65 1.0 1.00 0.02 2.66) = 0.106%
QB LYS+ 92 - QG1 VAL 4 14.286% * 0.0864% (0.53 1.0 1.00 0.02 0.02) = 0.086%
QB LYS+ 119 - QG1 VAL 4 14.286% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.062%
QB LYS+ 120 - QG1 VAL 4 14.286% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.062%
HG LEU 37 - QG1 VAL 4 14.286% * 0.0457% (0.28 1.0 1.00 0.02 0.02) = 0.046%
HD2 LYS+ 33 - QG1 VAL 4 14.286% * 0.0366% (0.22 1.0 1.00 0.02 0.02) = 0.037%
Peak 268 (0.70, 0.63, 62.90 ppm):
6 chemical-shift based assignments, quality = 0.806, support = 4.36, residual support = 51.8:
O T QG2 VAL 4 - QG1 VAL 4 16.667% * 72.5267% (0.97 10.0 10.00 4.90 70.87) = 72.527% kept
T QG2 THR 10 - QG1 VAL 4 16.667% * 24.7930% (0.33 1.0 10.00 3.17 1.69) = 24.793% kept
QG2 VAL 73 - QG1 VAL 4 16.667% * 2.4700% (0.98 1.0 1.00 0.67 0.11) = 2.470% kept
QD1 ILE 79 - QG1 VAL 4 16.667% * 0.0725% (0.97 1.0 1.00 0.02 0.02) = 0.073%
QD1 LEU 57 - QG1 VAL 4 16.667% * 0.0725% (0.97 1.0 1.00 0.02 0.02) = 0.073%
QG1 VAL 82 - QG1 VAL 4 16.667% * 0.0652% (0.87 1.0 1.00 0.02 0.02) = 0.065%
Peak 269 (4.36, 0.63, 62.90 ppm):
10 chemical-shift based assignments, quality = 0.85, support = 5.02, residual support = 67.9:
O T HA VAL 4 - QG1 VAL 4 10.000% * 95.8499% (0.87 10.0 10.00 5.19 70.87) = 95.850% kept
HA LYS+ 69 - QG1 VAL 4 10.000% * 2.6572% (0.28 1.0 1.00 1.73 0.32) = 2.657% kept
HB2 SER 67 - QG1 VAL 4 10.000% * 1.1873% (0.98 1.0 1.00 0.22 0.02) = 1.187% kept
HA ALA 65 - QG1 VAL 4 10.000% * 0.0885% (0.80 1.0 1.00 0.02 0.13) = 0.088%
HA LYS+ 58 - QG1 VAL 4 10.000% * 0.0581% (0.53 1.0 1.00 0.02 0.17) = 0.058%
HA ASN 29 - QG1 VAL 4 10.000% * 0.0454% (0.41 1.0 1.00 0.02 0.02) = 0.045%
HA ARG+ 110 - QG1 VAL 4 10.000% * 0.0415% (0.38 1.0 1.00 0.02 0.02) = 0.041%
HA LYS+ 66 - QG1 VAL 4 10.000% * 0.0377% (0.34 1.0 1.00 0.02 0.02) = 0.038%
HA ASP- 30 - QG1 VAL 4 10.000% * 0.0194% (0.18 1.0 1.00 0.02 0.02) = 0.019%
HA ASP- 70 - QG1 VAL 4 10.000% * 0.0150% (0.14 1.0 1.00 0.02 0.46) = 0.015%
Peak 270 (0.71, 0.71, 61.60 ppm):
1 diagonal assignment:
* QG2 VAL 4 - QG2 VAL 4 (1.00) kept
Peak 271 (0.64, 0.71, 61.60 ppm):
5 chemical-shift based assignments, quality = 0.893, support = 4.73, residual support = 58.7:
O T QG1 VAL 4 - QG2 VAL 4 20.000% * 78.4971% (0.97 10.0 10.00 4.90 70.87) = 78.497% kept
QB ALA 24 - QG2 VAL 4 20.000% * 15.2303% (0.73 1.0 1.00 5.16 20.09) = 15.230% kept
QD1 ILE 48 - QG2 VAL 4 20.000% * 3.1952% (0.53 1.0 1.00 1.49 0.02) = 3.195% kept
QG2 THR 10 - QG2 VAL 4 20.000% * 1.8724% (0.19 1.0 1.00 2.39 1.69) = 1.872% kept
QD1 LEU 31 - QG2 VAL 4 20.000% * 1.2051% (0.38 1.0 1.00 0.79 0.02) = 1.205% kept
Peak 272 (1.69, 0.71, 61.60 ppm):
7 chemical-shift based assignments, quality = 0.605, support = 4.32, residual support = 68.9:
O T HB VAL 4 - QG2 VAL 4 14.286% * 97.2187% (0.61 10.0 10.00 4.44 70.87) = 97.219% kept
QB LYS+ 92 - QG2 VAL 4 14.286% * 1.4503% (0.53 1.0 1.00 0.34 0.02) = 1.450% kept
QD LYS+ 109 - QG2 VAL 4 14.286% * 1.1304% (0.65 1.0 1.00 0.22 2.66) = 1.130% kept
QB LYS+ 119 - QG2 VAL 4 14.286% * 0.0602% (0.38 1.0 1.00 0.02 0.02) = 0.060%
QB LYS+ 120 - QG2 VAL 4 14.286% * 0.0602% (0.38 1.0 1.00 0.02 0.02) = 0.060%
HG LEU 37 - QG2 VAL 4 14.286% * 0.0446% (0.28 1.0 1.00 0.02 0.02) = 0.045%
HD2 LYS+ 33 - QG2 VAL 4 14.286% * 0.0357% (0.22 1.0 1.00 0.02 0.02) = 0.036%
Peak 273 (4.36, 0.71, 61.60 ppm):
10 chemical-shift based assignments, quality = 0.914, support = 4.75, residual support = 67.7:
O T HA VAL 4 - QG2 VAL 4 10.000% * 95.4688% (0.92 10.0 10.00 4.95 70.87) = 95.469% kept
HA LYS+ 58 - QG2 VAL 4 10.000% * 1.6823% (0.61 1.0 1.00 0.54 0.17) = 1.682% kept
HB2 SER 67 - QG2 VAL 4 10.000% * 1.3587% (0.95 1.0 1.00 0.28 0.02) = 1.359% kept
HA ALA 65 - QG2 VAL 4 10.000% * 1.3156% (0.73 1.0 1.00 0.35 0.13) = 1.316% kept
HA ARG+ 110 - QG2 VAL 4 10.000% * 0.0464% (0.45 1.0 1.00 0.02 0.02) = 0.046%
HA ASN 29 - QG2 VAL 4 10.000% * 0.0353% (0.34 1.0 1.00 0.02 0.02) = 0.035%
HA LYS+ 66 - QG2 VAL 4 10.000% * 0.0288% (0.28 1.0 1.00 0.02 0.02) = 0.029%
HA ASP- 30 - QG2 VAL 4 10.000% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.023%
HA LYS+ 69 - QG2 VAL 4 10.000% * 0.0230% (0.22 1.0 1.00 0.02 0.32) = 0.023%
HA ASP- 70 - QG2 VAL 4 10.000% * 0.0181% (0.18 1.0 1.00 0.02 0.46) = 0.018%
Peak 274 (3.88, 3.88, 22.78 ppm):
2 diagonal assignments:
* HA VAL 38 - HA VAL 38 (0.64) kept
HB3 SER 45 - HB3 SER 45 (0.23) kept
Peak 275 (2.06, 3.88, 22.78 ppm):
18 chemical-shift based assignments, quality = 0.697, support = 4.11, residual support = 71.4:
O T HB VAL 38 - HA VAL 38 5.556% * 92.6060% (0.72 10.0 10.00 4.35 76.91) = 92.606% kept
HB VAL 43 - HA VAL 38 5.556% * 3.8878% (0.36 1.0 1.00 1.68 3.97) = 3.888% kept
HB2 GLN 56 - HA VAL 38 5.556% * 2.4608% (0.74 1.0 1.00 0.52 0.02) = 2.461% kept
T HB VAL 97 - HA VAL 38 5.556% * 0.3187% (0.25 1.0 10.00 0.02 0.71) = 0.319%
T HB VAL 38 - HB3 SER 45 5.556% * 0.2874% (0.22 1.0 10.00 0.02 0.02) = 0.287%
T HB VAL 97 - HB3 SER 45 5.556% * 0.0989% (0.08 1.0 10.00 0.02 0.02) = 0.099%
HB2 LEU 31 - HA VAL 38 5.556% * 0.0926% (0.72 1.0 1.00 0.02 0.02) = 0.093%
HG3 GLN 49 - HA VAL 38 5.556% * 0.0585% (0.45 1.0 1.00 0.02 0.02) = 0.058%
QG MET 96 - HA VAL 38 5.556% * 0.0388% (0.30 1.0 1.00 0.02 0.51) = 0.039%
HB2 GLN 56 - HB3 SER 45 5.556% * 0.0296% (0.23 1.0 1.00 0.02 0.02) = 0.030%
HB2 LEU 31 - HB3 SER 45 5.556% * 0.0287% (0.22 1.0 1.00 0.02 0.02) = 0.029%
QB MET 18 - HA VAL 38 5.556% * 0.0204% (0.16 1.0 1.00 0.02 0.02) = 0.020%
HG3 GLN 49 - HB3 SER 45 5.556% * 0.0181% (0.14 1.0 1.00 0.02 0.90) = 0.018%
HB VAL 114 - HA VAL 38 5.556% * 0.0159% (0.12 1.0 1.00 0.02 0.02) = 0.016%
HB VAL 43 - HB3 SER 45 5.556% * 0.0144% (0.11 1.0 1.00 0.02 17.37) = 0.014%
QG MET 96 - HB3 SER 45 5.556% * 0.0120% (0.09 1.0 1.00 0.02 0.02) = 0.012%
QB MET 18 - HB3 SER 45 5.556% * 0.0063% (0.05 1.0 1.00 0.02 0.02) = 0.006%
HB VAL 114 - HB3 SER 45 5.556% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.005%
Peak 276 (1.00, 3.88, 22.78 ppm):
12 chemical-shift based assignments, quality = 0.685, support = 2.74, residual support = 25.6:
O T QG1 VAL 38 - HA VAL 38 8.333% * 28.3270% (0.80 10.0 10.00 4.50 76.91) = 28.327% kept
T QG1 VAL 43 - HA VAL 38 8.333% * 27.7661% (0.78 1.0 10.00 2.04 3.97) = 27.766% kept
T QG2 THR 10 - HA VAL 38 8.333% * 25.0595% (0.80 1.0 10.00 1.77 3.95) = 25.059% kept
T QG2 THR 10 - HB3 SER 45 8.333% * 8.7798% (0.25 1.0 10.00 3.63 10.12) = 8.780% kept
T QG1 VAL 43 - HB3 SER 45 8.333% * 4.6029% (0.24 1.0 10.00 1.07 17.37) = 4.603% kept
T QG2 THR 41 - HB3 SER 45 8.333% * 2.9990% (0.08 1.0 10.00 2.54 1.88) = 2.999% kept
T QG1 VAL 38 - HB3 SER 45 8.333% * 1.8354% (0.25 1.0 10.00 0.42 0.02) = 1.835% kept
T QG2 THR 106 - HA VAL 38 8.333% * 0.2680% (0.76 1.0 10.00 0.02 0.02) = 0.268%
T QG2 THR 62 - HA VAL 38 8.333% * 0.2057% (0.58 1.0 10.00 0.02 0.79) = 0.206%
T QG2 THR 106 - HB3 SER 45 8.333% * 0.0832% (0.24 1.0 10.00 0.02 0.02) = 0.083%
T QG2 THR 62 - HB3 SER 45 8.333% * 0.0638% (0.18 1.0 10.00 0.02 0.02) = 0.064%
QG2 THR 41 - HA VAL 38 8.333% * 0.0097% (0.27 1.0 1.00 0.02 2.99) = 0.010%
Peak 277 (0.89, 3.88, 22.78 ppm):
16 chemical-shift based assignments, quality = 0.611, support = 3.44, residual support = 43.3:
O T QG2 VAL 38 - HA VAL 38 6.250% * 41.7429% (0.80 10.0 10.00 4.35 76.91) = 41.743% kept
T QG2 THR 10 - HA VAL 38 6.250% * 30.9491% (0.67 1.0 10.00 1.77 3.95) = 30.949% kept
T QG1 VAL 39 - HA VAL 38 6.250% * 15.6666% (0.30 1.0 10.00 4.37 56.85) = 15.667% kept
T QG2 THR 10 - HB3 SER 45 6.250% * 10.8433% (0.21 1.0 10.00 3.63 10.12) = 10.843% kept
T QD1 LEU 7 - HA VAL 38 6.250% * 0.1716% (0.33 1.0 10.00 0.02 0.02) = 0.172%
T QG1 VAL 97 - HA VAL 38 6.250% * 0.1567% (0.30 1.0 10.00 0.02 0.71) = 0.157%
T QG2 VAL 38 - HB3 SER 45 6.250% * 0.1296% (0.25 1.0 10.00 0.02 0.02) = 0.130%
T QD1 LEU 50 - HA VAL 38 6.250% * 0.0929% (0.18 1.0 10.00 0.02 0.02) = 0.093%
T QD1 LEU 7 - HB3 SER 45 6.250% * 0.0533% (0.10 1.0 10.00 0.02 0.02) = 0.053%
T QG1 VAL 97 - HB3 SER 45 6.250% * 0.0486% (0.09 1.0 10.00 0.02 0.02) = 0.049%
T QG1 VAL 39 - HB3 SER 45 6.250% * 0.0486% (0.09 1.0 10.00 0.02 0.02) = 0.049%
QG1 VAL 114 - HA VAL 38 6.250% * 0.0362% (0.69 1.0 1.00 0.02 0.02) = 0.036%
T QD1 LEU 50 - HB3 SER 45 6.250% * 0.0288% (0.06 1.0 10.00 0.02 0.02) = 0.029%
QG1 VAL 73 - HA VAL 38 6.250% * 0.0157% (0.30 1.0 1.00 0.02 0.17) = 0.016%
QG1 VAL 114 - HB3 SER 45 6.250% * 0.0112% (0.22 1.0 1.00 0.02 0.02) = 0.011%
QG1 VAL 73 - HB3 SER 45 6.250% * 0.0049% (0.09 1.0 1.00 0.02 0.02) = 0.005%
Peak 279 (3.87, 3.87, 63.22 ppm):
1 diagonal assignment:
* HA VAL 39 - HA VAL 39 (0.83) kept
Peak 281 (0.84, 3.87, 63.22 ppm):
12 chemical-shift based assignments, quality = 0.734, support = 3.04, residual support = 27.3:
O T QG2 VAL 39 - HA VAL 39 8.333% * 35.9923% (0.80 10.0 10.00 4.32 63.05) = 35.992% kept
T HG LEU 71 - HA VAL 39 8.333% * 35.1231% (0.78 1.0 10.00 2.20 7.47) = 35.123% kept
T QG2 THR 10 - HA VAL 39 8.333% * 26.6279% (0.59 1.0 10.00 2.67 7.35) = 26.628% kept
T QG1 VAL 84 - HA VAL 39 8.333% * 1.4444% (0.76 1.0 10.00 0.08 0.15) = 1.444% kept
T QG2 VAL 84 - HA VAL 39 8.333% * 0.3796% (0.85 1.0 10.00 0.02 0.15) = 0.380%
T QD1 LEU 68 - HA VAL 39 8.333% * 0.2154% (0.48 1.0 10.00 0.02 0.02) = 0.215%
T QD1 LEU 50 - HA VAL 39 8.333% * 0.0847% (0.19 1.0 10.00 0.02 0.02) = 0.085%
QG2 ILE 79 - HA VAL 39 8.333% * 0.0377% (0.84 1.0 1.00 0.02 0.02) = 0.038%
QG2 ILE 9 - HA VAL 39 8.333% * 0.0351% (0.78 1.0 1.00 0.02 0.02) = 0.035%
QD1 ILE 9 - HA VAL 39 8.333% * 0.0318% (0.71 1.0 1.00 0.02 0.02) = 0.032%
QD2 LEU 37 - HA VAL 39 8.333% * 0.0185% (0.41 1.0 1.00 0.02 11.54) = 0.019%
QD2 LEU 61 - HA VAL 39 8.333% * 0.0095% (0.21 1.0 1.00 0.02 0.02) = 0.009%
Peak 282 (0.92, 3.87, 63.22 ppm):
8 chemical-shift based assignments, quality = 0.731, support = 3.25, residual support = 32.5:
O T QG1 VAL 39 - HA VAL 39 12.500% * 38.8810% (0.80 10.0 10.00 4.47 63.05) = 38.881% kept
T QG2 THR 10 - HA VAL 39 12.500% * 36.7599% (0.76 1.0 10.00 2.67 7.35) = 36.760% kept
T QG1 VAL 97 - HA VAL 39 12.500% * 11.5656% (0.80 1.0 10.00 0.59 0.70) = 11.566% kept
T QG2 VAL 38 - HA VAL 39 12.500% * 9.1508% (0.19 1.0 10.00 4.34 56.85) = 9.151% kept
QG1 VAL 73 - HA VAL 39 12.500% * 3.5951% (0.80 1.0 1.00 1.85 0.71) = 3.595% kept
QD1 LEU 37 - HA VAL 39 12.500% * 0.0357% (0.74 1.0 1.00 0.02 11.54) = 0.036%
HG3 ARG+ 74 - HA VAL 39 12.500% * 0.0063% (0.13 1.0 1.00 0.02 0.02) = 0.006%
HG LEU 57 - HA VAL 39 12.500% * 0.0056% (0.11 1.0 1.00 0.02 0.02) = 0.006%
Peak 283 (1.87, 3.87, 63.22 ppm):
11 chemical-shift based assignments, quality = 0.601, support = 4.32, residual support = 55.4:
O T HB VAL 39 - HA VAL 39 9.091% * 87.8186% (0.62 10.0 10.00 4.88 63.05) = 87.819% kept
T HG3 PRO 17 - HA VAL 39 9.091% * 8.2496% (0.45 1.0 10.00 0.26 0.02) = 8.250% kept
QB GLU- 98 - HA VAL 39 9.091% * 2.2481% (0.74 1.0 1.00 0.43 0.02) = 2.248% kept
QB GLU- 89 - HA VAL 39 9.091% * 1.1153% (0.55 1.0 1.00 0.29 0.02) = 1.115% kept
HB2 LYS+ 69 - HA VAL 39 9.091% * 0.1209% (0.85 1.0 1.00 0.02 0.02) = 0.121%
QB GLU- 60 - HA VAL 39 9.091% * 0.1207% (0.85 1.0 1.00 0.02 0.02) = 0.121%
HB2 LYS+ 58 - HA VAL 39 9.091% * 0.1049% (0.74 1.0 1.00 0.02 0.02) = 0.105%
QB GLU- 101 - HA VAL 39 9.091% * 0.0589% (0.41 1.0 1.00 0.02 0.02) = 0.059%
QB LYS+ 32 - HA VAL 39 9.091% * 0.0589% (0.41 1.0 1.00 0.02 0.02) = 0.059%
HB VAL 82 - HA VAL 39 9.091% * 0.0589% (0.41 1.0 1.00 0.02 0.70) = 0.059%
HG3 GLU- 3 - HA VAL 39 9.091% * 0.0454% (0.32 1.0 1.00 0.02 0.02) = 0.045%
Peak 284 (2.06, 2.06, 33.13 ppm):
2 diagonal assignments:
* HB VAL 38 - HB VAL 38 (0.79) kept
HB VAL 97 - HB VAL 97 (0.04) kept
Peak 285 (1.87, 1.87, 33.13 ppm):
1 diagonal assignment:
* HB VAL 39 - HB VAL 39 (0.36) kept
Peak 286 (0.84, 1.87, 33.13 ppm):
12 chemical-shift based assignments, quality = 0.416, support = 3.8, residual support = 38.4:
O T QG2 VAL 39 - HB VAL 39 8.333% * 55.7223% (0.47 10.0 10.00 4.97 63.05) = 55.722% kept
T QG2 THR 10 - HB VAL 39 8.333% * 41.2246% (0.35 1.0 10.00 2.42 7.35) = 41.225% kept
HG LEU 71 - HB VAL 39 8.333% * 2.6898% (0.46 1.0 1.00 0.99 7.47) = 2.690% kept
QG2 VAL 84 - HB VAL 39 8.333% * 0.0588% (0.49 1.0 1.00 0.02 0.15) = 0.059%
QG2 ILE 79 - HB VAL 39 8.333% * 0.0584% (0.49 1.0 1.00 0.02 0.02) = 0.058%
QG2 ILE 9 - HB VAL 39 8.333% * 0.0544% (0.46 1.0 1.00 0.02 0.02) = 0.054%
QG1 VAL 84 - HB VAL 39 8.333% * 0.0528% (0.44 1.0 1.00 0.02 0.15) = 0.053%
QD1 ILE 9 - HB VAL 39 8.333% * 0.0492% (0.41 1.0 1.00 0.02 0.02) = 0.049%
QD1 LEU 68 - HB VAL 39 8.333% * 0.0333% (0.28 1.0 1.00 0.02 0.02) = 0.033%
QD2 LEU 37 - HB VAL 39 8.333% * 0.0287% (0.24 1.0 1.00 0.02 11.54) = 0.029%
QD2 LEU 61 - HB VAL 39 8.333% * 0.0147% (0.12 1.0 1.00 0.02 0.02) = 0.015%
QD1 LEU 50 - HB VAL 39 8.333% * 0.0131% (0.11 1.0 1.00 0.02 0.02) = 0.013%
Peak 287 (0.92, 1.87, 33.13 ppm):
8 chemical-shift based assignments, quality = 0.443, support = 3.67, residual support = 34.8:
O T QG1 VAL 39 - HB VAL 39 12.500% * 46.9629% (0.47 10.0 10.00 5.09 63.05) = 46.963% kept
T QG2 THR 10 - HB VAL 39 12.500% * 44.4009% (0.44 1.0 10.00 2.42 7.35) = 44.401% kept
QG2 VAL 38 - HB VAL 39 12.500% * 2.7913% (0.11 1.0 1.00 5.05 56.85) = 2.791% kept
QG1 VAL 73 - HB VAL 39 12.500% * 2.6560% (0.47 1.0 1.00 1.13 0.71) = 2.656% kept
QD1 LEU 37 - HB VAL 39 12.500% * 2.5215% (0.43 1.0 1.00 1.17 11.54) = 2.522% kept
QG1 VAL 97 - HB VAL 39 12.500% * 0.6531% (0.47 1.0 1.00 0.28 0.70) = 0.653%
HG3 ARG+ 74 - HB VAL 39 12.500% * 0.0077% (0.08 1.0 1.00 0.02 0.02) = 0.008%
HG LEU 57 - HB VAL 39 12.500% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007%
Peak 288 (1.01, 2.06, 33.13 ppm):
12 chemical-shift based assignments, quality = 0.755, support = 2.63, residual support = 39.2:
O T QG1 VAL 38 - HB VAL 38 8.333% * 48.7157% (0.79 10.0 10.00 3.98 76.91) = 48.716% kept
T QG1 VAL 43 - HB VAL 38 8.333% * 36.2412% (0.74 1.0 10.00 1.58 3.97) = 36.241% kept
T QG2 THR 62 - HB VAL 38 8.333% * 9.6925% (0.67 1.0 10.00 0.47 0.79) = 9.692% kept
QG2 THR 10 - HB VAL 38 8.333% * 4.3996% (0.81 1.0 1.00 1.77 3.95) = 4.400% kept
T QG2 THR 106 - HB VAL 38 8.333% * 0.4926% (0.80 1.0 10.00 0.02 0.02) = 0.493%
T QG2 THR 10 - HB VAL 97 8.333% * 0.1136% (0.18 1.0 10.00 0.02 0.02) = 0.114%
T QG2 THR 106 - HB VAL 97 8.333% * 0.1127% (0.18 1.0 10.00 0.02 0.02) = 0.113%
T QG1 VAL 38 - HB VAL 97 8.333% * 0.1115% (0.18 1.0 10.00 0.02 0.71) = 0.111%
T QG2 THR 62 - HB VAL 97 8.333% * 0.0950% (0.15 1.0 10.00 0.02 0.02) = 0.095%
QG2 THR 41 - HB VAL 38 8.333% * 0.0124% (0.20 1.0 1.00 0.02 2.99) = 0.012%
QG1 VAL 43 - HB VAL 97 8.333% * 0.0105% (0.17 1.0 1.00 0.02 0.02) = 0.010%
QG2 THR 41 - HB VAL 97 8.333% * 0.0028% (0.05 1.0 1.00 0.02 0.02) = 0.003%
Peak 289 (3.89, 2.06, 33.13 ppm):
24 chemical-shift based assignments, quality = 0.753, support = 4.31, residual support = 74.6:
O T HA VAL 38 - HB VAL 38 4.167% * 92.5907% (0.80 10.0 10.00 4.35 76.91) = 92.591% kept
HA VAL 39 - HB VAL 38 4.167% * 5.9987% (0.22 1.0 1.00 4.62 56.85) = 5.999% kept
T HB3 SER 45 - HB VAL 38 4.167% * 0.6043% (0.52 1.0 10.00 0.02 0.02) = 0.604%
T HA VAL 38 - HB VAL 97 4.167% * 0.2118% (0.18 1.0 10.00 0.02 0.71) = 0.212%
T HB3 SER 45 - HB VAL 97 4.167% * 0.1383% (0.12 1.0 10.00 0.02 0.02) = 0.138%
HA LYS+ 33 - HB VAL 38 4.167% * 0.0934% (0.81 1.0 1.00 0.02 0.02) = 0.093%
HA LEU 68 - HB VAL 38 4.167% * 0.0604% (0.52 1.0 1.00 0.02 0.02) = 0.060%
HB3 SER 27 - HB VAL 38 4.167% * 0.0491% (0.42 1.0 1.00 0.02 0.02) = 0.049%
HB3 SER 67 - HB VAL 38 4.167% * 0.0491% (0.42 1.0 1.00 0.02 0.02) = 0.049%
HA1 GLY 108 - HB VAL 38 4.167% * 0.0419% (0.36 1.0 1.00 0.02 0.02) = 0.042%
HA LYS+ 33 - HB VAL 97 4.167% * 0.0214% (0.18 1.0 1.00 0.02 0.02) = 0.021%
QB SER 95 - HB VAL 38 4.167% * 0.0208% (0.18 1.0 1.00 0.02 0.02) = 0.021%
HB THR 41 - HB VAL 38 4.167% * 0.0208% (0.18 1.0 1.00 0.02 2.99) = 0.021%
HA2 GLY 76 - HB VAL 38 4.167% * 0.0164% (0.14 1.0 1.00 0.02 0.02) = 0.016%
HD3 PRO 23 - HB VAL 38 4.167% * 0.0144% (0.12 1.0 1.00 0.02 0.02) = 0.014%
HA LEU 68 - HB VAL 97 4.167% * 0.0138% (0.12 1.0 1.00 0.02 0.02) = 0.014%
HB3 SER 27 - HB VAL 97 4.167% * 0.0112% (0.10 1.0 1.00 0.02 0.02) = 0.011%
HB3 SER 67 - HB VAL 97 4.167% * 0.0112% (0.10 1.0 1.00 0.02 0.02) = 0.011%
HA1 GLY 108 - HB VAL 97 4.167% * 0.0096% (0.08 1.0 1.00 0.02 0.02) = 0.010%
HA VAL 39 - HB VAL 97 4.167% * 0.0059% (0.05 1.0 1.00 0.02 0.70) = 0.006%
QB SER 95 - HB VAL 97 4.167% * 0.0048% (0.04 1.0 1.00 0.02 0.02) = 0.005%
HB THR 41 - HB VAL 97 4.167% * 0.0048% (0.04 1.0 1.00 0.02 0.02) = 0.005%
HA2 GLY 76 - HB VAL 97 4.167% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.004%
HD3 PRO 23 - HB VAL 97 4.167% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.003%
Peak 290 (3.87, 1.87, 33.13 ppm):
12 chemical-shift based assignments, quality = 0.475, support = 4.64, residual support = 60.0:
O T HA VAL 39 - HB VAL 39 8.333% * 90.5013% (0.49 10.0 10.00 4.88 63.05) = 90.501% kept
HB THR 41 - HB VAL 39 8.333% * 5.5392% (0.50 1.0 1.00 1.21 17.22) = 5.539% kept
HA VAL 38 - HB VAL 39 8.333% * 3.4786% (0.09 1.0 1.00 4.35 56.85) = 3.479% kept
QB SER 95 - HB VAL 39 8.333% * 0.0913% (0.50 1.0 1.00 0.02 1.25) = 0.091%
HA1 GLY 108 - HB VAL 39 8.333% * 0.0819% (0.44 1.0 1.00 0.02 0.02) = 0.082%
HB3 SER 67 - HB VAL 39 8.333% * 0.0763% (0.41 1.0 1.00 0.02 0.02) = 0.076%
HA LEU 68 - HB VAL 39 8.333% * 0.0663% (0.36 1.0 1.00 0.02 0.02) = 0.066%
HB3 SER 45 - HB VAL 39 8.333% * 0.0663% (0.36 1.0 1.00 0.02 0.02) = 0.066%
HD2 PRO 17 - HB VAL 39 8.333% * 0.0343% (0.19 1.0 1.00 0.02 0.02) = 0.034%
QB SER 103 - HB VAL 39 8.333% * 0.0282% (0.15 1.0 1.00 0.02 0.02) = 0.028%
HA LYS+ 33 - HB VAL 39 8.333% * 0.0203% (0.11 1.0 1.00 0.02 0.02) = 0.020%
HA1 GLY 64 - HB VAL 39 8.333% * 0.0160% (0.09 1.0 1.00 0.02 0.02) = 0.016%
Peak 295 (0.89, 0.89, 62.90 ppm):
2 diagonal assignments:
* QG2 VAL 38 - QG2 VAL 38 (0.93) kept
QG1 VAL 97 - QG1 VAL 97 (0.02) kept
Peak 296 (1.00, 1.00, 63.22 ppm):
3 diagonal assignments:
* QG1 VAL 38 - QG1 VAL 38 (1.00) kept
QG2 THR 106 - QG2 THR 106 (0.85) kept
QG2 THR 62 - QG2 THR 62 (0.47) kept
Peak 297 (2.06, 1.00, 63.22 ppm):
27 chemical-shift based assignments, quality = 0.786, support = 2.94, residual support = 54.5:
O T HB VAL 38 - QG1 VAL 38 3.704% * 70.0740% (0.92 10.0 10.00 3.98 76.91) = 70.074% kept
T HB VAL 43 - QG1 VAL 38 3.704% * 13.8561% (0.49 1.0 10.00 0.75 3.97) = 13.856% kept
T HB VAL 38 - QG2 THR 62 3.704% * 11.2635% (0.63 1.0 10.00 0.47 0.79) = 11.264% kept
T QB MET 18 - QG2 THR 106 3.704% * 1.0682% (0.16 1.0 10.00 0.17 0.02) = 1.068% kept
T QB MET 18 - QG2 THR 62 3.704% * 0.7713% (0.12 1.0 10.00 0.17 0.02) = 0.771%
T HB VAL 38 - QG2 THR 106 3.704% * 0.6483% (0.85 1.0 10.00 0.02 0.02) = 0.648%
T QB MET 18 - QG1 VAL 38 3.704% * 0.6010% (0.17 1.0 10.00 0.09 0.02) = 0.601%
T HB VAL 43 - QG2 THR 106 3.704% * 0.3418% (0.45 1.0 10.00 0.02 0.02) = 0.342%
T HB VAL 43 - QG2 THR 62 3.704% * 0.2544% (0.33 1.0 10.00 0.02 0.02) = 0.254%
T HB VAL 97 - QG1 VAL 38 3.704% * 0.2111% (0.28 1.0 10.00 0.02 0.71) = 0.211%
T HB VAL 97 - QG2 THR 106 3.704% * 0.1953% (0.26 1.0 10.00 0.02 0.02) = 0.195%
T HB VAL 97 - QG2 THR 62 3.704% * 0.1453% (0.19 1.0 10.00 0.02 0.02) = 0.145%
HB2 GLN 56 - QG1 VAL 38 3.704% * 0.0718% (0.94 1.0 1.00 0.02 0.02) = 0.072%
HB2 LEU 31 - QG1 VAL 38 3.704% * 0.0701% (0.92 1.0 1.00 0.02 0.02) = 0.070%
HB2 GLN 56 - QG2 THR 106 3.704% * 0.0664% (0.87 1.0 1.00 0.02 0.02) = 0.066%
HB2 LEU 31 - QG2 THR 106 3.704% * 0.0648% (0.85 1.0 1.00 0.02 0.02) = 0.065%
HB2 GLN 56 - QG2 THR 62 3.704% * 0.0494% (0.65 1.0 1.00 0.02 0.02) = 0.049%
HB2 LEU 31 - QG2 THR 62 3.704% * 0.0482% (0.63 1.0 1.00 0.02 0.02) = 0.048%
HG3 GLN 49 - QG1 VAL 38 3.704% * 0.0399% (0.52 1.0 1.00 0.02 0.02) = 0.040%
HG3 GLN 49 - QG2 THR 106 3.704% * 0.0369% (0.49 1.0 1.00 0.02 0.02) = 0.037%
HG3 GLN 49 - QG2 THR 62 3.704% * 0.0275% (0.36 1.0 1.00 0.02 0.02) = 0.027%
QG MET 96 - QG1 VAL 38 3.704% * 0.0259% (0.34 1.0 1.00 0.02 0.51) = 0.026%
QG MET 96 - QG2 THR 106 3.704% * 0.0240% (0.31 1.0 1.00 0.02 0.02) = 0.024%
QG MET 96 - QG2 THR 62 3.704% * 0.0178% (0.23 1.0 1.00 0.02 0.02) = 0.018%
HB VAL 114 - QG1 VAL 38 3.704% * 0.0103% (0.14 1.0 1.00 0.02 0.02) = 0.010%
HB VAL 114 - QG2 THR 106 3.704% * 0.0095% (0.12 1.0 1.00 0.02 0.02) = 0.010%
HB VAL 114 - QG2 THR 62 3.704% * 0.0071% (0.09 1.0 1.00 0.02 0.02) = 0.007%
Peak 298 (3.89, 1.00, 63.22 ppm):
36 chemical-shift based assignments, quality = 0.891, support = 3.87, residual support = 65.2:
O T HA VAL 38 - QG1 VAL 38 2.778% * 81.7207% (0.99 10.0 10.00 4.50 76.91) = 81.721% kept
T HB3 SER 45 - QG1 VAL 38 2.778% * 11.1346% (0.65 1.0 10.00 0.42 0.02) = 11.135% kept
HA VAL 39 - QG1 VAL 38 2.778% * 4.0832% (0.28 1.0 1.00 3.56 56.85) = 4.083% kept
T HA VAL 38 - QG2 THR 106 2.778% * 0.7561% (0.91 1.0 10.00 0.02 0.02) = 0.756%
T HA VAL 38 - QG2 THR 62 2.778% * 0.5626% (0.68 1.0 10.00 0.02 0.79) = 0.563%
T HB3 SER 45 - QG2 THR 106 2.778% * 0.4935% (0.60 1.0 10.00 0.02 0.02) = 0.493%
T HB3 SER 45 - QG2 THR 62 2.778% * 0.3672% (0.44 1.0 10.00 0.02 0.02) = 0.367%
HA LYS+ 33 - QG1 VAL 38 2.778% * 0.0825% (1.00 1.0 1.00 0.02 0.02) = 0.082%
HA LYS+ 33 - QG2 THR 106 2.778% * 0.0763% (0.92 1.0 1.00 0.02 0.02) = 0.076%
HA LYS+ 33 - QG2 THR 62 2.778% * 0.0568% (0.69 1.0 1.00 0.02 0.02) = 0.057%
HA LEU 68 - QG1 VAL 38 2.778% * 0.0533% (0.65 1.0 1.00 0.02 0.02) = 0.053%
HA LEU 68 - QG2 THR 106 2.778% * 0.0493% (0.60 1.0 1.00 0.02 0.02) = 0.049%
HB3 SER 67 - QG1 VAL 38 2.778% * 0.0434% (0.52 1.0 1.00 0.02 0.02) = 0.043%
HB3 SER 27 - QG1 VAL 38 2.778% * 0.0434% (0.52 1.0 1.00 0.02 0.02) = 0.043%
HB3 SER 27 - QG2 THR 106 2.778% * 0.0401% (0.49 1.0 1.00 0.02 0.02) = 0.040%
HB3 SER 67 - QG2 THR 106 2.778% * 0.0401% (0.49 1.0 1.00 0.02 0.02) = 0.040%
HA1 GLY 108 - QG1 VAL 38 2.778% * 0.0370% (0.45 1.0 1.00 0.02 0.02) = 0.037%
HA LEU 68 - QG2 THR 62 2.778% * 0.0367% (0.44 1.0 1.00 0.02 0.02) = 0.037%
HA1 GLY 108 - QG2 THR 106 2.778% * 0.0342% (0.41 1.0 1.00 0.02 0.02) = 0.034%
HB3 SER 27 - QG2 THR 62 2.778% * 0.0299% (0.36 1.0 1.00 0.02 0.02) = 0.030%
HB3 SER 67 - QG2 THR 62 2.778% * 0.0299% (0.36 1.0 1.00 0.02 0.02) = 0.030%
HA1 GLY 108 - QG2 THR 62 2.778% * 0.0254% (0.31 1.0 1.00 0.02 0.02) = 0.025%
HA VAL 39 - QG2 THR 106 2.778% * 0.0212% (0.26 1.0 1.00 0.02 0.02) = 0.021%
HB THR 41 - QG1 VAL 38 2.778% * 0.0184% (0.22 1.0 1.00 0.02 2.99) = 0.018%
QB SER 95 - QG1 VAL 38 2.778% * 0.0184% (0.22 1.0 1.00 0.02 0.02) = 0.018%
QB SER 95 - QG2 THR 106 2.778% * 0.0170% (0.21 1.0 1.00 0.02 0.02) = 0.017%
HB THR 41 - QG2 THR 106 2.778% * 0.0170% (0.21 1.0 1.00 0.02 0.02) = 0.017%
HA VAL 39 - QG2 THR 62 2.778% * 0.0158% (0.19 1.0 1.00 0.02 0.41) = 0.016%
HA2 GLY 76 - QG1 VAL 38 2.778% * 0.0144% (0.17 1.0 1.00 0.02 0.02) = 0.014%
HA2 GLY 76 - QG2 THR 106 2.778% * 0.0134% (0.16 1.0 1.00 0.02 0.02) = 0.013%
HD3 PRO 23 - QG1 VAL 38 2.778% * 0.0127% (0.15 1.0 1.00 0.02 0.02) = 0.013%
QB SER 95 - QG2 THR 62 2.778% * 0.0126% (0.15 1.0 1.00 0.02 0.02) = 0.013%
HB THR 41 - QG2 THR 62 2.778% * 0.0126% (0.15 1.0 1.00 0.02 0.02) = 0.013%
HD3 PRO 23 - QG2 THR 106 2.778% * 0.0118% (0.14 1.0 1.00 0.02 0.02) = 0.012%
HA2 GLY 76 - QG2 THR 62 2.778% * 0.0099% (0.12 1.0 1.00 0.02 0.02) = 0.010%
HD3 PRO 23 - QG2 THR 62 2.778% * 0.0088% (0.11 1.0 1.00 0.02 0.02) = 0.009%
Peak 299 (0.89, 1.00, 63.22 ppm):
24 chemical-shift based assignments, quality = 0.838, support = 2.62, residual support = 40.8:
O T QG2 VAL 38 - QG1 VAL 38 4.167% * 47.8438% (0.98 10.0 10.00 3.82 76.91) = 47.844% kept
T QG2 THR 10 - QG1 VAL 38 4.167% * 31.9766% (0.84 1.0 10.00 1.55 3.95) = 31.977% kept
T QG2 THR 10 - QG2 THR 62 4.167% * 13.6289% (0.58 1.0 10.00 0.96 0.95) = 13.629% kept
QG1 VAL 39 - QG1 VAL 38 4.167% * 4.5196% (0.49 1.0 1.00 3.80 56.85) = 4.520% kept
T QG2 VAL 38 - QG2 THR 106 4.167% * 0.4426% (0.90 1.0 10.00 0.02 0.02) = 0.443%
T QG2 THR 10 - QG2 THR 106 4.167% * 0.3811% (0.78 1.0 10.00 0.02 0.02) = 0.381%
T QG2 VAL 38 - QG2 THR 62 4.167% * 0.3294% (0.67 1.0 10.00 0.02 0.79) = 0.329%
T QG1 VAL 97 - QG1 VAL 38 4.167% * 0.2376% (0.49 1.0 10.00 0.02 0.71) = 0.238%
T QG1 VAL 97 - QG2 THR 106 4.167% * 0.2198% (0.45 1.0 10.00 0.02 0.02) = 0.220%
T QG1 VAL 97 - QG2 THR 62 4.167% * 0.1636% (0.33 1.0 10.00 0.02 0.02) = 0.164%
QG1 VAL 114 - QG1 VAL 38 4.167% * 0.0373% (0.76 1.0 1.00 0.02 0.02) = 0.037%
QG1 VAL 114 - QG2 THR 106 4.167% * 0.0345% (0.71 1.0 1.00 0.02 0.02) = 0.035%
QG1 VAL 114 - QG2 THR 62 4.167% * 0.0257% (0.52 1.0 1.00 0.02 0.02) = 0.026%
QG1 VAL 73 - QG1 VAL 38 4.167% * 0.0238% (0.49 1.0 1.00 0.02 0.17) = 0.024%
QG1 VAL 73 - QG2 THR 106 4.167% * 0.0220% (0.45 1.0 1.00 0.02 0.02) = 0.022%
QG1 VAL 39 - QG2 THR 106 4.167% * 0.0220% (0.45 1.0 1.00 0.02 0.02) = 0.022%
QG1 VAL 39 - QG2 THR 62 4.167% * 0.0164% (0.33 1.0 1.00 0.02 0.41) = 0.016%
QG1 VAL 73 - QG2 THR 62 4.167% * 0.0164% (0.33 1.0 1.00 0.02 0.02) = 0.016%
QD1 LEU 7 - QG1 VAL 38 4.167% * 0.0151% (0.31 1.0 1.00 0.02 0.02) = 0.015%
QD1 LEU 7 - QG2 THR 106 4.167% * 0.0139% (0.28 1.0 1.00 0.02 0.02) = 0.014%
QD1 LEU 7 - QG2 THR 62 4.167% * 0.0104% (0.21 1.0 1.00 0.02 0.02) = 0.010%
QD1 LEU 50 - QG1 VAL 38 4.167% * 0.0075% (0.15 1.0 1.00 0.02 0.02) = 0.008%
QD1 LEU 50 - QG2 THR 106 4.167% * 0.0070% (0.14 1.0 1.00 0.02 0.02) = 0.007%
QD1 LEU 50 - QG2 THR 62 4.167% * 0.0052% (0.11 1.0 1.00 0.02 0.02) = 0.005%
Peak 300 (3.89, 0.89, 62.90 ppm):
24 chemical-shift based assignments, quality = 0.798, support = 4.31, residual support = 71.8:
O T HA VAL 38 - QG2 VAL 38 4.167% * 77.3620% (0.96 10.0 10.00 4.35 76.91) = 77.362% kept
T HA VAL 39 - QG2 VAL 38 4.167% * 21.7016% (0.27 1.0 10.00 4.34 56.85) = 21.702% kept
T HB3 SER 45 - QG2 VAL 38 4.167% * 0.5049% (0.62 1.0 10.00 0.02 0.02) = 0.505%
HA LYS+ 33 - QG2 VAL 38 4.167% * 0.0781% (0.97 1.0 1.00 0.02 0.02) = 0.078%
T HA VAL 38 - QG1 VAL 97 4.167% * 0.0538% (0.07 1.0 10.00 0.02 0.71) = 0.054%
HA LEU 68 - QG2 VAL 38 4.167% * 0.0505% (0.62 1.0 1.00 0.02 0.02) = 0.050%
HB3 SER 27 - QG2 VAL 38 4.167% * 0.0411% (0.51 1.0 1.00 0.02 0.02) = 0.041%
HB3 SER 67 - QG2 VAL 38 4.167% * 0.0411% (0.51 1.0 1.00 0.02 0.02) = 0.041%
T HB3 SER 45 - QG1 VAL 97 4.167% * 0.0351% (0.04 1.0 10.00 0.02 0.02) = 0.035%
HA1 GLY 108 - QG2 VAL 38 4.167% * 0.0350% (0.43 1.0 1.00 0.02 0.02) = 0.035%
QB SER 95 - QG2 VAL 38 4.167% * 0.0174% (0.21 1.0 1.00 0.02 0.02) = 0.017%
HB THR 41 - QG2 VAL 38 4.167% * 0.0174% (0.21 1.0 1.00 0.02 2.99) = 0.017%
T HA VAL 39 - QG1 VAL 97 4.167% * 0.0151% (0.02 1.0 10.00 0.02 0.70) = 0.015%
HA2 GLY 76 - QG2 VAL 38 4.167% * 0.0137% (0.17 1.0 1.00 0.02 0.02) = 0.014%
HD3 PRO 23 - QG2 VAL 38 4.167% * 0.0120% (0.15 1.0 1.00 0.02 0.02) = 0.012%
HA LYS+ 33 - QG1 VAL 97 4.167% * 0.0054% (0.07 1.0 1.00 0.02 0.02) = 0.005%
HA LEU 68 - QG1 VAL 97 4.167% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004%
HB3 SER 27 - QG1 VAL 97 4.167% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.003%
HB3 SER 67 - QG1 VAL 97 4.167% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.003%
HA1 GLY 108 - QG1 VAL 97 4.167% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.002%
QB SER 95 - QG1 VAL 97 4.167% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001%
HB THR 41 - QG1 VAL 97 4.167% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001%
HA2 GLY 76 - QG1 VAL 97 4.167% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.001%
HD3 PRO 23 - QG1 VAL 97 4.167% * 0.0008% (0.01 1.0 1.00 0.02 0.02) = 0.001%
Peak 301 (2.06, 0.89, 62.90 ppm):
18 chemical-shift based assignments, quality = 0.858, support = 3.83, residual support = 73.0:
O HB VAL 38 - QG2 VAL 38 5.556% * 94.1999% (0.89 10.0 4.00 76.91) = 94.200% kept
O HB VAL 97 - QG1 VAL 97 5.556% * 1.9737% (0.02 10.0 2.16 26.77) = 1.974% kept
HB2 GLN 56 - QG2 VAL 38 5.556% * 1.6563% (0.91 1.0 0.34 0.02) = 1.656% kept
HB VAL 97 - QG2 VAL 38 5.556% * 1.1871% (0.27 1.0 0.84 0.71) = 1.187% kept
QG MET 96 - QG2 VAL 38 5.556% * 0.6011% (0.33 1.0 0.35 0.51) = 0.601%
QG MET 96 - QG1 VAL 97 5.556% * 0.1235% (0.02 1.0 1.02 1.34) = 0.123%
HB2 LEU 31 - QG2 VAL 38 5.556% * 0.0942% (0.89 1.0 0.02 0.02) = 0.094%
HG3 GLN 49 - QG2 VAL 38 5.556% * 0.0537% (0.51 1.0 0.02 0.02) = 0.054%
HB VAL 43 - QG2 VAL 38 5.556% * 0.0497% (0.47 1.0 0.02 3.97) = 0.050%
QB MET 18 - QG2 VAL 38 5.556% * 0.0179% (0.17 1.0 0.02 0.02) = 0.018%
HB VAL 114 - QG2 VAL 38 5.556% * 0.0138% (0.13 1.0 0.02 0.02) = 0.014%
HB2 GLN 56 - QG1 VAL 97 5.556% * 0.0067% (0.06 1.0 0.02 0.02) = 0.007%
HB2 LEU 31 - QG1 VAL 97 5.556% * 0.0066% (0.06 1.0 0.02 0.02) = 0.007%
HB VAL 38 - QG1 VAL 97 5.556% * 0.0066% (0.06 1.0 0.02 0.71) = 0.007%
HG3 GLN 49 - QG1 VAL 97 5.556% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004%
HB VAL 43 - QG1 VAL 97 5.556% * 0.0035% (0.03 1.0 0.02 0.02) = 0.003%
QB MET 18 - QG1 VAL 97 5.556% * 0.0012% (0.01 1.0 0.02 0.02) = 0.001%
HB VAL 114 - QG1 VAL 97 5.556% * 0.0010% (0.01 1.0 0.02 0.02) = 0.001%
Peak 302 (1.01, 0.89, 62.90 ppm):
12 chemical-shift based assignments, quality = 0.943, support = 3.07, residual support = 38.5:
T QG2 THR 10 - QG2 VAL 38 8.333% * 48.3816% (0.96 1.0 10.00 2.52 3.95) = 48.382% kept
O T QG1 VAL 38 - QG2 VAL 38 8.333% * 47.4582% (0.95 10.0 10.00 3.82 76.91) = 47.458% kept
QG1 VAL 43 - QG2 VAL 38 8.333% * 3.1317% (0.89 1.0 1.00 1.40 3.97) = 3.132% kept
T QG2 THR 106 - QG2 VAL 38 8.333% * 0.4799% (0.96 1.0 10.00 0.02 0.02) = 0.480%
T QG2 THR 62 - QG2 VAL 38 8.333% * 0.4044% (0.81 1.0 10.00 0.02 0.79) = 0.404%
T QG2 THR 10 - QG1 VAL 97 8.333% * 0.0337% (0.07 1.0 10.00 0.02 0.02) = 0.034%
T QG2 THR 106 - QG1 VAL 97 8.333% * 0.0334% (0.07 1.0 10.00 0.02 0.02) = 0.033%
T QG1 VAL 38 - QG1 VAL 97 8.333% * 0.0330% (0.07 1.0 10.00 0.02 0.71) = 0.033%
T QG2 THR 62 - QG1 VAL 97 8.333% * 0.0281% (0.06 1.0 10.00 0.02 0.02) = 0.028%
QG2 THR 41 - QG2 VAL 38 8.333% * 0.0121% (0.24 1.0 1.00 0.02 2.99) = 0.012%
QG1 VAL 43 - QG1 VAL 97 8.333% * 0.0031% (0.06 1.0 1.00 0.02 0.02) = 0.003%
QG2 THR 41 - QG1 VAL 97 8.333% * 0.0008% (0.02 1.0 1.00 0.02 0.02) = 0.001%
Peak 303 (0.92, 0.92, 23.10 ppm):
1 diagonal assignment:
* QG1 VAL 39 - QG1 VAL 39 (0.75) kept
Peak 304 (0.84, 0.92, 23.10 ppm):
13 chemical-shift based assignments, quality = 0.742, support = 3.58, residual support = 36.9:
O T QG2 VAL 39 - QG1 VAL 39 7.692% * 52.7734% (0.86 10.0 10.00 4.27 63.05) = 52.773% kept
T QG2 THR 10 - QG1 VAL 39 7.692% * 37.7125% (0.61 1.0 10.00 3.22 7.35) = 37.712% kept
HG LEU 71 - QG1 VAL 39 7.692% * 4.7650% (0.72 1.0 1.00 2.14 7.47) = 4.765% kept
T QD2 LEU 37 - QG1 VAL 39 7.692% * 4.4240% (0.53 1.0 10.00 0.27 11.54) = 4.424% kept
QG2 ILE 9 - QG1 VAL 39 7.692% * 0.0522% (0.85 1.0 1.00 0.02 0.02) = 0.052%
QG2 VAL 84 - QG1 VAL 39 7.692% * 0.0514% (0.84 1.0 1.00 0.02 0.15) = 0.051%
QG1 VAL 84 - QG1 VAL 39 7.692% * 0.0514% (0.84 1.0 1.00 0.02 0.15) = 0.051%
QG2 ILE 79 - QG1 VAL 39 7.692% * 0.0504% (0.82 1.0 1.00 0.02 0.02) = 0.050%
QD1 ILE 9 - QG1 VAL 39 7.692% * 0.0492% (0.80 1.0 1.00 0.02 0.02) = 0.049%
QD1 LEU 68 - QG1 VAL 39 7.692% * 0.0366% (0.59 1.0 1.00 0.02 0.02) = 0.037%
QD1 LEU 50 - QG1 VAL 39 7.692% * 0.0164% (0.27 1.0 1.00 0.02 0.02) = 0.016%
QD2 LEU 61 - QG1 VAL 39 7.692% * 0.0093% (0.15 1.0 1.00 0.02 0.02) = 0.009%
QD1 LEU 7 - QG1 VAL 39 7.692% * 0.0082% (0.13 1.0 1.00 0.02 0.02) = 0.008%
Peak 305 (1.87, 0.92, 23.10 ppm):
11 chemical-shift based assignments, quality = 0.657, support = 4.81, residual support = 59.2:
O T HB VAL 39 - QG1 VAL 39 9.091% * 93.8649% (0.66 10.0 10.00 5.09 63.05) = 93.865% kept
QB GLU- 98 - QG1 VAL 39 9.091% * 3.8603% (0.78 1.0 1.00 0.70 0.02) = 3.860% kept
QB GLU- 89 - QG1 VAL 39 9.091% * 1.0961% (0.59 1.0 1.00 0.26 0.02) = 1.096% kept
HG3 PRO 17 - QG1 VAL 39 9.091% * 0.6066% (0.42 1.0 1.00 0.20 0.02) = 0.607%
HB2 LYS+ 69 - QG1 VAL 39 9.091% * 0.1226% (0.86 1.0 1.00 0.02 0.02) = 0.123%
QB GLU- 60 - QG1 VAL 39 9.091% * 0.1217% (0.86 1.0 1.00 0.02 0.02) = 0.122%
HB2 LYS+ 58 - QG1 VAL 39 9.091% * 0.1026% (0.72 1.0 1.00 0.02 0.02) = 0.103%
QB GLU- 101 - QG1 VAL 39 9.091% * 0.0646% (0.46 1.0 1.00 0.02 0.02) = 0.065%
QB LYS+ 32 - QG1 VAL 39 9.091% * 0.0551% (0.39 1.0 1.00 0.02 0.02) = 0.055%
HB VAL 82 - QG1 VAL 39 9.091% * 0.0551% (0.39 1.0 1.00 0.02 0.70) = 0.055%
HG3 GLU- 3 - QG1 VAL 39 9.091% * 0.0505% (0.36 1.0 1.00 0.02 0.02) = 0.050%
Peak 306 (3.87, 0.92, 23.10 ppm):
12 chemical-shift based assignments, quality = 0.75, support = 4.26, residual support = 59.5:
O T HA VAL 39 - QG1 VAL 39 8.333% * 80.3805% (0.86 10.0 10.00 4.47 63.05) = 80.381% kept
T HA VAL 38 - QG1 VAL 39 8.333% * 14.2028% (0.15 1.0 10.00 4.37 56.85) = 14.203% kept
HB THR 41 - QG1 VAL 39 8.333% * 4.4596% (0.87 1.0 1.00 1.10 17.22) = 4.460% kept
T HB3 SER 45 - QG1 VAL 39 8.333% * 0.5889% (0.63 1.0 10.00 0.02 0.02) = 0.589%
QB SER 95 - QG1 VAL 39 8.333% * 0.0811% (0.87 1.0 1.00 0.02 1.25) = 0.081%
HA1 GLY 108 - QG1 VAL 39 8.333% * 0.0727% (0.78 1.0 1.00 0.02 0.02) = 0.073%
HB3 SER 67 - QG1 VAL 39 8.333% * 0.0677% (0.72 1.0 1.00 0.02 0.02) = 0.068%
HA LEU 68 - QG1 VAL 39 8.333% * 0.0589% (0.63 1.0 1.00 0.02 0.02) = 0.059%
HD2 PRO 17 - QG1 VAL 39 8.333% * 0.0304% (0.32 1.0 1.00 0.02 0.02) = 0.030%
QB SER 103 - QG1 VAL 39 8.333% * 0.0250% (0.27 1.0 1.00 0.02 0.02) = 0.025%
HA LYS+ 33 - QG1 VAL 39 8.333% * 0.0181% (0.19 1.0 1.00 0.02 0.02) = 0.018%
HA1 GLY 64 - QG1 VAL 39 8.333% * 0.0142% (0.15 1.0 1.00 0.02 0.02) = 0.014%
Peak 307 (0.84, 0.84, 22.78 ppm):
2 diagonal assignments:
* QG2 VAL 39 - QG2 VAL 39 (1.00) kept
QG2 THR 10 - QG2 THR 10 (0.10) kept
Peak 308 (0.92, 0.84, 22.78 ppm):
1 diagonal assignment:
QG2 THR 10 - QG2 THR 10 (0.12) kept
Peak 309 (1.87, 0.84, 22.78 ppm):
22 chemical-shift based assignments, quality = 0.516, support = 3.47, residual support = 34.1:
O T HB VAL 39 - QG2 VAL 39 4.545% * 50.5079% (0.76 10.0 10.00 4.97 63.05) = 50.508% kept
T HB VAL 82 - QG2 VAL 39 4.545% * 19.9907% (0.45 1.0 10.00 1.35 0.70) = 19.991% kept
T QB GLU- 60 - QG2 THR 10 4.545% * 9.0889% (0.14 1.0 10.00 3.05 15.52) = 9.089% kept
T HB VAL 39 - QG2 THR 10 4.545% * 7.0080% (0.11 1.0 10.00 2.42 7.35) = 7.008% kept
T HG3 PRO 17 - QG2 THR 10 4.545% * 4.4636% (0.07 1.0 10.00 2.45 2.03) = 4.464% kept
T HB VAL 82 - QG2 THR 10 4.545% * 4.1112% (0.06 1.0 10.00 2.72 2.35) = 4.111% kept
T HG3 GLU- 3 - QG2 THR 10 4.545% * 1.5628% (0.06 1.0 10.00 0.83 0.85) = 1.563% kept
QB GLU- 98 - QG2 VAL 39 4.545% * 1.5216% (0.90 1.0 1.00 0.51 0.02) = 1.522% kept
T QB GLU- 60 - QG2 VAL 39 4.545% * 0.6551% (0.99 1.0 10.00 0.02 0.02) = 0.655%
QB GLU- 89 - QG2 VAL 39 4.545% * 0.4487% (0.69 1.0 1.00 0.20 0.02) = 0.449%
T QB GLU- 101 - QG2 VAL 39 4.545% * 0.3477% (0.53 1.0 10.00 0.02 0.02) = 0.348%
HB2 LYS+ 69 - QG2 VAL 39 4.545% * 0.0659% (1.00 1.0 1.00 0.02 0.02) = 0.066%
HB2 LYS+ 58 - QG2 VAL 39 4.545% * 0.0552% (0.84 1.0 1.00 0.02 0.02) = 0.055%
T QB GLU- 101 - QG2 THR 10 4.545% * 0.0482% (0.07 1.0 10.00 0.02 0.02) = 0.048%
HG3 PRO 17 - QG2 VAL 39 4.545% * 0.0322% (0.49 1.0 1.00 0.02 0.02) = 0.032%
QB LYS+ 32 - QG2 VAL 39 4.545% * 0.0296% (0.45 1.0 1.00 0.02 0.02) = 0.030%
HG3 GLU- 3 - QG2 VAL 39 4.545% * 0.0272% (0.41 1.0 1.00 0.02 0.02) = 0.027%
HB2 LYS+ 69 - QG2 THR 10 4.545% * 0.0091% (0.14 1.0 1.00 0.02 0.48) = 0.009%
QB GLU- 98 - QG2 THR 10 4.545% * 0.0082% (0.12 1.0 1.00 0.02 0.02) = 0.008%
HB2 LYS+ 58 - QG2 THR 10 4.545% * 0.0077% (0.12 1.0 1.00 0.02 4.77) = 0.008%
QB GLU- 89 - QG2 THR 10 4.545% * 0.0063% (0.10 1.0 1.00 0.02 0.02) = 0.006%
QB LYS+ 32 - QG2 THR 10 4.545% * 0.0041% (0.06 1.0 1.00 0.02 5.10) = 0.004%
Peak 310 (3.87, 0.84, 22.78 ppm):
24 chemical-shift based assignments, quality = 0.782, support = 2.98, residual support = 36.3:
O T HA VAL 39 - QG2 VAL 39 4.167% * 45.9621% (0.99 10.0 10.00 4.32 63.05) = 45.962% kept
T HB THR 41 - QG2 VAL 39 4.167% * 29.8167% (1.00 1.0 10.00 1.29 17.22) = 29.817% kept
T HB THR 41 - QG2 THR 10 4.167% * 6.4342% (0.14 1.0 10.00 2.70 5.24) = 6.434% kept
T HA VAL 39 - QG2 THR 10 4.167% * 6.3773% (0.14 1.0 10.00 2.67 7.35) = 6.377% kept
T HB3 SER 45 - QG2 THR 10 4.167% * 4.6722% (0.10 1.0 10.00 3.63 10.12) = 4.672% kept
T HA LEU 68 - QG2 THR 10 4.167% * 2.6470% (0.10 1.0 10.00 1.13 0.60) = 2.647% kept
HA VAL 38 - QG2 VAL 39 4.167% * 1.6121% (0.18 1.0 1.00 3.97 56.85) = 1.612% kept
T HA VAL 38 - QG2 THR 10 4.167% * 0.9982% (0.02 1.0 10.00 1.77 3.95) = 0.998%
T HA1 GLY 64 - QG2 THR 10 4.167% * 0.9095% (0.02 1.0 10.00 1.61 0.27) = 0.910%
T HA LEU 68 - QG2 VAL 39 4.167% * 0.3367% (0.73 1.0 10.00 0.02 0.02) = 0.337%
QB SER 95 - QG2 VAL 39 4.167% * 0.0464% (1.00 1.0 1.00 0.02 1.25) = 0.046%
HA1 GLY 108 - QG2 VAL 39 4.167% * 0.0416% (0.90 1.0 1.00 0.02 0.02) = 0.042%
HB3 SER 67 - QG2 VAL 39 4.167% * 0.0387% (0.84 1.0 1.00 0.02 0.02) = 0.039%
HB3 SER 45 - QG2 VAL 39 4.167% * 0.0337% (0.73 1.0 1.00 0.02 0.02) = 0.034%
HD2 PRO 17 - QG2 VAL 39 4.167% * 0.0174% (0.38 1.0 1.00 0.02 0.02) = 0.017%
QB SER 103 - QG2 VAL 39 4.167% * 0.0143% (0.31 1.0 1.00 0.02 0.02) = 0.014%
HA LYS+ 33 - QG2 VAL 39 4.167% * 0.0103% (0.22 1.0 1.00 0.02 0.02) = 0.010%
HA1 GLY 64 - QG2 VAL 39 4.167% * 0.0081% (0.18 1.0 1.00 0.02 0.02) = 0.008%
QB SER 95 - QG2 THR 10 4.167% * 0.0064% (0.14 1.0 1.00 0.02 0.02) = 0.006%
HA1 GLY 108 - QG2 THR 10 4.167% * 0.0058% (0.12 1.0 1.00 0.02 0.02) = 0.006%
HB3 SER 67 - QG2 THR 10 4.167% * 0.0054% (0.12 1.0 1.00 0.02 3.97) = 0.005%
HD2 PRO 17 - QG2 THR 10 4.167% * 0.0024% (0.05 1.0 1.00 0.02 2.03) = 0.002%
QB SER 103 - QG2 THR 10 4.167% * 0.0020% (0.04 1.0 1.00 0.02 0.02) = 0.002%
HA LYS+ 33 - QG2 THR 10 4.167% * 0.0014% (0.03 1.0 1.00 0.02 1.44) = 0.001%
Peak 311 (3.69, 3.69, 25.04 ppm):
1 diagonal assignment:
* HA VAL 43 - HA VAL 43 (1.00) kept
Peak 312 (2.07, 3.69, 25.04 ppm):
6 chemical-shift based assignments, quality = 0.959, support = 3.98, residual support = 80.6:
O T HB VAL 43 - HA VAL 43 16.667% * 99.3933% (0.97 10.0 10.00 4.00 81.12) = 99.393% kept
HB2 LEU 31 - HA VAL 43 16.667% * 0.3572% (0.87 1.0 1.00 0.08 0.02) = 0.357%
HB VAL 38 - HA VAL 43 16.667% * 0.0893% (0.87 1.0 1.00 0.02 3.97) = 0.089%
HB2 GLN 56 - HA VAL 43 16.667% * 0.0860% (0.84 1.0 1.00 0.02 0.02) = 0.086%
HG3 GLN 56 - HA VAL 43 16.667% * 0.0423% (0.41 1.0 1.00 0.02 0.02) = 0.042%
HB2 LEU 28 - HA VAL 43 16.667% * 0.0318% (0.31 1.0 1.00 0.02 0.02) = 0.032%
Peak 314 (2.08, 2.08, 32.16 ppm):
1 diagonal assignment:
* HB VAL 43 - HB VAL 43 (0.47) kept
Peak 315 (3.69, 2.08, 32.16 ppm):
2 chemical-shift based assignments, quality = 0.455, support = 4.0, residual support = 81.0:
O T HA VAL 43 - HB VAL 43 50.000% * 99.9135% (0.46 10.0 10.00 4.00 81.12) = 99.914% kept
HA2 GLY 59 - HB VAL 43 50.000% * 0.0865% (0.39 1.0 1.00 0.02 0.02) = 0.086%
Peak 316 (1.00, 1.00, 63.87 ppm):
1 diagonal assignment:
* QG1 VAL 43 - QG1 VAL 43 (1.00) kept
Peak 317 (2.07, 1.00, 63.87 ppm):
6 chemical-shift based assignments, quality = 0.908, support = 3.08, residual support = 52.0:
O T HB VAL 43 - QG1 VAL 43 16.667% * 62.2097% (1.00 10.0 10.00 4.00 81.12) = 62.210% kept
T HB VAL 38 - QG1 VAL 43 16.667% * 37.6389% (0.76 1.0 10.00 1.58 3.97) = 37.639% kept
HB2 LEU 31 - QG1 VAL 43 16.667% * 0.0476% (0.76 1.0 1.00 0.02 0.02) = 0.048%
HB2 GLN 56 - QG1 VAL 43 16.667% * 0.0453% (0.73 1.0 1.00 0.02 0.02) = 0.045%
HG3 GLN 56 - QG1 VAL 43 16.667% * 0.0328% (0.53 1.0 1.00 0.02 0.02) = 0.033%
HB2 LEU 28 - QG1 VAL 43 16.667% * 0.0256% (0.41 1.0 1.00 0.02 0.02) = 0.026%
Peak 318 (3.69, 1.00, 63.87 ppm):
2 chemical-shift based assignments, quality = 0.945, support = 4.0, residual support = 81.0:
O T HA VAL 43 - QG1 VAL 43 50.000% * 99.9154% (0.95 10.0 10.00 4.00 81.12) = 99.915% kept
HA2 GLY 59 - QG1 VAL 43 50.000% * 0.0846% (0.80 1.0 1.00 0.02 0.02) = 0.085%
Peak 319 (0.97, 0.97, 61.28 ppm):
1 diagonal assignment:
* QG2 VAL 43 - QG2 VAL 43 (1.00) kept
Peak 320 (1.00, 0.97, 61.28 ppm):
6 chemical-shift based assignments, quality = 0.842, support = 4.14, residual support = 53.3:
O QG1 VAL 43 - QG2 VAL 43 16.667% * 63.8884% (0.99 10.0 1.00 4.84 81.12) = 63.888% kept
T QG2 THR 41 - QG2 VAL 43 16.667% * 24.1921% (0.38 1.0 10.00 3.45 4.67) = 24.192% kept
QG2 THR 10 - QG2 VAL 43 16.667% * 6.5525% (1.00 1.0 1.00 2.04 1.48) = 6.552% kept
QG1 VAL 38 - QG2 VAL 43 16.667% * 5.2632% (1.00 1.0 1.00 1.64 3.97) = 5.263% kept
QG2 THR 106 - QG2 VAL 43 16.667% * 0.0595% (0.92 1.0 1.00 0.02 0.02) = 0.060%
QG2 THR 62 - QG2 VAL 43 16.667% * 0.0443% (0.69 1.0 1.00 0.02 0.02) = 0.044%
Peak 321 (2.07, 0.97, 61.28 ppm):
6 chemical-shift based assignments, quality = 0.956, support = 4.7, residual support = 78.6:
O T HB VAL 43 - QG2 VAL 43 16.667% * 96.8070% (0.97 10.0 10.00 4.84 81.12) = 96.807% kept
HB VAL 38 - QG2 VAL 43 16.667% * 2.4747% (0.87 1.0 1.00 0.57 3.97) = 2.475% kept
HB2 LEU 31 - QG2 VAL 43 16.667% * 0.5623% (0.87 1.0 1.00 0.13 0.02) = 0.562%
HB2 GLN 56 - QG2 VAL 43 16.667% * 0.0838% (0.84 1.0 1.00 0.02 0.02) = 0.084%
HG3 GLN 56 - QG2 VAL 43 16.667% * 0.0412% (0.41 1.0 1.00 0.02 0.02) = 0.041%
HB2 LEU 28 - QG2 VAL 43 16.667% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.031%
Peak 323 (3.70, 0.97, 61.28 ppm):
2 chemical-shift based assignments, quality = 0.922, support = 4.84, residual support = 81.1:
O T HA VAL 43 - QG2 VAL 43 50.000% * 99.9173% (0.92 10.0 10.00 4.84 81.12) = 99.917% kept
HA2 GLY 59 - QG2 VAL 43 50.000% * 0.0827% (0.76 1.0 1.00 0.02 0.02) = 0.083%
Peak 324 (0.90, 0.90, 63.87 ppm):
1 diagonal assignment:
* QG1 VAL 73 - QG1 VAL 73 (0.70) kept
Peak 325 (0.71, 0.90, 63.87 ppm):
6 chemical-shift based assignments, quality = 0.718, support = 3.06, residual support = 35.4:
O T QG2 VAL 73 - QG1 VAL 73 16.667% * 59.8027% (0.84 10.0 10.00 3.96 56.02) = 59.803% kept
T QG2 THR 10 - QG1 VAL 73 16.667% * 20.1525% (0.28 1.0 10.00 2.83 9.09) = 20.152% kept
T QD1 LEU 57 - QG1 VAL 73 16.667% * 17.8957% (0.83 1.0 10.00 0.60 0.35) = 17.896% kept
QG1 VAL 82 - QG1 VAL 73 16.667% * 2.0298% (0.64 1.0 1.00 0.89 0.02) = 2.030% kept
QD1 ILE 79 - QG1 VAL 73 16.667% * 0.0597% (0.83 1.0 1.00 0.02 5.83) = 0.060%
QG2 VAL 4 - QG1 VAL 73 16.667% * 0.0597% (0.83 1.0 1.00 0.02 0.11) = 0.060%
Peak 326 (3.12, 0.90, 63.87 ppm):
2 chemical-shift based assignments, quality = 0.827, support = 3.44, residual support = 55.3:
O T HA VAL 73 - QG1 VAL 73 50.000% * 98.6784% (0.84 10.0 10.00 3.48 56.02) = 98.678% kept
HB2 PHE 16 - QG1 VAL 73 50.000% * 1.3216% (0.23 1.0 1.00 0.96 0.02) = 1.322% kept
Peak 327 (3.11, 3.11, 22.78 ppm):
1 diagonal assignment:
* HA VAL 73 - HA VAL 73 (0.96) kept
Peak 328 (1.61, 3.11, 22.78 ppm):
13 chemical-shift based assignments, quality = 0.551, support = 3.13, residual support = 54.1:
O T HB VAL 73 - HA VAL 73 7.692% * 96.5755% (0.55 10.0 10.00 3.24 56.02) = 96.575% kept
HB3 GLN 49 - HA VAL 73 7.692% * 1.6178% (0.71 1.0 1.00 0.26 0.02) = 1.618% kept
HB3 LYS+ 58 - HA VAL 73 7.692% * 1.1166% (0.30 1.0 1.00 0.43 0.12) = 1.117% kept
HB3 LEU 37 - HA VAL 73 7.692% * 0.1646% (0.95 1.0 1.00 0.02 0.02) = 0.165%
QD LYS+ 66 - HA VAL 73 7.692% * 0.1304% (0.75 1.0 1.00 0.02 0.02) = 0.130%
HD3 LYS+ 33 - HA VAL 73 7.692% * 0.0897% (0.52 1.0 1.00 0.02 0.13) = 0.090%
HD3 LYS+ 34 - HA VAL 73 7.692% * 0.0640% (0.37 1.0 1.00 0.02 0.17) = 0.064%
HB2 LEU 57 - HA VAL 73 7.692% * 0.0526% (0.30 1.0 1.00 0.02 0.35) = 0.053%
HG2 LYS+ 34 - HA VAL 73 7.692% * 0.0526% (0.30 1.0 1.00 0.02 0.17) = 0.053%
QB ARG+ 115 - HA VAL 73 7.692% * 0.0425% (0.24 1.0 1.00 0.02 0.02) = 0.043%
HG2 ARG+ 47 - HA VAL 73 7.692% * 0.0338% (0.19 1.0 1.00 0.02 0.02) = 0.034%
QD LYS+ 58 - HA VAL 73 7.692% * 0.0299% (0.17 1.0 1.00 0.02 0.12) = 0.030%
HB2 ARG+ 47 - HA VAL 73 7.692% * 0.0299% (0.17 1.0 1.00 0.02 0.02) = 0.030%
Peak 329 (0.90, 3.11, 22.78 ppm):
8 chemical-shift based assignments, quality = 0.745, support = 3.01, residual support = 28.6:
T QG2 THR 10 - HA VAL 73 12.500% * 55.4145% (0.84 1.0 10.00 2.75 9.09) = 55.415% kept
O T QG1 VAL 73 - HA VAL 73 12.500% * 42.0101% (0.63 10.0 10.00 3.48 56.02) = 42.010% kept
QG1 VAL 39 - HA VAL 73 12.500% * 2.4101% (0.63 1.0 1.00 1.15 0.71) = 2.410% kept
QG2 VAL 38 - HA VAL 73 12.500% * 0.0582% (0.88 1.0 1.00 0.02 0.17) = 0.058%
QG1 VAL 97 - HA VAL 73 12.500% * 0.0420% (0.63 1.0 1.00 0.02 0.02) = 0.042%
QG1 VAL 114 - HA VAL 73 12.500% * 0.0394% (0.59 1.0 1.00 0.02 0.02) = 0.039%
QD1 LEU 37 - HA VAL 73 12.500% * 0.0129% (0.19 1.0 1.00 0.02 0.02) = 0.013%
QD1 LEU 7 - HA VAL 73 12.500% * 0.0129% (0.19 1.0 1.00 0.02 0.02) = 0.013%
Peak 330 (0.71, 3.11, 22.78 ppm):
6 chemical-shift based assignments, quality = 0.826, support = 3.67, residual support = 41.1:
O T QG2 VAL 73 - HA VAL 73 16.667% * 68.7812% (0.98 10.0 10.00 4.15 56.02) = 68.781% kept
T QG2 THR 10 - HA VAL 73 16.667% * 23.0664% (0.33 1.0 10.00 2.75 9.09) = 23.066% kept
QD1 ILE 79 - HA VAL 73 16.667% * 7.9606% (0.97 1.0 1.00 2.33 5.83) = 7.961% kept
QG2 VAL 4 - HA VAL 73 16.667% * 0.0683% (0.97 1.0 1.00 0.02 0.11) = 0.068%
QD1 LEU 57 - HA VAL 73 16.667% * 0.0683% (0.97 1.0 1.00 0.02 0.35) = 0.068%
QG1 VAL 82 - HA VAL 73 16.667% * 0.0552% (0.78 1.0 1.00 0.02 0.02) = 0.055%
Peak 331 (1.61, 1.61, 30.87 ppm):
1 diagonal assignment:
* HB VAL 73 - HB VAL 73 (0.54) kept
Peak 332 (0.90, 1.61, 30.87 ppm):
7 chemical-shift based assignments, quality = 0.564, support = 3.0, residual support = 48.9:
O QG1 VAL 73 - HB VAL 73 14.286% * 85.5458% (0.57 10.0 1.00 3.20 56.02) = 85.546% kept
QG2 THR 10 - HB VAL 73 14.286% * 9.9829% (0.59 1.0 1.00 2.25 9.09) = 9.983% kept
QG1 VAL 39 - HB VAL 73 14.286% * 3.9199% (0.57 1.0 1.00 0.92 0.71) = 3.920% kept
T QD1 LEU 37 - HB VAL 73 14.286% * 0.3494% (0.23 1.0 10.00 0.02 0.02) = 0.349%
QG1 VAL 97 - HB VAL 73 14.286% * 0.0855% (0.57 1.0 1.00 0.02 0.02) = 0.086%
QG2 VAL 38 - HB VAL 73 14.286% * 0.0744% (0.49 1.0 1.00 0.02 0.17) = 0.074%
QG1 VAL 114 - HB VAL 73 14.286% * 0.0421% (0.28 1.0 1.00 0.02 0.02) = 0.042%
Peak 333 (0.71, 1.61, 30.87 ppm):
6 chemical-shift based assignments, quality = 0.659, support = 3.51, residual support = 51.1:
O T QG2 VAL 73 - HB VAL 73 16.667% * 90.4959% (0.68 10.0 10.00 3.74 56.02) = 90.496% kept
QG2 VAL 4 - HB VAL 73 16.667% * 4.3657% (0.68 1.0 1.00 0.96 0.11) = 4.366% kept
QG2 THR 10 - HB VAL 73 16.667% * 3.4699% (0.23 1.0 1.00 2.25 9.09) = 3.470% kept
QD1 ILE 79 - HB VAL 73 16.667% * 1.5120% (0.68 1.0 1.00 0.33 5.83) = 1.512% kept
QD1 LEU 57 - HB VAL 73 16.667% * 0.0907% (0.68 1.0 1.00 0.02 0.35) = 0.091%
QG1 VAL 82 - HB VAL 73 16.667% * 0.0659% (0.49 1.0 1.00 0.02 0.02) = 0.066%
Peak 334 (3.11, 1.61, 30.87 ppm):
2 chemical-shift based assignments, quality = 0.671, support = 3.24, residual support = 56.0:
O T HA VAL 73 - HB VAL 73 50.000% * 99.9775% (0.67 10.0 10.00 3.24 56.02) = 99.978% kept
HB2 PHE 16 - HB VAL 73 50.000% * 0.0225% (0.15 1.0 1.00 0.02 0.02) = 0.022%
Peak 335 (0.71, 0.71, 24.39 ppm):
1 diagonal assignment:
* QG2 VAL 73 - QG2 VAL 73 (0.96) kept
Peak 336 (0.91, 0.71, 24.39 ppm):
7 chemical-shift based assignments, quality = 0.918, support = 3.69, residual support = 48.7:
O T QG1 VAL 73 - QG2 VAL 73 14.286% * 85.2106% (0.93 10.0 10.00 3.96 56.02) = 85.211% kept
QG2 THR 10 - QG2 VAL 73 14.286% * 10.3666% (0.86 1.0 1.00 2.64 9.09) = 10.367% kept
QG1 VAL 39 - QG2 VAL 73 14.286% * 4.2177% (0.93 1.0 1.00 0.99 0.71) = 4.218% kept
QG1 VAL 97 - QG2 VAL 73 14.286% * 0.0852% (0.93 1.0 1.00 0.02 0.02) = 0.085%
QG2 VAL 38 - QG2 VAL 73 14.286% * 0.0510% (0.55 1.0 1.00 0.02 0.17) = 0.051%
QD1 LEU 37 - QG2 VAL 73 14.286% * 0.0438% (0.48 1.0 1.00 0.02 0.02) = 0.044%
QG1 VAL 114 - QG2 VAL 73 14.286% * 0.0250% (0.27 1.0 1.00 0.02 0.02) = 0.025%
Peak 337 (1.61, 0.71, 24.39 ppm):
12 chemical-shift based assignments, quality = 0.719, support = 3.42, residual support = 49.8:
O HB VAL 73 - QG2 VAL 73 8.333% * 88.8977% (0.75 10.0 3.74 56.02) = 88.898% kept
HB3 LYS+ 58 - QG2 VAL 73 8.333% * 2.6160% (0.28 1.0 1.58 0.12) = 2.616% kept
HG2 LYS+ 34 - QG2 VAL 73 8.333% * 2.4627% (0.48 1.0 0.87 0.17) = 2.463% kept
HD3 LYS+ 34 - QG2 VAL 73 8.333% * 2.1171% (0.55 1.0 0.64 0.17) = 2.117% kept
HB3 GLN 49 - QG2 VAL 73 8.333% * 1.8949% (0.52 1.0 0.62 0.02) = 1.895% kept
HD3 LYS+ 33 - QG2 VAL 73 8.333% * 1.7489% (0.71 1.0 0.41 0.13) = 1.749% kept
HB3 LEU 37 - QG2 VAL 73 8.333% * 0.0972% (0.82 1.0 0.02 0.02) = 0.097%
QD LYS+ 66 - QG2 VAL 73 8.333% * 0.0659% (0.55 1.0 0.02 0.02) = 0.066%
HB2 ARG+ 47 - QG2 VAL 73 8.333% * 0.0359% (0.30 1.0 0.02 0.02) = 0.036%
QD LYS+ 92 - QG2 VAL 73 8.333% * 0.0230% (0.19 1.0 0.02 0.02) = 0.023%
QD LYS+ 120 - QG2 VAL 73 8.333% * 0.0204% (0.17 1.0 0.02 0.02) = 0.020%
HB2 LEU 57 - QG2 VAL 73 8.333% * 0.0204% (0.17 1.0 0.02 0.35) = 0.020%
Peak 338 (3.11, 0.71, 24.39 ppm):
1 chemical-shift based assignment, quality = 0.879, support = 4.15, residual support = 56.0:
O T HA VAL 73 - QG2 VAL 73 100.000% *100.0000% (0.88 10.0 10.00 4.15 56.02) = 100.000% kept
Peak 339 (4.30, 4.30, 59.99 ppm):
1 diagonal assignment:
* HA VAL 82 - HA VAL 82 (0.83) kept
Peak 341 (1.85, 4.30, 59.99 ppm):
11 chemical-shift based assignments, quality = 0.809, support = 3.47, residual support = 38.4:
O T HB VAL 82 - HA VAL 82 9.091% * 99.4518% (0.81 10.0 10.00 3.49 38.62) = 99.452% kept
QB LYS+ 32 - HA VAL 82 9.091% * 0.0995% (0.81 1.0 1.00 0.02 0.02) = 0.099%
HG3 PRO 17 - HA VAL 82 9.091% * 0.0975% (0.80 1.0 1.00 0.02 0.02) = 0.097%
HB2 LEU 50 - HA VAL 82 9.091% * 0.0788% (0.64 1.0 1.00 0.02 1.23) = 0.079%
HB2 LYS+ 58 - HA VAL 82 9.091% * 0.0667% (0.55 1.0 1.00 0.02 1.97) = 0.067%
HG2 LYS+ 32 - HA VAL 82 9.091% * 0.0667% (0.55 1.0 1.00 0.02 0.02) = 0.067%
QB GLU- 60 - HA VAL 82 9.091% * 0.0387% (0.32 1.0 1.00 0.02 0.02) = 0.039%
HB2 LYS+ 69 - HA VAL 82 9.091% * 0.0352% (0.29 1.0 1.00 0.02 0.02) = 0.035%
HG LEU 35 - HA VAL 82 9.091% * 0.0257% (0.21 1.0 1.00 0.02 0.02) = 0.026%
HB2 LEU 35 - HA VAL 82 9.091% * 0.0257% (0.21 1.0 1.00 0.02 0.02) = 0.026%
QB GLU- 98 - HA VAL 82 9.091% * 0.0139% (0.11 1.0 1.00 0.02 0.02) = 0.014%
Peak 343 (1.85, 1.85, 35.72 ppm):
1 diagonal assignment:
* HB VAL 82 - HB VAL 82 (1.00) kept
Peak 344 (4.30, 1.85, 35.72 ppm):
8 chemical-shift based assignments, quality = 0.918, support = 3.47, residual support = 38.5:
O T HA VAL 82 - HB VAL 82 12.500% * 99.6235% (0.92 10.0 10.00 3.49 38.62) = 99.623% kept
HB2 SER 27 - HB VAL 82 12.500% * 0.0968% (0.89 1.0 1.00 0.02 0.02) = 0.097%
HA LYS+ 109 - HB VAL 82 12.500% * 0.0698% (0.65 1.0 1.00 0.02 0.02) = 0.070%
HA ASP- 55 - HB VAL 82 12.500% * 0.0568% (0.52 1.0 1.00 0.02 0.02) = 0.057%
HA SER 95 - HB VAL 82 12.500% * 0.0525% (0.49 1.0 1.00 0.02 0.02) = 0.053%
HA THR 111 - HB VAL 82 12.500% * 0.0484% (0.45 1.0 1.00 0.02 0.02) = 0.048%
HA ASP- 75 - HB VAL 82 12.500% * 0.0333% (0.31 1.0 1.00 0.02 0.02) = 0.033%
HB THR 62 - HB VAL 82 12.500% * 0.0189% (0.17 1.0 1.00 0.02 0.02) = 0.019%
Peak 346 (2.26, 2.26, 31.51 ppm):
1 diagonal assignment:
* HB VAL 84 - HB VAL 84 (0.63) kept
Peak 347 (4.16, 2.26, 31.51 ppm):
9 chemical-shift based assignments, quality = 0.609, support = 3.86, residual support = 50.2:
O T HA VAL 84 - HB VAL 84 11.111% * 96.4892% (0.63 10.0 10.00 3.92 51.25) = 96.489% kept
HA THR 85 - HB VAL 84 11.111% * 2.9955% (0.14 1.0 1.00 2.78 25.23) = 2.996% kept
HA GLU- 98 - HB VAL 84 11.111% * 0.0965% (0.63 1.0 1.00 0.02 0.02) = 0.096%
HA LYS+ 118 - HB VAL 84 11.111% * 0.0948% (0.62 1.0 1.00 0.02 0.02) = 0.095%
HB THR 14 - HB VAL 84 11.111% * 0.0933% (0.61 1.0 1.00 0.02 0.02) = 0.093%
HA GLU- 89 - HB VAL 84 11.111% * 0.0893% (0.58 1.0 1.00 0.02 0.02) = 0.089%
HA LEU 37 - HB VAL 84 11.111% * 0.0893% (0.58 1.0 1.00 0.02 0.02) = 0.089%
HA ARG+ 115 - HB VAL 84 11.111% * 0.0330% (0.21 1.0 1.00 0.02 0.02) = 0.033%
HA1 GLY 72 - HB VAL 84 11.111% * 0.0191% (0.12 1.0 1.00 0.02 0.02) = 0.019%
Peak 348 (4.17, 4.17, 62.90 ppm):
1 diagonal assignment:
* HA VAL 84 - HA VAL 84 (0.93) kept
Peak 349 (2.26, 4.17, 62.90 ppm):
5 chemical-shift based assignments, quality = 0.956, support = 3.87, residual support = 50.6:
O T HB VAL 84 - HA VAL 84 20.000% * 98.6547% (0.96 10.0 10.00 3.92 51.25) = 98.655% kept
HB3 TYR 22 - HA VAL 84 20.000% * 1.1497% (0.94 1.0 1.00 0.24 0.02) = 1.150% kept
HB2 GLN 49 - HA VAL 84 20.000% * 0.0980% (0.95 1.0 1.00 0.02 0.02) = 0.098%
HG2 GLU- 19 - HA VAL 84 20.000% * 0.0756% (0.73 1.0 1.00 0.02 0.40) = 0.076%
HG2 MET 46 - HA VAL 84 20.000% * 0.0220% (0.21 1.0 1.00 0.02 15.77) = 0.022%
Peak 350 (0.69, 0.69, 62.58 ppm):
1 diagonal assignment:
* QG1 VAL 82 - QG1 VAL 82 (0.64) kept
Peak 351 (1.85, 0.69, 62.58 ppm):
11 chemical-shift based assignments, quality = 0.767, support = 3.54, residual support = 35.1:
O T HB VAL 82 - QG1 VAL 82 9.091% * 90.5375% (0.79 10.0 10.00 3.79 38.62) = 90.538% kept
HB2 LEU 50 - QG1 VAL 82 9.091% * 4.0059% (0.42 1.0 1.00 1.67 1.23) = 4.006% kept
HB2 LYS+ 58 - QG1 VAL 82 9.091% * 3.1754% (0.69 1.0 1.00 0.80 1.97) = 3.175% kept
QB GLU- 60 - QG1 VAL 82 9.091% * 1.9564% (0.49 1.0 1.00 0.71 0.02) = 1.956% kept
HG3 PRO 17 - QG1 VAL 82 9.091% * 0.0911% (0.80 1.0 1.00 0.02 0.02) = 0.091%
QB LYS+ 32 - QG1 VAL 82 9.091% * 0.0905% (0.79 1.0 1.00 0.02 0.02) = 0.091%
HB2 LYS+ 69 - QG1 VAL 82 9.091% * 0.0517% (0.45 1.0 1.00 0.02 0.02) = 0.052%
HG2 LYS+ 32 - QG1 VAL 82 9.091% * 0.0376% (0.33 1.0 1.00 0.02 0.02) = 0.038%
QB GLU- 98 - QG1 VAL 82 9.091% * 0.0254% (0.22 1.0 1.00 0.02 0.02) = 0.025%
HB VAL 39 - QG1 VAL 82 9.091% * 0.0160% (0.14 1.0 1.00 0.02 0.70) = 0.016%
QB GLU- 89 - QG1 VAL 82 9.091% * 0.0124% (0.11 1.0 1.00 0.02 0.02) = 0.012%
Peak 352 (4.30, 0.69, 62.58 ppm):
9 chemical-shift based assignments, quality = 0.578, support = 3.33, residual support = 38.4:
O T HA VAL 82 - QG1 VAL 82 11.111% * 99.4717% (0.58 10.0 10.00 3.35 38.62) = 99.472% kept
HB2 SER 27 - QG1 VAL 82 11.111% * 0.1367% (0.80 1.0 1.00 0.02 0.02) = 0.137%
HA LYS+ 109 - QG1 VAL 82 11.111% * 0.1188% (0.69 1.0 1.00 0.02 0.02) = 0.119%
HA THR 111 - QG1 VAL 82 11.111% * 0.0941% (0.55 1.0 1.00 0.02 0.02) = 0.094%
HB THR 62 - QG1 VAL 82 11.111% * 0.0467% (0.27 1.0 1.00 0.02 0.02) = 0.047%
HA ASP- 55 - QG1 VAL 82 11.111% * 0.0423% (0.25 1.0 1.00 0.02 0.02) = 0.042%
HA SER 95 - QG1 VAL 82 11.111% * 0.0381% (0.22 1.0 1.00 0.02 0.02) = 0.038%
HA LEU 35 - QG1 VAL 82 11.111% * 0.0305% (0.18 1.0 1.00 0.02 0.02) = 0.030%
HA ASP- 75 - QG1 VAL 82 11.111% * 0.0211% (0.12 1.0 1.00 0.02 0.02) = 0.021%
Peak 353 (0.83, 0.83, 60.63 ppm):
1 diagonal assignment:
* QG2 VAL 84 - QG2 VAL 84 (0.85) kept
Peak 354 (0.85, 0.85, 63.55 ppm):
1 diagonal assignment:
* QG1 VAL 84 - QG1 VAL 84 (1.00) kept
Peak 355 (2.26, 0.85, 63.55 ppm):
5 chemical-shift based assignments, quality = 0.851, support = 3.6, residual support = 40.5:
O T HB VAL 84 - QG1 VAL 84 20.000% * 73.4137% (0.99 10.0 10.00 4.15 51.25) = 73.414% kept
T HG2 MET 46 - QG1 VAL 84 20.000% * 18.4693% (0.25 1.0 10.00 2.91 15.77) = 18.469% kept
T HB3 TYR 22 - QG1 VAL 84 20.000% * 7.9893% (0.97 1.0 10.00 0.22 0.02) = 7.989% kept
HB2 GLN 49 - QG1 VAL 84 20.000% * 0.0739% (1.00 1.0 1.00 0.02 0.02) = 0.074%
HG2 GLU- 19 - QG1 VAL 84 20.000% * 0.0538% (0.73 1.0 1.00 0.02 0.40) = 0.054%
Peak 356 (4.17, 0.85, 63.55 ppm):
8 chemical-shift based assignments, quality = 0.922, support = 3.62, residual support = 43.2:
O T HA VAL 84 - QG1 VAL 84 12.500% * 82.2500% (0.97 10.0 10.00 4.21 51.25) = 82.250% kept
T HA GLU- 89 - QG1 VAL 84 12.500% * 11.7956% (0.98 1.0 10.00 0.28 0.02) = 11.796% kept
HA THR 85 - QG1 VAL 84 12.500% * 4.0827% (0.31 1.0 1.00 3.10 25.23) = 4.083% kept
T HA GLU- 98 - QG1 VAL 84 12.500% * 0.8447% (0.99 1.0 10.00 0.02 0.02) = 0.845%
T HA LEU 37 - QG1 VAL 84 12.500% * 0.8354% (0.98 1.0 10.00 0.02 0.02) = 0.835%
HA LYS+ 118 - QG1 VAL 84 12.500% * 0.0852% (1.00 1.0 1.00 0.02 0.02) = 0.085%
HB THR 14 - QG1 VAL 84 12.500% * 0.0850% (1.00 1.0 1.00 0.02 0.02) = 0.085%
HA ARG+ 115 - QG1 VAL 84 12.500% * 0.0213% (0.25 1.0 1.00 0.02 0.02) = 0.021%
Peak 357 (2.26, 0.83, 60.63 ppm):
5 chemical-shift based assignments, quality = 0.791, support = 3.67, residual support = 38.3:
O T HB VAL 84 - QG2 VAL 84 20.000% * 69.3577% (0.91 10.0 10.00 4.18 51.25) = 69.358% kept
T HG2 MET 46 - QG2 VAL 84 20.000% * 17.4489% (0.23 1.0 10.00 4.13 15.77) = 17.449% kept
T HB3 TYR 22 - QG2 VAL 84 20.000% * 13.0728% (0.89 1.0 10.00 0.39 0.02) = 13.073% kept
HB2 GLN 49 - QG2 VAL 84 20.000% * 0.0698% (0.92 1.0 1.00 0.02 0.02) = 0.070%
HG2 GLU- 19 - QG2 VAL 84 20.000% * 0.0508% (0.67 1.0 1.00 0.02 0.40) = 0.051%
Peak 358 (4.16, 0.83, 60.63 ppm):
9 chemical-shift based assignments, quality = 0.876, support = 3.89, residual support = 46.4:
O T HA VAL 84 - QG2 VAL 84 11.111% * 89.2411% (0.92 10.0 10.00 4.26 51.25) = 89.241% kept
T HA GLU- 89 - QG2 VAL 84 11.111% * 6.1815% (0.80 1.0 10.00 0.16 0.02) = 6.182% kept
HA THR 85 - QG2 VAL 84 11.111% * 2.4979% (0.16 1.0 1.00 3.19 25.23) = 2.498% kept
T HA GLU- 98 - QG2 VAL 84 11.111% * 0.8767% (0.90 1.0 10.00 0.02 0.02) = 0.877%
T HA LEU 37 - QG2 VAL 84 11.111% * 0.7758% (0.80 1.0 10.00 0.02 0.02) = 0.776%
T HA1 GLY 72 - QG2 VAL 84 11.111% * 0.2230% (0.23 1.0 10.00 0.02 0.02) = 0.223%
HA LYS+ 118 - QG2 VAL 84 11.111% * 0.0846% (0.87 1.0 1.00 0.02 0.02) = 0.085%
HB THR 14 - QG2 VAL 84 11.111% * 0.0826% (0.85 1.0 1.00 0.02 0.02) = 0.083%
HA ARG+ 115 - QG2 VAL 84 11.111% * 0.0368% (0.38 1.0 1.00 0.02 0.02) = 0.037%
Peak 359 (4.00, 4.00, 62.58 ppm):
2 diagonal assignments:
* HA VAL 97 - HA VAL 97 (0.98) kept
HA VAL 114 - HA VAL 114 (0.09) kept
Peak 360 (2.03, 4.00, 62.58 ppm):
24 chemical-shift based assignments, quality = 0.861, support = 2.25, residual support = 17.6:
O T HB VAL 97 - HA VAL 97 4.167% * 64.0059% (0.96 10.0 10.00 3.00 26.77) = 64.006% kept
T QB LYS+ 99 - HA VAL 97 4.167% * 19.7411% (0.96 1.0 10.00 0.62 0.27) = 19.741% kept
O T HB VAL 114 - HA VAL 114 4.167% * 10.1092% (0.15 10.0 10.00 1.27 3.08) = 10.109% kept
QG MET 96 - HA VAL 97 4.167% * 4.9136% (0.91 1.0 1.00 1.61 1.34) = 4.914% kept
T HB VAL 114 - HA VAL 97 4.167% * 0.6574% (0.98 1.0 10.00 0.02 0.02) = 0.657%
T QB LYS+ 99 - HA VAL 114 4.167% * 0.0984% (0.15 1.0 10.00 0.02 0.02) = 0.098%
T HB VAL 97 - HA VAL 114 4.167% * 0.0984% (0.15 1.0 10.00 0.02 0.02) = 0.098%
QB MET 18 - HA VAL 97 4.167% * 0.0663% (0.99 1.0 1.00 0.02 0.02) = 0.066%
HB ILE 79 - HA VAL 97 4.167% * 0.0640% (0.96 1.0 1.00 0.02 0.02) = 0.064%
HG3 GLN 49 - HA VAL 97 4.167% * 0.0507% (0.76 1.0 1.00 0.02 0.02) = 0.051%
HG3 GLU- 60 - HA VAL 97 4.167% * 0.0456% (0.68 1.0 1.00 0.02 0.02) = 0.046%
HG3 MET 46 - HA VAL 97 4.167% * 0.0323% (0.48 1.0 1.00 0.02 0.02) = 0.032%
HB3 LYS+ 34 - HA VAL 97 4.167% * 0.0273% (0.41 1.0 1.00 0.02 0.02) = 0.027%
HB ILE 9 - HA VAL 97 4.167% * 0.0184% (0.28 1.0 1.00 0.02 0.02) = 0.018%
QG MET 102 - HA VAL 97 4.167% * 0.0131% (0.20 1.0 1.00 0.02 0.02) = 0.013%
QB MET 18 - HA VAL 114 4.167% * 0.0102% (0.15 1.0 1.00 0.02 0.02) = 0.010%
HB ILE 79 - HA VAL 114 4.167% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.010%
QG MET 96 - HA VAL 114 4.167% * 0.0094% (0.14 1.0 1.00 0.02 0.02) = 0.009%
HG3 GLN 49 - HA VAL 114 4.167% * 0.0078% (0.12 1.0 1.00 0.02 0.02) = 0.008%
HG3 GLU- 60 - HA VAL 114 4.167% * 0.0070% (0.10 1.0 1.00 0.02 0.02) = 0.007%
HG3 MET 46 - HA VAL 114 4.167% * 0.0050% (0.07 1.0 1.00 0.02 0.02) = 0.005%
HB3 LYS+ 34 - HA VAL 114 4.167% * 0.0042% (0.06 1.0 1.00 0.02 0.02) = 0.004%
HB ILE 9 - HA VAL 114 4.167% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.003%
QG MET 102 - HA VAL 114 4.167% * 0.0020% (0.03 1.0 1.00 0.02 0.02) = 0.002%
Peak 361 (2.01, 2.01, 33.13 ppm):
3 diagonal assignments:
HB VAL 114 - HB VAL 114 (0.47) kept
QB LYS+ 99 - QB LYS+ 99 (0.23) kept
* HB VAL 97 - HB VAL 97 (0.19) kept
Peak 362 (0.89, 0.89, 62.58 ppm):
2 diagonal assignments:
QG2 VAL 38 - QG2 VAL 38 (0.26) kept
* QG1 VAL 97 - QG1 VAL 97 (0.08) kept
Peak 363 (2.03, 0.89, 62.58 ppm):
24 chemical-shift based assignments, quality = 0.258, support = 2.01, residual support = 24.0:
O HB VAL 97 - QG1 VAL 97 4.167% * 89.4587% (0.26 10.0 2.16 26.77) = 89.459% kept
QG MET 96 - QG1 VAL 97 4.167% * 4.3241% (0.25 1.0 1.02 1.34) = 4.324% kept
HB VAL 97 - QG2 VAL 38 4.167% * 3.5527% (0.25 1.0 0.84 0.71) = 3.553% kept
QG MET 96 - QG2 VAL 38 4.167% * 1.3901% (0.24 1.0 0.35 0.51) = 1.390% kept
HB VAL 114 - QG1 VAL 97 4.167% * 0.0944% (0.28 1.0 0.02 0.02) = 0.094%
QB MET 18 - QG1 VAL 97 4.167% * 0.0944% (0.28 1.0 0.02 0.02) = 0.094%
QB LYS+ 99 - QG1 VAL 97 4.167% * 0.0927% (0.27 1.0 0.02 0.27) = 0.093%
HB ILE 79 - QG1 VAL 97 4.167% * 0.0927% (0.27 1.0 0.02 0.02) = 0.093%
HB VAL 114 - QG2 VAL 38 4.167% * 0.0896% (0.26 1.0 0.02 0.02) = 0.090%
QB MET 18 - QG2 VAL 38 4.167% * 0.0896% (0.26 1.0 0.02 0.02) = 0.090%
HB ILE 79 - QG2 VAL 38 4.167% * 0.0880% (0.26 1.0 0.02 0.02) = 0.088%
QB LYS+ 99 - QG2 VAL 38 4.167% * 0.0880% (0.26 1.0 0.02 0.02) = 0.088%
HG3 GLN 49 - QG1 VAL 97 4.167% * 0.0687% (0.20 1.0 0.02 0.02) = 0.069%
HG3 GLU- 60 - QG1 VAL 97 4.167% * 0.0687% (0.20 1.0 0.02 0.02) = 0.069%
HG3 GLN 49 - QG2 VAL 38 4.167% * 0.0652% (0.19 1.0 0.02 0.02) = 0.065%
HG3 GLU- 60 - QG2 VAL 38 4.167% * 0.0652% (0.19 1.0 0.02 0.02) = 0.065%
HG3 MET 46 - QG1 VAL 97 4.167% * 0.0498% (0.15 1.0 0.02 0.02) = 0.050%
HG3 MET 46 - QG2 VAL 38 4.167% * 0.0472% (0.14 1.0 0.02 0.02) = 0.047%
HB3 LYS+ 34 - QG1 VAL 97 4.167% * 0.0424% (0.12 1.0 0.02 0.02) = 0.042%
HB3 LYS+ 34 - QG2 VAL 38 4.167% * 0.0402% (0.12 1.0 0.02 0.12) = 0.040%
HB ILE 9 - QG1 VAL 97 4.167% * 0.0292% (0.09 1.0 0.02 0.02) = 0.029%
HB ILE 9 - QG2 VAL 38 4.167% * 0.0277% (0.08 1.0 0.02 0.02) = 0.028%
QG MET 102 - QG1 VAL 97 4.167% * 0.0211% (0.06 1.0 0.02 0.02) = 0.021%
QG MET 102 - QG2 VAL 38 4.167% * 0.0200% (0.06 1.0 0.02 0.02) = 0.020%
Peak 364 (4.00, 0.89, 62.58 ppm):
6 chemical-shift based assignments, quality = 0.276, support = 2.48, residual support = 25.3:
O HA VAL 97 - QG1 VAL 97 16.667% * 94.3275% (0.28 10.0 2.59 26.77) = 94.328% kept
HA VAL 97 - QG2 VAL 38 16.667% * 3.8860% (0.26 1.0 0.87 0.71) = 3.886% kept
HA1 GLY 53 - QG2 VAL 38 16.667% * 1.6111% (0.26 1.0 0.37 0.02) = 1.611% kept
HA1 GLY 53 - QG1 VAL 97 16.667% * 0.0927% (0.27 1.0 0.02 0.02) = 0.093%
HA VAL 114 - QG1 VAL 97 16.667% * 0.0424% (0.12 1.0 0.02 0.02) = 0.042%
HA VAL 114 - QG2 VAL 38 16.667% * 0.0402% (0.12 1.0 0.02 0.02) = 0.040%
Peak 365 (4.01, 4.01, 62.90 ppm):
2 diagonal assignments:
* HA VAL 114 - HA VAL 114 (0.58) kept
HA VAL 97 - HA VAL 97 (0.22) kept
Peak 366 (2.02, 4.01, 62.90 ppm):
28 chemical-shift based assignments, quality = 0.463, support = 1.46, residual support = 6.53:
O T HB VAL 114 - HA VAL 114 3.571% * 72.8676% (0.58 10.0 10.00 1.27 3.08) = 72.868% kept
O T HB VAL 97 - HA VAL 97 3.571% * 15.8491% (0.13 10.0 10.00 3.00 26.77) = 15.849% kept
T QB LYS+ 99 - HA VAL 97 3.571% * 7.7606% (0.20 1.0 10.00 0.62 0.27) = 7.761% kept
QG MET 96 - HA VAL 97 3.571% * 1.0839% (0.11 1.0 1.00 1.61 1.34) = 1.084% kept
T QB LYS+ 99 - HA VAL 114 3.571% * 0.7964% (0.64 1.0 10.00 0.02 0.02) = 0.796%
T HB VAL 97 - HA VAL 114 3.571% * 0.5016% (0.40 1.0 10.00 0.02 0.02) = 0.502%
T HB VAL 114 - HA VAL 97 3.571% * 0.2302% (0.18 1.0 10.00 0.02 0.02) = 0.230%
HG3 GLU- 60 - HA VAL 114 3.571% * 0.0953% (0.76 1.0 1.00 0.02 0.02) = 0.095%
HG3 MET 46 - HA VAL 114 3.571% * 0.0902% (0.72 1.0 1.00 0.02 0.02) = 0.090%
HB3 LYS+ 34 - HA VAL 114 3.571% * 0.0855% (0.69 1.0 1.00 0.02 0.02) = 0.086%
HB ILE 79 - HA VAL 114 3.571% * 0.0796% (0.64 1.0 1.00 0.02 0.02) = 0.080%
HB ILE 9 - HA VAL 114 3.571% * 0.0729% (0.58 1.0 1.00 0.02 0.02) = 0.073%
QB MET 18 - HA VAL 114 3.571% * 0.0655% (0.52 1.0 1.00 0.02 0.02) = 0.065%
QG MET 102 - HA VAL 114 3.571% * 0.0617% (0.49 1.0 1.00 0.02 0.02) = 0.062%
HB2 GLU- 19 - HA VAL 114 3.571% * 0.0464% (0.37 1.0 1.00 0.02 0.02) = 0.046%
QG MET 96 - HA VAL 114 3.571% * 0.0427% (0.34 1.0 1.00 0.02 0.02) = 0.043%
HB3 MET 26 - HA VAL 114 3.571% * 0.0358% (0.29 1.0 1.00 0.02 0.02) = 0.036%
HG3 GLU- 60 - HA VAL 97 3.571% * 0.0301% (0.24 1.0 1.00 0.02 0.02) = 0.030%
HG3 MET 46 - HA VAL 97 3.571% * 0.0285% (0.23 1.0 1.00 0.02 0.02) = 0.028%
HB3 LYS+ 34 - HA VAL 97 3.571% * 0.0270% (0.22 1.0 1.00 0.02 0.02) = 0.027%
HG3 GLN 49 - HA VAL 114 3.571% * 0.0265% (0.21 1.0 1.00 0.02 0.02) = 0.027%
HB ILE 79 - HA VAL 97 3.571% * 0.0252% (0.20 1.0 1.00 0.02 0.02) = 0.025%
HB ILE 9 - HA VAL 97 3.571% * 0.0230% (0.18 1.0 1.00 0.02 0.02) = 0.023%
QB MET 18 - HA VAL 97 3.571% * 0.0207% (0.17 1.0 1.00 0.02 0.02) = 0.021%
QG MET 102 - HA VAL 97 3.571% * 0.0195% (0.16 1.0 1.00 0.02 0.02) = 0.019%
HB2 GLU- 19 - HA VAL 97 3.571% * 0.0147% (0.12 1.0 1.00 0.02 0.02) = 0.015%
HB3 MET 26 - HA VAL 97 3.571% * 0.0113% (0.09 1.0 1.00 0.02 0.02) = 0.011%
HG3 GLN 49 - HA VAL 97 3.571% * 0.0084% (0.07 1.0 1.00 0.02 0.02) = 0.008%
Peak 367 (2.03, 2.03, 33.13 ppm):
3 diagonal assignments:
HB VAL 97 - HB VAL 97 (0.93) kept
* HB VAL 114 - HB VAL 114 (0.85) kept
QB LYS+ 99 - QB LYS+ 99 (0.29) kept
Peak 368 (5.16, 5.16, 53.52 ppm):
1 diagonal assignment:
* HA LEU 7 - HA LEU 7 (1.00) kept
Peak 369 (1.65, 5.16, 53.52 ppm):
13 chemical-shift based assignments, quality = 0.975, support = 6.33, residual support = 163.7:
O HB2 LEU 7 - HA LEU 7 7.692% * 49.7315% (0.99 10.0 6.71 165.51) = 49.731% kept
O HG LEU 7 - HA LEU 7 7.692% * 49.1820% (0.98 10.0 6.09 165.51) = 49.182% kept
HB3 LYS+ 58 - HA LEU 7 7.692% * 0.8088% (0.14 1.0 2.25 0.36) = 0.809%
QB LYS+ 118 - HA LEU 7 7.692% * 0.0475% (0.95 1.0 0.02 0.02) = 0.047%
QD LYS+ 99 - HA LEU 7 7.692% * 0.0435% (0.87 1.0 0.02 0.02) = 0.044%
QD LYS+ 119 - HA LEU 7 7.692% * 0.0419% (0.84 1.0 0.02 1.16) = 0.042%
QD LYS+ 120 - HA LEU 7 7.692% * 0.0364% (0.73 1.0 0.02 0.02) = 0.036%
QD LYS+ 92 - HA LEU 7 7.692% * 0.0345% (0.69 1.0 0.02 0.02) = 0.034%
HB2 ARG+ 47 - HA LEU 7 7.692% * 0.0264% (0.53 1.0 0.02 0.02) = 0.026%
HG2 LYS+ 34 - HA LEU 7 7.692% * 0.0171% (0.34 1.0 0.02 0.02) = 0.017%
HD3 LYS+ 34 - HA LEU 7 7.692% * 0.0140% (0.28 1.0 0.02 0.02) = 0.014%
HD3 LYS+ 33 - HA LEU 7 7.692% * 0.0088% (0.18 1.0 0.02 1.03) = 0.009%
HB VAL 73 - HA LEU 7 7.692% * 0.0077% (0.15 1.0 0.02 0.02) = 0.008%
Peak 370 (1.36, 5.16, 53.52 ppm):
11 chemical-shift based assignments, quality = 0.926, support = 5.8, residual support = 149.4:
O HB3 LEU 7 - HA LEU 7 9.091% * 90.2640% (0.97 10.0 6.21 165.51) = 90.264% kept
HB3 LYS+ 58 - HA LEU 7 9.091% * 7.1737% (0.68 1.0 2.25 0.36) = 7.174% kept
QG2 THR 10 - HA LEU 7 9.091% * 2.0963% (0.27 1.0 1.67 1.13) = 2.096% kept
QG LYS+ 109 - HA LEU 7 9.091% * 0.0927% (0.99 1.0 0.02 0.02) = 0.093%
HG3 ARG+ 47 - HA LEU 7 9.091% * 0.0927% (0.99 1.0 0.02 0.02) = 0.093%
HB2 LYS+ 20 - HA LEU 7 9.091% * 0.0715% (0.76 1.0 0.02 10.46) = 0.071%
HB3 LEU 28 - HA LEU 7 9.091% * 0.0715% (0.76 1.0 0.02 0.02) = 0.071%
HG LEU 28 - HA LEU 7 9.091% * 0.0530% (0.57 1.0 0.02 0.02) = 0.053%
QG LYS+ 120 - HA LEU 7 9.091% * 0.0351% (0.38 1.0 0.02 0.02) = 0.035%
HB3 LEU 35 - HA LEU 7 9.091% * 0.0351% (0.38 1.0 0.02 0.02) = 0.035%
QG LYS+ 119 - HA LEU 7 9.091% * 0.0144% (0.15 1.0 0.02 1.16) = 0.014%
Peak 371 (0.86, 5.16, 53.52 ppm):
13 chemical-shift based assignments, quality = 0.838, support = 4.73, residual support = 116.3:
T QD1 LEU 7 - HA LEU 7 7.692% * 70.1533% (0.87 10.00 6.38 165.51) = 70.153% kept
T QD1 LEU 68 - HA LEU 7 7.692% * 16.1431% (0.87 10.00 0.46 0.48) = 16.143% kept
QG2 THR 10 - HA LEU 7 7.692% * 5.1812% (0.77 1.00 1.67 1.13) = 5.181% kept
QD1 ILE 9 - HA LEU 7 7.692% * 3.5211% (0.61 1.00 1.44 1.38) = 3.521% kept
QG2 ILE 9 - HA LEU 7 7.692% * 2.0665% (0.49 1.00 1.05 1.38) = 2.067% kept
QD1 LEU 50 - HA LEU 7 7.692% * 1.6095% (0.99 1.00 0.40 0.02) = 1.610% kept
QG2 ILE 79 - HA LEU 7 7.692% * 1.1041% (0.22 1.00 1.23 0.11) = 1.104% kept
QD2 LEU 37 - HA LEU 7 7.692% * 0.0747% (0.92 1.00 0.02 0.02) = 0.075%
QG1 VAL 84 - HA LEU 7 7.692% * 0.0426% (0.53 1.00 0.02 0.02) = 0.043%
QG2 VAL 39 - HA LEU 7 7.692% * 0.0363% (0.45 1.00 0.02 0.02) = 0.036%
QG1 VAL 114 - HA LEU 7 7.692% * 0.0332% (0.41 1.00 0.02 0.02) = 0.033%
QG2 VAL 84 - HA LEU 7 7.692% * 0.0202% (0.25 1.00 0.02 0.02) = 0.020%
QG2 VAL 38 - HA LEU 7 7.692% * 0.0142% (0.18 1.00 0.02 0.02) = 0.014%
Peak 372 (0.79, 5.16, 53.52 ppm):
4 chemical-shift based assignments, quality = 0.945, support = 6.5, residual support = 157.8:
T QD2 LEU 7 - HA LEU 7 25.000% * 95.2923% (0.97 10.00 6.74 165.51) = 95.292% kept
QG2 THR 10 - HA LEU 7 25.000% * 4.5919% (0.56 1.00 1.67 1.13) = 4.592% kept
QD2 LEU 28 - HA LEU 7 25.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.091%
QD2 LEU 61 - HA LEU 7 25.000% * 0.0246% (0.25 1.00 0.02 0.17) = 0.025%
Peak 373 (1.36, 1.36, 46.40 ppm):
1 diagonal assignment:
* HB3 LEU 7 - HB3 LEU 7 (0.50) kept
Peak 374 (1.65, 1.65, 46.40 ppm):
1 diagonal assignment:
* HB2 LEU 7 - HB2 LEU 7 (0.50) kept
Peak 375 (1.06, 1.06, 46.40 ppm):
1 diagonal assignment:
* HB3 LEU 50 - HB3 LEU 50 (0.88) kept
Peak 376 (1.84, 1.84, 46.40 ppm):
1 diagonal assignment:
* HB2 LEU 50 - HB2 LEU 50 (0.88) kept
Peak 377 (0.80, 1.36, 46.40 ppm):
4 chemical-shift based assignments, quality = 0.417, support = 4.79, residual support = 118.6:
O T QD2 LEU 7 - HB3 LEU 7 25.000% * 71.4430% (0.47 10.0 10.00 6.21 165.51) = 71.443% kept
T QG2 THR 10 - HB3 LEU 7 25.000% * 27.7740% (0.29 1.0 10.00 1.26 1.13) = 27.774% kept
T QD2 LEU 28 - HB3 LEU 7 25.000% * 0.7403% (0.49 1.0 10.00 0.02 0.02) = 0.740%
QD2 LEU 61 - HB3 LEU 7 25.000% * 0.0428% (0.28 1.0 1.00 0.02 0.17) = 0.043%
Peak 378 (0.87, 1.36, 46.40 ppm):
12 chemical-shift based assignments, quality = 0.43, support = 3.75, residual support = 90.7:
O T QD1 LEU 7 - HB3 LEU 7 8.333% * 54.5455% (0.48 10.0 10.00 5.98 165.51) = 54.545% kept
T QG2 THR 10 - HB3 LEU 7 8.333% * 27.7356% (0.39 1.0 10.00 1.26 1.13) = 27.736% kept
T QD1 LEU 68 - HB3 LEU 7 8.333% * 15.8482% (0.36 1.0 10.00 0.77 0.48) = 15.848% kept
QD1 ILE 9 - HB3 LEU 7 8.333% * 1.6551% (0.22 1.0 1.00 1.31 1.38) = 1.655% kept
QD1 LEU 50 - HB3 LEU 7 8.333% * 0.0560% (0.49 1.0 1.00 0.02 0.02) = 0.056%
QD2 LEU 37 - HB3 LEU 7 8.333% * 0.0453% (0.40 1.0 1.00 0.02 0.02) = 0.045%
QG1 VAL 114 - HB3 LEU 7 8.333% * 0.0320% (0.28 1.0 1.00 0.02 0.02) = 0.032%
QG1 VAL 84 - HB3 LEU 7 8.333% * 0.0212% (0.19 1.0 1.00 0.02 0.02) = 0.021%
QG2 ILE 9 - HB3 LEU 7 8.333% * 0.0193% (0.17 1.0 1.00 0.02 1.38) = 0.019%
QG2 VAL 39 - HB3 LEU 7 8.333% * 0.0174% (0.15 1.0 1.00 0.02 0.02) = 0.017%
QG2 VAL 38 - HB3 LEU 7 8.333% * 0.0157% (0.14 1.0 1.00 0.02 0.02) = 0.016%
QG2 VAL 84 - HB3 LEU 7 8.333% * 0.0087% (0.08 1.0 1.00 0.02 0.02) = 0.009%
Peak 379 (0.87, 1.65, 46.40 ppm):
11 chemical-shift based assignments, quality = 0.451, support = 4.93, residual support = 124.8:
O T QD1 LEU 7 - HB2 LEU 7 9.091% * 75.2822% (0.49 10.0 10.00 6.26 165.51) = 75.282% kept
T QD1 LEU 68 - HB2 LEU 7 9.091% * 18.8640% (0.32 1.0 10.00 0.77 0.48) = 18.864% kept
QG2 THR 10 - HB2 LEU 7 9.091% * 3.9160% (0.39 1.0 1.00 1.32 1.13) = 3.916% kept
QD1 ILE 9 - HB2 LEU 7 9.091% * 1.6708% (0.19 1.0 1.00 1.17 1.38) = 1.671% kept
QD1 LEU 50 - HB2 LEU 7 9.091% * 0.0733% (0.48 1.0 1.00 0.02 0.02) = 0.073%
QD2 LEU 37 - HB2 LEU 7 9.091% * 0.0552% (0.36 1.0 1.00 0.02 0.02) = 0.055%
QG1 VAL 114 - HB2 LEU 7 9.091% * 0.0491% (0.32 1.0 1.00 0.02 0.02) = 0.049%
QG2 VAL 38 - HB2 LEU 7 9.091% * 0.0259% (0.17 1.0 1.00 0.02 0.02) = 0.026%
QG1 VAL 84 - HB2 LEU 7 9.091% * 0.0234% (0.15 1.0 1.00 0.02 0.02) = 0.023%
QG2 ILE 9 - HB2 LEU 7 9.091% * 0.0211% (0.14 1.0 1.00 0.02 1.38) = 0.021%
QG2 VAL 39 - HB2 LEU 7 9.091% * 0.0189% (0.12 1.0 1.00 0.02 0.02) = 0.019%
Peak 381 (1.36, 1.65, 46.40 ppm):
11 chemical-shift based assignments, quality = 0.48, support = 5.98, residual support = 156.7:
O HB3 LEU 7 - HB2 LEU 7 9.091% * 94.5682% (0.49 10.0 6.28 165.51) = 94.568% kept
HB3 LYS+ 58 - HB2 LEU 7 9.091% * 1.8640% (0.36 1.0 0.55 0.36) = 1.864% kept
QG2 THR 10 - HB2 LEU 7 9.091% * 1.6088% (0.13 1.0 1.32 1.13) = 1.609% kept
HB2 LYS+ 20 - HB2 LEU 7 9.091% * 1.5996% (0.26 1.0 0.64 10.46) = 1.600% kept
HG3 ARG+ 47 - HB2 LEU 7 9.091% * 0.0828% (0.43 1.0 0.02 0.02) = 0.083%
QG LYS+ 109 - HB2 LEU 7 9.091% * 0.0828% (0.43 1.0 0.02 0.02) = 0.083%
HG LEU 28 - HB2 LEU 7 9.091% * 0.0764% (0.40 1.0 0.02 0.02) = 0.076%
HB3 LEU 28 - HB2 LEU 7 9.091% * 0.0502% (0.26 1.0 0.02 0.02) = 0.050%
QG LYS+ 119 - HB2 LEU 7 9.091% * 0.0294% (0.15 1.0 0.02 1.16) = 0.029%
QG LYS+ 120 - HB2 LEU 7 9.091% * 0.0189% (0.10 1.0 0.02 0.02) = 0.019%
HB3 LEU 35 - HB2 LEU 7 9.091% * 0.0189% (0.10 1.0 0.02 0.02) = 0.019%
Peak 382 (1.65, 1.36, 46.40 ppm):
13 chemical-shift based assignments, quality = 0.489, support = 6.0, residual support = 165.0:
O HB2 LEU 7 - HB3 LEU 7 7.692% * 50.1333% (0.49 10.0 6.28 165.51) = 50.133% kept
O HG LEU 7 - HB3 LEU 7 7.692% * 49.5794% (0.49 10.0 5.75 165.51) = 49.579% kept
QB LYS+ 118 - HB3 LEU 7 7.692% * 0.0478% (0.47 1.0 0.02 0.02) = 0.048%
QD LYS+ 99 - HB3 LEU 7 7.692% * 0.0439% (0.43 1.0 0.02 0.02) = 0.044%
QD LYS+ 119 - HB3 LEU 7 7.692% * 0.0422% (0.42 1.0 0.02 1.16) = 0.042%
QD LYS+ 120 - HB3 LEU 7 7.692% * 0.0367% (0.36 1.0 0.02 0.02) = 0.037%
QD LYS+ 92 - HB3 LEU 7 7.692% * 0.0347% (0.34 1.0 0.02 0.02) = 0.035%
HB2 ARG+ 47 - HB3 LEU 7 7.692% * 0.0266% (0.26 1.0 0.02 0.02) = 0.027%
HG2 LYS+ 34 - HB3 LEU 7 7.692% * 0.0173% (0.17 1.0 0.02 0.02) = 0.017%
HD3 LYS+ 34 - HB3 LEU 7 7.692% * 0.0141% (0.14 1.0 0.02 0.02) = 0.014%
HD3 LYS+ 33 - HB3 LEU 7 7.692% * 0.0089% (0.09 1.0 0.02 1.03) = 0.009%
HB VAL 73 - HB3 LEU 7 7.692% * 0.0078% (0.08 1.0 0.02 0.02) = 0.008%
HB3 LYS+ 58 - HB3 LEU 7 7.692% * 0.0072% (0.07 1.0 0.02 0.36) = 0.007%
Peak 383 (1.26, 1.06, 46.40 ppm):
10 chemical-shift based assignments, quality = 0.808, support = 5.54, residual support = 109.9:
O T HG LEU 50 - HB3 LEU 50 10.000% * 87.4246% (0.87 10.0 10.00 5.90 124.86) = 87.425% kept
QG2 THR 10 - HB3 LEU 50 10.000% * 7.5646% (0.44 1.0 1.00 3.40 7.54) = 7.565% kept
HB3 LYS+ 58 - HB3 LEU 50 10.000% * 3.1992% (0.18 1.0 1.00 3.59 6.60) = 3.199% kept
HB3 LEU 61 - HB3 LEU 50 10.000% * 1.5326% (0.50 1.0 1.00 0.61 0.87) = 1.533% kept
HG LEU 31 - HB3 LEU 50 10.000% * 0.0865% (0.86 1.0 1.00 0.02 0.02) = 0.086%
QB ALA 116 - HB3 LEU 50 10.000% * 0.0571% (0.57 1.0 1.00 0.02 0.02) = 0.057%
QG LYS+ 99 - HB3 LEU 50 10.000% * 0.0499% (0.50 1.0 1.00 0.02 0.02) = 0.050%
HG13 ILE 79 - HB3 LEU 50 10.000% * 0.0499% (0.50 1.0 1.00 0.02 4.27) = 0.050%
HB3 LEU 31 - HB3 LEU 50 10.000% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022%
QG LYS+ 21 - HB3 LEU 50 10.000% * 0.0136% (0.14 1.0 1.00 0.02 0.18) = 0.014%
Peak 384 (0.86, 1.06, 46.40 ppm):
14 chemical-shift based assignments, quality = 0.809, support = 4.04, residual support = 82.0:
O T QD1 LEU 50 - HB3 LEU 50 7.143% * 65.0287% (0.86 10.0 10.00 5.48 124.86) = 65.029% kept
T QD1 LEU 68 - HB3 LEU 50 7.143% * 21.6722% (0.79 1.0 10.00 0.73 0.80) = 21.672% kept
QG2 THR 10 - HB3 LEU 50 7.143% * 8.6044% (0.67 1.0 1.00 3.40 7.54) = 8.604% kept
QG2 ILE 9 - HB3 LEU 50 7.143% * 1.8253% (0.46 1.0 1.00 1.05 0.53) = 1.825% kept
QD1 LEU 7 - HB3 LEU 50 7.143% * 1.7187% (0.73 1.0 1.00 0.62 0.02) = 1.719% kept
QD1 ILE 9 - HB3 LEU 50 7.143% * 0.8457% (0.57 1.0 1.00 0.39 0.53) = 0.846%
T HG LEU 71 - HB3 LEU 50 7.143% * 0.1024% (0.14 1.0 10.00 0.02 0.02) = 0.102%
QD2 LEU 37 - HB3 LEU 50 7.143% * 0.0628% (0.83 1.0 1.00 0.02 0.02) = 0.063%
QG1 VAL 84 - HB3 LEU 50 7.143% * 0.0376% (0.50 1.0 1.00 0.02 0.02) = 0.038%
QG2 VAL 39 - HB3 LEU 50 7.143% * 0.0323% (0.43 1.0 1.00 0.02 0.02) = 0.032%
QG1 VAL 114 - HB3 LEU 50 7.143% * 0.0249% (0.33 1.0 1.00 0.02 0.02) = 0.025%
QG2 VAL 84 - HB3 LEU 50 7.143% * 0.0184% (0.24 1.0 1.00 0.02 0.02) = 0.018%
QG2 ILE 79 - HB3 LEU 50 7.143% * 0.0165% (0.22 1.0 1.00 0.02 4.27) = 0.017%
QG2 VAL 38 - HB3 LEU 50 7.143% * 0.0102% (0.14 1.0 1.00 0.02 0.02) = 0.010%
Peak 385 (1.26, 1.84, 46.40 ppm):
9 chemical-shift based assignments, quality = 0.652, support = 4.89, residual support = 75.3:
O T HG LEU 50 - HB2 LEU 50 11.111% * 57.8820% (0.86 10.0 10.00 5.84 124.86) = 57.882% kept
T QG2 THR 10 - HB2 LEU 50 11.111% * 29.9692% (0.45 1.0 10.00 3.63 7.54) = 29.969% kept
T HB3 LYS+ 58 - HB2 LEU 50 11.111% * 11.7267% (0.17 1.0 10.00 3.60 6.60) = 11.727% kept
HG LEU 31 - HB2 LEU 50 11.111% * 0.2752% (0.87 1.0 1.00 0.09 0.02) = 0.275%
QB ALA 116 - HB2 LEU 50 11.111% * 0.0358% (0.53 1.0 1.00 0.02 0.02) = 0.036%
HB3 LEU 61 - HB2 LEU 50 11.111% * 0.0358% (0.53 1.0 1.00 0.02 0.87) = 0.036%
QG LYS+ 99 - HB2 LEU 50 11.111% * 0.0311% (0.46 1.0 1.00 0.02 0.02) = 0.031%
HG13 ILE 79 - HB2 LEU 50 11.111% * 0.0311% (0.46 1.0 1.00 0.02 4.27) = 0.031%
HB3 LEU 31 - HB2 LEU 50 11.111% * 0.0131% (0.20 1.0 1.00 0.02 0.02) = 0.013%
Peak 386 (0.86, 1.84, 46.40 ppm):
13 chemical-shift based assignments, quality = 0.729, support = 3.71, residual support = 56.8:
O T QD1 LEU 50 - HB2 LEU 50 7.692% * 43.2785% (0.87 10.0 10.00 5.41 124.86) = 43.279% kept
T QG2 THR 10 - HB2 LEU 50 7.692% * 33.4439% (0.67 1.0 10.00 3.63 7.54) = 33.444% kept
T QD1 LEU 68 - HB2 LEU 50 7.692% * 11.0515% (0.76 1.0 10.00 0.58 0.80) = 11.051% kept
T QG2 ILE 9 - HB2 LEU 50 7.692% * 9.1882% (0.43 1.0 10.00 0.86 0.53) = 9.188% kept
T QG2 ILE 79 - HB2 LEU 50 7.692% * 2.0360% (0.20 1.0 10.00 0.42 4.27) = 2.036% kept
QD1 LEU 7 - HB2 LEU 50 7.692% * 0.8561% (0.76 1.0 1.00 0.45 0.02) = 0.856%
QD2 LEU 37 - HB2 LEU 50 7.692% * 0.0403% (0.81 1.0 1.00 0.02 0.02) = 0.040%
QD1 ILE 9 - HB2 LEU 50 7.692% * 0.0265% (0.53 1.0 1.00 0.02 0.53) = 0.026%
QG1 VAL 84 - HB2 LEU 50 7.692% * 0.0230% (0.46 1.0 1.00 0.02 0.02) = 0.023%
QG2 VAL 39 - HB2 LEU 50 7.692% * 0.0196% (0.39 1.0 1.00 0.02 0.02) = 0.020%
QG1 VAL 114 - HB2 LEU 50 7.692% * 0.0180% (0.36 1.0 1.00 0.02 0.02) = 0.018%
QG2 VAL 84 - HB2 LEU 50 7.692% * 0.0109% (0.22 1.0 1.00 0.02 0.02) = 0.011%
QG2 VAL 38 - HB2 LEU 50 7.692% * 0.0076% (0.15 1.0 1.00 0.02 0.02) = 0.008%
Peak 387 (5.22, 1.84, 46.40 ppm):
3 chemical-shift based assignments, quality = 0.742, support = 4.47, residual support = 90.5:
O T HA LEU 50 - HB2 LEU 50 33.333% * 71.9875% (0.86 10.0 10.00 5.64 124.86) = 71.988% kept
T HA ALA 81 - HB2 LEU 50 33.333% * 25.2797% (0.46 1.0 10.00 1.31 1.74) = 25.280% kept
HA TYR 22 - HB2 LEU 50 33.333% * 2.7327% (0.22 1.0 1.00 2.98 7.30) = 2.733% kept
Peak 388 (5.16, 1.65, 46.40 ppm):
2 chemical-shift based assignments, quality = 0.495, support = 6.59, residual support = 162.3:
O T HA LEU 7 - HB2 LEU 7 50.000% * 98.0414% (0.50 10.0 10.00 6.71 165.51) = 98.041% kept
HA PHE 51 - HB2 LEU 7 50.000% * 1.9586% (0.30 1.0 1.00 0.66 4.06) = 1.959% kept
Peak 389 (5.16, 1.36, 46.40 ppm):
2 chemical-shift based assignments, quality = 0.483, support = 6.12, residual support = 162.7:
O T HA LEU 7 - HB3 LEU 7 50.000% * 98.2872% (0.49 10.0 10.00 6.21 165.51) = 98.287% kept
HA PHE 51 - HB3 LEU 7 50.000% * 1.7128% (0.24 1.0 1.00 0.70 4.06) = 1.713% kept
Peak 390 (5.22, 1.06, 46.40 ppm):
3 chemical-shift based assignments, quality = 0.774, support = 4.71, residual support = 99.4:
O T HA LEU 50 - HB3 LEU 50 33.333% * 79.2781% (0.86 10.0 10.00 5.70 124.86) = 79.278% kept
T HA ALA 81 - HB3 LEU 50 33.333% * 19.0528% (0.46 1.0 10.00 0.90 1.74) = 19.053% kept
HA TYR 22 - HB3 LEU 50 33.333% * 1.6691% (0.22 1.0 1.00 1.66 7.30) = 1.669% kept
Peak 391 (5.22, 5.22, 53.19 ppm):
1 diagonal assignment:
* HA LEU 50 - HA LEU 50 (0.99) kept
Peak 393 (1.84, 5.22, 53.19 ppm):
11 chemical-shift based assignments, quality = 0.899, support = 4.31, residual support = 89.4:
O T HB2 LEU 50 - HA LEU 50 9.091% * 71.3240% (0.96 10.0 10.00 5.64 124.86) = 71.324% kept
T HB VAL 82 - HA LEU 50 9.091% * 28.3527% (0.76 1.0 10.00 1.00 1.23) = 28.353% kept
HG2 LYS+ 32 - HA LEU 50 9.091% * 0.0663% (0.89 1.0 1.00 0.02 0.02) = 0.066%
QB LYS+ 32 - HA LEU 50 9.091% * 0.0565% (0.76 1.0 1.00 0.02 0.02) = 0.056%
HG3 PRO 17 - HA LEU 50 9.091% * 0.0537% (0.72 1.0 1.00 0.02 0.02) = 0.054%
HB2 LEU 35 - HA LEU 50 9.091% * 0.0360% (0.48 1.0 1.00 0.02 0.02) = 0.036%
HG LEU 35 - HA LEU 50 9.091% * 0.0360% (0.48 1.0 1.00 0.02 0.02) = 0.036%
HB2 LYS+ 58 - HA LEU 50 9.091% * 0.0277% (0.37 1.0 1.00 0.02 6.60) = 0.028%
HB3 MET 46 - HA LEU 50 9.091% * 0.0228% (0.31 1.0 1.00 0.02 0.02) = 0.023%
QB GLU- 60 - HA LEU 50 9.091% * 0.0129% (0.17 1.0 1.00 0.02 2.68) = 0.013%
HB2 LYS+ 69 - HA LEU 50 9.091% * 0.0114% (0.15 1.0 1.00 0.02 1.00) = 0.011%
Peak 394 (1.26, 5.22, 53.19 ppm):
10 chemical-shift based assignments, quality = 0.913, support = 5.11, residual support = 108.9:
O T HG LEU 50 - HA LEU 50 10.000% * 86.5804% (0.98 10.0 10.00 5.51 124.86) = 86.580% kept
QG2 THR 10 - HA LEU 50 10.000% * 6.7001% (0.50 1.0 1.00 3.04 7.54) = 6.700% kept
HG13 ILE 79 - HA LEU 50 10.000% * 3.7763% (0.56 1.0 1.00 1.53 4.27) = 3.776% kept
HB3 LYS+ 58 - HA LEU 50 10.000% * 2.6669% (0.20 1.0 1.00 3.02 6.60) = 2.667% kept
HG LEU 31 - HA LEU 50 10.000% * 0.0856% (0.97 1.0 1.00 0.02 0.02) = 0.086%
QB ALA 116 - HA LEU 50 10.000% * 0.0565% (0.64 1.0 1.00 0.02 0.02) = 0.057%
HB3 LEU 61 - HA LEU 50 10.000% * 0.0495% (0.56 1.0 1.00 0.02 0.87) = 0.049%
QG LYS+ 99 - HA LEU 50 10.000% * 0.0495% (0.56 1.0 1.00 0.02 0.02) = 0.049%
HB3 LEU 31 - HA LEU 50 10.000% * 0.0218% (0.25 1.0 1.00 0.02 0.02) = 0.022%
QG LYS+ 21 - HA LEU 50 10.000% * 0.0135% (0.15 1.0 1.00 0.02 0.18) = 0.013%
Peak 395 (1.05, 5.22, 53.19 ppm):
4 chemical-shift based assignments, quality = 0.878, support = 4.58, residual support = 90.4:
O T HB3 LEU 50 - HA LEU 50 25.000% * 71.4723% (0.96 10.0 10.00 5.70 124.86) = 71.472% kept
T QB ALA 81 - HA LEU 50 25.000% * 17.3752% (0.48 1.0 10.00 0.96 1.74) = 17.375% kept
QG2 THR 10 - HA LEU 50 25.000% * 11.0810% (0.98 1.0 1.00 3.04 7.54) = 11.081% kept
QD2 LEU 71 - HA LEU 50 25.000% * 0.0715% (0.96 1.0 1.00 0.02 0.02) = 0.071%
Peak 396 (0.87, 5.22, 53.19 ppm):
11 chemical-shift based assignments, quality = 0.896, support = 4.12, residual support = 91.4:
T QD1 LEU 50 - HA LEU 50 9.091% * 72.5910% (0.97 10.00 5.18 124.86) = 72.591% kept
T QD1 LEU 68 - HA LEU 50 9.091% * 10.8055% (0.68 10.00 0.42 0.80) = 10.806% kept
QG2 THR 10 - HA LEU 50 9.091% * 8.7694% (0.77 1.00 3.04 7.54) = 8.769% kept
T QG2 ILE 9 - HA LEU 50 9.091% * 4.0521% (0.31 10.00 0.35 0.53) = 4.052% kept
QD1 LEU 7 - HA LEU 50 9.091% * 3.5813% (0.97 1.00 0.99 0.02) = 3.581% kept
QD2 LEU 37 - HA LEU 50 9.091% * 0.0566% (0.76 1.00 0.02 0.02) = 0.057%
QG1 VAL 114 - HA LEU 50 9.091% * 0.0449% (0.60 1.00 0.02 0.02) = 0.045%
QD1 ILE 9 - HA LEU 50 9.091% * 0.0304% (0.41 1.00 0.02 0.53) = 0.030%
QG1 VAL 84 - HA LEU 50 9.091% * 0.0253% (0.34 1.00 0.02 0.02) = 0.025%
QG2 VAL 38 - HA LEU 50 9.091% * 0.0229% (0.31 1.00 0.02 0.02) = 0.023%
QG2 VAL 39 - HA LEU 50 9.091% * 0.0206% (0.28 1.00 0.02 0.02) = 0.021%
Peak 398 (0.79, 0.79, 25.04 ppm):
1 diagonal assignment:
* QD2 LEU 7 - QD2 LEU 7 (1.00) kept
Peak 399 (0.79, 1.65, 46.40 ppm):
4 chemical-shift based assignments, quality = 0.485, support = 6.32, residual support = 157.9:
O T QD2 LEU 7 - HB2 LEU 7 25.000% * 95.4097% (0.50 10.0 10.00 6.58 165.51) = 95.410% kept
QG2 THR 10 - HB2 LEU 7 25.000% * 3.5969% (0.28 1.0 1.00 1.32 1.13) = 3.597% kept
T QD2 LEU 28 - HB2 LEU 7 25.000% * 0.9541% (0.50 1.0 10.00 0.02 0.02) = 0.954%
QD2 LEU 61 - HB2 LEU 7 25.000% * 0.0393% (0.20 1.0 1.00 0.02 0.17) = 0.039%
Peak 404 (0.71, 0.84, 59.34 ppm):
14 chemical-shift based assignments, quality = 0.587, support = 3.09, residual support = 53.0:
T QD1 ILE 79 - QG2 ILE 9 7.143% * 50.1905% (0.85 10.00 2.03 34.20) = 50.190% kept
T QG2 THR 10 - QG2 ILE 9 7.143% * 17.7446% (0.30 10.00 4.00 39.04) = 17.745% kept
T QD1 ILE 79 - QG2 ILE 79 7.143% * 15.5778% (0.26 10.00 6.08 163.98) = 15.578% kept
T QG2 THR 10 - QG2 ILE 79 7.143% * 5.5075% (0.09 10.00 4.99 60.82) = 5.507% kept
QD1 LEU 57 - QG2 ILE 9 7.143% * 3.6562% (0.85 1.00 1.46 0.22) = 3.656% kept
QG1 VAL 82 - QG2 ILE 9 7.143% * 1.9507% (0.53 1.00 1.26 0.66) = 1.951% kept
QG2 VAL 4 - QG2 ILE 9 7.143% * 1.9278% (0.85 1.00 0.77 0.02) = 1.928% kept
QG1 VAL 82 - QG2 ILE 79 7.143% * 1.5392% (0.16 1.00 3.19 1.83) = 1.539% kept
QD1 LEU 57 - QG2 ILE 79 7.143% * 0.9735% (0.26 1.00 1.25 0.02) = 0.973%
QG2 VAL 73 - QG2 ILE 9 7.143% * 0.3867% (0.84 1.00 0.16 0.02) = 0.387%
QG2 VAL 73 - QG2 ILE 79 7.143% * 0.3500% (0.26 1.00 0.46 5.83) = 0.350%
QG2 VAL 4 - QG2 ILE 79 7.143% * 0.1839% (0.26 1.00 0.24 0.02) = 0.184%
QD2 LEU 35 - QG2 ILE 9 7.143% * 0.0090% (0.15 1.00 0.02 0.02) = 0.009%
QD2 LEU 35 - QG2 ILE 79 7.143% * 0.0028% (0.05 1.00 0.02 0.02) = 0.003%
Peak 405 (1.45, 0.84, 59.34 ppm):
12 chemical-shift based assignments, quality = 0.654, support = 2.85, residual support = 36.6:
O T HG13 ILE 9 - QG2 ILE 9 8.333% * 21.6594% (0.80 10.0 10.00 4.73 80.53) = 21.659% kept
T HB3 LYS+ 58 - QG2 ILE 9 8.333% * 21.4595% (0.87 1.0 10.00 1.83 2.42) = 21.460% kept
T HG2 ARG+ 78 - QG2 ILE 9 8.333% * 20.3556% (0.85 1.0 10.00 1.77 2.34) = 20.356% kept
T HG12 ILE 79 - QG2 ILE 9 8.333% * 13.2839% (0.49 1.0 10.00 2.48 34.20) = 13.284% kept
T HG2 ARG+ 78 - QG2 ILE 79 8.333% * 7.1382% (0.26 1.0 10.00 4.27 63.69) = 7.138% kept
T HG13 ILE 9 - QG2 ILE 79 8.333% * 6.7225% (0.25 1.0 10.00 2.14 34.20) = 6.723% kept
T HB3 LYS+ 58 - QG2 ILE 79 8.333% * 5.2434% (0.27 1.0 10.00 1.44 0.79) = 5.243% kept
O T HG12 ILE 79 - QG2 ILE 79 8.333% * 4.1230% (0.15 10.0 10.00 5.28 163.98) = 4.123% kept
QB ALA 13 - QG2 ILE 9 8.333% * 0.0065% (0.24 1.0 1.00 0.02 0.02) = 0.007%
HG2 LYS+ 58 - QG2 ILE 9 8.333% * 0.0046% (0.17 1.0 1.00 0.02 2.42) = 0.005%
QB ALA 13 - QG2 ILE 79 8.333% * 0.0020% (0.07 1.0 1.00 0.02 0.02) = 0.002%
HG2 LYS+ 58 - QG2 ILE 79 8.333% * 0.0014% (0.05 1.0 1.00 0.02 0.79) = 0.001%
Peak 406 (1.49, 0.84, 59.34 ppm):
16 chemical-shift based assignments, quality = 0.628, support = 2.44, residual support = 28.6:
T HB3 LYS+ 58 - QG2 ILE 9 6.250% * 27.5434% (0.79 1.0 10.00 1.83 2.42) = 27.543% kept
O HG12 ILE 9 - QG2 ILE 9 6.250% * 26.4698% (0.69 10.0 1.00 4.17 80.53) = 26.470% kept
T HB3 ARG+ 47 - QG2 ILE 9 6.250% * 21.1478% (0.82 1.0 10.00 1.35 0.82) = 21.148% kept
T HB3 ARG+ 47 - QG2 ILE 79 6.250% * 8.3605% (0.25 1.0 10.00 1.72 1.90) = 8.360% kept
T HG12 ILE 79 - QG2 ILE 9 6.250% * 7.3596% (0.19 1.0 10.00 2.48 34.20) = 7.360% kept
T HB3 LYS+ 58 - QG2 ILE 79 6.250% * 6.7299% (0.25 1.0 10.00 1.44 0.79) = 6.730% kept
O T HG12 ILE 79 - QG2 ILE 79 6.250% * 2.2842% (0.06 10.0 10.00 5.28 163.98) = 2.284% kept
QG LYS+ 33 - QG2 ILE 9 6.250% * 0.0328% (0.86 1.0 1.00 0.02 0.02) = 0.033%
HB2 LYS+ 21 - QG2 ILE 9 6.250% * 0.0240% (0.63 1.0 1.00 0.02 0.96) = 0.024%
QD LYS+ 32 - QG2 ILE 9 6.250% * 0.0113% (0.30 1.0 1.00 0.02 0.34) = 0.011%
QG LYS+ 33 - QG2 ILE 79 6.250% * 0.0102% (0.27 1.0 1.00 0.02 0.02) = 0.010%
HG12 ILE 9 - QG2 ILE 79 6.250% * 0.0082% (0.22 1.0 1.00 0.02 34.20) = 0.008%
HB2 LYS+ 21 - QG2 ILE 79 6.250% * 0.0075% (0.20 1.0 1.00 0.02 0.02) = 0.007%
QD LYS+ 21 - QG2 ILE 9 6.250% * 0.0058% (0.15 1.0 1.00 0.02 0.96) = 0.006%
QD LYS+ 32 - QG2 ILE 79 6.250% * 0.0035% (0.09 1.0 1.00 0.02 0.12) = 0.003%
QD LYS+ 21 - QG2 ILE 79 6.250% * 0.0018% (0.05 1.0 1.00 0.02 0.02) = 0.002%
Peak 407 (2.01, 0.84, 59.34 ppm):
30 chemical-shift based assignments, quality = 0.561, support = 3.46, residual support = 46.6:
O T HB ILE 9 - QG2 ILE 9 3.333% * 27.8112% (0.75 10.0 10.00 5.25 80.53) = 27.811% kept
T HB ILE 79 - QG2 ILE 9 3.333% * 23.2816% (0.63 1.0 10.00 3.40 34.20) = 23.282% kept
T QB MET 18 - QG2 ILE 9 3.333% * 18.1519% (0.49 1.0 10.00 2.08 13.95) = 18.152% kept
T HB3 MET 26 - QG2 ILE 9 3.333% * 14.9043% (0.42 1.0 10.00 1.91 1.75) = 14.904% kept
O T HB ILE 79 - QG2 ILE 79 3.333% * 7.2260% (0.20 10.0 10.00 5.84 163.98) = 7.226% kept
T HB ILE 9 - QG2 ILE 79 3.333% * 4.1934% (0.23 1.0 10.00 0.97 34.20) = 4.193% kept
HG3 MET 46 - QG2 ILE 9 3.333% * 2.9948% (0.86 1.0 1.00 1.88 3.12) = 2.995% kept
HG3 MET 46 - QG2 ILE 79 3.333% * 1.0894% (0.27 1.0 1.00 2.21 2.57) = 1.089% kept
T QB MET 18 - QG2 ILE 79 3.333% * 0.0563% (0.15 1.0 10.00 0.02 0.15) = 0.056%
T HB3 MET 26 - QG2 ILE 79 3.333% * 0.0484% (0.13 1.0 10.00 0.02 0.02) = 0.048%
HG3 GLU- 60 - QG2 ILE 9 3.333% * 0.0314% (0.85 1.0 1.00 0.02 0.82) = 0.031%
HB3 LYS+ 34 - QG2 ILE 9 3.333% * 0.0309% (0.84 1.0 1.00 0.02 0.02) = 0.031%
QG MET 102 - QG2 ILE 9 3.333% * 0.0245% (0.66 1.0 1.00 0.02 0.02) = 0.025%
QB LYS+ 99 - QG2 ILE 9 3.333% * 0.0233% (0.63 1.0 1.00 0.02 0.02) = 0.023%
HB VAL 114 - QG2 ILE 9 3.333% * 0.0207% (0.56 1.0 1.00 0.02 0.02) = 0.021%
HB2 GLU- 19 - QG2 ILE 9 3.333% * 0.0194% (0.53 1.0 1.00 0.02 0.13) = 0.019%
HB VAL 97 - QG2 ILE 9 3.333% * 0.0132% (0.36 1.0 1.00 0.02 0.02) = 0.013%
QG MET 96 - QG2 ILE 9 3.333% * 0.0109% (0.30 1.0 1.00 0.02 0.02) = 0.011%
HG3 GLU- 60 - QG2 ILE 79 3.333% * 0.0098% (0.26 1.0 1.00 0.02 0.02) = 0.010%
HB3 LYS+ 34 - QG2 ILE 79 3.333% * 0.0096% (0.26 1.0 1.00 0.02 0.02) = 0.010%
QG MET 102 - QG2 ILE 79 3.333% * 0.0076% (0.21 1.0 1.00 0.02 0.02) = 0.008%
QB LYS+ 99 - QG2 ILE 79 3.333% * 0.0072% (0.20 1.0 1.00 0.02 0.02) = 0.007%
HB VAL 114 - QG2 ILE 79 3.333% * 0.0064% (0.17 1.0 1.00 0.02 0.02) = 0.006%
HG3 GLN 49 - QG2 ILE 9 3.333% * 0.0063% (0.17 1.0 1.00 0.02 0.02) = 0.006%
HB2 GLU- 19 - QG2 ILE 79 3.333% * 0.0060% (0.16 1.0 1.00 0.02 0.02) = 0.006%
HG2 PRO 17 - QG2 ILE 9 3.333% * 0.0043% (0.12 1.0 1.00 0.02 0.45) = 0.004%
HB VAL 97 - QG2 ILE 79 3.333% * 0.0041% (0.11 1.0 1.00 0.02 0.02) = 0.004%
QG MET 96 - QG2 ILE 79 3.333% * 0.0034% (0.09 1.0 1.00 0.02 0.02) = 0.003%
HG3 GLN 49 - QG2 ILE 79 3.333% * 0.0020% (0.05 1.0 1.00 0.02 1.82) = 0.002%
HG2 PRO 17 - QG2 ILE 79 3.333% * 0.0013% (0.04 1.0 1.00 0.02 0.02) = 0.001%
Peak 408 (5.53, 0.84, 59.34 ppm):
2 chemical-shift based assignments, quality = 0.651, support = 4.41, residual support = 69.6:
O T HA ILE 9 - QG2 ILE 9 50.000% * 76.3141% (0.78 10.0 10.00 5.15 80.53) = 76.314% kept
T HA ILE 9 - QG2 ILE 79 50.000% * 23.6859% (0.24 1.0 10.00 2.04 34.20) = 23.686% kept
Peak 409 (3.82, 3.82, 58.69 ppm):
1 diagonal assignment:
* HA LEU 31 - HA LEU 31 (0.97) kept
Peak 410 (0.33, 3.82, 58.69 ppm):
1 chemical-shift based assignment, quality = 0.817, support = 6.38, residual support = 187.1:
T QD2 LEU 31 - HA LEU 31 100.000% *100.0000% (0.82 10.00 6.38 187.07) = 100.000% kept
Peak 411 (0.65, 3.82, 58.69 ppm):
5 chemical-shift based assignments, quality = 0.93, support = 5.58, residual support = 169.4:
T QD1 LEU 31 - HA LEU 31 20.000% * 90.4945% (0.94 10.00 6.00 187.07) = 90.495% kept
QD1 ILE 48 - HA LEU 31 20.000% * 7.3624% (0.98 1.00 1.57 0.87) = 7.362% kept
QG2 THR 10 - HA LEU 31 20.000% * 1.9212% (0.22 1.00 1.84 0.61) = 1.921% kept
QG1 VAL 4 - HA LEU 31 20.000% * 0.2074% (0.37 1.00 0.12 0.02) = 0.207%
QB ALA 24 - HA LEU 31 20.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.014%
Peak 412 (1.27, 3.82, 58.69 ppm):
11 chemical-shift based assignments, quality = 0.643, support = 5.73, residual support = 179.9:
O T HG LEU 31 - HA LEU 31 9.091% * 56.9409% (0.75 10.0 10.00 5.83 187.07) = 56.941% kept
O T HB3 LEU 31 - HA LEU 31 9.091% * 39.2002% (0.51 10.0 10.00 5.98 187.07) = 39.200% kept
QG2 THR 10 - HA LEU 31 9.091% * 3.3034% (0.47 1.0 1.00 1.84 0.61) = 3.303% kept
HG LEU 50 - HA LEU 31 9.091% * 0.2801% (0.90 1.0 1.00 0.08 0.02) = 0.280%
QB ALA 116 - HA LEU 31 9.091% * 0.0688% (0.90 1.0 1.00 0.02 0.02) = 0.069%
HG13 ILE 79 - HA LEU 31 9.091% * 0.0646% (0.85 1.0 1.00 0.02 0.02) = 0.065%
QG LYS+ 99 - HA LEU 31 9.091% * 0.0646% (0.85 1.0 1.00 0.02 0.02) = 0.065%
QG LYS+ 21 - HA LEU 31 9.091% * 0.0280% (0.37 1.0 1.00 0.02 2.21) = 0.028%
HB3 LEU 61 - HA LEU 31 9.091% * 0.0207% (0.27 1.0 1.00 0.02 0.02) = 0.021%
HB3 LYS+ 58 - HA LEU 31 9.091% * 0.0172% (0.23 1.0 1.00 0.02 0.02) = 0.017%
QG LYS+ 92 - HA LEU 31 9.091% * 0.0115% (0.15 1.0 1.00 0.02 0.02) = 0.011%
Peak 413 (2.05, 3.82, 58.69 ppm):
11 chemical-shift based assignments, quality = 0.812, support = 6.22, residual support = 186.1:
O T HB2 LEU 31 - HA LEU 31 9.091% * 99.4873% (0.82 10.0 10.00 6.25 187.07) = 99.487% kept
HB2 GLN 56 - HA LEU 31 9.091% * 0.1033% (0.85 1.0 1.00 0.02 0.02) = 0.103%
HB VAL 38 - HA LEU 31 9.091% * 0.0995% (0.82 1.0 1.00 0.02 0.02) = 0.099%
HG3 GLN 49 - HA LEU 31 9.091% * 0.0771% (0.63 1.0 1.00 0.02 0.02) = 0.077%
QG MET 96 - HA LEU 31 9.091% * 0.0534% (0.44 1.0 1.00 0.02 0.02) = 0.053%
HB VAL 97 - HA LEU 31 9.091% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.045%
HB VAL 43 - HA LEU 31 9.091% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.045%
QB MET 18 - HA LEU 31 9.091% * 0.0297% (0.24 1.0 1.00 0.02 0.02) = 0.030%
HB VAL 114 - HA LEU 31 9.091% * 0.0236% (0.19 1.0 1.00 0.02 0.02) = 0.024%
QB LYS+ 99 - HA LEU 31 9.091% * 0.0184% (0.15 1.0 1.00 0.02 0.02) = 0.018%
HB ILE 79 - HA LEU 31 9.091% * 0.0184% (0.15 1.0 1.00 0.02 0.02) = 0.018%
Peak 414 (1.29, 1.29, 40.90 ppm):
1 diagonal assignment:
* HB3 LEU 31 - HB3 LEU 31 (0.32) kept
Peak 415 (2.06, 2.06, 40.90 ppm):
1 diagonal assignment:
* HB2 LEU 31 - HB2 LEU 31 (0.32) kept
Peak 416 (0.33, 1.29, 40.90 ppm):
1 chemical-shift based assignment, quality = 0.309, support = 6.35, residual support = 187.1:
O T QD2 LEU 31 - HB3 LEU 31 100.000% *100.0000% (0.31 10.0 10.00 6.35 187.07) = 100.000% kept
Peak 417 (0.65, 1.29, 40.90 ppm):
4 chemical-shift based assignments, quality = 0.311, support = 3.99, residual support = 106.3:
O T QD1 LEU 31 - HB3 LEU 31 25.000% * 56.6508% (0.31 10.0 10.00 5.98 187.07) = 56.651% kept
T QD1 ILE 48 - HB3 LEU 31 25.000% * 41.1384% (0.32 1.0 10.00 1.43 0.87) = 41.138% kept
T QG1 VAL 4 - HB3 LEU 31 25.000% * 1.1618% (0.11 1.0 10.00 0.12 0.02) = 1.162% kept
QG2 THR 10 - HB3 LEU 31 25.000% * 1.0490% (0.07 1.0 1.00 1.62 0.61) = 1.049% kept
Peak 418 (3.82, 1.29, 40.90 ppm):
6 chemical-shift based assignments, quality = 0.312, support = 5.95, residual support = 186.2:
O T HA LEU 31 - HB3 LEU 31 16.667% * 99.5105% (0.31 10.0 10.00 5.98 187.07) = 99.511% kept
HA1 GLY 64 - HB3 LEU 31 16.667% * 0.3299% (0.12 1.0 1.00 0.17 0.02) = 0.330%
QB SER 113 - HB3 LEU 31 16.667% * 0.0737% (0.23 1.0 1.00 0.02 0.02) = 0.074%
HA2 GLY 108 - HB3 LEU 31 16.667% * 0.0455% (0.14 1.0 1.00 0.02 0.02) = 0.046%
QB SER 103 - HB3 LEU 31 16.667% * 0.0226% (0.07 1.0 1.00 0.02 0.02) = 0.023%
HD2 PRO 17 - HB3 LEU 31 16.667% * 0.0178% (0.06 1.0 1.00 0.02 0.02) = 0.018%
Peak 419 (3.82, 2.06, 40.90 ppm):
6 chemical-shift based assignments, quality = 0.306, support = 5.91, residual support = 176.6:
O T HA LEU 31 - HB2 LEU 31 16.667% * 94.4112% (0.31 10.0 10.00 6.25 187.07) = 94.411% kept
T HA1 GLY 64 - HB2 LEU 31 16.667% * 5.0576% (0.19 1.0 10.00 0.17 0.02) = 5.058% kept
QB SER 103 - HB2 LEU 31 16.667% * 0.3855% (0.13 1.0 1.00 0.19 0.02) = 0.385%
QB SER 113 - HB2 LEU 31 16.667% * 0.0889% (0.30 1.0 1.00 0.02 0.02) = 0.089%
HD2 PRO 17 - HB2 LEU 31 16.667% * 0.0329% (0.11 1.0 1.00 0.02 0.02) = 0.033%
HA2 GLY 108 - HB2 LEU 31 16.667% * 0.0240% (0.08 1.0 1.00 0.02 0.02) = 0.024%
Peak 420 (1.29, 2.06, 40.90 ppm):
12 chemical-shift based assignments, quality = 0.273, support = 5.79, residual support = 171.3:
O HB3 LEU 31 - HB2 LEU 31 8.333% * 77.8882% (0.32 10.0 1.00 6.22 187.07) = 77.888% kept
O T HG LEU 31 - HB2 LEU 31 8.333% * 13.6406% (0.06 10.0 10.00 6.09 187.07) = 13.641% kept
QG2 THR 10 - HB2 LEU 31 8.333% * 3.5624% (0.14 1.0 1.00 2.10 0.61) = 3.562% kept
QG LYS+ 21 - HB2 LEU 31 8.333% * 3.0940% (0.31 1.0 1.00 0.82 2.21) = 3.094% kept
HB3 LYS+ 21 - HB2 LEU 31 8.333% * 1.4674% (0.10 1.0 1.00 1.22 2.21) = 1.467% kept
QG LYS+ 99 - HB2 LEU 31 8.333% * 0.0651% (0.27 1.0 1.00 0.02 0.02) = 0.065%
HG13 ILE 79 - HB2 LEU 31 8.333% * 0.0651% (0.27 1.0 1.00 0.02 0.02) = 0.065%
QB ALA 116 - HB2 LEU 31 8.333% * 0.0595% (0.24 1.0 1.00 0.02 0.02) = 0.060%
QG LYS+ 92 - HB2 LEU 31 8.333% * 0.0566% (0.23 1.0 1.00 0.02 0.02) = 0.057%
HG12 ILE 48 - HB2 LEU 31 8.333% * 0.0535% (0.22 1.0 1.00 0.02 0.87) = 0.054%
HG LEU 50 - HB2 LEU 31 8.333% * 0.0240% (0.10 1.0 1.00 0.02 0.02) = 0.024%
HB3 LYS+ 58 - HB2 LEU 31 8.333% * 0.0235% (0.10 1.0 1.00 0.02 0.02) = 0.024%
Peak 421 (0.65, 2.06, 40.90 ppm):
4 chemical-shift based assignments, quality = 0.308, support = 5.81, residual support = 169.1:
O T QD1 LEU 31 - HB2 LEU 31 25.000% * 90.3722% (0.31 10.0 10.00 6.25 187.07) = 90.372% kept
QD1 ILE 48 - HB2 LEU 31 25.000% * 7.2682% (0.32 1.0 1.00 1.58 0.87) = 7.268% kept
QG2 THR 10 - HB2 LEU 31 25.000% * 2.1743% (0.07 1.0 1.00 2.10 0.61) = 2.174% kept
QG1 VAL 4 - HB2 LEU 31 25.000% * 0.1853% (0.11 1.0 1.00 0.12 0.02) = 0.185%
Peak 422 (0.33, 2.06, 40.90 ppm):
1 chemical-shift based assignment, quality = 0.309, support = 6.71, residual support = 187.1:
O T QD2 LEU 31 - HB2 LEU 31 100.000% *100.0000% (0.31 10.0 10.00 6.71 187.07) = 100.000% kept
Peak 423 (1.26, 1.26, 27.31 ppm):
1 diagonal assignment:
* HG LEU 31 - HG LEU 31 (1.00) kept
Peak 424 (0.66, 1.26, 27.31 ppm):
4 chemical-shift based assignments, quality = 0.996, support = 5.34, residual support = 176.4:
O T QD1 LEU 31 - HG LEU 31 25.000% * 94.2485% (1.00 10.0 10.00 5.59 187.07) = 94.248% kept
QD1 ILE 48 - HG LEU 31 25.000% * 5.7037% (0.98 1.0 1.00 1.23 0.87) = 5.704% kept
QG1 VAL 4 - HG LEU 31 25.000% * 0.0263% (0.28 1.0 1.00 0.02 0.02) = 0.026%
QG2 THR 10 - HG LEU 31 25.000% * 0.0216% (0.23 1.0 1.00 0.02 0.61) = 0.022%
Peak 425 (0.33, 1.26, 27.31 ppm):
1 chemical-shift based assignment, quality = 0.965, support = 6.15, residual support = 187.1:
O T QD2 LEU 31 - HG LEU 31 100.000% *100.0000% (0.96 10.0 10.00 6.15 187.07) = 100.000% kept
Peak 426 (2.06, 1.26, 27.31 ppm):
9 chemical-shift based assignments, quality = 0.919, support = 6.07, residual support = 186.3:
O T HB2 LEU 31 - HG LEU 31 11.111% * 99.5888% (0.92 10.0 10.00 6.09 187.07) = 99.589% kept
HB2 GLN 56 - HG LEU 31 11.111% * 0.1021% (0.95 1.0 1.00 0.02 0.02) = 0.102%
HB VAL 38 - HG LEU 31 11.111% * 0.0996% (0.92 1.0 1.00 0.02 0.02) = 0.100%
HG3 GLN 49 - HG LEU 31 11.111% * 0.0568% (0.53 1.0 1.00 0.02 0.02) = 0.057%
HB VAL 43 - HG LEU 31 11.111% * 0.0525% (0.49 1.0 1.00 0.02 0.02) = 0.053%
QG MET 96 - HG LEU 31 11.111% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.037%
HB VAL 97 - HG LEU 31 11.111% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.030%
QB MET 18 - HG LEU 31 11.111% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.019%
HB VAL 114 - HG LEU 31 11.111% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.015%
Peak 427 (3.82, 1.26, 27.31 ppm):
6 chemical-shift based assignments, quality = 0.981, support = 5.77, residual support = 185.2:
O T HA LEU 31 - HG LEU 31 16.667% * 98.9974% (0.99 10.0 10.00 5.83 187.07) = 98.997% kept
HA1 GLY 64 - HG LEU 31 16.667% * 0.4896% (0.57 1.0 1.00 0.17 0.02) = 0.490%
QB SER 103 - HG LEU 31 16.667% * 0.3649% (0.38 1.0 1.00 0.19 0.02) = 0.365%
QB SER 113 - HG LEU 31 16.667% * 0.0896% (0.90 1.0 1.00 0.02 0.02) = 0.090%
HD2 PRO 17 - HG LEU 31 16.667% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.031%
HA2 GLY 108 - HG LEU 31 16.667% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.028%
Peak 428 (0.66, 0.66, 26.34 ppm):
1 diagonal assignment:
* QD1 LEU 31 - QD1 LEU 31 (1.00) kept
Peak 429 (0.33, 0.66, 26.34 ppm):
1 chemical-shift based assignment, quality = 0.923, support = 6.38, residual support = 187.1:
O T QD2 LEU 31 - QD1 LEU 31 100.000% *100.0000% (0.92 10.0 10.00 6.38 187.07) = 100.000% kept
Peak 430 (1.26, 0.66, 26.34 ppm):
9 chemical-shift based assignments, quality = 0.869, support = 5.48, residual support = 179.9:
O T HG LEU 31 - QD1 LEU 31 11.111% * 83.2650% (1.00 10.0 10.00 5.59 187.07) = 83.265% kept
O T HB3 LEU 31 - QD1 LEU 31 11.111% * 12.8760% (0.15 10.0 10.00 5.98 187.07) = 12.876% kept
QG2 THR 10 - QD1 LEU 31 11.111% * 3.5964% (0.52 1.0 1.00 1.67 0.61) = 3.596% kept
HG LEU 50 - QD1 LEU 31 11.111% * 0.0770% (0.92 1.0 1.00 0.02 0.02) = 0.077%
HB3 LEU 61 - QD1 LEU 31 11.111% * 0.0606% (0.73 1.0 1.00 0.02 0.02) = 0.061%
QB ALA 116 - QD1 LEU 31 11.111% * 0.0406% (0.49 1.0 1.00 0.02 0.02) = 0.041%
QG LYS+ 99 - QD1 LEU 31 11.111% * 0.0343% (0.41 1.0 1.00 0.02 0.02) = 0.034%
HG13 ILE 79 - QD1 LEU 31 11.111% * 0.0343% (0.41 1.0 1.00 0.02 0.02) = 0.034%
HB3 LYS+ 58 - QD1 LEU 31 11.111% * 0.0157% (0.19 1.0 1.00 0.02 0.02) = 0.016%
Peak 431 (2.06, 0.66, 26.34 ppm):
8 chemical-shift based assignments, quality = 0.988, support = 6.23, residual support = 186.4:
O T HB2 LEU 31 - QD1 LEU 31 12.500% * 99.6447% (0.99 10.0 10.00 6.25 187.07) = 99.645% kept
HB VAL 38 - QD1 LEU 31 12.500% * 0.0996% (0.99 1.0 1.00 0.02 0.02) = 0.100%
HB2 GLN 56 - QD1 LEU 31 12.500% * 0.0985% (0.98 1.0 1.00 0.02 0.02) = 0.099%
HB VAL 43 - QD1 LEU 31 12.500% * 0.0805% (0.80 1.0 1.00 0.02 0.02) = 0.081%
HG3 GLN 49 - QD1 LEU 31 12.500% * 0.0251% (0.25 1.0 1.00 0.02 0.02) = 0.025%
HG3 GLN 56 - QD1 LEU 31 12.500% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.022%
HB2 LEU 28 - QD1 LEU 31 12.500% * 0.0155% (0.15 1.0 1.00 0.02 2.93) = 0.016%
QG MET 96 - QD1 LEU 31 12.500% * 0.0136% (0.14 1.0 1.00 0.02 0.02) = 0.014%
Peak 432 (3.82, 0.66, 26.34 ppm):
6 chemical-shift based assignments, quality = 0.961, support = 5.83, residual support = 181.3:
T HA LEU 31 - QD1 LEU 31 16.667% * 96.9044% (0.98 10.00 6.00 187.07) = 96.904% kept
HA1 GLY 64 - QD1 LEU 31 16.667% * 1.8885% (0.61 1.00 0.63 0.02) = 1.889% kept
HD2 PRO 17 - QD1 LEU 31 16.667% * 0.6955% (0.34 1.00 0.41 0.02) = 0.695%
QB SER 103 - QD1 LEU 31 16.667% * 0.3957% (0.41 1.00 0.19 0.02) = 0.396%
QB SER 113 - QD1 LEU 31 16.667% * 0.0913% (0.92 1.00 0.02 0.02) = 0.091%
HA2 GLY 108 - QD1 LEU 31 16.667% * 0.0247% (0.25 1.00 0.02 0.02) = 0.025%
Peak 433 (0.33, 0.33, 23.43 ppm):
1 diagonal assignment:
* QD2 LEU 31 - QD2 LEU 31 (1.00) kept
Peak 434 (0.65, 0.33, 23.43 ppm):
5 chemical-shift based assignments, quality = 0.911, support = 5.89, residual support = 167.8:
O T QD1 LEU 31 - QD2 LEU 31 20.000% * 89.6493% (0.92 10.0 10.00 6.38 187.07) = 89.649% kept
QD1 ILE 48 - QD2 LEU 31 20.000% * 7.9624% (0.99 1.0 1.00 1.65 0.87) = 7.962% kept
QG2 THR 10 - QD2 LEU 31 20.000% * 2.1125% (0.22 1.0 1.00 1.98 0.61) = 2.113% kept
QG1 VAL 4 - QD2 LEU 31 20.000% * 0.2566% (0.45 1.0 1.00 0.12 0.02) = 0.257%
QB ALA 24 - QD2 LEU 31 20.000% * 0.0192% (0.20 1.0 1.00 0.02 0.02) = 0.019%
Peak 435 (1.26, 0.33, 23.43 ppm):
9 chemical-shift based assignments, quality = 0.832, support = 5.99, residual support = 178.7:
O T HG LEU 31 - QD2 LEU 31 11.111% * 78.0064% (0.99 10.0 10.00 6.15 187.07) = 78.006% kept
O T HB3 LEU 31 - QD2 LEU 31 11.111% * 17.5220% (0.22 10.0 10.00 6.35 187.07) = 17.522% kept
QG2 THR 10 - QD2 LEU 31 11.111% * 3.9635% (0.51 1.0 1.00 1.98 0.61) = 3.964% kept
HG LEU 50 - QD2 LEU 31 11.111% * 0.3142% (0.98 1.0 1.00 0.08 0.02) = 0.314%
HB3 LEU 61 - QD2 LEU 31 11.111% * 0.0477% (0.61 1.0 1.00 0.02 0.02) = 0.048%
QB ALA 116 - QD2 LEU 31 11.111% * 0.0477% (0.61 1.0 1.00 0.02 0.02) = 0.048%
QG LYS+ 99 - QD2 LEU 31 11.111% * 0.0414% (0.53 1.0 1.00 0.02 0.02) = 0.041%
HG13 ILE 79 - QD2 LEU 31 11.111% * 0.0414% (0.53 1.0 1.00 0.02 0.02) = 0.041%
HB3 LYS+ 58 - QD2 LEU 31 11.111% * 0.0156% (0.20 1.0 1.00 0.02 0.02) = 0.016%
Peak 436 (2.06, 0.33, 23.43 ppm):
8 chemical-shift based assignments, quality = 0.942, support = 6.68, residual support = 186.3:
O T HB2 LEU 31 - QD2 LEU 31 12.500% * 99.6171% (0.95 10.0 10.00 6.71 187.07) = 99.617% kept
HB2 GLN 56 - QD2 LEU 31 12.500% * 0.1016% (0.97 1.0 1.00 0.02 0.02) = 0.102%
HB VAL 38 - QD2 LEU 31 12.500% * 0.0996% (0.95 1.0 1.00 0.02 0.02) = 0.100%
HB VAL 43 - QD2 LEU 31 12.500% * 0.0554% (0.53 1.0 1.00 0.02 0.02) = 0.055%
HG3 GLN 49 - QD2 LEU 31 12.500% * 0.0513% (0.49 1.0 1.00 0.02 0.02) = 0.051%
QG MET 96 - QD2 LEU 31 12.500% * 0.0325% (0.31 1.0 1.00 0.02 0.02) = 0.033%
HB VAL 97 - QD2 LEU 31 12.500% * 0.0263% (0.25 1.0 1.00 0.02 0.02) = 0.026%
QB MET 18 - QD2 LEU 31 12.500% * 0.0162% (0.15 1.0 1.00 0.02 0.02) = 0.016%
Peak 437 (3.82, 0.33, 23.43 ppm):
6 chemical-shift based assignments, quality = 0.956, support = 6.16, residual support = 180.1:
T HA LEU 31 - QD2 LEU 31 16.667% * 96.2520% (0.98 10.00 6.38 187.07) = 96.252% kept
HA1 GLY 64 - QD2 LEU 31 16.667% * 2.1345% (0.61 1.00 0.72 0.02) = 2.134% kept
HD2 PRO 17 - QD2 LEU 31 16.667% * 0.9889% (0.34 1.00 0.59 0.02) = 0.989%
QB SER 103 - QD2 LEU 31 16.667% * 0.5095% (0.41 1.00 0.25 0.02) = 0.509%
QB SER 113 - QD2 LEU 31 16.667% * 0.0906% (0.92 1.00 0.02 0.02) = 0.091%
HA2 GLY 108 - QD2 LEU 31 16.667% * 0.0245% (0.25 1.00 0.02 0.02) = 0.024%
Peak 438 (4.27, 4.27, 55.46 ppm):
2 diagonal assignments:
* HA LEU 35 - HA LEU 35 (0.68) kept
HA LEU 71 - HA LEU 71 (0.37) kept
Peak 439 (0.60, 4.27, 55.46 ppm):
8 chemical-shift based assignments, quality = 0.544, support = 4.74, residual support = 110.7:
T QD1 LEU 35 - HA LEU 35 12.500% * 66.0652% (0.68 10.00 6.30 164.27) = 66.065% kept
T QG2 THR 10 - HA LEU 35 12.500% * 9.2873% (0.10 10.00 3.07 17.02) = 9.287% kept
T QD1 LEU 35 - HA LEU 71 12.500% * 8.6461% (0.60 10.00 0.30 1.86) = 8.646% kept
T QG2 THR 10 - HA LEU 71 12.500% * 8.2149% (0.08 10.00 2.58 5.44) = 8.215% kept
T QB ALA 24 - HA LEU 71 12.500% * 5.0304% (0.19 10.00 0.56 0.14) = 5.030% kept
QD2 LEU 68 - HA LEU 35 12.500% * 2.6851% (0.59 1.00 0.94 0.34) = 2.685% kept
QD2 LEU 68 - HA LEU 71 12.500% * 0.0507% (0.52 1.00 0.02 4.21) = 0.051%
QB ALA 24 - HA LEU 35 12.500% * 0.0204% (0.21 1.00 0.02 1.91) = 0.020%
Peak 440 (0.73, 4.27, 55.46 ppm):
16 chemical-shift based assignments, quality = 0.409, support = 4.38, residual support = 84.7:
T QD2 LEU 35 - HA LEU 35 6.250% * 48.3670% (0.55 10.00 6.39 164.27) = 48.367% kept
T QG2 THR 10 - HA LEU 35 6.250% * 23.6341% (0.27 10.00 3.07 17.02) = 23.634% kept
T QG2 THR 10 - HA LEU 71 6.250% * 20.9050% (0.24 10.00 2.58 5.44) = 20.905% kept
T QD2 LEU 35 - HA LEU 71 6.250% * 6.8158% (0.48 10.00 0.32 1.86) = 6.816% kept
QG2 ILE 48 - HA LEU 35 6.250% * 0.0439% (0.50 1.00 0.02 0.78) = 0.044%
QG2 ILE 48 - HA LEU 71 6.250% * 0.0388% (0.44 1.00 0.02 0.47) = 0.039%
QD1 LEU 57 - HA LEU 35 6.250% * 0.0227% (0.26 1.00 0.02 0.14) = 0.023%
QD1 ILE 79 - HA LEU 35 6.250% * 0.0227% (0.26 1.00 0.02 0.02) = 0.023%
QG2 VAL 4 - HA LEU 35 6.250% * 0.0227% (0.26 1.00 0.02 0.02) = 0.023%
QG2 VAL 73 - HA LEU 35 6.250% * 0.0206% (0.23 1.00 0.02 0.58) = 0.021%
QD1 ILE 79 - HA LEU 71 6.250% * 0.0201% (0.23 1.00 0.02 0.27) = 0.020%
QG2 VAL 4 - HA LEU 71 6.250% * 0.0201% (0.23 1.00 0.02 0.36) = 0.020%
QD1 LEU 57 - HA LEU 71 6.250% * 0.0201% (0.23 1.00 0.02 0.17) = 0.020%
QG2 VAL 73 - HA LEU 71 6.250% * 0.0182% (0.21 1.00 0.02 2.53) = 0.018%
QD1 LEU 61 - HA LEU 35 6.250% * 0.0151% (0.17 1.00 0.02 0.02) = 0.015%
QD1 LEU 61 - HA LEU 71 6.250% * 0.0133% (0.15 1.00 0.02 1.15) = 0.013%
Peak 441 (1.35, 1.35, 42.52 ppm):
1 diagonal assignment:
* HB3 LEU 35 - HB3 LEU 35 (0.58) kept
Peak 442 (1.82, 1.82, 42.52 ppm):
1 diagonal assignment:
* HB2 LEU 35 - HB2 LEU 35 (1.00) kept
Peak 443 (0.73, 1.35, 42.52 ppm):
8 chemical-shift based assignments, quality = 0.608, support = 5.71, residual support = 120.4:
O T QD2 LEU 35 - HB3 LEU 35 12.500% * 70.2394% (0.73 10.0 10.00 6.80 164.27) = 70.239% kept
T QG2 THR 10 - HB3 LEU 35 12.500% * 29.6048% (0.31 1.0 10.00 3.17 17.02) = 29.605% kept
QG2 ILE 48 - HB3 LEU 35 12.500% * 0.0672% (0.70 1.0 1.00 0.02 0.78) = 0.067%
QD1 LEU 61 - HB3 LEU 35 12.500% * 0.0326% (0.34 1.0 1.00 0.02 0.02) = 0.033%
QD1 ILE 79 - HB3 LEU 35 12.500% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014%
QG2 VAL 4 - HB3 LEU 35 12.500% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.014%
QD1 LEU 57 - HB3 LEU 35 12.500% * 0.0144% (0.15 1.0 1.00 0.02 0.14) = 0.014%
QG2 VAL 73 - HB3 LEU 35 12.500% * 0.0127% (0.13 1.0 1.00 0.02 0.58) = 0.013%
Peak 444 (0.60, 1.35, 42.52 ppm):
5 chemical-shift based assignments, quality = 0.671, support = 6.2, residual support = 141.3:
O T QD1 LEU 35 - HB3 LEU 35 20.000% * 84.7170% (0.75 10.0 10.00 6.83 164.27) = 84.717% kept
T QG2 THR 10 - HB3 LEU 35 20.000% * 12.2445% (0.11 1.0 10.00 3.17 17.02) = 12.244% kept
QD2 LEU 68 - HB3 LEU 35 20.000% * 2.9932% (0.61 1.0 1.00 0.87 0.34) = 2.993% kept
QB ALA 24 - HB3 LEU 35 20.000% * 0.0321% (0.29 1.0 1.00 0.02 1.91) = 0.032%
QG1 VAL 4 - HB3 LEU 35 20.000% * 0.0132% (0.12 1.0 1.00 0.02 0.02) = 0.013%
Peak 445 (1.82, 1.35, 42.52 ppm):
8 chemical-shift based assignments, quality = 0.713, support = 5.2, residual support = 126.0:
O T HB2 LEU 35 - HB3 LEU 35 12.500% * 35.4744% (0.76 10.0 10.00 6.55 164.27) = 35.474% kept
O T HG LEU 35 - HB3 LEU 35 12.500% * 35.4744% (0.76 10.0 10.00 6.09 164.27) = 35.474% kept
T HG2 LYS+ 32 - HB3 LEU 35 12.500% * 28.4689% (0.61 1.0 10.00 2.50 33.14) = 28.469% kept
HB3 MET 46 - HB3 LEU 35 12.500% * 0.5400% (0.70 1.0 1.00 0.33 0.02) = 0.540%
HB2 LEU 50 - HB3 LEU 35 12.500% * 0.0244% (0.52 1.0 1.00 0.02 0.02) = 0.024%
QB LYS+ 32 - HB3 LEU 35 12.500% * 0.0062% (0.13 1.0 1.00 0.02 33.14) = 0.006%
HB VAL 82 - HB3 LEU 35 12.500% * 0.0062% (0.13 1.0 1.00 0.02 0.02) = 0.006%
HG3 PRO 17 - HB3 LEU 35 12.500% * 0.0055% (0.12 1.0 1.00 0.02 9.24) = 0.005%
Peak 446 (1.35, 1.82, 42.52 ppm):
12 chemical-shift based assignments, quality = 0.694, support = 5.88, residual support = 138.6:
O HB3 LEU 35 - HB2 LEU 35 8.333% * 83.5568% (0.72 10.0 6.55 164.27) = 83.557% kept
QG2 THR 10 - HB2 LEU 35 8.333% * 7.6672% (0.29 1.0 4.64 17.02) = 7.667% kept
HB3 LEU 28 - HB2 LEU 35 8.333% * 5.1219% (0.99 1.0 0.90 0.64) = 5.122% kept
HG3 ARG+ 47 - HB2 LEU 35 8.333% * 1.9354% (0.89 1.0 0.38 0.02) = 1.935% kept
HB3 LYS+ 58 - HB2 LEU 35 8.333% * 0.6999% (0.63 1.0 0.19 0.02) = 0.700%
HB2 LYS+ 20 - HB2 LEU 35 8.333% * 0.6456% (0.99 1.0 0.11 1.31) = 0.646%
QG LYS+ 109 - HB2 LEU 35 8.333% * 0.1032% (0.89 1.0 0.02 0.02) = 0.103%
QG LYS+ 120 - HB2 LEU 35 8.333% * 0.0836% (0.72 1.0 0.02 0.02) = 0.084%
HB3 LEU 7 - HB2 LEU 35 8.333% * 0.0790% (0.68 1.0 0.02 0.02) = 0.079%
HG3 LYS+ 58 - HB2 LEU 35 8.333% * 0.0432% (0.37 1.0 0.02 0.02) = 0.043%
HG2 LYS+ 20 - HB2 LEU 35 8.333% * 0.0355% (0.31 1.0 0.02 1.31) = 0.036%
HG LEU 28 - HB2 LEU 35 8.333% * 0.0287% (0.25 1.0 0.02 0.64) = 0.029%
Peak 447 (0.73, 1.82, 42.52 ppm):
8 chemical-shift based assignments, quality = 0.799, support = 5.8, residual support = 117.9:
O T QD2 LEU 35 - HB2 LEU 35 12.500% * 68.7479% (0.96 10.0 10.00 6.45 164.27) = 68.748% kept
T QG2 THR 10 - HB2 LEU 35 12.500% * 28.9762% (0.41 1.0 10.00 4.64 17.02) = 28.976% kept
QG2 ILE 48 - HB2 LEU 35 12.500% * 2.1892% (0.92 1.0 1.00 0.67 0.78) = 2.189% kept
QD1 LEU 61 - HB2 LEU 35 12.500% * 0.0319% (0.45 1.0 1.00 0.02 0.02) = 0.032%
QD1 ILE 79 - HB2 LEU 35 12.500% * 0.0141% (0.20 1.0 1.00 0.02 0.02) = 0.014%
QG2 VAL 4 - HB2 LEU 35 12.500% * 0.0141% (0.20 1.0 1.00 0.02 0.02) = 0.014%
QD1 LEU 57 - HB2 LEU 35 12.500% * 0.0141% (0.20 1.0 1.00 0.02 0.14) = 0.014%
QG2 VAL 73 - HB2 LEU 35 12.500% * 0.0125% (0.17 1.0 1.00 0.02 0.58) = 0.012%
Peak 448 (0.60, 1.82, 42.52 ppm):
5 chemical-shift based assignments, quality = 0.87, support = 5.99, residual support = 139.8:
O T QD1 LEU 35 - HB2 LEU 35 20.000% * 83.8007% (0.99 10.0 10.00 6.43 164.27) = 83.801% kept
T QG2 THR 10 - HB2 LEU 35 20.000% * 12.1120% (0.14 1.0 10.00 4.64 17.02) = 12.112% kept
QD2 LEU 68 - HB2 LEU 35 20.000% * 2.3350% (0.80 1.0 1.00 0.69 0.34) = 2.335% kept
QB ALA 24 - HB2 LEU 35 20.000% * 1.7392% (0.37 1.0 1.00 1.10 1.91) = 1.739% kept
QG1 VAL 4 - HB2 LEU 35 20.000% * 0.0130% (0.15 1.0 1.00 0.02 0.02) = 0.013%
Peak 449 (4.27, 1.35, 42.52 ppm):
8 chemical-shift based assignments, quality = 0.655, support = 4.67, residual support = 107.2:
O T HA LEU 35 - HB3 LEU 35 12.500% * 64.8341% (0.76 10.0 10.00 6.25 164.27) = 64.834% kept
T HA LEU 71 - HB3 LEU 35 12.500% * 34.9788% (0.46 1.0 10.00 1.78 1.86) = 34.979% kept
HB THR 62 - HB3 LEU 35 12.500% * 0.0626% (0.73 1.0 1.00 0.02 0.02) = 0.063%
HA THR 111 - HB3 LEU 35 12.500% * 0.0445% (0.52 1.0 1.00 0.02 0.02) = 0.045%
HA LYS+ 109 - HB3 LEU 35 12.500% * 0.0316% (0.37 1.0 1.00 0.02 0.02) = 0.032%
HA GLU- 94 - HB3 LEU 35 12.500% * 0.0162% (0.19 1.0 1.00 0.02 0.02) = 0.016%
HA MET 26 - HB3 LEU 35 12.500% * 0.0162% (0.19 1.0 1.00 0.02 0.62) = 0.016%
HB2 SER 27 - HB3 LEU 35 12.500% * 0.0162% (0.19 1.0 1.00 0.02 0.91) = 0.016%
Peak 450 (4.27, 1.82, 42.52 ppm):
8 chemical-shift based assignments, quality = 0.929, support = 5.2, residual support = 134.2:
O T HA LEU 35 - HB2 LEU 35 12.500% * 81.5043% (1.00 10.0 10.00 6.24 164.27) = 81.504% kept
T HA LEU 71 - HB2 LEU 35 12.500% * 16.5756% (0.60 1.0 10.00 0.67 1.86) = 16.576% kept
HB THR 62 - HB2 LEU 35 12.500% * 1.7635% (0.96 1.0 1.00 0.45 0.02) = 1.763% kept
HA THR 111 - HB2 LEU 35 12.500% * 0.0560% (0.68 1.0 1.00 0.02 0.02) = 0.056%
HA LYS+ 109 - HB2 LEU 35 12.500% * 0.0397% (0.48 1.0 1.00 0.02 0.02) = 0.040%
HA GLU- 94 - HB2 LEU 35 12.500% * 0.0203% (0.25 1.0 1.00 0.02 0.02) = 0.020%
HA MET 26 - HB2 LEU 35 12.500% * 0.0203% (0.25 1.0 1.00 0.02 0.62) = 0.020%
HB2 SER 27 - HB2 LEU 35 12.500% * 0.0203% (0.25 1.0 1.00 0.02 0.91) = 0.020%
Peak 454 (1.82, 1.82, 26.34 ppm):
2 diagonal assignments:
* HG LEU 35 - HG LEU 35 (0.82) kept
HG2 LYS+ 32 - HG2 LYS+ 32 (0.10) kept
Peak 455 (0.73, 1.82, 26.34 ppm):
16 chemical-shift based assignments, quality = 0.506, support = 4.79, residual support = 102.1:
O T QD2 LEU 35 - HG LEU 35 6.250% * 57.3477% (0.69 10.0 10.00 5.87 164.27) = 57.348% kept
T QG2 THR 10 - HG LEU 35 6.250% * 27.0398% (0.32 1.0 10.00 4.17 17.02) = 27.040% kept
T QD2 LEU 35 - HG2 LYS+ 32 6.250% * 9.1285% (0.11 1.0 10.00 1.97 33.14) = 9.129% kept
T QG2 THR 10 - HG2 LYS+ 32 6.250% * 4.3723% (0.05 1.0 10.00 2.49 5.10) = 4.372% kept
QG2 ILE 48 - HG LEU 35 6.250% * 1.8904% (0.63 1.0 1.00 0.72 0.78) = 1.890% kept
QD1 ILE 79 - HG LEU 35 6.250% * 0.1079% (0.28 1.0 1.00 0.09 0.02) = 0.108%
QD1 LEU 57 - HG LEU 35 6.250% * 0.0234% (0.28 1.0 1.00 0.02 0.14) = 0.023%
QG2 VAL 4 - HG LEU 35 6.250% * 0.0234% (0.28 1.0 1.00 0.02 0.02) = 0.023%
QG2 VAL 73 - HG LEU 35 6.250% * 0.0212% (0.25 1.0 1.00 0.02 0.58) = 0.021%
QD1 LEU 61 - HG LEU 35 6.250% * 0.0191% (0.23 1.0 1.00 0.02 0.02) = 0.019%
QG2 ILE 48 - HG2 LYS+ 32 6.250% * 0.0085% (0.10 1.0 1.00 0.02 8.70) = 0.008%
QD1 LEU 57 - HG2 LYS+ 32 6.250% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.004%
QD1 ILE 79 - HG2 LYS+ 32 6.250% * 0.0038% (0.05 1.0 1.00 0.02 0.12) = 0.004%
QG2 VAL 4 - HG2 LYS+ 32 6.250% * 0.0038% (0.05 1.0 1.00 0.02 0.57) = 0.004%
QG2 VAL 73 - HG2 LYS+ 32 6.250% * 0.0034% (0.04 1.0 1.00 0.02 0.02) = 0.003%
QD1 LEU 61 - HG2 LYS+ 32 6.250% * 0.0031% (0.04 1.0 1.00 0.02 0.02) = 0.003%
Peak 456 (0.60, 1.82, 26.34 ppm):
8 chemical-shift based assignments, quality = 0.65, support = 5.43, residual support = 128.3:
O T QD1 LEU 35 - HG LEU 35 12.500% * 74.5545% (0.82 10.0 10.00 6.07 164.27) = 74.555% kept
T QD1 LEU 35 - HG2 LYS+ 32 12.500% * 12.0553% (0.13 1.0 10.00 3.51 33.14) = 12.055% kept
T QG2 THR 10 - HG LEU 35 12.500% * 10.4807% (0.12 1.0 10.00 4.17 17.02) = 10.481% kept
T QG2 THR 10 - HG2 LYS+ 32 12.500% * 1.6947% (0.02 1.0 10.00 2.49 5.10) = 1.695% kept
QD2 LEU 68 - HG LEU 35 12.500% * 1.1776% (0.71 1.0 1.00 0.36 0.34) = 1.178% kept
QB ALA 24 - HG LEU 35 12.500% * 0.0230% (0.25 1.0 1.00 0.02 1.91) = 0.023%
QD2 LEU 68 - HG2 LYS+ 32 12.500% * 0.0105% (0.12 1.0 1.00 0.02 0.02) = 0.010%
QB ALA 24 - HG2 LYS+ 32 12.500% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004%
Peak 457 (1.34, 1.82, 26.34 ppm):
22 chemical-shift based assignments, quality = 0.737, support = 5.48, residual support = 140.7:
O HB3 LEU 35 - HG LEU 35 4.545% * 85.0199% (0.78 10.0 6.09 164.27) = 85.020% kept
QG2 THR 10 - HG LEU 35 4.545% * 5.6688% (0.25 1.0 4.17 17.02) = 5.669% kept
HB3 LEU 28 - HG LEU 35 4.545% * 3.9363% (0.78 1.0 0.93 0.64) = 3.936% kept
HB2 LYS+ 20 - HG LEU 35 4.545% * 3.1546% (0.78 1.0 0.74 1.31) = 3.155% kept
HG3 ARG+ 47 - HG LEU 35 4.545% * 1.2262% (0.53 1.0 0.42 0.02) = 1.226% kept
QG2 THR 10 - HG2 LYS+ 32 4.545% * 0.5461% (0.04 1.0 2.49 5.10) = 0.546%
QG LYS+ 120 - HG LEU 35 4.545% * 0.0850% (0.78 1.0 0.02 0.02) = 0.085%
QG LYS+ 109 - HG LEU 35 4.545% * 0.0581% (0.53 1.0 0.02 0.02) = 0.058%
HG3 LYS+ 58 - HG LEU 35 4.545% * 0.0581% (0.53 1.0 0.02 0.02) = 0.058%
HB3 LYS+ 58 - HG LEU 35 4.545% * 0.0529% (0.48 1.0 0.02 0.02) = 0.053%
HG2 LYS+ 20 - HG LEU 35 4.545% * 0.0509% (0.47 1.0 0.02 1.31) = 0.051%
HB3 LEU 7 - HG LEU 35 4.545% * 0.0369% (0.34 1.0 0.02 0.02) = 0.037%
HB2 LYS+ 20 - HG2 LYS+ 32 4.545% * 0.0137% (0.13 1.0 0.02 8.63) = 0.014%
HB3 LEU 28 - HG2 LYS+ 32 4.545% * 0.0137% (0.13 1.0 0.02 3.12) = 0.014%
QG LYS+ 120 - HG2 LYS+ 32 4.545% * 0.0137% (0.13 1.0 0.02 0.02) = 0.014%
HB3 LEU 35 - HG2 LYS+ 32 4.545% * 0.0137% (0.13 1.0 0.02 33.14) = 0.014%
QG LYS+ 109 - HG2 LYS+ 32 4.545% * 0.0094% (0.09 1.0 0.02 0.02) = 0.009%
HG3 ARG+ 47 - HG2 LYS+ 32 4.545% * 0.0094% (0.09 1.0 0.02 0.02) = 0.009%
HG3 LYS+ 58 - HG2 LYS+ 32 4.545% * 0.0094% (0.09 1.0 0.02 0.02) = 0.009%
HB3 LYS+ 58 - HG2 LYS+ 32 4.545% * 0.0086% (0.08 1.0 0.02 0.02) = 0.009%
HG2 LYS+ 20 - HG2 LYS+ 32 4.545% * 0.0082% (0.08 1.0 0.02 8.63) = 0.008%
HB3 LEU 7 - HG2 LYS+ 32 4.545% * 0.0060% (0.05 1.0 0.02 0.33) = 0.006%
Peak 458 (4.27, 1.82, 26.34 ppm):
16 chemical-shift based assignments, quality = 0.758, support = 4.53, residual support = 128.3:
O T HA LEU 35 - HG LEU 35 6.250% * 77.8570% (0.79 10.0 10.00 5.63 164.27) = 77.857% kept
T HA LEU 71 - HG LEU 35 6.250% * 19.9374% (0.63 1.0 10.00 0.65 1.86) = 19.937% kept
HB THR 62 - HG LEU 35 6.250% * 2.0057% (0.71 1.0 1.00 0.57 0.02) = 2.006% kept
HA THR 111 - HG LEU 35 6.250% * 0.0424% (0.43 1.0 1.00 0.02 0.02) = 0.042%
HA MET 26 - HG LEU 35 6.250% * 0.0303% (0.31 1.0 1.00 0.02 0.62) = 0.030%
HA GLU- 94 - HG LEU 35 6.250% * 0.0303% (0.31 1.0 1.00 0.02 0.02) = 0.030%
HA LYS+ 109 - HG LEU 35 6.250% * 0.0275% (0.28 1.0 1.00 0.02 0.02) = 0.028%
HA LEU 35 - HG2 LYS+ 32 6.250% * 0.0126% (0.13 1.0 1.00 0.02 33.14) = 0.013%
HB2 SER 27 - HG LEU 35 6.250% * 0.0124% (0.13 1.0 1.00 0.02 0.91) = 0.012%
HB THR 62 - HG2 LYS+ 32 6.250% * 0.0113% (0.12 1.0 1.00 0.02 0.02) = 0.011%
HA LEU 71 - HG2 LYS+ 32 6.250% * 0.0100% (0.10 1.0 1.00 0.02 0.12) = 0.010%
HA THR 111 - HG2 LYS+ 32 6.250% * 0.0069% (0.07 1.0 1.00 0.02 0.02) = 0.007%
HA MET 26 - HG2 LYS+ 32 6.250% * 0.0049% (0.05 1.0 1.00 0.02 1.65) = 0.005%
HA GLU- 94 - HG2 LYS+ 32 6.250% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005%
HA LYS+ 109 - HG2 LYS+ 32 6.250% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.004%
HB2 SER 27 - HG2 LYS+ 32 6.250% * 0.0020% (0.02 1.0 1.00 0.02 0.47) = 0.002%
Peak 459 (0.60, 0.60, 26.01 ppm):
1 diagonal assignment:
* QD1 LEU 35 - QD1 LEU 35 (1.00) kept
Peak 460 (0.73, 0.60, 26.01 ppm):
8 chemical-shift based assignments, quality = 0.686, support = 5.74, residual support = 115.1:
O T QD2 LEU 35 - QD1 LEU 35 12.500% * 66.7752% (0.84 10.0 10.00 6.77 164.27) = 66.775% kept
T QG2 THR 10 - QD1 LEU 35 12.500% * 31.4849% (0.39 1.0 10.00 3.85 17.02) = 31.485% kept
QD1 LEU 57 - QD1 LEU 35 12.500% * 1.1011% (0.34 1.0 1.00 0.81 0.14) = 1.101% kept
QG2 VAL 4 - QD1 LEU 35 12.500% * 0.4051% (0.34 1.0 1.00 0.30 0.02) = 0.405%
QD1 ILE 79 - QD1 LEU 35 12.500% * 0.1257% (0.34 1.0 1.00 0.09 0.02) = 0.126%
QG2 ILE 48 - QD1 LEU 35 12.500% * 0.0611% (0.76 1.0 1.00 0.02 0.78) = 0.061%
QG2 VAL 73 - QD1 LEU 35 12.500% * 0.0247% (0.31 1.0 1.00 0.02 0.58) = 0.025%
QD1 LEU 61 - QD1 LEU 35 12.500% * 0.0222% (0.28 1.0 1.00 0.02 0.02) = 0.022%
Peak 461 (1.82, 0.60, 26.01 ppm):
5 chemical-shift based assignments, quality = 0.897, support = 5.57, residual support = 131.7:
O T HG LEU 35 - QD1 LEU 35 20.000% * 37.5725% (0.98 10.0 10.00 6.07 164.27) = 37.572% kept
O T HB2 LEU 35 - QD1 LEU 35 20.000% * 37.5725% (0.98 10.0 10.00 6.43 164.27) = 37.572% kept
T HG2 LYS+ 32 - QD1 LEU 35 20.000% * 24.7969% (0.65 1.0 10.00 3.51 33.14) = 24.797% kept
HB3 MET 46 - QD1 LEU 35 20.000% * 0.0380% (0.99 1.0 1.00 0.02 0.02) = 0.038%
HB2 LEU 50 - QD1 LEU 35 20.000% * 0.0202% (0.53 1.0 1.00 0.02 0.02) = 0.020%
Peak 462 (1.34, 0.60, 26.01 ppm):
11 chemical-shift based assignments, quality = 0.876, support = 6.42, residual support = 149.8:
O HB3 LEU 35 - QD1 LEU 35 9.091% * 90.5775% (0.92 10.0 6.83 164.27) = 90.577% kept
QG2 THR 10 - QD1 LEU 35 9.091% * 5.6751% (0.30 1.0 3.85 17.02) = 5.675% kept
HB2 LYS+ 20 - QD1 LEU 35 9.091% * 2.3192% (0.97 1.0 0.49 1.31) = 2.319% kept
HB3 LYS+ 58 - QD1 LEU 35 9.091% * 0.6677% (0.59 1.0 0.23 0.02) = 0.668%
HB3 LEU 28 - QD1 LEU 35 9.091% * 0.3801% (0.97 1.0 0.08 0.64) = 0.380%
QG LYS+ 120 - QD1 LEU 35 9.091% * 0.0906% (0.92 1.0 0.02 0.02) = 0.091%
QG LYS+ 109 - QD1 LEU 35 9.091% * 0.0674% (0.69 1.0 0.02 0.02) = 0.067%
HG3 ARG+ 47 - QD1 LEU 35 9.091% * 0.0674% (0.69 1.0 0.02 0.02) = 0.067%
HG3 LYS+ 58 - QD1 LEU 35 9.091% * 0.0595% (0.61 1.0 0.02 0.02) = 0.060%
HG2 LYS+ 20 - QD1 LEU 35 9.091% * 0.0516% (0.53 1.0 0.02 1.31) = 0.052%
HB3 LEU 7 - QD1 LEU 35 9.091% * 0.0440% (0.45 1.0 0.02 0.02) = 0.044%
Peak 463 (4.27, 0.60, 26.01 ppm):
8 chemical-shift based assignments, quality = 0.956, support = 5.7, residual support = 148.1:
T HA LEU 35 - QD1 LEU 35 12.500% * 90.0486% (0.99 10.00 6.30 164.27) = 90.049% kept
T HA LEU 71 - QD1 LEU 35 12.500% * 9.2336% (0.69 10.00 0.30 1.86) = 9.234% kept
HA MET 26 - QD1 LEU 35 12.500% * 0.4955% (0.31 1.00 0.35 0.62) = 0.495%
HB THR 62 - QD1 LEU 35 12.500% * 0.0839% (0.92 1.00 0.02 0.02) = 0.084%
HA THR 111 - QD1 LEU 35 12.500% * 0.0551% (0.61 1.00 0.02 0.02) = 0.055%
HA LYS+ 109 - QD1 LEU 35 12.500% * 0.0374% (0.41 1.00 0.02 0.02) = 0.037%
HA GLU- 94 - QD1 LEU 35 12.500% * 0.0280% (0.31 1.00 0.02 0.02) = 0.028%
HB2 SER 27 - QD1 LEU 35 12.500% * 0.0180% (0.20 1.00 0.02 0.91) = 0.018%
Peak 464 (0.74, 0.74, 22.78 ppm):
2 diagonal assignments:
* QD2 LEU 35 - QD2 LEU 35 (1.00) kept
QG2 THR 10 - QG2 THR 10 (0.03) kept
Peak 465 (0.60, 0.74, 22.78 ppm):
1 diagonal assignment:
QG2 THR 10 - QG2 THR 10 (0.01) kept
Peak 466 (1.35, 0.74, 22.78 ppm):
1 diagonal assignment:
QG2 THR 10 - QG2 THR 10 (0.02) kept
Peak 467 (1.82, 0.74, 22.78 ppm):
10 chemical-shift based assignments, quality = 0.8, support = 5.08, residual support = 118.5:
O T HG LEU 35 - QD2 LEU 35 10.000% * 33.2836% (0.98 10.0 10.00 5.87 164.27) = 33.284% kept
O T HB2 LEU 35 - QD2 LEU 35 10.000% * 33.2836% (0.98 10.0 10.00 6.45 164.27) = 33.284% kept
T HG2 LYS+ 32 - QD2 LEU 35 10.000% * 21.6241% (0.65 1.0 10.00 1.97 33.14) = 21.624% kept
T HB3 MET 46 - QG2 THR 10 10.000% * 2.7292% (0.08 1.0 10.00 8.00 30.96) = 2.729% kept
T HG LEU 35 - QG2 THR 10 10.000% * 2.6991% (0.08 1.0 10.00 4.17 17.02) = 2.699% kept
T HB2 LEU 35 - QG2 THR 10 10.000% * 2.6991% (0.08 1.0 10.00 4.64 17.02) = 2.699% kept
T HG2 LYS+ 32 - QG2 THR 10 10.000% * 1.7813% (0.05 1.0 10.00 2.49 5.10) = 1.781% kept
T HB2 LEU 50 - QG2 THR 10 10.000% * 1.4487% (0.04 1.0 10.00 3.63 7.54) = 1.449% kept
HB2 LEU 50 - QD2 LEU 35 10.000% * 0.4175% (0.53 1.0 1.00 0.47 0.02) = 0.418%
HB3 MET 46 - QD2 LEU 35 10.000% * 0.0337% (0.99 1.0 1.00 0.02 0.02) = 0.034%
Peak 468 (4.26, 0.74, 22.78 ppm):
16 chemical-shift based assignments, quality = 0.738, support = 5.02, residual support = 117.3:
T HA LEU 35 - QD2 LEU 35 6.250% * 70.4309% (0.90 10.00 6.39 164.27) = 70.431% kept
T HA LEU 71 - QD2 LEU 35 6.250% * 10.8529% (0.87 10.00 0.32 1.86) = 10.853% kept
T HA LEU 35 - QG2 THR 10 6.250% * 5.7115% (0.07 10.00 3.07 17.02) = 5.711% kept
T HA LEU 71 - QG2 THR 10 6.250% * 5.5242% (0.07 10.00 2.58 5.44) = 5.524% kept
T HB THR 62 - QG2 THR 10 6.250% * 4.1333% (0.06 10.00 1.70 0.95) = 4.133% kept
T HA MET 26 - QG2 THR 10 6.250% * 3.0999% (0.04 10.00 3.08 3.40) = 3.100% kept
HB THR 62 - QD2 LEU 35 6.250% * 0.0600% (0.76 1.00 0.02 0.02) = 0.060%
HA GLU- 94 - QD2 LEU 35 6.250% * 0.0382% (0.49 1.00 0.02 0.02) = 0.038%
HA MET 26 - QD2 LEU 35 6.250% * 0.0382% (0.49 1.00 0.02 0.62) = 0.038%
HA THR 111 - QD2 LEU 35 6.250% * 0.0323% (0.41 1.00 0.02 0.02) = 0.032%
T HA THR 111 - QG2 THR 10 6.250% * 0.0262% (0.03 10.00 0.02 0.02) = 0.026%
HA LYS+ 109 - QD2 LEU 35 6.250% * 0.0196% (0.25 1.00 0.02 0.02) = 0.020%
HA GLU- 101 - QD2 LEU 35 6.250% * 0.0155% (0.20 1.00 0.02 0.02) = 0.016%
T HA GLU- 101 - QG2 THR 10 6.250% * 0.0126% (0.02 10.00 0.02 0.02) = 0.013%
HA GLU- 94 - QG2 THR 10 6.250% * 0.0031% (0.04 1.00 0.02 0.02) = 0.003%
HA LYS+ 109 - QG2 THR 10 6.250% * 0.0016% (0.02 1.00 0.02 0.02) = 0.002%
Peak 469 (4.17, 4.17, 57.08 ppm):
3 diagonal assignments:
HA GLU- 89 - HA GLU- 89 (0.93) kept
* HA LEU 37 - HA LEU 37 (0.81) kept
HA GLU- 98 - HA GLU- 98 (0.74) kept
Peak 471 (0.86, 4.17, 57.08 ppm):
39 chemical-shift based assignments, quality = 0.81, support = 3.51, residual support = 91.5:
T QD2 LEU 37 - HA LEU 37 2.564% * 58.5954% (0.83 10.00 5.42 154.87) = 58.595% kept
T QD2 LEU 37 - HA GLU- 89 2.564% * 20.6355% (0.96 10.00 0.61 1.03) = 20.636% kept
T QD2 LEU 37 - HA GLU- 98 2.564% * 6.9239% (0.74 10.00 0.27 0.38) = 6.924% kept
QG2 THR 10 - HA LEU 37 2.564% * 5.7674% (0.63 1.00 2.61 3.26) = 5.767% kept
QG2 VAL 39 - HA LEU 37 2.564% * 2.3052% (0.54 1.00 1.21 11.54) = 2.305% kept
QD1 LEU 68 - HA GLU- 89 2.564% * 1.7291% (0.95 1.00 0.52 3.18) = 1.729% kept
QG2 THR 10 - HA GLU- 89 2.564% * 1.0815% (0.73 1.00 0.42 0.02) = 1.081% kept
T QG1 VAL 84 - HA GLU- 89 2.564% * 0.4931% (0.70 10.00 0.02 0.02) = 0.493%
T QG1 VAL 84 - HA LEU 37 2.564% * 0.4264% (0.61 10.00 0.02 0.02) = 0.426%
T QG1 VAL 84 - HA GLU- 98 2.564% * 0.3778% (0.54 10.00 0.02 0.02) = 0.378%
T QG2 VAL 84 - HA GLU- 89 2.564% * 0.2792% (0.40 10.00 0.02 0.02) = 0.279%
T QG2 VAL 84 - HA LEU 37 2.564% * 0.2414% (0.34 10.00 0.02 0.02) = 0.241%
T QG2 VAL 84 - HA GLU- 98 2.564% * 0.2139% (0.30 10.00 0.02 0.02) = 0.214%
QD1 LEU 50 - HA GLU- 89 2.564% * 0.0609% (0.87 1.00 0.02 0.02) = 0.061%
QD1 LEU 68 - HA LEU 37 2.564% * 0.0576% (0.82 1.00 0.02 0.55) = 0.058%
QD1 ILE 9 - HA GLU- 89 2.564% * 0.0544% (0.77 1.00 0.02 0.02) = 0.054%
QD1 LEU 50 - HA LEU 37 2.564% * 0.0527% (0.75 1.00 0.02 0.02) = 0.053%
QD1 LEU 68 - HA GLU- 98 2.564% * 0.0510% (0.72 1.00 0.02 0.02) = 0.051%
QD1 ILE 9 - HA LEU 37 2.564% * 0.0470% (0.67 1.00 0.02 0.02) = 0.047%
QD1 LEU 50 - HA GLU- 98 2.564% * 0.0467% (0.66 1.00 0.02 0.02) = 0.047%
QD1 LEU 7 - HA GLU- 89 2.564% * 0.0466% (0.66 1.00 0.02 0.02) = 0.047%
QG2 ILE 9 - HA GLU- 89 2.564% * 0.0466% (0.66 1.00 0.02 0.02) = 0.047%
QG2 VAL 39 - HA GLU- 89 2.564% * 0.0439% (0.62 1.00 0.02 0.02) = 0.044%
QD1 ILE 9 - HA GLU- 98 2.564% * 0.0417% (0.59 1.00 0.02 0.02) = 0.042%
QG2 ILE 9 - HA LEU 37 2.564% * 0.0403% (0.57 1.00 0.02 0.02) = 0.040%
QD1 LEU 7 - HA LEU 37 2.564% * 0.0403% (0.57 1.00 0.02 0.02) = 0.040%
QG2 THR 10 - HA GLU- 98 2.564% * 0.0391% (0.56 1.00 0.02 0.02) = 0.039%
QG2 ILE 9 - HA GLU- 98 2.564% * 0.0357% (0.51 1.00 0.02 0.02) = 0.036%
QD1 LEU 7 - HA GLU- 98 2.564% * 0.0357% (0.51 1.00 0.02 0.02) = 0.036%
QG2 VAL 39 - HA GLU- 98 2.564% * 0.0337% (0.48 1.00 0.02 0.02) = 0.034%
QG2 ILE 79 - HA GLU- 89 2.564% * 0.0255% (0.36 1.00 0.02 0.02) = 0.025%
QG2 ILE 79 - HA LEU 37 2.564% * 0.0220% (0.31 1.00 0.02 0.02) = 0.022%
QG2 ILE 79 - HA GLU- 98 2.564% * 0.0195% (0.28 1.00 0.02 0.02) = 0.020%
QG1 VAL 114 - HA GLU- 89 2.564% * 0.0169% (0.24 1.00 0.02 0.02) = 0.017%
HG LEU 71 - HA GLU- 89 2.564% * 0.0169% (0.24 1.00 0.02 0.02) = 0.017%
HG LEU 71 - HA LEU 37 2.564% * 0.0146% (0.21 1.00 0.02 0.02) = 0.015%
QG1 VAL 114 - HA LEU 37 2.564% * 0.0146% (0.21 1.00 0.02 0.02) = 0.015%
QG1 VAL 114 - HA GLU- 98 2.564% * 0.0130% (0.18 1.00 0.02 0.02) = 0.013%
HG LEU 71 - HA GLU- 98 2.564% * 0.0130% (0.18 1.00 0.02 0.02) = 0.013%
Peak 473 (0.93, 4.17, 57.08 ppm):
21 chemical-shift based assignments, quality = 0.812, support = 4.14, residual support = 92.2:
T QD1 LEU 37 - HA LEU 37 4.762% * 58.7999% (0.83 10.00 6.34 154.87) = 58.800% kept
T QD1 LEU 37 - HA GLU- 89 4.762% * 19.4171% (0.96 10.00 0.57 1.03) = 19.417% kept
QG2 THR 10 - HA LEU 37 4.762% * 7.0747% (0.76 1.00 2.61 3.26) = 7.075% kept
T QD1 LEU 37 - HA GLU- 98 4.762% * 6.3722% (0.73 10.00 0.24 0.38) = 6.372% kept
QG1 VAL 39 - HA LEU 37 4.762% * 3.7899% (0.51 1.00 2.11 11.54) = 3.790% kept
QG1 VAL 97 - HA GLU- 98 4.762% * 1.8484% (0.45 1.00 1.16 14.51) = 1.848% kept
QG2 THR 10 - HA GLU- 89 4.762% * 1.3266% (0.88 1.00 0.42 0.02) = 1.327% kept
QG1 VAL 73 - HA LEU 37 4.762% * 0.9433% (0.51 1.00 0.52 0.02) = 0.943%
QG2 THR 10 - HA GLU- 98 4.762% * 0.0480% (0.68 1.00 0.02 0.02) = 0.048%
QG1 VAL 73 - HA GLU- 89 4.762% * 0.0416% (0.59 1.00 0.02 0.02) = 0.042%
QG1 VAL 97 - HA GLU- 89 4.762% * 0.0416% (0.59 1.00 0.02 0.02) = 0.042%
QG1 VAL 39 - HA GLU- 89 4.762% * 0.0416% (0.59 1.00 0.02 0.02) = 0.042%
QG1 VAL 97 - HA LEU 37 4.762% * 0.0360% (0.51 1.00 0.02 0.02) = 0.036%
QG1 VAL 73 - HA GLU- 98 4.762% * 0.0319% (0.45 1.00 0.02 0.02) = 0.032%
QG1 VAL 39 - HA GLU- 98 4.762% * 0.0319% (0.45 1.00 0.02 0.02) = 0.032%
HG3 ARG+ 74 - HA GLU- 89 4.762% * 0.0308% (0.43 1.00 0.02 0.02) = 0.031%
HG LEU 57 - HA GLU- 89 4.762% * 0.0282% (0.40 1.00 0.02 0.02) = 0.028%
HG3 ARG+ 74 - HA LEU 37 4.762% * 0.0266% (0.37 1.00 0.02 0.02) = 0.027%
HG LEU 57 - HA LEU 37 4.762% * 0.0244% (0.34 1.00 0.02 0.02) = 0.024%
HG3 ARG+ 74 - HA GLU- 98 4.762% * 0.0236% (0.33 1.00 0.02 0.02) = 0.024%
HG LEU 57 - HA GLU- 98 4.762% * 0.0216% (0.30 1.00 0.02 0.02) = 0.022%
Peak 475 (1.74, 1.74, 41.87 ppm):
1 diagonal assignment:
* HB2 LEU 37 - HB2 LEU 37 (0.81) kept
Peak 482 (1.60, 1.60, 41.87 ppm):
2 diagonal assignments:
* HB3 LEU 37 - HB3 LEU 37 (0.81) kept
HB2 LEU 57 - HB2 LEU 57 (0.08) kept
Peak 483 (1.60, 1.74, 41.87 ppm):
12 chemical-shift based assignments, quality = 0.789, support = 6.56, residual support = 151.6:
O T HB3 LEU 37 - HB2 LEU 37 8.333% * 97.8707% (0.80 10.0 10.00 6.69 154.87) = 97.871% kept
HB3 LYS+ 58 - HB2 LEU 37 8.333% * 1.3727% (0.26 1.0 1.00 0.88 0.12) = 1.373% kept
T HB2 LEU 57 - HB2 LEU 37 8.333% * 0.3706% (0.30 1.0 10.00 0.02 0.02) = 0.371%
QD LYS+ 66 - HB2 LEU 37 8.333% * 0.0825% (0.68 1.0 1.00 0.02 0.02) = 0.082%
HB3 GLN 49 - HB2 LEU 37 8.333% * 0.0791% (0.65 1.0 1.00 0.02 0.02) = 0.079%
HB VAL 73 - HB2 LEU 37 8.333% * 0.0481% (0.39 1.0 1.00 0.02 0.02) = 0.048%
HD3 LYS+ 33 - HB2 LEU 37 8.333% * 0.0443% (0.36 1.0 1.00 0.02 0.02) = 0.044%
QB ARG+ 115 - HB2 LEU 37 8.333% * 0.0305% (0.25 1.0 1.00 0.02 0.02) = 0.030%
HD3 LYS+ 34 - HB2 LEU 37 8.333% * 0.0305% (0.25 1.0 1.00 0.02 0.02) = 0.030%
HG2 ARG+ 47 - HB2 LEU 37 8.333% * 0.0246% (0.20 1.0 1.00 0.02 0.02) = 0.025%
HG2 LYS+ 34 - HB2 LEU 37 8.333% * 0.0246% (0.20 1.0 1.00 0.02 0.02) = 0.025%
QD LYS+ 58 - HB2 LEU 37 8.333% * 0.0220% (0.18 1.0 1.00 0.02 0.12) = 0.022%
Peak 484 (1.74, 1.60, 41.87 ppm):
20 chemical-shift based assignments, quality = 0.681, support = 6.18, residual support = 144.3:
O T HB2 LEU 37 - HB3 LEU 37 5.000% * 76.0569% (0.80 10.0 10.00 6.69 154.87) = 76.057% kept
O T HG LEU 37 - HB3 LEU 37 5.000% * 17.0841% (0.18 10.0 10.00 6.22 154.87) = 17.084% kept
HB3 LEU 71 - HB3 LEU 37 5.000% * 2.5803% (0.78 1.0 1.00 0.70 0.02) = 2.580% kept
QB ARG+ 78 - HB3 LEU 37 5.000% * 1.6973% (0.65 1.0 1.00 0.55 0.02) = 1.697% kept
HD2 LYS+ 34 - HB3 LEU 37 5.000% * 1.0817% (0.79 1.0 1.00 0.29 0.02) = 1.082% kept
QD1 LEU 71 - HB3 LEU 37 5.000% * 0.8433% (0.59 1.0 1.00 0.30 0.02) = 0.843%
QB LYS+ 109 - HB3 LEU 37 5.000% * 0.3196% (0.62 1.0 1.00 0.11 0.02) = 0.320%
T HB2 LEU 37 - HB2 LEU 57 5.000% * 0.1705% (0.18 1.0 10.00 0.02 0.02) = 0.170%
T HG LEU 37 - HB2 LEU 57 5.000% * 0.0383% (0.04 1.0 10.00 0.02 0.02) = 0.038%
HD2 LYS+ 33 - HB3 LEU 37 5.000% * 0.0213% (0.23 1.0 1.00 0.02 0.02) = 0.021%
HD2 LYS+ 34 - HB2 LEU 57 5.000% * 0.0169% (0.18 1.0 1.00 0.02 0.18) = 0.017%
HB3 LEU 71 - HB2 LEU 57 5.000% * 0.0166% (0.18 1.0 1.00 0.02 0.17) = 0.017%
QB ARG+ 78 - HB2 LEU 57 5.000% * 0.0138% (0.15 1.0 1.00 0.02 0.02) = 0.014%
QB LYS+ 109 - HB2 LEU 57 5.000% * 0.0131% (0.14 1.0 1.00 0.02 0.02) = 0.013%
QD1 LEU 71 - HB2 LEU 57 5.000% * 0.0125% (0.13 1.0 1.00 0.02 0.17) = 0.012%
QB LYS+ 120 - HB3 LEU 37 5.000% * 0.0118% (0.12 1.0 1.00 0.02 0.02) = 0.012%
QB LYS+ 119 - HB3 LEU 37 5.000% * 0.0118% (0.12 1.0 1.00 0.02 0.02) = 0.012%
HD2 LYS+ 33 - HB2 LEU 57 5.000% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.005%
QB LYS+ 120 - HB2 LEU 57 5.000% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003%
QB LYS+ 119 - HB2 LEU 57 5.000% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003%
Peak 485 (0.93, 1.74, 41.87 ppm):
7 chemical-shift based assignments, quality = 0.78, support = 5.84, residual support = 126.7:
O T QD1 LEU 37 - HB2 LEU 37 14.286% * 81.0739% (0.81 10.0 10.00 6.60 154.87) = 81.074% kept
QG2 THR 10 - HB2 LEU 37 14.286% * 10.5511% (0.74 1.0 1.00 2.86 3.26) = 10.551% kept
QG1 VAL 39 - HB2 LEU 37 14.286% * 7.0121% (0.56 1.0 1.00 2.52 11.54) = 7.012% kept
QG1 VAL 73 - HB2 LEU 37 14.286% * 1.2491% (0.56 1.0 1.00 0.45 0.02) = 1.249% kept
QG1 VAL 97 - HB2 LEU 37 14.286% * 0.0557% (0.56 1.0 1.00 0.02 0.02) = 0.056%
HG3 ARG+ 74 - HB2 LEU 37 14.286% * 0.0304% (0.30 1.0 1.00 0.02 0.02) = 0.030%
HG LEU 57 - HB2 LEU 37 14.286% * 0.0277% (0.28 1.0 1.00 0.02 0.02) = 0.028%
Peak 486 (0.86, 1.74, 41.87 ppm):
13 chemical-shift based assignments, quality = 0.767, support = 4.92, residual support = 133.9:
O T QD2 LEU 37 - HB2 LEU 37 7.692% * 85.9653% (0.80 10.0 10.00 5.34 154.87) = 85.965% kept
QG2 THR 10 - HB2 LEU 37 7.692% * 9.3674% (0.61 1.0 1.00 2.86 3.26) = 9.367% kept
QG2 VAL 39 - HB2 LEU 37 7.692% * 3.9792% (0.49 1.0 1.00 1.51 11.54) = 3.979% kept
T HG LEU 71 - HB2 LEU 37 7.692% * 0.1931% (0.18 1.0 10.00 0.02 0.02) = 0.193%
QD1 LEU 68 - HB2 LEU 37 7.692% * 0.0837% (0.78 1.0 1.00 0.02 0.55) = 0.084%
QD1 LEU 50 - HB2 LEU 37 7.692% * 0.0801% (0.75 1.0 1.00 0.02 0.02) = 0.080%
QD1 ILE 9 - HB2 LEU 37 7.692% * 0.0663% (0.62 1.0 1.00 0.02 0.02) = 0.066%
QD1 LEU 7 - HB2 LEU 37 7.692% * 0.0630% (0.59 1.0 1.00 0.02 0.02) = 0.063%
QG1 VAL 84 - HB2 LEU 37 7.692% * 0.0596% (0.56 1.0 1.00 0.02 0.02) = 0.060%
QG2 ILE 9 - HB2 LEU 37 7.692% * 0.0561% (0.52 1.0 1.00 0.02 0.02) = 0.056%
QG2 VAL 84 - HB2 LEU 37 7.692% * 0.0326% (0.30 1.0 1.00 0.02 0.02) = 0.033%
QG2 ILE 79 - HB2 LEU 37 7.692% * 0.0296% (0.28 1.0 1.00 0.02 0.02) = 0.030%
QG1 VAL 114 - HB2 LEU 37 7.692% * 0.0241% (0.23 1.0 1.00 0.02 0.02) = 0.024%
Peak 487 (0.93, 1.60, 41.87 ppm):
14 chemical-shift based assignments, quality = 0.71, support = 5.35, residual support = 132.0:
O T QD1 LEU 37 - HB3 LEU 37 7.143% * 75.3839% (0.81 10.0 10.00 6.09 154.87) = 75.384% kept
QG2 THR 10 - HB3 LEU 37 7.143% * 8.8350% (0.74 1.0 1.00 2.58 3.26) = 8.835% kept
O T HG LEU 57 - HB2 LEU 57 7.143% * 5.7635% (0.06 10.0 10.00 7.20 248.52) = 5.764% kept
T HG3 ARG+ 74 - HB2 LEU 57 7.143% * 3.5957% (0.07 1.0 10.00 1.13 4.71) = 3.596% kept
QG1 VAL 39 - HB3 LEU 37 7.143% * 3.4957% (0.56 1.0 1.00 1.35 11.54) = 3.496% kept
QG2 THR 10 - HB2 LEU 57 7.143% * 1.3275% (0.17 1.0 1.00 1.73 7.03) = 1.328% kept
QG1 VAL 73 - HB3 LEU 37 7.143% * 1.2891% (0.56 1.0 1.00 0.50 0.02) = 1.289% kept
T QD1 LEU 37 - HB2 LEU 57 7.143% * 0.1690% (0.18 1.0 10.00 0.02 0.02) = 0.169%
QG1 VAL 97 - HB3 LEU 37 7.143% * 0.0518% (0.56 1.0 1.00 0.02 0.02) = 0.052%
HG3 ARG+ 74 - HB3 LEU 37 7.143% * 0.0283% (0.30 1.0 1.00 0.02 0.02) = 0.028%
HG LEU 57 - HB3 LEU 37 7.143% * 0.0257% (0.28 1.0 1.00 0.02 0.02) = 0.026%
QG1 VAL 97 - HB2 LEU 57 7.143% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.012%
QG1 VAL 39 - HB2 LEU 57 7.143% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.012%
QG1 VAL 73 - HB2 LEU 57 7.143% * 0.0116% (0.12 1.0 1.00 0.02 0.35) = 0.012%
Peak 488 (0.86, 1.60, 41.87 ppm):
26 chemical-shift based assignments, quality = 0.772, support = 4.35, residual support = 131.7:
O QD2 LEU 37 - HB3 LEU 37 3.846% * 84.7837% (0.80 10.0 4.78 154.87) = 84.784% kept
QG2 THR 10 - HB3 LEU 37 3.846% * 8.3199% (0.61 1.0 2.58 3.26) = 8.320% kept
QD1 LEU 68 - HB3 LEU 37 3.846% * 5.0254% (0.78 1.0 1.22 0.55) = 5.025% kept
QG2 THR 10 - HB2 LEU 57 3.846% * 1.2501% (0.14 1.0 1.73 7.03) = 1.250% kept
QD1 LEU 50 - HB3 LEU 37 3.846% * 0.0790% (0.75 1.0 0.02 0.02) = 0.079%
QD1 ILE 9 - HB3 LEU 37 3.846% * 0.0654% (0.62 1.0 0.02 0.02) = 0.065%
QD1 LEU 7 - HB3 LEU 37 3.846% * 0.0621% (0.59 1.0 0.02 0.02) = 0.062%
QG1 VAL 84 - HB3 LEU 37 3.846% * 0.0588% (0.56 1.0 0.02 0.02) = 0.059%
QG2 ILE 9 - HB3 LEU 37 3.846% * 0.0553% (0.52 1.0 0.02 0.02) = 0.055%
QG2 VAL 39 - HB3 LEU 37 3.846% * 0.0519% (0.49 1.0 0.02 11.54) = 0.052%
QG2 VAL 84 - HB3 LEU 37 3.846% * 0.0321% (0.30 1.0 0.02 0.02) = 0.032%
QG2 ILE 79 - HB3 LEU 37 3.846% * 0.0292% (0.28 1.0 0.02 0.02) = 0.029%
QG1 VAL 114 - HB3 LEU 37 3.846% * 0.0238% (0.23 1.0 0.02 0.02) = 0.024%
HG LEU 71 - HB3 LEU 37 3.846% * 0.0190% (0.18 1.0 0.02 0.02) = 0.019%
QD2 LEU 37 - HB2 LEU 57 3.846% * 0.0190% (0.18 1.0 0.02 0.02) = 0.019%
QD1 LEU 68 - HB2 LEU 57 3.846% * 0.0185% (0.18 1.0 0.02 0.02) = 0.019%
QD1 LEU 50 - HB2 LEU 57 3.846% * 0.0177% (0.17 1.0 0.02 7.84) = 0.018%
QD1 ILE 9 - HB2 LEU 57 3.846% * 0.0147% (0.14 1.0 0.02 0.22) = 0.015%
QD1 LEU 7 - HB2 LEU 57 3.846% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014%
QG1 VAL 84 - HB2 LEU 57 3.846% * 0.0132% (0.12 1.0 0.02 0.02) = 0.013%
QG2 ILE 9 - HB2 LEU 57 3.846% * 0.0124% (0.12 1.0 0.02 0.22) = 0.012%
QG2 VAL 39 - HB2 LEU 57 3.846% * 0.0116% (0.11 1.0 0.02 0.02) = 0.012%
QG2 VAL 84 - HB2 LEU 57 3.846% * 0.0072% (0.07 1.0 0.02 0.02) = 0.007%
QG2 ILE 79 - HB2 LEU 57 3.846% * 0.0065% (0.06 1.0 0.02 0.02) = 0.007%
QG1 VAL 114 - HB2 LEU 57 3.846% * 0.0053% (0.05 1.0 0.02 0.02) = 0.005%
HG LEU 71 - HB2 LEU 57 3.846% * 0.0043% (0.04 1.0 0.02 0.17) = 0.004%
Peak 489 (4.16, 1.60, 41.87 ppm):
18 chemical-shift based assignments, quality = 0.685, support = 3.67, residual support = 81.9:
O T HA LEU 37 - HB3 LEU 37 5.556% * 52.6524% (0.68 10.0 10.00 6.20 154.87) = 52.652% kept
T HA GLU- 89 - HB3 LEU 37 5.556% * 27.9368% (0.68 1.0 10.00 1.06 1.03) = 27.937% kept
T HA GLU- 98 - HB3 LEU 37 5.556% * 17.9063% (0.78 1.0 10.00 0.59 0.38) = 17.906% kept
HB THR 14 - HB3 LEU 37 5.556% * 0.9039% (0.73 1.0 1.00 0.32 0.34) = 0.904%
T HA GLU- 98 - HB2 LEU 57 5.556% * 0.1364% (0.18 1.0 10.00 0.02 0.02) = 0.136%
T HA GLU- 89 - HB2 LEU 57 5.556% * 0.1180% (0.15 1.0 10.00 0.02 0.02) = 0.118%
T HA LEU 37 - HB2 LEU 57 5.556% * 0.1180% (0.15 1.0 10.00 0.02 0.02) = 0.118%
HA VAL 84 - HB3 LEU 37 5.556% * 0.0625% (0.80 1.0 1.00 0.02 0.02) = 0.062%
HA LYS+ 118 - HB3 LEU 37 5.556% * 0.0582% (0.75 1.0 1.00 0.02 0.02) = 0.058%
HA ARG+ 115 - HB3 LEU 37 5.556% * 0.0283% (0.36 1.0 1.00 0.02 0.02) = 0.028%
HA1 GLY 72 - HB3 LEU 37 5.556% * 0.0175% (0.23 1.0 1.00 0.02 0.02) = 0.018%
HA VAL 84 - HB2 LEU 57 5.556% * 0.0140% (0.18 1.0 1.00 0.02 0.02) = 0.014%
HA LYS+ 118 - HB2 LEU 57 5.556% * 0.0130% (0.17 1.0 1.00 0.02 0.02) = 0.013%
HB THR 14 - HB2 LEU 57 5.556% * 0.0127% (0.16 1.0 1.00 0.02 0.02) = 0.013%
HA THR 85 - HB3 LEU 37 5.556% * 0.0097% (0.12 1.0 1.00 0.02 0.02) = 0.010%
HA ARG+ 115 - HB2 LEU 57 5.556% * 0.0063% (0.08 1.0 1.00 0.02 0.02) = 0.006%
HA1 GLY 72 - HB2 LEU 57 5.556% * 0.0039% (0.05 1.0 1.00 0.02 0.12) = 0.004%
HA THR 85 - HB2 LEU 57 5.556% * 0.0022% (0.03 1.0 1.00 0.02 0.02) = 0.002%
Peak 490 (4.16, 1.74, 41.87 ppm):
9 chemical-shift based assignments, quality = 0.688, support = 4.12, residual support = 84.7:
O T HA LEU 37 - HB2 LEU 37 11.111% * 54.4922% (0.68 10.0 10.00 6.88 154.87) = 54.492% kept
T HA GLU- 89 - HB2 LEU 37 11.111% * 27.2890% (0.68 1.0 10.00 1.00 1.03) = 27.289% kept
T HA GLU- 98 - HB2 LEU 37 11.111% * 17.2148% (0.78 1.0 10.00 0.55 0.38) = 17.215% kept
HB THR 14 - HB2 LEU 37 11.111% * 0.8217% (0.73 1.0 1.00 0.28 0.34) = 0.822%
HA VAL 84 - HB2 LEU 37 11.111% * 0.0647% (0.80 1.0 1.00 0.02 0.02) = 0.065%
HA LYS+ 118 - HB2 LEU 37 11.111% * 0.0602% (0.75 1.0 1.00 0.02 0.02) = 0.060%
HA ARG+ 115 - HB2 LEU 37 11.111% * 0.0292% (0.36 1.0 1.00 0.02 0.02) = 0.029%
HA1 GLY 72 - HB2 LEU 37 11.111% * 0.0181% (0.23 1.0 1.00 0.02 0.02) = 0.018%
HA THR 85 - HB2 LEU 37 11.111% * 0.0101% (0.12 1.0 1.00 0.02 0.02) = 0.010%
Peak 491 (1.72, 1.72, 27.63 ppm):
1 diagonal assignment:
* HG LEU 37 - HG LEU 37 (0.99) kept
Peak 492 (1.60, 1.72, 27.63 ppm):
13 chemical-shift based assignments, quality = 0.986, support = 6.17, residual support = 153.5:
O T HB3 LEU 37 - HG LEU 37 7.692% * 99.1157% (0.99 10.0 10.00 6.22 154.87) = 99.116% kept
T HB2 LEU 57 - HG LEU 37 7.692% * 0.4444% (0.45 1.0 10.00 0.02 0.02) = 0.444%
QD LYS+ 66 - HG LEU 37 7.692% * 0.0889% (0.89 1.0 1.00 0.02 0.02) = 0.089%
HB3 GLN 49 - HG LEU 37 7.692% * 0.0860% (0.86 1.0 1.00 0.02 0.02) = 0.086%
HB VAL 73 - HG LEU 37 7.692% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.041%
QB ARG+ 115 - HG LEU 37 7.692% * 0.0372% (0.37 1.0 1.00 0.02 0.02) = 0.037%
HD3 LYS+ 33 - HG LEU 37 7.692% * 0.0372% (0.37 1.0 1.00 0.02 0.02) = 0.037%
HB3 LYS+ 58 - HG LEU 37 7.692% * 0.0322% (0.32 1.0 1.00 0.02 0.12) = 0.032%
HG2 ARG+ 47 - HG LEU 37 7.692% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.031%
QD LYS+ 58 - HG LEU 37 7.692% * 0.0276% (0.28 1.0 1.00 0.02 0.12) = 0.028%
HD3 LYS+ 34 - HG LEU 37 7.692% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025%
HG2 LYS+ 34 - HG LEU 37 7.692% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.020%
HG3 LYS+ 34 - HG LEU 37 7.692% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015%
Peak 493 (0.93, 1.72, 27.63 ppm):
7 chemical-shift based assignments, quality = 0.963, support = 5.4, residual support = 135.7:
O T QD1 LEU 37 - HG LEU 37 14.286% * 87.2033% (0.99 10.0 10.00 5.94 154.87) = 87.203% kept
QG2 THR 10 - HG LEU 37 14.286% * 8.5912% (0.91 1.0 1.00 2.16 3.26) = 8.591% kept
QG1 VAL 39 - HG LEU 37 14.286% * 3.1504% (0.64 1.0 1.00 1.11 11.54) = 3.150% kept
QG1 VAL 73 - HG LEU 37 14.286% * 0.9298% (0.64 1.0 1.00 0.33 0.02) = 0.930%
QG1 VAL 97 - HG LEU 37 14.286% * 0.0565% (0.64 1.0 1.00 0.02 0.02) = 0.057%
HG3 ARG+ 74 - HG LEU 37 14.286% * 0.0359% (0.41 1.0 1.00 0.02 0.02) = 0.036%
HG LEU 57 - HG LEU 37 14.286% * 0.0328% (0.37 1.0 1.00 0.02 0.02) = 0.033%
Peak 495 (0.85, 1.72, 27.63 ppm):
13 chemical-shift based assignments, quality = 0.958, support = 4.54, residual support = 142.2:
O T QD2 LEU 37 - HG LEU 37 7.692% * 91.6505% (0.99 10.0 10.00 4.78 154.87) = 91.650% kept
QG2 THR 10 - HG LEU 37 7.692% * 7.4196% (0.74 1.0 1.00 2.16 3.26) = 7.420% kept
QD1 LEU 7 - HG LEU 37 7.692% * 0.3171% (0.56 1.0 1.00 0.12 0.02) = 0.317%
QD1 LEU 68 - HG LEU 37 7.692% * 0.0925% (0.99 1.0 1.00 0.02 0.55) = 0.092%
QD1 ILE 9 - HG LEU 37 7.692% * 0.0829% (0.89 1.0 1.00 0.02 0.02) = 0.083%
QG1 VAL 84 - HG LEU 37 7.692% * 0.0772% (0.83 1.0 1.00 0.02 0.02) = 0.077%
QD1 LEU 50 - HG LEU 37 7.692% * 0.0740% (0.80 1.0 1.00 0.02 0.02) = 0.074%
QG2 ILE 9 - HG LEU 37 7.692% * 0.0740% (0.80 1.0 1.00 0.02 0.02) = 0.074%
QG2 VAL 39 - HG LEU 37 7.692% * 0.0707% (0.76 1.0 1.00 0.02 11.54) = 0.071%
QG2 VAL 84 - HG LEU 37 7.692% * 0.0486% (0.52 1.0 1.00 0.02 0.02) = 0.049%
QG2 ILE 79 - HG LEU 37 7.692% * 0.0450% (0.48 1.0 1.00 0.02 0.02) = 0.045%
HG LEU 71 - HG LEU 37 7.692% * 0.0315% (0.34 1.0 1.00 0.02 0.02) = 0.032%
QG1 VAL 114 - HG LEU 37 7.692% * 0.0162% (0.17 1.0 1.00 0.02 0.02) = 0.016%
Peak 496 (4.16, 1.72, 27.63 ppm):
9 chemical-shift based assignments, quality = 0.845, support = 3.86, residual support = 83.7:
O T HA LEU 37 - HG LEU 37 11.111% * 53.8155% (0.83 10.0 10.00 6.46 154.87) = 53.816% kept
T HA GLU- 89 - HG LEU 37 11.111% * 27.6102% (0.83 1.0 10.00 1.03 1.03) = 27.610% kept
T HA GLU- 98 - HG LEU 37 11.111% * 17.5364% (0.96 1.0 10.00 0.56 0.38) = 17.536% kept
HB THR 14 - HG LEU 37 11.111% * 0.8578% (0.89 1.0 1.00 0.30 0.34) = 0.858%
HA VAL 84 - HG LEU 37 11.111% * 0.0639% (0.99 1.0 1.00 0.02 0.02) = 0.064%
HA LYS+ 118 - HG LEU 37 11.111% * 0.0595% (0.92 1.0 1.00 0.02 0.02) = 0.059%
HA ARG+ 115 - HG LEU 37 11.111% * 0.0289% (0.45 1.0 1.00 0.02 0.02) = 0.029%
HA1 GLY 72 - HG LEU 37 11.111% * 0.0179% (0.28 1.0 1.00 0.02 0.02) = 0.018%
HA THR 85 - HG LEU 37 11.111% * 0.0099% (0.15 1.0 1.00 0.02 0.02) = 0.010%
Peak 497 (0.93, 0.93, 25.04 ppm):
1 diagonal assignment:
* QD1 LEU 37 - QD1 LEU 37 (0.81) kept
Peak 498 (0.85, 0.93, 25.04 ppm):
12 chemical-shift based assignments, quality = 0.698, support = 3.28, residual support = 78.1:
O T QD2 LEU 37 - QD1 LEU 37 8.333% * 48.6035% (0.78 10.0 10.00 4.75 154.87) = 48.604% kept
T QG2 THR 10 - QD1 LEU 37 8.333% * 37.2099% (0.60 1.0 10.00 2.37 3.26) = 37.210% kept
T QG2 VAL 39 - QD1 LEU 37 8.333% * 13.8593% (0.68 1.0 10.00 0.66 11.54) = 13.859% kept
QD1 LEU 68 - QD1 LEU 37 8.333% * 0.0499% (0.81 1.0 1.00 0.02 0.55) = 0.050%
QD1 ILE 9 - QD1 LEU 37 8.333% * 0.0476% (0.77 1.0 1.00 0.02 0.02) = 0.048%
QG1 VAL 84 - QD1 LEU 37 8.333% * 0.0452% (0.73 1.0 1.00 0.02 0.02) = 0.045%
QG2 ILE 9 - QD1 LEU 37 8.333% * 0.0437% (0.70 1.0 1.00 0.02 0.02) = 0.044%
QD1 LEU 50 - QD1 LEU 37 8.333% * 0.0366% (0.59 1.0 1.00 0.02 0.02) = 0.037%
QG2 VAL 84 - QD1 LEU 37 8.333% * 0.0305% (0.49 1.0 1.00 0.02 0.02) = 0.031%
QG2 ILE 79 - QD1 LEU 37 8.333% * 0.0285% (0.46 1.0 1.00 0.02 0.02) = 0.029%
QD1 LEU 7 - QD1 LEU 37 8.333% * 0.0245% (0.40 1.0 1.00 0.02 0.02) = 0.025%
HG LEU 71 - QD1 LEU 37 8.333% * 0.0207% (0.33 1.0 1.00 0.02 0.02) = 0.021%
Peak 499 (4.16, 0.93, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.686, support = 4.49, residual support = 106.5:
T HA LEU 37 - QD1 LEU 37 11.111% * 68.6313% (0.68 10.00 6.34 154.87) = 68.631% kept
T HA GLU- 89 - QD1 LEU 37 11.111% * 19.5977% (0.68 10.00 0.57 1.03) = 19.598% kept
T HA GLU- 98 - QD1 LEU 37 11.111% * 9.7006% (0.78 10.00 0.24 0.38) = 9.701% kept
HB THR 14 - QD1 LEU 37 11.111% * 1.5820% (0.73 1.00 0.43 0.34) = 1.582% kept
HA1 GLY 72 - QD1 LEU 37 11.111% * 0.2817% (0.23 1.00 0.25 0.02) = 0.282%
HA VAL 84 - QD1 LEU 37 11.111% * 0.0814% (0.81 1.00 0.02 0.02) = 0.081%
HA LYS+ 118 - QD1 LEU 37 11.111% * 0.0758% (0.75 1.00 0.02 0.02) = 0.076%
HA ARG+ 115 - QD1 LEU 37 11.111% * 0.0368% (0.36 1.00 0.02 0.02) = 0.037%
HA THR 85 - QD1 LEU 37 11.111% * 0.0127% (0.13 1.00 0.02 0.02) = 0.013%
Peak 500 (0.86, 0.86, 23.43 ppm):
1 diagonal assignment:
* QD2 LEU 37 - QD2 LEU 37 (0.15) kept
Peak 501 (0.93, 0.86, 23.43 ppm):
7 chemical-shift based assignments, quality = 0.142, support = 3.23, residual support = 85.7:
O T QD1 LEU 37 - QD2 LEU 37 14.286% * 54.1013% (0.15 10.0 10.00 4.75 154.87) = 54.101% kept
T QG2 THR 10 - QD2 LEU 37 14.286% * 40.0945% (0.14 1.0 10.00 1.63 3.26) = 40.094% kept
T QG1 VAL 39 - QD2 LEU 37 14.286% * 5.0909% (0.10 1.0 10.00 0.27 11.54) = 5.091% kept
QG1 VAL 73 - QD2 LEU 37 14.286% * 0.5308% (0.10 1.0 1.00 0.29 0.02) = 0.531%
QG1 VAL 97 - QD2 LEU 37 14.286% * 0.1438% (0.10 1.0 1.00 0.08 0.02) = 0.144%
HG3 ARG+ 74 - QD2 LEU 37 14.286% * 0.0203% (0.06 1.0 1.00 0.02 0.02) = 0.020%
HG LEU 57 - QD2 LEU 37 14.286% * 0.0185% (0.05 1.0 1.00 0.02 0.02) = 0.018%
Peak 502 (4.16, 0.86, 23.43 ppm):
9 chemical-shift based assignments, quality = 0.125, support = 3.79, residual support = 104.3:
T HA LEU 37 - QD2 LEU 37 11.111% * 67.1602% (0.13 10.00 5.42 154.87) = 67.160% kept
T HA GLU- 89 - QD2 LEU 37 11.111% * 20.4522% (0.13 10.00 0.61 1.03) = 20.452% kept
T HA GLU- 98 - QD2 LEU 37 11.111% * 10.3504% (0.15 10.00 0.27 0.38) = 10.350% kept
HB THR 14 - QD2 LEU 37 11.111% * 0.8941% (0.14 1.00 0.25 0.34) = 0.894%
T HA VAL 84 - QD2 LEU 37 11.111% * 0.7969% (0.15 10.00 0.02 0.02) = 0.797%
T HA1 GLY 72 - QD2 LEU 37 11.111% * 0.2236% (0.04 10.00 0.02 0.02) = 0.224%
HA LYS+ 118 - QD2 LEU 37 11.111% * 0.0742% (0.14 1.00 0.02 0.02) = 0.074%
HA ARG+ 115 - QD2 LEU 37 11.111% * 0.0360% (0.07 1.00 0.02 0.02) = 0.036%
HA THR 85 - QD2 LEU 37 11.111% * 0.0124% (0.02 1.00 0.02 0.02) = 0.012%
Peak 503 (3.42, 3.42, 56.10 ppm):
1 diagonal assignment:
* HA LEU 57 - HA LEU 57 (0.47) kept
Peak 504 (1.58, 3.42, 56.10 ppm):
10 chemical-shift based assignments, quality = 0.618, support = 6.89, residual support = 213.5:
O T HB2 LEU 57 - HA LEU 57 10.000% * 65.6812% (0.65 10.0 10.00 7.05 248.52) = 65.681% kept
QD LYS+ 58 - HA LEU 57 10.000% * 23.2844% (0.69 1.0 1.00 6.71 148.96) = 23.284% kept
HB3 LYS+ 58 - HA LEU 57 10.000% * 10.4347% (0.31 1.0 1.00 6.73 148.96) = 10.435% kept
HG2 ARG+ 47 - HA LEU 57 10.000% * 0.3397% (0.68 1.0 1.00 0.10 0.13) = 0.340%
QB ARG+ 115 - HA LEU 57 10.000% * 0.0681% (0.67 1.0 1.00 0.02 0.02) = 0.068%
HG3 LYS+ 34 - HA LEU 57 10.000% * 0.0657% (0.65 1.0 1.00 0.02 0.18) = 0.066%
HB3 GLN 49 - HA LEU 57 10.000% * 0.0393% (0.39 1.0 1.00 0.02 39.82) = 0.039%
QD LYS+ 66 - HA LEU 57 10.000% * 0.0365% (0.36 1.0 1.00 0.02 0.02) = 0.037%
QD LYS+ 69 - HA LEU 57 10.000% * 0.0311% (0.31 1.0 1.00 0.02 0.02) = 0.031%
HB3 LEU 37 - HA LEU 57 10.000% * 0.0193% (0.19 1.0 1.00 0.02 0.02) = 0.019%
Peak 505 (1.16, 3.42, 56.10 ppm):
9 chemical-shift based assignments, quality = 0.588, support = 6.41, residual support = 233.0:
O T HB3 LEU 57 - HA LEU 57 11.111% * 93.5996% (0.60 10.0 10.00 6.77 248.52) = 93.600% kept
QG2 THR 10 - HA LEU 57 11.111% * 5.6338% (0.54 1.0 1.00 1.32 7.03) = 5.634% kept
HG2 ARG+ 74 - HA LEU 57 11.111% * 0.5385% (0.68 1.0 1.00 0.10 4.71) = 0.538%
QG2 THR 111 - HA LEU 57 11.111% * 0.1058% (0.67 1.0 1.00 0.02 0.02) = 0.106%
QG LYS+ 118 - HA LEU 57 11.111% * 0.0368% (0.23 1.0 1.00 0.02 0.02) = 0.037%
QG2 THR 42 - HA LEU 57 11.111% * 0.0333% (0.21 1.0 1.00 0.02 0.02) = 0.033%
HG13 ILE 48 - HA LEU 57 11.111% * 0.0189% (0.12 1.0 1.00 0.02 1.70) = 0.019%
HB3 LEU 68 - HA LEU 57 11.111% * 0.0166% (0.11 1.0 1.00 0.02 0.02) = 0.017%
HG3 ARG+ 78 - HA LEU 57 11.111% * 0.0166% (0.11 1.0 1.00 0.02 0.02) = 0.017%
Peak 506 (0.94, 3.42, 56.10 ppm):
5 chemical-shift based assignments, quality = 0.68, support = 4.63, residual support = 149.5:
O T HG LEU 57 - HA LEU 57 20.000% * 59.3365% (0.68 10.0 10.00 6.95 248.52) = 59.336% kept
T HG3 ARG+ 74 - HA LEU 57 20.000% * 36.9016% (0.68 1.0 10.00 1.24 4.71) = 36.902% kept
QG2 THR 10 - HA LEU 57 20.000% * 3.7254% (0.65 1.0 1.00 1.32 7.03) = 3.725% kept
QD1 LEU 37 - HA LEU 57 20.000% * 0.0246% (0.28 1.0 1.00 0.02 0.02) = 0.025%
QG2 VAL 43 - HA LEU 57 20.000% * 0.0118% (0.14 1.0 1.00 0.02 0.02) = 0.012%
Peak 507 (0.71, 3.42, 56.10 ppm):
6 chemical-shift based assignments, quality = 0.669, support = 6.22, residual support = 229.4:
T QD1 LEU 57 - HA LEU 57 16.667% * 92.2555% (0.68 10.00 6.70 248.52) = 92.255% kept
QG2 THR 10 - HA LEU 57 16.667% * 2.0527% (0.23 1.00 1.32 7.03) = 2.053% kept
QD1 ILE 79 - HA LEU 57 16.667% * 1.6183% (0.68 1.00 0.35 0.02) = 1.618% kept
QG2 VAL 73 - HA LEU 57 16.667% * 1.5159% (0.68 1.00 0.33 0.35) = 1.516% kept
QG2 VAL 4 - HA LEU 57 16.667% * 1.3613% (0.68 1.00 0.30 0.02) = 1.361% kept
QG1 VAL 82 - HA LEU 57 16.667% * 1.1963% (0.55 1.00 0.32 0.83) = 1.196% kept
Peak 508 (1.16, 1.16, 41.54 ppm):
1 diagonal assignment:
* HB3 LEU 57 - HB3 LEU 57 (0.93) kept
Peak 509 (1.57, 1.57, 41.54 ppm):
1 diagonal assignment:
* HB2 LEU 57 - HB2 LEU 57 (0.67) kept
Peak 510 (3.42, 1.57, 41.54 ppm):
1 chemical-shift based assignment, quality = 0.552, support = 7.05, residual support = 248.5:
O T HA LEU 57 - HB2 LEU 57 100.000% *100.0000% (0.55 10.0 10.00 7.05 248.52) = 100.000% kept
Peak 511 (3.42, 1.16, 41.54 ppm):
1 chemical-shift based assignment, quality = 0.721, support = 6.77, residual support = 248.5:
O T HA LEU 57 - HB3 LEU 57 100.000% *100.0000% (0.72 10.0 10.00 6.77 248.52) = 100.000% kept
Peak 512 (1.58, 1.16, 41.54 ppm):
11 chemical-shift based assignments, quality = 0.794, support = 6.58, residual support = 211.4:
O T HB2 LEU 57 - HB3 LEU 57 9.091% * 64.7750% (0.82 10.0 10.00 6.85 248.52) = 64.775% kept
QD LYS+ 58 - HB3 LEU 57 9.091% * 21.7252% (0.93 1.0 1.00 5.94 148.96) = 21.725% kept
HB3 LYS+ 58 - HB3 LEU 57 9.091% * 12.1368% (0.44 1.0 1.00 7.02 148.96) = 12.137% kept
HG2 ARG+ 47 - HB3 LEU 57 9.091% * 1.0873% (0.91 1.0 1.00 0.30 0.13) = 1.087% kept
HG3 LYS+ 34 - HB3 LEU 57 9.091% * 0.0740% (0.94 1.0 1.00 0.02 0.18) = 0.074%
QB ARG+ 115 - HB3 LEU 57 9.091% * 0.0689% (0.87 1.0 1.00 0.02 0.02) = 0.069%
QD LYS+ 69 - HB3 LEU 57 9.091% * 0.0423% (0.53 1.0 1.00 0.02 0.02) = 0.042%
HB3 GLN 49 - HB3 LEU 57 9.091% * 0.0335% (0.42 1.0 1.00 0.02 39.82) = 0.033%
QD LYS+ 66 - HB3 LEU 57 9.091% * 0.0307% (0.39 1.0 1.00 0.02 0.02) = 0.031%
HB3 LEU 37 - HB3 LEU 57 9.091% * 0.0148% (0.19 1.0 1.00 0.02 0.02) = 0.015%
HB3 LYS+ 69 - HB3 LEU 57 9.091% * 0.0115% (0.15 1.0 1.00 0.02 0.02) = 0.012%
Peak 513 (1.17, 1.57, 41.54 ppm):
7 chemical-shift based assignments, quality = 0.786, support = 6.48, residual support = 231.8:
O T HB3 LEU 57 - HB2 LEU 57 14.286% * 93.0875% (0.80 10.0 10.00 6.85 248.52) = 93.088% kept
QG2 THR 10 - HB2 LEU 57 14.286% * 6.2337% (0.62 1.0 1.00 1.73 7.03) = 6.234% kept
HG2 ARG+ 74 - HB2 LEU 57 14.286% * 0.4443% (0.76 1.0 1.00 0.10 4.71) = 0.444%
QG2 THR 111 - HB2 LEU 57 14.286% * 0.0900% (0.78 1.0 1.00 0.02 0.02) = 0.090%
QG LYS+ 118 - HB2 LEU 57 14.286% * 0.0566% (0.49 1.0 1.00 0.02 0.02) = 0.057%
QG2 THR 42 - HB2 LEU 57 14.286% * 0.0528% (0.46 1.0 1.00 0.02 0.02) = 0.053%
HG13 ILE 48 - HB2 LEU 57 14.286% * 0.0350% (0.30 1.0 1.00 0.02 1.70) = 0.035%
Peak 514 (0.94, 1.57, 41.54 ppm):
7 chemical-shift based assignments, quality = 0.746, support = 4.78, residual support = 150.3:
O T HG LEU 57 - HB2 LEU 57 14.286% * 59.6868% (0.74 10.0 10.00 7.20 248.52) = 59.687% kept
T HG3 ARG+ 74 - HB2 LEU 57 14.286% * 34.6812% (0.76 1.0 10.00 1.13 4.71) = 34.681% kept
QG2 THR 10 - HB2 LEU 57 14.286% * 5.2360% (0.75 1.0 1.00 1.73 7.03) = 5.236% kept
T QD1 LEU 37 - HB2 LEU 57 14.286% * 0.3661% (0.46 1.0 10.00 0.02 0.02) = 0.366%
QG1 VAL 97 - HB2 LEU 57 14.286% * 0.0100% (0.12 1.0 1.00 0.02 0.02) = 0.010%
QG1 VAL 39 - HB2 LEU 57 14.286% * 0.0100% (0.12 1.0 1.00 0.02 0.02) = 0.010%
QG1 VAL 73 - HB2 LEU 57 14.286% * 0.0100% (0.12 1.0 1.00 0.02 0.35) = 0.010%
Peak 515 (0.94, 1.16, 41.54 ppm):
5 chemical-shift based assignments, quality = 0.928, support = 4.3, residual support = 124.5:
O T HG LEU 57 - HB3 LEU 57 20.000% * 49.1034% (0.93 10.0 10.00 6.82 248.52) = 49.103% kept
T HG3 ARG+ 74 - HB3 LEU 57 20.000% * 46.2198% (0.94 1.0 10.00 1.86 4.71) = 46.220% kept
QG2 THR 10 - HB3 LEU 57 20.000% * 4.6455% (0.89 1.0 1.00 1.97 7.03) = 4.646% kept
QD1 LEU 37 - HB3 LEU 57 20.000% * 0.0225% (0.42 1.0 1.00 0.02 0.02) = 0.022%
QG2 VAL 43 - HB3 LEU 57 20.000% * 0.0088% (0.17 1.0 1.00 0.02 0.02) = 0.009%
Peak 516 (0.71, 1.16, 41.54 ppm):
6 chemical-shift based assignments, quality = 0.915, support = 5.89, residual support = 223.5:
O T QD1 LEU 57 - HB3 LEU 57 16.667% * 89.8392% (0.94 10.0 10.00 6.45 248.52) = 89.839% kept
QD1 ILE 79 - HB3 LEU 57 16.667% * 3.0898% (0.94 1.0 1.00 0.69 0.02) = 3.090% kept
QG2 THR 10 - HB3 LEU 57 16.667% * 2.9837% (0.32 1.0 1.00 1.97 7.03) = 2.984% kept
QG2 VAL 4 - HB3 LEU 57 16.667% * 1.5122% (0.94 1.0 1.00 0.34 0.02) = 1.512% kept
QG2 VAL 73 - HB3 LEU 57 16.667% * 1.4392% (0.94 1.0 1.00 0.32 0.35) = 1.439% kept
QG1 VAL 82 - HB3 LEU 57 16.667% * 1.1358% (0.76 1.0 1.00 0.31 0.83) = 1.136% kept
Peak 517 (0.13, 1.16, 41.54 ppm):
1 chemical-shift based assignment, quality = 0.944, support = 6.77, residual support = 248.5:
O T QD2 LEU 57 - HB3 LEU 57 100.000% *100.0000% (0.94 10.0 10.00 6.77 248.52) = 100.000% kept
Peak 518 (0.71, 1.57, 41.54 ppm):
6 chemical-shift based assignments, quality = 0.781, support = 4.83, residual support = 168.9:
O T QD1 LEU 57 - HB2 LEU 57 16.667% * 67.8512% (0.80 10.0 10.00 6.74 248.52) = 67.851% kept
T QG2 VAL 73 - HB2 LEU 57 16.667% * 25.5241% (0.80 1.0 10.00 0.75 0.35) = 25.524% kept
QG1 VAL 82 - HB2 LEU 57 16.667% * 2.4647% (0.64 1.0 1.00 0.90 0.83) = 2.465% kept
QG2 THR 10 - HB2 LEU 57 16.667% * 1.9777% (0.27 1.0 1.00 1.73 7.03) = 1.978% kept
QD1 ILE 79 - HB2 LEU 57 16.667% * 1.7472% (0.80 1.0 1.00 0.52 0.02) = 1.747% kept
QG2 VAL 4 - HB2 LEU 57 16.667% * 0.4351% (0.80 1.0 1.00 0.13 0.02) = 0.435%
Peak 519 (0.13, 1.57, 41.54 ppm):
1 chemical-shift based assignment, quality = 0.804, support = 7.18, residual support = 248.5:
O T QD2 LEU 57 - HB2 LEU 57 100.000% *100.0000% (0.80 10.0 10.00 7.18 248.52) = 100.000% kept
Peak 520 (0.95, 0.95, 26.98 ppm):
2 diagonal assignments:
* HG LEU 57 - HG LEU 57 (0.18) kept
HG3 ARG+ 74 - HG3 ARG+ 74 (0.17) kept
Peak 521 (0.71, 0.95, 26.98 ppm):
12 chemical-shift based assignments, quality = 0.166, support = 4.52, residual support = 135.1:
O T QD1 LEU 57 - HG LEU 57 8.333% * 53.3430% (0.17 10.0 10.00 6.76 248.52) = 53.343% kept
T QD1 LEU 57 - HG3 ARG+ 74 8.333% * 29.1209% (0.17 1.0 10.00 1.09 4.71) = 29.121% kept
QG2 VAL 73 - HG3 ARG+ 74 8.333% * 12.2393% (0.17 1.0 1.00 4.57 8.82) = 12.239% kept
QG2 THR 10 - HG LEU 57 8.333% * 1.6512% (0.06 1.0 1.00 1.83 7.03) = 1.651% kept
QG2 THR 10 - HG3 ARG+ 74 8.333% * 0.9570% (0.06 1.0 1.00 1.07 0.14) = 0.957%
QG2 VAL 4 - HG3 ARG+ 74 8.333% * 0.7505% (0.17 1.0 1.00 0.28 0.12) = 0.751%
QG2 VAL 73 - HG LEU 57 8.333% * 0.7320% (0.18 1.0 1.00 0.27 0.35) = 0.732%
QD1 ILE 79 - HG LEU 57 8.333% * 0.7247% (0.17 1.0 1.00 0.27 0.02) = 0.725%
QG2 VAL 4 - HG LEU 57 8.333% * 0.3421% (0.17 1.0 1.00 0.13 0.02) = 0.342%
QD1 ILE 79 - HG3 ARG+ 74 8.333% * 0.0532% (0.17 1.0 1.00 0.02 0.02) = 0.053%
QG1 VAL 82 - HG LEU 57 8.333% * 0.0431% (0.14 1.0 1.00 0.02 0.83) = 0.043%
QG1 VAL 82 - HG3 ARG+ 74 8.333% * 0.0430% (0.14 1.0 1.00 0.02 0.02) = 0.043%
Peak 522 (0.13, 0.95, 26.98 ppm):
2 chemical-shift based assignments, quality = 0.176, support = 4.81, residual support = 153.4:
O T QD2 LEU 57 - HG LEU 57 50.000% * 61.0020% (0.18 10.0 10.00 7.06 248.52) = 61.002% kept
T QD2 LEU 57 - HG3 ARG+ 74 50.000% * 38.9980% (0.18 1.0 10.00 1.28 4.71) = 38.998% kept
Peak 523 (1.16, 0.95, 26.98 ppm):
18 chemical-shift based assignments, quality = 0.148, support = 4.45, residual support = 128.3:
O T HG2 ARG+ 74 - HG3 ARG+ 74 5.556% * 33.4227% (0.17 10.0 10.00 6.00 177.02) = 33.423% kept
O T HB3 LEU 57 - HG LEU 57 5.556% * 27.0618% (0.13 10.0 10.00 6.82 248.52) = 27.062% kept
T HB3 LEU 57 - HG3 ARG+ 74 5.556% * 25.1352% (0.13 1.0 10.00 1.86 4.71) = 25.135% kept
T HG2 ARG+ 74 - HG LEU 57 5.556% * 10.1369% (0.17 1.0 10.00 0.61 4.71) = 10.137% kept
QG2 THR 10 - HG LEU 57 5.556% * 2.5970% (0.14 1.0 1.00 1.83 7.03) = 2.597% kept
QG2 THR 10 - HG3 ARG+ 74 5.556% * 1.5052% (0.14 1.0 1.00 1.07 0.14) = 1.505% kept
QG2 THR 111 - HG LEU 57 5.556% * 0.0327% (0.16 1.0 1.00 0.02 0.02) = 0.033%
QG2 THR 111 - HG3 ARG+ 74 5.556% * 0.0326% (0.16 1.0 1.00 0.02 0.02) = 0.033%
QG LYS+ 118 - HG LEU 57 5.556% * 0.0088% (0.04 1.0 1.00 0.02 0.02) = 0.009%
QG LYS+ 118 - HG3 ARG+ 74 5.556% * 0.0088% (0.04 1.0 1.00 0.02 0.02) = 0.009%
HG3 ARG+ 78 - HG LEU 57 5.556% * 0.0079% (0.04 1.0 1.00 0.02 0.02) = 0.008%
HB3 LEU 68 - HG LEU 57 5.556% * 0.0079% (0.04 1.0 1.00 0.02 0.02) = 0.008%
QG2 THR 42 - HG LEU 57 5.556% * 0.0079% (0.04 1.0 1.00 0.02 0.02) = 0.008%
QG2 THR 42 - HG3 ARG+ 74 5.556% * 0.0079% (0.04 1.0 1.00 0.02 0.02) = 0.008%
HB3 LEU 68 - HG3 ARG+ 74 5.556% * 0.0079% (0.04 1.0 1.00 0.02 0.02) = 0.008%
HG3 ARG+ 78 - HG3 ARG+ 74 5.556% * 0.0079% (0.04 1.0 1.00 0.02 0.35) = 0.008%
QG2 THR 14 - HG LEU 57 5.556% * 0.0055% (0.03 1.0 1.00 0.02 0.02) = 0.005%
QG2 THR 14 - HG3 ARG+ 74 5.556% * 0.0055% (0.03 1.0 1.00 0.02 0.02) = 0.005%
Peak 524 (3.42, 0.95, 26.98 ppm):
2 chemical-shift based assignments, quality = 0.0994, support = 4.77, residual support = 155.5:
O T HA LEU 57 - HG LEU 57 50.000% * 61.8658% (0.10 10.0 10.00 6.95 248.52) = 61.866% kept
T HA LEU 57 - HG3 ARG+ 74 50.000% * 38.1342% (0.10 1.0 10.00 1.24 4.71) = 38.134% kept
Peak 525 (0.71, 0.71, 26.34 ppm):
1 diagonal assignment:
* QD1 LEU 57 - QD1 LEU 57 (1.00) kept
Peak 526 (0.13, 0.71, 26.34 ppm):
1 chemical-shift based assignment, quality = 0.998, support = 6.71, residual support = 248.5:
O T QD2 LEU 57 - QD1 LEU 57 100.000% *100.0000% (1.00 10.0 10.00 6.71 248.52) = 100.000% kept
Peak 527 (0.94, 0.71, 26.34 ppm):
7 chemical-shift based assignments, quality = 0.951, support = 4.56, residual support = 149.9:
O T HG LEU 57 - QD1 LEU 57 14.286% * 59.4716% (0.95 10.0 10.00 6.76 248.52) = 59.472% kept
T HG3 ARG+ 74 - QD1 LEU 57 14.286% * 33.1962% (0.97 1.0 10.00 1.09 4.71) = 33.196% kept
QG2 THR 10 - QD1 LEU 57 14.286% * 7.1970% (0.94 1.0 1.00 2.44 7.03) = 7.197% kept
T QG1 VAL 73 - QD1 LEU 57 14.286% * 0.0851% (0.14 1.0 10.00 0.02 0.35) = 0.085%
QD1 LEU 37 - QD1 LEU 57 14.286% * 0.0331% (0.53 1.0 1.00 0.02 0.02) = 0.033%
QG1 VAL 97 - QD1 LEU 57 14.286% * 0.0085% (0.14 1.0 1.00 0.02 0.02) = 0.009%
QG1 VAL 39 - QD1 LEU 57 14.286% * 0.0085% (0.14 1.0 1.00 0.02 0.02) = 0.009%
Peak 528 (1.57, 0.71, 26.34 ppm):
11 chemical-shift based assignments, quality = 0.815, support = 6.63, residual support = 207.5:
O T HB2 LEU 57 - QD1 LEU 57 9.091% * 61.9337% (0.84 10.0 10.00 6.74 248.52) = 61.934% kept
QD LYS+ 58 - QD1 LEU 57 9.091% * 22.9578% (0.97 1.0 1.00 6.42 148.96) = 22.958% kept
HB3 LYS+ 58 - QD1 LEU 57 9.091% * 13.0280% (0.47 1.0 1.00 7.49 148.96) = 13.028% kept
HG3 LYS+ 34 - QD1 LEU 57 9.091% * 1.5408% (1.00 1.0 1.00 0.42 0.18) = 1.541% kept
HG2 ARG+ 47 - QD1 LEU 57 9.091% * 0.3440% (0.95 1.0 1.00 0.10 0.13) = 0.344%
QB ARG+ 115 - QD1 LEU 57 9.091% * 0.0665% (0.90 1.0 1.00 0.02 0.02) = 0.066%
QD LYS+ 69 - QD1 LEU 57 9.091% * 0.0450% (0.61 1.0 1.00 0.02 0.02) = 0.045%
HB3 GLN 49 - QD1 LEU 57 9.091% * 0.0305% (0.41 1.0 1.00 0.02 39.82) = 0.030%
QD LYS+ 66 - QD1 LEU 57 9.091% * 0.0278% (0.38 1.0 1.00 0.02 0.02) = 0.028%
HB3 LEU 37 - QD1 LEU 57 9.091% * 0.0130% (0.18 1.0 1.00 0.02 0.02) = 0.013%
HB3 LYS+ 69 - QD1 LEU 57 9.091% * 0.0130% (0.18 1.0 1.00 0.02 0.02) = 0.013%
Peak 529 (1.16, 0.71, 26.34 ppm):
7 chemical-shift based assignments, quality = 0.925, support = 6.04, residual support = 224.8:
O T HB3 LEU 57 - QD1 LEU 57 14.286% * 90.2059% (0.95 10.0 10.00 6.45 248.52) = 90.206% kept
QG2 THR 10 - QD1 LEU 57 14.286% * 9.1140% (0.78 1.0 1.00 2.44 7.03) = 9.114% kept
HG2 ARG+ 74 - QD1 LEU 57 14.286% * 0.4790% (1.00 1.0 1.00 0.10 4.71) = 0.479%
QG2 THR 111 - QD1 LEU 57 14.286% * 0.0954% (1.00 1.0 1.00 0.02 0.02) = 0.095%
QG LYS+ 118 - QD1 LEU 57 14.286% * 0.0428% (0.45 1.0 1.00 0.02 0.02) = 0.043%
QG2 THR 42 - QD1 LEU 57 14.286% * 0.0392% (0.41 1.0 1.00 0.02 0.02) = 0.039%
HG13 ILE 48 - QD1 LEU 57 14.286% * 0.0238% (0.25 1.0 1.00 0.02 1.70) = 0.024%
Peak 531 (3.42, 0.71, 26.34 ppm):
1 chemical-shift based assignment, quality = 0.607, support = 6.7, residual support = 248.5:
T HA LEU 57 - QD1 LEU 57 100.000% *100.0000% (0.61 10.00 6.70 248.52) = 100.000% kept
Peak 532 (0.13, 0.13, 63.22 ppm):
1 diagonal assignment:
* QD2 LEU 57 - QD2 LEU 57 (1.00) kept
Peak 533 (0.71, 0.13, 63.22 ppm):
6 chemical-shift based assignments, quality = 0.958, support = 5.96, residual support = 214.0:
O T QD1 LEU 57 - QD2 LEU 57 16.667% * 85.9618% (0.99 10.0 10.00 6.71 248.52) = 85.962% kept
QG2 THR 10 - QD2 LEU 57 16.667% * 4.2657% (0.33 1.0 1.00 2.94 7.03) = 4.266% kept
QD1 ILE 79 - QD2 LEU 57 16.667% * 3.5342% (0.99 1.0 1.00 0.82 0.02) = 3.534% kept
QG1 VAL 82 - QD2 LEU 57 16.667% * 2.6943% (0.80 1.0 1.00 0.78 0.83) = 2.694% kept
QG2 VAL 4 - QD2 LEU 57 16.667% * 2.2032% (0.99 1.0 1.00 0.51 0.02) = 2.203% kept
QG2 VAL 73 - QD2 LEU 57 16.667% * 1.3407% (1.00 1.0 1.00 0.31 0.35) = 1.341% kept
Peak 534 (0.94, 0.13, 63.22 ppm):
5 chemical-shift based assignments, quality = 0.99, support = 4.65, residual support = 141.4:
O T HG LEU 57 - QD2 LEU 57 20.000% * 56.0024% (0.99 10.0 10.00 7.06 248.52) = 56.002% kept
T HG3 ARG+ 74 - QD2 LEU 57 20.000% * 36.1214% (1.00 1.0 10.00 1.28 4.71) = 36.121% kept
QG2 THR 10 - QD2 LEU 57 20.000% * 7.8417% (0.94 1.0 1.00 2.94 7.03) = 7.842% kept
QD1 LEU 37 - QD2 LEU 57 20.000% * 0.0232% (0.41 1.0 1.00 0.02 0.02) = 0.023%
QG2 VAL 43 - QD2 LEU 57 20.000% * 0.0112% (0.20 1.0 1.00 0.02 0.02) = 0.011%
Peak 535 (1.16, 0.13, 63.22 ppm):
7 chemical-shift based assignments, quality = 0.891, support = 6.22, residual support = 216.7:
O T HB3 LEU 57 - QD2 LEU 57 14.286% * 86.8900% (0.92 10.0 10.00 6.77 248.52) = 86.890% kept
QG2 THR 10 - QD2 LEU 57 14.286% * 10.8887% (0.79 1.0 1.00 2.94 7.03) = 10.889% kept
HG13 ILE 48 - QD2 LEU 57 14.286% * 1.5794% (0.22 1.0 1.00 1.51 1.70) = 1.579% kept
HG2 ARG+ 74 - QD2 LEU 57 14.286% * 0.4739% (1.00 1.0 1.00 0.10 4.71) = 0.474%
QG2 THR 111 - QD2 LEU 57 14.286% * 0.0939% (1.00 1.0 1.00 0.02 0.02) = 0.094%
QG LYS+ 118 - QD2 LEU 57 14.286% * 0.0387% (0.41 1.0 1.00 0.02 0.02) = 0.039%
QG2 THR 42 - QD2 LEU 57 14.286% * 0.0353% (0.38 1.0 1.00 0.02 0.02) = 0.035%
Peak 536 (1.58, 0.13, 63.22 ppm):
10 chemical-shift based assignments, quality = 0.844, support = 7.15, residual support = 195.2:
O T HB2 LEU 57 - QD2 LEU 57 10.000% * 56.5271% (0.92 10.0 10.00 7.18 248.52) = 56.527% kept
QD LYS+ 58 - QD2 LEU 57 10.000% * 22.8687% (1.00 1.0 1.00 7.49 148.96) = 22.869% kept
HB3 LYS+ 58 - QD2 LEU 57 10.000% * 11.8028% (0.45 1.0 1.00 8.52 148.96) = 11.803% kept
HB3 GLN 49 - QD2 LEU 57 10.000% * 7.7338% (0.53 1.0 1.00 4.80 39.82) = 7.734% kept
HG2 ARG+ 47 - QD2 LEU 57 10.000% * 0.8745% (0.99 1.0 1.00 0.29 0.13) = 0.874%
QB ARG+ 115 - QD2 LEU 57 10.000% * 0.0591% (0.97 1.0 1.00 0.02 0.02) = 0.059%
HG3 LYS+ 34 - QD2 LEU 57 10.000% * 0.0591% (0.97 1.0 1.00 0.02 0.18) = 0.059%
QD LYS+ 69 - QD2 LEU 57 10.000% * 0.0298% (0.49 1.0 1.00 0.02 0.02) = 0.030%
QD LYS+ 66 - QD2 LEU 57 10.000% * 0.0298% (0.49 1.0 1.00 0.02 0.02) = 0.030%
HB3 LEU 37 - QD2 LEU 57 10.000% * 0.0153% (0.25 1.0 1.00 0.02 0.02) = 0.015%
Peak 537 (3.42, 0.13, 63.22 ppm):
1 chemical-shift based assignment, quality = 0.687, support = 6.9, residual support = 248.5:
T HA LEU 57 - QD2 LEU 57 100.000% *100.0000% (0.69 10.00 6.90 248.52) = 100.000% kept
Peak 538 (4.65, 4.65, 53.84 ppm):
1 diagonal assignment:
* HA LEU 61 - HA LEU 61 (0.55) kept
Peak 540 (0.81, 4.65, 53.84 ppm):
8 chemical-shift based assignments, quality = 0.482, support = 4.2, residual support = 89.6:
T QD2 LEU 61 - HA LEU 61 12.500% * 55.8846% (0.64 10.00 5.91 151.20) = 55.885% kept
T QD2 LEU 28 - HA LEU 61 12.500% * 23.0259% (0.26 10.00 2.67 21.03) = 23.026% kept
T HG LEU 71 - HA LEU 61 12.500% * 16.8217% (0.31 10.00 1.23 1.15) = 16.822% kept
QG2 THR 10 - HA LEU 61 12.500% * 3.5636% (0.40 1.00 2.02 2.96) = 3.564% kept
QD2 LEU 7 - HA LEU 61 12.500% * 0.6591% (0.22 1.00 0.69 0.17) = 0.659%
QG2 ILE 79 - HA LEU 61 12.500% * 0.0191% (0.22 1.00 0.02 0.02) = 0.019%
QG2 VAL 84 - HA LEU 61 12.500% * 0.0173% (0.20 1.00 0.02 0.02) = 0.017%
QG2 VAL 39 - HA LEU 61 12.500% * 0.0086% (0.10 1.00 0.02 0.02) = 0.009%
Peak 543 (0.75, 4.65, 53.84 ppm):
4 chemical-shift based assignments, quality = 0.606, support = 4.86, residual support = 134.3:
T QD1 LEU 61 - HA LEU 61 25.000% * 88.0364% (0.63 10.00 5.23 151.20) = 88.036% kept
QG2 ILE 48 - HA LEU 61 25.000% * 7.8548% (0.49 1.00 2.31 13.12) = 7.855% kept
QG2 THR 10 - HA LEU 61 25.000% * 4.0478% (0.29 1.00 2.02 2.96) = 4.048% kept
QD2 LEU 35 - HA LEU 61 25.000% * 0.0610% (0.44 1.00 0.02 0.02) = 0.061%
Peak 544 (1.24, 4.65, 53.84 ppm):
6 chemical-shift based assignments, quality = 0.582, support = 5.62, residual support = 141.1:
O T HB3 LEU 61 - HA LEU 61 16.667% * 93.2006% (0.60 10.0 10.00 5.90 151.20) = 93.201% kept
QG2 THR 10 - HA LEU 61 16.667% * 5.6081% (0.36 1.0 1.00 2.02 2.96) = 5.608% kept
HG LEU 50 - HA LEU 61 16.667% * 0.9032% (0.20 1.0 1.00 0.59 0.87) = 0.903%
HB3 LYS+ 58 - HA LEU 61 16.667% * 0.1804% (0.09 1.0 1.00 0.27 0.02) = 0.180%
QG2 THR 85 - HA LEU 61 16.667% * 0.0598% (0.39 1.0 1.00 0.02 0.02) = 0.060%
HG LEU 31 - HA LEU 61 16.667% * 0.0480% (0.31 1.0 1.00 0.02 0.02) = 0.048%
Peak 545 (1.54, 4.65, 53.84 ppm):
8 chemical-shift based assignments, quality = 0.625, support = 5.45, residual support = 142.6:
O HG LEU 61 - HA LEU 61 12.500% * 94.2811% (0.64 10.0 5.75 151.20) = 94.281% kept
HB3 LYS+ 69 - HA LEU 61 12.500% * 3.2122% (0.62 1.0 0.70 0.72) = 3.212% kept
QD LYS+ 69 - HA LEU 61 12.500% * 1.1679% (0.36 1.0 0.44 0.72) = 1.168% kept
HB3 LYS+ 58 - HA LEU 61 12.500% * 0.8099% (0.41 1.0 0.27 0.02) = 0.810%
HD3 LYS+ 20 - HA LEU 61 12.500% * 0.3705% (0.64 1.0 0.08 0.02) = 0.371%
HG2 LYS+ 66 - HA LEU 61 12.500% * 0.0788% (0.53 1.0 0.02 0.02) = 0.079%
QD LYS+ 118 - HA LEU 61 12.500% * 0.0534% (0.36 1.0 0.02 0.02) = 0.053%
QD LYS+ 21 - HA LEU 61 12.500% * 0.0262% (0.18 1.0 0.02 0.02) = 0.026%
Peak 546 (1.77, 4.65, 53.84 ppm):
9 chemical-shift based assignments, quality = 0.626, support = 5.62, residual support = 144.4:
O T HB2 LEU 61 - HA LEU 61 11.111% * 95.4648% (0.64 10.0 10.00 5.85 151.20) = 95.465% kept
QD1 LEU 71 - HA LEU 61 11.111% * 2.4790% (0.29 1.0 1.00 1.16 1.15) = 2.479% kept
HD2 LYS+ 20 - HA LEU 61 11.111% * 1.7918% (0.60 1.0 1.00 0.40 0.02) = 1.792% kept
HB3 LYS+ 66 - HA LEU 61 11.111% * 0.0881% (0.59 1.0 1.00 0.02 0.02) = 0.088%
QB GLU- 3 - HA LEU 61 11.111% * 0.0656% (0.44 1.0 1.00 0.02 0.02) = 0.066%
QB LYS+ 109 - HA LEU 61 11.111% * 0.0392% (0.26 1.0 1.00 0.02 0.02) = 0.039%
QB ARG+ 78 - HA LEU 61 11.111% * 0.0358% (0.24 1.0 1.00 0.02 1.93) = 0.036%
HB3 LEU 71 - HA LEU 61 11.111% * 0.0189% (0.13 1.0 1.00 0.02 1.15) = 0.019%
HD2 LYS+ 34 - HA LEU 61 11.111% * 0.0167% (0.11 1.0 1.00 0.02 0.02) = 0.017%
Peak 548 (1.25, 1.25, 41.87 ppm):
1 diagonal assignment:
* HB3 LEU 61 - HB3 LEU 61 (0.52) kept
Peak 549 (1.77, 1.77, 41.87 ppm):
1 diagonal assignment:
* HB2 LEU 61 - HB2 LEU 61 (0.52) kept
Peak 550 (1.77, 1.25, 41.87 ppm):
9 chemical-shift based assignments, quality = 0.514, support = 5.66, residual support = 148.2:
O T HB2 LEU 61 - HB3 LEU 61 11.111% * 97.9849% (0.52 10.0 10.00 5.77 151.20) = 97.985% kept
HD2 LYS+ 20 - HB3 LEU 61 11.111% * 1.6998% (0.49 1.0 1.00 0.37 0.02) = 1.700% kept
HB3 LYS+ 66 - HB3 LEU 61 11.111% * 0.0905% (0.48 1.0 1.00 0.02 0.02) = 0.090%
QB GLU- 3 - HB3 LEU 61 11.111% * 0.0673% (0.35 1.0 1.00 0.02 0.02) = 0.067%
QD1 LEU 71 - HB3 LEU 61 11.111% * 0.0439% (0.23 1.0 1.00 0.02 1.15) = 0.044%
QB LYS+ 109 - HB3 LEU 61 11.111% * 0.0403% (0.21 1.0 1.00 0.02 0.02) = 0.040%
QB ARG+ 78 - HB3 LEU 61 11.111% * 0.0368% (0.19 1.0 1.00 0.02 1.93) = 0.037%
HB3 LEU 71 - HB3 LEU 61 11.111% * 0.0194% (0.10 1.0 1.00 0.02 1.15) = 0.019%
HD2 LYS+ 34 - HB3 LEU 61 11.111% * 0.0172% (0.09 1.0 1.00 0.02 0.02) = 0.017%
Peak 551 (1.25, 1.77, 41.87 ppm):
7 chemical-shift based assignments, quality = 0.496, support = 5.45, residual support = 139.9:
O T HB3 LEU 61 - HB2 LEU 61 14.286% * 92.3870% (0.52 10.0 10.00 5.77 151.20) = 92.387% kept
QG2 THR 10 - HB2 LEU 61 14.286% * 4.9020% (0.28 1.0 1.00 1.93 2.96) = 4.902% kept
HG LEU 50 - HB2 LEU 61 14.286% * 2.4049% (0.27 1.0 1.00 0.99 0.87) = 2.405% kept
HB3 LYS+ 58 - HB2 LEU 61 14.286% * 0.1898% (0.08 1.0 1.00 0.27 0.02) = 0.190%
HG LEU 31 - HB2 LEU 61 14.286% * 0.0672% (0.37 1.0 1.00 0.02 0.02) = 0.067%
QG2 THR 85 - HB2 LEU 61 14.286% * 0.0348% (0.19 1.0 1.00 0.02 0.02) = 0.035%
QB ALA 116 - HB2 LEU 61 14.286% * 0.0143% (0.08 1.0 1.00 0.02 0.02) = 0.014%
Peak 552 (0.82, 1.25, 41.87 ppm):
10 chemical-shift based assignments, quality = 0.464, support = 5.52, residual support = 128.8:
O T QD2 LEU 61 - HB3 LEU 61 10.000% * 84.2698% (0.51 10.0 10.00 6.12 151.20) = 84.270% kept
QG2 THR 10 - HB3 LEU 61 10.000% * 5.7109% (0.33 1.0 1.00 2.09 2.96) = 5.711% kept
QD2 LEU 28 - HB3 LEU 61 10.000% * 5.4850% (0.18 1.0 1.00 3.74 21.03) = 5.485% kept
HG LEU 71 - HB3 LEU 61 10.000% * 3.0293% (0.29 1.0 1.00 1.24 1.15) = 3.029% kept
QD2 LEU 7 - HB3 LEU 61 10.000% * 0.9385% (0.14 1.0 1.00 0.79 0.17) = 0.939%
T QG2 ILE 79 - HB3 LEU 61 10.000% * 0.3534% (0.21 1.0 10.00 0.02 0.02) = 0.353%
T QG2 ILE 9 - HB3 LEU 61 10.000% * 0.1506% (0.09 1.0 10.00 0.02 0.02) = 0.151%
QG2 VAL 84 - HB3 LEU 61 10.000% * 0.0323% (0.19 1.0 1.00 0.02 0.02) = 0.032%
QG2 VAL 39 - HB3 LEU 61 10.000% * 0.0170% (0.10 1.0 1.00 0.02 0.02) = 0.017%
QG1 VAL 84 - HB3 LEU 61 10.000% * 0.0133% (0.08 1.0 1.00 0.02 0.02) = 0.013%
Peak 554 (0.75, 1.25, 41.87 ppm):
4 chemical-shift based assignments, quality = 0.496, support = 4.96, residual support = 137.9:
O T QD1 LEU 61 - HB3 LEU 61 25.000% * 90.6992% (0.52 10.0 10.00 5.28 151.20) = 90.699% kept
QG2 ILE 48 - HB3 LEU 61 25.000% * 4.9305% (0.37 1.0 1.00 1.49 13.12) = 4.930% kept
QG2 THR 10 - HB3 LEU 61 25.000% * 4.3115% (0.23 1.0 1.00 2.09 2.96) = 4.311% kept
QD2 LEU 35 - HB3 LEU 61 25.000% * 0.0588% (0.33 1.0 1.00 0.02 0.02) = 0.059%
Peak 555 (0.75, 1.77, 41.87 ppm):
4 chemical-shift based assignments, quality = 0.453, support = 3.79, residual support = 93.3:
O T QD1 LEU 61 - HB2 LEU 61 25.000% * 58.2543% (0.52 10.0 10.00 5.18 151.20) = 58.254% kept
T QG2 ILE 48 - HB2 LEU 61 25.000% * 39.1399% (0.37 1.0 10.00 1.85 13.12) = 39.140% kept
QG2 THR 10 - HB2 LEU 61 25.000% * 2.5680% (0.23 1.0 1.00 1.93 2.96) = 2.568% kept
QD2 LEU 35 - HB2 LEU 61 25.000% * 0.0378% (0.33 1.0 1.00 0.02 0.02) = 0.038%
Peak 556 (0.82, 1.77, 41.87 ppm):
10 chemical-shift based assignments, quality = 0.399, support = 4.38, residual support = 96.7:
O QD2 LEU 61 - HB2 LEU 61 10.000% * 60.8131% (0.51 10.0 1.00 5.91 151.20) = 60.813% kept
T QD2 LEU 28 - HB2 LEU 61 10.000% * 21.1629% (0.18 1.0 10.00 2.85 21.03) = 21.163% kept
T HG LEU 71 - HB2 LEU 61 10.000% * 14.1034% (0.29 1.0 10.00 0.80 1.15) = 14.103% kept
QG2 THR 10 - HB2 LEU 61 10.000% * 3.8219% (0.33 1.0 1.00 1.93 2.96) = 3.822% kept
QG2 ILE 79 - HB2 LEU 61 10.000% * 0.0255% (0.21 1.0 1.00 0.02 0.02) = 0.026%
QG2 VAL 84 - HB2 LEU 61 10.000% * 0.0233% (0.19 1.0 1.00 0.02 0.02) = 0.023%
QD2 LEU 7 - HB2 LEU 61 10.000% * 0.0172% (0.14 1.0 1.00 0.02 0.17) = 0.017%
QG2 VAL 39 - HB2 LEU 61 10.000% * 0.0123% (0.10 1.0 1.00 0.02 0.02) = 0.012%
QG2 ILE 9 - HB2 LEU 61 10.000% * 0.0109% (0.09 1.0 1.00 0.02 0.02) = 0.011%
QG1 VAL 84 - HB2 LEU 61 10.000% * 0.0096% (0.08 1.0 1.00 0.02 0.02) = 0.010%
Peak 558 (1.54, 1.54, 26.98 ppm):
1 diagonal assignment:
* HG LEU 61 - HG LEU 61 (0.99) kept
Peak 559 (0.81, 0.81, 63.87 ppm):
1 diagonal assignment:
* QD2 LEU 61 - QD2 LEU 61 (1.00) kept
Peak 560 (1.25, 0.81, 63.87 ppm):
9 chemical-shift based assignments, quality = 0.952, support = 5.81, residual support = 141.0:
O T HB3 LEU 61 - QD2 LEU 61 11.111% * 93.1705% (0.99 10.0 10.00 6.12 151.20) = 93.170% kept
QG2 THR 10 - QD2 LEU 61 11.111% * 5.2040% (0.54 1.0 1.00 2.03 2.96) = 5.204% kept
HG LEU 50 - QD2 LEU 61 11.111% * 0.5444% (0.57 1.0 1.00 0.20 0.87) = 0.544%
HG LEU 31 - QD2 LEU 61 11.111% * 0.5417% (0.76 1.0 1.00 0.15 0.02) = 0.542%
HB3 LYS+ 58 - QD2 LEU 61 11.111% * 0.3510% (0.16 1.0 1.00 0.47 0.02) = 0.351%
T HG13 ILE 79 - QD2 LEU 61 11.111% * 0.1272% (0.14 1.0 10.00 0.02 0.02) = 0.127%
QG2 THR 85 - QD2 LEU 61 11.111% * 0.0321% (0.34 1.0 1.00 0.02 0.02) = 0.032%
QB ALA 116 - QD2 LEU 61 11.111% * 0.0165% (0.18 1.0 1.00 0.02 0.02) = 0.016%
QG LYS+ 99 - QD2 LEU 61 11.111% * 0.0127% (0.14 1.0 1.00 0.02 0.02) = 0.013%
Peak 561 (1.55, 0.81, 63.87 ppm):
9 chemical-shift based assignments, quality = 0.927, support = 5.6, residual support = 144.1:
O HG LEU 61 - QD2 LEU 61 11.111% * 95.2713% (0.95 10.0 1.00 5.87 151.20) = 95.271% kept
T HG2 LYS+ 66 - QD2 LEU 61 11.111% * 2.6218% (0.65 1.0 10.00 0.08 0.02) = 2.622% kept
HB3 LYS+ 58 - QD2 LEU 61 11.111% * 1.4773% (0.62 1.0 1.00 0.47 0.02) = 1.477% kept
HD3 LYS+ 20 - QD2 LEU 61 11.111% * 0.3744% (0.95 1.0 1.00 0.08 0.02) = 0.374%
HB3 LYS+ 69 - QD2 LEU 61 11.111% * 0.0998% (0.99 1.0 1.00 0.02 0.72) = 0.100%
QD LYS+ 69 - QD2 LEU 61 11.111% * 0.0770% (0.76 1.0 1.00 0.02 0.72) = 0.077%
QD LYS+ 118 - QD2 LEU 61 11.111% * 0.0378% (0.38 1.0 1.00 0.02 0.02) = 0.038%
HG3 LYS+ 34 - QD2 LEU 61 11.111% * 0.0251% (0.25 1.0 1.00 0.02 0.02) = 0.025%
QD LYS+ 21 - QD2 LEU 61 11.111% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.016%
Peak 562 (4.65, 0.81, 63.87 ppm):
6 chemical-shift based assignments, quality = 0.964, support = 5.6, residual support = 141.4:
T HA LEU 61 - QD2 LEU 61 16.667% * 93.4961% (0.97 10.00 5.91 151.20) = 93.496% kept
HA ARG+ 47 - QD2 LEU 61 16.667% * 6.2611% (0.99 1.00 1.30 0.96) = 6.261% kept
HA SER 67 - QD2 LEU 61 16.667% * 0.0935% (0.97 1.00 0.02 0.02) = 0.093%
HA PRO 17 - QD2 LEU 61 16.667% * 0.0703% (0.73 1.00 0.02 0.02) = 0.070%
HA ASP- 15 - QD2 LEU 61 16.667% * 0.0548% (0.57 1.00 0.02 0.02) = 0.055%
HA MET 18 - QD2 LEU 61 16.667% * 0.0242% (0.25 1.00 0.02 0.02) = 0.024%
Peak 563 (0.75, 0.75, 25.04 ppm):
1 diagonal assignment:
* QD1 LEU 61 - QD1 LEU 61 (0.94) kept
Peak 564 (0.82, 0.75, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.784, support = 4.07, residual support = 91.0:
O QD2 LEU 61 - QD1 LEU 61 11.111% * 59.1427% (0.93 10.0 1.00 5.20 151.20) = 59.143% kept
T QG2 THR 10 - QD1 LEU 61 11.111% * 37.8322% (0.60 1.0 10.00 2.54 2.96) = 37.832% kept
QD2 LEU 28 - QD1 LEU 61 11.111% * 1.9494% (0.35 1.0 1.00 1.74 21.03) = 1.949% kept
HG LEU 71 - QD1 LEU 61 11.111% * 0.9949% (0.49 1.0 1.00 0.63 1.15) = 0.995%
QG2 ILE 79 - QD1 LEU 61 11.111% * 0.0224% (0.35 1.0 1.00 0.02 0.02) = 0.022%
QG2 VAL 84 - QD1 LEU 61 11.111% * 0.0204% (0.32 1.0 1.00 0.02 0.02) = 0.020%
QD2 LEU 7 - QD1 LEU 61 11.111% * 0.0184% (0.29 1.0 1.00 0.02 0.17) = 0.018%
QG2 VAL 39 - QD1 LEU 61 11.111% * 0.0105% (0.16 1.0 1.00 0.02 0.02) = 0.010%
QG2 ILE 9 - QD1 LEU 61 11.111% * 0.0092% (0.15 1.0 1.00 0.02 0.02) = 0.009%
Peak 565 (1.24, 0.75, 25.04 ppm):
6 chemical-shift based assignments, quality = 0.776, support = 4.23, residual support = 95.9:
O T HB3 LEU 61 - QD1 LEU 61 16.667% * 62.7280% (0.93 10.0 10.00 5.28 151.20) = 62.728% kept
T QG2 THR 10 - QD1 LEU 61 16.667% * 35.1870% (0.52 1.0 10.00 2.54 2.96) = 35.187% kept
HG LEU 50 - QD1 LEU 61 16.667% * 1.8027% (0.39 1.0 1.00 1.39 0.87) = 1.803% kept
HB3 LYS+ 58 - QD1 LEU 61 16.667% * 0.2132% (0.14 1.0 1.00 0.46 0.02) = 0.213%
HG LEU 31 - QD1 LEU 61 16.667% * 0.0384% (0.57 1.0 1.00 0.02 0.02) = 0.038%
QG2 THR 85 - QD1 LEU 61 16.667% * 0.0308% (0.46 1.0 1.00 0.02 0.02) = 0.031%
Peak 566 (1.55, 0.75, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.879, support = 5.13, residual support = 147.9:
O HG LEU 61 - QD1 LEU 61 11.111% * 97.8126% (0.89 10.0 5.23 151.20) = 97.813% kept
HB3 LYS+ 58 - QD1 LEU 61 11.111% * 1.4741% (0.58 1.0 0.46 0.02) = 1.474% kept
HD3 LYS+ 20 - QD1 LEU 61 11.111% * 0.3844% (0.89 1.0 0.08 0.02) = 0.384%
HB3 LYS+ 69 - QD1 LEU 61 11.111% * 0.1025% (0.93 1.0 0.02 0.72) = 0.102%
QD LYS+ 69 - QD1 LEU 61 11.111% * 0.0790% (0.72 1.0 0.02 0.72) = 0.079%
HG2 LYS+ 66 - QD1 LEU 61 11.111% * 0.0669% (0.61 1.0 0.02 0.02) = 0.067%
QD LYS+ 118 - QD1 LEU 61 11.111% * 0.0388% (0.35 1.0 0.02 0.02) = 0.039%
HG3 LYS+ 34 - QD1 LEU 61 11.111% * 0.0258% (0.23 1.0 0.02 0.02) = 0.026%
QD LYS+ 21 - QD1 LEU 61 11.111% * 0.0160% (0.15 1.0 0.02 0.02) = 0.016%
Peak 567 (1.77, 0.75, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.93, support = 5.12, residual support = 149.4:
O T HB2 LEU 61 - QD1 LEU 61 11.111% * 98.8221% (0.94 10.0 10.00 5.18 151.20) = 98.822% kept
HD2 LYS+ 20 - QD1 LEU 61 11.111% * 0.8600% (0.89 1.0 1.00 0.18 0.02) = 0.860%
HB3 LYS+ 66 - QD1 LEU 61 11.111% * 0.0912% (0.87 1.0 1.00 0.02 0.02) = 0.091%
QB GLU- 3 - QD1 LEU 61 11.111% * 0.0679% (0.65 1.0 1.00 0.02 0.02) = 0.068%
QD1 LEU 71 - QD1 LEU 61 11.111% * 0.0443% (0.42 1.0 1.00 0.02 1.15) = 0.044%
QB LYS+ 109 - QD1 LEU 61 11.111% * 0.0406% (0.39 1.0 1.00 0.02 0.02) = 0.041%
QB ARG+ 78 - QD1 LEU 61 11.111% * 0.0371% (0.35 1.0 1.00 0.02 1.93) = 0.037%
HB3 LEU 71 - QD1 LEU 61 11.111% * 0.0196% (0.19 1.0 1.00 0.02 1.15) = 0.020%
HD2 LYS+ 34 - QD1 LEU 61 11.111% * 0.0173% (0.16 1.0 1.00 0.02 0.02) = 0.017%
Peak 568 (4.25, 4.25, 55.78 ppm):
3 diagonal assignments:
* HA LEU 71 - HA LEU 71 (0.30) kept
HA MET 26 - HA MET 26 (0.25) kept
HA LEU 35 - HA LEU 35 (0.15) kept
Peak 569 (1.05, 4.25, 55.78 ppm):
12 chemical-shift based assignments, quality = 0.297, support = 3.32, residual support = 36.4:
T QG2 THR 10 - HA LEU 35 8.333% * 24.4789% (0.34 10.00 3.07 17.02) = 24.479% kept
T QG2 THR 10 - HA LEU 71 8.333% * 22.0735% (0.30 10.00 2.58 5.44) = 22.074% kept
T QD2 LEU 71 - HA LEU 71 8.333% * 20.0586% (0.27 10.00 6.15 150.38) = 20.059% kept
T QG2 THR 10 - HA MET 26 8.333% * 19.5492% (0.27 10.00 3.08 3.40) = 19.549% kept
T QD2 LEU 71 - HA LEU 35 8.333% * 13.2701% (0.30 10.00 1.19 1.86) = 13.270% kept
HB3 LEU 50 - HA LEU 35 8.333% * 0.3291% (0.30 1.00 0.30 0.02) = 0.329%
T QD2 LEU 71 - HA MET 26 8.333% * 0.1776% (0.24 10.00 0.02 0.02) = 0.178%
HB3 LEU 50 - HA LEU 71 8.333% * 0.0201% (0.27 1.00 0.02 0.02) = 0.020%
HB3 LEU 50 - HA MET 26 8.333% * 0.0178% (0.24 1.00 0.02 1.41) = 0.018%
QB ALA 81 - HA LEU 35 8.333% * 0.0093% (0.13 1.00 0.02 0.02) = 0.009%
QB ALA 81 - HA LEU 71 8.333% * 0.0084% (0.11 1.00 0.02 0.02) = 0.008%
QB ALA 81 - HA MET 26 8.333% * 0.0074% (0.10 1.00 0.02 0.02) = 0.007%
Peak 570 (1.94, 1.94, 42.84 ppm):
1 diagonal assignment:
* HB2 LEU 71 - HB2 LEU 71 (0.96) kept
Peak 571 (1.75, 1.75, 42.84 ppm):
1 diagonal assignment:
* HB3 LEU 71 - HB3 LEU 71 (0.96) kept
Peak 572 (1.05, 1.75, 42.84 ppm):
4 chemical-shift based assignments, quality = 0.938, support = 5.64, residual support = 128.7:
O T QD2 LEU 71 - HB3 LEU 71 25.000% * 85.0536% (0.95 10.0 10.00 6.08 150.38) = 85.054% kept
QG2 THR 10 - HB3 LEU 71 25.000% * 14.0377% (0.94 1.0 1.00 3.33 5.44) = 14.038% kept
QB ALA 81 - HB3 LEU 71 25.000% * 0.5551% (0.54 1.0 1.00 0.23 0.02) = 0.555%
HB3 LEU 50 - HB3 LEU 71 25.000% * 0.3536% (0.95 1.0 1.00 0.08 0.02) = 0.354%
Peak 573 (0.83, 1.75, 42.84 ppm):
11 chemical-shift based assignments, quality = 0.851, support = 5.26, residual support = 122.6:
O T HG LEU 71 - HB3 LEU 71 9.091% * 81.0136% (0.94 10.0 10.00 6.01 150.38) = 81.014% kept
QG2 THR 10 - HB3 LEU 71 9.091% * 9.2757% (0.64 1.0 1.00 3.33 5.44) = 9.276% kept
T QD2 LEU 37 - HB3 LEU 71 9.091% * 6.0664% (0.19 1.0 10.00 0.74 0.02) = 6.066% kept
QG2 VAL 39 - HB3 LEU 71 9.091% * 3.2939% (0.62 1.0 1.00 1.23 7.47) = 3.294% kept
QG2 ILE 79 - HB3 LEU 71 9.091% * 0.0741% (0.86 1.0 1.00 0.02 0.27) = 0.074%
QG2 VAL 84 - HB3 LEU 71 9.091% * 0.0717% (0.83 1.0 1.00 0.02 0.02) = 0.072%
QG2 ILE 9 - HB3 LEU 71 9.091% * 0.0501% (0.58 1.0 1.00 0.02 0.02) = 0.050%
QG1 VAL 84 - HB3 LEU 71 9.091% * 0.0468% (0.54 1.0 1.00 0.02 0.02) = 0.047%
QD2 LEU 61 - HB3 LEU 71 9.091% * 0.0468% (0.54 1.0 1.00 0.02 1.15) = 0.047%
QD1 ILE 9 - HB3 LEU 71 9.091% * 0.0402% (0.47 1.0 1.00 0.02 0.02) = 0.040%
QD1 LEU 68 - HB3 LEU 71 9.091% * 0.0206% (0.24 1.0 1.00 0.02 4.21) = 0.021%
Peak 574 (1.75, 1.94, 42.84 ppm):
7 chemical-shift based assignments, quality = 0.908, support = 5.37, residual support = 149.0:
O T HB3 LEU 71 - HB2 LEU 71 14.286% * 51.3118% (0.95 10.0 10.00 5.05 150.38) = 51.312% kept
O QD1 LEU 71 - HB2 LEU 71 14.286% * 47.7897% (0.88 10.0 1.00 5.81 150.38) = 47.790% kept
QB ARG+ 78 - HB2 LEU 71 14.286% * 0.5194% (0.92 1.0 1.00 0.21 1.04) = 0.519%
HD2 LYS+ 34 - HB2 LEU 71 14.286% * 0.2724% (0.94 1.0 1.00 0.11 0.02) = 0.272%
QB LYS+ 109 - HB2 LEU 71 14.286% * 0.0490% (0.90 1.0 1.00 0.02 0.02) = 0.049%
HB2 LEU 37 - HB2 LEU 71 14.286% * 0.0449% (0.83 1.0 1.00 0.02 0.02) = 0.045%
HB2 LEU 61 - HB2 LEU 71 14.286% * 0.0129% (0.24 1.0 1.00 0.02 1.15) = 0.013%
Peak 575 (1.06, 1.94, 42.84 ppm):
4 chemical-shift based assignments, quality = 0.948, support = 5.9, residual support = 129.5:
O T QD2 LEU 71 - HB2 LEU 71 25.000% * 85.6263% (0.95 10.0 10.00 6.35 150.38) = 85.626% kept
QG2 THR 10 - HB2 LEU 71 25.000% * 13.9829% (0.94 1.0 1.00 3.32 5.44) = 13.983% kept
QB ALA 81 - HB2 LEU 71 25.000% * 0.3051% (0.66 1.0 1.00 0.10 0.02) = 0.305%
HB3 LEU 50 - HB2 LEU 71 25.000% * 0.0856% (0.95 1.0 1.00 0.02 0.02) = 0.086%
Peak 576 (0.83, 1.94, 42.84 ppm):
11 chemical-shift based assignments, quality = 0.897, support = 5.85, residual support = 132.2:
O T HG LEU 71 - HB2 LEU 71 9.091% * 87.4494% (0.94 10.0 10.00 6.29 150.38) = 87.449% kept
QG2 THR 10 - HB2 LEU 71 9.091% * 10.0008% (0.64 1.0 1.00 3.32 5.44) = 10.001% kept
QG2 VAL 39 - HB2 LEU 71 9.091% * 2.1540% (0.62 1.0 1.00 0.75 7.47) = 2.154% kept
QG2 ILE 79 - HB2 LEU 71 9.091% * 0.0800% (0.86 1.0 1.00 0.02 0.27) = 0.080%
QG2 VAL 84 - HB2 LEU 71 9.091% * 0.0774% (0.83 1.0 1.00 0.02 0.02) = 0.077%
QG2 ILE 9 - HB2 LEU 71 9.091% * 0.0541% (0.58 1.0 1.00 0.02 0.02) = 0.054%
QG1 VAL 84 - HB2 LEU 71 9.091% * 0.0505% (0.54 1.0 1.00 0.02 0.02) = 0.051%
QD2 LEU 61 - HB2 LEU 71 9.091% * 0.0505% (0.54 1.0 1.00 0.02 1.15) = 0.051%
QD1 ILE 9 - HB2 LEU 71 9.091% * 0.0434% (0.47 1.0 1.00 0.02 0.02) = 0.043%
QD1 LEU 68 - HB2 LEU 71 9.091% * 0.0222% (0.24 1.0 1.00 0.02 4.21) = 0.022%
QD2 LEU 37 - HB2 LEU 71 9.091% * 0.0177% (0.19 1.0 1.00 0.02 0.02) = 0.018%
Peak 577 (1.94, 1.75, 42.84 ppm):
7 chemical-shift based assignments, quality = 0.937, support = 4.93, residual support = 146.0:
O T HB2 LEU 71 - HB3 LEU 71 14.286% * 97.1058% (0.95 10.0 10.00 5.05 150.38) = 97.106% kept
HB2 MET 46 - HB3 LEU 71 14.286% * 1.5492% (0.50 1.0 1.00 0.61 0.47) = 1.549% kept
HB3 GLU- 36 - HB3 LEU 71 14.286% * 1.1836% (0.24 1.0 1.00 0.98 1.16) = 1.184% kept
HB3 GLU- 19 - HB3 LEU 71 14.286% * 0.0813% (0.80 1.0 1.00 0.02 0.02) = 0.081%
HB3 GLN 56 - HB3 LEU 71 14.286% * 0.0365% (0.36 1.0 1.00 0.02 0.85) = 0.037%
HG3 PRO 23 - HB3 LEU 71 14.286% * 0.0243% (0.24 1.0 1.00 0.02 0.02) = 0.024%
QB GLU- 94 - HB3 LEU 71 14.286% * 0.0193% (0.19 1.0 1.00 0.02 0.02) = 0.019%
Peak 578 (4.25, 1.94, 42.84 ppm):
9 chemical-shift based assignments, quality = 0.864, support = 5.59, residual support = 143.3:
O HA LEU 71 - HB2 LEU 71 11.111% * 95.2483% (0.88 10.0 5.84 150.38) = 95.248% kept
HA LEU 35 - HB2 LEU 71 11.111% * 2.1021% (0.36 1.0 1.09 1.86) = 2.102% kept
HA MET 26 - HB2 LEU 71 11.111% * 1.6821% (0.92 1.0 0.34 0.02) = 1.682% kept
HA GLU- 94 - HB2 LEU 71 11.111% * 0.7855% (0.92 1.0 0.16 0.02) = 0.785%
HA GLU- 101 - HB2 LEU 71 11.111% * 0.0709% (0.66 1.0 0.02 0.02) = 0.071%
HA GLU- 3 - HB2 LEU 71 11.111% * 0.0387% (0.36 1.0 0.02 0.02) = 0.039%
HA ALA 116 - HB2 LEU 71 11.111% * 0.0287% (0.27 1.0 0.02 0.02) = 0.029%
HB THR 62 - HB2 LEU 71 11.111% * 0.0257% (0.24 1.0 0.02 3.82) = 0.026%
HB THR 85 - HB2 LEU 71 11.111% * 0.0181% (0.17 1.0 0.02 0.02) = 0.018%
Peak 579 (4.25, 1.75, 42.84 ppm):
8 chemical-shift based assignments, quality = 0.918, support = 5.49, residual support = 142.8:
O HA LEU 71 - HB3 LEU 71 12.500% * 94.9358% (0.94 10.0 5.73 150.38) = 94.936% kept
HA LEU 35 - HB3 LEU 71 12.500% * 3.4564% (0.47 1.0 1.47 1.86) = 3.456% kept
HA MET 26 - HB3 LEU 71 12.500% * 1.3870% (0.86 1.0 0.32 0.02) = 1.387% kept
HA GLU- 94 - HB3 LEU 71 12.500% * 0.0869% (0.86 1.0 0.02 0.02) = 0.087%
HA GLU- 101 - HB3 LEU 71 12.500% * 0.0548% (0.54 1.0 0.02 0.02) = 0.055%
HB THR 62 - HB3 LEU 71 12.500% * 0.0330% (0.33 1.0 0.02 3.82) = 0.033%
HA GLU- 3 - HB3 LEU 71 12.500% * 0.0269% (0.27 1.0 0.02 0.02) = 0.027%
HA ALA 116 - HB3 LEU 71 12.500% * 0.0192% (0.19 1.0 0.02 0.02) = 0.019%
Peak 580 (0.83, 0.83, 28.28 ppm):
1 diagonal assignment:
* HG LEU 71 - HG LEU 71 (0.99) kept
Peak 581 (1.05, 0.83, 28.28 ppm):
4 chemical-shift based assignments, quality = 0.967, support = 4.65, residual support = 77.6:
O T QD2 LEU 71 - HG LEU 71 25.000% * 49.8428% (0.98 10.0 10.00 6.30 150.38) = 49.843% kept
T QG2 THR 10 - HG LEU 71 25.000% * 49.4239% (0.97 1.0 10.00 3.04 5.44) = 49.424% kept
T HB3 LEU 50 - HG LEU 71 25.000% * 0.4984% (0.98 1.0 10.00 0.02 0.02) = 0.498%
QB ALA 81 - HG LEU 71 25.000% * 0.2349% (0.56 1.0 1.00 0.17 0.02) = 0.235%
Peak 582 (1.75, 0.83, 28.28 ppm):
9 chemical-shift based assignments, quality = 0.942, support = 5.72, residual support = 148.7:
O T HB3 LEU 71 - HG LEU 71 11.111% * 49.4307% (0.95 10.0 10.00 6.01 150.38) = 49.431% kept
O T QD1 LEU 71 - HG LEU 71 11.111% * 49.4307% (0.95 10.0 10.00 5.56 150.38) = 49.431% kept
HD2 LYS+ 34 - HG LEU 71 11.111% * 0.4525% (0.93 1.0 1.00 0.19 0.02) = 0.452%
T HB2 LEU 37 - HG LEU 71 11.111% * 0.4101% (0.79 1.0 10.00 0.02 0.02) = 0.410%
T HB2 LEU 61 - HG LEU 71 11.111% * 0.1581% (0.30 1.0 10.00 0.02 1.15) = 0.158%
QB ARG+ 78 - HG LEU 71 11.111% * 0.0508% (0.98 1.0 1.00 0.02 1.04) = 0.051%
QB LYS+ 109 - HG LEU 71 11.111% * 0.0502% (0.97 1.0 1.00 0.02 0.02) = 0.050%
HD2 LYS+ 20 - HG LEU 71 11.111% * 0.0090% (0.17 1.0 1.00 0.02 0.02) = 0.009%
HB3 LYS+ 66 - HG LEU 71 11.111% * 0.0079% (0.15 1.0 1.00 0.02 17.02) = 0.008%
Peak 583 (1.94, 0.83, 28.28 ppm):
7 chemical-shift based assignments, quality = 0.876, support = 5.04, residual support = 114.5:
O T HB2 LEU 71 - HG LEU 71 14.286% * 76.0721% (0.98 10.0 10.00 6.29 150.38) = 76.072% kept
T HB2 MET 46 - HG LEU 71 14.286% * 23.5722% (0.56 1.0 10.00 1.08 0.47) = 23.572% kept
HB3 GLU- 19 - HG LEU 71 14.286% * 0.2733% (0.79 1.0 1.00 0.09 0.02) = 0.273%
HB3 GLN 56 - HG LEU 71 14.286% * 0.0262% (0.34 1.0 1.00 0.02 0.85) = 0.026%
HB3 GLU- 36 - HG LEU 71 14.286% * 0.0213% (0.27 1.0 1.00 0.02 1.16) = 0.021%
HG3 PRO 23 - HG LEU 71 14.286% * 0.0213% (0.27 1.0 1.00 0.02 0.02) = 0.021%
QB GLU- 94 - HG LEU 71 14.286% * 0.0134% (0.17 1.0 1.00 0.02 0.02) = 0.013%
Peak 584 (4.25, 0.83, 28.28 ppm):
8 chemical-shift based assignments, quality = 0.938, support = 5.76, residual support = 140.2:
O HA LEU 71 - HG LEU 71 12.500% * 93.1329% (0.97 10.0 6.10 150.38) = 93.133% kept
HA LEU 35 - HG LEU 71 12.500% * 3.8554% (0.48 1.0 1.67 1.86) = 3.855% kept
HA MET 26 - HG LEU 71 12.500% * 1.5008% (0.89 1.0 0.35 0.02) = 1.501% kept
HB THR 62 - HG LEU 71 12.500% * 1.3267% (0.34 1.0 0.82 3.82) = 1.327% kept
HA GLU- 94 - HG LEU 71 12.500% * 0.0852% (0.89 1.0 0.02 0.02) = 0.085%
HA GLU- 101 - HG LEU 71 12.500% * 0.0538% (0.56 1.0 0.02 0.02) = 0.054%
HA GLU- 3 - HG LEU 71 12.500% * 0.0264% (0.27 1.0 0.02 0.02) = 0.026%
HA ALA 116 - HG LEU 71 12.500% * 0.0188% (0.20 1.0 0.02 0.02) = 0.019%
Peak 585 (1.06, 1.06, 23.75 ppm):
1 diagonal assignment:
* QD2 LEU 71 - QD2 LEU 71 (0.99) kept
Peak 586 (0.83, 1.06, 23.75 ppm):
11 chemical-shift based assignments, quality = 0.817, support = 5.07, residual support = 111.2:
O T HG LEU 71 - QD2 LEU 71 9.091% * 73.2076% (0.98 10.0 10.00 6.30 150.38) = 73.208% kept
T QD1 LEU 68 - QD2 LEU 71 9.091% * 15.6825% (0.27 1.0 10.00 1.53 4.21) = 15.682% kept
QG2 THR 10 - QD2 LEU 71 9.091% * 6.9435% (0.67 1.0 1.00 2.78 5.44) = 6.943% kept
QD2 LEU 61 - QD2 LEU 71 9.091% * 2.3379% (0.52 1.0 1.00 1.20 1.15) = 2.338% kept
QG2 ILE 79 - QD2 LEU 71 9.091% * 0.8503% (0.91 1.0 1.00 0.25 0.27) = 0.850%
QG2 ILE 9 - QD2 LEU 71 9.091% * 0.5051% (0.64 1.0 1.00 0.21 0.02) = 0.505%
QD1 ILE 9 - QD2 LEU 71 9.091% * 0.2948% (0.52 1.0 1.00 0.15 0.02) = 0.295%
QG2 VAL 84 - QD2 LEU 71 9.091% * 0.0662% (0.88 1.0 1.00 0.02 0.02) = 0.066%
QG2 VAL 39 - QD2 LEU 71 9.091% * 0.0507% (0.68 1.0 1.00 0.02 7.47) = 0.051%
QG1 VAL 84 - QD2 LEU 71 9.091% * 0.0448% (0.60 1.0 1.00 0.02 0.02) = 0.045%
QD2 LEU 37 - QD2 LEU 71 9.091% * 0.0164% (0.22 1.0 1.00 0.02 0.02) = 0.016%
Peak 587 (1.75, 1.06, 23.75 ppm):
8 chemical-shift based assignments, quality = 0.947, support = 5.81, residual support = 148.4:
O T HB3 LEU 71 - QD2 LEU 71 12.500% * 50.2208% (0.97 10.0 10.00 6.08 150.38) = 50.221% kept
O T QD1 LEU 71 - QD2 LEU 71 12.500% * 48.4665% (0.93 10.0 10.00 5.69 150.38) = 48.467% kept
HD2 LYS+ 34 - QD2 LEU 71 12.500% * 1.0025% (0.95 1.0 1.00 0.41 0.02) = 1.002% kept
QB ARG+ 78 - QD2 LEU 71 12.500% * 0.1958% (0.97 1.0 1.00 0.08 1.04) = 0.196%
QB LYS+ 109 - QD2 LEU 71 12.500% * 0.0494% (0.95 1.0 1.00 0.02 0.02) = 0.049%
HB2 LEU 37 - QD2 LEU 71 12.500% * 0.0428% (0.82 1.0 1.00 0.02 0.02) = 0.043%
HB2 LEU 61 - QD2 LEU 71 12.500% * 0.0142% (0.27 1.0 1.00 0.02 1.15) = 0.014%
HD2 LYS+ 20 - QD2 LEU 71 12.500% * 0.0079% (0.15 1.0 1.00 0.02 0.02) = 0.008%
Peak 588 (1.93, 1.06, 23.75 ppm):
7 chemical-shift based assignments, quality = 0.679, support = 5.54, residual support = 105.4:
O T HB2 LEU 71 - QD2 LEU 71 14.286% * 66.4017% (0.82 10.0 10.00 6.35 150.38) = 66.402% kept
T HB2 LYS+ 66 - QD2 LEU 71 14.286% * 32.6823% (0.41 1.0 10.00 4.03 17.02) = 32.682% kept
HB2 MET 46 - QD2 LEU 71 14.286% * 0.7164% (0.20 1.0 1.00 0.91 0.47) = 0.716%
HB3 GLU- 19 - QD2 LEU 71 14.286% * 0.0793% (0.98 1.0 1.00 0.02 0.02) = 0.079%
HB3 GLN 56 - QD2 LEU 71 14.286% * 0.0608% (0.75 1.0 1.00 0.02 0.85) = 0.061%
QB GLU- 94 - QD2 LEU 71 14.286% * 0.0418% (0.52 1.0 1.00 0.02 0.02) = 0.042%
HB3 LYS+ 33 - QD2 LEU 71 14.286% * 0.0177% (0.22 1.0 1.00 0.02 1.91) = 0.018%
Peak 590 (4.25, 1.06, 23.75 ppm):
9 chemical-shift based assignments, quality = 0.762, support = 5.1, residual support = 119.0:
T HA LEU 71 - QD2 LEU 71 11.111% * 78.8939% (0.88 10.00 6.15 150.38) = 78.894% kept
T HA LEU 35 - QD2 LEU 71 11.111% * 17.9010% (0.34 10.00 1.19 1.86) = 17.901% kept
HB THR 62 - QD2 LEU 71 11.111% * 1.8663% (0.22 1.00 1.91 3.82) = 1.866% kept
T HA MET 26 - QD2 LEU 71 11.111% * 0.8623% (0.97 10.00 0.02 0.02) = 0.862%
HA GLU- 94 - QD2 LEU 71 11.111% * 0.3320% (0.97 1.00 0.08 0.02) = 0.332%
HA GLU- 101 - QD2 LEU 71 11.111% * 0.0639% (0.72 1.00 0.02 0.02) = 0.064%
HA GLU- 3 - QD2 LEU 71 11.111% * 0.0362% (0.41 1.00 0.02 0.02) = 0.036%
HA ALA 116 - QD2 LEU 71 11.111% * 0.0272% (0.30 1.00 0.02 0.02) = 0.027%
HB THR 85 - QD2 LEU 71 11.111% * 0.0174% (0.20 1.00 0.02 0.02) = 0.017%
Peak 591 (1.76, 1.76, 26.66 ppm):
1 diagonal assignment:
* QD1 LEU 71 - QD1 LEU 71 (1.00) kept
Peak 592 (1.06, 1.76, 26.66 ppm):
4 chemical-shift based assignments, quality = 0.979, support = 5.21, residual support = 129.0:
O T QD2 LEU 71 - QD1 LEU 71 25.000% * 85.3132% (0.98 10.0 10.00 5.69 150.38) = 85.313% kept
QG2 THR 10 - QD1 LEU 71 25.000% * 12.1138% (0.98 1.0 1.00 2.85 5.44) = 12.114% kept
HB3 LEU 50 - QD1 LEU 71 25.000% * 2.5064% (0.98 1.0 1.00 0.59 0.02) = 2.506% kept
QB ALA 81 - QD1 LEU 71 25.000% * 0.0665% (0.76 1.0 1.00 0.02 0.02) = 0.067%
Peak 593 (0.83, 1.76, 26.66 ppm):
11 chemical-shift based assignments, quality = 0.914, support = 5.04, residual support = 129.7:
O T HG LEU 71 - QD1 LEU 71 9.091% * 85.8719% (0.98 10.0 10.00 5.56 150.38) = 85.872% kept
QG2 THR 10 - QD1 LEU 71 9.091% * 8.4049% (0.67 1.0 1.00 2.85 5.44) = 8.405% kept
T QD2 LEU 37 - QD1 LEU 71 9.091% * 4.1877% (0.20 1.0 10.00 0.48 0.02) = 4.188% kept
QG2 VAL 39 - QD1 LEU 71 9.091% * 1.1641% (0.65 1.0 1.00 0.41 7.47) = 1.164% kept
QG2 ILE 79 - QD1 LEU 71 9.091% * 0.0786% (0.90 1.0 1.00 0.02 0.27) = 0.079%
QG2 VAL 84 - QD1 LEU 71 9.091% * 0.0760% (0.87 1.0 1.00 0.02 0.02) = 0.076%
QG2 ILE 9 - QD1 LEU 71 9.091% * 0.0531% (0.61 1.0 1.00 0.02 0.02) = 0.053%
QG1 VAL 84 - QD1 LEU 71 9.091% * 0.0496% (0.57 1.0 1.00 0.02 0.02) = 0.050%
QD2 LEU 61 - QD1 LEU 71 9.091% * 0.0496% (0.57 1.0 1.00 0.02 1.15) = 0.050%
QD1 ILE 9 - QD1 LEU 71 9.091% * 0.0426% (0.49 1.0 1.00 0.02 0.02) = 0.043%
QD1 LEU 68 - QD1 LEU 71 9.091% * 0.0218% (0.25 1.0 1.00 0.02 4.21) = 0.022%
Peak 594 (4.25, 1.76, 26.66 ppm):
8 chemical-shift based assignments, quality = 0.925, support = 4.75, residual support = 120.7:
HA LEU 71 - QD1 LEU 71 12.500% * 80.0844% (1.00 5.56 150.38) = 80.084% kept
HA LEU 35 - QD1 LEU 71 12.500% * 15.6202% (0.61 1.79 1.86) = 15.620% kept
HA MET 26 - QD1 LEU 71 12.500% * 3.6996% (0.80 0.32 0.02) = 3.700% kept
HA GLU- 94 - QD1 LEU 71 12.500% * 0.2305% (0.80 0.02 0.02) = 0.230%
HA GLU- 101 - QD1 LEU 71 12.500% * 0.1290% (0.45 0.02 0.02) = 0.129%
HB THR 62 - QD1 LEU 71 12.500% * 0.1290% (0.45 0.02 3.82) = 0.129%
HA GLU- 3 - QD1 LEU 71 12.500% * 0.0570% (0.20 0.02 0.02) = 0.057%
HA THR 111 - QD1 LEU 71 12.500% * 0.0504% (0.18 0.02 0.02) = 0.050%
Peak 595 (3.87, 3.87, 58.37 ppm):
1 diagonal assignment:
* HA LEU 68 - HA LEU 68 (0.60) kept
Peak 596 (0.85, 3.87, 58.37 ppm):
13 chemical-shift based assignments, quality = 0.53, support = 3.14, residual support = 52.7:
T QD1 LEU 68 - HA LEU 68 7.692% * 34.9991% (0.69 10.00 6.02 148.15) = 34.999% kept
T QG1 VAL 84 - HA LEU 68 7.692% * 16.4333% (0.57 10.00 1.12 0.72) = 16.433% kept
T QG2 THR 10 - HA LEU 68 7.692% * 14.7586% (0.51 10.00 1.13 0.60) = 14.759% kept
T HG LEU 71 - HA LEU 68 7.692% * 11.9385% (0.23 10.00 4.10 4.21) = 11.938% kept
T QG2 VAL 84 - HA LEU 68 7.692% * 11.2664% (0.36 10.00 1.22 0.72) = 11.266% kept
T QD1 LEU 50 - HA LEU 68 7.692% * 7.9439% (0.55 10.00 0.57 0.80) = 7.944% kept
T QD1 LEU 7 - HA LEU 68 7.692% * 2.1408% (0.39 10.00 0.22 0.48) = 2.141% kept
T QG2 VAL 39 - HA LEU 68 7.692% * 0.2675% (0.52 10.00 0.02 0.02) = 0.267%
QD2 LEU 37 - HA LEU 68 7.692% * 0.1693% (0.68 1.00 0.10 0.55) = 0.169%
QD1 ILE 9 - HA LEU 68 7.692% * 0.0314% (0.62 1.00 0.02 0.02) = 0.031%
QG2 ILE 9 - HA LEU 68 7.692% * 0.0280% (0.55 1.00 0.02 0.02) = 0.028%
QG2 ILE 79 - HA LEU 68 7.692% * 0.0170% (0.33 1.00 0.02 0.02) = 0.017%
QG1 VAL 114 - HA LEU 68 7.692% * 0.0061% (0.12 1.00 0.02 0.02) = 0.006%
Peak 597 (0.60, 3.87, 58.37 ppm):
4 chemical-shift based assignments, quality = 0.594, support = 5.29, residual support = 128.2:
T QD2 LEU 68 - HA LEU 68 25.000% * 86.0086% (0.65 10.00 5.89 148.15) = 86.009% kept
T QG2 THR 10 - HA LEU 68 25.000% * 7.0381% (0.09 10.00 1.13 0.60) = 7.038% kept
QD1 LEU 35 - HA LEU 68 25.000% * 3.6619% (0.67 1.00 0.82 0.34) = 3.662% kept
QB ALA 24 - HA LEU 68 25.000% * 3.2915% (0.15 1.00 3.25 21.68) = 3.291% kept
Peak 598 (1.12, 3.87, 58.37 ppm):
9 chemical-shift based assignments, quality = 0.564, support = 3.82, residual support = 84.7:
O T HB3 LEU 68 - HA LEU 68 11.111% * 56.9029% (0.60 10.0 10.00 5.96 148.15) = 56.903% kept
T QG2 THR 10 - HA LEU 68 11.111% * 32.6996% (0.60 1.0 10.00 1.13 0.60) = 32.700% kept
T QG2 THR 11 - HA LEU 68 11.111% * 9.2555% (0.31 1.0 10.00 0.63 1.73) = 9.256% kept
QG2 THR 14 - HA LEU 68 11.111% * 0.9027% (0.65 1.0 1.00 0.29 0.02) = 0.903%
HB3 LYS+ 20 - HA LEU 68 11.111% * 0.0656% (0.69 1.0 1.00 0.02 0.29) = 0.066%
QG2 THR 2 - HA LEU 68 11.111% * 0.0633% (0.66 1.0 1.00 0.02 0.02) = 0.063%
HG3 ARG+ 78 - HA LEU 68 11.111% * 0.0569% (0.60 1.0 1.00 0.02 0.02) = 0.057%
HG3 LYS+ 20 - HA LEU 68 11.111% * 0.0371% (0.39 1.0 1.00 0.02 0.29) = 0.037%
HG3 LYS+ 32 - HA LEU 68 11.111% * 0.0164% (0.17 1.0 1.00 0.02 0.02) = 0.016%
Peak 599 (2.19, 3.87, 58.37 ppm):
12 chemical-shift based assignments, quality = 0.674, support = 5.72, residual support = 146.9:
O T HB2 LEU 68 - HA LEU 68 8.333% * 50.0902% (0.69 10.0 10.00 5.91 148.15) = 50.090% kept
O T HG LEU 68 - HA LEU 68 8.333% * 49.0983% (0.67 10.0 10.00 5.62 148.15) = 49.098% kept
HB2 MET 26 - HA LEU 68 8.333% * 0.3038% (0.67 1.0 1.00 0.12 9.90) = 0.304%
QG GLU- 89 - HA LEU 68 8.333% * 0.2353% (0.67 1.0 1.00 0.10 3.18) = 0.235%
HG3 GLU- 19 - HA LEU 68 8.333% * 0.0501% (0.69 1.0 1.00 0.02 0.02) = 0.050%
QG GLU- 101 - HA LEU 68 8.333% * 0.0491% (0.67 1.0 1.00 0.02 0.02) = 0.049%
HG2 GLU- 3 - HA LEU 68 8.333% * 0.0474% (0.65 1.0 1.00 0.02 0.02) = 0.047%
QG GLU- 98 - HA LEU 68 8.333% * 0.0474% (0.65 1.0 1.00 0.02 0.02) = 0.047%
HB2 GLU- 36 - HA LEU 68 8.333% * 0.0304% (0.42 1.0 1.00 0.02 0.36) = 0.030%
HG3 GLU- 36 - HA LEU 68 8.333% * 0.0225% (0.31 1.0 1.00 0.02 0.36) = 0.022%
HB ILE 48 - HA LEU 68 8.333% * 0.0188% (0.26 1.0 1.00 0.02 0.02) = 0.019%
HG2 PRO 23 - HA LEU 68 8.333% * 0.0068% (0.09 1.0 1.00 0.02 0.32) = 0.007%
Peak 600 (2.19, 2.19, 26.01 ppm):
1 diagonal assignment:
* HG LEU 68 - HG LEU 68 (0.61) kept
Peak 601 (3.87, 2.19, 26.01 ppm):
10 chemical-shift based assignments, quality = 0.578, support = 5.24, residual support = 126.1:
O T HA LEU 68 - HG LEU 68 10.000% * 80.6513% (0.58 10.0 10.00 5.62 148.15) = 80.651% kept
HB3 SER 67 - HG LEU 68 10.000% * 17.2223% (0.60 1.0 1.00 4.08 38.48) = 17.222% kept
HB THR 41 - HG LEU 68 10.000% * 1.7182% (0.55 1.0 1.00 0.45 0.02) = 1.718% kept
HA1 GLY 108 - HG LEU 68 10.000% * 0.0853% (0.61 1.0 1.00 0.02 0.02) = 0.085%
HB3 SER 45 - HG LEU 68 10.000% * 0.0807% (0.58 1.0 1.00 0.02 0.02) = 0.081%
HA VAL 39 - HG LEU 68 10.000% * 0.0807% (0.58 1.0 1.00 0.02 0.02) = 0.081%
QB SER 95 - HG LEU 68 10.000% * 0.0765% (0.55 1.0 1.00 0.02 0.02) = 0.076%
HA LYS+ 33 - HG LEU 68 10.000% * 0.0382% (0.27 1.0 1.00 0.02 0.02) = 0.038%
HA VAL 38 - HG LEU 68 10.000% * 0.0320% (0.23 1.0 1.00 0.02 0.02) = 0.032%
HD2 PRO 17 - HG LEU 68 10.000% * 0.0149% (0.11 1.0 1.00 0.02 0.24) = 0.015%
Peak 603 (3.87, 0.85, 26.01 ppm):
30 chemical-shift based assignments, quality = 0.925, support = 5.54, residual support = 123.9:
T HA LEU 68 - QD1 LEU 68 3.333% * 78.9819% (0.95 10.00 6.02 148.15) = 78.982% kept
HB3 SER 67 - QD1 LEU 68 3.333% * 17.9926% (0.99 1.00 4.35 38.48) = 17.993% kept
T HA VAL 39 - QD1 LEU 68 3.333% * 0.7898% (0.95 10.00 0.02 0.02) = 0.790%
T HB THR 41 - QD1 LEU 68 3.333% * 0.7488% (0.90 10.00 0.02 0.02) = 0.749%
T HB3 SER 45 - QD1 LEU 50 3.333% * 0.1717% (0.21 10.00 0.02 0.02) = 0.172%
T HA LEU 68 - QD1 LEU 50 3.333% * 0.1717% (0.21 10.00 0.02 0.80) = 0.172%
T HA VAL 39 - QD1 LEU 50 3.333% * 0.1717% (0.21 10.00 0.02 0.02) = 0.172%
T HB THR 41 - QD1 LEU 50 3.333% * 0.1627% (0.19 10.00 0.02 0.02) = 0.163%
T HB3 SER 45 - QD1 LEU 7 3.333% * 0.1204% (0.14 10.00 0.02 0.02) = 0.120%
T HA LEU 68 - QD1 LEU 7 3.333% * 0.1204% (0.14 10.00 0.02 0.48) = 0.120%
HA1 GLY 108 - QD1 LEU 68 3.333% * 0.0835% (1.00 1.00 0.02 0.02) = 0.083%
HB3 SER 45 - QD1 LEU 68 3.333% * 0.0790% (0.95 1.00 0.02 0.02) = 0.079%
QB SER 95 - QD1 LEU 68 3.333% * 0.0749% (0.90 1.00 0.02 0.02) = 0.075%
T HA VAL 38 - QD1 LEU 50 3.333% * 0.0681% (0.08 10.00 0.02 0.02) = 0.068%
T HA VAL 38 - QD1 LEU 7 3.333% * 0.0478% (0.06 10.00 0.02 0.02) = 0.048%
HA LYS+ 33 - QD1 LEU 68 3.333% * 0.0374% (0.45 1.00 0.02 0.02) = 0.037%
HA VAL 38 - QD1 LEU 68 3.333% * 0.0313% (0.38 1.00 0.02 0.02) = 0.031%
HA1 GLY 108 - QD1 LEU 50 3.333% * 0.0181% (0.22 1.00 0.02 0.02) = 0.018%
HB3 SER 67 - QD1 LEU 50 3.333% * 0.0180% (0.22 1.00 0.02 0.02) = 0.018%
QB SER 95 - QD1 LEU 50 3.333% * 0.0163% (0.19 1.00 0.02 0.02) = 0.016%
HD2 PRO 17 - QD1 LEU 68 3.333% * 0.0146% (0.18 1.00 0.02 0.24) = 0.015%
HA1 GLY 108 - QD1 LEU 7 3.333% * 0.0127% (0.15 1.00 0.02 0.02) = 0.013%
HB3 SER 67 - QD1 LEU 7 3.333% * 0.0126% (0.15 1.00 0.02 0.02) = 0.013%
HA VAL 39 - QD1 LEU 7 3.333% * 0.0120% (0.14 1.00 0.02 0.02) = 0.012%
QB SER 95 - QD1 LEU 7 3.333% * 0.0114% (0.14 1.00 0.02 0.02) = 0.011%
HB THR 41 - QD1 LEU 7 3.333% * 0.0114% (0.14 1.00 0.02 0.02) = 0.011%
HA LYS+ 33 - QD1 LEU 50 3.333% * 0.0081% (0.10 1.00 0.02 0.02) = 0.008%
HA LYS+ 33 - QD1 LEU 7 3.333% * 0.0057% (0.07 1.00 0.02 1.03) = 0.006%
HD2 PRO 17 - QD1 LEU 50 3.333% * 0.0032% (0.04 1.00 0.02 0.02) = 0.003%
HD2 PRO 17 - QD1 LEU 7 3.333% * 0.0022% (0.03 1.00 0.02 0.02) = 0.002%
Peak 604 (2.19, 0.85, 26.01 ppm):
39 chemical-shift based assignments, quality = 0.86, support = 4.22, residual support = 104.0:
O T HG LEU 68 - QD1 LEU 68 2.564% * 35.7719% (0.95 10.0 10.00 5.47 148.15) = 35.772% kept
O T HB2 LEU 68 - QD1 LEU 68 2.564% * 32.8022% (0.87 10.0 10.00 5.83 148.15) = 32.802% kept
T HB2 MET 26 - QD1 LEU 68 2.564% * 23.6220% (0.95 1.0 10.00 1.32 9.90) = 23.622% kept
T HB2 LEU 68 - QD1 LEU 50 2.564% * 2.7282% (0.19 1.0 10.00 0.77 0.80) = 2.728% kept
T HG LEU 68 - QD1 LEU 50 2.564% * 2.3706% (0.21 1.0 10.00 0.61 0.80) = 2.371% kept
T HB2 MET 26 - QD1 LEU 50 2.564% * 1.7089% (0.21 1.0 10.00 0.44 1.41) = 1.709% kept
QG GLU- 89 - QD1 LEU 68 2.564% * 0.6118% (0.95 1.0 1.00 0.34 3.18) = 0.612%
T HG LEU 68 - QD1 LEU 7 2.564% * 0.0545% (0.14 1.0 10.00 0.02 0.48) = 0.055%
T HB2 LEU 68 - QD1 LEU 7 2.564% * 0.0500% (0.13 1.0 10.00 0.02 0.48) = 0.050%
HG2 GLU- 3 - QD1 LEU 68 2.564% * 0.0371% (0.98 1.0 1.00 0.02 0.02) = 0.037%
HG3 GLU- 19 - QD1 LEU 68 2.564% * 0.0328% (0.87 1.0 1.00 0.02 0.02) = 0.033%
HG3 GLU- 36 - QD1 LEU 68 2.564% * 0.0289% (0.76 1.0 1.00 0.02 0.36) = 0.029%
QG GLU- 101 - QD1 LEU 68 2.564% * 0.0289% (0.76 1.0 1.00 0.02 0.02) = 0.029%
QG GLU- 98 - QD1 LEU 68 2.564% * 0.0260% (0.69 1.0 1.00 0.02 0.02) = 0.026%
HG2 PRO 23 - QD1 LEU 68 2.564% * 0.0129% (0.34 1.0 1.00 0.02 0.32) = 0.013%
HB2 GLU- 36 - QD1 LEU 68 2.564% * 0.0117% (0.31 1.0 1.00 0.02 0.36) = 0.012%
HG2 GLU- 3 - QD1 LEU 50 2.564% * 0.0081% (0.21 1.0 1.00 0.02 0.02) = 0.008%
QG GLU- 89 - QD1 LEU 50 2.564% * 0.0078% (0.21 1.0 1.00 0.02 0.02) = 0.008%
HG3 GLU- 19 - QD1 LEU 50 2.564% * 0.0071% (0.19 1.0 1.00 0.02 0.02) = 0.007%
HG2 GLN 49 - QD1 LEU 68 2.564% * 0.0066% (0.18 1.0 1.00 0.02 0.38) = 0.007%
HG3 GLU- 36 - QD1 LEU 50 2.564% * 0.0063% (0.17 1.0 1.00 0.02 0.02) = 0.006%
QG GLU- 101 - QD1 LEU 50 2.564% * 0.0063% (0.17 1.0 1.00 0.02 0.02) = 0.006%
HB ILE 48 - QD1 LEU 68 2.564% * 0.0058% (0.15 1.0 1.00 0.02 0.02) = 0.006%
HG2 GLU- 3 - QD1 LEU 7 2.564% * 0.0056% (0.15 1.0 1.00 0.02 0.02) = 0.006%
QG GLU- 98 - QD1 LEU 50 2.564% * 0.0056% (0.15 1.0 1.00 0.02 0.02) = 0.006%
HB2 MET 26 - QD1 LEU 7 2.564% * 0.0055% (0.14 1.0 1.00 0.02 0.02) = 0.005%
QG GLU- 89 - QD1 LEU 7 2.564% * 0.0055% (0.14 1.0 1.00 0.02 0.02) = 0.005%
HG3 GLU- 19 - QD1 LEU 7 2.564% * 0.0050% (0.13 1.0 1.00 0.02 0.02) = 0.005%
HG3 GLU- 36 - QD1 LEU 7 2.564% * 0.0044% (0.12 1.0 1.00 0.02 0.35) = 0.004%
QG GLU- 101 - QD1 LEU 7 2.564% * 0.0044% (0.12 1.0 1.00 0.02 0.02) = 0.004%
QG GLU- 98 - QD1 LEU 7 2.564% * 0.0040% (0.10 1.0 1.00 0.02 0.02) = 0.004%
HG2 PRO 23 - QD1 LEU 50 2.564% * 0.0028% (0.07 1.0 1.00 0.02 0.02) = 0.003%
HB2 GLU- 36 - QD1 LEU 50 2.564% * 0.0025% (0.07 1.0 1.00 0.02 0.02) = 0.003%
HG2 PRO 23 - QD1 LEU 7 2.564% * 0.0020% (0.05 1.0 1.00 0.02 0.02) = 0.002%
HB2 GLU- 36 - QD1 LEU 7 2.564% * 0.0018% (0.05 1.0 1.00 0.02 0.35) = 0.002%
HG2 GLN 49 - QD1 LEU 50 2.564% * 0.0014% (0.04 1.0 1.00 0.02 50.18) = 0.001%
HB ILE 48 - QD1 LEU 50 2.564% * 0.0013% (0.03 1.0 1.00 0.02 3.58) = 0.001%
HG2 GLN 49 - QD1 LEU 7 2.564% * 0.0010% (0.03 1.0 1.00 0.02 0.02) = 0.001%
HB ILE 48 - QD1 LEU 7 2.564% * 0.0009% (0.02 1.0 1.00 0.02 0.02) = 0.001%
Peak 605 (1.12, 2.19, 26.01 ppm):
9 chemical-shift based assignments, quality = 0.53, support = 5.1, residual support = 133.5:
O T HB3 LEU 68 - HG LEU 68 11.111% * 90.0676% (0.55 10.0 10.00 5.55 148.15) = 90.068% kept
QG2 THR 10 - HG LEU 68 11.111% * 3.6506% (0.54 1.0 1.00 0.83 0.60) = 3.651% kept
QG2 THR 11 - HG LEU 68 11.111% * 3.3903% (0.25 1.0 1.00 1.64 1.73) = 3.390% kept
HG3 LYS+ 32 - HG LEU 68 11.111% * 1.2984% (0.14 1.0 1.00 1.16 0.02) = 1.298% kept
QG2 THR 2 - HG LEU 68 11.111% * 1.2530% (0.60 1.0 1.00 0.25 0.02) = 1.253% kept
HB3 LYS+ 20 - HG LEU 68 11.111% * 0.1002% (0.61 1.0 1.00 0.02 0.29) = 0.100%
QG2 THR 14 - HG LEU 68 11.111% * 0.0969% (0.59 1.0 1.00 0.02 0.02) = 0.097%
HG3 ARG+ 78 - HG LEU 68 11.111% * 0.0901% (0.55 1.0 1.00 0.02 0.02) = 0.090%
HG3 LYS+ 20 - HG LEU 68 11.111% * 0.0528% (0.32 1.0 1.00 0.02 0.29) = 0.053%
Peak 606 (0.86, 2.19, 26.01 ppm):
13 chemical-shift based assignments, quality = 0.566, support = 4.14, residual support = 107.1:
O T QD1 LEU 68 - HG LEU 68 7.692% * 72.1143% (0.60 10.0 10.00 5.47 148.15) = 72.114% kept
T QD1 LEU 50 - HG LEU 68 7.692% * 19.2448% (0.53 1.0 10.00 0.61 0.80) = 19.245% kept
QG2 THR 10 - HG LEU 68 7.692% * 2.2592% (0.46 1.0 1.00 0.83 0.60) = 2.259% kept
HG LEU 71 - HG LEU 68 7.692% * 2.0771% (0.17 1.0 1.00 2.05 4.21) = 2.077% kept
QG1 VAL 84 - HG LEU 68 7.692% * 1.4543% (0.47 1.0 1.00 0.52 0.72) = 1.454% kept
QD2 LEU 37 - HG LEU 68 7.692% * 1.3073% (0.61 1.0 1.00 0.36 0.55) = 1.307% kept
QG2 VAL 84 - HG LEU 68 7.692% * 0.8626% (0.27 1.0 1.00 0.53 0.72) = 0.863%
T QD1 LEU 7 - HG LEU 68 7.692% * 0.4707% (0.39 1.0 10.00 0.02 0.48) = 0.471%
QD1 ILE 9 - HG LEU 68 7.692% * 0.0608% (0.51 1.0 1.00 0.02 0.02) = 0.061%
QG2 ILE 9 - HG LEU 68 7.692% * 0.0528% (0.44 1.0 1.00 0.02 0.02) = 0.053%
QG2 VAL 39 - HG LEU 68 7.692% * 0.0500% (0.42 1.0 1.00 0.02 0.02) = 0.050%
QG2 ILE 79 - HG LEU 68 7.692% * 0.0299% (0.25 1.0 1.00 0.02 0.02) = 0.030%
QG1 VAL 114 - HG LEU 68 7.692% * 0.0162% (0.14 1.0 1.00 0.02 0.02) = 0.016%
Peak 607 (0.60, 2.19, 26.01 ppm):
3 chemical-shift based assignments, quality = 0.507, support = 5.32, residual support = 126.2:
O T QD2 LEU 68 - HG LEU 68 33.333% * 82.7215% (0.59 10.0 10.00 5.58 148.15) = 82.721% kept
T QB ALA 24 - HG LEU 68 33.333% * 16.9630% (0.12 1.0 10.00 4.18 21.68) = 16.963% kept
QD1 LEU 35 - HG LEU 68 33.333% * 0.3155% (0.59 1.0 1.00 0.08 0.34) = 0.315%
Peak 608 (1.12, 0.85, 26.01 ppm):
27 chemical-shift based assignments, quality = 0.734, support = 3.62, residual support = 77.9:
O T HB3 LEU 68 - QD1 LEU 68 3.704% * 51.8232% (0.90 10.0 10.00 5.84 148.15) = 51.823% kept
T QG2 THR 10 - QD1 LEU 68 3.704% * 24.1873% (0.88 1.0 10.00 0.95 0.60) = 24.187% kept
T QG2 THR 10 - QD1 LEU 50 3.704% * 11.0228% (0.19 1.0 10.00 2.46 7.54) = 11.023% kept
T HB3 LEU 68 - QD1 LEU 50 3.704% * 4.2213% (0.19 1.0 10.00 0.75 0.80) = 4.221% kept
T QG2 THR 10 - QD1 LEU 7 3.704% * 3.6346% (0.13 1.0 10.00 0.94 1.13) = 3.635% kept
HB3 LYS+ 20 - QD1 LEU 68 3.704% * 1.7840% (1.00 1.0 1.00 0.62 0.29) = 1.784% kept
QG2 THR 11 - QD1 LEU 68 3.704% * 1.2553% (0.41 1.0 1.00 1.06 1.73) = 1.255% kept
T HB3 LEU 68 - QD1 LEU 7 3.704% * 0.9291% (0.14 1.0 10.00 0.24 0.48) = 0.929%
QG2 THR 14 - QD1 LEU 68 3.704% * 0.5870% (0.97 1.0 1.00 0.21 0.02) = 0.587%
T QG2 THR 11 - QD1 LEU 7 3.704% * 0.3005% (0.06 1.0 10.00 0.17 0.02) = 0.300%
QG2 THR 2 - QD1 LEU 68 3.704% * 0.0566% (0.98 1.0 1.00 0.02 0.02) = 0.057%
HG3 ARG+ 78 - QD1 LEU 68 3.704% * 0.0518% (0.90 1.0 1.00 0.02 0.02) = 0.052%
HG3 LYS+ 20 - QD1 LEU 68 3.704% * 0.0304% (0.53 1.0 1.00 0.02 0.29) = 0.030%
HG3 LYS+ 32 - QD1 LEU 68 3.704% * 0.0129% (0.22 1.0 1.00 0.02 0.02) = 0.013%
HB3 LYS+ 20 - QD1 LEU 50 3.704% * 0.0125% (0.22 1.0 1.00 0.02 0.02) = 0.013%
QG2 THR 2 - QD1 LEU 50 3.704% * 0.0123% (0.21 1.0 1.00 0.02 0.02) = 0.012%
QG2 THR 14 - QD1 LEU 50 3.704% * 0.0121% (0.21 1.0 1.00 0.02 0.25) = 0.012%
HG3 ARG+ 78 - QD1 LEU 50 3.704% * 0.0113% (0.19 1.0 1.00 0.02 6.13) = 0.011%
HB3 LYS+ 20 - QD1 LEU 7 3.704% * 0.0088% (0.15 1.0 1.00 0.02 10.46) = 0.009%
QG2 THR 2 - QD1 LEU 7 3.704% * 0.0086% (0.15 1.0 1.00 0.02 0.02) = 0.009%
QG2 THR 14 - QD1 LEU 7 3.704% * 0.0085% (0.15 1.0 1.00 0.02 0.02) = 0.009%
HG3 ARG+ 78 - QD1 LEU 7 3.704% * 0.0079% (0.14 1.0 1.00 0.02 1.04) = 0.008%
HG3 LYS+ 20 - QD1 LEU 50 3.704% * 0.0066% (0.11 1.0 1.00 0.02 0.02) = 0.007%
QG2 THR 11 - QD1 LEU 50 3.704% * 0.0052% (0.09 1.0 1.00 0.02 0.12) = 0.005%
HG3 LYS+ 20 - QD1 LEU 7 3.704% * 0.0046% (0.08 1.0 1.00 0.02 10.46) = 0.005%
HG3 LYS+ 32 - QD1 LEU 50 3.704% * 0.0028% (0.05 1.0 1.00 0.02 0.02) = 0.003%
HG3 LYS+ 32 - QD1 LEU 7 3.704% * 0.0020% (0.03 1.0 1.00 0.02 0.33) = 0.002%
Peak 609 (0.60, 0.85, 26.01 ppm):
9 chemical-shift based assignments, quality = 0.9, support = 5.51, residual support = 136.7:
O T QD2 LEU 68 - QD1 LEU 68 11.111% * 91.6100% (0.97 10.0 10.00 5.77 148.15) = 91.610% kept
QB ALA 24 - QD1 LEU 68 11.111% * 4.4487% (0.20 1.0 1.00 4.74 21.68) = 4.449% kept
T QD2 LEU 68 - QD1 LEU 50 11.111% * 3.4115% (0.21 1.0 10.00 0.34 0.80) = 3.411% kept
QD1 LEU 35 - QD1 LEU 68 11.111% * 0.3494% (0.97 1.0 1.00 0.08 0.34) = 0.349%
T QD2 LEU 68 - QD1 LEU 7 11.111% * 0.1396% (0.15 1.0 10.00 0.02 0.48) = 0.140%
QD1 LEU 35 - QD1 LEU 50 11.111% * 0.0199% (0.21 1.0 1.00 0.02 0.02) = 0.020%
QD1 LEU 35 - QD1 LEU 7 11.111% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.014%
QB ALA 24 - QD1 LEU 50 11.111% * 0.0041% (0.04 1.0 1.00 0.02 1.07) = 0.004%
QB ALA 24 - QD1 LEU 7 11.111% * 0.0029% (0.03 1.0 1.00 0.02 0.02) = 0.003%
Peak 614 (0.59, 0.59, 62.58 ppm):
1 diagonal assignment:
* QD2 LEU 68 - QD2 LEU 68 (1.00) kept
Peak 615 (0.85, 0.59, 62.58 ppm):
12 chemical-shift based assignments, quality = 0.873, support = 3.86, residual support = 89.9:
O T QD1 LEU 68 - QD2 LEU 68 8.333% * 60.4412% (0.99 10.0 10.00 5.77 148.15) = 60.441% kept
T QG2 THR 10 - QD2 LEU 68 8.333% * 25.1033% (0.74 1.0 10.00 1.11 0.60) = 25.103% kept
T QD1 LEU 50 - QD2 LEU 68 8.333% * 7.5874% (0.73 1.0 10.00 0.34 0.80) = 7.587% kept
HG LEU 71 - QD2 LEU 68 8.333% * 2.3870% (0.41 1.0 1.00 1.90 4.21) = 2.387% kept
QG1 VAL 84 - QD2 LEU 68 8.333% * 1.7453% (0.90 1.0 1.00 0.64 0.72) = 1.745% kept
QG2 VAL 84 - QD2 LEU 68 8.333% * 1.2247% (0.61 1.0 1.00 0.66 0.72) = 1.225% kept
QG2 ILE 9 - QD2 LEU 68 8.333% * 0.7451% (0.87 1.0 1.00 0.28 0.02) = 0.745%
QD2 LEU 37 - QD2 LEU 68 8.333% * 0.3259% (0.97 1.0 1.00 0.11 0.55) = 0.326%
T QD1 LEU 7 - QD2 LEU 68 8.333% * 0.2968% (0.49 1.0 10.00 0.02 0.48) = 0.297%
QD1 ILE 9 - QD2 LEU 68 8.333% * 0.0577% (0.95 1.0 1.00 0.02 0.02) = 0.058%
QG2 VAL 39 - QD2 LEU 68 8.333% * 0.0509% (0.84 1.0 1.00 0.02 0.02) = 0.051%
QG2 ILE 79 - QD2 LEU 68 8.333% * 0.0345% (0.57 1.0 1.00 0.02 0.02) = 0.035%
Peak 616 (1.12, 0.59, 62.58 ppm):
9 chemical-shift based assignments, quality = 0.897, support = 4.13, residual support = 95.7:
O T HB3 LEU 68 - QD2 LEU 68 11.111% * 64.4382% (0.92 10.0 10.00 5.81 148.15) = 64.438% kept
T QG2 THR 10 - QD2 LEU 68 11.111% * 34.0540% (0.88 1.0 10.00 1.11 0.60) = 34.054% kept
QG2 THR 11 - QD2 LEU 68 11.111% * 1.1888% (0.38 1.0 1.00 0.91 1.73) = 1.189% kept
QG2 THR 2 - QD2 LEU 68 11.111% * 0.0692% (0.99 1.0 1.00 0.02 0.02) = 0.069%
HB3 LYS+ 20 - QD2 LEU 68 11.111% * 0.0692% (0.99 1.0 1.00 0.02 0.29) = 0.069%
QG2 THR 14 - QD2 LEU 68 11.111% * 0.0684% (0.98 1.0 1.00 0.02 0.02) = 0.068%
HG3 ARG+ 78 - QD2 LEU 68 11.111% * 0.0644% (0.92 1.0 1.00 0.02 0.02) = 0.064%
HG3 LYS+ 20 - QD2 LEU 68 11.111% * 0.0340% (0.49 1.0 1.00 0.02 0.29) = 0.034%
HG3 LYS+ 32 - QD2 LEU 68 11.111% * 0.0138% (0.20 1.0 1.00 0.02 0.02) = 0.014%
Peak 617 (2.19, 0.59, 62.58 ppm):
12 chemical-shift based assignments, quality = 0.977, support = 5.6, residual support = 146.2:
O T HB2 LEU 68 - QD2 LEU 68 8.333% * 49.8308% (1.00 10.0 10.00 5.78 148.15) = 49.831% kept
O T HG LEU 68 - QD2 LEU 68 8.333% * 48.8441% (0.98 10.0 10.00 5.58 148.15) = 48.844% kept
HB2 GLU- 36 - QD2 LEU 68 8.333% * 0.9866% (0.61 1.0 1.00 0.65 0.36) = 0.987%
HG3 GLU- 19 - QD2 LEU 68 8.333% * 0.0498% (1.00 1.0 1.00 0.02 0.02) = 0.050%
QG GLU- 89 - QD2 LEU 68 8.333% * 0.0488% (0.98 1.0 1.00 0.02 3.18) = 0.049%
HB2 MET 26 - QD2 LEU 68 8.333% * 0.0488% (0.98 1.0 1.00 0.02 9.90) = 0.049%
QG GLU- 101 - QD2 LEU 68 8.333% * 0.0488% (0.98 1.0 1.00 0.02 0.02) = 0.049%
HG2 GLU- 3 - QD2 LEU 68 8.333% * 0.0471% (0.95 1.0 1.00 0.02 0.02) = 0.047%
QG GLU- 98 - QD2 LEU 68 8.333% * 0.0471% (0.95 1.0 1.00 0.02 0.02) = 0.047%
HG3 GLU- 36 - QD2 LEU 68 8.333% * 0.0223% (0.45 1.0 1.00 0.02 0.36) = 0.022%
HB ILE 48 - QD2 LEU 68 8.333% * 0.0187% (0.38 1.0 1.00 0.02 0.02) = 0.019%
HG2 PRO 23 - QD2 LEU 68 8.333% * 0.0067% (0.14 1.0 1.00 0.02 0.32) = 0.007%
Peak 618 (3.88, 0.59, 62.58 ppm):
10 chemical-shift based assignments, quality = 0.978, support = 5.55, residual support = 124.1:
T HA LEU 68 - QD2 LEU 68 10.000% * 78.8326% (0.98 10.00 5.89 148.15) = 78.833% kept
HB3 SER 67 - QD2 LEU 68 10.000% * 18.9715% (1.00 1.00 4.72 38.48) = 18.971% kept
HB THR 41 - QD2 LEU 68 10.000% * 1.8088% (0.84 1.00 0.54 0.02) = 1.809% kept
HA1 GLY 108 - QD2 LEU 68 10.000% * 0.0797% (0.99 1.00 0.02 0.02) = 0.080%
HB3 SER 45 - QD2 LEU 68 10.000% * 0.0788% (0.98 1.00 0.02 0.02) = 0.079%
HA VAL 39 - QD2 LEU 68 10.000% * 0.0721% (0.90 1.00 0.02 0.02) = 0.072%
QB SER 95 - QD2 LEU 68 10.000% * 0.0672% (0.84 1.00 0.02 0.02) = 0.067%
HA LYS+ 33 - QD2 LEU 68 10.000% * 0.0423% (0.53 1.00 0.02 0.02) = 0.042%
HA VAL 38 - QD2 LEU 68 10.000% * 0.0361% (0.45 1.00 0.02 0.02) = 0.036%
HD2 PRO 17 - QD2 LEU 68 10.000% * 0.0109% (0.14 1.00 0.02 0.24) = 0.011%
Peak 620 (1.13, 1.13, 39.93 ppm):
1 diagonal assignment:
* HB3 LEU 68 - HB3 LEU 68 (0.93) kept
Peak 621 (2.19, 2.19, 39.93 ppm):
1 diagonal assignment:
* HB2 LEU 68 - HB2 LEU 68 (0.93) kept
Peak 622 (2.19, 1.13, 39.93 ppm):
12 chemical-shift based assignments, quality = 0.906, support = 5.47, residual support = 141.6:
O T HB2 LEU 68 - HB3 LEU 68 8.333% * 47.8768% (0.93 10.0 10.00 5.86 148.15) = 47.877% kept
O T HG LEU 68 - HB3 LEU 68 8.333% * 47.5587% (0.93 10.0 10.00 5.55 148.15) = 47.559% kept
T HG2 PRO 23 - HB3 LEU 68 8.333% * 2.5775% (0.14 1.0 10.00 0.70 0.32) = 2.578% kept
HB2 MET 26 - HB3 LEU 68 8.333% * 1.6877% (0.93 1.0 1.00 0.71 9.90) = 1.688% kept
HG3 GLU- 19 - HB3 LEU 68 8.333% * 0.0479% (0.93 1.0 1.00 0.02 0.02) = 0.048%
QG GLU- 89 - HB3 LEU 68 8.333% * 0.0476% (0.93 1.0 1.00 0.02 3.18) = 0.048%
HG2 GLU- 3 - HB3 LEU 68 8.333% * 0.0463% (0.90 1.0 1.00 0.02 0.02) = 0.046%
QG GLU- 101 - HB3 LEU 68 8.333% * 0.0463% (0.90 1.0 1.00 0.02 0.02) = 0.046%
QG GLU- 98 - HB3 LEU 68 8.333% * 0.0443% (0.86 1.0 1.00 0.02 0.02) = 0.044%
HB2 GLU- 36 - HB3 LEU 68 8.333% * 0.0272% (0.53 1.0 1.00 0.02 0.36) = 0.027%
HG3 GLU- 36 - HB3 LEU 68 8.333% * 0.0234% (0.45 1.0 1.00 0.02 0.36) = 0.023%
HB ILE 48 - HB3 LEU 68 8.333% * 0.0164% (0.32 1.0 1.00 0.02 0.02) = 0.016%
Peak 623 (0.86, 2.19, 39.93 ppm):
13 chemical-shift based assignments, quality = 0.868, support = 4.23, residual support = 100.9:
O T QD1 LEU 68 - HB2 LEU 68 7.692% * 67.8967% (0.92 10.0 10.00 5.83 148.15) = 67.897% kept
T QD1 LEU 50 - HB2 LEU 68 7.692% * 23.7740% (0.84 1.0 10.00 0.77 0.80) = 23.774% kept
QG2 THR 10 - HB2 LEU 68 7.692% * 2.7776% (0.70 1.0 1.00 1.07 0.60) = 2.778% kept
HG LEU 71 - HB2 LEU 68 7.692% * 2.0634% (0.23 1.0 1.00 2.39 4.21) = 2.063% kept
QD2 LEU 37 - HB2 LEU 68 7.692% * 1.4746% (0.93 1.0 1.00 0.43 0.55) = 1.475% kept
QG1 VAL 84 - HB2 LEU 68 7.692% * 1.3183% (0.68 1.0 1.00 0.52 0.72) = 1.318% kept
T QD1 LEU 7 - HB2 LEU 68 7.692% * 0.4758% (0.64 1.0 10.00 0.02 0.48) = 0.476%
QD1 ILE 9 - HB2 LEU 68 7.692% * 0.0555% (0.75 1.0 1.00 0.02 0.02) = 0.055%
QG2 ILE 9 - HB2 LEU 68 7.692% * 0.0476% (0.64 1.0 1.00 0.02 0.02) = 0.048%
QG2 VAL 39 - HB2 LEU 68 7.692% * 0.0448% (0.60 1.0 1.00 0.02 0.02) = 0.045%
QG2 VAL 84 - HB2 LEU 68 7.692% * 0.0285% (0.38 1.0 1.00 0.02 0.72) = 0.028%
QG2 ILE 79 - HB2 LEU 68 7.692% * 0.0260% (0.35 1.0 1.00 0.02 0.02) = 0.026%
QG1 VAL 114 - HB2 LEU 68 7.692% * 0.0173% (0.23 1.0 1.00 0.02 0.02) = 0.017%
Peak 624 (0.60, 2.19, 39.93 ppm):
3 chemical-shift based assignments, quality = 0.777, support = 5.46, residual support = 126.2:
O T QD2 LEU 68 - HB2 LEU 68 33.333% * 82.7215% (0.90 10.0 10.00 5.78 148.15) = 82.721% kept
T QB ALA 24 - HB2 LEU 68 33.333% * 16.9630% (0.18 1.0 10.00 4.01 21.68) = 16.963% kept
QD1 LEU 35 - HB2 LEU 68 33.333% * 0.3155% (0.90 1.0 1.00 0.08 0.34) = 0.315%
Peak 625 (0.86, 1.13, 39.93 ppm):
13 chemical-shift based assignments, quality = 0.846, support = 4.04, residual support = 96.5:
O T QD1 LEU 68 - HB3 LEU 68 7.692% * 64.9365% (0.92 10.0 10.00 5.84 148.15) = 64.936% kept
T QD1 LEU 50 - HB3 LEU 68 7.692% * 22.2684% (0.84 1.0 10.00 0.75 0.80) = 22.268% kept
T QD1 LEU 7 - HB3 LEU 68 7.692% * 5.3526% (0.64 1.0 10.00 0.24 0.48) = 5.353% kept
QG2 THR 10 - HB3 LEU 68 7.692% * 2.5975% (0.70 1.0 1.00 1.04 0.60) = 2.598% kept
HG LEU 71 - HB3 LEU 68 7.692% * 1.5303% (0.23 1.0 1.00 1.85 4.21) = 1.530% kept
QG1 VAL 84 - HB3 LEU 68 7.692% * 1.3704% (0.68 1.0 1.00 0.57 0.72) = 1.370% kept
QD2 LEU 37 - HB3 LEU 68 7.692% * 0.9799% (0.93 1.0 1.00 0.30 0.55) = 0.980%
QG2 VAL 84 - HB3 LEU 68 7.692% * 0.7817% (0.38 1.0 1.00 0.57 0.72) = 0.782%
QD1 ILE 9 - HB3 LEU 68 7.692% * 0.0530% (0.75 1.0 1.00 0.02 0.02) = 0.053%
QG2 ILE 9 - HB3 LEU 68 7.692% * 0.0455% (0.64 1.0 1.00 0.02 0.02) = 0.046%
QG2 VAL 39 - HB3 LEU 68 7.692% * 0.0429% (0.60 1.0 1.00 0.02 0.02) = 0.043%
QG2 ILE 79 - HB3 LEU 68 7.692% * 0.0249% (0.35 1.0 1.00 0.02 0.02) = 0.025%
QG1 VAL 114 - HB3 LEU 68 7.692% * 0.0165% (0.23 1.0 1.00 0.02 0.02) = 0.017%
Peak 626 (0.60, 1.13, 39.93 ppm):
3 chemical-shift based assignments, quality = 0.858, support = 5.79, residual support = 140.5:
O T QD2 LEU 68 - HB3 LEU 68 33.333% * 94.0122% (0.90 10.0 10.00 5.81 148.15) = 94.012% kept
QB ALA 24 - HB3 LEU 68 33.333% * 5.6292% (0.18 1.0 1.00 5.84 21.68) = 5.629% kept
QD1 LEU 35 - HB3 LEU 68 33.333% * 0.3586% (0.90 1.0 1.00 0.08 0.34) = 0.359%
Peak 627 (3.87, 1.13, 39.93 ppm):
11 chemical-shift based assignments, quality = 0.848, support = 5.63, residual support = 121.7:
O T HA LEU 68 - HB3 LEU 68 9.091% * 76.7632% (0.84 10.0 10.00 5.96 148.15) = 76.763% kept
HB3 SER 67 - HB3 LEU 68 9.091% * 20.7631% (0.90 1.0 1.00 5.03 38.48) = 20.763% kept
HB THR 41 - HB3 LEU 68 9.091% * 2.0546% (0.88 1.0 1.00 0.51 0.02) = 2.055% kept
HA1 GLY 108 - HB3 LEU 68 9.091% * 0.0848% (0.93 1.0 1.00 0.02 0.02) = 0.085%
HA VAL 39 - HB3 LEU 68 9.091% * 0.0839% (0.92 1.0 1.00 0.02 0.02) = 0.084%
QB SER 95 - HB3 LEU 68 9.091% * 0.0810% (0.88 1.0 1.00 0.02 0.02) = 0.081%
HB3 SER 45 - HB3 LEU 68 9.091% * 0.0768% (0.84 1.0 1.00 0.02 0.02) = 0.077%
HA LYS+ 33 - HB3 LEU 68 9.091% * 0.0321% (0.35 1.0 1.00 0.02 0.02) = 0.032%
HA VAL 38 - HB3 LEU 68 9.091% * 0.0264% (0.29 1.0 1.00 0.02 0.02) = 0.026%
HD2 PRO 17 - HB3 LEU 68 9.091% * 0.0191% (0.21 1.0 1.00 0.02 0.24) = 0.019%
QB SER 103 - HB3 LEU 68 9.091% * 0.0150% (0.16 1.0 1.00 0.02 0.02) = 0.015%
Peak 628 (3.88, 2.19, 39.93 ppm):
9 chemical-shift based assignments, quality = 0.917, support = 5.46, residual support = 123.7:
O T HA LEU 68 - HB2 LEU 68 11.111% * 78.9689% (0.93 10.0 10.00 5.91 148.15) = 78.969% kept
HB3 SER 67 - HB2 LEU 68 11.111% * 17.4289% (0.93 1.0 1.00 4.38 38.48) = 17.429% kept
HB THR 41 - HB2 LEU 68 11.111% * 3.2284% (0.75 1.0 1.00 1.01 0.02) = 3.228% kept
HB3 SER 45 - HB2 LEU 68 11.111% * 0.0790% (0.93 1.0 1.00 0.02 0.02) = 0.079%
HA1 GLY 108 - HB2 LEU 68 11.111% * 0.0781% (0.92 1.0 1.00 0.02 0.02) = 0.078%
HA VAL 39 - HB2 LEU 68 11.111% * 0.0691% (0.81 1.0 1.00 0.02 0.02) = 0.069%
QB SER 95 - HB2 LEU 68 11.111% * 0.0638% (0.75 1.0 1.00 0.02 0.02) = 0.064%
HA LYS+ 33 - HB2 LEU 68 11.111% * 0.0451% (0.53 1.0 1.00 0.02 0.02) = 0.045%
HA VAL 38 - HB2 LEU 68 11.111% * 0.0388% (0.45 1.0 1.00 0.02 0.02) = 0.039%
Peak 629 (1.34, 1.34, 40.57 ppm):
1 diagonal assignment:
* HB3 LEU 28 - HB3 LEU 28 (0.82) kept
Peak 630 (2.09, 2.09, 40.57 ppm):
1 diagonal assignment:
* HB2 LEU 28 - HB2 LEU 28 (0.82) kept
Peak 631 (3.96, 1.34, 40.57 ppm):
4 chemical-shift based assignments, quality = 0.803, support = 5.77, residual support = 157.4:
O T HA LEU 28 - HB3 LEU 28 25.000% * 96.0848% (0.81 10.0 10.00 5.98 163.79) = 96.085% kept
HA GLU- 36 - HB3 LEU 28 25.000% * 2.7359% (0.62 1.0 1.00 0.74 0.73) = 2.736% kept
QA GLY 87 - HB3 LEU 28 25.000% * 1.1601% (0.65 1.0 1.00 0.30 0.02) = 1.160% kept
QA GLY 86 - HB3 LEU 28 25.000% * 0.0192% (0.16 1.0 1.00 0.02 0.59) = 0.019%
Peak 632 (1.35, 2.09, 40.57 ppm):
12 chemical-shift based assignments, quality = 0.664, support = 5.2, residual support = 161.2:
O HB3 LEU 28 - HB2 LEU 28 8.333% * 76.6880% (0.80 10.0 5.00 163.79) = 76.688% kept
O HG LEU 28 - HB2 LEU 28 8.333% * 21.7529% (0.23 10.0 6.30 163.79) = 21.753% kept
QG2 THR 10 - HB2 LEU 28 8.333% * 0.9260% (0.23 1.0 0.83 0.11) = 0.926%
HB3 LYS+ 58 - HB2 LEU 28 8.333% * 0.1993% (0.52 1.0 0.08 0.02) = 0.199%
HB2 LYS+ 20 - HB2 LEU 28 8.333% * 0.0767% (0.80 1.0 0.02 0.02) = 0.077%
QG LYS+ 109 - HB2 LEU 28 8.333% * 0.0722% (0.75 1.0 0.02 0.02) = 0.072%
HG3 ARG+ 47 - HB2 LEU 28 8.333% * 0.0722% (0.75 1.0 0.02 0.13) = 0.072%
HB3 LEU 7 - HB2 LEU 28 8.333% * 0.0568% (0.59 1.0 0.02 0.02) = 0.057%
QG LYS+ 120 - HB2 LEU 28 8.333% * 0.0537% (0.56 1.0 0.02 0.02) = 0.054%
HB3 LEU 35 - HB2 LEU 28 8.333% * 0.0537% (0.56 1.0 0.02 0.64) = 0.054%
HG3 LYS+ 58 - HB2 LEU 28 8.333% * 0.0267% (0.28 1.0 0.02 0.02) = 0.027%
HG2 LYS+ 20 - HB2 LEU 28 8.333% * 0.0218% (0.23 1.0 0.02 0.02) = 0.022%
Peak 633 (3.96, 2.09, 40.57 ppm):
3 chemical-shift based assignments, quality = 0.788, support = 5.79, residual support = 157.2:
O T HA LEU 28 - HB2 LEU 28 33.333% * 95.9411% (0.80 10.0 10.00 6.00 163.79) = 95.941% kept
HA GLU- 36 - HB2 LEU 28 33.333% * 3.0319% (0.46 1.0 1.00 1.09 0.73) = 3.032% kept
QA GLY 87 - HB2 LEU 28 33.333% * 1.0270% (0.50 1.0 1.00 0.35 0.02) = 1.027% kept
Peak 634 (0.79, 2.09, 40.57 ppm):
4 chemical-shift based assignments, quality = 0.787, support = 5.8, residual support = 158.3:
O T QD2 LEU 28 - HB2 LEU 28 25.000% * 96.5090% (0.80 10.0 10.00 5.99 163.79) = 96.509% kept
QG2 THR 10 - HB2 LEU 28 25.000% * 2.3096% (0.46 1.0 1.00 0.83 0.11) = 2.310% kept
QD2 LEU 61 - HB2 LEU 28 25.000% * 1.0831% (0.28 1.0 1.00 0.64 21.03) = 1.083% kept
QD2 LEU 7 - HB2 LEU 28 25.000% * 0.0982% (0.82 1.0 1.00 0.02 0.02) = 0.098%
Peak 635 (0.51, 1.34, 40.57 ppm):
1 chemical-shift based assignment, quality = 0.817, support = 5.67, residual support = 163.8:
O T QD1 LEU 28 - HB3 LEU 28 100.000% *100.0000% (0.82 10.0 10.00 5.67 163.79) = 100.000% kept
Peak 636 (0.79, 1.34, 40.57 ppm):
4 chemical-shift based assignments, quality = 0.725, support = 4.94, residual support = 130.6:
O T QD2 LEU 28 - HB3 LEU 28 25.000% * 79.7483% (0.80 10.0 10.00 6.00 163.79) = 79.748% kept
T QG2 THR 10 - HB3 LEU 28 25.000% * 18.5823% (0.46 1.0 10.00 0.81 0.11) = 18.582% kept
QD2 LEU 61 - HB3 LEU 28 25.000% * 0.8576% (0.28 1.0 1.00 0.62 21.03) = 0.858%
T QD2 LEU 7 - HB3 LEU 28 25.000% * 0.8118% (0.82 1.0 10.00 0.02 0.02) = 0.812%
Peak 637 (0.51, 2.09, 40.57 ppm):
1 chemical-shift based assignment, quality = 0.817, support = 5.68, residual support = 163.8:
O T QD1 LEU 28 - HB2 LEU 28 100.000% *100.0000% (0.82 10.0 10.00 5.68 163.79) = 100.000% kept
Peak 638 (3.96, 3.96, 58.05 ppm):
1 diagonal assignment:
* HA LEU 28 - HA LEU 28 (0.81) kept
Peak 639 (2.09, 3.96, 58.05 ppm):
6 chemical-shift based assignments, quality = 0.719, support = 5.8, residual support = 157.2:
O T HB2 LEU 28 - HA LEU 28 16.667% * 95.9183% (0.73 10.0 10.00 6.00 163.79) = 95.918% kept
HB2 LEU 31 - HA LEU 28 16.667% * 2.5183% (0.26 1.0 1.00 1.48 2.93) = 2.518% kept
HG3 GLN 56 - HA LEU 28 16.667% * 1.4140% (0.80 1.0 1.00 0.27 0.02) = 1.414% kept
HB VAL 43 - HA LEU 28 16.667% * 0.0845% (0.64 1.0 1.00 0.02 0.02) = 0.085%
HB VAL 38 - HA LEU 28 16.667% * 0.0341% (0.26 1.0 1.00 0.02 0.10) = 0.034%
HB2 GLN 56 - HA LEU 28 16.667% * 0.0307% (0.23 1.0 1.00 0.02 0.02) = 0.031%
Peak 640 (1.34, 3.96, 58.05 ppm):
11 chemical-shift based assignments, quality = 0.767, support = 5.88, residual support = 160.9:
O HB3 LEU 28 - HA LEU 28 9.091% * 98.2213% (0.78 10.0 5.98 163.79) = 98.221% kept
QG2 THR 10 - HA LEU 28 9.091% * 1.1064% (0.26 1.0 0.68 0.11) = 1.106% kept
QG LYS+ 120 - HA LEU 28 9.091% * 0.1027% (0.81 1.0 0.02 0.02) = 0.103%
HB3 LEU 35 - HA LEU 28 9.091% * 0.1027% (0.81 1.0 0.02 0.64) = 0.103%
HB2 LYS+ 20 - HA LEU 28 9.091% * 0.0982% (0.78 1.0 0.02 0.02) = 0.098%
HG3 LYS+ 58 - HA LEU 28 9.091% * 0.0731% (0.58 1.0 0.02 0.02) = 0.073%
HG2 LYS+ 20 - HA LEU 28 9.091% * 0.0645% (0.51 1.0 0.02 0.02) = 0.065%
QG LYS+ 109 - HA LEU 28 9.091% * 0.0645% (0.51 1.0 0.02 0.02) = 0.065%
HG3 ARG+ 47 - HA LEU 28 9.091% * 0.0645% (0.51 1.0 0.02 0.13) = 0.065%
HB3 LYS+ 58 - HA LEU 28 9.091% * 0.0621% (0.49 1.0 0.02 0.02) = 0.062%
HB3 LEU 7 - HA LEU 28 9.091% * 0.0399% (0.32 1.0 0.02 0.02) = 0.040%
Peak 641 (0.79, 3.96, 58.05 ppm):
4 chemical-shift based assignments, quality = 0.812, support = 5.71, residual support = 159.1:
T QD2 LEU 28 - HA LEU 28 25.000% * 97.1347% (0.83 10.00 5.87 163.79) = 97.135% kept
QG2 THR 10 - HA LEU 28 25.000% * 1.9097% (0.48 1.00 0.68 0.11) = 1.910% kept
QD2 LEU 61 - HA LEU 28 25.000% * 0.8567% (0.29 1.00 0.51 21.03) = 0.857%
QD2 LEU 7 - HA LEU 28 25.000% * 0.0989% (0.84 1.00 0.02 0.02) = 0.099%
Peak 642 (0.51, 3.96, 58.05 ppm):
1 chemical-shift based assignment, quality = 0.843, support = 5.6, residual support = 163.8:
T QD1 LEU 28 - HA LEU 28 100.000% *100.0000% (0.84 10.00 5.60 163.79) = 100.000% kept
Peak 643 (0.51, 0.51, 25.37 ppm):
1 diagonal assignment:
* QD1 LEU 28 - QD1 LEU 28 (1.00) kept
Peak 644 (0.80, 0.51, 25.37 ppm):
4 chemical-shift based assignments, quality = 0.934, support = 5.39, residual support = 145.3:
O T QD2 LEU 28 - QD1 LEU 28 25.000% * 87.2780% (1.00 10.0 10.00 5.51 163.79) = 87.278% kept
QD2 LEU 61 - QD1 LEU 28 25.000% * 11.0764% (0.49 1.0 1.00 5.20 21.03) = 11.076% kept
QG2 THR 10 - QD1 LEU 28 25.000% * 1.5598% (0.58 1.0 1.00 0.62 0.11) = 1.560% kept
QD2 LEU 7 - QD1 LEU 28 25.000% * 0.0857% (0.98 1.0 1.00 0.02 0.02) = 0.086%
Peak 645 (1.36, 0.51, 25.37 ppm):
11 chemical-shift based assignments, quality = 0.661, support = 5.72, residual support = 162.2:
O HG LEU 28 - QD1 LEU 28 9.091% * 50.9980% (0.69 10.0 5.88 163.79) = 50.998% kept
O HB3 LEU 28 - QD1 LEU 28 9.091% * 48.0281% (0.65 10.0 5.67 163.79) = 48.028% kept
QG2 THR 10 - QD1 LEU 28 9.091% * 0.6015% (0.26 1.0 0.62 0.11) = 0.602%
HB3 LEU 7 - QD1 LEU 28 9.091% * 0.0741% (1.00 1.0 0.02 0.02) = 0.074%
HG3 ARG+ 47 - QD1 LEU 28 9.091% * 0.0702% (0.95 1.0 0.02 0.13) = 0.070%
QG LYS+ 109 - QD1 LEU 28 9.091% * 0.0702% (0.95 1.0 0.02 0.02) = 0.070%
HB3 LYS+ 58 - QD1 LEU 28 9.091% * 0.0519% (0.70 1.0 0.02 0.02) = 0.052%
HB2 LYS+ 20 - QD1 LEU 28 9.091% * 0.0480% (0.65 1.0 0.02 0.02) = 0.048%
QG LYS+ 120 - QD1 LEU 28 9.091% * 0.0206% (0.28 1.0 0.02 0.02) = 0.021%
HB3 LEU 35 - QD1 LEU 28 9.091% * 0.0206% (0.28 1.0 0.02 0.64) = 0.021%
QG LYS+ 119 - QD1 LEU 28 9.091% * 0.0165% (0.22 1.0 0.02 0.02) = 0.017%
Peak 646 (2.09, 0.51, 25.37 ppm):
7 chemical-shift based assignments, quality = 0.965, support = 5.52, residual support = 158.9:
O T HB2 LEU 28 - QD1 LEU 28 14.286% * 97.0166% (0.97 10.0 10.00 5.68 163.79) = 97.017% kept
HG3 GLN 56 - QD1 LEU 28 14.286% * 2.8451% (1.00 1.0 1.00 0.57 0.02) = 2.845% kept
HB VAL 43 - QD1 LEU 28 14.286% * 0.0610% (0.61 1.0 1.00 0.02 0.02) = 0.061%
HB VAL 38 - QD1 LEU 28 14.286% * 0.0199% (0.20 1.0 1.00 0.02 0.10) = 0.020%
HB2 LEU 31 - QD1 LEU 28 14.286% * 0.0199% (0.20 1.0 1.00 0.02 2.93) = 0.020%
HB2 LYS+ 34 - QD1 LEU 28 14.286% * 0.0199% (0.20 1.0 1.00 0.02 0.02) = 0.020%
HB2 GLN 56 - QD1 LEU 28 14.286% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.018%
Peak 647 (3.96, 0.51, 25.37 ppm):
4 chemical-shift based assignments, quality = 0.985, support = 5.46, residual support = 159.3:
T HA LEU 28 - QD1 LEU 28 25.000% * 97.2446% (1.00 10.00 5.60 163.79) = 97.245% kept
HA GLU- 36 - QD1 LEU 28 25.000% * 1.7684% (0.69 1.00 0.53 0.73) = 1.768% kept
QA GLY 87 - QD1 LEU 28 25.000% * 0.5549% (0.73 1.00 0.16 0.02) = 0.555%
QA GLY 86 - QD1 LEU 28 25.000% * 0.4320% (0.15 1.00 0.58 0.59) = 0.432%
Peak 648 (0.80, 0.80, 24.07 ppm):
1 diagonal assignment:
* QD2 LEU 28 - QD2 LEU 28 (1.00) kept
Peak 649 (0.51, 0.80, 24.07 ppm):
1 chemical-shift based assignment, quality = 0.991, support = 5.51, residual support = 163.8:
O T QD1 LEU 28 - QD2 LEU 28 100.000% *100.0000% (0.99 10.0 10.00 5.51 163.79) = 100.000% kept
Peak 650 (2.09, 0.80, 24.07 ppm):
7 chemical-shift based assignments, quality = 0.965, support = 5.8, residual support = 158.0:
O T HB2 LEU 28 - QD2 LEU 28 14.286% * 96.4531% (0.97 10.0 10.00 5.99 163.79) = 96.453% kept
HG3 GLN 56 - QD2 LEU 28 14.286% * 3.4094% (1.00 1.0 1.00 0.68 0.02) = 3.409% kept
HB VAL 43 - QD2 LEU 28 14.286% * 0.0606% (0.61 1.0 1.00 0.02 0.02) = 0.061%
HB VAL 38 - QD2 LEU 28 14.286% * 0.0198% (0.20 1.0 1.00 0.02 0.10) = 0.020%
HB2 LEU 31 - QD2 LEU 28 14.286% * 0.0198% (0.20 1.0 1.00 0.02 2.93) = 0.020%
HB2 LYS+ 34 - QD2 LEU 28 14.286% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.020%
HB2 GLN 56 - QD2 LEU 28 14.286% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.018%
Peak 651 (3.95, 0.80, 24.07 ppm):
4 chemical-shift based assignments, quality = 0.943, support = 5.64, residual support = 156.8:
T HA LEU 28 - QD2 LEU 28 25.000% * 95.7155% (0.95 10.00 5.87 163.79) = 95.716% kept
HA GLU- 36 - QD2 LEU 28 25.000% * 2.7058% (0.87 1.00 0.62 0.73) = 2.706% kept
QA GLY 87 - QD2 LEU 28 25.000% * 1.5505% (0.90 1.00 0.34 0.02) = 1.551% kept
QA GLY 86 - QD2 LEU 28 25.000% * 0.0281% (0.28 1.00 0.02 0.59) = 0.028%
Peak 652 (1.34, 0.80, 24.07 ppm):
12 chemical-shift based assignments, quality = 0.869, support = 5.61, residual support = 151.1:
O HB3 LEU 28 - QD2 LEU 28 8.333% * 78.4396% (1.00 10.0 6.00 163.79) = 78.440% kept
O HG LEU 28 - QD2 LEU 28 8.333% * 13.7677% (0.18 10.0 6.09 163.79) = 13.768% kept
HB3 LEU 35 - QD2 LEU 28 8.333% * 3.3316% (0.84 1.0 1.01 0.64) = 3.332% kept
HG3 ARG+ 47 - QD2 LEU 28 8.333% * 2.7687% (0.80 1.0 0.88 0.13) = 2.769% kept
HB2 LYS+ 20 - QD2 LEU 28 8.333% * 1.2327% (1.00 1.0 0.31 0.02) = 1.233% kept
HB3 LYS+ 58 - QD2 LEU 28 8.333% * 0.1929% (0.61 1.0 0.08 0.02) = 0.193%
QG LYS+ 120 - QD2 LEU 28 8.333% * 0.0657% (0.84 1.0 0.02 0.02) = 0.066%
QG LYS+ 109 - QD2 LEU 28 8.333% * 0.0629% (0.80 1.0 0.02 0.02) = 0.063%
HB3 LEU 7 - QD2 LEU 28 8.333% * 0.0445% (0.57 1.0 0.02 0.02) = 0.045%
HG3 LYS+ 58 - QD2 LEU 28 8.333% * 0.0383% (0.49 1.0 0.02 0.02) = 0.038%
HG2 LYS+ 20 - QD2 LEU 28 8.333% * 0.0323% (0.41 1.0 0.02 0.02) = 0.032%
QG2 THR 10 - QD2 LEU 28 8.333% * 0.0231% (0.29 1.0 0.02 0.11) = 0.023%
Peak 653 (1.37, 1.37, 27.31 ppm):
2 diagonal assignments:
* HG LEU 28 - HG LEU 28 (1.00) kept
HG3 ARG+ 47 - HG3 ARG+ 47 (0.14) kept
Peak 654 (0.51, 1.37, 27.31 ppm):
2 chemical-shift based assignments, quality = 0.997, support = 5.86, residual support = 163.3:
O T QD1 LEU 28 - HG LEU 28 50.000% * 99.7100% (1.00 10.0 10.00 5.88 163.79) = 99.710% kept
T QD1 LEU 28 - HG3 ARG+ 47 50.000% * 0.2900% (0.29 1.0 10.00 0.02 0.13) = 0.290%
Peak 655 (3.96, 1.37, 27.31 ppm):
8 chemical-shift based assignments, quality = 0.978, support = 5.83, residual support = 153.1:
O HA LEU 28 - HG LEU 28 12.500% * 93.4678% (1.00 10.0 1.00 6.17 163.79) = 93.468% kept
HA GLU- 36 - HG LEU 28 12.500% * 4.1526% (0.73 1.0 1.00 1.22 0.73) = 4.153% kept
QA GLY 87 - HG LEU 28 12.500% * 2.0460% (0.76 1.0 1.00 0.57 0.02) = 2.046% kept
T HA LEU 28 - HG3 ARG+ 47 12.500% * 0.2718% (0.29 1.0 10.00 0.02 0.13) = 0.272%
QA GLY 87 - HG3 ARG+ 47 12.500% * 0.0208% (0.22 1.0 1.00 0.02 0.02) = 0.021%
HA GLU- 36 - HG3 ARG+ 47 12.500% * 0.0198% (0.21 1.0 1.00 0.02 0.02) = 0.020%
QA GLY 86 - HG LEU 28 12.500% * 0.0164% (0.18 1.0 1.00 0.02 0.59) = 0.016%
QA GLY 86 - HG3 ARG+ 47 12.500% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.005%
Peak 656 (1.66, 1.66, 26.66 ppm):
1 diagonal assignment:
* HG LEU 7 - HG LEU 7 (1.00) kept
Peak 657 (0.85, 0.85, 26.01 ppm):
3 diagonal assignments:
* QD1 LEU 68 - QD1 LEU 68 (1.00) kept
QD1 LEU 50 - QD1 LEU 50 (0.17) kept
QD1 LEU 7 - QD1 LEU 7 (0.09) kept
Peak 658 (0.87, 0.87, 26.34 ppm):
2 diagonal assignments:
* QD1 LEU 7 - QD1 LEU 7 (1.00) kept
QD1 LEU 68 - QD1 LEU 68 (0.09) kept
Peak 659 (0.80, 0.87, 26.34 ppm):
8 chemical-shift based assignments, quality = 0.857, support = 4.69, residual support = 124.4:
O QD2 LEU 7 - QD1 LEU 7 12.500% * 74.9865% (0.98 10.0 1.00 5.96 165.51) = 74.987% kept
T QG2 THR 10 - QD1 LEU 7 12.500% * 20.7228% (0.58 1.0 10.00 0.94 1.13) = 20.723% kept
T QG2 THR 10 - QD1 LEU 68 12.500% * 3.2039% (0.09 1.0 10.00 0.95 0.60) = 3.204% kept
QD2 LEU 61 - QD1 LEU 7 12.500% * 0.9817% (0.49 1.0 1.00 0.53 0.17) = 0.982%
QD2 LEU 28 - QD1 LEU 7 12.500% * 0.0763% (1.00 1.0 1.00 0.02 0.02) = 0.076%
QD2 LEU 28 - QD1 LEU 68 12.500% * 0.0116% (0.15 1.0 1.00 0.02 0.02) = 0.012%
QD2 LEU 7 - QD1 LEU 68 12.500% * 0.0114% (0.15 1.0 1.00 0.02 0.48) = 0.011%
QD2 LEU 61 - QD1 LEU 68 12.500% * 0.0057% (0.07 1.0 1.00 0.02 0.12) = 0.006%
Peak 660 (1.66, 0.87, 26.34 ppm):
22 chemical-shift based assignments, quality = 0.969, support = 5.92, residual support = 164.7:
O HG LEU 7 - QD1 LEU 7 4.545% * 51.1402% (1.00 10.0 5.66 165.51) = 51.140% kept
O HB2 LEU 7 - QD1 LEU 7 4.545% * 48.3766% (0.95 10.0 6.26 165.51) = 48.377% kept
HB3 LYS+ 58 - QD1 LEU 7 4.545% * 0.1500% (0.14 1.0 0.43 0.36) = 0.150%
QB LYS+ 118 - QD1 LEU 7 4.545% * 0.0507% (0.99 1.0 0.02 0.02) = 0.051%
QD LYS+ 99 - QD1 LEU 7 4.545% * 0.0484% (0.95 1.0 0.02 0.02) = 0.048%
HB3 LYS+ 58 - QD1 LEU 68 4.545% * 0.0414% (0.02 1.0 0.78 0.39) = 0.041%
QD LYS+ 119 - QD1 LEU 7 4.545% * 0.0371% (0.73 1.0 0.02 1.16) = 0.037%
QD LYS+ 120 - QD1 LEU 7 4.545% * 0.0310% (0.61 1.0 0.02 0.02) = 0.031%
QD LYS+ 92 - QD1 LEU 7 4.545% * 0.0290% (0.57 1.0 0.02 0.02) = 0.029%
HB2 ARG+ 47 - QD1 LEU 7 4.545% * 0.0210% (0.41 1.0 0.02 0.02) = 0.021%
HG2 LYS+ 34 - QD1 LEU 7 4.545% * 0.0128% (0.25 1.0 0.02 0.02) = 0.013%
HD3 LYS+ 34 - QD1 LEU 7 4.545% * 0.0101% (0.20 1.0 0.02 0.02) = 0.010%
HG LEU 7 - QD1 LEU 68 4.545% * 0.0078% (0.15 1.0 0.02 0.48) = 0.008%
QB LYS+ 118 - QD1 LEU 68 4.545% * 0.0077% (0.15 1.0 0.02 0.02) = 0.008%
QD LYS+ 99 - QD1 LEU 68 4.545% * 0.0074% (0.14 1.0 0.02 0.02) = 0.007%
HB2 LEU 7 - QD1 LEU 68 4.545% * 0.0074% (0.14 1.0 0.02 0.48) = 0.007%
QD LYS+ 119 - QD1 LEU 68 4.545% * 0.0057% (0.11 1.0 0.02 0.02) = 0.006%
QD LYS+ 120 - QD1 LEU 68 4.545% * 0.0047% (0.09 1.0 0.02 0.02) = 0.005%
QD LYS+ 92 - QD1 LEU 68 4.545% * 0.0044% (0.09 1.0 0.02 0.02) = 0.004%
HB2 ARG+ 47 - QD1 LEU 68 4.545% * 0.0032% (0.06 1.0 0.02 0.02) = 0.003%
HG2 LYS+ 34 - QD1 LEU 68 4.545% * 0.0019% (0.04 1.0 0.02 0.02) = 0.002%
HD3 LYS+ 34 - QD1 LEU 68 4.545% * 0.0015% (0.03 1.0 0.02 0.02) = 0.002%
Peak 661 (1.37, 0.87, 26.34 ppm):
20 chemical-shift based assignments, quality = 0.751, support = 4.17, residual support = 110.2:
O T HB3 LEU 7 - QD1 LEU 7 5.000% * 65.9500% (0.92 10.0 10.00 5.98 165.51) = 65.950% kept
T HB3 LYS+ 58 - QD1 LEU 7 5.000% * 11.4299% (0.74 1.0 10.00 0.43 0.36) = 11.430% kept
T HB2 LYS+ 20 - QD1 LEU 7 5.000% * 8.9043% (0.38 1.0 10.00 0.66 10.46) = 8.904% kept
T QG2 THR 10 - QD1 LEU 7 5.000% * 8.3201% (0.25 1.0 10.00 0.94 1.13) = 8.320% kept
T HB3 LYS+ 58 - QD1 LEU 68 5.000% * 3.1540% (0.11 1.0 10.00 0.78 0.39) = 3.154% kept
T QG2 THR 10 - QD1 LEU 68 5.000% * 1.2863% (0.04 1.0 10.00 0.95 0.60) = 1.286% kept
T HB2 LYS+ 20 - QD1 LEU 68 5.000% * 0.5803% (0.06 1.0 10.00 0.28 0.29) = 0.580%
T HB3 LEU 7 - QD1 LEU 68 5.000% * 0.1005% (0.14 1.0 10.00 0.02 0.48) = 0.101%
HG LEU 28 - QD1 LEU 7 5.000% * 0.0660% (0.92 1.0 1.00 0.02 0.02) = 0.066%
HG3 ARG+ 47 - QD1 LEU 7 5.000% * 0.0519% (0.73 1.0 1.00 0.02 0.02) = 0.052%
QG LYS+ 109 - QD1 LEU 7 5.000% * 0.0519% (0.73 1.0 1.00 0.02 0.02) = 0.052%
QG LYS+ 119 - QD1 LEU 7 5.000% * 0.0320% (0.45 1.0 1.00 0.02 1.16) = 0.032%
HB3 LEU 28 - QD1 LEU 7 5.000% * 0.0268% (0.38 1.0 1.00 0.02 0.02) = 0.027%
HG LEU 28 - QD1 LEU 68 5.000% * 0.0101% (0.14 1.0 1.00 0.02 0.02) = 0.010%
HB2 ARG+ 74 - QD1 LEU 7 5.000% * 0.0097% (0.14 1.0 1.00 0.02 0.02) = 0.010%
QG LYS+ 109 - QD1 LEU 68 5.000% * 0.0079% (0.11 1.0 1.00 0.02 0.02) = 0.008%
HG3 ARG+ 47 - QD1 LEU 68 5.000% * 0.0079% (0.11 1.0 1.00 0.02 0.02) = 0.008%
QG LYS+ 119 - QD1 LEU 68 5.000% * 0.0049% (0.07 1.0 1.00 0.02 0.02) = 0.005%
HB3 LEU 28 - QD1 LEU 68 5.000% * 0.0041% (0.06 1.0 1.00 0.02 0.02) = 0.004%
HB2 ARG+ 74 - QD1 LEU 68 5.000% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.001%
Peak 662 (1.65, 0.79, 25.04 ppm):
12 chemical-shift based assignments, quality = 0.98, support = 6.26, residual support = 164.5:
O HG LEU 7 - QD2 LEU 7 8.333% * 49.9861% (0.99 10.0 6.03 165.51) = 49.986% kept
O HB2 LEU 7 - QD2 LEU 7 8.333% * 49.4338% (0.98 10.0 6.58 165.51) = 49.434% kept
QB LYS+ 118 - QD2 LEU 7 8.333% * 0.2063% (0.97 1.0 0.08 0.02) = 0.206%
HB3 LYS+ 58 - QD2 LEU 7 8.333% * 0.1604% (0.14 1.0 0.45 0.36) = 0.160%
QD LYS+ 99 - QD2 LEU 7 8.333% * 0.0452% (0.90 1.0 0.02 0.02) = 0.045%
QD LYS+ 119 - QD2 LEU 7 8.333% * 0.0404% (0.80 1.0 0.02 1.16) = 0.040%
QD LYS+ 120 - QD2 LEU 7 8.333% * 0.0346% (0.69 1.0 0.02 0.02) = 0.035%
QD LYS+ 92 - QD2 LEU 7 8.333% * 0.0326% (0.65 1.0 0.02 0.02) = 0.033%
HB2 ARG+ 47 - QD2 LEU 7 8.333% * 0.0245% (0.49 1.0 0.02 0.02) = 0.025%
HG2 LYS+ 34 - QD2 LEU 7 8.333% * 0.0156% (0.31 1.0 0.02 0.02) = 0.016%
HD3 LYS+ 34 - QD2 LEU 7 8.333% * 0.0126% (0.25 1.0 0.02 0.02) = 0.013%
HD3 LYS+ 33 - QD2 LEU 7 8.333% * 0.0078% (0.15 1.0 0.02 1.03) = 0.008%
Peak 663 (1.36, 0.79, 25.04 ppm):
11 chemical-shift based assignments, quality = 0.988, support = 6.1, residual support = 162.1:
O HB3 LEU 7 - QD2 LEU 7 9.091% * 97.9648% (1.00 10.0 6.21 165.51) = 97.965% kept
HB3 LYS+ 58 - QD2 LEU 7 9.091% * 1.5528% (0.70 1.0 0.45 0.36) = 1.553% kept
QG LYS+ 109 - QD2 LEU 7 9.091% * 0.0929% (0.95 1.0 0.02 0.02) = 0.093%
HG3 ARG+ 47 - QD2 LEU 7 9.091% * 0.0929% (0.95 1.0 0.02 0.02) = 0.093%
HG LEU 28 - QD2 LEU 7 9.091% * 0.0674% (0.69 1.0 0.02 0.02) = 0.067%
HB2 LYS+ 20 - QD2 LEU 7 9.091% * 0.0635% (0.65 1.0 0.02 10.46) = 0.064%
HB3 LEU 28 - QD2 LEU 7 9.091% * 0.0635% (0.65 1.0 0.02 0.02) = 0.064%
QG LYS+ 120 - QD2 LEU 7 9.091% * 0.0273% (0.28 1.0 0.02 0.02) = 0.027%
HB3 LEU 35 - QD2 LEU 7 9.091% * 0.0273% (0.28 1.0 0.02 0.02) = 0.027%
QG2 THR 10 - QD2 LEU 7 9.091% * 0.0257% (0.26 1.0 0.02 1.13) = 0.026%
QG LYS+ 119 - QD2 LEU 7 9.091% * 0.0219% (0.22 1.0 0.02 1.16) = 0.022%
Peak 664 (5.15, 0.79, 25.04 ppm):
2 chemical-shift based assignments, quality = 0.983, support = 6.57, residual support = 160.9:
T HA LEU 7 - QD2 LEU 7 50.000% * 97.1721% (0.99 10.00 6.74 165.51) = 97.172% kept
HA PHE 51 - QD2 LEU 7 50.000% * 2.8279% (0.69 1.00 0.84 4.06) = 2.828% kept
Peak 665 (1.26, 1.26, 26.34 ppm):
1 diagonal assignment:
* HG LEU 50 - HG LEU 50 (1.00) kept
Peak 666 (0.87, 1.26, 26.34 ppm):
11 chemical-shift based assignments, quality = 0.873, support = 3.72, residual support = 75.3:
O T QD1 LEU 50 - HG LEU 50 9.091% * 59.7284% (0.98 10.0 10.00 5.10 124.86) = 59.728% kept
T QD1 LEU 68 - HG LEU 50 9.091% * 30.5525% (0.69 1.0 10.00 1.46 0.80) = 30.553% kept
QG2 THR 10 - HG LEU 50 9.091% * 7.0521% (0.78 1.0 1.00 2.97 7.54) = 7.052% kept
QD1 LEU 7 - HG LEU 50 9.091% * 2.3138% (0.98 1.0 1.00 0.77 0.02) = 2.314% kept
T QG2 ILE 9 - HG LEU 50 9.091% * 0.1881% (0.31 1.0 10.00 0.02 0.53) = 0.188%
QD2 LEU 37 - HG LEU 50 9.091% * 0.0466% (0.76 1.0 1.00 0.02 0.02) = 0.047%
QG1 VAL 114 - HG LEU 50 9.091% * 0.0370% (0.61 1.0 1.00 0.02 0.02) = 0.037%
QD1 ILE 9 - HG LEU 50 9.091% * 0.0251% (0.41 1.0 1.00 0.02 0.53) = 0.025%
QG1 VAL 84 - HG LEU 50 9.091% * 0.0208% (0.34 1.0 1.00 0.02 0.02) = 0.021%
QG2 VAL 38 - HG LEU 50 9.091% * 0.0188% (0.31 1.0 1.00 0.02 0.02) = 0.019%
QG2 VAL 39 - HG LEU 50 9.091% * 0.0169% (0.28 1.0 1.00 0.02 0.02) = 0.017%
Peak 667 (1.05, 1.26, 26.34 ppm):
4 chemical-shift based assignments, quality = 0.98, support = 5.3, residual support = 104.6:
O T HB3 LEU 50 - HG LEU 50 25.000% * 83.0337% (0.99 10.0 10.00 5.90 124.86) = 83.034% kept
QG2 THR 10 - HG LEU 50 25.000% * 12.2296% (0.98 1.0 1.00 2.97 7.54) = 12.230% kept
QB ALA 81 - HG LEU 50 25.000% * 2.4209% (0.57 1.0 1.00 1.02 1.74) = 2.421% kept
QD2 LEU 71 - HG LEU 50 25.000% * 2.3158% (0.99 1.0 1.00 0.56 0.02) = 2.316% kept
Peak 668 (1.84, 1.26, 26.34 ppm):
9 chemical-shift based assignments, quality = 0.983, support = 5.53, residual support = 116.9:
O T HB2 LEU 50 - HG LEU 50 11.111% * 93.5879% (1.00 10.0 10.00 5.84 124.86) = 93.588% kept
HB VAL 82 - HG LEU 50 11.111% * 3.5128% (0.61 1.0 1.00 1.24 1.23) = 3.513% kept
HG2 LYS+ 32 - HG LEU 50 11.111% * 2.6032% (0.98 1.0 1.00 0.57 0.02) = 2.603% kept
HG LEU 35 - HG LEU 50 11.111% * 0.0605% (0.65 1.0 1.00 0.02 0.02) = 0.061%
HB2 LEU 35 - HG LEU 50 11.111% * 0.0605% (0.65 1.0 1.00 0.02 0.02) = 0.061%
QB LYS+ 32 - HG LEU 50 11.111% * 0.0568% (0.61 1.0 1.00 0.02 0.02) = 0.057%
HG3 PRO 17 - HG LEU 50 11.111% * 0.0530% (0.57 1.0 1.00 0.02 0.02) = 0.053%
HB3 MET 46 - HG LEU 50 11.111% * 0.0420% (0.45 1.0 1.00 0.02 0.02) = 0.042%
HB2 LYS+ 58 - HG LEU 50 11.111% * 0.0233% (0.25 1.0 1.00 0.02 6.60) = 0.023%
Peak 669 (5.22, 1.26, 26.34 ppm):
3 chemical-shift based assignments, quality = 0.946, support = 5.27, residual support = 117.2:
O T HA LEU 50 - HG LEU 50 33.333% * 93.7025% (0.98 10.0 10.00 5.51 124.86) = 93.703% kept
HA ALA 81 - HG LEU 50 33.333% * 4.4347% (0.53 1.0 1.00 1.76 1.74) = 4.435% kept
HA TYR 22 - HG LEU 50 33.333% * 1.8628% (0.25 1.0 1.00 1.56 7.30) = 1.863% kept
Peak 670 (0.86, 0.86, 25.69 ppm):
2 diagonal assignments:
* QD1 LEU 50 - QD1 LEU 50 (1.00) kept
QD1 LEU 68 - QD1 LEU 68 (0.17) kept
Peak 671 (1.26, 0.86, 25.69 ppm):
18 chemical-shift based assignments, quality = 0.638, support = 3.59, residual support = 64.6:
O T HG LEU 50 - QD1 LEU 50 5.556% * 49.4865% (0.92 10.0 10.00 5.10 124.86) = 49.487% kept
T QG2 THR 10 - QD1 LEU 50 5.556% * 27.6614% (0.52 1.0 10.00 2.46 7.54) = 27.661% kept
T HB3 LYS+ 58 - QD1 LEU 50 5.556% * 10.1034% (0.19 1.0 10.00 2.38 6.60) = 10.103% kept
T HG LEU 50 - QD1 LEU 68 5.556% * 7.8504% (0.20 1.0 10.00 1.46 0.80) = 7.850% kept
T QG2 THR 10 - QD1 LEU 68 5.556% * 2.8669% (0.11 1.0 10.00 0.95 0.60) = 2.867% kept
T HB3 LYS+ 58 - QD1 LEU 68 5.556% * 0.8613% (0.04 1.0 10.00 0.78 0.39) = 0.861%
HB3 LEU 61 - QD1 LEU 50 5.556% * 0.6674% (0.73 1.0 1.00 0.34 0.87) = 0.667%
HG LEU 31 - QD1 LEU 50 5.556% * 0.3440% (1.00 1.0 1.00 0.13 0.02) = 0.344%
T HG13 ILE 79 - QD1 LEU 68 5.556% * 0.0479% (0.09 1.0 10.00 0.02 0.02) = 0.048%
QB ALA 116 - QD1 LEU 50 5.556% * 0.0261% (0.49 1.0 1.00 0.02 0.02) = 0.026%
HG13 ILE 79 - QD1 LEU 50 5.556% * 0.0220% (0.41 1.0 1.00 0.02 4.27) = 0.022%
QG LYS+ 99 - QD1 LEU 50 5.556% * 0.0220% (0.41 1.0 1.00 0.02 0.02) = 0.022%
HG LEU 31 - QD1 LEU 68 5.556% * 0.0116% (0.22 1.0 1.00 0.02 0.02) = 0.012%
HB3 LEU 61 - QD1 LEU 68 5.556% * 0.0085% (0.16 1.0 1.00 0.02 0.12) = 0.008%
HB3 LEU 31 - QD1 LEU 50 5.556% * 0.0083% (0.15 1.0 1.00 0.02 0.02) = 0.008%
QB ALA 116 - QD1 LEU 68 5.556% * 0.0057% (0.11 1.0 1.00 0.02 0.02) = 0.006%
QG LYS+ 99 - QD1 LEU 68 5.556% * 0.0048% (0.09 1.0 1.00 0.02 0.02) = 0.005%
HB3 LEU 31 - QD1 LEU 68 5.556% * 0.0018% (0.03 1.0 1.00 0.02 0.02) = 0.002%
Peak 672 (1.84, 0.86, 25.69 ppm):
18 chemical-shift based assignments, quality = 0.903, support = 4.52, residual support = 102.3:
O T HB2 LEU 50 - QD1 LEU 50 5.556% * 81.7840% (1.00 10.0 10.00 5.41 124.86) = 81.784% kept
T HB VAL 82 - QD1 LEU 50 5.556% * 12.1078% (0.61 1.0 10.00 0.49 1.23) = 12.108% kept
T HB2 LEU 50 - QD1 LEU 68 5.556% * 5.1861% (0.22 1.0 10.00 0.58 0.80) = 5.186% kept
T HB3 MET 46 - QD1 LEU 50 5.556% * 0.3667% (0.45 1.0 10.00 0.02 0.02) = 0.367%
T HB VAL 82 - QD1 LEU 68 5.556% * 0.1078% (0.13 1.0 10.00 0.02 0.02) = 0.108%
HG2 LYS+ 32 - QD1 LEU 50 5.556% * 0.0802% (0.98 1.0 1.00 0.02 0.02) = 0.080%
T HB3 MET 46 - QD1 LEU 68 5.556% * 0.0797% (0.10 1.0 10.00 0.02 0.02) = 0.080%
HG LEU 35 - QD1 LEU 50 5.556% * 0.0529% (0.65 1.0 1.00 0.02 0.02) = 0.053%
HB2 LEU 35 - QD1 LEU 50 5.556% * 0.0529% (0.65 1.0 1.00 0.02 0.02) = 0.053%
QB LYS+ 32 - QD1 LEU 50 5.556% * 0.0496% (0.61 1.0 1.00 0.02 0.02) = 0.050%
HG3 PRO 17 - QD1 LEU 50 5.556% * 0.0463% (0.57 1.0 1.00 0.02 0.02) = 0.046%
HB2 LYS+ 58 - QD1 LEU 50 5.556% * 0.0204% (0.25 1.0 1.00 0.02 6.60) = 0.020%
HG2 LYS+ 32 - QD1 LEU 68 5.556% * 0.0174% (0.21 1.0 1.00 0.02 0.02) = 0.017%
HB2 LEU 35 - QD1 LEU 68 5.556% * 0.0115% (0.14 1.0 1.00 0.02 0.34) = 0.011%
HG LEU 35 - QD1 LEU 68 5.556% * 0.0115% (0.14 1.0 1.00 0.02 0.34) = 0.011%
QB LYS+ 32 - QD1 LEU 68 5.556% * 0.0108% (0.13 1.0 1.00 0.02 0.02) = 0.011%
HG3 PRO 17 - QD1 LEU 68 5.556% * 0.0101% (0.12 1.0 1.00 0.02 0.24) = 0.010%
HB2 LYS+ 58 - QD1 LEU 68 5.556% * 0.0044% (0.05 1.0 1.00 0.02 0.39) = 0.004%
Peak 673 (1.05, 0.86, 25.69 ppm):
8 chemical-shift based assignments, quality = 0.91, support = 3.65, residual support = 59.3:
T QG2 THR 10 - QD1 LEU 50 12.500% * 45.6133% (0.98 1.0 10.00 2.46 7.54) = 45.613% kept
O T HB3 LEU 50 - QD1 LEU 50 12.500% * 44.7119% (0.97 10.0 10.00 5.48 124.86) = 44.712% kept
T QG2 THR 10 - QD1 LEU 68 12.500% * 4.7275% (0.21 1.0 10.00 0.95 0.60) = 4.727% kept
T HB3 LEU 50 - QD1 LEU 68 12.500% * 3.5395% (0.21 1.0 10.00 0.73 0.80) = 3.540% kept
QD2 LEU 71 - QD1 LEU 50 12.500% * 1.2831% (0.97 1.0 1.00 0.57 0.02) = 1.283% kept
T QD2 LEU 71 - QD1 LEU 68 12.500% * 0.0972% (0.21 1.0 10.00 0.02 4.21) = 0.097%
QB ALA 81 - QD1 LEU 50 12.500% * 0.0226% (0.49 1.0 1.00 0.02 1.74) = 0.023%
QB ALA 81 - QD1 LEU 68 12.500% * 0.0049% (0.11 1.0 1.00 0.02 0.02) = 0.005%
Peak 674 (5.23, 0.86, 25.69 ppm):
6 chemical-shift based assignments, quality = 0.78, support = 4.27, residual support = 87.1:
T HA LEU 50 - QD1 LEU 50 16.667% * 68.1341% (1.00 10.00 5.18 124.86) = 68.134% kept
T HA TYR 22 - QD1 LEU 50 16.667% * 25.6284% (0.38 10.00 2.57 7.30) = 25.628% kept
T HA TYR 22 - QD1 LEU 68 16.667% * 4.7104% (0.08 10.00 1.69 2.46) = 4.710% kept
HA ALA 81 - QD1 LEU 50 16.667% * 0.6938% (0.69 1.00 0.30 1.74) = 0.694%
T HA ALA 81 - QD1 LEU 68 16.667% * 0.6854% (0.15 10.00 0.13 0.02) = 0.685%
T HA LEU 50 - QD1 LEU 68 16.667% * 0.1481% (0.22 10.00 0.02 0.80) = 0.148%
Peak 675 (4.80, 4.80, 54.49 ppm):
2 diagonal assignments:
* HA GLN 49 - HA GLN 49 (0.99) kept
HA ASN 12 - HA ASN 12 (0.04) kept
Peak 676 (1.60, 4.80, 54.49 ppm):
24 chemical-shift based assignments, quality = 0.862, support = 5.63, residual support = 133.1:
O T HB3 GLN 49 - HA GLN 49 4.167% * 83.8454% (0.95 10.0 10.00 6.42 156.11) = 83.845% kept
HB2 LEU 57 - HA GLN 49 4.167% * 4.8838% (0.60 1.0 1.00 1.85 39.82) = 4.884% kept
HB3 LYS+ 58 - HA GLN 49 4.167% * 3.8883% (0.34 1.0 1.00 2.60 1.10) = 3.888% kept
T HB3 GLN 49 - HA ASN 12 4.167% * 3.1568% (0.19 1.0 10.00 0.38 3.09) = 3.157% kept
HG2 ARG+ 47 - HA GLN 49 4.167% * 2.5249% (0.44 1.0 1.00 1.30 3.25) = 2.525% kept
QD LYS+ 58 - HA GLN 49 4.167% * 1.3156% (0.41 1.0 1.00 0.74 1.10) = 1.316% kept
QD LYS+ 66 - HA GLN 49 4.167% * 0.0852% (0.97 1.0 1.00 0.02 0.02) = 0.085%
HB3 LEU 37 - HA GLN 49 4.167% * 0.0838% (0.95 1.0 1.00 0.02 0.02) = 0.084%
QB ARG+ 115 - HA GLN 49 4.167% * 0.0457% (0.52 1.0 1.00 0.02 0.02) = 0.046%
HB VAL 73 - HA GLN 49 4.167% * 0.0242% (0.27 1.0 1.00 0.02 0.02) = 0.024%
HG3 LYS+ 34 - HA GLN 49 4.167% * 0.0217% (0.25 1.0 1.00 0.02 0.02) = 0.022%
HD3 LYS+ 33 - HA GLN 49 4.167% * 0.0217% (0.25 1.0 1.00 0.02 0.02) = 0.022%
QD LYS+ 66 - HA ASN 12 4.167% * 0.0169% (0.19 1.0 1.00 0.02 0.17) = 0.017%
HB3 LEU 37 - HA ASN 12 4.167% * 0.0166% (0.19 1.0 1.00 0.02 2.26) = 0.017%
HD3 LYS+ 34 - HA GLN 49 4.167% * 0.0134% (0.15 1.0 1.00 0.02 0.02) = 0.013%
HB2 LEU 57 - HA ASN 12 4.167% * 0.0104% (0.12 1.0 1.00 0.02 0.02) = 0.010%
QB ARG+ 115 - HA ASN 12 4.167% * 0.0090% (0.10 1.0 1.00 0.02 0.02) = 0.009%
HG2 ARG+ 47 - HA ASN 12 4.167% * 0.0077% (0.09 1.0 1.00 0.02 0.02) = 0.008%
QD LYS+ 58 - HA ASN 12 4.167% * 0.0071% (0.08 1.0 1.00 0.02 5.81) = 0.007%
HB3 LYS+ 58 - HA ASN 12 4.167% * 0.0059% (0.07 1.0 1.00 0.02 5.81) = 0.006%
HB VAL 73 - HA ASN 12 4.167% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.005%
HG3 LYS+ 34 - HA ASN 12 4.167% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004%
HD3 LYS+ 33 - HA ASN 12 4.167% * 0.0043% (0.05 1.0 1.00 0.02 0.02) = 0.004%
HD3 LYS+ 34 - HA ASN 12 4.167% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003%
Peak 677 (2.04, 4.80, 54.49 ppm):
26 chemical-shift based assignments, quality = 0.828, support = 5.71, residual support = 132.2:
O T HG3 GLN 49 - HA GLN 49 3.846% * 84.5774% (0.93 10.0 10.00 6.62 156.11) = 84.577% kept
T HB ILE 79 - HA ASN 12 3.846% * 6.8627% (0.16 1.0 10.00 0.97 0.02) = 6.863% kept
T HG3 GLN 49 - HA ASN 12 3.846% * 6.0222% (0.18 1.0 10.00 0.72 3.09) = 6.022% kept
QB MET 18 - HA GLN 49 3.846% * 1.8974% (0.91 1.0 1.00 0.46 0.02) = 1.897% kept
QG MET 96 - HA GLN 49 3.846% * 0.0894% (0.99 1.0 1.00 0.02 0.02) = 0.089%
HB VAL 97 - HA GLN 49 3.846% * 0.0886% (0.98 1.0 1.00 0.02 0.02) = 0.089%
HB VAL 114 - HA GLN 49 3.846% * 0.0776% (0.85 1.0 1.00 0.02 0.02) = 0.078%
QB LYS+ 99 - HA GLN 49 3.846% * 0.0716% (0.79 1.0 1.00 0.02 0.02) = 0.072%
HB ILE 79 - HA GLN 49 3.846% * 0.0716% (0.79 1.0 1.00 0.02 1.82) = 0.072%
HG3 GLU- 60 - HA GLN 49 3.846% * 0.0401% (0.44 1.0 1.00 0.02 1.12) = 0.040%
HG3 MET 46 - HA GLN 49 3.846% * 0.0249% (0.27 1.0 1.00 0.02 0.63) = 0.025%
HB3 LYS+ 34 - HA GLN 49 3.846% * 0.0199% (0.22 1.0 1.00 0.02 0.02) = 0.020%
HB2 GLN 56 - HA GLN 49 3.846% * 0.0177% (0.20 1.0 1.00 0.02 0.24) = 0.018%
QG MET 96 - HA ASN 12 3.846% * 0.0177% (0.20 1.0 1.00 0.02 0.02) = 0.018%
HB VAL 97 - HA ASN 12 3.846% * 0.0175% (0.19 1.0 1.00 0.02 0.02) = 0.018%
QB MET 18 - HA ASN 12 3.846% * 0.0163% (0.18 1.0 1.00 0.02 0.02) = 0.016%
HB VAL 38 - HA GLN 49 3.846% * 0.0157% (0.17 1.0 1.00 0.02 0.02) = 0.016%
HB2 LEU 31 - HA GLN 49 3.846% * 0.0157% (0.17 1.0 1.00 0.02 0.02) = 0.016%
HB VAL 114 - HA ASN 12 3.846% * 0.0153% (0.17 1.0 1.00 0.02 0.02) = 0.015%
QB LYS+ 99 - HA ASN 12 3.846% * 0.0142% (0.16 1.0 1.00 0.02 0.02) = 0.014%
HG3 GLU- 60 - HA ASN 12 3.846% * 0.0079% (0.09 1.0 1.00 0.02 2.43) = 0.008%
HG3 MET 46 - HA ASN 12 3.846% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005%
HB3 LYS+ 34 - HA ASN 12 3.846% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.004%
HB2 GLN 56 - HA ASN 12 3.846% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004%
HB2 LEU 31 - HA ASN 12 3.846% * 0.0031% (0.03 1.0 1.00 0.02 0.58) = 0.003%
HB VAL 38 - HA ASN 12 3.846% * 0.0031% (0.03 1.0 1.00 0.02 0.74) = 0.003%
Peak 678 (2.22, 4.80, 54.49 ppm):
10 chemical-shift based assignments, quality = 0.911, support = 5.91, residual support = 138.0:
O T HG2 GLN 49 - HA GLN 49 10.000% * 88.2807% (0.97 10.0 10.00 6.58 156.11) = 88.281% kept
T HG2 GLN 49 - HA ASN 12 10.000% * 5.2018% (0.19 1.0 10.00 0.60 3.09) = 5.202% kept
HG2 MET 46 - HA GLN 49 10.000% * 4.1660% (0.72 1.0 1.00 1.27 0.63) = 4.166% kept
HG2 PRO 23 - HA GLN 49 10.000% * 2.1825% (0.82 1.0 1.00 0.58 0.56) = 2.182% kept
QG GLU- 94 - HA GLN 49 10.000% * 0.0808% (0.88 1.0 1.00 0.02 0.02) = 0.081%
HG3 GLU- 36 - HA GLN 49 10.000% * 0.0370% (0.41 1.0 1.00 0.02 0.02) = 0.037%
QG GLU- 94 - HA ASN 12 10.000% * 0.0160% (0.17 1.0 1.00 0.02 0.02) = 0.016%
HG2 PRO 23 - HA ASN 12 10.000% * 0.0149% (0.16 1.0 1.00 0.02 0.83) = 0.015%
HG2 MET 46 - HA ASN 12 10.000% * 0.0129% (0.14 1.0 1.00 0.02 0.02) = 0.013%
HG3 GLU- 36 - HA ASN 12 10.000% * 0.0073% (0.08 1.0 1.00 0.02 3.14) = 0.007%
Peak 679 (4.40, 4.40, 54.49 ppm):
1 diagonal assignment:
* HA GLN 56 - HA GLN 56 (0.84) kept
Peak 680 (2.31, 4.40, 54.49 ppm):
1 chemical-shift based assignment, quality = 0.828, support = 7.55, residual support = 186.0:
O T HG2 GLN 56 - HA GLN 56 100.000% *100.0000% (0.83 10.0 10.00 7.55 186.01) = 100.000% kept
Peak 681 (1.92, 1.92, 28.93 ppm):
1 diagonal assignment:
* HB3 GLN 56 - HB3 GLN 56 (0.92) kept
Peak 682 (2.06, 2.06, 28.93 ppm):
1 diagonal assignment:
* HB2 GLN 56 - HB2 GLN 56 (0.92) kept
Peak 684 (2.07, 1.92, 28.93 ppm):
7 chemical-shift based assignments, quality = 0.68, support = 5.79, residual support = 181.9:
O T HB2 GLN 56 - HB3 GLN 56 14.286% * 70.8608% (0.82 10.0 10.00 5.49 186.01) = 70.861% kept
O T HG3 GLN 56 - HB3 GLN 56 14.286% * 26.9518% (0.31 10.0 10.00 7.00 186.01) = 26.952% kept
HB VAL 38 - HB3 GLN 56 14.286% * 1.6890% (0.85 1.0 1.00 0.46 0.02) = 1.689% kept
HB VAL 43 - HB3 GLN 56 14.286% * 0.3936% (0.85 1.0 1.00 0.11 0.02) = 0.394%
HB2 LEU 31 - HB3 GLN 56 14.286% * 0.0729% (0.85 1.0 1.00 0.02 0.02) = 0.073%
HB2 LEU 28 - HB3 GLN 56 14.286% * 0.0197% (0.23 1.0 1.00 0.02 0.02) = 0.020%
HG3 GLN 49 - HB3 GLN 56 14.286% * 0.0122% (0.14 1.0 1.00 0.02 0.24) = 0.012%
Peak 685 (1.92, 2.06, 28.93 ppm):
8 chemical-shift based assignments, quality = 0.896, support = 5.2, residual support = 174.6:
O T HB3 GLN 56 - HB2 GLN 56 12.500% * 93.7575% (0.91 10.0 10.00 5.49 186.01) = 93.757% kept
QB GLU- 94 - HB2 GLN 56 12.500% * 3.3313% (0.88 1.0 1.00 0.73 3.24) = 3.331% kept
HB3 GLU- 19 - HB2 GLN 56 12.500% * 2.6935% (0.59 1.0 1.00 0.88 2.55) = 2.693% kept
HB2 LYS+ 66 - HB2 GLN 56 12.500% * 0.0848% (0.82 1.0 1.00 0.02 0.02) = 0.085%
HB3 LYS+ 33 - HB2 GLN 56 12.500% * 0.0650% (0.63 1.0 1.00 0.02 0.02) = 0.065%
HB2 LEU 71 - HB2 GLN 56 12.500% * 0.0323% (0.31 1.0 1.00 0.02 0.85) = 0.032%
HG3 GLU- 3 - HB2 GLN 56 12.500% * 0.0211% (0.20 1.0 1.00 0.02 0.02) = 0.021%
QB GLU- 101 - HB2 GLN 56 12.500% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.015%
Peak 686 (2.30, 2.06, 28.93 ppm):
2 chemical-shift based assignments, quality = 0.883, support = 5.95, residual support = 186.0:
O HG2 GLN 56 - HB2 GLN 56 50.000% * 99.9860% (0.88 10.0 5.95 186.01) = 99.986% kept
HG2 GLU- 19 - HB2 GLN 56 50.000% * 0.0140% (0.12 1.0 0.02 2.55) = 0.014%
Peak 687 (2.30, 1.92, 28.93 ppm):
2 chemical-shift based assignments, quality = 0.883, support = 6.92, residual support = 186.0:
O T HG2 GLN 56 - HB3 GLN 56 50.000% * 99.9860% (0.88 10.0 10.00 6.92 186.01) = 99.986% kept
HG2 GLU- 19 - HB3 GLN 56 50.000% * 0.0140% (0.12 1.0 1.00 0.02 2.55) = 0.014%
Peak 688 (4.40, 1.92, 28.93 ppm):
10 chemical-shift based assignments, quality = 0.901, support = 6.46, residual support = 171.8:
O T HA GLN 56 - HB3 GLN 56 10.000% * 92.2805% (0.91 10.0 10.00 6.91 186.01) = 92.281% kept
HA1 GLY 59 - HB3 GLN 56 10.000% * 6.2907% (0.90 1.0 1.00 1.38 2.18) = 6.291% kept
HA ASP- 70 - HB3 GLN 56 10.000% * 1.0957% (0.66 1.0 1.00 0.32 0.02) = 1.096% kept
HB THR 42 - HB3 GLN 56 10.000% * 0.0712% (0.70 1.0 1.00 0.02 0.02) = 0.071%
HA ASP- 30 - HB3 GLN 56 10.000% * 0.0602% (0.59 1.0 1.00 0.02 0.02) = 0.060%
HA SER 113 - HB3 GLN 56 10.000% * 0.0565% (0.56 1.0 1.00 0.02 0.02) = 0.056%
HA SER 103 - HB3 GLN 56 10.000% * 0.0453% (0.45 1.0 1.00 0.02 0.02) = 0.045%
HA TYR 107 - HB3 GLN 56 10.000% * 0.0417% (0.41 1.0 1.00 0.02 0.02) = 0.042%
HA ARG+ 110 - HB3 GLN 56 10.000% * 0.0349% (0.34 1.0 1.00 0.02 0.02) = 0.035%
HA LYS+ 58 - HB3 GLN 56 10.000% * 0.0232% (0.23 1.0 1.00 0.02 5.29) = 0.023%
Peak 689 (4.40, 2.06, 28.93 ppm):
10 chemical-shift based assignments, quality = 0.9, support = 5.65, residual support = 172.8:
O T HA GLN 56 - HB2 GLN 56 10.000% * 92.8402% (0.91 10.0 10.00 6.01 186.01) = 92.840% kept
HA1 GLY 59 - HB2 GLN 56 10.000% * 5.2111% (0.90 1.0 1.00 1.14 2.18) = 5.211% kept
HA ASP- 70 - HB2 GLN 56 10.000% * 1.6137% (0.66 1.0 1.00 0.47 0.02) = 1.614% kept
HB THR 42 - HB2 GLN 56 10.000% * 0.0716% (0.70 1.0 1.00 0.02 0.02) = 0.072%
HA ASP- 30 - HB2 GLN 56 10.000% * 0.0606% (0.59 1.0 1.00 0.02 0.02) = 0.061%
HA SER 113 - HB2 GLN 56 10.000% * 0.0568% (0.56 1.0 1.00 0.02 0.02) = 0.057%
HA SER 103 - HB2 GLN 56 10.000% * 0.0456% (0.45 1.0 1.00 0.02 0.02) = 0.046%
HA TYR 107 - HB2 GLN 56 10.000% * 0.0420% (0.41 1.0 1.00 0.02 0.02) = 0.042%
HA ARG+ 110 - HB2 GLN 56 10.000% * 0.0352% (0.34 1.0 1.00 0.02 0.02) = 0.035%
HA LYS+ 58 - HB2 GLN 56 10.000% * 0.0234% (0.23 1.0 1.00 0.02 5.29) = 0.023%
Peak 691 (2.09, 2.09, 34.43 ppm):
1 diagonal assignment:
* HG3 GLN 56 - HG3 GLN 56 (0.92) kept
Peak 692 (2.31, 2.31, 34.43 ppm):
1 diagonal assignment:
* HG2 GLN 56 - HG2 GLN 56 (0.92) kept
Peak 693 (2.09, 2.31, 34.43 ppm):
6 chemical-shift based assignments, quality = 0.916, support = 7.07, residual support = 183.9:
O T HG3 GLN 56 - HG2 GLN 56 16.667% * 98.8405% (0.92 10.0 10.00 7.16 186.01) = 98.841% kept
HB2 LEU 28 - HG2 GLN 56 16.667% * 1.0562% (0.92 1.0 1.00 0.21 0.02) = 1.056% kept
HB VAL 43 - HG2 GLN 56 16.667% * 0.0485% (0.45 1.0 1.00 0.02 0.02) = 0.049%
HB2 LYS+ 34 - HG2 GLN 56 16.667% * 0.0277% (0.26 1.0 1.00 0.02 0.02) = 0.028%
HB2 LEU 31 - HG2 GLN 56 16.667% * 0.0135% (0.13 1.0 1.00 0.02 0.02) = 0.013%
HB VAL 38 - HG2 GLN 56 16.667% * 0.0135% (0.13 1.0 1.00 0.02 0.02) = 0.013%
Peak 694 (1.92, 2.31, 34.43 ppm):
7 chemical-shift based assignments, quality = 0.901, support = 6.51, residual support = 172.3:
O T HB3 GLN 56 - HG2 GLN 56 14.286% * 92.5586% (0.92 10.0 10.00 6.92 186.01) = 92.559% kept
HB3 GLU- 19 - HG2 GLN 56 14.286% * 5.6477% (0.71 1.0 1.00 1.59 2.55) = 5.648% kept
HB2 LEU 71 - HG2 GLN 56 14.286% * 1.5693% (0.41 1.0 1.00 0.75 0.85) = 1.569% kept
QB GLU- 94 - HG2 GLN 56 14.286% * 0.0832% (0.83 1.0 1.00 0.02 3.24) = 0.083%
HB2 LYS+ 66 - HG2 GLN 56 14.286% * 0.0743% (0.74 1.0 1.00 0.02 0.02) = 0.074%
HB3 LYS+ 33 - HG2 GLN 56 14.286% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.053%
HG3 GLU- 3 - HG2 GLN 56 14.286% * 0.0143% (0.14 1.0 1.00 0.02 0.02) = 0.014%
Peak 695 (1.92, 2.09, 34.43 ppm):
7 chemical-shift based assignments, quality = 0.901, support = 6.42, residual support = 168.4:
O T HB3 GLN 56 - HG3 GLN 56 14.286% * 90.4284% (0.92 10.0 10.00 7.00 186.01) = 90.428% kept
QB GLU- 94 - HG3 GLN 56 14.286% * 3.9055% (0.83 1.0 1.00 0.96 3.24) = 3.905% kept
HB3 GLU- 19 - HG3 GLN 56 14.286% * 3.7452% (0.71 1.0 1.00 1.08 2.55) = 3.745% kept
HB2 LEU 71 - HG3 GLN 56 14.286% * 1.7831% (0.41 1.0 1.00 0.88 0.85) = 1.783% kept
HB2 LYS+ 66 - HG3 GLN 56 14.286% * 0.0726% (0.74 1.0 1.00 0.02 0.02) = 0.073%
HB3 LYS+ 33 - HG3 GLN 56 14.286% * 0.0513% (0.52 1.0 1.00 0.02 0.02) = 0.051%
HG3 GLU- 3 - HG3 GLN 56 14.286% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.014%
Peak 696 (2.31, 2.09, 34.43 ppm):
1 chemical-shift based assignment, quality = 0.907, support = 7.16, residual support = 186.0:
O T HG2 GLN 56 - HG3 GLN 56 100.000% *100.0000% (0.91 10.0 10.00 7.16 186.01) = 100.000% kept
Peak 697 (4.40, 2.09, 34.43 ppm):
10 chemical-shift based assignments, quality = 0.905, support = 6.65, residual support = 163.3:
O T HA GLN 56 - HG3 GLN 56 10.000% * 87.6665% (0.92 10.0 10.00 7.34 186.01) = 87.667% kept
HA1 GLY 59 - HG3 GLN 56 10.000% * 8.6320% (0.91 1.0 1.00 1.99 2.18) = 8.632% kept
HA ASP- 70 - HG3 GLN 56 10.000% * 3.3850% (0.67 1.0 1.00 1.05 0.02) = 3.385% kept
HB THR 42 - HG3 GLN 56 10.000% * 0.0676% (0.71 1.0 1.00 0.02 0.02) = 0.068%
HA ASP- 30 - HG3 GLN 56 10.000% * 0.0572% (0.60 1.0 1.00 0.02 0.02) = 0.057%
HA SER 113 - HG3 GLN 56 10.000% * 0.0536% (0.56 1.0 1.00 0.02 0.02) = 0.054%
HA SER 103 - HG3 GLN 56 10.000% * 0.0431% (0.45 1.0 1.00 0.02 0.02) = 0.043%
HA TYR 107 - HG3 GLN 56 10.000% * 0.0397% (0.41 1.0 1.00 0.02 0.02) = 0.040%
HA ARG+ 110 - HG3 GLN 56 10.000% * 0.0332% (0.35 1.0 1.00 0.02 0.02) = 0.033%
HA LYS+ 58 - HG3 GLN 56 10.000% * 0.0221% (0.23 1.0 1.00 0.02 5.29) = 0.022%
Peak 698 (4.40, 2.31, 34.43 ppm):
10 chemical-shift based assignments, quality = 0.903, support = 6.81, residual support = 162.9:
O T HA GLN 56 - HG2 GLN 56 10.000% * 87.4676% (0.92 10.0 10.00 7.55 186.01) = 87.468% kept
HA1 GLY 59 - HG2 GLN 56 10.000% * 8.6726% (0.91 1.0 1.00 2.01 2.18) = 8.673% kept
HA ASP- 70 - HG2 GLN 56 10.000% * 3.4220% (0.67 1.0 1.00 1.07 0.02) = 3.422% kept
HA SER 103 - HG2 GLN 56 10.000% * 0.1650% (0.45 1.0 1.00 0.08 0.02) = 0.165%
HB THR 42 - HG2 GLN 56 10.000% * 0.0674% (0.71 1.0 1.00 0.02 0.02) = 0.067%
HA ASP- 30 - HG2 GLN 56 10.000% * 0.0571% (0.60 1.0 1.00 0.02 0.02) = 0.057%
HA SER 113 - HG2 GLN 56 10.000% * 0.0535% (0.56 1.0 1.00 0.02 0.02) = 0.054%
HA TYR 107 - HG2 GLN 56 10.000% * 0.0396% (0.41 1.0 1.00 0.02 0.02) = 0.040%
HA ARG+ 110 - HG2 GLN 56 10.000% * 0.0331% (0.35 1.0 1.00 0.02 0.02) = 0.033%
HA LYS+ 58 - HG2 GLN 56 10.000% * 0.0220% (0.23 1.0 1.00 0.02 5.29) = 0.022%
Peak 699 (4.83, 4.83, 54.49 ppm):
2 diagonal assignments:
* HA ASN 12 - HA ASN 12 (0.99) kept
HA GLN 49 - HA GLN 49 (0.04) kept
Peak 700 (2.82, 4.83, 54.49 ppm):
2 chemical-shift based assignments, quality = 0.87, support = 4.09, residual support = 109.1:
O T HB3 ASN 12 - HA ASN 12 50.000% * 85.3321% (0.99 10.0 10.00 4.49 127.28) = 85.332% kept
T HB3 ASN 12 - HA GLN 49 50.000% * 14.6679% (0.20 1.0 10.00 1.74 3.09) = 14.668% kept
Peak 701 (3.08, 4.83, 54.49 ppm):
10 chemical-shift based assignments, quality = 0.796, support = 3.57, residual support = 95.7:
O T HB2 ASN 12 - HA ASN 12 10.000% * 74.7824% (0.99 10.0 10.00 4.38 127.28) = 74.782% kept
T HB2 ASN 12 - HA GLN 49 10.000% * 12.8545% (0.20 1.0 10.00 1.74 3.09) = 12.854% kept
T HB2 TYR 107 - HA ASN 12 10.000% * 7.5138% (0.34 1.0 10.00 0.59 0.02) = 7.514% kept
T HD2 ARG+ 47 - HA GLN 49 10.000% * 4.5871% (0.18 1.0 10.00 0.67 3.25) = 4.587% kept
HB2 PHE 91 - HA ASN 12 10.000% * 0.0707% (0.93 1.0 1.00 0.02 1.08) = 0.071%
HD2 ARG+ 47 - HA ASN 12 10.000% * 0.0690% (0.91 1.0 1.00 0.02 0.02) = 0.069%
T HB2 TYR 107 - HA GLN 49 10.000% * 0.0505% (0.07 1.0 10.00 0.02 0.02) = 0.050%
HE2 LYS+ 34 - HA ASN 12 10.000% * 0.0484% (0.64 1.0 1.00 0.02 0.02) = 0.048%
HB2 PHE 91 - HA GLN 49 10.000% * 0.0140% (0.18 1.0 1.00 0.02 0.48) = 0.014%
HE2 LYS+ 34 - HA GLN 49 10.000% * 0.0096% (0.13 1.0 1.00 0.02 0.02) = 0.010%
Peak 702 (2.82, 2.82, 38.31 ppm):
1 diagonal assignment:
* HB3 ASN 12 - HB3 ASN 12 (0.89) kept
Peak 706 (4.34, 4.34, 56.43 ppm):
3 diagonal assignments:
* HA ASN 29 - HA ASN 29 (0.76) kept
HA ASP- 75 - HA ASP- 75 (0.22) kept
HA ASP- 55 - HA ASP- 55 (0.07) kept
Peak 707 (2.61, 4.34, 56.43 ppm):
30 chemical-shift based assignments, quality = 0.622, support = 3.43, residual support = 66.1:
O T QB ASN 29 - HA ASN 29 3.333% * 70.0558% (0.78 10.0 10.00 3.66 82.42) = 70.056% kept
O T HB3 ASP- 75 - HA ASP- 75 3.333% * 21.1137% (0.24 10.0 10.00 3.53 35.65) = 21.114% kept
HB3 ASP- 6 - HA ASP- 75 3.333% * 3.3043% (0.28 1.0 1.00 2.64 11.92) = 3.304% kept
HB3 ASP- 6 - HA ASN 29 3.333% * 1.2706% (0.78 1.0 1.00 0.37 0.02) = 1.271% kept
T QB ASN 29 - HA ASP- 75 3.333% * 1.1146% (0.28 1.0 10.00 0.09 0.02) = 1.115% kept
HB3 TYR 5 - HA ASP- 75 3.333% * 1.0490% (0.12 1.0 1.00 2.02 38.33) = 1.049% kept
T HB3 ASP- 75 - HA ASN 29 3.333% * 0.5852% (0.65 1.0 10.00 0.02 0.02) = 0.585%
HB3 HIS 80 - HA ASN 29 3.333% * 0.4918% (0.51 1.0 1.00 0.22 0.02) = 0.492%
HB3 HIS 80 - HA ASP- 75 3.333% * 0.4818% (0.18 1.0 1.00 0.59 0.11) = 0.482%
T QB ASN 29 - HA ASP- 55 3.333% * 0.1166% (0.13 1.0 10.00 0.02 0.25) = 0.117%
T HB3 ASP- 75 - HA ASP- 55 3.333% * 0.0974% (0.11 1.0 10.00 0.02 0.02) = 0.097%
QE LYS+ 99 - HA ASN 29 3.333% * 0.0699% (0.78 1.0 1.00 0.02 0.02) = 0.070%
HB3 ASP- 93 - HA ASN 29 3.333% * 0.0397% (0.44 1.0 1.00 0.02 0.02) = 0.040%
HB3 TYR 5 - HA ASN 29 3.333% * 0.0288% (0.32 1.0 1.00 0.02 0.02) = 0.029%
QE LYS+ 99 - HA ASP- 75 3.333% * 0.0252% (0.28 1.0 1.00 0.02 0.02) = 0.025%
HB3 ASP- 70 - HA ASN 29 3.333% * 0.0239% (0.27 1.0 1.00 0.02 0.02) = 0.024%
QB MET 102 - HA ASN 29 3.333% * 0.0216% (0.24 1.0 1.00 0.02 0.18) = 0.022%
HE3 LYS+ 32 - HA ASN 29 3.333% * 0.0195% (0.22 1.0 1.00 0.02 2.11) = 0.019%
HB3 ASP- 93 - HA ASP- 75 3.333% * 0.0143% (0.16 1.0 1.00 0.02 0.02) = 0.014%
QE LYS+ 99 - HA ASP- 55 3.333% * 0.0116% (0.13 1.0 1.00 0.02 0.02) = 0.012%
HB3 ASP- 6 - HA ASP- 55 3.333% * 0.0116% (0.13 1.0 1.00 0.02 0.02) = 0.012%
HB3 ASP- 70 - HA ASP- 75 3.333% * 0.0086% (0.10 1.0 1.00 0.02 0.02) = 0.009%
QB MET 102 - HA ASP- 75 3.333% * 0.0078% (0.09 1.0 1.00 0.02 0.02) = 0.008%
HB3 HIS 80 - HA ASP- 55 3.333% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.008%
HE3 LYS+ 32 - HA ASP- 75 3.333% * 0.0070% (0.08 1.0 1.00 0.02 0.02) = 0.007%
HB3 ASP- 93 - HA ASP- 55 3.333% * 0.0066% (0.07 1.0 1.00 0.02 0.02) = 0.007%
HB3 TYR 5 - HA ASP- 55 3.333% * 0.0048% (0.05 1.0 1.00 0.02 0.20) = 0.005%
HB3 ASP- 70 - HA ASP- 55 3.333% * 0.0040% (0.04 1.0 1.00 0.02 0.11) = 0.004%
QB MET 102 - HA ASP- 55 3.333% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004%
HE3 LYS+ 32 - HA ASP- 55 3.333% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.003%
Peak 708 (2.61, 2.61, 37.98 ppm):
1 diagonal assignment:
* QB ASN 29 - QB ASN 29 (0.94) kept
Peak 709 (4.34, 2.61, 37.98 ppm):
8 chemical-shift based assignments, quality = 0.911, support = 3.35, residual support = 72.8:
O T HA ASN 29 - QB ASN 29 12.500% * 85.8439% (0.94 10.0 10.00 3.66 82.42) = 85.844% kept
HA ALA 65 - QB ASN 29 12.500% * 7.2642% (0.69 1.0 1.00 2.31 26.54) = 7.264% kept
HA LYS+ 66 - QB ASN 29 12.500% * 3.7134% (0.95 1.0 1.00 0.86 3.03) = 3.713% kept
T HA ASP- 75 - QB ASN 29 12.500% * 2.6233% (0.65 1.0 10.00 0.09 0.02) = 2.623% kept
T HA ASP- 55 - QB ASN 29 12.500% * 0.3883% (0.43 1.0 10.00 0.02 0.25) = 0.388%
HA LYS+ 69 - QB ASN 29 12.500% * 0.0858% (0.94 1.0 1.00 0.02 0.02) = 0.086%
HA SER 95 - QB ASN 29 12.500% * 0.0422% (0.46 1.0 1.00 0.02 0.02) = 0.042%
HB2 SER 67 - QB ASN 29 12.500% * 0.0388% (0.43 1.0 1.00 0.02 1.22) = 0.039%
Peak 710 (4.69, 4.69, 53.52 ppm):
2 diagonal assignments:
* HA ASN 88 - HA ASN 88 (0.79) kept
HA ASP- 63 - HA ASP- 63 (0.11) kept
Peak 711 (2.77, 2.77, 39.28 ppm):
1 diagonal assignment:
* QB ASN 88 - QB ASN 88 (0.99) kept
Peak 712 (4.68, 2.77, 39.28 ppm):
7 chemical-shift based assignments, quality = 0.503, support = 3.34, residual support = 34.0:
O HA ASN 88 - QB ASN 88 14.286% * 81.9795% (0.41 10.0 3.86 41.31) = 81.980% kept
HA SER 27 - QB ASN 88 14.286% * 8.8879% (0.89 1.0 0.99 0.79) = 8.888% kept
HA MET 18 - QB ASN 88 14.286% * 8.8819% (0.99 1.0 0.89 0.14) = 8.882% kept
HA SER 67 - QB ASN 88 14.286% * 0.0748% (0.37 1.0 0.02 0.11) = 0.075%
HA LEU 61 - QB ASN 88 14.286% * 0.0748% (0.37 1.0 0.02 0.85) = 0.075%
HA ASP- 63 - QB ASN 88 14.286% * 0.0615% (0.31 1.0 0.02 0.02) = 0.062%
HA ARG+ 47 - QB ASN 88 14.286% * 0.0395% (0.20 1.0 0.02 0.02) = 0.039%
Peak 713 (1.61, 1.61, 33.45 ppm):
2 diagonal assignments:
* HB3 GLN 49 - HB3 GLN 49 (0.16) kept
HB2 ARG+ 47 - HB2 ARG+ 47 (0.03) kept
Peak 714 (2.26, 2.26, 33.45 ppm):
1 diagonal assignment:
* HB2 GLN 49 - HB2 GLN 49 (0.43) kept
Peak 716 (2.26, 1.61, 33.45 ppm):
10 chemical-shift based assignments, quality = 0.252, support = 4.67, residual support = 150.2:
O T HB2 GLN 49 - HB3 GLN 49 10.000% * 95.2430% (0.26 10.0 10.00 4.81 156.11) = 95.243% kept
HG2 MET 46 - HB2 ARG+ 47 10.000% * 2.1203% (0.03 1.0 1.00 4.04 70.54) = 2.120% kept
HB3 TYR 22 - HB3 GLN 49 10.000% * 1.5027% (0.25 1.0 1.00 0.33 0.34) = 1.503% kept
HB VAL 84 - HB2 ARG+ 47 10.000% * 0.8331% (0.11 1.0 1.00 0.40 13.60) = 0.833%
HB VAL 84 - HB3 GLN 49 10.000% * 0.0946% (0.26 1.0 1.00 0.02 0.02) = 0.095%
HG2 GLU- 19 - HB3 GLN 49 10.000% * 0.0693% (0.19 1.0 1.00 0.02 0.21) = 0.069%
HB2 GLN 49 - HB2 ARG+ 47 10.000% * 0.0420% (0.11 1.0 1.00 0.02 3.25) = 0.042%
HB3 TYR 22 - HB2 ARG+ 47 10.000% * 0.0406% (0.11 1.0 1.00 0.02 0.18) = 0.041%
HG2 GLU- 19 - HB2 ARG+ 47 10.000% * 0.0306% (0.08 1.0 1.00 0.02 0.22) = 0.031%
HG2 MET 46 - HB3 GLN 49 10.000% * 0.0238% (0.06 1.0 1.00 0.02 0.63) = 0.024%
Peak 717 (2.04, 1.61, 33.45 ppm):
24 chemical-shift based assignments, quality = 0.258, support = 6.49, residual support = 152.9:
O T HG3 GLN 49 - HB3 GLN 49 4.167% * 97.9147% (0.26 10.0 10.00 6.62 156.11) = 97.915% kept
QB MET 18 - HB3 GLN 49 4.167% * 1.2849% (0.20 1.0 1.00 0.34 0.02) = 1.285% kept
QG MET 96 - HB3 GLN 49 4.167% * 0.0926% (0.25 1.0 1.00 0.02 0.02) = 0.093%
HB VAL 97 - HB3 GLN 49 4.167% * 0.0878% (0.23 1.0 1.00 0.02 0.02) = 0.088%
HB VAL 114 - HB3 GLN 49 4.167% * 0.0673% (0.18 1.0 1.00 0.02 0.02) = 0.067%
HB ILE 79 - HB3 GLN 49 4.167% * 0.0594% (0.16 1.0 1.00 0.02 1.82) = 0.059%
QB LYS+ 99 - HB3 GLN 49 4.167% * 0.0594% (0.16 1.0 1.00 0.02 0.02) = 0.059%
HG3 GLN 49 - HB2 ARG+ 47 4.167% * 0.0432% (0.11 1.0 1.00 0.02 3.25) = 0.043%
QG MET 96 - HB2 ARG+ 47 4.167% * 0.0408% (0.11 1.0 1.00 0.02 0.02) = 0.041%
HB VAL 97 - HB2 ARG+ 47 4.167% * 0.0387% (0.10 1.0 1.00 0.02 0.02) = 0.039%
HB2 GLN 56 - HB3 GLN 49 4.167% * 0.0334% (0.09 1.0 1.00 0.02 0.24) = 0.033%
QB MET 18 - HB2 ARG+ 47 4.167% * 0.0330% (0.09 1.0 1.00 0.02 0.02) = 0.033%
HB VAL 38 - HB3 GLN 49 4.167% * 0.0302% (0.08 1.0 1.00 0.02 0.02) = 0.030%
HB2 LEU 31 - HB3 GLN 49 4.167% * 0.0302% (0.08 1.0 1.00 0.02 0.02) = 0.030%
HB VAL 114 - HB2 ARG+ 47 4.167% * 0.0297% (0.08 1.0 1.00 0.02 0.02) = 0.030%
HG3 GLU- 60 - HB3 GLN 49 4.167% * 0.0272% (0.07 1.0 1.00 0.02 1.12) = 0.027%
HB ILE 79 - HB2 ARG+ 47 4.167% * 0.0262% (0.07 1.0 1.00 0.02 1.90) = 0.026%
QB LYS+ 99 - HB2 ARG+ 47 4.167% * 0.0262% (0.07 1.0 1.00 0.02 0.02) = 0.026%
HG3 MET 46 - HB3 GLN 49 4.167% * 0.0151% (0.04 1.0 1.00 0.02 0.63) = 0.015%
HB2 GLN 56 - HB2 ARG+ 47 4.167% * 0.0147% (0.04 1.0 1.00 0.02 0.02) = 0.015%
HB2 LEU 31 - HB2 ARG+ 47 4.167% * 0.0133% (0.04 1.0 1.00 0.02 0.63) = 0.013%
HB VAL 38 - HB2 ARG+ 47 4.167% * 0.0133% (0.04 1.0 1.00 0.02 0.02) = 0.013%
HG3 GLU- 60 - HB2 ARG+ 47 4.167% * 0.0120% (0.03 1.0 1.00 0.02 0.02) = 0.012%
HG3 MET 46 - HB2 ARG+ 47 4.167% * 0.0067% (0.02 1.0 1.00 0.02 70.54) = 0.007%
Peak 719 (2.04, 2.26, 33.45 ppm):
12 chemical-shift based assignments, quality = 0.414, support = 4.65, residual support = 142.7:
O HG3 GLN 49 - HB2 GLN 49 8.333% * 91.3375% (0.43 10.0 4.96 156.11) = 91.337% kept
HB ILE 79 - HB2 GLN 49 8.333% * 4.7089% (0.24 1.0 1.82 1.82) = 4.709% kept
QB MET 18 - HB2 GLN 49 8.333% * 3.5466% (0.31 1.0 1.07 0.02) = 3.547% kept
QG MET 96 - HB2 GLN 49 8.333% * 0.0845% (0.40 1.0 0.02 0.02) = 0.085%
HB VAL 97 - HB2 GLN 49 8.333% * 0.0794% (0.37 1.0 0.02 0.02) = 0.079%
HB VAL 114 - HB2 GLN 49 8.333% * 0.0592% (0.28 1.0 0.02 0.02) = 0.059%
QB LYS+ 99 - HB2 GLN 49 8.333% * 0.0518% (0.24 1.0 0.02 0.02) = 0.052%
HB2 GLN 56 - HB2 GLN 49 8.333% * 0.0344% (0.16 1.0 0.02 0.24) = 0.034%
HB VAL 38 - HB2 GLN 49 8.333% * 0.0312% (0.15 1.0 0.02 0.02) = 0.031%
HB2 LEU 31 - HB2 GLN 49 8.333% * 0.0312% (0.15 1.0 0.02 0.02) = 0.031%
HG3 GLU- 60 - HB2 GLN 49 8.333% * 0.0228% (0.11 1.0 0.02 1.12) = 0.023%
HG3 MET 46 - HB2 GLN 49 8.333% * 0.0124% (0.06 1.0 0.02 0.63) = 0.012%
Peak 720 (1.60, 2.26, 33.45 ppm):
12 chemical-shift based assignments, quality = 0.412, support = 4.78, residual support = 155.3:
O T HB3 GLN 49 - HB2 GLN 49 8.333% * 99.4628% (0.41 10.0 10.00 4.81 156.11) = 99.463% kept
QD LYS+ 66 - HB2 GLN 49 8.333% * 0.1010% (0.42 1.0 1.00 0.02 0.02) = 0.101%
HB3 LEU 37 - HB2 GLN 49 8.333% * 0.0995% (0.41 1.0 1.00 0.02 0.02) = 0.099%
HB2 LEU 57 - HB2 GLN 49 8.333% * 0.0625% (0.26 1.0 1.00 0.02 39.82) = 0.063%
QB ARG+ 115 - HB2 GLN 49 8.333% * 0.0542% (0.23 1.0 1.00 0.02 0.02) = 0.054%
HG2 ARG+ 47 - HB2 GLN 49 8.333% * 0.0462% (0.19 1.0 1.00 0.02 3.25) = 0.046%
QD LYS+ 58 - HB2 GLN 49 8.333% * 0.0424% (0.18 1.0 1.00 0.02 1.10) = 0.042%
HB3 LYS+ 58 - HB2 GLN 49 8.333% * 0.0354% (0.15 1.0 1.00 0.02 1.10) = 0.035%
HB VAL 73 - HB2 GLN 49 8.333% * 0.0287% (0.12 1.0 1.00 0.02 0.02) = 0.029%
HG3 LYS+ 34 - HB2 GLN 49 8.333% * 0.0257% (0.11 1.0 1.00 0.02 0.02) = 0.026%
HD3 LYS+ 33 - HB2 GLN 49 8.333% * 0.0257% (0.11 1.0 1.00 0.02 0.02) = 0.026%
HD3 LYS+ 34 - HB2 GLN 49 8.333% * 0.0159% (0.07 1.0 1.00 0.02 0.02) = 0.016%
Peak 721 (2.04, 2.04, 34.75 ppm):
1 diagonal assignment:
* HG3 GLN 49 - HG3 GLN 49 (1.00) kept
Peak 722 (2.22, 2.22, 34.75 ppm):
1 diagonal assignment:
* HG2 GLN 49 - HG2 GLN 49 (1.00) kept
Peak 723 (4.65, 4.65, 54.81 ppm):
3 diagonal assignments:
* HA ARG+ 47 - HA ARG+ 47 (0.75) kept
HA ASP- 15 - HA ASP- 15 (0.18) kept
HA MET 18 - HA MET 18 (0.03) kept
Peak 725 (1.35, 4.65, 54.81 ppm):
36 chemical-shift based assignments, quality = 0.675, support = 6.17, residual support = 143.8:
O HG3 ARG+ 47 - HA ARG+ 47 2.778% * 85.4038% (0.74 10.0 6.70 165.79) = 85.404% kept
QG2 THR 10 - HA ARG+ 47 2.778% * 6.9230% (0.21 1.0 5.81 31.33) = 6.923% kept
HB3 LYS+ 58 - HA ARG+ 47 2.778% * 2.7546% (0.49 1.0 0.97 1.81) = 2.755% kept
HB3 LEU 28 - HA ARG+ 47 2.778% * 1.6807% (0.67 1.0 0.43 0.13) = 1.681% kept
HG3 ARG+ 47 - HA ASP- 15 2.778% * 1.3905% (0.28 1.0 0.85 0.11) = 1.390% kept
HG LEU 28 - HA ARG+ 47 2.778% * 0.6038% (0.31 1.0 0.34 0.13) = 0.604%
QG2 THR 10 - HA MET 18 2.778% * 0.5469% (0.04 1.0 2.32 27.29) = 0.547%
QG LYS+ 109 - HA ARG+ 47 2.778% * 0.0854% (0.74 1.0 0.02 0.02) = 0.085%
HB2 LYS+ 20 - HA ARG+ 47 2.778% * 0.0773% (0.67 1.0 0.02 0.02) = 0.077%
HB3 LEU 7 - HA ARG+ 47 2.778% * 0.0747% (0.65 1.0 0.02 0.02) = 0.075%
QG LYS+ 120 - HA ARG+ 47 2.778% * 0.0453% (0.39 1.0 0.02 0.02) = 0.045%
HB3 LEU 35 - HA ARG+ 47 2.778% * 0.0453% (0.39 1.0 0.02 0.02) = 0.045%
QG LYS+ 109 - HA ASP- 15 2.778% * 0.0326% (0.28 1.0 0.02 0.02) = 0.033%
HB2 LYS+ 20 - HA ASP- 15 2.778% * 0.0295% (0.26 1.0 0.02 0.02) = 0.030%
HB3 LEU 28 - HA ASP- 15 2.778% * 0.0295% (0.26 1.0 0.02 0.02) = 0.030%
HB3 LEU 7 - HA ASP- 15 2.778% * 0.0286% (0.25 1.0 0.02 0.02) = 0.029%
HB3 LYS+ 58 - HA ASP- 15 2.778% * 0.0217% (0.19 1.0 0.02 0.02) = 0.022%
HG3 LYS+ 58 - HA ARG+ 47 2.778% * 0.0192% (0.17 1.0 0.02 1.81) = 0.019%
HB3 LEU 35 - HA ASP- 15 2.778% * 0.0173% (0.15 1.0 0.02 0.02) = 0.017%
QG LYS+ 120 - HA ASP- 15 2.778% * 0.0173% (0.15 1.0 0.02 0.02) = 0.017%
HG3 ARG+ 47 - HA MET 18 2.778% * 0.0169% (0.15 1.0 0.02 0.02) = 0.017%
QG LYS+ 109 - HA MET 18 2.778% * 0.0169% (0.15 1.0 0.02 0.02) = 0.017%
HB3 LEU 28 - HA MET 18 2.778% * 0.0153% (0.13 1.0 0.02 0.02) = 0.015%
HB2 LYS+ 20 - HA MET 18 2.778% * 0.0153% (0.13 1.0 0.02 3.63) = 0.015%
HG2 LYS+ 20 - HA ARG+ 47 2.778% * 0.0151% (0.13 1.0 0.02 0.02) = 0.015%
HB3 LEU 7 - HA MET 18 2.778% * 0.0148% (0.13 1.0 0.02 0.02) = 0.015%
HG LEU 28 - HA ASP- 15 2.778% * 0.0135% (0.12 1.0 0.02 0.02) = 0.014%
HB3 LYS+ 58 - HA MET 18 2.778% * 0.0112% (0.10 1.0 0.02 0.02) = 0.011%
QG2 THR 10 - HA ASP- 15 2.778% * 0.0091% (0.08 1.0 0.02 0.02) = 0.009%
HB3 LEU 35 - HA MET 18 2.778% * 0.0090% (0.08 1.0 0.02 0.76) = 0.009%
QG LYS+ 120 - HA MET 18 2.778% * 0.0090% (0.08 1.0 0.02 0.02) = 0.009%
HG3 LYS+ 58 - HA ASP- 15 2.778% * 0.0073% (0.06 1.0 0.02 0.02) = 0.007%
HG LEU 28 - HA MET 18 2.778% * 0.0070% (0.06 1.0 0.02 0.02) = 0.007%
HG2 LYS+ 20 - HA ASP- 15 2.778% * 0.0058% (0.05 1.0 0.02 0.02) = 0.006%
HG3 LYS+ 58 - HA MET 18 2.778% * 0.0038% (0.03 1.0 0.02 0.02) = 0.004%
HG2 LYS+ 20 - HA MET 18 2.778% * 0.0030% (0.03 1.0 0.02 3.63) = 0.003%
Peak 726 (1.50, 4.65, 54.81 ppm):
21 chemical-shift based assignments, quality = 0.685, support = 5.63, residual support = 138.8:
O T HB3 ARG+ 47 - HA ARG+ 47 4.762% * 83.6698% (0.74 10.0 10.00 6.59 165.79) = 83.670% kept
T HB3 ARG+ 47 - HA ASP- 15 4.762% * 10.4440% (0.28 1.0 10.00 0.65 0.11) = 10.444% kept
HB3 LYS+ 58 - HA ARG+ 47 4.762% * 3.6411% (0.67 1.0 1.00 0.97 1.81) = 3.641% kept
HB2 LYS+ 21 - HA ARG+ 47 4.762% * 1.8025% (0.42 1.0 1.00 0.76 0.12) = 1.803% kept
QG LYS+ 33 - HA ARG+ 47 4.762% * 0.0831% (0.74 1.0 1.00 0.02 0.02) = 0.083%
HG12 ILE 9 - HA ARG+ 47 4.762% * 0.0774% (0.69 1.0 1.00 0.02 0.82) = 0.077%
QD LYS+ 32 - HA ARG+ 47 4.762% * 0.0408% (0.36 1.0 1.00 0.02 0.02) = 0.041%
QG LYS+ 33 - HA ASP- 15 4.762% * 0.0318% (0.28 1.0 1.00 0.02 0.02) = 0.032%
HG12 ILE 9 - HA ASP- 15 4.762% * 0.0296% (0.26 1.0 1.00 0.02 0.02) = 0.030%
HB3 LYS+ 58 - HA ASP- 15 4.762% * 0.0287% (0.26 1.0 1.00 0.02 0.02) = 0.029%
QD LYS+ 21 - HA ARG+ 47 4.762% * 0.0233% (0.21 1.0 1.00 0.02 0.12) = 0.023%
HB2 LYS+ 21 - HA ASP- 15 4.762% * 0.0181% (0.16 1.0 1.00 0.02 0.02) = 0.018%
HB3 ARG+ 47 - HA MET 18 4.762% * 0.0166% (0.15 1.0 1.00 0.02 0.02) = 0.017%
QG LYS+ 33 - HA MET 18 4.762% * 0.0164% (0.15 1.0 1.00 0.02 0.02) = 0.016%
QD LYS+ 32 - HA ASP- 15 4.762% * 0.0156% (0.14 1.0 1.00 0.02 0.02) = 0.016%
HG12 ILE 9 - HA MET 18 4.762% * 0.0153% (0.14 1.0 1.00 0.02 13.95) = 0.015%
HB3 LYS+ 58 - HA MET 18 4.762% * 0.0149% (0.13 1.0 1.00 0.02 0.02) = 0.015%
HB2 LYS+ 21 - HA MET 18 4.762% * 0.0094% (0.08 1.0 1.00 0.02 0.28) = 0.009%
QD LYS+ 21 - HA ASP- 15 4.762% * 0.0089% (0.08 1.0 1.00 0.02 0.02) = 0.009%
QD LYS+ 32 - HA MET 18 4.762% * 0.0081% (0.07 1.0 1.00 0.02 0.11) = 0.008%
QD LYS+ 21 - HA MET 18 4.762% * 0.0046% (0.04 1.0 1.00 0.02 0.28) = 0.005%
Peak 727 (1.60, 4.65, 54.81 ppm):
39 chemical-shift based assignments, quality = 0.304, support = 4.76, residual support = 116.8:
O T HG2 ARG+ 47 - HA ARG+ 47 2.564% * 70.1405% (0.28 10.0 10.00 6.33 165.79) = 70.140% kept
HB3 GLN 49 - HA ARG+ 47 2.564% * 12.7360% (0.69 1.0 1.00 1.48 3.25) = 12.736% kept
T HG2 ARG+ 47 - HA ASP- 15 2.564% * 11.3450% (0.11 1.0 10.00 0.85 0.11) = 11.345% kept
HB3 LYS+ 58 - HA ARG+ 47 2.564% * 3.0293% (0.25 1.0 1.00 0.97 1.81) = 3.029% kept
T QD LYS+ 58 - HA ARG+ 47 2.564% * 0.6375% (0.25 1.0 10.00 0.02 1.81) = 0.637%
HB3 LEU 37 - HA ASP- 15 2.564% * 0.5621% (0.28 1.0 1.00 0.16 0.02) = 0.562%
T QD LYS+ 58 - HA ASP- 15 2.564% * 0.2436% (0.10 1.0 10.00 0.02 0.02) = 0.244%
HB3 LEU 37 - HA ARG+ 47 2.564% * 0.1852% (0.74 1.0 1.00 0.02 0.02) = 0.185%
QD LYS+ 66 - HA ARG+ 47 2.564% * 0.1768% (0.71 1.0 1.00 0.02 0.02) = 0.177%
HB2 LEU 57 - HA ARG+ 47 2.564% * 0.0983% (0.39 1.0 1.00 0.02 0.13) = 0.098%
QB ARG+ 115 - HA ARG+ 47 2.564% * 0.0838% (0.33 1.0 1.00 0.02 0.02) = 0.084%
QD LYS+ 66 - HA ASP- 15 2.564% * 0.0675% (0.27 1.0 1.00 0.02 0.02) = 0.068%
HB3 GLN 49 - HA ASP- 15 2.564% * 0.0659% (0.26 1.0 1.00 0.02 0.02) = 0.066%
HB VAL 73 - HA ARG+ 47 2.564% * 0.0637% (0.25 1.0 1.00 0.02 0.02) = 0.064%
HD3 LYS+ 33 - HA ARG+ 47 2.564% * 0.0577% (0.23 1.0 1.00 0.02 0.02) = 0.058%
HB2 LEU 57 - HA ASP- 15 2.564% * 0.0376% (0.15 1.0 1.00 0.02 0.02) = 0.038%
HG3 LYS+ 34 - HA ARG+ 47 2.564% * 0.0370% (0.15 1.0 1.00 0.02 0.02) = 0.037%
HD3 LYS+ 34 - HA ARG+ 47 2.564% * 0.0370% (0.15 1.0 1.00 0.02 0.02) = 0.037%
HB3 LEU 37 - HA MET 18 2.564% * 0.0367% (0.15 1.0 1.00 0.02 0.02) = 0.037%
QD LYS+ 66 - HA MET 18 2.564% * 0.0350% (0.14 1.0 1.00 0.02 0.02) = 0.035%
HB3 GLN 49 - HA MET 18 2.564% * 0.0341% (0.14 1.0 1.00 0.02 0.02) = 0.034%
QB ARG+ 115 - HA ASP- 15 2.564% * 0.0320% (0.13 1.0 1.00 0.02 0.02) = 0.032%
HG2 LYS+ 34 - HA ARG+ 47 2.564% * 0.0288% (0.12 1.0 1.00 0.02 0.02) = 0.029%
HB VAL 73 - HA ASP- 15 2.564% * 0.0244% (0.10 1.0 1.00 0.02 0.02) = 0.024%
HB3 LYS+ 58 - HA ASP- 15 2.564% * 0.0239% (0.10 1.0 1.00 0.02 0.02) = 0.024%
HD3 LYS+ 33 - HA ASP- 15 2.564% * 0.0220% (0.09 1.0 1.00 0.02 0.02) = 0.022%
HB2 LEU 57 - HA MET 18 2.564% * 0.0195% (0.08 1.0 1.00 0.02 0.02) = 0.019%
QB ARG+ 115 - HA MET 18 2.564% * 0.0166% (0.07 1.0 1.00 0.02 0.02) = 0.017%
HG3 LYS+ 34 - HA ASP- 15 2.564% * 0.0141% (0.06 1.0 1.00 0.02 0.02) = 0.014%
HD3 LYS+ 34 - HA ASP- 15 2.564% * 0.0141% (0.06 1.0 1.00 0.02 0.02) = 0.014%
HG2 ARG+ 47 - HA MET 18 2.564% * 0.0139% (0.06 1.0 1.00 0.02 0.02) = 0.014%
QD LYS+ 58 - HA MET 18 2.564% * 0.0126% (0.05 1.0 1.00 0.02 0.02) = 0.013%
HB VAL 73 - HA MET 18 2.564% * 0.0126% (0.05 1.0 1.00 0.02 0.02) = 0.013%
HB3 LYS+ 58 - HA MET 18 2.564% * 0.0124% (0.05 1.0 1.00 0.02 0.02) = 0.012%
HD3 LYS+ 33 - HA MET 18 2.564% * 0.0114% (0.05 1.0 1.00 0.02 0.02) = 0.011%
HG2 LYS+ 34 - HA ASP- 15 2.564% * 0.0110% (0.04 1.0 1.00 0.02 0.02) = 0.011%
HG3 LYS+ 34 - HA MET 18 2.564% * 0.0073% (0.03 1.0 1.00 0.02 0.02) = 0.007%
HD3 LYS+ 34 - HA MET 18 2.564% * 0.0073% (0.03 1.0 1.00 0.02 0.02) = 0.007%
HG2 LYS+ 34 - HA MET 18 2.564% * 0.0057% (0.02 1.0 1.00 0.02 0.02) = 0.006%
Peak 728 (2.99, 4.65, 54.81 ppm):
15 chemical-shift based assignments, quality = 0.64, support = 6.2, residual support = 151.9:
T HD3 ARG+ 47 - HA ARG+ 47 6.667% * 91.6111% (0.67 10.00 6.74 165.79) = 91.611% kept
T HD3 ARG+ 47 - HA ASP- 15 6.667% * 6.3788% (0.26 10.00 0.36 0.11) = 6.379% kept
HE2 LYS+ 32 - HA ARG+ 47 6.667% * 1.5881% (0.69 1.00 0.34 0.02) = 1.588% kept
HB2 ASP- 52 - HA ARG+ 47 6.667% * 0.1012% (0.74 1.00 0.02 1.47) = 0.101%
HB3 PHE 91 - HA ARG+ 47 6.667% * 0.0620% (0.45 1.00 0.02 0.12) = 0.062%
HB2 TYR 100 - HA ARG+ 47 6.667% * 0.0578% (0.42 1.00 0.02 0.02) = 0.058%
HB2 ASP- 52 - HA ASP- 15 6.667% * 0.0387% (0.28 1.00 0.02 0.02) = 0.039%
HE2 LYS+ 32 - HA ASP- 15 6.667% * 0.0360% (0.26 1.00 0.02 0.02) = 0.036%
HB3 PHE 91 - HA ASP- 15 6.667% * 0.0237% (0.17 1.00 0.02 0.02) = 0.024%
HB2 TYR 100 - HA ASP- 15 6.667% * 0.0221% (0.16 1.00 0.02 0.02) = 0.022%
HB2 ASP- 52 - HA MET 18 6.667% * 0.0200% (0.15 1.00 0.02 0.02) = 0.020%
HE2 LYS+ 32 - HA MET 18 6.667% * 0.0187% (0.14 1.00 0.02 0.11) = 0.019%
HD3 ARG+ 47 - HA MET 18 6.667% * 0.0181% (0.13 1.00 0.02 0.02) = 0.018%
HB3 PHE 91 - HA MET 18 6.667% * 0.0123% (0.09 1.00 0.02 2.17) = 0.012%
HB2 TYR 100 - HA MET 18 6.667% * 0.0114% (0.08 1.00 0.02 0.02) = 0.011%
Peak 729 (3.07, 4.65, 54.81 ppm):
15 chemical-shift based assignments, quality = 0.686, support = 5.11, residual support = 147.5:
T HD2 ARG+ 47 - HA ARG+ 47 6.667% * 88.9733% (0.73 10.00 5.68 165.79) = 88.973% kept
T HD2 ARG+ 47 - HA ASP- 15 6.667% * 8.3024% (0.28 10.00 0.49 0.11) = 8.302% kept
HB2 TYR 107 - HA ARG+ 47 6.667% * 2.2767% (0.51 1.00 0.73 0.24) = 2.277% kept
HB2 PHE 91 - HA ARG+ 47 6.667% * 0.0876% (0.72 1.00 0.02 0.12) = 0.088%
HE2 LYS+ 34 - HA ARG+ 47 6.667% * 0.0859% (0.71 1.00 0.02 0.02) = 0.086%
HB2 ASN 12 - HA ARG+ 47 6.667% * 0.0758% (0.62 1.00 0.02 0.02) = 0.076%
HB2 PHE 91 - HA ASP- 15 6.667% * 0.0335% (0.28 1.00 0.02 0.02) = 0.033%
HE2 LYS+ 34 - HA ASP- 15 6.667% * 0.0328% (0.27 1.00 0.02 0.02) = 0.033%
HB2 ASN 12 - HA ASP- 15 6.667% * 0.0290% (0.24 1.00 0.02 0.02) = 0.029%
HB2 TYR 107 - HA ASP- 15 6.667% * 0.0238% (0.20 1.00 0.02 0.02) = 0.024%
HD2 ARG+ 47 - HA MET 18 6.667% * 0.0176% (0.14 1.00 0.02 0.02) = 0.018%
HB2 PHE 91 - HA MET 18 6.667% * 0.0173% (0.14 1.00 0.02 2.17) = 0.017%
HE2 LYS+ 34 - HA MET 18 6.667% * 0.0170% (0.14 1.00 0.02 0.02) = 0.017%
HB2 ASN 12 - HA MET 18 6.667% * 0.0150% (0.12 1.00 0.02 0.02) = 0.015%
HB2 TYR 107 - HA MET 18 6.667% * 0.0123% (0.10 1.00 0.02 0.02) = 0.012%
Peak 731 (3.07, 3.07, 43.81 ppm):
1 diagonal assignment:
* HD2 ARG+ 47 - HD2 ARG+ 47 (0.85) kept
Peak 732 (3.00, 3.00, 43.81 ppm):
1 diagonal assignment:
* HD3 ARG+ 47 - HD3 ARG+ 47 (0.85) kept
Peak 733 (1.35, 1.35, 27.31 ppm):
2 diagonal assignments:
* HG3 ARG+ 47 - HG3 ARG+ 47 (0.60) kept
HG LEU 28 - HG LEU 28 (0.24) kept
Peak 734 (1.58, 1.58, 27.31 ppm):
1 diagonal assignment:
* HG2 ARG+ 47 - HG2 ARG+ 47 (0.60) kept
Peak 735 (1.50, 1.50, 33.13 ppm):
1 diagonal assignment:
* HB3 ARG+ 47 - HB3 ARG+ 47 (0.93) kept
Peak 736 (1.64, 1.64, 33.13 ppm):
1 diagonal assignment:
* HB2 ARG+ 47 - HB2 ARG+ 47 (0.93) kept
Peak 737 (3.34, 3.34, 51.57 ppm):
1 diagonal assignment:
* HA ARG+ 74 - HA ARG+ 74 (0.75) kept
Peak 738 (2.91, 3.34, 51.57 ppm):
8 chemical-shift based assignments, quality = 0.723, support = 5.93, residual support = 175.6:
T HD3 ARG+ 74 - HA ARG+ 74 12.500% * 99.2037% (0.73 10.00 5.98 177.02) = 99.204% kept
HB2 ASP- 54 - HA ARG+ 74 12.500% * 0.3740% (0.73 1.00 0.08 0.02) = 0.374%
HE3 LYS+ 33 - HA ARG+ 74 12.500% * 0.0972% (0.71 1.00 0.02 0.02) = 0.097%
HB2 ASP- 70 - HA ARG+ 74 12.500% * 0.0786% (0.58 1.00 0.02 0.02) = 0.079%
HB2 ASP- 63 - HA ARG+ 74 12.500% * 0.0786% (0.58 1.00 0.02 0.02) = 0.079%
HB2 ASP- 30 - HA ARG+ 74 12.500% * 0.0786% (0.58 1.00 0.02 0.02) = 0.079%
HB3 PHE 16 - HA ARG+ 74 12.500% * 0.0665% (0.49 1.00 0.02 0.02) = 0.066%
HB3 TYR 100 - HA ARG+ 74 12.500% * 0.0229% (0.17 1.00 0.02 0.02) = 0.023%
Peak 739 (1.39, 3.34, 51.57 ppm):
7 chemical-shift based assignments, quality = 0.73, support = 6.1, residual support = 174.1:
O T HB2 ARG+ 74 - HA ARG+ 74 14.286% * 98.3309% (0.74 10.0 10.00 6.18 177.02) = 98.331% kept
QG2 THR 10 - HA ARG+ 74 14.286% * 1.3776% (0.15 1.0 1.00 1.39 0.14) = 1.378% kept
HB3 LYS+ 58 - HA ARG+ 74 14.286% * 0.0877% (0.66 1.0 1.00 0.02 1.22) = 0.088%
QG LYS+ 119 - HA ARG+ 74 14.286% * 0.0870% (0.65 1.0 1.00 0.02 0.02) = 0.087%
QB ALA 65 - HA ARG+ 74 14.286% * 0.0568% (0.43 1.0 1.00 0.02 0.02) = 0.057%
HG LEU 28 - HA ARG+ 74 14.286% * 0.0377% (0.28 1.0 1.00 0.02 0.02) = 0.038%
HG3 LYS+ 66 - HA ARG+ 74 14.286% * 0.0223% (0.17 1.0 1.00 0.02 0.02) = 0.022%
Peak 740 (1.15, 3.34, 51.57 ppm):
10 chemical-shift based assignments, quality = 0.642, support = 5.47, residual support = 161.5:
O T HG2 ARG+ 74 - HA ARG+ 74 10.000% * 91.2064% (0.65 10.0 10.00 5.89 177.02) = 91.206% kept
QG2 THR 10 - HA ARG+ 74 10.000% * 5.8867% (0.61 1.0 1.00 1.39 0.14) = 5.887% kept
HG3 ARG+ 78 - HA ARG+ 74 10.000% * 1.6303% (0.23 1.0 1.00 1.00 0.35) = 1.630% kept
HB3 LEU 57 - HA ARG+ 74 10.000% * 1.0774% (0.49 1.0 1.00 0.32 4.71) = 1.077% kept
QG2 THR 111 - HA ARG+ 74 10.000% * 0.0878% (0.63 1.0 1.00 0.02 0.02) = 0.088%
HB3 LEU 68 - HA ARG+ 74 10.000% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.032%
QG2 THR 14 - HA ARG+ 74 10.000% * 0.0234% (0.17 1.0 1.00 0.02 0.02) = 0.023%
QG2 THR 2 - HA ARG+ 74 10.000% * 0.0208% (0.15 1.0 1.00 0.02 0.02) = 0.021%
QG LYS+ 118 - HA ARG+ 74 10.000% * 0.0184% (0.13 1.0 1.00 0.02 0.02) = 0.018%
QG2 THR 42 - HA ARG+ 74 10.000% * 0.0162% (0.12 1.0 1.00 0.02 0.02) = 0.016%
Peak 741 (0.94, 3.34, 51.57 ppm):
5 chemical-shift based assignments, quality = 0.736, support = 4.9, residual support = 143.2:
O T HG3 ARG+ 74 - HA ARG+ 74 20.000% * 80.5269% (0.74 10.0 10.00 5.93 177.02) = 80.527% kept
T HG LEU 57 - HA ARG+ 74 20.000% * 14.0600% (0.73 1.0 10.00 0.35 4.71) = 14.060% kept
QG2 THR 10 - HA ARG+ 74 20.000% * 5.3605% (0.71 1.0 1.00 1.39 0.14) = 5.360% kept
QD1 LEU 37 - HA ARG+ 74 20.000% * 0.0400% (0.37 1.0 1.00 0.02 0.02) = 0.040%
QG2 VAL 43 - HA ARG+ 74 20.000% * 0.0127% (0.12 1.0 1.00 0.02 0.02) = 0.013%
Peak 742 (0.37, 3.34, 51.57 ppm):
1 chemical-shift based assignment, quality = 0.74, support = 5.96, residual support = 177.0:
O T HB3 ARG+ 74 - HA ARG+ 74 100.000% *100.0000% (0.74 10.0 10.00 5.96 177.02) = 100.000% kept
Peak 743 (2.91, 2.91, 42.84 ppm):
1 diagonal assignment:
* HD3 ARG+ 74 - HD3 ARG+ 74 (0.43) kept
Peak 744 (3.32, 3.32, 42.84 ppm):
1 diagonal assignment:
* HD2 ARG+ 74 - HD2 ARG+ 74 (0.43) kept
Peak 745 (2.91, 3.32, 42.84 ppm):
9 chemical-shift based assignments, quality = 0.427, support = 5.28, residual support = 176.1:
O T HD3 ARG+ 74 - HD2 ARG+ 74 11.111% * 99.4565% (0.43 10.0 10.00 5.31 177.02) = 99.457% kept
HB2 ASP- 63 - HD2 ARG+ 74 11.111% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.089%
HB2 ASP- 70 - HD2 ARG+ 74 11.111% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.089%
HB2 ASP- 30 - HD2 ARG+ 74 11.111% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.089%
HB2 ASP- 54 - HD2 ARG+ 74 11.111% * 0.0863% (0.37 1.0 1.00 0.02 0.02) = 0.086%
HE3 LYS+ 33 - HD2 ARG+ 74 11.111% * 0.0831% (0.36 1.0 1.00 0.02 0.02) = 0.083%
HB3 PHE 16 - HD2 ARG+ 74 11.111% * 0.0796% (0.34 1.0 1.00 0.02 0.02) = 0.080%
HE2 LYS+ 33 - HD2 ARG+ 74 11.111% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.013%
HE3 LYS+ 58 - HD2 ARG+ 74 11.111% * 0.0135% (0.06 1.0 1.00 0.02 1.22) = 0.013%
Peak 746 (3.32, 2.91, 42.84 ppm):
4 chemical-shift based assignments, quality = 0.36, support = 5.42, residual support = 173.9:
O T HD2 ARG+ 74 - HD3 ARG+ 74 25.000% * 63.8789% (0.43 10.0 10.00 5.31 177.02) = 63.879% kept
T HA ARG+ 74 - HD3 ARG+ 74 25.000% * 33.6829% (0.23 1.0 10.00 5.98 177.02) = 33.683% kept
QB TYR 77 - HD3 ARG+ 74 25.000% * 2.3968% (0.43 1.0 1.00 0.75 48.60) = 2.397% kept
HB2 HIS 80 - HD3 ARG+ 74 25.000% * 0.0414% (0.28 1.0 1.00 0.02 0.13) = 0.041%
Peak 749 (0.37, 3.32, 42.84 ppm):
1 chemical-shift based assignment, quality = 0.421, support = 5.36, residual support = 177.0:
O T HB3 ARG+ 74 - HD2 ARG+ 74 100.000% *100.0000% (0.42 10.0 10.00 5.36 177.02) = 100.000% kept
Peak 750 (0.94, 3.32, 42.84 ppm):
5 chemical-shift based assignments, quality = 0.419, support = 4.25, residual support = 140.6:
O T HG3 ARG+ 74 - HD2 ARG+ 74 20.000% * 78.9742% (0.42 10.0 10.00 5.24 177.02) = 78.974% kept
T HG LEU 57 - HD2 ARG+ 74 20.000% * 17.3660% (0.41 1.0 10.00 0.45 4.71) = 17.366% kept
QG2 THR 10 - HD2 ARG+ 74 20.000% * 3.6081% (0.40 1.0 1.00 0.95 0.14) = 3.608% kept
QD1 LEU 37 - HD2 ARG+ 74 20.000% * 0.0392% (0.21 1.0 1.00 0.02 0.02) = 0.039%
QG2 VAL 43 - HD2 ARG+ 74 20.000% * 0.0124% (0.07 1.0 1.00 0.02 0.02) = 0.012%
Peak 751 (1.16, 3.32, 42.84 ppm):
7 chemical-shift based assignments, quality = 0.424, support = 5.06, residual support = 167.4:
O T HG2 ARG+ 74 - HD2 ARG+ 74 14.286% * 94.5053% (0.43 10.0 10.00 5.31 177.02) = 94.505% kept
QG2 THR 10 - HD2 ARG+ 74 14.286% * 3.5393% (0.34 1.0 1.00 0.95 0.14) = 3.539% kept
HB3 LEU 57 - HD2 ARG+ 74 14.286% * 1.5764% (0.40 1.0 1.00 0.36 4.71) = 1.576% kept
T HG13 ILE 48 - HD2 ARG+ 74 14.286% * 0.2104% (0.10 1.0 10.00 0.02 0.02) = 0.210%
QG2 THR 111 - HD2 ARG+ 74 14.286% * 0.0943% (0.43 1.0 1.00 0.02 0.02) = 0.094%
QG LYS+ 118 - HD2 ARG+ 74 14.286% * 0.0389% (0.18 1.0 1.00 0.02 0.02) = 0.039%
QG2 THR 42 - HD2 ARG+ 74 14.286% * 0.0355% (0.16 1.0 1.00 0.02 0.02) = 0.035%
Peak 752 (0.37, 2.91, 42.84 ppm):
1 chemical-shift based assignment, quality = 0.421, support = 6.0, residual support = 177.0:
O T HB3 ARG+ 74 - HD3 ARG+ 74 100.000% *100.0000% (0.42 10.0 10.00 6.00 177.02) = 100.000% kept
Peak 753 (0.94, 2.91, 42.84 ppm):
5 chemical-shift based assignments, quality = 0.418, support = 4.31, residual support = 121.0:
O T HG3 ARG+ 74 - HD3 ARG+ 74 20.000% * 67.5811% (0.42 10.0 10.00 5.95 177.02) = 67.581% kept
T HG LEU 57 - HD3 ARG+ 74 20.000% * 28.7280% (0.41 1.0 10.00 0.86 4.71) = 28.728% kept
QG2 THR 10 - HD3 ARG+ 74 20.000% * 3.6467% (0.40 1.0 1.00 1.12 0.14) = 3.647% kept
QD1 LEU 37 - HD3 ARG+ 74 20.000% * 0.0336% (0.21 1.0 1.00 0.02 0.02) = 0.034%
QG2 VAL 43 - HD3 ARG+ 74 20.000% * 0.0106% (0.07 1.0 1.00 0.02 0.02) = 0.011%
Peak 754 (0.37, 0.37, 33.78 ppm):
1 diagonal assignment:
* HB3 ARG+ 74 - HB3 ARG+ 74 (0.99) kept
Peak 755 (1.40, 1.40, 33.78 ppm):
1 diagonal assignment:
* HB2 ARG+ 74 - HB2 ARG+ 74 (0.99) kept
Peak 756 (3.32, 0.37, 33.78 ppm):
4 chemical-shift based assignments, quality = 0.832, support = 5.31, residual support = 167.2:
O T HD2 ARG+ 74 - HB3 ARG+ 74 25.000% * 63.7257% (0.99 10.0 10.00 5.36 177.02) = 63.726% kept
O T HA ARG+ 74 - HB3 ARG+ 74 25.000% * 28.6338% (0.44 10.0 10.00 5.96 177.02) = 28.634% kept
QB TYR 77 - HB3 ARG+ 74 25.000% * 7.5941% (0.97 1.0 1.00 2.43 48.60) = 7.594% kept
HB2 HIS 80 - HB3 ARG+ 74 25.000% * 0.0464% (0.72 1.0 1.00 0.02 0.13) = 0.046%
Peak 757 (2.91, 0.37, 33.78 ppm):
8 chemical-shift based assignments, quality = 0.952, support = 5.97, residual support = 176.1:
O T HD3 ARG+ 74 - HB3 ARG+ 74 12.500% * 99.4771% (0.96 10.0 10.00 6.00 177.02) = 99.477% kept
HB2 ASP- 54 - HB3 ARG+ 74 12.500% * 0.0995% (0.96 1.0 1.00 0.02 0.02) = 0.099%
HE3 LYS+ 33 - HB3 ARG+ 74 12.500% * 0.0975% (0.94 1.0 1.00 0.02 0.02) = 0.098%
HB2 ASP- 70 - HB3 ARG+ 74 12.500% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.079%
HB2 ASP- 63 - HB3 ARG+ 74 12.500% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.079%
HB2 ASP- 30 - HB3 ARG+ 74 12.500% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.079%
HB3 PHE 16 - HB3 ARG+ 74 12.500% * 0.0667% (0.64 1.0 1.00 0.02 0.02) = 0.067%
HB3 TYR 100 - HB3 ARG+ 74 12.500% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.023%
Peak 758 (3.32, 1.40, 33.78 ppm):
4 chemical-shift based assignments, quality = 0.829, support = 5.5, residual support = 169.1:
O T HD2 ARG+ 74 - HB2 ARG+ 74 25.000% * 64.7624% (0.99 10.0 10.00 5.53 177.02) = 64.762% kept
O T HA ARG+ 74 - HB2 ARG+ 74 25.000% * 29.0996% (0.44 10.0 10.00 6.18 177.02) = 29.100% kept
QB TYR 77 - HB2 ARG+ 74 25.000% * 6.0909% (0.97 1.0 1.00 1.91 48.60) = 6.091% kept
HB2 HIS 80 - HB2 ARG+ 74 25.000% * 0.0471% (0.72 1.0 1.00 0.02 0.13) = 0.047%
Peak 759 (0.95, 0.95, 26.66 ppm):
2 diagonal assignments:
* HG3 ARG+ 74 - HG3 ARG+ 74 (0.97) kept
HG LEU 57 - HG LEU 57 (0.97) kept
Peak 760 (1.16, 1.16, 26.66 ppm):
2 diagonal assignments:
* HG2 ARG+ 74 - HG2 ARG+ 74 (0.97) kept
HG13 ILE 48 - HG13 ILE 48 (0.04) kept
Peak 761 (2.91, 0.95, 26.66 ppm):
16 chemical-shift based assignments, quality = 0.954, support = 4.39, residual support = 124.2:
O T HD3 ARG+ 74 - HG3 ARG+ 74 6.250% * 69.3803% (0.96 10.0 10.00 5.95 177.02) = 69.380% kept
T HD3 ARG+ 74 - HG LEU 57 6.250% * 29.8887% (0.96 1.0 10.00 0.86 4.71) = 29.889% kept
HB2 ASP- 54 - HG3 ARG+ 74 6.250% * 0.0646% (0.90 1.0 1.00 0.02 0.02) = 0.065%
HB2 ASP- 54 - HG LEU 57 6.250% * 0.0645% (0.89 1.0 1.00 0.02 0.02) = 0.064%
HE3 LYS+ 33 - HG3 ARG+ 74 6.250% * 0.0628% (0.87 1.0 1.00 0.02 0.02) = 0.063%
HE3 LYS+ 33 - HG LEU 57 6.250% * 0.0626% (0.87 1.0 1.00 0.02 0.02) = 0.063%
HB2 ASP- 63 - HG3 ARG+ 74 6.250% * 0.0585% (0.81 1.0 1.00 0.02 0.02) = 0.058%
HB2 ASP- 70 - HG3 ARG+ 74 6.250% * 0.0585% (0.81 1.0 1.00 0.02 0.02) = 0.058%
HB2 ASP- 30 - HG3 ARG+ 74 6.250% * 0.0585% (0.81 1.0 1.00 0.02 0.02) = 0.058%
HB2 ASP- 63 - HG LEU 57 6.250% * 0.0583% (0.81 1.0 1.00 0.02 0.02) = 0.058%
HB2 ASP- 70 - HG LEU 57 6.250% * 0.0583% (0.81 1.0 1.00 0.02 0.02) = 0.058%
HB2 ASP- 30 - HG LEU 57 6.250% * 0.0583% (0.81 1.0 1.00 0.02 0.02) = 0.058%
HB3 PHE 16 - HG3 ARG+ 74 6.250% * 0.0508% (0.70 1.0 1.00 0.02 0.02) = 0.051%
HB3 PHE 16 - HG LEU 57 6.250% * 0.0507% (0.70 1.0 1.00 0.02 0.02) = 0.051%
HB3 TYR 100 - HG3 ARG+ 74 6.250% * 0.0123% (0.17 1.0 1.00 0.02 0.02) = 0.012%
HB3 TYR 100 - HG LEU 57 6.250% * 0.0122% (0.17 1.0 1.00 0.02 0.02) = 0.012%
Peak 762 (3.32, 0.95, 26.66 ppm):
8 chemical-shift based assignments, quality = 0.816, support = 4.53, residual support = 145.5:
O T HD2 ARG+ 74 - HG3 ARG+ 74 12.500% * 53.1973% (0.97 10.0 10.00 5.24 177.02) = 53.197% kept
O T HA ARG+ 74 - HG3 ARG+ 74 12.500% * 28.0505% (0.51 10.0 10.00 5.93 177.02) = 28.051% kept
T HD2 ARG+ 74 - HG LEU 57 12.500% * 11.8548% (0.97 1.0 10.00 0.45 4.71) = 11.855% kept
T HA ARG+ 74 - HG LEU 57 12.500% * 4.9634% (0.51 1.0 10.00 0.35 4.71) = 4.963% kept
QB TYR 77 - HG3 ARG+ 74 12.500% * 1.8120% (0.97 1.0 1.00 0.68 48.60) = 1.812% kept
QB TYR 77 - HG LEU 57 12.500% * 0.0531% (0.97 1.0 1.00 0.02 0.27) = 0.053%
HB2 HIS 80 - HG3 ARG+ 74 12.500% * 0.0345% (0.63 1.0 1.00 0.02 0.13) = 0.034%
HB2 HIS 80 - HG LEU 57 12.500% * 0.0344% (0.63 1.0 1.00 0.02 5.58) = 0.034%
Peak 763 (2.91, 1.16, 26.66 ppm):
16 chemical-shift based assignments, quality = 0.954, support = 5.9, residual support = 174.0:
O HD3 ARG+ 74 - HG2 ARG+ 74 6.250% * 98.2797% (0.96 10.0 6.00 177.02) = 98.280% kept
HB3 PHE 16 - HG2 ARG+ 74 6.250% * 1.1676% (0.70 1.0 0.32 0.02) = 1.168% kept
HB2 ASP- 54 - HG2 ARG+ 74 6.250% * 0.0915% (0.90 1.0 0.02 0.02) = 0.092%
HE3 LYS+ 33 - HG2 ARG+ 74 6.250% * 0.0889% (0.87 1.0 0.02 0.02) = 0.089%
HB2 ASP- 63 - HG2 ARG+ 74 6.250% * 0.0828% (0.81 1.0 0.02 0.02) = 0.083%
HB2 ASP- 70 - HG2 ARG+ 74 6.250% * 0.0828% (0.81 1.0 0.02 0.02) = 0.083%
HB2 ASP- 30 - HG2 ARG+ 74 6.250% * 0.0828% (0.81 1.0 0.02 0.02) = 0.083%
HB3 TYR 100 - HG2 ARG+ 74 6.250% * 0.0174% (0.17 1.0 0.02 0.02) = 0.017%
HD3 ARG+ 74 - HG13 ILE 48 6.250% * 0.0170% (0.17 1.0 0.02 0.02) = 0.017%
HB2 ASP- 54 - HG13 ILE 48 6.250% * 0.0158% (0.15 1.0 0.02 0.02) = 0.016%
HE3 LYS+ 33 - HG13 ILE 48 6.250% * 0.0153% (0.15 1.0 0.02 1.98) = 0.015%
HB2 ASP- 30 - HG13 ILE 48 6.250% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014%
HB2 ASP- 63 - HG13 ILE 48 6.250% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014%
HB2 ASP- 70 - HG13 ILE 48 6.250% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014%
HB3 PHE 16 - HG13 ILE 48 6.250% * 0.0124% (0.12 1.0 0.02 0.02) = 0.012%
HB3 TYR 100 - HG13 ILE 48 6.250% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003%
Peak 764 (3.32, 1.16, 26.66 ppm):
8 chemical-shift based assignments, quality = 0.815, support = 5.41, residual support = 172.5:
O T HD2 ARG+ 74 - HG2 ARG+ 74 12.500% * 54.0130% (0.90 10.0 10.00 5.31 177.02) = 54.013% kept
O T HA ARG+ 74 - HG2 ARG+ 74 12.500% * 42.4882% (0.70 10.0 10.00 5.89 177.02) = 42.488% kept
QB TYR 77 - HG2 ARG+ 74 12.500% * 3.3578% (0.94 1.0 1.00 1.19 48.60) = 3.358% kept
T HD2 ARG+ 74 - HG13 ILE 48 12.500% * 0.0932% (0.15 1.0 10.00 0.02 0.02) = 0.093%
HB2 HIS 80 - HG2 ARG+ 74 12.500% * 0.0262% (0.44 1.0 1.00 0.02 0.13) = 0.026%
QB TYR 77 - HG13 ILE 48 12.500% * 0.0097% (0.16 1.0 1.00 0.02 2.12) = 0.010%
HA ARG+ 74 - HG13 ILE 48 12.500% * 0.0073% (0.12 1.0 1.00 0.02 0.02) = 0.007%
HB2 HIS 80 - HG13 ILE 48 12.500% * 0.0045% (0.08 1.0 1.00 0.02 0.60) = 0.005%
Peak 765 (5.70, 5.70, 53.84 ppm):
1 diagonal assignment:
* HA ARG+ 78 - HA ARG+ 78 (0.97) kept
Peak 766 (3.11, 5.70, 53.84 ppm):
2 chemical-shift based assignments, quality = 0.949, support = 3.48, residual support = 16.9:
HA VAL 73 - HA ARG+ 78 50.000% * 98.0613% (0.96 3.54 17.22) = 98.061% kept
HB2 PHE 16 - HA ARG+ 78 50.000% * 1.9387% (0.22 0.31 1.59) = 1.939% kept
Peak 767 (2.75, 5.70, 53.84 ppm):
4 chemical-shift based assignments, quality = 0.802, support = 3.26, residual support = 7.59:
HB2 TYR 5 - HA ARG+ 78 25.000% * 49.5740% (0.84 3.18 5.59) = 49.574% kept
HG2 GLU- 36 - HA ARG+ 78 25.000% * 49.1723% (0.78 3.42 9.80) = 49.172% kept
HB2 ASP- 6 - HA ARG+ 78 25.000% * 1.1826% (0.17 0.38 0.02) = 1.183% kept
QB ASN 88 - HA ARG+ 78 25.000% * 0.0711% (0.19 0.02 0.39) = 0.071%
Peak 768 (1.13, 5.70, 53.84 ppm):
8 chemical-shift based assignments, quality = 0.911, support = 3.85, residual support = 44.6:
O T HG3 ARG+ 78 - HA ARG+ 78 12.500% * 83.3268% (0.95 10.0 10.00 4.02 52.34) = 83.327% kept
QG2 THR 10 - HA ARG+ 78 12.500% * 13.4130% (0.84 1.0 1.00 3.63 7.24) = 13.413% kept
QG2 THR 11 - HA ARG+ 78 12.500% * 1.4310% (0.27 1.0 1.00 1.21 0.31) = 1.431% kept
QG2 THR 2 - HA ARG+ 78 12.500% * 0.8431% (0.97 1.0 1.00 0.20 0.29) = 0.843%
HG3 LYS+ 20 - HA ARG+ 78 12.500% * 0.7374% (0.36 1.0 1.00 0.46 0.02) = 0.737%
QG2 THR 14 - HA ARG+ 78 12.500% * 0.0850% (0.97 1.0 1.00 0.02 0.02) = 0.085%
HB3 LEU 68 - HA ARG+ 78 12.500% * 0.0833% (0.95 1.0 1.00 0.02 0.02) = 0.083%
HB3 LYS+ 20 - HA ARG+ 78 12.500% * 0.0804% (0.92 1.0 1.00 0.02 0.02) = 0.080%
Peak 769 (1.44, 5.70, 53.84 ppm):
7 chemical-shift based assignments, quality = 0.821, support = 3.28, residual support = 33.3:
O T HG2 ARG+ 78 - HA ARG+ 78 14.286% * 47.5298% (0.87 10.0 10.00 4.26 52.34) = 47.530% kept
T HG13 ILE 9 - HA ARG+ 78 14.286% * 37.2886% (0.94 1.0 10.00 1.46 2.34) = 37.289% kept
T HG12 ILE 79 - HA ARG+ 78 14.286% * 11.7991% (0.22 1.0 10.00 5.69 63.69) = 11.799% kept
HB3 LYS+ 58 - HA ARG+ 78 14.286% * 3.3004% (0.97 1.0 1.00 1.25 0.15) = 3.300% kept
QB ALA 13 - HA ARG+ 78 14.286% * 0.0343% (0.63 1.0 1.00 0.02 0.02) = 0.034%
HG2 LYS+ 58 - HA ARG+ 78 14.286% * 0.0279% (0.51 1.0 1.00 0.02 0.15) = 0.028%
HG3 LYS+ 66 - HA ARG+ 78 14.286% * 0.0199% (0.36 1.0 1.00 0.02 0.26) = 0.020%
Peak 770 (1.72, 5.70, 53.84 ppm):
10 chemical-shift based assignments, quality = 0.709, support = 0.407, residual support = 0.237:
HG LEU 37 - HA ARG+ 78 10.000% * 28.9191% (0.92 0.47 0.02) = 28.919% kept
QB LYS+ 119 - HA ARG+ 78 10.000% * 21.0053% (0.84 0.37 0.56) = 21.005% kept
HB2 LEU 37 - HA ARG+ 78 10.000% * 15.4826% (0.44 0.53 0.02) = 15.483% kept
QB LYS+ 120 - HA ARG+ 78 10.000% * 13.9529% (0.84 0.25 0.02) = 13.953% kept
HB3 LEU 71 - HA ARG+ 78 10.000% * 10.2872% (0.24 0.63 1.04) = 10.287% kept
HB VAL 4 - HA ARG+ 78 10.000% * 6.9733% (0.63 0.17 0.02) = 6.973% kept
HD2 LYS+ 33 - HA ARG+ 78 10.000% * 1.2786% (0.95 0.02 0.02) = 1.279% kept
QB LYS+ 92 - HA ARG+ 78 10.000% * 0.9472% (0.71 0.02 0.02) = 0.947%
QD LYS+ 109 - HA ARG+ 78 10.000% * 0.7912% (0.59 0.02 0.02) = 0.791%
HD2 LYS+ 34 - HA ARG+ 78 10.000% * 0.3627% (0.27 0.02 0.02) = 0.363%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 771 (1.77, 5.70, 53.84 ppm):
10 chemical-shift based assignments, quality = 0.658, support = 3.88, residual support = 44.7:
O T QB ARG+ 78 - HA ARG+ 78 10.000% * 85.0894% (0.67 10.0 10.00 4.44 52.34) = 85.089% kept
HB2 LEU 61 - HA ARG+ 78 10.000% * 4.9164% (0.84 1.0 1.00 0.92 1.93) = 4.916% kept
QD1 LEU 71 - HA ARG+ 78 10.000% * 3.0725% (0.74 1.0 1.00 0.65 1.04) = 3.073% kept
HD2 LYS+ 20 - HA ARG+ 78 10.000% * 1.8874% (0.67 1.0 1.00 0.44 0.02) = 1.887% kept
HB3 LEU 71 - HA ARG+ 78 10.000% * 1.7565% (0.44 1.0 1.00 0.63 1.04) = 1.757% kept
QB GLU- 3 - HA ARG+ 78 10.000% * 1.5177% (0.36 1.0 1.00 0.65 0.02) = 1.518% kept
HB2 LEU 37 - HA ARG+ 78 10.000% * 0.8178% (0.24 1.0 1.00 0.53 0.02) = 0.818%
T HB3 LYS+ 66 - HA ARG+ 78 10.000% * 0.8013% (0.63 1.0 10.00 0.02 0.26) = 0.801%
QB LYS+ 109 - HA ARG+ 78 10.000% * 0.0900% (0.71 1.0 1.00 0.02 0.02) = 0.090%
HD2 LYS+ 34 - HA ARG+ 78 10.000% * 0.0509% (0.40 1.0 1.00 0.02 0.02) = 0.051%
Peak 772 (1.75, 1.75, 35.07 ppm):
2 diagonal assignments:
* QB ARG+ 78 - QB ARG+ 78 (0.99) kept
HB3 LYS+ 66 - HB3 LYS+ 66 (0.04) kept
Peak 773 (2.75, 1.75, 35.07 ppm):
8 chemical-shift based assignments, quality = 0.758, support = 4.26, residual support = 8.88:
T HG2 GLU- 36 - QB ARG+ 78 12.500% * 81.9112% (0.76 10.00 4.59 9.80) = 81.911% kept
HB2 TYR 5 - QB ARG+ 78 12.500% * 15.3142% (0.89 1.00 3.19 5.59) = 15.314% kept
T HG2 GLU- 36 - HB3 LYS+ 66 12.500% * 2.7145% (0.14 10.00 0.35 0.02) = 2.715% kept
QB ASN 88 - QB ARG+ 78 12.500% * 0.0188% (0.17 1.00 0.02 0.39) = 0.019%
HB2 TYR 5 - HB3 LYS+ 66 12.500% * 0.0181% (0.17 1.00 0.02 0.02) = 0.018%
HB2 ASP- 6 - QB ARG+ 78 12.500% * 0.0165% (0.15 1.00 0.02 0.02) = 0.017%
QB ASN 88 - HB3 LYS+ 66 12.500% * 0.0035% (0.03 1.00 0.02 0.13) = 0.004%
HB2 ASP- 6 - HB3 LYS+ 66 12.500% * 0.0031% (0.03 1.00 0.02 0.02) = 0.003%
Peak 774 (3.12, 1.75, 35.07 ppm):
4 chemical-shift based assignments, quality = 0.953, support = 4.76, residual support = 16.8:
HA VAL 73 - QB ARG+ 78 25.000% * 97.5078% (0.97 4.87 17.22) = 97.508% kept
HB2 PHE 16 - QB ARG+ 78 25.000% * 2.3878% (0.37 0.31 1.59) = 2.388% kept
HA VAL 73 - HB3 LYS+ 66 25.000% * 0.0755% (0.18 0.02 0.02) = 0.076%
HB2 PHE 16 - HB3 LYS+ 66 25.000% * 0.0289% (0.07 0.02 0.26) = 0.029%
Peak 775 (5.69, 1.75, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.855, support = 4.44, residual support = 52.2:
O T HA ARG+ 78 - QB ARG+ 78 50.000% * 99.8116% (0.86 10.0 10.00 4.44 52.34) = 99.812% kept
T HA ARG+ 78 - HB3 LYS+ 66 50.000% * 0.1884% (0.16 1.0 10.00 0.02 0.26) = 0.188%
Peak 776 (1.45, 1.45, 28.28 ppm):
3 diagonal assignments:
* HG2 ARG+ 78 - HG2 ARG+ 78 (0.99) kept
HG13 ILE 9 - HG13 ILE 9 (0.68) kept
HG12 ILE 79 - HG12 ILE 79 (0.08) kept
Peak 777 (1.13, 1.13, 28.28 ppm):
1 diagonal assignment:
* HG3 ARG+ 78 - HG3 ARG+ 78 (0.99) kept
Peak 778 (5.69, 1.45, 28.28 ppm):
3 chemical-shift based assignments, quality = 0.726, support = 3.58, residual support = 38.6:
O T HA ARG+ 78 - HG2 ARG+ 78 33.333% * 59.0431% (0.89 10.0 10.00 4.26 52.34) = 59.043% kept
T HA ARG+ 78 - HG13 ILE 9 33.333% * 30.0320% (0.62 1.0 10.00 1.46 2.34) = 30.032% kept
T HA ARG+ 78 - HG12 ILE 79 33.333% * 10.9249% (0.16 1.0 10.00 5.69 63.69) = 10.925% kept
Peak 779 (5.69, 1.13, 28.28 ppm):
1 chemical-shift based assignment, quality = 0.885, support = 4.02, residual support = 52.3:
O T HA ARG+ 78 - HG3 ARG+ 78 100.000% *100.0000% (0.89 10.0 10.00 4.02 52.34) = 100.000% kept
Peak 780 (1.58, 1.58, 30.87 ppm):
1 diagonal assignment:
* QB ARG+ 115 - QB ARG+ 115 (0.84) kept
Peak 781 (4.16, 1.58, 30.87 ppm):
9 chemical-shift based assignments, quality = 0.369, support = 0.852, residual support = 0.444:
O HA ARG+ 115 - QB ARG+ 115 11.111% * 84.4303% (0.32 10.0 1.00 1.00 0.52) = 84.430% kept
T HA GLU- 98 - QB ARG+ 115 11.111% * 4.4594% (0.84 1.0 10.00 0.02 0.02) = 4.459% kept
T HA GLU- 89 - QB ARG+ 115 11.111% * 4.0350% (0.76 1.0 10.00 0.02 0.02) = 4.035% kept
T HA LEU 37 - QB ARG+ 115 11.111% * 4.0350% (0.76 1.0 10.00 0.02 0.02) = 4.035% kept
HA1 GLY 72 - QB ARG+ 115 11.111% * 1.6414% (0.19 1.0 1.00 0.33 0.02) = 1.641% kept
HA VAL 84 - QB ARG+ 115 11.111% * 0.4499% (0.84 1.0 1.00 0.02 0.02) = 0.450%
HA LYS+ 118 - QB ARG+ 115 11.111% * 0.4342% (0.81 1.0 1.00 0.02 0.02) = 0.434%
HB THR 14 - QB ARG+ 115 11.111% * 0.4256% (0.80 1.0 1.00 0.02 0.02) = 0.426%
HA THR 85 - QB ARG+ 115 11.111% * 0.0890% (0.17 1.0 1.00 0.02 0.02) = 0.089%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 782 (3.02, 1.58, 30.87 ppm):
4 chemical-shift based assignments, quality = 0.473, support = 0.0443, residual support = 0.02:
T HB2 ASP- 52 - QB ARG+ 115 25.000% * 42.4863% (0.23 10.00 0.08 0.02) = 42.486% kept
T HE2 LYS+ 58 - QB ARG+ 115 25.000% * 36.5766% (0.78 10.00 0.02 0.02) = 36.577% kept
T HD3 ARG+ 47 - QB ARG+ 115 25.000% * 17.7642% (0.38 10.00 0.02 0.02) = 17.764% kept
HB2 TYR 100 - QB ARG+ 115 25.000% * 3.1728% (0.68 1.00 0.02 0.02) = 3.173% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 783 (4.16, 4.16, 56.10 ppm):
2 diagonal assignments:
HA LYS+ 118 - HA LYS+ 118 (0.69) kept
* HA ARG+ 115 - HA ARG+ 115 (0.21) kept
Peak 784 (4.25, 4.25, 56.10 ppm):
2 diagonal assignments:
* HA MET 26 - HA MET 26 (0.99) kept
HA GLU- 101 - HA GLU- 101 (0.21) kept
Peak 785 (2.19, 2.19, 35.07 ppm):
1 diagonal assignment:
* HB2 MET 26 - HB2 MET 26 (0.70) kept
Peak 786 (2.00, 2.00, 35.07 ppm):
1 diagonal assignment:
* HB3 MET 26 - HB3 MET 26 (0.70) kept
Peak 787 (4.24, 2.00, 35.07 ppm):
8 chemical-shift based assignments, quality = 0.677, support = 5.33, residual support = 149.3:
O T HA MET 26 - HB3 MET 26 12.500% * 98.7287% (0.69 10.0 10.00 5.40 151.23) = 98.729% kept
T HA GLU- 101 - HB3 MET 26 12.500% * 0.9298% (0.65 1.0 10.00 0.02 0.02) = 0.930%
HA GLU- 94 - HB3 MET 26 12.500% * 0.0987% (0.69 1.0 1.00 0.02 0.02) = 0.099%
HA LEU 71 - HB3 MET 26 12.500% * 0.0692% (0.48 1.0 1.00 0.02 0.02) = 0.069%
HA GLU- 3 - HB3 MET 26 12.500% * 0.0652% (0.45 1.0 1.00 0.02 0.02) = 0.065%
HA ALA 116 - HB3 MET 26 12.500% * 0.0530% (0.37 1.0 1.00 0.02 0.02) = 0.053%
HB THR 85 - HB3 MET 26 12.500% * 0.0378% (0.26 1.0 1.00 0.02 0.12) = 0.038%
HA LEU 35 - HB3 MET 26 12.500% * 0.0176% (0.12 1.0 1.00 0.02 0.62) = 0.018%
Peak 788 (4.24, 2.19, 35.07 ppm):
8 chemical-shift based assignments, quality = 0.663, support = 5.08, residual support = 139.6:
O T HA MET 26 - HB2 MET 26 12.500% * 92.2802% (0.69 10.0 10.00 5.48 151.23) = 92.280% kept
T HA GLU- 3 - HB2 MET 26 12.500% * 6.5924% (0.45 1.0 10.00 0.22 0.02) = 6.592% kept
T HA GLU- 101 - HB2 MET 26 12.500% * 0.8691% (0.65 1.0 10.00 0.02 0.02) = 0.869%
HA GLU- 94 - HB2 MET 26 12.500% * 0.0923% (0.69 1.0 1.00 0.02 0.02) = 0.092%
HA LEU 71 - HB2 MET 26 12.500% * 0.0647% (0.48 1.0 1.00 0.02 0.02) = 0.065%
HA ALA 116 - HB2 MET 26 12.500% * 0.0495% (0.37 1.0 1.00 0.02 0.02) = 0.050%
HB THR 85 - HB2 MET 26 12.500% * 0.0353% (0.26 1.0 1.00 0.02 0.12) = 0.035%
HA LEU 35 - HB2 MET 26 12.500% * 0.0165% (0.12 1.0 1.00 0.02 0.62) = 0.016%
Peak 789 (2.42, 2.19, 35.07 ppm):
3 chemical-shift based assignments, quality = 0.622, support = 5.59, residual support = 149.1:
O T HG3 MET 26 - HB2 MET 26 33.333% * 98.5770% (0.63 10.0 10.00 5.66 151.23) = 98.577% kept
HB3 ASP- 55 - HB2 MET 26 33.333% * 1.4060% (0.24 1.0 1.00 0.75 0.02) = 1.406% kept
HB3 ASP- 83 - HB2 MET 26 33.333% * 0.0170% (0.11 1.0 1.00 0.02 0.02) = 0.017%
Peak 790 (2.19, 2.00, 35.07 ppm):
12 chemical-shift based assignments, quality = 0.59, support = 4.63, residual support = 117.6:
O T HB2 MET 26 - HB3 MET 26 8.333% * 76.3792% (0.69 10.0 10.00 5.64 151.23) = 76.379% kept
T HG2 PRO 23 - HB3 MET 26 8.333% * 18.5673% (0.19 1.0 10.00 1.71 9.76) = 18.567% kept
T HG LEU 68 - HB3 MET 26 8.333% * 3.2102% (0.69 1.0 10.00 0.08 9.90) = 3.210% kept
HG2 GLU- 3 - HB3 MET 26 8.333% * 1.1371% (0.70 1.0 1.00 0.29 0.02) = 1.137% kept
T HB2 GLU- 36 - HB3 MET 26 8.333% * 0.2925% (0.26 1.0 10.00 0.02 0.02) = 0.292%
QG GLU- 89 - HB3 MET 26 8.333% * 0.0764% (0.69 1.0 1.00 0.02 0.02) = 0.076%
HG3 GLU- 19 - HB3 MET 26 8.333% * 0.0719% (0.65 1.0 1.00 0.02 0.02) = 0.072%
HB2 LEU 68 - HB3 MET 26 8.333% * 0.0719% (0.65 1.0 1.00 0.02 9.90) = 0.072%
QG GLU- 101 - HB3 MET 26 8.333% * 0.0651% (0.58 1.0 1.00 0.02 0.02) = 0.065%
QG GLU- 98 - HB3 MET 26 8.333% * 0.0596% (0.53 1.0 1.00 0.02 0.02) = 0.060%
HG3 GLU- 36 - HB3 MET 26 8.333% * 0.0535% (0.48 1.0 1.00 0.02 0.02) = 0.054%
HB ILE 48 - HB3 MET 26 8.333% * 0.0154% (0.14 1.0 1.00 0.02 0.02) = 0.015%
Peak 791 (2.42, 2.00, 35.07 ppm):
3 chemical-shift based assignments, quality = 0.622, support = 5.44, residual support = 149.1:
O HG3 MET 26 - HB3 MET 26 33.333% * 98.5770% (0.63 10.0 5.51 151.23) = 98.577% kept
HB3 ASP- 55 - HB3 MET 26 33.333% * 1.4060% (0.24 1.0 0.75 0.02) = 1.406% kept
HB3 ASP- 83 - HB3 MET 26 33.333% * 0.0170% (0.11 1.0 0.02 0.02) = 0.017%
Peak 792 (2.95, 2.00, 35.07 ppm):
8 chemical-shift based assignments, quality = 0.669, support = 5.21, residual support = 142.4:
O T HG2 MET 26 - HB3 MET 26 12.500% * 94.1539% (0.68 10.0 10.00 5.49 151.23) = 94.154% kept
HE3 LYS+ 58 - HB3 MET 26 12.500% * 2.9566% (0.61 1.0 1.00 0.70 0.55) = 2.957% kept
HE2 LYS+ 33 - HB3 MET 26 12.500% * 2.5691% (0.61 1.0 1.00 0.61 0.92) = 2.569% kept
HB3 TYR 107 - HB3 MET 26 12.500% * 0.0973% (0.70 1.0 1.00 0.02 0.10) = 0.097%
HB2 PHE 51 - HB3 MET 26 12.500% * 0.0967% (0.69 1.0 1.00 0.02 0.02) = 0.097%
HB2 ASP- 55 - HB3 MET 26 12.500% * 0.0875% (0.63 1.0 1.00 0.02 0.02) = 0.087%
HB3 PHE 91 - HB3 MET 26 12.500% * 0.0217% (0.16 1.0 1.00 0.02 0.02) = 0.022%
HB3 PHE 16 - HB3 MET 26 12.500% * 0.0171% (0.12 1.0 1.00 0.02 0.02) = 0.017%
Peak 793 (2.95, 2.19, 35.07 ppm):
8 chemical-shift based assignments, quality = 0.669, support = 5.34, residual support = 142.0:
O T HG2 MET 26 - HB2 MET 26 12.500% * 93.8737% (0.68 10.0 10.00 5.64 151.23) = 93.874% kept
HE3 LYS+ 58 - HB2 MET 26 12.500% * 4.1950% (0.61 1.0 1.00 0.99 0.55) = 4.195% kept
HE2 LYS+ 33 - HB2 MET 26 12.500% * 1.6119% (0.61 1.0 1.00 0.38 0.92) = 1.612% kept
HB3 TYR 107 - HB2 MET 26 12.500% * 0.0971% (0.70 1.0 1.00 0.02 0.10) = 0.097%
HB2 PHE 51 - HB2 MET 26 12.500% * 0.0964% (0.69 1.0 1.00 0.02 0.02) = 0.096%
HB2 ASP- 55 - HB2 MET 26 12.500% * 0.0872% (0.63 1.0 1.00 0.02 0.02) = 0.087%
HB3 PHE 91 - HB2 MET 26 12.500% * 0.0217% (0.16 1.0 1.00 0.02 0.02) = 0.022%
HB3 PHE 16 - HB2 MET 26 12.500% * 0.0170% (0.12 1.0 1.00 0.02 0.02) = 0.017%
Peak 795 (2.42, 2.42, 31.84 ppm):
1 diagonal assignment:
* HG3 MET 26 - HG3 MET 26 (0.92) kept
Peak 797 (2.95, 2.95, 31.84 ppm):
1 diagonal assignment:
* HG2 MET 26 - HG2 MET 26 (0.98) kept
Peak 798 (2.95, 2.42, 31.84 ppm):
8 chemical-shift based assignments, quality = 0.912, support = 5.04, residual support = 137.1:
O T HG2 MET 26 - HG3 MET 26 12.500% * 90.6270% (0.92 10.0 10.00 5.51 151.23) = 90.627% kept
HB3 TYR 107 - HG3 MET 26 12.500% * 2.9537% (0.95 1.0 1.00 0.63 0.10) = 2.954% kept
HE2 LYS+ 33 - HG3 MET 26 12.500% * 2.5435% (0.83 1.0 1.00 0.62 0.92) = 2.544% kept
HE3 LYS+ 58 - HG3 MET 26 12.500% * 2.0627% (0.83 1.0 1.00 0.51 0.55) = 2.063% kept
HB2 ASP- 55 - HG3 MET 26 12.500% * 1.3462% (0.86 1.0 1.00 0.32 0.02) = 1.346% kept
HB2 PHE 51 - HG3 MET 26 12.500% * 0.4295% (0.95 1.0 1.00 0.09 0.02) = 0.430%
HB3 PHE 91 - HG3 MET 26 12.500% * 0.0209% (0.21 1.0 1.00 0.02 0.02) = 0.021%
HB3 PHE 16 - HG3 MET 26 12.500% * 0.0164% (0.17 1.0 1.00 0.02 0.02) = 0.016%
Peak 799 (4.24, 2.42, 31.84 ppm):
10 chemical-shift based assignments, quality = 0.819, support = 5.22, residual support = 145.6:
O T HA MET 26 - HG3 MET 26 10.000% * 96.2734% (0.83 10.0 10.00 5.40 151.23) = 96.273% kept
HB THR 85 - HG3 MET 26 10.000% * 2.2126% (0.54 1.0 1.00 0.70 0.12) = 2.213% kept
T HA GLU- 101 - HG3 MET 26 10.000% * 1.1074% (0.95 1.0 10.00 0.02 0.02) = 1.107% kept
HA GLU- 94 - HG3 MET 26 10.000% * 0.0963% (0.83 1.0 1.00 0.02 0.02) = 0.096%
HA GLU- 3 - HG3 MET 26 10.000% * 0.0927% (0.80 1.0 1.00 0.02 0.02) = 0.093%
HA ALA 116 - HG3 MET 26 10.000% * 0.0806% (0.69 1.0 1.00 0.02 0.02) = 0.081%
HA LEU 71 - HG3 MET 26 10.000% * 0.0540% (0.46 1.0 1.00 0.02 0.02) = 0.054%
HA LYS+ 99 - HG3 MET 26 10.000% * 0.0277% (0.24 1.0 1.00 0.02 0.24) = 0.028%
HB THR 2 - HG3 MET 26 10.000% * 0.0277% (0.24 1.0 1.00 0.02 0.02) = 0.028%
HA LYS+ 92 - HG3 MET 26 10.000% * 0.0277% (0.24 1.0 1.00 0.02 0.02) = 0.028%
Peak 800 (4.24, 2.95, 31.84 ppm):
8 chemical-shift based assignments, quality = 0.955, support = 5.33, residual support = 149.3:
O T HA MET 26 - HG2 MET 26 12.500% * 98.7287% (0.97 10.0 10.00 5.39 151.23) = 98.729% kept
T HA GLU- 101 - HG2 MET 26 12.500% * 0.9298% (0.91 1.0 10.00 0.02 0.02) = 0.930%
HA GLU- 94 - HG2 MET 26 12.500% * 0.0987% (0.97 1.0 1.00 0.02 0.02) = 0.099%
HA LEU 71 - HG2 MET 26 12.500% * 0.0692% (0.68 1.0 1.00 0.02 0.02) = 0.069%
HA GLU- 3 - HG2 MET 26 12.500% * 0.0652% (0.64 1.0 1.00 0.02 0.02) = 0.065%
HA ALA 116 - HG2 MET 26 12.500% * 0.0530% (0.52 1.0 1.00 0.02 0.02) = 0.053%
HB THR 85 - HG2 MET 26 12.500% * 0.0378% (0.37 1.0 1.00 0.02 0.12) = 0.038%
HA LEU 35 - HG2 MET 26 12.500% * 0.0176% (0.17 1.0 1.00 0.02 0.62) = 0.018%
Peak 801 (2.42, 2.95, 31.84 ppm):
3 chemical-shift based assignments, quality = 0.919, support = 5.15, residual support = 139.1:
O T HG3 MET 26 - HG2 MET 26 33.333% * 91.9748% (0.98 10.0 10.00 5.51 151.23) = 91.975% kept
T HB3 ASP- 55 - HG2 MET 26 33.333% * 7.9967% (0.17 1.0 10.00 0.99 0.02) = 7.997% kept
HB3 ASP- 83 - HG2 MET 26 33.333% * 0.0285% (0.30 1.0 1.00 0.02 0.02) = 0.028%
Peak 803 (2.19, 2.95, 31.84 ppm):
12 chemical-shift based assignments, quality = 0.963, support = 5.11, residual support = 135.2:
O T HB2 MET 26 - HG2 MET 26 8.333% * 88.7747% (0.97 10.0 10.00 5.64 151.23) = 88.775% kept
HG LEU 68 - HG2 MET 26 8.333% * 5.7168% (0.97 1.0 1.00 1.29 9.90) = 5.717% kept
HB2 LEU 68 - HG2 MET 26 8.333% * 3.8484% (0.99 1.0 1.00 0.85 9.90) = 3.848% kept
HG2 GLU- 3 - HG2 MET 26 8.333% * 1.1645% (0.93 1.0 1.00 0.27 0.02) = 1.164% kept
HG3 GLU- 19 - HG2 MET 26 8.333% * 0.0906% (0.99 1.0 1.00 0.02 0.02) = 0.091%
QG GLU- 101 - HG2 MET 26 8.333% * 0.0888% (0.97 1.0 1.00 0.02 0.02) = 0.089%
QG GLU- 89 - HG2 MET 26 8.333% * 0.0888% (0.97 1.0 1.00 0.02 0.02) = 0.089%
QG GLU- 98 - HG2 MET 26 8.333% * 0.0857% (0.93 1.0 1.00 0.02 0.02) = 0.086%
HB2 GLU- 36 - HG2 MET 26 8.333% * 0.0549% (0.60 1.0 1.00 0.02 0.02) = 0.055%
HG3 GLU- 36 - HG2 MET 26 8.333% * 0.0406% (0.44 1.0 1.00 0.02 0.02) = 0.041%
HB ILE 48 - HG2 MET 26 8.333% * 0.0340% (0.37 1.0 1.00 0.02 0.02) = 0.034%
HG2 PRO 23 - HG2 MET 26 8.333% * 0.0123% (0.13 1.0 1.00 0.02 9.76) = 0.012%
Peak 804 (1.99, 2.95, 31.84 ppm):
11 chemical-shift based assignments, quality = 0.885, support = 5.14, residual support = 139.6:
O T HB3 MET 26 - HG2 MET 26 9.091% * 92.0865% (0.93 10.0 10.00 5.49 151.23) = 92.087% kept
HG3 PRO 23 - HG2 MET 26 9.091% * 2.8989% (0.25 1.0 1.00 2.39 9.76) = 2.899% kept
T HB2 LYS+ 33 - HG2 MET 26 9.091% * 2.1416% (0.44 1.0 10.00 0.10 0.92) = 2.142% kept
HB ILE 9 - HG2 MET 26 9.091% * 1.5732% (0.60 1.0 1.00 0.53 1.75) = 1.573% kept
HG3 MET 46 - HG2 MET 26 9.091% * 0.6411% (0.37 1.0 1.00 0.35 0.02) = 0.641%
HB3 LYS+ 34 - HG2 MET 26 9.091% * 0.3702% (0.44 1.0 1.00 0.17 0.02) = 0.370%
HG2 PRO 17 - HG2 MET 26 9.091% * 0.0873% (0.88 1.0 1.00 0.02 0.02) = 0.087%
HB2 GLU- 19 - HG2 MET 26 9.091% * 0.0844% (0.86 1.0 1.00 0.02 0.02) = 0.084%
QG MET 102 - HG2 MET 26 9.091% * 0.0707% (0.72 1.0 1.00 0.02 0.02) = 0.071%
HB3 GLU- 36 - HG2 MET 26 9.091% * 0.0243% (0.25 1.0 1.00 0.02 0.02) = 0.024%
HG3 GLU- 60 - HG2 MET 26 9.091% * 0.0217% (0.22 1.0 1.00 0.02 0.02) = 0.022%
Peak 805 (5.11, 5.11, 54.49 ppm):
1 diagonal assignment:
* HA MET 46 - HA MET 46 (0.88) kept
Peak 806 (1.81, 1.81, 37.34 ppm):
1 diagonal assignment:
* HB3 MET 46 - HB3 MET 46 (0.42) kept
Peak 807 (1.96, 1.96, 37.34 ppm):
1 diagonal assignment:
* HB2 MET 46 - HB2 MET 46 (0.79) kept
Peak 808 (1.96, 1.81, 37.34 ppm):
6 chemical-shift based assignments, quality = 0.556, support = 4.28, residual support = 75.3:
O T HB2 MET 46 - HB3 MET 46 16.667% * 66.8357% (0.56 10.0 10.00 5.94 112.25) = 66.836% kept
T HG3 PRO 23 - HB3 MET 46 16.667% * 31.9035% (0.56 1.0 10.00 0.95 0.84) = 31.904% kept
HB3 GLU- 36 - HB3 MET 46 16.667% * 1.1581% (0.56 1.0 1.00 0.35 0.31) = 1.158% kept
HB2 LYS+ 33 - HB3 MET 46 16.667% * 0.0555% (0.46 1.0 1.00 0.02 0.02) = 0.055%
HB2 LEU 71 - HB3 MET 46 16.667% * 0.0236% (0.20 1.0 1.00 0.02 0.47) = 0.024%
HG2 PRO 17 - HB3 MET 46 16.667% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.024%
Peak 809 (1.82, 1.96, 37.34 ppm):
5 chemical-shift based assignments, quality = 0.766, support = 5.68, residual support = 106.6:
O T HB3 MET 46 - HB2 MET 46 20.000% * 94.9527% (0.78 10.0 10.00 5.94 112.25) = 94.953% kept
HG2 LYS+ 32 - HB2 MET 46 20.000% * 2.9852% (0.55 1.0 1.00 0.90 1.27) = 2.985% kept
HB2 LEU 35 - HB2 MET 46 20.000% * 1.4101% (0.79 1.0 1.00 0.29 0.02) = 1.410% kept
HG LEU 35 - HB2 MET 46 20.000% * 0.5973% (0.79 1.0 1.00 0.12 0.02) = 0.597%
HB2 LEU 50 - HB2 MET 46 20.000% * 0.0548% (0.45 1.0 1.00 0.02 0.02) = 0.055%
Peak 810 (2.23, 1.96, 37.34 ppm):
5 chemical-shift based assignments, quality = 0.599, support = 3.9, residual support = 80.0:
O T HG2 MET 46 - HB2 MET 46 20.000% * 71.0828% (0.66 10.0 10.00 5.22 112.25) = 71.083% kept
T HG2 PRO 23 - HB2 MET 46 20.000% * 13.7310% (0.58 1.0 10.00 0.44 0.84) = 13.731% kept
T HG3 GLU- 36 - HB2 MET 46 20.000% * 12.0330% (0.24 1.0 10.00 0.92 0.31) = 12.033% kept
HG2 GLN 49 - HB2 MET 46 20.000% * 2.6843% (0.73 1.0 1.00 0.68 0.63) = 2.684% kept
QG GLU- 94 - HB2 MET 46 20.000% * 0.4689% (0.77 1.0 1.00 0.11 0.02) = 0.469%
Peak 811 (2.23, 1.81, 37.34 ppm):
5 chemical-shift based assignments, quality = 0.477, support = 4.13, residual support = 100.5:
O HG2 MET 46 - HB3 MET 46 20.000% * 89.5111% (0.48 10.0 4.50 112.25) = 89.511% kept
HG2 GLN 49 - HB3 MET 46 20.000% * 5.0083% (0.53 1.0 1.01 0.63) = 5.008% kept
HG2 PRO 23 - HB3 MET 46 20.000% * 4.3266% (0.42 1.0 1.11 0.84) = 4.327% kept
HG3 GLU- 36 - HB3 MET 46 20.000% * 1.0506% (0.18 1.0 0.64 0.31) = 1.051% kept
QG GLU- 94 - HB3 MET 46 20.000% * 0.1034% (0.56 1.0 0.02 0.02) = 0.103%
Peak 812 (5.11, 1.81, 37.34 ppm):
2 chemical-shift based assignments, quality = 0.553, support = 5.97, residual support = 109.9:
O T HA MET 46 - HB3 MET 46 50.000% * 97.8955% (0.56 10.0 10.00 6.09 112.25) = 97.896% kept
HA THR 11 - HB3 MET 46 50.000% * 2.1045% (0.42 1.0 1.00 0.57 0.02) = 2.104% kept
Peak 813 (5.11, 1.96, 37.34 ppm):
2 chemical-shift based assignments, quality = 0.76, support = 5.76, residual support = 111.4:
O T HA MET 46 - HB2 MET 46 50.000% * 99.2119% (0.77 10.0 10.00 5.81 112.25) = 99.212% kept
HA THR 11 - HB2 MET 46 50.000% * 0.7881% (0.58 1.0 1.00 0.21 0.02) = 0.788%
Peak 815 (2.23, 2.23, 30.54 ppm):
1 diagonal assignment:
* HG2 MET 46 - HG2 MET 46 (0.71) kept
Peak 816 (2.01, 2.01, 30.54 ppm):
2 diagonal assignments:
* HG3 MET 46 - HG3 MET 46 (0.71) kept
HB2 GLU- 19 - HB2 GLU- 19 (0.50) kept
Peak 817 (5.11, 2.23, 30.54 ppm):
2 chemical-shift based assignments, quality = 0.68, support = 5.23, residual support = 111.3:
O T HA MET 46 - HG2 MET 46 50.000% * 99.1734% (0.69 10.0 10.00 5.27 112.25) = 99.173% kept
HA THR 11 - HG2 MET 46 50.000% * 0.8266% (0.52 1.0 1.00 0.22 0.02) = 0.827%
Peak 818 (5.11, 2.01, 30.54 ppm):
4 chemical-shift based assignments, quality = 0.683, support = 5.33, residual support = 106.5:
O HA MET 46 - HG3 MET 46 25.000% * 94.8606% (0.69 10.0 5.56 112.25) = 94.861% kept
HA MET 46 - HB2 GLU- 19 25.000% * 4.9988% (0.66 1.0 1.09 0.12) = 4.999% kept
HA THR 11 - HG3 MET 46 25.000% * 0.0714% (0.52 1.0 0.02 0.02) = 0.071%
HA THR 11 - HB2 GLU- 19 25.000% * 0.0692% (0.50 1.0 0.02 0.02) = 0.069%
Peak 819 (2.58, 2.58, 31.84 ppm):
1 diagonal assignment:
* QG MET 18 - QG MET 18 (0.18) kept
Peak 820 (4.67, 2.58, 31.84 ppm):
7 chemical-shift based assignments, quality = 0.17, support = 3.14, residual support = 30.0:
O HA MET 18 - QG MET 18 14.286% * 99.7234% (0.17 10.0 3.15 30.09) = 99.723% kept
HA SER 27 - QG MET 18 14.286% * 0.0766% (0.13 1.0 0.02 0.02) = 0.077%
HA SER 67 - QG MET 18 14.286% * 0.0597% (0.10 1.0 0.02 0.02) = 0.060%
HA LEU 61 - QG MET 18 14.286% * 0.0597% (0.10 1.0 0.02 0.02) = 0.060%
HA ARG+ 47 - QG MET 18 14.286% * 0.0360% (0.06 1.0 0.02 0.02) = 0.036%
HA ASN 88 - QG MET 18 14.286% * 0.0263% (0.05 1.0 0.02 0.14) = 0.026%
HA ASP- 63 - QG MET 18 14.286% * 0.0185% (0.03 1.0 0.02 0.02) = 0.018%
Peak 821 (2.03, 2.03, 36.04 ppm):
1 diagonal assignment:
* QB MET 18 - QB MET 18 (0.96) kept
Peak 822 (2.57, 2.03, 36.04 ppm):
6 chemical-shift based assignments, quality = 0.817, support = 2.71, residual support = 29.4:
O T QG MET 18 - QB MET 18 16.667% * 97.7877% (0.83 10.0 10.00 2.76 30.09) = 97.788% kept
HB3 TYR 5 - QB MET 18 16.667% * 1.5667% (0.39 1.0 1.00 0.68 0.86) = 1.567% kept
HB2 ASP- 90 - QB MET 18 16.667% * 0.5162% (0.30 1.0 1.00 0.30 0.02) = 0.516%
HB3 ASP- 44 - QB MET 18 16.667% * 0.0729% (0.62 1.0 1.00 0.02 0.02) = 0.073%
HB3 ASP- 93 - QB MET 18 16.667% * 0.0313% (0.27 1.0 1.00 0.02 0.02) = 0.031%
HB3 HIS 80 - QB MET 18 16.667% * 0.0251% (0.21 1.0 1.00 0.02 0.02) = 0.025%
Peak 823 (5.41, 5.41, 53.84 ppm):
1 diagonal assignment:
* HA TYR 5 - HA TYR 5 (0.73) kept
Peak 825 (2.74, 5.41, 53.84 ppm):
3 chemical-shift based assignments, quality = 0.728, support = 4.51, residual support = 96.2:
O T HB2 TYR 5 - HA TYR 5 33.333% * 99.0619% (0.73 10.0 10.00 4.56 97.15) = 99.062% kept
HG2 GLU- 36 - HA TYR 5 33.333% * 0.9185% (0.36 1.0 1.00 0.38 0.30) = 0.919%
HB3 PHE 51 - HA TYR 5 33.333% * 0.0196% (0.15 1.0 1.00 0.02 5.74) = 0.020%
Peak 826 (2.59, 5.41, 53.84 ppm):
8 chemical-shift based assignments, quality = 0.604, support = 4.43, residual support = 74.2:
O T HB3 TYR 5 - HA TYR 5 12.500% * 59.3191% (0.73 10.0 10.00 4.07 97.15) = 59.319% kept
T HB3 ASP- 6 - HA TYR 5 12.500% * 28.8737% (0.36 1.0 10.00 4.92 42.14) = 28.874% kept
HB3 ASP- 75 - HA TYR 5 12.500% * 11.6011% (0.56 1.0 1.00 5.12 38.33) = 11.601% kept
HB3 ASP- 93 - HA TYR 5 12.500% * 0.0572% (0.71 1.0 1.00 0.02 0.02) = 0.057%
HB3 HIS 80 - HA TYR 5 12.500% * 0.0548% (0.68 1.0 1.00 0.02 0.02) = 0.055%
QG MET 18 - HA TYR 5 12.500% * 0.0431% (0.53 1.0 1.00 0.02 0.86) = 0.043%
QE LYS+ 99 - HA TYR 5 12.500% * 0.0266% (0.33 1.0 1.00 0.02 0.02) = 0.027%
QB ASN 29 - HA TYR 5 12.500% * 0.0244% (0.30 1.0 1.00 0.02 0.02) = 0.024%
Peak 827 (2.59, 2.59, 40.57 ppm):
2 diagonal assignments:
* HB3 TYR 5 - HB3 TYR 5 (0.82) kept
HB3 ASP- 6 - HB3 ASP- 6 (0.06) kept
Peak 828 (2.75, 2.75, 40.57 ppm):
2 diagonal assignments:
* HB2 TYR 5 - HB2 TYR 5 (0.48) kept
HB2 ASP- 6 - HB2 ASP- 6 (0.02) kept
Peak 829 (5.40, 2.59, 40.57 ppm):
4 chemical-shift based assignments, quality = 0.689, support = 4.02, residual support = 83.6:
O T HA TYR 5 - HB3 TYR 5 25.000% * 80.1861% (0.79 10.0 10.00 4.07 97.15) = 80.186% kept
T HA TYR 5 - HB3 ASP- 6 25.000% * 12.8554% (0.13 1.0 10.00 4.92 42.14) = 12.855% kept
HA LYS+ 21 - HB3 TYR 5 25.000% * 5.9276% (0.65 1.0 1.00 1.78 3.09) = 5.928% kept
HA LYS+ 21 - HB3 ASP- 6 25.000% * 1.0310% (0.10 1.0 1.00 1.93 11.29) = 1.031% kept
Peak 830 (5.41, 2.75, 40.57 ppm):
4 chemical-shift based assignments, quality = 0.568, support = 4.46, residual support = 92.8:
O T HA TYR 5 - HB2 TYR 5 25.000% * 94.3086% (0.59 10.0 10.00 4.56 97.15) = 94.309% kept
HA LYS+ 21 - HB2 TYR 5 25.000% * 3.2152% (0.28 1.0 1.00 1.44 3.09) = 3.215% kept
HA TYR 5 - HB2 ASP- 6 25.000% * 2.4714% (0.06 1.0 1.00 4.88 42.14) = 2.471% kept
HA LYS+ 21 - HB2 ASP- 6 25.000% * 0.0048% (0.03 1.0 1.00 0.02 11.29) = 0.005%
Peak 831 (2.26, 2.26, 41.54 ppm):
1 diagonal assignment:
* HB3 TYR 22 - HB3 TYR 22 (0.59) kept
Peak 832 (3.17, 3.17, 41.54 ppm):
1 diagonal assignment:
* HB2 TYR 22 - HB2 TYR 22 (0.54) kept
Peak 833 (2.26, 3.17, 41.54 ppm):
5 chemical-shift based assignments, quality = 0.572, support = 5.74, residual support = 156.1:
O T HB3 TYR 22 - HB2 TYR 22 20.000% * 98.1174% (0.58 10.0 10.00 5.85 159.07) = 98.117% kept
HG2 GLU- 19 - HB2 TYR 22 20.000% * 1.2678% (0.47 1.0 1.00 0.32 1.66) = 1.268% kept
HB2 GLN 49 - HB2 TYR 22 20.000% * 0.4961% (0.57 1.0 1.00 0.10 0.34) = 0.496%
HB VAL 84 - HB2 TYR 22 20.000% * 0.0990% (0.58 1.0 1.00 0.02 0.02) = 0.099%
HG2 MET 46 - HB2 TYR 22 20.000% * 0.0196% (0.12 1.0 1.00 0.02 0.83) = 0.020%
Peak 834 (3.18, 2.26, 41.54 ppm):
1 chemical-shift based assignment, quality = 0.603, support = 5.85, residual support = 159.1:
O T HB2 TYR 22 - HB3 TYR 22 100.000% *100.0000% (0.60 10.0 10.00 5.85 159.07) = 100.000% kept
Peak 835 (5.25, 2.26, 41.54 ppm):
3 chemical-shift based assignments, quality = 0.594, support = 6.16, residual support = 147.6:
O T HA TYR 22 - HB3 TYR 22 33.333% * 92.6370% (0.60 10.0 10.00 6.55 159.07) = 92.637% kept
HA ALA 81 - HB3 TYR 22 33.333% * 5.4007% (0.56 1.0 1.00 1.25 1.97) = 5.401% kept
HA LEU 50 - HB3 TYR 22 33.333% * 1.9623% (0.25 1.0 1.00 1.02 7.30) = 1.962% kept
Peak 836 (5.25, 3.17, 41.54 ppm):
3 chemical-shift based assignments, quality = 0.574, support = 6.67, residual support = 158.3:
O T HA TYR 22 - HB2 TYR 22 33.333% * 99.5072% (0.58 10.0 10.00 6.70 159.07) = 99.507% kept
HA ALA 81 - HB2 TYR 22 33.333% * 0.4516% (0.54 1.0 1.00 0.10 1.97) = 0.452%
HA LEU 50 - HB2 TYR 22 33.333% * 0.0413% (0.24 1.0 1.00 0.02 7.30) = 0.041%
Peak 837 (5.25, 5.25, 54.49 ppm):
1 diagonal assignment:
* HA TYR 22 - HA TYR 22 (0.99) kept
Peak 838 (3.17, 5.25, 54.49 ppm):
1 chemical-shift based assignment, quality = 0.942, support = 6.7, residual support = 159.1:
O T HB2 TYR 22 - HA TYR 22 100.000% *100.0000% (0.94 10.0 10.00 6.70 159.07) = 100.000% kept
Peak 840 (4.44, 4.44, 57.08 ppm):
1 diagonal assignment:
* HA TYR 77 - HA TYR 77 (0.96) kept
Peak 841 (3.32, 4.44, 57.08 ppm):
4 chemical-shift based assignments, quality = 0.916, support = 3.31, residual support = 48.1:
O T QB TYR 77 - HA TYR 77 25.000% * 91.5338% (0.92 10.0 10.00 3.50 48.14) = 91.534% kept
HD2 ARG+ 74 - HA TYR 77 25.000% * 6.5353% (0.95 1.0 1.00 1.39 48.60) = 6.535% kept
HA ARG+ 74 - HA TYR 77 25.000% * 1.8584% (0.39 1.0 1.00 0.95 48.60) = 1.858% kept
HB2 HIS 80 - HA TYR 77 25.000% * 0.0725% (0.73 1.0 1.00 0.02 0.02) = 0.072%
Peak 842 (3.33, 3.33, 37.66 ppm):
1 diagonal assignment:
* QB TYR 77 - QB TYR 77 (0.70) kept
Peak 843 (4.44, 3.33, 37.66 ppm):
6 chemical-shift based assignments, quality = 0.704, support = 3.44, residual support = 47.2:
O T HA TYR 77 - QB TYR 77 16.667% * 98.0473% (0.71 10.0 10.00 3.50 48.14) = 98.047% kept
HA MET 102 - QB TYR 77 16.667% * 1.7567% (0.36 1.0 1.00 0.71 0.02) = 1.757% kept
HA TYR 107 - QB TYR 77 16.667% * 0.0616% (0.45 1.0 1.00 0.02 0.02) = 0.062%
HA SER 103 - QB TYR 77 16.667% * 0.0575% (0.42 1.0 1.00 0.02 0.02) = 0.058%
HA SER 113 - QB TYR 77 16.667% * 0.0455% (0.33 1.0 1.00 0.02 0.02) = 0.046%
HB THR 42 - QB TYR 77 16.667% * 0.0314% (0.23 1.0 1.00 0.02 0.02) = 0.031%
Peak 844 (4.54, 4.54, 57.72 ppm):
3 diagonal assignments:
* HA TYR 100 - HA TYR 100 (1.00) kept
HA PHE 91 - HA PHE 91 (0.32) kept
HA SER 45 - HA SER 45 (0.18) kept
Peak 845 (2.88, 4.54, 57.72 ppm):
12 chemical-shift based assignments, quality = 0.986, support = 3.97, residual support = 36.9:
O T HB3 TYR 100 - HA TYR 100 8.333% * 99.1066% (1.00 10.0 10.00 4.00 37.23) = 99.107% kept
T HB3 TYR 100 - HA PHE 91 8.333% * 0.4146% (0.42 1.0 10.00 0.02 0.23) = 0.415%
T HB3 TYR 100 - HA SER 45 8.333% * 0.2449% (0.25 1.0 10.00 0.02 0.02) = 0.245%
HB2 ASP- 83 - HA TYR 100 8.333% * 0.0759% (0.76 1.0 1.00 0.02 0.02) = 0.076%
HE3 LYS+ 33 - HA TYR 100 8.333% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034%
HB2 ASP- 83 - HA PHE 91 8.333% * 0.0318% (0.32 1.0 1.00 0.02 0.02) = 0.032%
HB2 ASP- 54 - HA TYR 100 8.333% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031%
HB2 ASP- 83 - HA SER 45 8.333% * 0.0188% (0.19 1.0 1.00 0.02 0.02) = 0.019%
HE3 LYS+ 33 - HA PHE 91 8.333% * 0.0142% (0.14 1.0 1.00 0.02 0.23) = 0.014%
HB2 ASP- 54 - HA PHE 91 8.333% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.013%
HE3 LYS+ 33 - HA SER 45 8.333% * 0.0084% (0.08 1.0 1.00 0.02 0.59) = 0.008%
HB2 ASP- 54 - HA SER 45 8.333% * 0.0076% (0.08 1.0 1.00 0.02 0.02) = 0.008%
Peak 846 (3.01, 4.54, 57.72 ppm):
15 chemical-shift based assignments, quality = 0.947, support = 3.72, residual support = 35.4:
O T HB2 TYR 100 - HA TYR 100 6.667% * 95.0869% (0.98 10.0 10.00 3.90 37.23) = 95.087% kept
T HB2 TYR 100 - HA PHE 91 6.667% * 4.3246% (0.41 1.0 10.00 0.22 0.23) = 4.325% kept
T HB2 TYR 100 - HA SER 45 6.667% * 0.2350% (0.24 1.0 10.00 0.02 0.02) = 0.235%
HD3 ARG+ 47 - HA TYR 100 6.667% * 0.0704% (0.72 1.0 1.00 0.02 0.02) = 0.070%
HE2 LYS+ 58 - HA TYR 100 6.667% * 0.0666% (0.69 1.0 1.00 0.02 0.02) = 0.067%
HB2 ASP- 52 - HA TYR 100 6.667% * 0.0510% (0.52 1.0 1.00 0.02 0.02) = 0.051%
HD3 ARG+ 47 - HA PHE 91 6.667% * 0.0295% (0.30 1.0 1.00 0.02 0.12) = 0.029%
HE2 LYS+ 58 - HA PHE 91 6.667% * 0.0279% (0.29 1.0 1.00 0.02 1.10) = 0.028%
HE2 LYS+ 32 - HA TYR 100 6.667% * 0.0242% (0.25 1.0 1.00 0.02 0.02) = 0.024%
HB2 ASP- 52 - HA PHE 91 6.667% * 0.0214% (0.22 1.0 1.00 0.02 0.02) = 0.021%
HD3 ARG+ 47 - HA SER 45 6.667% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017%
HE2 LYS+ 58 - HA SER 45 6.667% * 0.0165% (0.17 1.0 1.00 0.02 0.02) = 0.016%
HB2 ASP- 52 - HA SER 45 6.667% * 0.0126% (0.13 1.0 1.00 0.02 0.02) = 0.013%
HE2 LYS+ 32 - HA PHE 91 6.667% * 0.0101% (0.10 1.0 1.00 0.02 1.18) = 0.010%
HE2 LYS+ 32 - HA SER 45 6.667% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006%
Peak 847 (2.88, 2.88, 38.95 ppm):
1 diagonal assignment:
* HB3 TYR 100 - HB3 TYR 100 (1.00) kept
Peak 848 (3.00, 3.00, 38.95 ppm):
1 diagonal assignment:
* HB2 TYR 100 - HB2 TYR 100 (1.00) kept
Peak 849 (3.01, 2.88, 38.95 ppm):
5 chemical-shift based assignments, quality = 0.978, support = 3.06, residual support = 37.1:
O T HB2 TYR 100 - HB3 TYR 100 20.000% * 99.7772% (0.98 10.0 10.00 3.07 37.23) = 99.777% kept
HD3 ARG+ 47 - HB3 TYR 100 20.000% * 0.0739% (0.73 1.0 1.00 0.02 0.02) = 0.074%
HE2 LYS+ 58 - HB3 TYR 100 20.000% * 0.0699% (0.69 1.0 1.00 0.02 0.02) = 0.070%
HB2 ASP- 52 - HB3 TYR 100 20.000% * 0.0536% (0.53 1.0 1.00 0.02 0.02) = 0.054%
HE2 LYS+ 32 - HB3 TYR 100 20.000% * 0.0254% (0.25 1.0 1.00 0.02 0.02) = 0.025%
Peak 850 (2.88, 3.00, 38.95 ppm):
5 chemical-shift based assignments, quality = 0.989, support = 3.06, residual support = 37.2:
O T HB3 TYR 100 - HB2 TYR 100 20.000% * 99.8306% (0.99 10.0 10.00 3.07 37.23) = 99.831% kept
HB2 ASP- 83 - HB2 TYR 100 20.000% * 0.0652% (0.65 1.0 1.00 0.02 0.02) = 0.065%
HE3 LYS+ 33 - HB2 TYR 100 20.000% * 0.0452% (0.45 1.0 1.00 0.02 0.02) = 0.045%
HB2 ASP- 54 - HB2 TYR 100 20.000% * 0.0414% (0.41 1.0 1.00 0.02 0.02) = 0.041%
HD3 ARG+ 74 - HB2 TYR 100 20.000% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.018%
Peak 851 (4.54, 2.88, 38.95 ppm):
7 chemical-shift based assignments, quality = 0.963, support = 3.76, residual support = 33.8:
O T HA TYR 100 - HB3 TYR 100 14.286% * 90.4463% (1.00 10.0 10.00 4.00 37.23) = 90.446% kept
HA LYS+ 20 - HB3 TYR 100 14.286% * 6.5800% (0.73 1.0 1.00 2.00 1.46) = 6.580% kept
HB THR 10 - HB3 TYR 100 14.286% * 1.4836% (0.87 1.0 1.00 0.38 0.02) = 1.484% kept
T HA PHE 91 - HB3 TYR 100 14.286% * 0.7258% (0.80 1.0 10.00 0.02 0.23) = 0.726%
T HA SER 45 - HB3 TYR 100 14.286% * 0.6928% (0.76 1.0 10.00 0.02 0.02) = 0.693%
HA PRO 23 - HB3 TYR 100 14.286% * 0.0406% (0.45 1.0 1.00 0.02 0.02) = 0.041%
HA THR 41 - HB3 TYR 100 14.286% * 0.0309% (0.34 1.0 1.00 0.02 0.02) = 0.031%
Peak 852 (4.54, 3.00, 38.95 ppm):
7 chemical-shift based assignments, quality = 0.979, support = 3.78, residual support = 36.0:
O T HA TYR 100 - HB2 TYR 100 14.286% * 96.7486% (1.00 10.0 10.00 3.90 37.23) = 96.749% kept
HB THR 10 - HB2 TYR 100 14.286% * 1.5870% (0.87 1.0 1.00 0.38 0.02) = 1.587% kept
T HA PHE 91 - HB2 TYR 100 14.286% * 0.7764% (0.80 1.0 10.00 0.02 0.23) = 0.776%
T HA SER 45 - HB2 TYR 100 14.286% * 0.7410% (0.76 1.0 10.00 0.02 0.02) = 0.741%
HA LYS+ 20 - HB2 TYR 100 14.286% * 0.0704% (0.73 1.0 1.00 0.02 1.46) = 0.070%
HA PRO 23 - HB2 TYR 100 14.286% * 0.0435% (0.45 1.0 1.00 0.02 0.02) = 0.043%
HA THR 41 - HB2 TYR 100 14.286% * 0.0331% (0.34 1.0 1.00 0.02 0.02) = 0.033%
Peak 853 (4.42, 4.42, 59.02 ppm):
2 diagonal assignments:
* HA TYR 107 - HA TYR 107 (0.85) kept
HA SER 113 - HA SER 113 (0.59) kept
Peak 854 (3.06, 4.42, 59.02 ppm):
10 chemical-shift based assignments, quality = 0.863, support = 3.66, residual support = 51.3:
O T HB2 TYR 107 - HA TYR 107 10.000% * 86.1785% (0.92 10.0 10.00 4.19 59.48) = 86.178% kept
T HB2 TYR 107 - HA SER 113 10.000% * 9.2199% (0.60 1.0 10.00 0.33 0.02) = 9.220% kept
T HB2 ASN 12 - HA TYR 107 10.000% * 4.1343% (0.31 1.0 10.00 0.28 0.02) = 4.134% kept
T HB2 ASN 12 - HA SER 113 10.000% * 0.1895% (0.20 1.0 10.00 0.02 0.02) = 0.190%
HE2 LYS+ 34 - HA TYR 107 10.000% * 0.0748% (0.80 1.0 1.00 0.02 0.02) = 0.075%
HD2 ARG+ 47 - HA TYR 107 10.000% * 0.0488% (0.52 1.0 1.00 0.02 0.24) = 0.049%
HE2 LYS+ 34 - HA SER 113 10.000% * 0.0482% (0.52 1.0 1.00 0.02 0.02) = 0.048%
HB2 PHE 91 - HA TYR 107 10.000% * 0.0453% (0.49 1.0 1.00 0.02 0.02) = 0.045%
HD2 ARG+ 47 - HA SER 113 10.000% * 0.0315% (0.34 1.0 1.00 0.02 0.02) = 0.031%
HB2 PHE 91 - HA SER 113 10.000% * 0.0292% (0.31 1.0 1.00 0.02 0.02) = 0.029%
Peak 855 (2.94, 4.42, 59.02 ppm):
22 chemical-shift based assignments, quality = 0.872, support = 3.66, residual support = 51.5:
O T HB3 TYR 107 - HA TYR 107 4.545% * 86.5729% (0.91 10.0 10.00 4.16 59.48) = 86.573% kept
T HB3 TYR 107 - HA SER 113 4.545% * 9.2621% (0.59 1.0 10.00 0.33 0.02) = 9.262% kept
HG2 MET 26 - HA TYR 107 4.545% * 3.0581% (0.83 1.0 1.00 0.78 0.10) = 3.058% kept
T HB3 PHE 16 - HA SER 113 4.545% * 0.1404% (0.15 1.0 10.00 0.02 0.02) = 0.140%
T HB2 ASP- 63 - HA SER 113 4.545% * 0.0986% (0.10 1.0 10.00 0.02 0.02) = 0.099%
T HB2 ASP- 30 - HA SER 113 4.545% * 0.0986% (0.10 1.0 10.00 0.02 0.02) = 0.099%
T HB2 ASP- 70 - HA SER 113 4.545% * 0.0986% (0.10 1.0 10.00 0.02 0.02) = 0.099%
HB2 PHE 51 - HA TYR 107 4.545% * 0.0872% (0.92 1.0 1.00 0.02 0.02) = 0.087%
HE3 LYS+ 58 - HA TYR 107 4.545% * 0.0826% (0.87 1.0 1.00 0.02 0.02) = 0.083%
HE2 LYS+ 33 - HA TYR 107 4.545% * 0.0826% (0.87 1.0 1.00 0.02 0.02) = 0.083%
HB2 ASP- 55 - HA TYR 107 4.545% * 0.0699% (0.74 1.0 1.00 0.02 0.02) = 0.070%
HB2 PHE 51 - HA SER 113 4.545% * 0.0562% (0.59 1.0 1.00 0.02 0.02) = 0.056%
HE2 LYS+ 33 - HA SER 113 4.545% * 0.0533% (0.56 1.0 1.00 0.02 0.02) = 0.053%
HE3 LYS+ 58 - HA SER 113 4.545% * 0.0533% (0.56 1.0 1.00 0.02 0.02) = 0.053%
HG2 MET 26 - HA SER 113 4.545% * 0.0505% (0.53 1.0 1.00 0.02 0.02) = 0.051%
HB2 ASP- 55 - HA SER 113 4.545% * 0.0451% (0.48 1.0 1.00 0.02 0.02) = 0.045%
HB3 PHE 16 - HA TYR 107 4.545% * 0.0218% (0.23 1.0 1.00 0.02 0.02) = 0.022%
HB2 ASP- 30 - HA TYR 107 4.545% * 0.0153% (0.16 1.0 1.00 0.02 0.02) = 0.015%
HB2 ASP- 70 - HA TYR 107 4.545% * 0.0153% (0.16 1.0 1.00 0.02 0.02) = 0.015%
HB2 ASP- 63 - HA TYR 107 4.545% * 0.0153% (0.16 1.0 1.00 0.02 0.02) = 0.015%
HB3 PHE 91 - HA TYR 107 4.545% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.013%
HB3 PHE 91 - HA SER 113 4.545% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.009%
Peak 856 (2.95, 2.95, 38.63 ppm):
1 diagonal assignment:
* HB3 TYR 107 - HB3 TYR 107 (0.98) kept
Peak 857 (3.06, 3.06, 38.63 ppm):
2 diagonal assignments:
* HB2 TYR 107 - HB2 TYR 107 (0.98) kept
HB2 ASN 12 - HB2 ASN 12 (0.07) kept
Peak 858 (3.06, 2.95, 38.63 ppm):
5 chemical-shift based assignments, quality = 0.885, support = 3.52, residual support = 55.5:
O T HB2 TYR 107 - HB3 TYR 107 20.000% * 93.3660% (0.91 10.0 10.00 3.76 59.48) = 93.366% kept
T HB2 ASN 12 - HB3 TYR 107 20.000% * 6.3755% (0.56 1.0 10.00 0.22 0.02) = 6.376% kept
HE2 LYS+ 34 - HB3 TYR 107 20.000% * 0.1002% (0.98 1.0 1.00 0.02 0.02) = 0.100%
HD2 ARG+ 47 - HB3 TYR 107 20.000% * 0.0810% (0.79 1.0 1.00 0.02 0.24) = 0.081%
HB2 PHE 91 - HB3 TYR 107 20.000% * 0.0773% (0.75 1.0 1.00 0.02 0.02) = 0.077%
Peak 859 (2.95, 3.06, 38.63 ppm):
16 chemical-shift based assignments, quality = 0.974, support = 3.61, residual support = 56.7:
O T HB3 TYR 107 - HB2 TYR 107 6.250% * 95.3892% (0.98 10.0 10.00 3.76 59.48) = 95.389% kept
HG2 MET 26 - HB2 TYR 107 6.250% * 3.7180% (0.95 1.0 1.00 0.81 0.10) = 3.718% kept
T HB3 PHE 91 - HB2 TYR 107 6.250% * 0.2128% (0.22 1.0 10.00 0.02 0.02) = 0.213%
T HB3 TYR 107 - HB2 ASN 12 6.250% * 0.1864% (0.19 1.0 10.00 0.02 0.02) = 0.186%
HB2 PHE 51 - HB2 TYR 107 6.250% * 0.0948% (0.98 1.0 1.00 0.02 0.02) = 0.095%
HB2 ASP- 55 - HB2 TYR 107 6.250% * 0.0857% (0.88 1.0 1.00 0.02 0.02) = 0.086%
HE3 LYS+ 58 - HB2 TYR 107 6.250% * 0.0829% (0.86 1.0 1.00 0.02 0.02) = 0.083%
HE2 LYS+ 33 - HB2 TYR 107 6.250% * 0.0829% (0.86 1.0 1.00 0.02 0.02) = 0.083%
T HB3 PHE 91 - HB2 ASN 12 6.250% * 0.0416% (0.04 1.0 10.00 0.02 1.08) = 0.042%
HB2 PHE 51 - HB2 ASN 12 6.250% * 0.0185% (0.19 1.0 1.00 0.02 0.02) = 0.019%
HG2 MET 26 - HB2 ASN 12 6.250% * 0.0180% (0.19 1.0 1.00 0.02 9.03) = 0.018%
HB2 ASP- 55 - HB2 ASN 12 6.250% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.017%
HB3 PHE 16 - HB2 TYR 107 6.250% * 0.0167% (0.17 1.0 1.00 0.02 0.02) = 0.017%
HE2 LYS+ 33 - HB2 ASN 12 6.250% * 0.0162% (0.17 1.0 1.00 0.02 0.02) = 0.016%
HE3 LYS+ 58 - HB2 ASN 12 6.250% * 0.0162% (0.17 1.0 1.00 0.02 5.81) = 0.016%
HB3 PHE 16 - HB2 ASN 12 6.250% * 0.0033% (0.03 1.0 1.00 0.02 0.19) = 0.003%
Peak 860 (7.07, 3.06, 38.63 ppm):
6 chemical-shift based assignments, quality = 0.75, support = 3.9, residual support = 57.0:
O QD TYR 107 - HB2 TYR 107 16.667% * 95.8541% (0.75 10.0 4.04 59.48) = 95.854% kept
HD22 ASN 29 - HB2 TYR 107 16.667% * 2.7979% (0.93 1.0 0.47 0.02) = 2.798% kept
QD TYR 107 - HB2 ASN 12 16.667% * 1.2218% (0.15 1.0 1.30 0.02) = 1.222% kept
QD TYR 100 - HB2 TYR 107 16.667% * 0.0862% (0.68 1.0 0.02 0.02) = 0.086%
HD22 ASN 29 - HB2 ASN 12 16.667% * 0.0232% (0.18 1.0 0.02 0.02) = 0.023%
QD TYR 100 - HB2 ASN 12 16.667% * 0.0168% (0.13 1.0 0.02 0.02) = 0.017%
Peak 861 (4.42, 2.95, 38.63 ppm):
8 chemical-shift based assignments, quality = 0.962, support = 3.58, residual support = 50.5:
O T HA TYR 107 - HB3 TYR 107 12.500% * 84.9424% (0.97 10.0 10.00 4.16 59.48) = 84.942% kept
T HA SER 113 - HB3 TYR 107 12.500% * 14.3468% (0.98 1.0 10.00 0.33 0.02) = 14.347% kept
HA SER 103 - HB3 TYR 107 12.500% * 0.3319% (0.98 1.0 1.00 0.08 0.02) = 0.332%
T HA ASP- 70 - HB3 TYR 107 12.500% * 0.1518% (0.17 1.0 10.00 0.02 0.02) = 0.152%
HB THR 42 - HB3 TYR 107 12.500% * 0.0820% (0.93 1.0 1.00 0.02 0.02) = 0.082%
HA1 GLY 59 - HB3 TYR 107 12.500% * 0.0595% (0.68 1.0 1.00 0.02 0.02) = 0.060%
HA GLN 56 - HB3 TYR 107 12.500% * 0.0561% (0.64 1.0 1.00 0.02 0.02) = 0.056%
HA TYR 77 - HB3 TYR 107 12.500% * 0.0296% (0.34 1.0 1.00 0.02 0.02) = 0.030%
Peak 862 (1.89, 1.89, 36.37 ppm):
1 diagonal assignment:
* HG3 GLU- 3 - HG3 GLU- 3 (0.95) kept
Peak 863 (2.19, 2.19, 36.37 ppm):
5 diagonal assignments:
* HG2 GLU- 3 - HG2 GLU- 3 (0.95) kept
QG GLU- 89 - QG GLU- 89 (0.78) kept
QG GLU- 101 - QG GLU- 101 (0.74) kept
QG GLU- 98 - QG GLU- 98 (0.52) kept
HG3 GLU- 19 - HG3 GLU- 19 (0.17) kept
Peak 864 (2.19, 1.89, 36.37 ppm):
13 chemical-shift based assignments, quality = 0.923, support = 3.29, residual support = 45.1:
O HG2 GLU- 3 - HG3 GLU- 3 7.692% * 97.4234% (0.94 10.0 3.36 46.34) = 97.423% kept
HG2 PRO 23 - HG3 GLU- 3 7.692% * 1.8283% (0.29 1.0 1.21 0.02) = 1.828% kept
QG GLU- 89 - HG3 GLU- 3 7.692% * 0.0949% (0.92 1.0 0.02 0.02) = 0.095%
HG LEU 68 - HG3 GLU- 3 7.692% * 0.0949% (0.92 1.0 0.02 0.02) = 0.095%
HB2 MET 26 - HG3 GLU- 3 7.692% * 0.0949% (0.92 1.0 0.02 0.02) = 0.095%
HB2 LEU 68 - HG3 GLU- 3 7.692% * 0.0882% (0.85 1.0 0.02 0.02) = 0.088%
HG3 GLU- 19 - HG3 GLU- 3 7.692% * 0.0882% (0.85 1.0 0.02 0.02) = 0.088%
QG GLU- 101 - HG3 GLU- 3 7.692% * 0.0787% (0.76 1.0 0.02 0.02) = 0.079%
HG3 GLU- 36 - HG3 GLU- 3 7.692% * 0.0714% (0.69 1.0 0.02 0.02) = 0.071%
QG GLU- 98 - HG3 GLU- 3 7.692% * 0.0714% (0.69 1.0 0.02 0.02) = 0.071%
HB2 GLU- 36 - HG3 GLU- 3 7.692% * 0.0335% (0.32 1.0 0.02 0.02) = 0.034%
HB ILE 48 - HG3 GLU- 3 7.692% * 0.0172% (0.17 1.0 0.02 1.33) = 0.017%
HG2 GLN 49 - HG3 GLU- 3 7.692% * 0.0152% (0.15 1.0 0.02 0.13) = 0.015%
Peak 865 (4.22, 1.89, 36.37 ppm):
12 chemical-shift based assignments, quality = 0.793, support = 3.78, residual support = 41.9:
O T HA GLU- 3 - HG3 GLU- 3 8.333% * 85.9451% (0.82 10.0 10.00 4.06 46.34) = 85.945% kept
HB THR 2 - HG3 GLU- 3 8.333% * 8.4182% (0.82 1.0 1.00 1.96 15.57) = 8.418% kept
HA THR 2 - HG3 GLU- 3 8.333% * 4.6179% (0.32 1.0 1.00 2.73 15.57) = 4.618% kept
T HA GLU- 101 - HG3 GLU- 3 8.333% * 0.5609% (0.54 1.0 10.00 0.02 0.02) = 0.561%
HB THR 85 - HG3 GLU- 3 8.333% * 0.0989% (0.95 1.0 1.00 0.02 0.02) = 0.099%
HA ALA 116 - HG3 GLU- 3 8.333% * 0.0937% (0.90 1.0 1.00 0.02 0.02) = 0.094%
HA LYS+ 99 - HG3 GLU- 3 8.333% * 0.0859% (0.82 1.0 1.00 0.02 0.02) = 0.086%
HA LYS+ 92 - HG3 GLU- 3 8.333% * 0.0859% (0.82 1.0 1.00 0.02 0.02) = 0.086%
HA1 GLY 76 - HG3 GLU- 3 8.333% * 0.0306% (0.29 1.0 1.00 0.02 0.02) = 0.031%
HA MET 26 - HG3 GLU- 3 8.333% * 0.0247% (0.24 1.0 1.00 0.02 0.02) = 0.025%
HA GLU- 94 - HG3 GLU- 3 8.333% * 0.0247% (0.24 1.0 1.00 0.02 0.02) = 0.025%
HA THR 85 - HG3 GLU- 3 8.333% * 0.0134% (0.13 1.0 1.00 0.02 0.02) = 0.013%
Peak 866 (4.22, 2.19, 36.37 ppm):
60 chemical-shift based assignments, quality = 0.657, support = 3.03, residual support = 28.3:
O T HA GLU- 3 - HG2 GLU- 3 1.667% * 51.8241% (0.82 10.0 10.00 4.02 46.34) = 51.824% kept
O T HA GLU- 101 - QG GLU- 101 1.667% * 30.3855% (0.48 10.0 10.00 2.51 10.24) = 30.386% kept
T HA GLU- 3 - QG GLU- 98 1.667% * 5.5733% (0.57 1.0 10.00 0.31 0.02) = 5.573% kept
HB THR 2 - HG2 GLU- 3 1.667% * 4.7692% (0.82 1.0 1.00 1.84 15.57) = 4.769% kept
HA THR 2 - HG2 GLU- 3 1.667% * 2.8378% (0.32 1.0 1.00 2.79 15.57) = 2.838% kept
T HA MET 26 - HG2 GLU- 3 1.667% * 1.1835% (0.24 1.0 10.00 0.16 0.02) = 1.183% kept
T HA GLU- 3 - QG GLU- 101 1.667% * 0.4655% (0.74 1.0 10.00 0.02 0.02) = 0.466%
T HA GLU- 3 - QG GLU- 89 1.667% * 0.4290% (0.68 1.0 10.00 0.02 0.02) = 0.429%
T HA GLU- 101 - HG2 GLU- 3 1.667% * 0.3382% (0.54 1.0 10.00 0.02 0.02) = 0.338%
T HA GLU- 101 - QG GLU- 89 1.667% * 0.2800% (0.45 1.0 10.00 0.02 0.02) = 0.280%
T HA GLU- 101 - QG GLU- 98 1.667% * 0.2330% (0.37 1.0 10.00 0.02 0.02) = 0.233%
T HA MET 26 - QG GLU- 101 1.667% * 0.1338% (0.21 1.0 10.00 0.02 0.02) = 0.134%
T HA MET 26 - QG GLU- 89 1.667% * 0.1233% (0.20 1.0 10.00 0.02 0.02) = 0.123%
T HA MET 26 - QG GLU- 98 1.667% * 0.1026% (0.16 1.0 10.00 0.02 0.02) = 0.103%
T HA GLU- 3 - HG3 GLU- 19 1.667% * 0.0985% (0.16 1.0 10.00 0.02 0.02) = 0.098%
T HA GLU- 101 - HG3 GLU- 19 1.667% * 0.0643% (0.10 1.0 10.00 0.02 0.02) = 0.064%
HB THR 85 - HG2 GLU- 3 1.667% * 0.0596% (0.95 1.0 1.00 0.02 0.02) = 0.060%
HA ALA 116 - HG2 GLU- 3 1.667% * 0.0565% (0.90 1.0 1.00 0.02 0.02) = 0.057%
HB THR 85 - QG GLU- 101 1.667% * 0.0536% (0.85 1.0 1.00 0.02 0.02) = 0.054%
HA LYS+ 92 - HG2 GLU- 3 1.667% * 0.0518% (0.82 1.0 1.00 0.02 0.02) = 0.052%
HA LYS+ 99 - HG2 GLU- 3 1.667% * 0.0518% (0.82 1.0 1.00 0.02 0.02) = 0.052%
HA ALA 116 - QG GLU- 101 1.667% * 0.0508% (0.81 1.0 1.00 0.02 0.02) = 0.051%
HB THR 85 - QG GLU- 89 1.667% * 0.0494% (0.78 1.0 1.00 0.02 0.02) = 0.049%
HA ALA 116 - QG GLU- 89 1.667% * 0.0468% (0.74 1.0 1.00 0.02 0.02) = 0.047%
HA LYS+ 92 - QG GLU- 101 1.667% * 0.0466% (0.74 1.0 1.00 0.02 0.02) = 0.047%
HB THR 2 - QG GLU- 101 1.667% * 0.0466% (0.74 1.0 1.00 0.02 0.02) = 0.047%
HA LYS+ 99 - QG GLU- 101 1.667% * 0.0466% (0.74 1.0 1.00 0.02 0.02) = 0.047%
HA LYS+ 92 - QG GLU- 89 1.667% * 0.0429% (0.68 1.0 1.00 0.02 0.02) = 0.043%
HA LYS+ 99 - QG GLU- 89 1.667% * 0.0429% (0.68 1.0 1.00 0.02 0.02) = 0.043%
HB THR 2 - QG GLU- 89 1.667% * 0.0429% (0.68 1.0 1.00 0.02 0.02) = 0.043%
HB THR 85 - QG GLU- 98 1.667% * 0.0411% (0.65 1.0 1.00 0.02 0.02) = 0.041%
HA ALA 116 - QG GLU- 98 1.667% * 0.0389% (0.62 1.0 1.00 0.02 0.02) = 0.039%
HA LYS+ 99 - QG GLU- 98 1.667% * 0.0357% (0.57 1.0 1.00 0.02 2.47) = 0.036%
HA LYS+ 92 - QG GLU- 98 1.667% * 0.0357% (0.57 1.0 1.00 0.02 0.02) = 0.036%
HB THR 2 - QG GLU- 98 1.667% * 0.0357% (0.57 1.0 1.00 0.02 0.02) = 0.036%
T HA MET 26 - HG3 GLU- 19 1.667% * 0.0283% (0.05 1.0 10.00 0.02 0.02) = 0.028%
HA1 GLY 76 - HG2 GLU- 3 1.667% * 0.0184% (0.29 1.0 1.00 0.02 0.02) = 0.018%
HA THR 2 - QG GLU- 101 1.667% * 0.0183% (0.29 1.0 1.00 0.02 0.02) = 0.018%
HA THR 2 - QG GLU- 89 1.667% * 0.0169% (0.27 1.0 1.00 0.02 0.02) = 0.017%
HA1 GLY 76 - QG GLU- 101 1.667% * 0.0166% (0.26 1.0 1.00 0.02 0.02) = 0.017%
HA1 GLY 76 - QG GLU- 89 1.667% * 0.0153% (0.24 1.0 1.00 0.02 0.02) = 0.015%
HA GLU- 94 - HG2 GLU- 3 1.667% * 0.0149% (0.24 1.0 1.00 0.02 0.02) = 0.015%
HA THR 2 - QG GLU- 98 1.667% * 0.0140% (0.22 1.0 1.00 0.02 0.02) = 0.014%
HA GLU- 94 - QG GLU- 101 1.667% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.013%
HA1 GLY 76 - QG GLU- 98 1.667% * 0.0127% (0.20 1.0 1.00 0.02 0.02) = 0.013%
HA GLU- 94 - QG GLU- 89 1.667% * 0.0123% (0.20 1.0 1.00 0.02 0.02) = 0.012%
HB THR 85 - HG3 GLU- 19 1.667% * 0.0113% (0.18 1.0 1.00 0.02 0.02) = 0.011%
HA ALA 116 - HG3 GLU- 19 1.667% * 0.0107% (0.17 1.0 1.00 0.02 0.02) = 0.011%
HA GLU- 94 - QG GLU- 98 1.667% * 0.0103% (0.16 1.0 1.00 0.02 0.02) = 0.010%
HA LYS+ 92 - HG3 GLU- 19 1.667% * 0.0098% (0.16 1.0 1.00 0.02 0.02) = 0.010%
HB THR 2 - HG3 GLU- 19 1.667% * 0.0098% (0.16 1.0 1.00 0.02 0.02) = 0.010%
HA LYS+ 99 - HG3 GLU- 19 1.667% * 0.0098% (0.16 1.0 1.00 0.02 0.02) = 0.010%
HA THR 85 - HG2 GLU- 3 1.667% * 0.0081% (0.13 1.0 1.00 0.02 0.02) = 0.008%
HA THR 85 - QG GLU- 101 1.667% * 0.0073% (0.12 1.0 1.00 0.02 0.02) = 0.007%
HA THR 85 - QG GLU- 89 1.667% * 0.0067% (0.11 1.0 1.00 0.02 0.02) = 0.007%
HA THR 85 - QG GLU- 98 1.667% * 0.0056% (0.09 1.0 1.00 0.02 0.02) = 0.006%
HA THR 2 - HG3 GLU- 19 1.667% * 0.0039% (0.06 1.0 1.00 0.02 0.02) = 0.004%
HA1 GLY 76 - HG3 GLU- 19 1.667% * 0.0035% (0.06 1.0 1.00 0.02 0.02) = 0.004%
HA GLU- 94 - HG3 GLU- 19 1.667% * 0.0028% (0.05 1.0 1.00 0.02 0.02) = 0.003%
HA THR 85 - HG3 GLU- 19 1.667% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.002%
Peak 867 (1.79, 1.79, 30.54 ppm):
1 diagonal assignment:
* QB GLU- 3 - QB GLU- 3 (0.98) kept
Peak 868 (4.94, 4.94, 56.10 ppm):
1 diagonal assignment:
* HA GLU- 19 - HA GLU- 19 (0.73) kept
Peak 869 (1.81, 4.94, 56.10 ppm):
6 chemical-shift based assignments, quality = 0.597, support = 0.773, residual support = 0.882:
HB2 LEU 35 - HA GLU- 19 16.667% * 40.8589% (0.66 0.89 0.62) = 40.859% kept
HG LEU 35 - HA GLU- 19 16.667% * 34.1607% (0.66 0.74 0.62) = 34.161% kept
HG2 LYS+ 32 - HA GLU- 19 16.667% * 18.5895% (0.32 0.82 2.21) = 18.589% kept
HB3 MET 46 - HA GLU- 19 16.667% * 5.8039% (0.76 0.11 0.12) = 5.804% kept
HB2 LEU 50 - HA GLU- 19 16.667% * 0.3410% (0.24 0.02 0.02) = 0.341%
QB GLU- 3 - HA GLU- 19 16.667% * 0.2460% (0.18 0.02 0.02) = 0.246%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 870 (1.93, 4.94, 56.10 ppm):
7 chemical-shift based assignments, quality = 0.777, support = 4.8, residual support = 89.5:
O T HB3 GLU- 19 - HA GLU- 19 14.286% * 98.0089% (0.79 10.0 10.00 4.90 91.29) = 98.009% kept
HB3 GLN 56 - HA GLU- 19 14.286% * 1.3106% (0.60 1.0 1.00 0.35 2.55) = 1.311% kept
T QB GLU- 94 - HA GLU- 19 14.286% * 0.5168% (0.41 1.0 10.00 0.02 0.02) = 0.517%
HB2 LEU 71 - HA GLU- 19 14.286% * 0.0820% (0.66 1.0 1.00 0.02 0.02) = 0.082%
HB2 LYS+ 66 - HA GLU- 19 14.286% * 0.0404% (0.32 1.0 1.00 0.02 0.02) = 0.040%
HB3 LYS+ 33 - HA GLU- 19 14.286% * 0.0219% (0.18 1.0 1.00 0.02 0.02) = 0.022%
HB2 MET 46 - HA GLU- 19 14.286% * 0.0194% (0.16 1.0 1.00 0.02 0.12) = 0.019%
Peak 871 (2.00, 4.94, 56.10 ppm):
12 chemical-shift based assignments, quality = 0.77, support = 4.66, residual support = 86.2:
O T HB2 GLU- 19 - HA GLU- 19 8.333% * 94.4464% (0.79 10.0 10.00 4.90 91.29) = 94.446% kept
HB ILE 9 - HA GLU- 19 8.333% * 3.8544% (0.71 1.0 1.00 0.91 0.13) = 3.854% kept
HG2 PRO 17 - HA GLU- 19 8.333% * 0.6779% (0.48 1.0 1.00 0.24 0.02) = 0.678%
T HG3 MET 46 - HA GLU- 19 8.333% * 0.6488% (0.54 1.0 10.00 0.02 0.12) = 0.649%
HB3 MET 26 - HA GLU- 19 8.333% * 0.0926% (0.77 1.0 1.00 0.02 0.02) = 0.093%
QG MET 102 - HA GLU- 19 8.333% * 0.0911% (0.76 1.0 1.00 0.02 0.02) = 0.091%
HB3 LYS+ 34 - HA GLU- 19 8.333% * 0.0722% (0.60 1.0 1.00 0.02 0.02) = 0.072%
HG3 GLU- 60 - HA GLU- 19 8.333% * 0.0460% (0.38 1.0 1.00 0.02 0.02) = 0.046%
HB2 LYS+ 33 - HA GLU- 19 8.333% * 0.0187% (0.16 1.0 1.00 0.02 0.02) = 0.019%
QB LYS+ 99 - HA GLU- 19 8.333% * 0.0187% (0.16 1.0 1.00 0.02 0.02) = 0.019%
HB ILE 79 - HA GLU- 19 8.333% * 0.0187% (0.16 1.0 1.00 0.02 0.02) = 0.019%
HB VAL 114 - HA GLU- 19 8.333% * 0.0146% (0.12 1.0 1.00 0.02 0.02) = 0.015%
Peak 872 (2.27, 4.94, 56.10 ppm):
4 chemical-shift based assignments, quality = 0.762, support = 4.61, residual support = 76.1:
O T HG2 GLU- 19 - HA GLU- 19 25.000% * 83.1730% (0.79 10.0 10.00 5.16 91.29) = 83.173% kept
HB3 TYR 22 - HA GLU- 19 25.000% * 8.4563% (0.68 1.0 1.00 2.34 1.66) = 8.456% kept
HB VAL 84 - HA GLU- 19 25.000% * 5.2395% (0.63 1.0 1.00 1.57 0.40) = 5.240% kept
HB2 GLN 49 - HA GLU- 19 25.000% * 3.1312% (0.54 1.0 1.00 1.10 0.21) = 3.131% kept
Peak 873 (2.18, 4.94, 56.10 ppm):
11 chemical-shift based assignments, quality = 0.719, support = 4.18, residual support = 78.2:
O T HG3 GLU- 19 - HA GLU- 19 9.091% * 85.5524% (0.78 10.0 10.00 4.81 91.29) = 85.552% kept
T HB ILE 48 - HA GLU- 19 9.091% * 10.4001% (0.35 1.0 10.00 0.54 0.83) = 10.400% kept
HB2 MET 26 - HA GLU- 19 9.091% * 1.9870% (0.74 1.0 1.00 0.49 0.02) = 1.987% kept
T QG GLU- 101 - HA GLU- 19 9.091% * 0.8612% (0.79 1.0 10.00 0.02 0.02) = 0.861%
T HG2 GLU- 3 - HA GLU- 19 9.091% * 0.7741% (0.71 1.0 10.00 0.02 0.02) = 0.774%
HB2 LEU 68 - HA GLU- 19 9.091% * 0.0856% (0.78 1.0 1.00 0.02 0.02) = 0.086%
QG GLU- 98 - HA GLU- 19 9.091% * 0.0846% (0.77 1.0 1.00 0.02 0.02) = 0.085%
QG GLU- 89 - HA GLU- 19 9.091% * 0.0817% (0.74 1.0 1.00 0.02 0.02) = 0.082%
HG LEU 68 - HA GLU- 19 9.091% * 0.0817% (0.74 1.0 1.00 0.02 0.02) = 0.082%
HB2 GLU- 36 - HA GLU- 19 9.091% * 0.0593% (0.54 1.0 1.00 0.02 0.02) = 0.059%
HG3 GLU- 36 - HA GLU- 19 9.091% * 0.0324% (0.30 1.0 1.00 0.02 0.02) = 0.032%
Peak 874 (1.93, 1.93, 30.54 ppm):
2 diagonal assignments:
* HB3 GLU- 19 - HB3 GLU- 19 (0.95) kept
QB GLU- 94 - QB GLU- 94 (0.06) kept
Peak 875 (2.00, 2.00, 30.54 ppm):
2 diagonal assignments:
* HB2 GLU- 19 - HB2 GLU- 19 (0.95) kept
HG3 MET 46 - HG3 MET 46 (0.34) kept
Peak 876 (2.27, 2.27, 36.04 ppm):
1 diagonal assignment:
* HG2 GLU- 19 - HG2 GLU- 19 (0.98) kept
Peak 877 (2.19, 2.19, 36.04 ppm):
3 diagonal assignments:
* HG3 GLU- 19 - HG3 GLU- 19 (0.98) kept
HG2 GLU- 3 - HG2 GLU- 3 (0.38) kept
QG GLU- 101 - QG GLU- 101 (0.19) kept
Peak 878 (3.94, 3.94, 61.28 ppm):
1 diagonal assignment:
* HA GLU- 36 - HA GLU- 36 (0.73) kept
Peak 879 (1.96, 3.94, 61.28 ppm):
6 chemical-shift based assignments, quality = 0.715, support = 5.22, residual support = 111.7:
O T HB3 GLU- 36 - HA GLU- 36 16.667% * 85.5699% (0.72 10.0 10.00 6.04 130.47) = 85.570% kept
T HG3 PRO 23 - HA GLU- 36 16.667% * 9.5509% (0.72 1.0 10.00 0.22 0.11) = 9.551% kept
HB2 MET 46 - HA GLU- 36 16.667% * 3.3056% (0.69 1.0 1.00 0.80 0.31) = 3.306% kept
HB2 LYS+ 33 - HA GLU- 36 16.667% * 1.5139% (0.61 1.0 1.00 0.42 1.71) = 1.514% kept
HG2 PRO 17 - HA GLU- 36 16.667% * 0.0328% (0.27 1.0 1.00 0.02 0.02) = 0.033%
HB2 LEU 71 - HA GLU- 36 16.667% * 0.0269% (0.23 1.0 1.00 0.02 1.16) = 0.027%
Peak 880 (2.76, 3.94, 61.28 ppm):
4 chemical-shift based assignments, quality = 0.724, support = 6.08, residual support = 130.3:
O T HG2 GLU- 36 - HA GLU- 36 25.000% * 99.8564% (0.73 10.0 10.00 6.09 130.47) = 99.856% kept
HB2 TYR 5 - HA GLU- 36 25.000% * 0.0570% (0.41 1.0 1.00 0.02 0.30) = 0.057%
QB ASN 88 - HA GLU- 36 25.000% * 0.0452% (0.33 1.0 1.00 0.02 0.02) = 0.045%
HB2 ASP- 6 - HA GLU- 36 25.000% * 0.0414% (0.30 1.0 1.00 0.02 0.02) = 0.041%
Peak 881 (2.18, 3.94, 61.28 ppm):
11 chemical-shift based assignments, quality = 0.396, support = 5.52, residual support = 127.3:
O T HB2 GLU- 36 - HA GLU- 36 9.091% * 59.6348% (0.47 10.0 10.00 5.88 130.47) = 59.635% kept
O T HG3 GLU- 36 - HA GLU- 36 9.091% * 37.8983% (0.30 10.0 10.00 5.31 130.47) = 37.898% kept
QG GLU- 101 - HA GLU- 36 9.091% * 0.8591% (0.73 1.0 1.00 0.19 0.02) = 0.859%
HB2 LEU 68 - HA GLU- 36 9.091% * 0.6206% (0.73 1.0 1.00 0.13 0.36) = 0.621%
HG LEU 68 - HA GLU- 36 9.091% * 0.5055% (0.71 1.0 1.00 0.11 0.36) = 0.505%
HG3 GLU- 19 - HA GLU- 36 9.091% * 0.0920% (0.73 1.0 1.00 0.02 0.02) = 0.092%
QG GLU- 89 - HA GLU- 36 9.091% * 0.0890% (0.71 1.0 1.00 0.02 0.98) = 0.089%
QG GLU- 98 - HA GLU- 36 9.091% * 0.0890% (0.71 1.0 1.00 0.02 0.02) = 0.089%
HB2 MET 26 - HA GLU- 36 9.091% * 0.0890% (0.71 1.0 1.00 0.02 0.02) = 0.089%
HG2 GLU- 3 - HA GLU- 36 9.091% * 0.0851% (0.68 1.0 1.00 0.02 0.02) = 0.085%
HB ILE 48 - HA GLU- 36 9.091% * 0.0379% (0.30 1.0 1.00 0.02 0.02) = 0.038%
Peak 882 (2.76, 2.76, 37.66 ppm):
1 diagonal assignment:
* HG2 GLU- 36 - HG2 GLU- 36 (0.98) kept
Peak 883 (2.20, 2.20, 37.66 ppm):
1 diagonal assignment:
* HG3 GLU- 36 - HG3 GLU- 36 (0.98) kept
Peak 884 (2.21, 2.76, 37.66 ppm):
12 chemical-shift based assignments, quality = 0.97, support = 5.07, residual support = 129.5:
O T HG3 GLU- 36 - HG2 GLU- 36 8.333% * 99.2423% (0.98 10.0 10.00 5.11 130.47) = 99.242% kept
HG LEU 68 - HG2 GLU- 36 8.333% * 0.2973% (0.52 1.0 1.00 0.11 0.36) = 0.297%
HG2 PRO 23 - HG2 GLU- 36 8.333% * 0.0796% (0.78 1.0 1.00 0.02 0.11) = 0.080%
HG2 GLU- 3 - HG2 GLU- 36 8.333% * 0.0603% (0.59 1.0 1.00 0.02 0.02) = 0.060%
HG2 GLN 49 - HG2 GLU- 36 8.333% * 0.0563% (0.55 1.0 1.00 0.02 0.02) = 0.056%
QG GLU- 89 - HG2 GLU- 36 8.333% * 0.0523% (0.52 1.0 1.00 0.02 0.98) = 0.052%
HB2 MET 26 - HG2 GLU- 36 8.333% * 0.0523% (0.52 1.0 1.00 0.02 0.02) = 0.052%
HB2 LEU 68 - HG2 GLU- 36 8.333% * 0.0409% (0.40 1.0 1.00 0.02 0.36) = 0.041%
HG3 GLU- 19 - HG2 GLU- 36 8.333% * 0.0409% (0.40 1.0 1.00 0.02 0.02) = 0.041%
QG GLU- 101 - HG2 GLU- 36 8.333% * 0.0307% (0.30 1.0 1.00 0.02 0.02) = 0.031%
QG GLU- 98 - HG2 GLU- 36 8.333% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.025%
QG GLU- 94 - HG2 GLU- 36 8.333% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.022%
Peak 885 (1.96, 2.76, 37.66 ppm):
6 chemical-shift based assignments, quality = 0.972, support = 5.67, residual support = 122.9:
O T HB3 GLU- 36 - HG2 GLU- 36 16.667% * 94.1470% (0.98 10.0 10.00 5.99 130.47) = 94.147% kept
HB2 MET 46 - HG2 GLU- 36 16.667% * 3.2791% (0.88 1.0 1.00 0.77 0.31) = 3.279% kept
HB2 LYS+ 33 - HG2 GLU- 36 16.667% * 1.4572% (0.88 1.0 1.00 0.34 1.71) = 1.457% kept
HG3 PRO 23 - HG2 GLU- 36 16.667% * 1.0508% (0.98 1.0 1.00 0.22 0.11) = 1.051% kept
HG2 PRO 17 - HG2 GLU- 36 16.667% * 0.0423% (0.44 1.0 1.00 0.02 0.02) = 0.042%
HB2 LEU 71 - HG2 GLU- 36 16.667% * 0.0235% (0.24 1.0 1.00 0.02 1.16) = 0.024%
Peak 886 (1.96, 2.20, 37.66 ppm):
6 chemical-shift based assignments, quality = 0.95, support = 3.29, residual support = 76.4:
O HB3 GLU- 36 - HG3 GLU- 36 16.667% * 58.4839% (0.98 10.0 1.00 5.08 130.47) = 58.484% kept
T HB2 MET 46 - HG3 GLU- 36 16.667% * 24.0816% (0.88 1.0 10.00 0.92 0.31) = 24.082% kept
T HG3 PRO 23 - HG3 GLU- 36 16.667% * 17.0822% (0.98 1.0 10.00 0.58 0.11) = 17.082% kept
HB2 LYS+ 33 - HG3 GLU- 36 16.667% * 0.3115% (0.88 1.0 1.00 0.12 1.71) = 0.312%
HG2 PRO 17 - HG3 GLU- 36 16.667% * 0.0263% (0.44 1.0 1.00 0.02 0.02) = 0.026%
HB2 LEU 71 - HG3 GLU- 36 16.667% * 0.0146% (0.24 1.0 1.00 0.02 1.16) = 0.015%
Peak 887 (2.76, 2.20, 37.66 ppm):
4 chemical-shift based assignments, quality = 0.966, support = 5.01, residual support = 127.9:
O T HG2 GLU- 36 - HG3 GLU- 36 25.000% * 98.0430% (0.98 10.0 10.00 5.11 130.47) = 98.043% kept
HB2 TYR 5 - HG3 GLU- 36 25.000% * 1.2478% (0.48 1.0 1.00 0.52 0.30) = 1.248% kept
HB2 ASP- 6 - HG3 GLU- 36 25.000% * 0.6577% (0.48 1.0 1.00 0.28 0.02) = 0.658%
QB ASN 88 - HG3 GLU- 36 25.000% * 0.0516% (0.52 1.0 1.00 0.02 0.02) = 0.052%
Peak 888 (3.94, 2.20, 37.66 ppm):
6 chemical-shift based assignments, quality = 0.9, support = 4.92, residual support = 120.0:
O T HA GLU- 36 - HG3 GLU- 36 16.667% * 91.9426% (0.95 10.0 10.00 5.31 130.47) = 91.943% kept
T HD3 PRO 23 - HG3 GLU- 36 16.667% * 7.8122% (0.40 1.0 10.00 0.40 0.11) = 7.812% kept
QA GLY 87 - HG3 GLU- 36 16.667% * 0.0901% (0.93 1.0 1.00 0.02 0.02) = 0.090%
QA GLY 86 - HG3 GLU- 36 16.667% * 0.0692% (0.71 1.0 1.00 0.02 0.02) = 0.069%
HA LEU 28 - HG3 GLU- 36 16.667% * 0.0501% (0.52 1.0 1.00 0.02 0.73) = 0.050%
HA2 GLY 76 - HG3 GLU- 36 16.667% * 0.0358% (0.37 1.0 1.00 0.02 0.02) = 0.036%
Peak 889 (3.94, 2.76, 37.66 ppm):
6 chemical-shift based assignments, quality = 0.967, support = 6.03, residual support = 129.1:
O T HA GLU- 36 - HG2 GLU- 36 16.667% * 98.9324% (0.98 10.0 10.00 6.09 130.47) = 98.932% kept
HA2 GLY 76 - HG2 GLU- 36 16.667% * 0.8144% (0.27 1.0 1.00 0.59 0.02) = 0.814%
QA GLY 87 - HG2 GLU- 36 16.667% * 0.0983% (0.97 1.0 1.00 0.02 0.02) = 0.098%
HA LEU 28 - HG2 GLU- 36 16.667% * 0.0641% (0.63 1.0 1.00 0.02 0.73) = 0.064%
QA GLY 86 - HG2 GLU- 36 16.667% * 0.0601% (0.59 1.0 1.00 0.02 0.02) = 0.060%
HD3 PRO 23 - HG2 GLU- 36 16.667% * 0.0306% (0.30 1.0 1.00 0.02 0.11) = 0.031%
Peak 890 (2.17, 2.17, 30.22 ppm):
1 diagonal assignment:
* HB2 GLU- 36 - HB2 GLU- 36 (0.91) kept
Peak 891 (1.97, 1.97, 30.22 ppm):
1 diagonal assignment:
* HB3 GLU- 36 - HB3 GLU- 36 (0.91) kept
Peak 892 (2.76, 2.17, 30.22 ppm):
4 chemical-shift based assignments, quality = 0.883, support = 5.77, residual support = 129.8:
O HG2 GLU- 36 - HB2 GLU- 36 25.000% * 99.4670% (0.89 10.0 5.80 130.47) = 99.467% kept
QB ASN 88 - HB2 GLU- 36 25.000% * 0.4333% (0.59 1.0 0.13 0.02) = 0.433%
HB2 ASP- 6 - HB2 GLU- 36 25.000% * 0.0615% (0.55 1.0 0.02 0.02) = 0.062%
HB2 TYR 5 - HB2 GLU- 36 25.000% * 0.0381% (0.34 1.0 0.02 0.30) = 0.038%
Peak 893 (2.76, 1.97, 30.22 ppm):
4 chemical-shift based assignments, quality = 0.884, support = 5.97, residual support = 129.9:
O T HG2 GLU- 36 - HB3 GLU- 36 25.000% * 99.5815% (0.89 10.0 10.00 5.99 130.47) = 99.582% kept
QB ASN 88 - HB3 GLU- 36 25.000% * 0.3187% (0.59 1.0 1.00 0.10 0.02) = 0.319%
HB2 ASP- 6 - HB3 GLU- 36 25.000% * 0.0616% (0.55 1.0 1.00 0.02 0.02) = 0.062%
HB2 TYR 5 - HB3 GLU- 36 25.000% * 0.0381% (0.34 1.0 1.00 0.02 0.30) = 0.038%
Peak 894 (3.94, 1.97, 30.22 ppm):
6 chemical-shift based assignments, quality = 0.88, support = 5.82, residual support = 125.7:
O T HA GLU- 36 - HB3 GLU- 36 16.667% * 96.3054% (0.90 10.0 10.00 6.04 130.47) = 96.305% kept
T HD3 PRO 23 - HB3 GLU- 36 16.667% * 3.4511% (0.28 1.0 10.00 0.23 0.11) = 3.451% kept
QA GLY 87 - HB3 GLU- 36 16.667% * 0.0957% (0.90 1.0 1.00 0.02 0.02) = 0.096%
HA LEU 28 - HB3 GLU- 36 16.667% * 0.0624% (0.59 1.0 1.00 0.02 0.73) = 0.062%
QA GLY 86 - HB3 GLU- 36 16.667% * 0.0585% (0.55 1.0 1.00 0.02 0.02) = 0.059%
HA2 GLY 76 - HB3 GLU- 36 16.667% * 0.0268% (0.25 1.0 1.00 0.02 0.02) = 0.027%
Peak 895 (3.94, 2.17, 30.22 ppm):
6 chemical-shift based assignments, quality = 0.901, support = 5.86, residual support = 130.1:
O T HA GLU- 36 - HB2 GLU- 36 16.667% * 99.7170% (0.90 10.0 10.00 5.88 130.47) = 99.717% kept
QA GLY 87 - HB2 GLU- 36 16.667% * 0.0991% (0.90 1.0 1.00 0.02 0.02) = 0.099%
HA LEU 28 - HB2 GLU- 36 16.667% * 0.0647% (0.59 1.0 1.00 0.02 0.73) = 0.065%
QA GLY 86 - HB2 GLU- 36 16.667% * 0.0606% (0.55 1.0 1.00 0.02 0.02) = 0.061%
HD3 PRO 23 - HB2 GLU- 36 16.667% * 0.0308% (0.28 1.0 1.00 0.02 0.11) = 0.031%
HA2 GLY 76 - HB2 GLU- 36 16.667% * 0.0278% (0.25 1.0 1.00 0.02 0.02) = 0.028%
Peak 896 (1.97, 2.17, 30.22 ppm):
7 chemical-shift based assignments, quality = 0.889, support = 5.44, residual support = 123.8:
O T HB3 GLU- 36 - HB2 GLU- 36 14.286% * 94.8635% (0.90 10.0 10.00 5.72 130.47) = 94.864% kept
HB2 MET 46 - HB2 GLU- 36 14.286% * 2.8683% (0.76 1.0 1.00 0.72 0.31) = 2.868% kept
HG3 PRO 23 - HB2 GLU- 36 14.286% * 1.0588% (0.90 1.0 1.00 0.22 0.11) = 1.059% kept
HB2 LYS+ 33 - HB2 GLU- 36 14.286% * 0.9938% (0.86 1.0 1.00 0.22 1.71) = 0.994%
T HB3 MET 26 - HB2 GLU- 36 14.286% * 0.1467% (0.14 1.0 10.00 0.02 0.02) = 0.147%
HG2 PRO 17 - HB2 GLU- 36 14.286% * 0.0500% (0.48 1.0 1.00 0.02 0.02) = 0.050%
HB2 LEU 71 - HB2 GLU- 36 14.286% * 0.0188% (0.18 1.0 1.00 0.02 1.16) = 0.019%
Peak 897 (2.17, 1.97, 30.22 ppm):
10 chemical-shift based assignments, quality = 0.863, support = 5.44, residual support = 124.2:
O T HB2 GLU- 36 - HB3 GLU- 36 10.000% * 95.1601% (0.89 10.0 10.00 5.72 130.47) = 95.160% kept
T HG LEU 68 - HB3 GLU- 36 10.000% * 3.3457% (0.55 1.0 10.00 0.11 0.36) = 3.346% kept
T HB2 MET 26 - HB3 GLU- 36 10.000% * 0.5888% (0.55 1.0 10.00 0.02 0.02) = 0.589%
HB2 LEU 68 - HB3 GLU- 36 10.000% * 0.4756% (0.66 1.0 1.00 0.13 0.36) = 0.476%
QG GLU- 98 - HB3 GLU- 36 10.000% * 0.0871% (0.81 1.0 1.00 0.02 0.02) = 0.087%
QG GLU- 101 - HB3 GLU- 36 10.000% * 0.0811% (0.76 1.0 1.00 0.02 0.02) = 0.081%
HB ILE 48 - HB3 GLU- 36 10.000% * 0.0811% (0.76 1.0 1.00 0.02 0.02) = 0.081%
HG3 GLU- 19 - HB3 GLU- 36 10.000% * 0.0705% (0.66 1.0 1.00 0.02 0.02) = 0.070%
QG GLU- 89 - HB3 GLU- 36 10.000% * 0.0589% (0.55 1.0 1.00 0.02 0.98) = 0.059%
HG2 GLU- 3 - HB3 GLU- 36 10.000% * 0.0511% (0.48 1.0 1.00 0.02 0.02) = 0.051%
Peak 898 (4.89, 4.89, 55.13 ppm):
1 diagonal assignment:
* HA GLU- 60 - HA GLU- 60 (0.94) kept
Peak 899 (2.34, 4.89, 55.13 ppm):
1 chemical-shift based assignment, quality = 0.874, support = 4.0, residual support = 65.4:
O T HG2 GLU- 60 - HA GLU- 60 100.000% *100.0000% (0.87 10.0 10.00 4.00 65.36) = 100.000% kept
Peak 900 (2.01, 4.89, 55.13 ppm):
14 chemical-shift based assignments, quality = 0.923, support = 3.7, residual support = 64.3:
O T HG3 GLU- 60 - HA GLU- 60 7.143% * 98.3848% (0.94 10.0 10.00 3.76 65.36) = 98.385% kept
HB ILE 79 - HA GLU- 60 7.143% * 0.8602% (0.72 1.0 1.00 0.23 0.02) = 0.860%
HG3 MET 46 - HA GLU- 60 7.143% * 0.0973% (0.93 1.0 1.00 0.02 0.02) = 0.097%
HB3 LYS+ 34 - HA GLU- 60 7.143% * 0.0939% (0.90 1.0 1.00 0.02 0.02) = 0.094%
HB ILE 9 - HA GLU- 60 7.143% * 0.0829% (0.79 1.0 1.00 0.02 0.82) = 0.083%
QB LYS+ 99 - HA GLU- 60 7.143% * 0.0759% (0.72 1.0 1.00 0.02 0.02) = 0.076%
QG MET 102 - HA GLU- 60 7.143% * 0.0721% (0.69 1.0 1.00 0.02 0.02) = 0.072%
HB VAL 114 - HA GLU- 60 7.143% * 0.0682% (0.65 1.0 1.00 0.02 0.02) = 0.068%
QB MET 18 - HA GLU- 60 7.143% * 0.0602% (0.57 1.0 1.00 0.02 0.02) = 0.060%
HB2 GLU- 19 - HA GLU- 60 7.143% * 0.0562% (0.54 1.0 1.00 0.02 0.02) = 0.056%
HB3 MET 26 - HA GLU- 60 7.143% * 0.0445% (0.42 1.0 1.00 0.02 0.02) = 0.045%
HB VAL 97 - HA GLU- 60 7.143% * 0.0445% (0.42 1.0 1.00 0.02 0.02) = 0.045%
QG MET 96 - HA GLU- 60 7.143% * 0.0373% (0.36 1.0 1.00 0.02 0.02) = 0.037%
HG3 GLN 49 - HA GLU- 60 7.143% * 0.0221% (0.21 1.0 1.00 0.02 1.12) = 0.022%
Peak 901 (1.87, 4.89, 55.13 ppm):
11 chemical-shift based assignments, quality = 0.935, support = 3.89, residual support = 63.3:
O T QB GLU- 60 - HA GLU- 60 9.091% * 96.7167% (0.95 10.0 10.00 4.01 65.36) = 96.717% kept
HB2 LYS+ 58 - HA GLU- 60 9.091% * 2.3578% (0.85 1.0 1.00 0.54 3.58) = 2.358% kept
T QB GLU- 101 - HA GLU- 60 9.091% * 0.4336% (0.42 1.0 10.00 0.02 0.02) = 0.434%
HB2 LYS+ 69 - HA GLU- 60 9.091% * 0.0965% (0.94 1.0 1.00 0.02 0.02) = 0.097%
QB GLU- 98 - HA GLU- 60 9.091% * 0.0808% (0.79 1.0 1.00 0.02 0.02) = 0.081%
HB VAL 39 - HA GLU- 60 9.091% * 0.0664% (0.65 1.0 1.00 0.02 0.02) = 0.066%
QB GLU- 89 - HA GLU- 60 9.091% * 0.0587% (0.57 1.0 1.00 0.02 0.02) = 0.059%
HG3 PRO 17 - HA GLU- 60 9.091% * 0.0548% (0.54 1.0 1.00 0.02 0.02) = 0.055%
QB LYS+ 32 - HA GLU- 60 9.091% * 0.0509% (0.50 1.0 1.00 0.02 0.02) = 0.051%
HB VAL 82 - HA GLU- 60 9.091% * 0.0509% (0.50 1.0 1.00 0.02 0.02) = 0.051%
HG3 GLU- 3 - HA GLU- 60 9.091% * 0.0330% (0.32 1.0 1.00 0.02 0.02) = 0.033%
Peak 902 (2.34, 2.34, 37.01 ppm):
1 diagonal assignment:
* HG2 GLU- 60 - HG2 GLU- 60 (0.57) kept
Peak 903 (2.02, 2.02, 37.01 ppm):
1 diagonal assignment:
* HG3 GLU- 60 - HG3 GLU- 60 (0.46) kept
Peak 904 (2.34, 2.02, 37.01 ppm):
1 chemical-shift based assignment, quality = 0.513, support = 3.94, residual support = 65.4:
O T HG2 GLU- 60 - HG3 GLU- 60 100.000% *100.0000% (0.51 10.0 10.00 3.94 65.36) = 100.000% kept
Peak 905 (2.02, 2.34, 37.01 ppm):
14 chemical-shift based assignments, quality = 0.549, support = 3.75, residual support = 61.2:
O T HG3 GLU- 60 - HG2 GLU- 60 7.143% * 93.5568% (0.57 10.0 10.00 3.94 65.36) = 93.557% kept
HB ILE 9 - HG2 GLU- 60 7.143% * 3.7430% (0.39 1.0 1.00 1.15 0.82) = 3.743% kept
HG3 GLN 49 - HG2 GLU- 60 7.143% * 1.9881% (0.20 1.0 1.00 1.23 1.12) = 1.988% kept
HG3 MET 46 - HG2 GLU- 60 7.143% * 0.0847% (0.51 1.0 1.00 0.02 0.02) = 0.085%
HB ILE 79 - HG2 GLU- 60 7.143% * 0.0847% (0.51 1.0 1.00 0.02 0.02) = 0.085%
QB LYS+ 99 - HG2 GLU- 60 7.143% * 0.0847% (0.51 1.0 1.00 0.02 0.02) = 0.085%
HB3 LYS+ 34 - HG2 GLU- 60 7.143% * 0.0788% (0.48 1.0 1.00 0.02 0.02) = 0.079%
HB VAL 114 - HG2 GLU- 60 7.143% * 0.0788% (0.48 1.0 1.00 0.02 0.02) = 0.079%
QB MET 18 - HG2 GLU- 60 7.143% * 0.0721% (0.44 1.0 1.00 0.02 0.02) = 0.072%
HB VAL 97 - HG2 GLU- 60 7.143% * 0.0573% (0.35 1.0 1.00 0.02 0.02) = 0.057%
QG MET 102 - HG2 GLU- 60 7.143% * 0.0534% (0.32 1.0 1.00 0.02 0.02) = 0.053%
QG MET 96 - HG2 GLU- 60 7.143% * 0.0497% (0.30 1.0 1.00 0.02 0.02) = 0.050%
HB2 GLU- 19 - HG2 GLU- 60 7.143% * 0.0388% (0.24 1.0 1.00 0.02 0.02) = 0.039%
HB3 MET 26 - HG2 GLU- 60 7.143% * 0.0291% (0.18 1.0 1.00 0.02 0.02) = 0.029%
Peak 906 (1.86, 2.34, 37.01 ppm):
12 chemical-shift based assignments, quality = 0.545, support = 3.95, residual support = 61.1:
O T QB GLU- 60 - HG2 GLU- 60 8.333% * 93.2953% (0.55 10.0 10.00 4.18 65.36) = 93.295% kept
HB2 LYS+ 58 - HG2 GLU- 60 8.333% * 3.8573% (0.56 1.0 1.00 0.81 3.58) = 3.857% kept
HB VAL 82 - HG2 GLU- 60 8.333% * 2.1219% (0.39 1.0 1.00 0.64 0.02) = 2.122% kept
T QB GLU- 101 - HG2 GLU- 60 8.333% * 0.2984% (0.18 1.0 10.00 0.02 0.02) = 0.298%
HB2 LYS+ 69 - HG2 GLU- 60 8.333% * 0.0914% (0.54 1.0 1.00 0.02 0.02) = 0.091%
HG3 PRO 17 - HG2 GLU- 60 8.333% * 0.0702% (0.42 1.0 1.00 0.02 0.02) = 0.070%
QB LYS+ 32 - HG2 GLU- 60 8.333% * 0.0664% (0.39 1.0 1.00 0.02 0.02) = 0.066%
QB GLU- 98 - HG2 GLU- 60 8.333% * 0.0664% (0.39 1.0 1.00 0.02 0.02) = 0.066%
HB VAL 39 - HG2 GLU- 60 8.333% * 0.0509% (0.30 1.0 1.00 0.02 0.02) = 0.051%
QB GLU- 89 - HG2 GLU- 60 8.333% * 0.0433% (0.26 1.0 1.00 0.02 0.02) = 0.043%
HG3 GLU- 3 - HG2 GLU- 60 8.333% * 0.0215% (0.13 1.0 1.00 0.02 0.02) = 0.022%
HB2 LEU 50 - HG2 GLU- 60 8.333% * 0.0169% (0.10 1.0 1.00 0.02 2.68) = 0.017%
Peak 907 (1.87, 2.02, 37.01 ppm):
11 chemical-shift based assignments, quality = 0.504, support = 3.62, residual support = 60.3:
O QB GLU- 60 - HG3 GLU- 60 9.091% * 92.0123% (0.51 10.0 3.84 65.36) = 92.012% kept
HB2 LYS+ 58 - HG3 GLU- 60 9.091% * 5.4314% (0.46 1.0 1.32 3.58) = 5.431% kept
HB VAL 82 - HG3 GLU- 60 9.091% * 2.0955% (0.27 1.0 0.87 0.02) = 2.095% kept
HB2 LYS+ 69 - HG3 GLU- 60 9.091% * 0.0918% (0.51 1.0 0.02 0.02) = 0.092%
QB GLU- 98 - HG3 GLU- 60 9.091% * 0.0769% (0.43 1.0 0.02 0.02) = 0.077%
HB VAL 39 - HG3 GLU- 60 9.091% * 0.0632% (0.35 1.0 0.02 0.02) = 0.063%
QB GLU- 89 - HG3 GLU- 60 9.091% * 0.0558% (0.31 1.0 0.02 0.02) = 0.056%
HG3 PRO 17 - HG3 GLU- 60 9.091% * 0.0521% (0.29 1.0 0.02 0.02) = 0.052%
QB LYS+ 32 - HG3 GLU- 60 9.091% * 0.0484% (0.27 1.0 0.02 0.02) = 0.048%
QB GLU- 101 - HG3 GLU- 60 9.091% * 0.0413% (0.23 1.0 0.02 0.02) = 0.041%
HG3 GLU- 3 - HG3 GLU- 60 9.091% * 0.0314% (0.18 1.0 0.02 0.02) = 0.031%
Peak 908 (4.90, 2.02, 37.01 ppm):
1 chemical-shift based assignment, quality = 0.504, support = 3.76, residual support = 65.4:
O T HA GLU- 60 - HG3 GLU- 60 100.000% *100.0000% (0.50 10.0 10.00 3.76 65.36) = 100.000% kept
Peak 909 (4.90, 2.34, 37.01 ppm):
1 chemical-shift based assignment, quality = 0.561, support = 4.0, residual support = 65.4:
O T HA GLU- 60 - HG2 GLU- 60 100.000% *100.0000% (0.56 10.0 10.00 4.00 65.36) = 100.000% kept
Peak 910 (1.87, 1.87, 30.87 ppm):
2 diagonal assignments:
* QB GLU- 60 - QB GLU- 60 (0.96) kept
QB GLU- 101 - QB GLU- 101 (0.10) kept
Peak 911 (2.34, 1.87, 30.87 ppm):
2 chemical-shift based assignments, quality = 0.915, support = 4.17, residual support = 65.2:
O T HG2 GLU- 60 - QB GLU- 60 50.000% * 99.7175% (0.92 10.0 10.00 4.18 65.36) = 99.717% kept
T HG2 GLU- 60 - QB GLU- 101 50.000% * 0.2825% (0.26 1.0 10.00 0.02 0.02) = 0.283%
Peak 912 (4.84, 4.84, 59.99 ppm):
1 diagonal assignment:
* HA THR 10 - HA THR 10 (0.77) kept
Peak 913 (1.01, 4.84, 59.99 ppm):
6 chemical-shift based assignments, quality = 0.781, support = 3.91, residual support = 41.2:
O T QG2 THR 10 - HA THR 10 16.667% * 99.4341% (0.79 10.0 10.00 3.93 41.45) = 99.434% kept
T QG2 THR 41 - HA THR 10 16.667% * 0.1969% (0.16 1.0 10.00 0.02 5.24) = 0.197%
QG2 THR 106 - HA THR 10 16.667% * 0.0995% (0.79 1.0 1.00 0.02 0.02) = 0.099%
QG1 VAL 38 - HA THR 10 16.667% * 0.0941% (0.74 1.0 1.00 0.02 3.95) = 0.094%
QG2 THR 62 - HA THR 10 16.667% * 0.0892% (0.70 1.0 1.00 0.02 0.95) = 0.089%
QG1 VAL 43 - HA THR 10 16.667% * 0.0863% (0.68 1.0 1.00 0.02 1.48) = 0.086%
Peak 914 (4.55, 4.84, 59.99 ppm):
7 chemical-shift based assignments, quality = 0.765, support = 2.92, residual support = 40.3:
O T HB THR 10 - HA THR 10 14.286% * 96.5335% (0.78 10.0 10.00 2.98 41.45) = 96.534% kept
HA SER 45 - HA THR 10 14.286% * 3.2305% (0.41 1.0 1.00 1.26 10.12) = 3.230% kept
HA TYR 100 - HA THR 10 14.286% * 0.0921% (0.74 1.0 1.00 0.02 0.02) = 0.092%
HA PHE 91 - HA THR 10 14.286% * 0.0551% (0.44 1.0 1.00 0.02 1.07) = 0.055%
HA LYS+ 20 - HA THR 10 14.286% * 0.0474% (0.38 1.0 1.00 0.02 1.14) = 0.047%
HA PRO 23 - HA THR 10 14.286% * 0.0243% (0.20 1.0 1.00 0.02 0.89) = 0.024%
HA THR 41 - HA THR 10 14.286% * 0.0171% (0.14 1.0 1.00 0.02 5.24) = 0.017%
Peak 915 (4.55, 4.55, 29.90 ppm):
1 diagonal assignment:
* HB THR 10 - HB THR 10 (1.00) kept
Peak 916 (1.01, 4.55, 29.90 ppm):
6 chemical-shift based assignments, quality = 0.994, support = 3.91, residual support = 41.2:
O T QG2 THR 10 - HB THR 10 16.667% * 99.4341% (1.00 10.0 10.00 3.93 41.45) = 99.434% kept
T QG2 THR 41 - HB THR 10 16.667% * 0.1969% (0.20 1.0 10.00 0.02 5.24) = 0.197%
QG2 THR 106 - HB THR 10 16.667% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.099%
QG1 VAL 38 - HB THR 10 16.667% * 0.0941% (0.95 1.0 1.00 0.02 3.95) = 0.094%
QG2 THR 62 - HB THR 10 16.667% * 0.0892% (0.90 1.0 1.00 0.02 0.95) = 0.089%
QG1 VAL 43 - HB THR 10 16.667% * 0.0863% (0.87 1.0 1.00 0.02 1.48) = 0.086%
Peak 917 (4.50, 4.50, 30.87 ppm):
1 diagonal assignment:
* HB THR 11 - HB THR 11 (0.53) kept
Peak 918 (5.12, 4.50, 30.87 ppm):
3 chemical-shift based assignments, quality = 0.724, support = 3.52, residual support = 29.7:
O T HA THR 11 - HB THR 11 33.333% * 97.6054% (0.73 10.0 10.00 3.59 30.41) = 97.605% kept
HA MET 46 - HB THR 11 33.333% * 2.3508% (0.63 1.0 1.00 0.56 0.02) = 2.351% kept
HA PHE 51 - HB THR 11 33.333% * 0.0438% (0.33 1.0 1.00 0.02 0.71) = 0.044%
Peak 919 (1.10, 4.50, 30.87 ppm):
9 chemical-shift based assignments, quality = 0.703, support = 3.38, residual support = 27.9:
O T QG2 THR 11 - HB THR 11 11.111% * 74.0910% (0.72 10.0 10.00 3.53 30.41) = 74.091% kept
QG2 THR 10 - HB THR 11 11.111% * 15.9831% (0.67 1.0 1.00 4.64 33.34) = 15.983% kept
T HG3 LYS+ 20 - HB THR 11 11.111% * 9.1973% (0.69 1.0 10.00 0.26 0.02) = 9.197% kept
T HB3 LYS+ 20 - HB THR 11 11.111% * 0.2806% (0.27 1.0 10.00 0.02 0.02) = 0.281%
T QG2 THR 2 - HB THR 11 11.111% * 0.1864% (0.18 1.0 10.00 0.02 0.02) = 0.186%
T QG2 THR 14 - HB THR 11 11.111% * 0.1664% (0.16 1.0 10.00 0.02 9.88) = 0.166%
HG3 LYS+ 32 - HB THR 11 11.111% * 0.0721% (0.70 1.0 1.00 0.02 0.02) = 0.072%
HG3 ARG+ 78 - HB THR 11 11.111% * 0.0115% (0.11 1.0 1.00 0.02 0.31) = 0.012%
HB3 LEU 68 - HB THR 11 11.111% * 0.0115% (0.11 1.0 1.00 0.02 1.73) = 0.012%
Peak 920 (5.12, 5.12, 59.66 ppm):
1 diagonal assignment:
* HA THR 11 - HA THR 11 (0.92) kept
Peak 921 (4.50, 5.12, 59.66 ppm):
9 chemical-shift based assignments, quality = 0.586, support = 3.15, residual support = 24.5:
O T HB THR 11 - HA THR 11 11.111% * 74.8838% (0.52 10.0 10.00 3.59 30.41) = 74.884% kept
HA THR 14 - HA THR 11 11.111% * 11.2183% (0.89 1.0 1.00 1.76 9.88) = 11.218% kept
HA ALA 13 - HA THR 11 11.111% * 10.7903% (0.64 1.0 1.00 2.38 5.43) = 10.790% kept
HA ASP- 90 - HA THR 11 11.111% * 2.7089% (0.92 1.0 1.00 0.41 0.02) = 2.709% kept
HA THR 62 - HA THR 11 11.111% * 0.1251% (0.87 1.0 1.00 0.02 0.02) = 0.125%
HA MET 96 - HA THR 11 11.111% * 0.1105% (0.77 1.0 1.00 0.02 0.02) = 0.110%
HA ASP- 93 - HA THR 11 11.111% * 0.0960% (0.67 1.0 1.00 0.02 0.02) = 0.096%
HA ASP- 44 - HA THR 11 11.111% * 0.0408% (0.29 1.0 1.00 0.02 0.02) = 0.041%
HA THR 41 - HA THR 11 11.111% * 0.0262% (0.18 1.0 1.00 0.02 0.39) = 0.026%
Peak 922 (1.10, 5.12, 59.66 ppm):
9 chemical-shift based assignments, quality = 0.902, support = 3.78, residual support = 30.6:
O T QG2 THR 11 - HA THR 11 11.111% * 78.6988% (0.92 10.0 10.00 3.42 30.41) = 78.699% kept
QG2 THR 10 - HA THR 11 11.111% * 19.9029% (0.85 1.0 1.00 5.44 33.34) = 19.903% kept
HG3 LYS+ 20 - HA THR 11 11.111% * 1.2298% (0.87 1.0 1.00 0.33 0.02) = 1.230% kept
HG3 LYS+ 32 - HA THR 11 11.111% * 0.0766% (0.89 1.0 1.00 0.02 0.02) = 0.077%
HB3 LYS+ 20 - HA THR 11 11.111% * 0.0298% (0.35 1.0 1.00 0.02 0.02) = 0.030%
QG2 THR 2 - HA THR 11 11.111% * 0.0198% (0.23 1.0 1.00 0.02 0.02) = 0.020%
QG2 THR 14 - HA THR 11 11.111% * 0.0177% (0.21 1.0 1.00 0.02 9.88) = 0.018%
HG3 ARG+ 78 - HA THR 11 11.111% * 0.0123% (0.14 1.0 1.00 0.02 0.31) = 0.012%
HB3 LEU 68 - HA THR 11 11.111% * 0.0123% (0.14 1.0 1.00 0.02 1.73) = 0.012%
Peak 923 (1.10, 1.10, 62.58 ppm):
1 diagonal assignment:
* QG2 THR 11 - QG2 THR 11 (1.00) kept
Peak 924 (5.12, 1.10, 62.58 ppm):
3 chemical-shift based assignments, quality = 0.996, support = 3.34, residual support = 29.6:
O T HA THR 11 - QG2 THR 11 33.333% * 97.3615% (1.00 10.0 10.00 3.42 30.41) = 97.361% kept
HA MET 46 - QG2 THR 11 33.333% * 2.5949% (0.87 1.0 1.00 0.61 0.02) = 2.595% kept
HA PHE 51 - QG2 THR 11 33.333% * 0.0437% (0.45 1.0 1.00 0.02 0.71) = 0.044%
Peak 925 (1.02, 1.02, 22.78 ppm):
1 diagonal assignment:
* QG2 THR 10 - QG2 THR 10 (0.19) kept
Peak 926 (4.50, 4.50, 60.31 ppm):
2 diagonal assignments:
* HA THR 14 - HA THR 14 (0.83) kept
HA THR 41 - HA THR 41 (0.02) kept
Peak 927 (4.16, 4.50, 60.31 ppm):
18 chemical-shift based assignments, quality = 0.791, support = 3.05, residual support = 29.6:
O T HB THR 14 - HA THR 14 5.556% * 98.3233% (0.80 10.0 10.00 3.10 30.08) = 98.323% kept
HA GLU- 89 - HA THR 14 5.556% * 1.0211% (0.76 1.0 1.00 0.22 0.02) = 1.021% kept
T HB THR 14 - HA THR 41 5.556% * 0.1087% (0.09 1.0 10.00 0.02 0.17) = 0.109%
HA VAL 84 - HA THR 14 5.556% * 0.1039% (0.84 1.0 1.00 0.02 0.02) = 0.104%
HA GLU- 98 - HA THR 14 5.556% * 0.1030% (0.84 1.0 1.00 0.02 0.02) = 0.103%
HA LYS+ 118 - HA THR 14 5.556% * 0.1003% (0.81 1.0 1.00 0.02 0.02) = 0.100%
HA LEU 37 - HA THR 14 5.556% * 0.0932% (0.76 1.0 1.00 0.02 0.34) = 0.093%
HA ARG+ 115 - HA THR 14 5.556% * 0.0390% (0.32 1.0 1.00 0.02 0.02) = 0.039%
HA1 GLY 72 - HA THR 14 5.556% * 0.0231% (0.19 1.0 1.00 0.02 0.02) = 0.023%
HA THR 85 - HA THR 14 5.556% * 0.0206% (0.17 1.0 1.00 0.02 0.02) = 0.021%
HA VAL 84 - HA THR 41 5.556% * 0.0115% (0.09 1.0 1.00 0.02 6.21) = 0.011%
HA GLU- 98 - HA THR 41 5.556% * 0.0114% (0.09 1.0 1.00 0.02 0.02) = 0.011%
HA LYS+ 118 - HA THR 41 5.556% * 0.0111% (0.09 1.0 1.00 0.02 0.02) = 0.011%
HA LEU 37 - HA THR 41 5.556% * 0.0103% (0.08 1.0 1.00 0.02 13.41) = 0.010%
HA GLU- 89 - HA THR 41 5.556% * 0.0103% (0.08 1.0 1.00 0.02 0.02) = 0.010%
HA ARG+ 115 - HA THR 41 5.556% * 0.0043% (0.03 1.0 1.00 0.02 0.02) = 0.004%
HA1 GLY 72 - HA THR 41 5.556% * 0.0026% (0.02 1.0 1.00 0.02 0.23) = 0.003%
HA THR 85 - HA THR 41 5.556% * 0.0023% (0.02 1.0 1.00 0.02 0.73) = 0.002%
Peak 928 (1.12, 4.50, 60.31 ppm):
18 chemical-shift based assignments, quality = 0.684, support = 2.25, residual support = 20.2:
O T QG2 THR 14 - HA THR 14 5.556% * 59.3565% (0.80 10.0 10.00 3.01 30.08) = 59.356% kept
T QG2 THR 11 - HA THR 14 5.556% * 23.1611% (0.38 1.0 10.00 1.65 9.88) = 23.161% kept
T QG2 THR 2 - HA THR 14 5.556% * 12.2432% (0.81 1.0 10.00 0.40 0.12) = 12.243% kept
QG2 THR 10 - HA THR 14 5.556% * 3.1873% (0.74 1.0 1.00 1.15 2.77) = 3.187% kept
QG2 THR 10 - HA THR 41 5.556% * 0.6586% (0.08 1.0 1.00 2.16 5.24) = 0.659%
T HB3 LYS+ 20 - HA THR 14 5.556% * 0.6275% (0.84 1.0 10.00 0.02 0.02) = 0.627%
T HG3 LYS+ 20 - HA THR 14 5.556% * 0.3552% (0.48 1.0 10.00 0.02 0.02) = 0.355%
T HB3 LYS+ 20 - HA THR 41 5.556% * 0.0694% (0.09 1.0 10.00 0.02 0.02) = 0.069%
T QG2 THR 2 - HA THR 41 5.556% * 0.0670% (0.09 1.0 10.00 0.02 0.02) = 0.067%
T QG2 THR 14 - HA THR 41 5.556% * 0.0656% (0.09 1.0 10.00 0.02 0.17) = 0.066%
HB3 LEU 68 - HA THR 14 5.556% * 0.0544% (0.73 1.0 1.00 0.02 0.02) = 0.054%
HG3 ARG+ 78 - HA THR 14 5.556% * 0.0544% (0.73 1.0 1.00 0.02 0.02) = 0.054%
T HG3 LYS+ 20 - HA THR 41 5.556% * 0.0393% (0.05 1.0 10.00 0.02 0.02) = 0.039%
T QG2 THR 11 - HA THR 41 5.556% * 0.0311% (0.04 1.0 10.00 0.02 0.39) = 0.031%
HG3 LYS+ 32 - HA THR 14 5.556% * 0.0156% (0.21 1.0 1.00 0.02 0.02) = 0.016%
HG3 ARG+ 78 - HA THR 41 5.556% * 0.0060% (0.08 1.0 1.00 0.02 0.02) = 0.006%
HB3 LEU 68 - HA THR 41 5.556% * 0.0060% (0.08 1.0 1.00 0.02 0.02) = 0.006%
HG3 LYS+ 32 - HA THR 41 5.556% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002%
Peak 929 (4.17, 4.17, 29.57 ppm):
1 diagonal assignment:
* HB THR 14 - HB THR 14 (0.98) kept
Peak 930 (1.12, 4.17, 29.57 ppm):
9 chemical-shift based assignments, quality = 0.904, support = 2.71, residual support = 21.7:
O T QG2 THR 14 - HB THR 14 11.111% * 70.0139% (0.94 10.0 10.00 3.21 30.08) = 70.014% kept
T QG2 THR 2 - HB THR 14 11.111% * 14.7937% (0.96 1.0 10.00 0.41 0.12) = 14.794% kept
QG2 THR 10 - HB THR 14 11.111% * 10.1935% (0.87 1.0 1.00 3.13 2.77) = 10.194% kept
QG2 THR 11 - HB THR 14 11.111% * 3.8454% (0.44 1.0 1.00 2.32 9.88) = 3.845% kept
HG3 ARG+ 78 - HB THR 14 11.111% * 0.9550% (0.86 1.0 1.00 0.30 0.02) = 0.955%
HB3 LYS+ 20 - HB THR 14 11.111% * 0.0740% (0.99 1.0 1.00 0.02 0.02) = 0.074%
HB3 LEU 68 - HB THR 14 11.111% * 0.0642% (0.86 1.0 1.00 0.02 0.02) = 0.064%
HG3 LYS+ 20 - HB THR 14 11.111% * 0.0419% (0.56 1.0 1.00 0.02 0.02) = 0.042%
HG3 LYS+ 32 - HB THR 14 11.111% * 0.0185% (0.25 1.0 1.00 0.02 0.02) = 0.018%
Peak 931 (4.50, 4.17, 29.57 ppm):
10 chemical-shift based assignments, quality = 0.93, support = 3.14, residual support = 30.4:
O T HA THR 14 - HB THR 14 10.000% * 88.7080% (0.97 10.0 10.00 3.10 30.08) = 88.708% kept
HA ALA 13 - HB THR 14 10.000% * 10.6756% (0.64 1.0 1.00 3.65 35.14) = 10.676% kept
T HA THR 41 - HB THR 14 10.000% * 0.2015% (0.22 1.0 10.00 0.02 0.17) = 0.201%
HA ASP- 90 - HB THR 14 10.000% * 0.0897% (0.98 1.0 1.00 0.02 0.02) = 0.090%
HA THR 62 - HB THR 14 10.000% * 0.0835% (0.91 1.0 1.00 0.02 0.02) = 0.084%
HA MET 96 - HB THR 14 10.000% * 0.0785% (0.86 1.0 1.00 0.02 0.02) = 0.079%
HA ASP- 93 - HB THR 14 10.000% * 0.0692% (0.76 1.0 1.00 0.02 0.02) = 0.069%
HB THR 11 - HB THR 14 10.000% * 0.0549% (0.60 1.0 1.00 0.02 9.88) = 0.055%
HA ASP- 44 - HB THR 14 10.000% * 0.0252% (0.28 1.0 1.00 0.02 0.92) = 0.025%
HA PRO 23 - HB THR 14 10.000% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.014%
Peak 932 (1.12, 1.12, 63.22 ppm):
2 diagonal assignments:
QG2 THR 2 - QG2 THR 2 (1.00) kept
* QG2 THR 14 - QG2 THR 14 (0.98) kept
Peak 933 (4.50, 1.12, 63.22 ppm):
20 chemical-shift based assignments, quality = 0.913, support = 2.5, residual support = 24.8:
O T HA THR 14 - QG2 THR 14 5.000% * 74.0554% (0.97 10.0 10.00 3.01 30.08) = 74.055% kept
T HA THR 14 - QG2 THR 2 5.000% * 15.0728% (0.98 1.0 10.00 0.40 0.12) = 15.073% kept
HA ALA 13 - QG2 THR 14 5.000% * 7.1308% (0.64 1.0 1.00 2.92 35.14) = 7.131% kept
HA ALA 13 - QG2 THR 2 5.000% * 0.8380% (0.65 1.0 1.00 0.34 0.02) = 0.838%
T HA ASP- 93 - QG2 THR 2 5.000% * 0.5812% (0.76 1.0 10.00 0.02 0.02) = 0.581%
T HA ASP- 93 - QG2 THR 14 5.000% * 0.5774% (0.76 1.0 10.00 0.02 0.02) = 0.577%
T HB THR 11 - QG2 THR 2 5.000% * 0.4613% (0.61 1.0 10.00 0.02 0.02) = 0.461%
T HB THR 11 - QG2 THR 14 5.000% * 0.4582% (0.60 1.0 10.00 0.02 9.88) = 0.458%
T HA THR 41 - QG2 THR 2 5.000% * 0.1693% (0.22 1.0 10.00 0.02 0.02) = 0.169%
T HA THR 41 - QG2 THR 14 5.000% * 0.1682% (0.22 1.0 10.00 0.02 0.17) = 0.168%
HA ASP- 90 - QG2 THR 2 5.000% * 0.0754% (0.99 1.0 1.00 0.02 0.02) = 0.075%
HA ASP- 90 - QG2 THR 14 5.000% * 0.0749% (0.98 1.0 1.00 0.02 0.02) = 0.075%
HA THR 62 - QG2 THR 2 5.000% * 0.0702% (0.92 1.0 1.00 0.02 0.02) = 0.070%
HA THR 62 - QG2 THR 14 5.000% * 0.0697% (0.91 1.0 1.00 0.02 0.02) = 0.070%
HA MET 96 - QG2 THR 2 5.000% * 0.0660% (0.87 1.0 1.00 0.02 0.02) = 0.066%
HA MET 96 - QG2 THR 14 5.000% * 0.0655% (0.86 1.0 1.00 0.02 0.02) = 0.066%
HA ASP- 44 - QG2 THR 2 5.000% * 0.0211% (0.28 1.0 1.00 0.02 0.02) = 0.021%
HA ASP- 44 - QG2 THR 14 5.000% * 0.0210% (0.28 1.0 1.00 0.02 0.92) = 0.021%
HA PRO 23 - QG2 THR 2 5.000% * 0.0117% (0.15 1.0 1.00 0.02 0.02) = 0.012%
HA PRO 23 - QG2 THR 14 5.000% * 0.0117% (0.15 1.0 1.00 0.02 0.02) = 0.012%
Peak 934 (4.62, 4.62, 60.63 ppm):
1 diagonal assignment:
* HA THR 42 - HA THR 42 (0.82) kept
Peak 935 (4.41, 4.62, 60.63 ppm):
9 chemical-shift based assignments, quality = 0.814, support = 2.37, residual support = 23.2:
O T HB THR 42 - HA THR 42 11.111% * 99.4808% (0.82 10.0 10.00 2.38 23.30) = 99.481% kept
HA SER 113 - HA THR 42 11.111% * 0.0943% (0.78 1.0 1.00 0.02 0.02) = 0.094%
HA1 GLY 59 - HA THR 42 11.111% * 0.0894% (0.74 1.0 1.00 0.02 0.02) = 0.089%
HA SER 103 - HA THR 42 11.111% * 0.0865% (0.71 1.0 1.00 0.02 0.02) = 0.086%
HA GLN 56 - HA THR 42 11.111% * 0.0865% (0.71 1.0 1.00 0.02 0.02) = 0.086%
HA TYR 107 - HA THR 42 11.111% * 0.0833% (0.68 1.0 1.00 0.02 0.02) = 0.083%
HA ASP- 70 - HA THR 42 11.111% * 0.0340% (0.28 1.0 1.00 0.02 0.02) = 0.034%
HA ASP- 30 - HA THR 42 11.111% * 0.0277% (0.23 1.0 1.00 0.02 0.02) = 0.028%
HA TYR 77 - HA THR 42 11.111% * 0.0175% (0.14 1.0 1.00 0.02 0.02) = 0.017%
Peak 936 (1.19, 4.62, 60.63 ppm):
7 chemical-shift based assignments, quality = 0.778, support = 2.83, residual support = 21.5:
O T QG2 THR 42 - HA THR 42 14.286% * 91.9255% (0.79 10.0 10.00 2.96 23.30) = 91.925% kept
QG2 THR 10 - HA THR 42 14.286% * 6.0417% (0.59 1.0 1.00 1.76 1.17) = 6.042% kept
HG13 ILE 48 - HA THR 42 14.286% * 1.8498% (0.82 1.0 1.00 0.39 0.02) = 1.850% kept
QG LYS+ 118 - HA THR 42 14.286% * 0.0901% (0.78 1.0 1.00 0.02 0.02) = 0.090%
HB3 LEU 57 - HA THR 42 14.286% * 0.0427% (0.37 1.0 1.00 0.02 0.02) = 0.043%
QG2 THR 111 - HA THR 42 14.286% * 0.0265% (0.23 1.0 1.00 0.02 0.02) = 0.026%
HG2 ARG+ 74 - HA THR 42 14.286% * 0.0238% (0.20 1.0 1.00 0.02 0.02) = 0.024%
Peak 937 (4.42, 4.42, 29.57 ppm):
1 diagonal assignment:
* HB THR 42 - HB THR 42 (0.96) kept
Peak 938 (4.62, 4.42, 29.57 ppm):
4 chemical-shift based assignments, quality = 0.97, support = 2.38, residual support = 23.3:
O T HA THR 42 - HB THR 42 25.000% * 99.8286% (0.97 10.0 10.00 2.38 23.30) = 99.829% kept
HA TRP 117 - HB THR 42 25.000% * 0.0807% (0.78 1.0 1.00 0.02 0.02) = 0.081%
HA ASP- 15 - HB THR 42 25.000% * 0.0530% (0.52 1.0 1.00 0.02 0.02) = 0.053%
HA PRO 17 - HB THR 42 25.000% * 0.0378% (0.37 1.0 1.00 0.02 0.02) = 0.038%
Peak 939 (1.18, 4.42, 29.57 ppm):
7 chemical-shift based assignments, quality = 0.958, support = 3.21, residual support = 21.7:
O T QG2 THR 42 - HB THR 42 14.286% * 92.8867% (0.98 10.0 10.00 3.37 23.30) = 92.887% kept
QG2 THR 10 - HB THR 42 14.286% * 4.6815% (0.71 1.0 1.00 1.38 1.17) = 4.681% kept
HG13 ILE 48 - HB THR 42 14.286% * 1.7458% (0.95 1.0 1.00 0.39 0.02) = 1.746% kept
T HB3 LEU 57 - HB THR 42 14.286% * 0.5271% (0.55 1.0 10.00 0.02 0.02) = 0.527%
QG LYS+ 118 - HB THR 42 14.286% * 0.0923% (0.97 1.0 1.00 0.02 0.02) = 0.092%
QG2 THR 111 - HB THR 42 14.286% * 0.0349% (0.37 1.0 1.00 0.02 0.02) = 0.035%
HG2 ARG+ 74 - HB THR 42 14.286% * 0.0318% (0.33 1.0 1.00 0.02 0.02) = 0.032%
Peak 940 (1.18, 1.18, 63.55 ppm):
1 diagonal assignment:
* QG2 THR 42 - QG2 THR 42 (1.00) kept
Peak 941 (4.62, 1.18, 63.55 ppm):
4 chemical-shift based assignments, quality = 0.963, support = 2.95, residual support = 23.3:
O T HA THR 42 - QG2 THR 42 25.000% * 99.8320% (0.97 10.0 10.00 2.96 23.30) = 99.832% kept
HA TRP 117 - QG2 THR 42 25.000% * 0.0897% (0.87 1.0 1.00 0.02 0.02) = 0.090%
HA ASP- 15 - QG2 THR 42 25.000% * 0.0464% (0.45 1.0 1.00 0.02 0.02) = 0.046%
HA PRO 17 - QG2 THR 42 25.000% * 0.0319% (0.31 1.0 1.00 0.02 0.02) = 0.032%
Peak 942 (4.49, 4.49, 61.93 ppm):
1 diagonal assignment:
* HA THR 62 - HA THR 62 (0.98) kept
Peak 943 (1.02, 4.49, 61.93 ppm):
5 chemical-shift based assignments, quality = 0.954, support = 2.63, residual support = 33.2:
O T QG2 THR 62 - HA THR 62 20.000% * 89.2723% (0.97 10.0 10.00 2.73 37.08) = 89.272% kept
QG2 THR 10 - HA THR 62 20.000% * 9.4017% (0.98 1.0 1.00 2.06 0.95) = 9.402% kept
T QG2 THR 106 - HA THR 62 20.000% * 0.7293% (0.79 1.0 10.00 0.02 0.02) = 0.729%
T QG1 VAL 38 - HA THR 62 20.000% * 0.5524% (0.60 1.0 10.00 0.02 0.79) = 0.552%
QG1 VAL 43 - HA THR 62 20.000% * 0.0443% (0.48 1.0 1.00 0.02 0.02) = 0.044%
Peak 944 (4.27, 4.49, 61.93 ppm):
8 chemical-shift based assignments, quality = 0.908, support = 3.23, residual support = 36.4:
O T HB THR 62 - HA THR 62 12.500% * 98.2240% (0.91 10.0 10.00 3.28 37.08) = 98.224% kept
HA LEU 35 - HA THR 62 12.500% * 1.5079% (0.98 1.0 1.00 0.29 0.02) = 1.508% kept
HA LEU 71 - HA THR 62 12.500% * 0.0731% (0.68 1.0 1.00 0.02 3.82) = 0.073%
HA THR 111 - HA THR 62 12.500% * 0.0645% (0.60 1.0 1.00 0.02 0.02) = 0.065%
HA LYS+ 109 - HA THR 62 12.500% * 0.0437% (0.40 1.0 1.00 0.02 0.02) = 0.044%
HA GLU- 94 - HA THR 62 12.500% * 0.0328% (0.30 1.0 1.00 0.02 0.02) = 0.033%
HA MET 26 - HA THR 62 12.500% * 0.0328% (0.30 1.0 1.00 0.02 0.02) = 0.033%
HB2 SER 27 - HA THR 62 12.500% * 0.0211% (0.19 1.0 1.00 0.02 0.02) = 0.021%
Peak 945 (4.27, 4.27, 29.57 ppm):
1 diagonal assignment:
* HB THR 62 - HB THR 62 (1.00) kept
Peak 946 (1.02, 4.27, 29.57 ppm):
5 chemical-shift based assignments, quality = 0.925, support = 1.94, residual support = 17.2:
O T QG2 THR 62 - HB THR 62 20.000% * 44.9618% (0.98 10.0 10.00 2.45 37.08) = 44.962% kept
T QG2 THR 10 - HB THR 62 20.000% * 38.9478% (1.00 1.0 10.00 1.70 0.95) = 38.948% kept
T QG1 VAL 38 - HB THR 62 20.000% * 15.7008% (0.61 1.0 10.00 1.13 0.79) = 15.701% kept
T QG2 THR 106 - HB THR 62 20.000% * 0.3673% (0.80 1.0 10.00 0.02 0.02) = 0.367%
QG1 VAL 43 - HB THR 62 20.000% * 0.0223% (0.49 1.0 1.00 0.02 0.02) = 0.022%
Peak 947 (4.49, 4.27, 29.57 ppm):
8 chemical-shift based assignments, quality = 0.995, support = 3.27, residual support = 36.9:
O T HA THR 62 - HB THR 62 12.500% * 99.5319% (1.00 10.0 10.00 3.28 37.08) = 99.532% kept
HA ASP- 90 - HB THR 62 12.500% * 0.0961% (0.97 1.0 1.00 0.02 0.02) = 0.096%
HA ALA 13 - HB THR 62 12.500% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.086%
HA THR 14 - HB THR 62 12.500% * 0.0831% (0.84 1.0 1.00 0.02 0.02) = 0.083%
HA MET 96 - HB THR 62 12.500% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.064%
HA ASP- 93 - HB THR 62 12.500% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.052%
HA ASP- 44 - HB THR 62 12.500% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.048%
HB THR 11 - HB THR 62 12.500% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.037%
Peak 948 (1.02, 1.02, 63.22 ppm):
3 diagonal assignments:
* QG2 THR 62 - QG2 THR 62 (1.00) kept
QG2 THR 106 - QG2 THR 106 (0.80) kept
QG1 VAL 38 - QG1 VAL 38 (0.53) kept
Peak 949 (4.27, 1.02, 63.22 ppm):
24 chemical-shift based assignments, quality = 0.801, support = 2.06, residual support = 24.5:
O T HB THR 62 - QG2 THR 62 4.167% * 63.6682% (0.90 10.0 10.00 2.45 37.08) = 63.668% kept
T HB THR 62 - QG1 VAL 38 4.167% * 26.0908% (0.65 1.0 10.00 1.13 0.79) = 26.091% kept
HA LEU 35 - QG1 VAL 38 4.167% * 6.6218% (0.71 1.0 1.00 2.62 9.63) = 6.622% kept
HA LEU 71 - QG1 VAL 38 4.167% * 2.4835% (0.53 1.0 1.00 1.33 1.60) = 2.484% kept
T HB THR 62 - QG2 THR 106 4.167% * 0.5710% (0.80 1.0 10.00 0.02 0.02) = 0.571%
HA LEU 35 - QG2 THR 62 4.167% * 0.0696% (0.98 1.0 1.00 0.02 0.02) = 0.070%
HA LEU 35 - QG2 THR 106 4.167% * 0.0624% (0.88 1.0 1.00 0.02 0.02) = 0.062%
HA LEU 71 - QG2 THR 62 4.167% * 0.0516% (0.73 1.0 1.00 0.02 3.82) = 0.052%
HA LEU 71 - QG2 THR 106 4.167% * 0.0462% (0.65 1.0 1.00 0.02 0.02) = 0.046%
HA THR 111 - QG2 THR 62 4.167% * 0.0402% (0.57 1.0 1.00 0.02 0.02) = 0.040%
HA THR 111 - QG2 THR 106 4.167% * 0.0360% (0.51 1.0 1.00 0.02 0.02) = 0.036%
HA THR 111 - QG1 VAL 38 4.167% * 0.0292% (0.41 1.0 1.00 0.02 0.02) = 0.029%
HA LYS+ 109 - QG2 THR 62 4.167% * 0.0266% (0.38 1.0 1.00 0.02 0.02) = 0.027%
HA GLU- 94 - QG2 THR 62 4.167% * 0.0242% (0.34 1.0 1.00 0.02 0.02) = 0.024%
HA MET 26 - QG2 THR 62 4.167% * 0.0242% (0.34 1.0 1.00 0.02 0.02) = 0.024%
HA LYS+ 109 - QG2 THR 106 4.167% * 0.0239% (0.34 1.0 1.00 0.02 0.02) = 0.024%
HA GLU- 94 - QG2 THR 106 4.167% * 0.0217% (0.31 1.0 1.00 0.02 0.02) = 0.022%
HA MET 26 - QG2 THR 106 4.167% * 0.0217% (0.31 1.0 1.00 0.02 0.02) = 0.022%
HA LYS+ 109 - QG1 VAL 38 4.167% * 0.0193% (0.27 1.0 1.00 0.02 0.02) = 0.019%
HA GLU- 94 - QG1 VAL 38 4.167% * 0.0176% (0.25 1.0 1.00 0.02 0.02) = 0.018%
HA MET 26 - QG1 VAL 38 4.167% * 0.0176% (0.25 1.0 1.00 0.02 0.56) = 0.018%
HB2 SER 27 - QG2 THR 62 4.167% * 0.0124% (0.18 1.0 1.00 0.02 0.02) = 0.012%
HB2 SER 27 - QG2 THR 106 4.167% * 0.0112% (0.16 1.0 1.00 0.02 0.02) = 0.011%
HB2 SER 27 - QG1 VAL 38 4.167% * 0.0090% (0.13 1.0 1.00 0.02 0.02) = 0.009%
Peak 950 (4.49, 1.02, 63.22 ppm):
24 chemical-shift based assignments, quality = 0.972, support = 2.66, residual support = 36.1:
O T HA THR 62 - QG2 THR 62 4.167% * 97.2228% (1.00 10.0 10.00 2.73 37.08) = 97.223% kept
T HA THR 62 - QG2 THR 106 4.167% * 0.8719% (0.90 1.0 10.00 0.02 0.02) = 0.872%
T HA THR 62 - QG1 VAL 38 4.167% * 0.7060% (0.73 1.0 10.00 0.02 0.79) = 0.706%
HA ASP- 90 - QG2 THR 62 4.167% * 0.0938% (0.97 1.0 1.00 0.02 0.02) = 0.094%
HA ALA 13 - QG2 THR 62 4.167% * 0.0843% (0.87 1.0 1.00 0.02 0.02) = 0.084%
HA ASP- 90 - QG2 THR 106 4.167% * 0.0841% (0.87 1.0 1.00 0.02 0.02) = 0.084%
HA THR 14 - QG2 THR 62 4.167% * 0.0812% (0.84 1.0 1.00 0.02 0.02) = 0.081%
HA ALA 13 - QG2 THR 106 4.167% * 0.0756% (0.78 1.0 1.00 0.02 0.02) = 0.076%
HA THR 14 - QG2 THR 106 4.167% * 0.0728% (0.75 1.0 1.00 0.02 0.02) = 0.073%
HA ASP- 90 - QG1 VAL 38 4.167% * 0.0681% (0.70 1.0 1.00 0.02 0.02) = 0.068%
HA MET 96 - QG2 THR 62 4.167% * 0.0629% (0.65 1.0 1.00 0.02 0.02) = 0.063%
HA ALA 13 - QG1 VAL 38 4.167% * 0.0612% (0.63 1.0 1.00 0.02 0.27) = 0.061%
HA THR 14 - QG1 VAL 38 4.167% * 0.0590% (0.61 1.0 1.00 0.02 0.02) = 0.059%
HA MET 96 - QG2 THR 106 4.167% * 0.0564% (0.58 1.0 1.00 0.02 0.02) = 0.056%
HA ASP- 93 - QG2 THR 62 4.167% * 0.0512% (0.53 1.0 1.00 0.02 0.02) = 0.051%
HA ASP- 44 - QG2 THR 62 4.167% * 0.0473% (0.49 1.0 1.00 0.02 0.02) = 0.047%
HA ASP- 93 - QG2 THR 106 4.167% * 0.0459% (0.47 1.0 1.00 0.02 0.02) = 0.046%
HA MET 96 - QG1 VAL 38 4.167% * 0.0457% (0.47 1.0 1.00 0.02 0.51) = 0.046%
HA ASP- 44 - QG2 THR 106 4.167% * 0.0424% (0.44 1.0 1.00 0.02 0.02) = 0.042%
HA ASP- 93 - QG1 VAL 38 4.167% * 0.0371% (0.38 1.0 1.00 0.02 0.02) = 0.037%
HB THR 11 - QG2 THR 62 4.167% * 0.0365% (0.38 1.0 1.00 0.02 0.02) = 0.036%
HA ASP- 44 - QG1 VAL 38 4.167% * 0.0344% (0.35 1.0 1.00 0.02 0.60) = 0.034%
HB THR 11 - QG2 THR 106 4.167% * 0.0327% (0.34 1.0 1.00 0.02 0.02) = 0.033%
HB THR 11 - QG1 VAL 38 4.167% * 0.0265% (0.27 1.0 1.00 0.02 1.02) = 0.026%
Peak 954 (4.22, 4.22, 28.28 ppm):
2 diagonal assignments:
* HB THR 85 - HB THR 85 (1.00) kept
HB THR 2 - HB THR 2 (0.70) kept
Peak 955 (1.23, 4.22, 28.28 ppm):
6 chemical-shift based assignments, quality = 0.971, support = 3.15, residual support = 25.0:
O T QG2 THR 85 - HB THR 85 16.667% * 94.2893% (1.00 10.0 10.00 3.28 26.39) = 94.289% kept
QG2 THR 10 - HB THR 85 16.667% * 3.7333% (0.61 1.0 1.00 1.30 1.67) = 3.733% kept
QG2 THR 10 - HB THR 2 16.667% * 1.1187% (0.51 1.0 1.00 0.47 1.13) = 1.119% kept
T QG2 THR 85 - HB THR 2 16.667% * 0.7876% (0.84 1.0 10.00 0.02 0.02) = 0.788%
HB3 LEU 61 - HB THR 85 16.667% * 0.0388% (0.41 1.0 1.00 0.02 0.02) = 0.039%
HB3 LEU 61 - HB THR 2 16.667% * 0.0324% (0.34 1.0 1.00 0.02 0.02) = 0.032%
Peak 956 (1.22, 1.22, 63.55 ppm):
1 diagonal assignment:
* QG2 THR 85 - QG2 THR 85 (1.00) kept
Peak 957 (4.42, 1.22, 63.55 ppm):
8 chemical-shift based assignments, quality = 0.89, support = 0.0496, residual support = 0.02:
HA TYR 107 - QG2 THR 85 12.500% * 46.7709% (0.99 0.08 0.02) = 46.771% kept
HA SER 103 - QG2 THR 85 12.500% * 11.3120% (1.00 0.02 0.02) = 11.312% kept
HA SER 113 - QG2 THR 85 12.500% * 11.2369% (0.99 0.02 0.02) = 11.237% kept
HB THR 42 - QG2 THR 85 12.500% * 10.4655% (0.92 0.02 0.02) = 10.466% kept
HA1 GLY 59 - QG2 THR 85 12.500% * 7.3341% (0.65 0.02 0.02) = 7.334% kept
HA GLN 56 - QG2 THR 85 12.500% * 6.8763% (0.61 0.02 0.02) = 6.876% kept
HA TYR 77 - QG2 THR 85 12.500% * 4.2550% (0.37 0.02 0.02) = 4.255% kept
HA ASP- 70 - QG2 THR 85 12.500% * 1.7493% (0.15 0.02 0.02) = 1.749% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 958 (4.21, 4.21, 28.28 ppm):
2 diagonal assignments:
* HB THR 2 - HB THR 2 (1.00) kept
HB THR 85 - HB THR 85 (0.70) kept
Peak 959 (1.14, 4.21, 28.28 ppm):
16 chemical-shift based assignments, quality = 0.738, support = 1.66, residual support = 11.6:
O T QG2 THR 2 - HB THR 2 6.250% * 87.3712% (0.76 10.0 10.00 1.80 13.11) = 87.371% kept
QG2 THR 10 - HB THR 85 6.250% * 5.2635% (0.71 1.0 1.00 1.30 1.67) = 5.263% kept
QG2 THR 10 - HB THR 2 6.250% * 2.2608% (0.85 1.0 1.00 0.47 1.13) = 2.261% kept
HG3 ARG+ 78 - HB THR 2 6.250% * 1.5813% (0.90 1.0 1.00 0.31 0.29) = 1.581% kept
T QG2 THR 14 - HB THR 2 6.250% * 0.9155% (0.80 1.0 10.00 0.02 0.12) = 0.915%
T QG2 THR 14 - HB THR 85 6.250% * 0.7646% (0.67 1.0 10.00 0.02 0.02) = 0.765%
T QG2 THR 2 - HB THR 85 6.250% * 0.7298% (0.64 1.0 10.00 0.02 0.02) = 0.730%
HB3 LEU 68 - HB THR 2 6.250% * 0.4887% (0.90 1.0 1.00 0.10 0.02) = 0.489%
HB3 LYS+ 20 - HB THR 2 6.250% * 0.2848% (0.61 1.0 1.00 0.08 0.02) = 0.285%
HB3 LEU 68 - HB THR 85 6.250% * 0.0856% (0.75 1.0 1.00 0.02 0.42) = 0.086%
HG3 ARG+ 78 - HB THR 85 6.250% * 0.0856% (0.75 1.0 1.00 0.02 0.02) = 0.086%
HB3 LYS+ 20 - HB THR 85 6.250% * 0.0579% (0.51 1.0 1.00 0.02 0.02) = 0.058%
HG2 ARG+ 74 - HB THR 2 6.250% * 0.0318% (0.28 1.0 1.00 0.02 0.02) = 0.032%
QG2 THR 111 - HB THR 2 6.250% * 0.0285% (0.25 1.0 1.00 0.02 0.12) = 0.029%
HG2 ARG+ 74 - HB THR 85 6.250% * 0.0266% (0.23 1.0 1.00 0.02 0.02) = 0.027%
QG2 THR 111 - HB THR 85 6.250% * 0.0238% (0.21 1.0 1.00 0.02 0.02) = 0.024%
Peak 960 (4.21, 4.21, 62.25 ppm):
1 diagonal assignment:
* HA THR 2 - HA THR 2 (0.51) kept
Peak 961 (1.13, 4.21, 62.25 ppm):
9 chemical-shift based assignments, quality = 0.61, support = 2.47, residual support = 11.8:
O T QG2 THR 2 - HA THR 2 11.111% * 89.3616% (0.62 10.0 10.00 2.67 13.11) = 89.362% kept
QG2 THR 10 - HA THR 2 11.111% * 5.0062% (0.57 1.0 1.00 1.21 1.13) = 5.006% kept
HB3 LEU 68 - HA THR 2 11.111% * 1.7429% (0.66 1.0 1.00 0.36 0.02) = 1.743% kept
HG3 ARG+ 78 - HA THR 2 11.111% * 1.7089% (0.66 1.0 1.00 0.36 0.29) = 1.709% kept
HB3 LYS+ 20 - HA THR 2 11.111% * 1.2132% (0.54 1.0 1.00 0.31 0.02) = 1.213% kept
T QG2 THR 14 - HA THR 2 11.111% * 0.9157% (0.63 1.0 10.00 0.02 0.12) = 0.916%
HG3 LYS+ 20 - HA THR 2 11.111% * 0.0216% (0.15 1.0 1.00 0.02 0.02) = 0.022%
QG2 THR 11 - HA THR 2 11.111% * 0.0149% (0.10 1.0 1.00 0.02 0.02) = 0.015%
HG2 ARG+ 74 - HA THR 2 11.111% * 0.0149% (0.10 1.0 1.00 0.02 0.02) = 0.015%
Peak 962 (4.10, 4.10, 63.22 ppm):
1 diagonal assignment:
* HA THR 106 - HA THR 106 (0.96) kept
Peak 963 (1.01, 4.10, 63.22 ppm):
6 chemical-shift based assignments, quality = 0.938, support = 1.89, residual support = 13.3:
O T QG2 THR 106 - HA THR 106 16.667% * 97.9895% (0.96 10.0 10.00 1.93 13.58) = 97.989% kept
T QG2 THR 62 - HA THR 106 16.667% * 0.9066% (0.89 1.0 10.00 0.02 0.02) = 0.907%
T QG1 VAL 38 - HA THR 106 16.667% * 0.9066% (0.89 1.0 10.00 0.02 0.02) = 0.907%
QG2 THR 10 - HA THR 106 16.667% * 0.0982% (0.96 1.0 1.00 0.02 0.02) = 0.098%
QG1 VAL 43 - HA THR 106 16.667% * 0.0820% (0.80 1.0 1.00 0.02 0.02) = 0.082%
QG2 THR 41 - HA THR 106 16.667% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.017%
Peak 964 (4.06, 4.06, 28.28 ppm):
1 diagonal assignment:
* HB THR 106 - HB THR 106 (1.00) kept
Peak 966 (1.01, 4.06, 28.28 ppm):
6 chemical-shift based assignments, quality = 0.971, support = 1.84, residual support = 13.3:
O T QG2 THR 106 - HB THR 106 16.667% * 97.9904% (0.99 10.0 10.00 1.88 13.58) = 97.990% kept
T QG1 VAL 38 - HB THR 106 16.667% * 0.9691% (0.98 1.0 10.00 0.02 0.02) = 0.969%
T QG2 THR 62 - HB THR 106 16.667% * 0.8258% (0.84 1.0 10.00 0.02 0.02) = 0.826%
QG2 THR 10 - HB THR 106 16.667% * 0.0988% (1.00 1.0 1.00 0.02 0.02) = 0.099%
QG1 VAL 43 - HB THR 106 16.667% * 0.0913% (0.92 1.0 1.00 0.02 0.02) = 0.091%
QG2 THR 41 - HB THR 106 16.667% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025%
Peak 970 (4.28, 4.28, 62.25 ppm):
1 diagonal assignment:
* HA THR 111 - HA THR 111 (0.88) kept
Peak 971 (1.16, 4.28, 62.25 ppm):
9 chemical-shift based assignments, quality = 0.767, support = 0.943, residual support = 1.13:
O QG2 THR 111 - HA THR 111 11.111% * 92.2806% (0.81 10.0 1.00 1.00 1.21) = 92.281% kept
T QG2 THR 14 - HA THR 111 11.111% * 5.5948% (0.14 1.0 10.00 0.36 0.23) = 5.595% kept
T QG2 THR 10 - HA THR 111 11.111% * 1.5992% (0.70 1.0 10.00 0.02 0.02) = 1.599% kept
HG2 ARG+ 74 - HA THR 111 11.111% * 0.1891% (0.83 1.0 1.00 0.02 0.02) = 0.189%
HB3 LEU 57 - HA THR 111 11.111% * 0.1528% (0.67 1.0 1.00 0.02 0.02) = 0.153%
QG LYS+ 118 - HA THR 111 11.111% * 0.0499% (0.22 1.0 1.00 0.02 0.02) = 0.050%
HG3 ARG+ 78 - HA THR 111 11.111% * 0.0445% (0.20 1.0 1.00 0.02 0.02) = 0.045%
QG2 THR 42 - HA THR 111 11.111% * 0.0445% (0.20 1.0 1.00 0.02 0.02) = 0.045%
HB3 LEU 68 - HA THR 111 11.111% * 0.0445% (0.20 1.0 1.00 0.02 0.02) = 0.045%
Peak 972 (1.01, 1.01, 63.22 ppm):
3 diagonal assignments:
* QG2 THR 106 - QG2 THR 106 (1.00) kept
QG1 VAL 38 - QG1 VAL 38 (0.89) kept
QG2 THR 62 - QG2 THR 62 (0.80) kept
Peak 976 (4.07, 1.01, 63.22 ppm):
21 chemical-shift based assignments, quality = 0.724, support = 1.82, residual support = 13.0:
O T HB THR 106 - QG2 THR 106 4.762% * 72.5168% (0.90 10.0 10.00 1.88 13.58) = 72.517% kept
O T HA THR 106 - QG2 THR 106 4.762% * 22.4818% (0.28 10.0 10.00 1.93 13.58) = 22.482% kept
HA1 GLY 40 - QG1 VAL 38 4.762% * 1.9902% (0.54 1.0 1.00 0.92 7.23) = 1.990% kept
HB2 SER 45 - QG1 VAL 38 4.762% * 0.7293% (0.94 1.0 1.00 0.19 0.02) = 0.729%
T HB THR 106 - QG1 VAL 38 4.762% * 0.6860% (0.85 1.0 10.00 0.02 0.02) = 0.686%
T HB THR 106 - QG2 THR 62 4.762% * 0.6504% (0.80 1.0 10.00 0.02 0.02) = 0.650%
T HA THR 106 - QG1 VAL 38 4.762% * 0.2127% (0.26 1.0 10.00 0.02 0.02) = 0.213%
T HA THR 106 - QG2 THR 62 4.762% * 0.2016% (0.25 1.0 10.00 0.02 0.02) = 0.202%
HB2 SER 45 - QG2 THR 106 4.762% * 0.0807% (1.00 1.0 1.00 0.02 0.02) = 0.081%
HB2 SER 45 - QG2 THR 62 4.762% * 0.0724% (0.89 1.0 1.00 0.02 0.02) = 0.072%
HA1 GLY 25 - QG2 THR 106 4.762% * 0.0675% (0.84 1.0 1.00 0.02 0.02) = 0.068%
HA1 GLY 25 - QG1 VAL 38 4.762% * 0.0639% (0.79 1.0 1.00 0.02 0.02) = 0.064%
HA1 GLY 25 - QG2 THR 62 4.762% * 0.0606% (0.75 1.0 1.00 0.02 0.02) = 0.061%
HA1 GLY 40 - QG2 THR 106 4.762% * 0.0458% (0.57 1.0 1.00 0.02 0.02) = 0.046%
HA1 GLY 40 - QG2 THR 62 4.762% * 0.0411% (0.51 1.0 1.00 0.02 0.02) = 0.041%
HA LYS+ 120 - QG2 THR 106 4.762% * 0.0225% (0.28 1.0 1.00 0.02 0.02) = 0.022%
HA LYS+ 120 - QG1 VAL 38 4.762% * 0.0213% (0.26 1.0 1.00 0.02 0.02) = 0.021%
HA LYS+ 120 - QG2 THR 62 4.762% * 0.0202% (0.25 1.0 1.00 0.02 0.02) = 0.020%
HD2 PRO 23 - QG2 THR 106 4.762% * 0.0125% (0.15 1.0 1.00 0.02 0.02) = 0.012%
HD2 PRO 23 - QG1 VAL 38 4.762% * 0.0118% (0.15 1.0 1.00 0.02 0.02) = 0.012%
HD2 PRO 23 - QG2 THR 62 4.762% * 0.0112% (0.14 1.0 1.00 0.02 0.02) = 0.011%
Peak 977 (1.14, 1.14, 63.22 ppm):
2 diagonal assignments:
QG2 THR 14 - QG2 THR 14 (0.64) kept
* QG2 THR 2 - QG2 THR 2 (0.58) kept
Peak 978 (4.20, 1.14, 63.22 ppm):
22 chemical-shift based assignments, quality = 0.591, support = 2.38, residual support = 14.4:
O T HA THR 2 - QG2 THR 2 4.545% * 55.5075% (0.76 10.0 10.00 2.67 13.11) = 55.507% kept
O T HB THR 2 - QG2 THR 2 4.545% * 33.7419% (0.46 10.0 10.00 1.80 13.11) = 33.742% kept
O T HB THR 14 - QG2 THR 14 4.545% * 8.9936% (0.12 10.0 10.00 3.21 30.08) = 8.994% kept
T HA THR 2 - QG2 THR 14 4.545% * 0.5816% (0.80 1.0 10.00 0.02 0.12) = 0.582%
T HB THR 2 - QG2 THR 14 4.545% * 0.3535% (0.49 1.0 10.00 0.02 0.12) = 0.354%
T HB THR 85 - QG2 THR 14 4.545% * 0.1621% (0.22 1.0 10.00 0.02 0.02) = 0.162%
T HB THR 85 - QG2 THR 2 4.545% * 0.1547% (0.21 1.0 10.00 0.02 0.02) = 0.155%
T HB THR 14 - QG2 THR 2 4.545% * 0.0858% (0.12 1.0 10.00 0.02 0.12) = 0.086%
HA1 GLY 76 - QG2 THR 14 4.545% * 0.0583% (0.80 1.0 1.00 0.02 0.02) = 0.058%
HA1 GLY 76 - QG2 THR 2 4.545% * 0.0556% (0.76 1.0 1.00 0.02 0.02) = 0.056%
HA THR 85 - QG2 THR 14 4.545% * 0.0523% (0.72 1.0 1.00 0.02 0.02) = 0.052%
HA THR 85 - QG2 THR 2 4.545% * 0.0499% (0.69 1.0 1.00 0.02 0.02) = 0.050%
HA LYS+ 92 - QG2 THR 14 4.545% * 0.0354% (0.49 1.0 1.00 0.02 0.02) = 0.035%
HA LYS+ 99 - QG2 THR 14 4.545% * 0.0354% (0.49 1.0 1.00 0.02 0.02) = 0.035%
HA LYS+ 92 - QG2 THR 2 4.545% * 0.0337% (0.46 1.0 1.00 0.02 0.02) = 0.034%
HA LYS+ 99 - QG2 THR 2 4.545% * 0.0337% (0.46 1.0 1.00 0.02 0.02) = 0.034%
HA LEU 37 - QG2 THR 14 4.545% * 0.0115% (0.16 1.0 1.00 0.02 0.34) = 0.012%
HA GLU- 89 - QG2 THR 14 4.545% * 0.0115% (0.16 1.0 1.00 0.02 0.02) = 0.012%
HA LEU 37 - QG2 THR 2 4.545% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.011%
HA GLU- 89 - QG2 THR 2 4.545% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.011%
HA ALA 116 - QG2 THR 14 4.545% * 0.0102% (0.14 1.0 1.00 0.02 0.02) = 0.010%
HA ALA 116 - QG2 THR 2 4.545% * 0.0097% (0.13 1.0 1.00 0.02 0.02) = 0.010%
Peak 979 (4.29, 1.14, 63.22 ppm):
12 chemical-shift based assignments, quality = 0.728, support = 0.349, residual support = 0.215:
T HA THR 111 - QG2 THR 14 8.333% * 88.3408% (0.76 10.00 0.36 0.23) = 88.341% kept
HA THR 111 - QG2 THR 2 8.333% * 8.1958% (0.72 1.00 0.35 0.12) = 8.196% kept
HA LYS+ 109 - QG2 THR 14 8.333% * 0.5149% (0.80 1.00 0.02 0.17) = 0.515%
HA LYS+ 109 - QG2 THR 2 8.333% * 0.4914% (0.76 1.00 0.02 0.02) = 0.491%
HB2 SER 27 - QG2 THR 14 8.333% * 0.4618% (0.72 1.00 0.02 0.02) = 0.462%
HB2 SER 27 - QG2 THR 2 8.333% * 0.4407% (0.69 1.00 0.02 0.02) = 0.441%
HB THR 62 - QG2 THR 14 8.333% * 0.3331% (0.52 1.00 0.02 0.02) = 0.333%
HB THR 62 - QG2 THR 2 8.333% * 0.3179% (0.49 1.00 0.02 0.02) = 0.318%
HA LEU 35 - QG2 THR 14 8.333% * 0.2506% (0.39 1.00 0.02 0.02) = 0.251%
HA LEU 35 - QG2 THR 2 8.333% * 0.2392% (0.37 1.00 0.02 0.02) = 0.239%
HA VAL 82 - QG2 THR 14 8.333% * 0.2117% (0.33 1.00 0.02 0.47) = 0.212%
HA VAL 82 - QG2 THR 2 8.333% * 0.2020% (0.31 1.00 0.02 0.02) = 0.202%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 980 (2.49, 2.49, 40.25 ppm):
2 diagonal assignments:
HB3 ASP- 63 - HB3 ASP- 63 (0.38) kept
* HB3 ASP- 30 - HB3 ASP- 30 (0.30) kept
Peak 981 (2.91, 2.91, 40.25 ppm):
4 diagonal assignments:
HB2 ASP- 63 - HB2 ASP- 63 (0.69) kept
HB2 ASP- 70 - HB2 ASP- 70 (0.69) kept
* HB2 ASP- 30 - HB2 ASP- 30 (0.69) kept
HB3 PHE 16 - HB3 PHE 16 (0.15) kept
Peak 982 (2.91, 2.49, 40.25 ppm):
18 chemical-shift based assignments, quality = 0.471, support = 2.19, residual support = 15.2:
O T HB2 ASP- 63 - HB3 ASP- 63 5.556% * 29.3690% (0.50 10.0 10.00 3.19 19.91) = 29.369% kept
O T HB2 ASP- 30 - HB3 ASP- 30 5.556% * 25.9324% (0.44 10.0 10.00 3.02 35.20) = 25.932% kept
T HB2 ASP- 70 - HB3 ASP- 63 5.556% * 21.5541% (0.50 1.0 10.00 1.47 0.31) = 21.554% kept
T HB2 ASP- 70 - HB3 ASP- 30 5.556% * 10.7915% (0.44 1.0 10.00 0.83 1.26) = 10.792% kept
T HB2 ASP- 63 - HB3 ASP- 30 5.556% * 8.1200% (0.44 1.0 10.00 0.63 0.02) = 8.120% kept
T HB2 ASP- 30 - HB3 ASP- 63 5.556% * 3.5547% (0.50 1.0 10.00 0.24 0.02) = 3.555% kept
T HB3 PHE 16 - HB3 ASP- 63 5.556% * 0.2729% (0.47 1.0 10.00 0.02 0.02) = 0.273%
T HB3 PHE 16 - HB3 ASP- 30 5.556% * 0.2410% (0.41 1.0 10.00 0.02 0.02) = 0.241%
HD3 ARG+ 74 - HB3 ASP- 63 5.556% * 0.0298% (0.51 1.0 1.00 0.02 0.02) = 0.030%
HD3 ARG+ 74 - HB3 ASP- 30 5.556% * 0.0263% (0.45 1.0 1.00 0.02 0.02) = 0.026%
HB2 ASP- 54 - HB3 ASP- 63 5.556% * 0.0233% (0.40 1.0 1.00 0.02 0.02) = 0.023%
HE3 LYS+ 33 - HB3 ASP- 63 5.556% * 0.0221% (0.38 1.0 1.00 0.02 0.02) = 0.022%
HB2 ASP- 54 - HB3 ASP- 30 5.556% * 0.0205% (0.35 1.0 1.00 0.02 0.02) = 0.021%
HE3 LYS+ 33 - HB3 ASP- 30 5.556% * 0.0195% (0.33 1.0 1.00 0.02 3.64) = 0.020%
HE2 LYS+ 33 - HB3 ASP- 63 5.556% * 0.0060% (0.10 1.0 1.00 0.02 0.02) = 0.006%
HE3 LYS+ 58 - HB3 ASP- 63 5.556% * 0.0060% (0.10 1.0 1.00 0.02 0.02) = 0.006%
HE2 LYS+ 33 - HB3 ASP- 30 5.556% * 0.0053% (0.09 1.0 1.00 0.02 3.64) = 0.005%
HE3 LYS+ 58 - HB3 ASP- 30 5.556% * 0.0053% (0.09 1.0 1.00 0.02 0.02) = 0.005%
Peak 983 (2.49, 2.91, 40.25 ppm):
20 chemical-shift based assignments, quality = 0.485, support = 2.42, residual support = 17.3:
O T HB3 ASP- 63 - HB2 ASP- 63 5.000% * 32.6546% (0.52 10.0 10.00 3.19 19.91) = 32.655% kept
O T HB3 ASP- 30 - HB2 ASP- 30 5.000% * 29.0910% (0.46 10.0 10.00 3.02 35.20) = 29.091% kept
T HB3 ASP- 63 - HB2 ASP- 70 5.000% * 23.9655% (0.52 1.0 10.00 1.47 0.31) = 23.965% kept
T HB3 ASP- 30 - HB2 ASP- 70 5.000% * 12.1059% (0.46 1.0 10.00 0.83 1.26) = 12.106% kept
QB ASP- 15 - HB3 PHE 16 5.000% * 1.2457% (0.10 1.0 1.00 3.83 27.06) = 1.246% kept
T HB3 ASP- 63 - HB2 ASP- 30 5.000% * 0.3265% (0.52 1.0 10.00 0.02 0.02) = 0.327%
T HB3 ASP- 30 - HB2 ASP- 63 5.000% * 0.2909% (0.46 1.0 10.00 0.02 0.02) = 0.291%
T HB3 ASP- 63 - HB3 PHE 16 5.000% * 0.0778% (0.12 1.0 10.00 0.02 0.02) = 0.078%
T HB3 ASP- 30 - HB3 PHE 16 5.000% * 0.0693% (0.11 1.0 10.00 0.02 0.02) = 0.069%
QB ASP- 15 - HB2 ASP- 63 5.000% * 0.0273% (0.43 1.0 1.00 0.02 0.02) = 0.027%
QB ASP- 15 - HB2 ASP- 30 5.000% * 0.0273% (0.43 1.0 1.00 0.02 0.02) = 0.027%
QB ASP- 15 - HB2 ASP- 70 5.000% * 0.0273% (0.43 1.0 1.00 0.02 0.02) = 0.027%
HB3 ASP- 54 - HB2 ASP- 30 5.000% * 0.0169% (0.27 1.0 1.00 0.02 0.02) = 0.017%
HB3 ASP- 54 - HB2 ASP- 63 5.000% * 0.0169% (0.27 1.0 1.00 0.02 0.02) = 0.017%
HB3 ASP- 54 - HB2 ASP- 70 5.000% * 0.0169% (0.27 1.0 1.00 0.02 3.43) = 0.017%
HB3 ASP- 90 - HB2 ASP- 30 5.000% * 0.0112% (0.18 1.0 1.00 0.02 0.02) = 0.011%
HB3 ASP- 90 - HB2 ASP- 63 5.000% * 0.0112% (0.18 1.0 1.00 0.02 0.02) = 0.011%
HB3 ASP- 90 - HB2 ASP- 70 5.000% * 0.0112% (0.18 1.0 1.00 0.02 0.02) = 0.011%
HB3 ASP- 54 - HB3 PHE 16 5.000% * 0.0040% (0.06 1.0 1.00 0.02 0.14) = 0.004%
HB3 ASP- 90 - HB3 PHE 16 5.000% * 0.0027% (0.04 1.0 1.00 0.02 0.10) = 0.003%
Peak 984 (4.39, 4.39, 57.40 ppm):
2 diagonal assignments:
* HA ASP- 30 - HA ASP- 30 (0.92) kept
HA ASP- 70 - HA ASP- 70 (0.67) kept
Peak 985 (2.45, 2.45, 41.87 ppm):
1 diagonal assignment:
* HB3 ASP- 54 - HB3 ASP- 54 (0.06) kept
Peak 986 (2.88, 2.88, 41.87 ppm):
1 diagonal assignment:
* HB2 ASP- 54 - HB2 ASP- 54 (0.06) kept
Peak 987 (2.88, 2.45, 41.87 ppm):
4 chemical-shift based assignments, quality = 0.11, support = 1.29, residual support = 11.9:
T HB2 ASP- 83 - HB3 ASP- 54 25.000% * 62.0205% (0.14 1.0 10.00 1.32 2.34) = 62.021% kept
O T HB2 ASP- 54 - HB3 ASP- 54 25.000% * 37.8154% (0.06 10.0 10.00 1.24 27.51) = 37.815% kept
HB3 TYR 100 - HB3 ASP- 54 25.000% * 0.1222% (0.19 1.0 1.00 0.02 0.02) = 0.122%
HE3 LYS+ 33 - HB3 ASP- 54 25.000% * 0.0418% (0.06 1.0 1.00 0.02 0.02) = 0.042%
Peak 988 (2.45, 2.88, 41.87 ppm):
5 chemical-shift based assignments, quality = 0.0658, support = 1.21, residual support = 26.8:
O T HB3 ASP- 54 - HB2 ASP- 54 20.000% * 97.3179% (0.06 10.0 10.00 1.24 27.51) = 97.318% kept
HB3 ASP- 83 - HB2 ASP- 54 20.000% * 1.9817% (0.20 1.0 1.00 0.13 2.34) = 1.982% kept
HB3 ASP- 90 - HB2 ASP- 54 20.000% * 0.5731% (0.09 1.0 1.00 0.08 0.02) = 0.573%
HG3 MET 26 - HB2 ASP- 54 20.000% * 0.0786% (0.05 1.0 1.00 0.02 0.02) = 0.079%
QB ASP- 15 - HB2 ASP- 54 20.000% * 0.0486% (0.03 1.0 1.00 0.02 0.02) = 0.049%
Peak 989 (4.85, 4.85, 53.84 ppm):
1 diagonal assignment:
* HA ASP- 54 - HA ASP- 54 (0.75) kept
Peak 990 (4.96, 4.96, 54.16 ppm):
1 diagonal assignment:
* HA ASP- 6 - HA ASP- 6 (0.92) kept
Peak 991 (2.61, 4.96, 54.16 ppm):
10 chemical-shift based assignments, quality = 0.761, support = 3.67, residual support = 40.1:
O T HB3 ASP- 6 - HA ASP- 6 10.000% * 63.8059% (0.92 10.0 10.00 3.89 41.57) = 63.806% kept
T HB3 TYR 5 - HA ASP- 6 10.000% * 31.0577% (0.45 1.0 10.00 3.64 42.14) = 31.058% kept
HB3 ASP- 75 - HA ASP- 6 10.000% * 3.8114% (0.82 1.0 1.00 1.33 11.92) = 3.811% kept
HB3 HIS 80 - HA ASP- 6 10.000% * 1.1090% (0.66 1.0 1.00 0.48 0.02) = 1.109% kept
QE LYS+ 99 - HA ASP- 6 10.000% * 0.0637% (0.91 1.0 1.00 0.02 0.02) = 0.064%
QB ASN 29 - HA ASP- 6 10.000% * 0.0632% (0.91 1.0 1.00 0.02 0.02) = 0.063%
HB3 ASP- 93 - HA ASP- 6 10.000% * 0.0413% (0.59 1.0 1.00 0.02 0.02) = 0.041%
HB3 ASP- 70 - HA ASP- 6 10.000% * 0.0177% (0.25 1.0 1.00 0.02 0.02) = 0.018%
QB MET 102 - HA ASP- 6 10.000% * 0.0159% (0.23 1.0 1.00 0.02 0.02) = 0.016%
HE3 LYS+ 32 - HA ASP- 6 10.000% * 0.0142% (0.20 1.0 1.00 0.02 0.02) = 0.014%
Peak 992 (2.77, 4.96, 54.16 ppm):
3 chemical-shift based assignments, quality = 0.906, support = 3.48, residual support = 40.0:
O T HB2 ASP- 6 - HA ASP- 6 33.333% * 96.1565% (0.91 10.0 10.00 3.59 41.57) = 96.157% kept
QB ASN 88 - HA ASP- 6 33.333% * 1.9975% (0.92 1.0 1.00 0.41 0.02) = 1.998% kept
HG2 GLU- 36 - HA ASP- 6 33.333% * 1.8459% (0.48 1.0 1.00 0.73 0.02) = 1.846% kept
Peak 993 (2.78, 2.78, 40.90 ppm):
1 diagonal assignment:
* HB2 ASP- 6 - HB2 ASP- 6 (1.00) kept
Peak 994 (2.61, 2.61, 40.90 ppm):
2 diagonal assignments:
* HB3 ASP- 6 - HB3 ASP- 6 (1.00) kept
HB3 TYR 5 - HB3 TYR 5 (0.15) kept
Peak 995 (2.48, 2.48, 41.22 ppm):
2 diagonal assignments:
* QB ASP- 15 - QB ASP- 15 (1.00) kept
HB3 ASP- 90 - HB3 ASP- 90 (0.65) kept
Peak 996 (4.63, 4.63, 54.49 ppm):
2 diagonal assignments:
* HA ASP- 15 - HA ASP- 15 (0.94) kept
HA ARG+ 47 - HA ARG+ 47 (0.26) kept
Peak 997 (2.92, 4.39, 57.40 ppm):
20 chemical-shift based assignments, quality = 0.759, support = 2.18, residual support = 27.2:
O T HB2 ASP- 30 - HA ASP- 30 5.000% * 40.2662% (0.92 10.0 10.00 2.93 35.20) = 40.266% kept
O T HB2 ASP- 70 - HA ASP- 70 5.000% * 29.6026% (0.68 10.0 10.00 2.75 43.42) = 29.603% kept
T HB2 ASP- 63 - HA ASP- 70 5.000% * 11.2539% (0.68 1.0 10.00 0.76 0.31) = 11.254% kept
T HB2 ASP- 30 - HA ASP- 70 5.000% * 10.5714% (0.68 1.0 10.00 0.71 1.26) = 10.571% kept
T HB3 PHE 16 - HA ASP- 70 5.000% * 2.4116% (0.66 1.0 10.00 0.17 0.02) = 2.412% kept
T HB2 ASP- 63 - HA ASP- 30 5.000% * 1.9796% (0.92 1.0 10.00 0.10 0.02) = 1.980% kept
HE3 LYS+ 33 - HA ASP- 30 5.000% * 1.3041% (0.52 1.0 1.00 1.14 3.64) = 1.304% kept
HE3 LYS+ 33 - HA ASP- 70 5.000% * 0.9603% (0.38 1.0 1.00 1.15 5.79) = 0.960%
T HB2 ASP- 70 - HA ASP- 30 5.000% * 0.4027% (0.92 1.0 10.00 0.02 1.26) = 0.403%
T HB3 PHE 16 - HA ASP- 30 5.000% * 0.3947% (0.90 1.0 10.00 0.02 0.02) = 0.395%
HE2 LYS+ 33 - HA ASP- 70 5.000% * 0.3662% (0.21 1.0 1.00 0.80 5.79) = 0.366%
HB2 PHE 51 - HA ASP- 70 5.000% * 0.1475% (0.10 1.0 1.00 0.65 0.67) = 0.147%
T HE3 LYS+ 58 - HA ASP- 30 5.000% * 0.1243% (0.28 1.0 10.00 0.02 0.02) = 0.124%
T HE3 LYS+ 58 - HA ASP- 70 5.000% * 0.0914% (0.21 1.0 10.00 0.02 4.38) = 0.091%
HD3 ARG+ 74 - HA ASP- 30 5.000% * 0.0361% (0.82 1.0 1.00 0.02 0.02) = 0.036%
HD3 ARG+ 74 - HA ASP- 70 5.000% * 0.0265% (0.61 1.0 1.00 0.02 0.02) = 0.027%
HB2 ASP- 54 - HA ASP- 30 5.000% * 0.0244% (0.56 1.0 1.00 0.02 0.02) = 0.024%
HB2 ASP- 54 - HA ASP- 70 5.000% * 0.0180% (0.41 1.0 1.00 0.02 3.43) = 0.018%
HE2 LYS+ 33 - HA ASP- 30 5.000% * 0.0124% (0.28 1.0 1.00 0.02 3.64) = 0.012%
HB2 PHE 51 - HA ASP- 30 5.000% * 0.0062% (0.14 1.0 1.00 0.02 0.02) = 0.006%
Peak 998 (2.50, 4.39, 57.40 ppm):
12 chemical-shift based assignments, quality = 0.657, support = 2.95, residual support = 34.7:
O HB3 ASP- 30 - HA ASP- 30 8.333% * 98.4456% (0.67 10.0 3.00 35.20) = 98.446% kept
HB3 ASP- 63 - HA ASP- 70 8.333% * 0.7008% (0.54 1.0 0.18 0.31) = 0.701%
HB3 ASP- 30 - HA ASP- 70 8.333% * 0.4703% (0.49 1.0 0.13 1.26) = 0.470%
HB3 ASP- 63 - HA ASP- 30 8.333% * 0.1086% (0.74 1.0 0.02 0.02) = 0.109%
QB ASP- 15 - HA ASP- 30 8.333% * 0.0713% (0.48 1.0 0.02 0.02) = 0.071%
QB ASP- 15 - HA ASP- 70 8.333% * 0.0524% (0.36 1.0 0.02 0.02) = 0.052%
HB3 ASP- 54 - HA ASP- 30 8.333% * 0.0418% (0.28 1.0 0.02 0.02) = 0.042%
HB3 ASP- 54 - HA ASP- 70 8.333% * 0.0308% (0.21 1.0 0.02 3.43) = 0.031%
HB3 ASP- 90 - HA ASP- 30 8.333% * 0.0268% (0.18 1.0 0.02 0.02) = 0.027%
HB3 ASP- 90 - HA ASP- 70 8.333% * 0.0197% (0.13 1.0 0.02 0.02) = 0.020%
QB MET 96 - HA ASP- 30 8.333% * 0.0183% (0.12 1.0 0.02 0.02) = 0.018%
QB MET 96 - HA ASP- 70 8.333% * 0.0135% (0.09 1.0 0.02 0.02) = 0.013%
Peak 1000 (2.56, 2.56, 40.90 ppm):
1 diagonal assignment:
* HB3 ASP- 44 - HB3 ASP- 44 (0.89) kept
Peak 1001 (4.47, 4.47, 56.10 ppm):
1 diagonal assignment:
* HA ASP- 44 - HA ASP- 44 (0.84) kept
Peak 1002 (2.40, 2.40, 40.57 ppm):
1 diagonal assignment:
* HB3 ASP- 55 - HB3 ASP- 55 (0.94) kept
Peak 1003 (2.96, 2.96, 40.57 ppm):
1 diagonal assignment:
* HB2 ASP- 55 - HB2 ASP- 55 (0.94) kept
Peak 1004 (4.32, 2.40, 40.57 ppm):
9 chemical-shift based assignments, quality = 0.923, support = 2.11, residual support = 24.6:
O HA ASP- 55 - HB3 ASP- 55 11.111% * 99.5670% (0.93 10.0 2.11 24.72) = 99.567% kept
HA SER 95 - HB3 ASP- 55 11.111% * 0.0985% (0.92 1.0 0.02 0.02) = 0.098%
HA ASP- 75 - HB3 ASP- 55 11.111% * 0.0871% (0.81 1.0 0.02 0.02) = 0.087%
HA VAL 82 - HB3 ASP- 55 11.111% * 0.0839% (0.78 1.0 0.02 0.02) = 0.084%
HA LYS+ 69 - HB3 ASP- 55 11.111% * 0.0450% (0.42 1.0 0.02 0.02) = 0.045%
HA LYS+ 66 - HB3 ASP- 55 11.111% * 0.0377% (0.35 1.0 0.02 0.02) = 0.038%
HB2 SER 27 - HB3 ASP- 55 11.111% * 0.0343% (0.32 1.0 0.02 0.02) = 0.034%
HA ASN 29 - HB3 ASP- 55 11.111% * 0.0310% (0.29 1.0 0.02 0.25) = 0.031%
HA LYS+ 109 - HB3 ASP- 55 11.111% * 0.0155% (0.14 1.0 0.02 0.02) = 0.015%
Peak 1005 (4.32, 2.96, 40.57 ppm):
9 chemical-shift based assignments, quality = 0.913, support = 2.67, residual support = 24.6:
O HA ASP- 55 - HB2 ASP- 55 11.111% * 99.5237% (0.92 10.0 2.69 24.72) = 99.524% kept
HA SER 95 - HB2 ASP- 55 11.111% * 0.1006% (0.93 1.0 0.02 0.02) = 0.101%
HA ASP- 75 - HB2 ASP- 55 11.111% * 0.0995% (0.92 1.0 0.02 0.02) = 0.100%
HA LYS+ 69 - HB2 ASP- 55 11.111% * 0.0657% (0.61 1.0 0.02 0.02) = 0.066%
HA VAL 82 - HB2 ASP- 55 11.111% * 0.0657% (0.61 1.0 0.02 0.02) = 0.066%
HA LYS+ 66 - HB2 ASP- 55 11.111% * 0.0575% (0.53 1.0 0.02 0.02) = 0.057%
HA ASN 29 - HB2 ASP- 55 11.111% * 0.0494% (0.46 1.0 0.02 0.25) = 0.049%
HB2 SER 27 - HB2 ASP- 55 11.111% * 0.0201% (0.19 1.0 0.02 0.02) = 0.020%
HA ALA 65 - HB2 ASP- 55 11.111% * 0.0178% (0.16 1.0 0.02 0.02) = 0.018%
Peak 1006 (4.32, 4.32, 56.10 ppm):
3 diagonal assignments:
* HA ASP- 55 - HA ASP- 55 (1.00) kept
HA LYS+ 66 - HA LYS+ 66 (0.17) kept
HA ASN 29 - HA ASN 29 (0.09) kept
Peak 1007 (4.70, 4.70, 53.84 ppm):
2 diagonal assignments:
* HA ASP- 63 - HA ASP- 63 (0.97) kept
HA ASN 88 - HA ASN 88 (0.19) kept
Peak 1008 (2.50, 4.70, 53.84 ppm):
10 chemical-shift based assignments, quality = 0.894, support = 3.4, residual support = 19.3:
O HB3 ASP- 63 - HA ASP- 63 10.000% * 96.9176% (0.90 10.0 3.48 19.91) = 96.918% kept
HB3 ASP- 30 - HA ASP- 63 10.000% * 2.9456% (0.84 1.0 0.65 0.02) = 2.946% kept
QB ASP- 15 - HA ASP- 63 10.000% * 0.0394% (0.36 1.0 0.02 0.02) = 0.039%
QB MET 96 - HA ASP- 63 10.000% * 0.0234% (0.22 1.0 0.02 0.02) = 0.023%
HB3 ASP- 54 - HA ASP- 63 10.000% * 0.0208% (0.19 1.0 0.02 0.02) = 0.021%
HB3 ASP- 63 - HA ASN 88 10.000% * 0.0190% (0.18 1.0 0.02 0.02) = 0.019%
HB3 ASP- 30 - HA ASN 88 10.000% * 0.0179% (0.17 1.0 0.02 0.02) = 0.018%
QB ASP- 15 - HA ASN 88 10.000% * 0.0077% (0.07 1.0 0.02 0.13) = 0.008%
QB MET 96 - HA ASN 88 10.000% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005%
HB3 ASP- 54 - HA ASN 88 10.000% * 0.0041% (0.04 1.0 0.02 0.02) = 0.004%
Peak 1009 (2.91, 4.70, 53.84 ppm):
18 chemical-shift based assignments, quality = 0.891, support = 3.12, residual support = 19.4:
O HB2 ASP- 63 - HA ASP- 63 5.556% * 97.3224% (0.90 10.0 3.19 19.91) = 97.322% kept
HB2 ASP- 30 - HA ASP- 63 5.556% * 2.0467% (0.90 1.0 0.42 0.02) = 2.047% kept
HD3 ARG+ 74 - HA ASP- 63 5.556% * 0.1052% (0.97 1.0 0.02 0.02) = 0.105%
HB2 ASP- 70 - HA ASP- 63 5.556% * 0.0973% (0.90 1.0 0.02 0.31) = 0.097%
HB2 ASP- 54 - HA ASP- 63 5.556% * 0.0881% (0.81 1.0 0.02 0.02) = 0.088%
HB3 PHE 16 - HA ASP- 63 5.556% * 0.0881% (0.81 1.0 0.02 0.02) = 0.088%
HE3 LYS+ 33 - HA ASP- 63 5.556% * 0.0844% (0.78 1.0 0.02 0.02) = 0.084%
HD3 ARG+ 74 - HA ASN 88 5.556% * 0.0206% (0.19 1.0 0.02 0.02) = 0.021%
HB2 ASP- 30 - HA ASN 88 5.556% * 0.0191% (0.18 1.0 0.02 0.02) = 0.019%
HB2 ASP- 63 - HA ASN 88 5.556% * 0.0191% (0.18 1.0 0.02 0.02) = 0.019%
HB2 ASP- 70 - HA ASN 88 5.556% * 0.0191% (0.18 1.0 0.02 0.02) = 0.019%
HB2 ASP- 54 - HA ASN 88 5.556% * 0.0173% (0.16 1.0 0.02 0.02) = 0.017%
HB3 PHE 16 - HA ASN 88 5.556% * 0.0173% (0.16 1.0 0.02 0.02) = 0.017%
HE3 LYS+ 33 - HA ASN 88 5.556% * 0.0166% (0.15 1.0 0.02 0.02) = 0.017%
HE2 LYS+ 33 - HA ASP- 63 5.556% * 0.0163% (0.15 1.0 0.02 0.02) = 0.016%
HE3 LYS+ 58 - HA ASP- 63 5.556% * 0.0163% (0.15 1.0 0.02 0.02) = 0.016%
HE2 LYS+ 33 - HA ASN 88 5.556% * 0.0032% (0.03 1.0 0.02 0.02) = 0.003%
HE3 LYS+ 58 - HA ASN 88 5.556% * 0.0032% (0.03 1.0 0.02 1.03) = 0.003%
Peak 1010 (2.92, 2.92, 40.25 ppm):
4 diagonal assignments:
HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept
* HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept
HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept
HB3 PHE 16 - HB3 PHE 16 (0.19) kept
Peak 1011 (2.50, 2.50, 40.25 ppm):
2 diagonal assignments:
* HB3 ASP- 63 - HB3 ASP- 63 (0.75) kept
HB3 ASP- 30 - HB3 ASP- 30 (0.74) kept
Peak 1012 (2.92, 2.92, 40.25 ppm):
4 diagonal assignments:
HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept
* HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept
HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept
HB3 PHE 16 - HB3 PHE 16 (0.19) kept
Peak 1013 (2.63, 2.63, 40.25 ppm):
1 diagonal assignment:
* HB3 ASP- 70 - HB3 ASP- 70 (0.75) kept
Peak 1014 (4.39, 2.63, 40.25 ppm):
9 chemical-shift based assignments, quality = 0.746, support = 3.18, residual support = 42.1:
O T HA ASP- 70 - HB3 ASP- 70 11.111% * 96.9792% (0.75 10.0 10.00 3.26 43.42) = 96.979% kept
HA ASP- 30 - HB3 ASP- 70 11.111% * 2.6717% (0.75 1.0 1.00 0.55 1.26) = 2.672% kept
HA ARG+ 110 - HB3 ASP- 70 11.111% * 0.0878% (0.68 1.0 1.00 0.02 0.02) = 0.088%
HA LYS+ 58 - HB3 ASP- 70 11.111% * 0.0748% (0.58 1.0 1.00 0.02 4.38) = 0.075%
HA GLN 56 - HB3 ASP- 70 11.111% * 0.0554% (0.43 1.0 1.00 0.02 0.02) = 0.055%
HA1 GLY 59 - HB3 ASP- 70 11.111% * 0.0515% (0.40 1.0 1.00 0.02 0.02) = 0.051%
HA VAL 4 - HB3 ASP- 70 11.111% * 0.0402% (0.31 1.0 1.00 0.02 0.46) = 0.040%
HB THR 42 - HB3 ASP- 70 11.111% * 0.0244% (0.19 1.0 1.00 0.02 0.02) = 0.024%
HA SER 113 - HB3 ASP- 70 11.111% * 0.0151% (0.12 1.0 1.00 0.02 0.02) = 0.015%
Peak 1015 (4.39, 4.39, 57.08 ppm):
1 diagonal assignment:
* HA ASP- 70 - HA ASP- 70 (0.76) kept
Peak 1016 (4.33, 4.33, 56.75 ppm):
1 diagonal assignment:
* HA ASP- 75 - HA ASP- 75 (0.98) kept
Peak 1017 (2.67, 2.67, 42.84 ppm):
1 diagonal assignment:
* HB2 ASP- 75 - HB2 ASP- 75 (0.78) kept
Peak 1018 (2.60, 2.60, 42.84 ppm):
1 diagonal assignment:
* HB3 ASP- 75 - HB3 ASP- 75 (0.78) kept
Peak 1019 (2.87, 2.87, 41.54 ppm):
1 diagonal assignment:
* HB2 ASP- 83 - HB2 ASP- 83 (0.76) kept
Peak 1020 (2.45, 2.45, 41.54 ppm):
3 diagonal assignments:
* HB3 ASP- 83 - HB3 ASP- 83 (0.77) kept
HB3 ASP- 90 - HB3 ASP- 90 (0.05) kept
HB3 ASP- 54 - HB3 ASP- 54 (0.04) kept
Peak 1021 (4.87, 4.87, 53.19 ppm):
1 diagonal assignment:
* HA ASP- 83 - HA ASP- 83 (0.65) kept
Peak 1022 (2.86, 4.87, 53.19 ppm):
2 chemical-shift based assignments, quality = 0.481, support = 2.71, residual support = 34.1:
O T HB2 ASP- 83 - HA ASP- 83 50.000% * 99.9617% (0.48 10.0 10.00 2.71 34.08) = 99.962% kept
HB3 TYR 100 - HA ASP- 83 50.000% * 0.0383% (0.18 1.0 1.00 0.02 0.02) = 0.038%
Peak 1023 (2.43, 4.87, 53.19 ppm):
2 chemical-shift based assignments, quality = 0.383, support = 2.91, residual support = 32.9:
O T HB3 ASP- 83 - HA ASP- 83 50.000% * 96.5635% (0.38 10.0 10.00 3.00 34.08) = 96.564% kept
HG3 MET 26 - HA ASP- 83 50.000% * 3.4365% (0.61 1.0 1.00 0.44 0.02) = 3.436% kept
Peak 1025 (2.55, 2.55, 41.22 ppm):
1 diagonal assignment:
* HB2 ASP- 90 - HB2 ASP- 90 (0.92) kept
Peak 1026 (2.47, 2.47, 41.22 ppm):
3 diagonal assignments:
* HB3 ASP- 90 - HB3 ASP- 90 (0.92) kept
QB ASP- 15 - QB ASP- 15 (0.64) kept
HB3 ASP- 83 - HB3 ASP- 83 (0.08) kept
Peak 1027 (4.49, 4.49, 54.81 ppm):
1 diagonal assignment:
* HA ASP- 90 - HA ASP- 90 (0.88) kept
Peak 1028 (2.47, 4.49, 54.81 ppm):
4 chemical-shift based assignments, quality = 0.853, support = 2.19, residual support = 22.0:
O T HB3 ASP- 90 - HA ASP- 90 25.000% * 87.2517% (0.88 10.0 10.00 2.46 25.19) = 87.252% kept
T QB ASP- 15 - HA ASP- 90 25.000% * 12.3665% (0.70 1.0 10.00 0.35 0.02) = 12.367% kept
T HB3 ASP- 83 - HA ASP- 90 25.000% * 0.2976% (0.30 1.0 10.00 0.02 0.02) = 0.298%
HB3 ASP- 54 - HA ASP- 90 25.000% * 0.0842% (0.85 1.0 1.00 0.02 0.02) = 0.084%
Peak 1029 (2.55, 4.49, 54.81 ppm):
3 chemical-shift based assignments, quality = 0.843, support = 2.49, residual support = 19.3:
O T HB2 ASP- 90 - HA ASP- 90 33.333% * 76.1274% (0.88 10.0 10.00 3.04 25.19) = 76.127% kept
T HB3 ASP- 44 - HA ASP- 90 33.333% * 23.8440% (0.73 1.0 10.00 0.75 0.48) = 23.844% kept
QB MET 96 - HA ASP- 90 33.333% * 0.0286% (0.33 1.0 1.00 0.02 0.02) = 0.029%
Peak 1030 (4.51, 4.51, 54.16 ppm):
2 diagonal assignments:
* HA ASP- 93 - HA ASP- 93 (0.80) kept
HA LYS+ 20 - HA LYS+ 20 (0.05) kept
Peak 1031 (2.70, 4.51, 54.16 ppm):
6 chemical-shift based assignments, quality = 0.782, support = 2.88, residual support = 24.4:
O T HB2 ASP- 93 - HA ASP- 93 16.667% * 96.8003% (0.79 10.0 10.00 2.96 25.19) = 96.800% kept
HB2 ASP- 44 - HA ASP- 93 16.667% * 2.8383% (0.64 1.0 1.00 0.73 0.22) = 2.838% kept
T HB2 ASP- 93 - HA LYS+ 20 16.667% * 0.2517% (0.21 1.0 10.00 0.02 0.68) = 0.252%
HB3 PHE 51 - HA ASP- 93 16.667% * 0.0709% (0.58 1.0 1.00 0.02 0.02) = 0.071%
HB2 ASP- 44 - HA LYS+ 20 16.667% * 0.0203% (0.17 1.0 1.00 0.02 0.02) = 0.020%
HB3 PHE 51 - HA LYS+ 20 16.667% * 0.0184% (0.15 1.0 1.00 0.02 0.02) = 0.018%
Peak 1032 (2.59, 4.51, 54.16 ppm):
16 chemical-shift based assignments, quality = 0.725, support = 2.76, residual support = 23.1:
O T HB3 ASP- 93 - HA ASP- 93 6.250% * 91.4869% (0.77 10.0 10.00 2.96 25.19) = 91.487% kept
T HB3 ASP- 93 - HA LYS+ 20 6.250% * 3.1980% (0.20 1.0 10.00 0.27 0.68) = 3.198% kept
HB3 TYR 5 - HA LYS+ 20 6.250% * 2.0760% (0.21 1.0 1.00 1.68 2.43) = 2.076% kept
QG MET 18 - HA ASP- 93 6.250% * 1.8641% (0.58 1.0 1.00 0.54 0.02) = 1.864% kept
HB3 HIS 80 - HA ASP- 93 6.250% * 0.9876% (0.74 1.0 1.00 0.23 0.02) = 0.988%
HB3 TYR 5 - HA ASP- 93 6.250% * 0.0948% (0.80 1.0 1.00 0.02 0.02) = 0.095%
HB3 ASP- 75 - HA ASP- 93 6.250% * 0.0724% (0.61 1.0 1.00 0.02 0.02) = 0.072%
HB3 ASP- 6 - HA ASP- 93 6.250% * 0.0461% (0.39 1.0 1.00 0.02 0.02) = 0.046%
QE LYS+ 99 - HA ASP- 93 6.250% * 0.0425% (0.36 1.0 1.00 0.02 0.02) = 0.043%
QB ASN 29 - HA ASP- 93 6.250% * 0.0390% (0.33 1.0 1.00 0.02 0.02) = 0.039%
HB3 HIS 80 - HA LYS+ 20 6.250% * 0.0228% (0.19 1.0 1.00 0.02 0.02) = 0.023%
HB3 ASP- 75 - HA LYS+ 20 6.250% * 0.0188% (0.16 1.0 1.00 0.02 0.02) = 0.019%
QG MET 18 - HA LYS+ 20 6.250% * 0.0179% (0.15 1.0 1.00 0.02 3.63) = 0.018%
HB3 ASP- 6 - HA LYS+ 20 6.250% * 0.0120% (0.10 1.0 1.00 0.02 0.74) = 0.012%
QE LYS+ 99 - HA LYS+ 20 6.250% * 0.0110% (0.09 1.0 1.00 0.02 0.02) = 0.011%
QB ASN 29 - HA LYS+ 20 6.250% * 0.0101% (0.09 1.0 1.00 0.02 0.02) = 0.010%
Peak 1033 (2.70, 2.70, 41.54 ppm):
1 diagonal assignment:
* HB2 ASP- 93 - HB2 ASP- 93 (0.96) kept
Peak 1034 (2.59, 2.59, 41.54 ppm):
1 diagonal assignment:
* HB3 ASP- 93 - HB3 ASP- 93 (0.96) kept
Peak 1035 (4.51, 4.51, 54.16 ppm):
2 diagonal assignments:
HA ASP- 93 - HA ASP- 93 (0.68) kept
* HA LYS+ 20 - HA LYS+ 20 (0.17) kept
Peak 1036 (5.38, 5.38, 54.81 ppm):
1 diagonal assignment:
* HA LYS+ 21 - HA LYS+ 21 (0.73) kept
Peak 1037 (1.35, 1.35, 38.31 ppm):
1 diagonal assignment:
* HB2 LYS+ 20 - HB2 LYS+ 20 (0.87) kept
Peak 1038 (1.12, 1.12, 38.31 ppm):
1 diagonal assignment:
* HB3 LYS+ 20 - HB3 LYS+ 20 (0.87) kept
Peak 1039 (1.48, 1.48, 34.75 ppm):
1 diagonal assignment:
* HB2 LYS+ 21 - HB2 LYS+ 21 (0.77) kept
Peak 1040 (1.31, 1.31, 34.75 ppm):
1 diagonal assignment:
* HB3 LYS+ 21 - HB3 LYS+ 21 (0.69) kept
Peak 1042 (1.30, 1.30, 25.04 ppm):
4 diagonal assignments:
QG LYS+ 92 - QG LYS+ 92 (0.46) kept
QG LYS+ 21 - QG LYS+ 21 (0.26) kept
* HG2 LYS+ 20 - HG2 LYS+ 20 (0.16) kept
QG LYS+ 99 - QG LYS+ 99 (0.02) kept
Peak 1043 (1.11, 1.11, 25.04 ppm):
1 diagonal assignment:
* HG3 LYS+ 20 - HG3 LYS+ 20 (0.81) kept
Peak 1044 (1.52, 1.52, 29.57 ppm):
3 diagonal assignments:
* QD LYS+ 21 - QD LYS+ 21 (0.79) kept
QD LYS+ 118 - QD LYS+ 118 (0.74) kept
QD LYS+ 32 - QD LYS+ 32 (0.21) kept
Peak 1045 (1.54, 1.54, 28.93 ppm):
1 diagonal assignment:
* HD3 LYS+ 20 - HD3 LYS+ 20 (1.00) kept
Peak 1046 (1.78, 1.78, 28.93 ppm):
1 diagonal assignment:
* HD2 LYS+ 20 - HD2 LYS+ 20 (1.00) kept
Peak 1047 (3.61, 3.61, 61.28 ppm):
1 diagonal assignment:
* HA LYS+ 32 - HA LYS+ 32 (0.97) kept
Peak 1048 (3.89, 3.89, 58.69 ppm):
2 diagonal assignments:
* HA LYS+ 33 - HA LYS+ 33 (0.83) kept
HA LEU 68 - HA LEU 68 (0.27) kept
Peak 1049 (4.12, 4.12, 58.69 ppm):
1 diagonal assignment:
* HA LYS+ 34 - HA LYS+ 34 (0.92) kept
Peak 1050 (1.85, 1.85, 32.48 ppm):
1 diagonal assignment:
* QB LYS+ 32 - QB LYS+ 32 (0.99) kept
Peak 1051 (1.97, 1.97, 31.84 ppm):
1 diagonal assignment:
* HB2 LYS+ 33 - HB2 LYS+ 33 (0.94) kept
Peak 1052 (1.90, 1.90, 31.84 ppm):
1 diagonal assignment:
* HB3 LYS+ 33 - HB3 LYS+ 33 (0.94) kept
Peak 1053 (2.12, 2.12, 32.16 ppm):
1 diagonal assignment:
* HB2 LYS+ 34 - HB2 LYS+ 34 (0.96) kept
Peak 1054 (2.01, 2.01, 32.16 ppm):
2 diagonal assignments:
* HB3 LYS+ 34 - HB3 LYS+ 34 (0.96) kept
QG MET 96 - QG MET 96 (0.01) kept
Peak 1055 (1.10, 1.10, 26.66 ppm):
1 diagonal assignment:
* HG3 LYS+ 32 - HG3 LYS+ 32 (0.97) kept
Peak 1056 (1.83, 1.83, 26.66 ppm):
1 diagonal assignment:
* HG2 LYS+ 32 - HG2 LYS+ 32 (0.97) kept
Peak 1057 (1.49, 1.49, 25.04 ppm):
1 diagonal assignment:
* QG LYS+ 33 - QG LYS+ 33 (0.81) kept
Peak 1058 (1.63, 1.63, 26.01 ppm):
1 diagonal assignment:
* HG2 LYS+ 34 - HG2 LYS+ 34 (0.88) kept
Peak 1059 (1.57, 1.57, 26.01 ppm):
1 diagonal assignment:
* HG3 LYS+ 34 - HG3 LYS+ 34 (0.88) kept
Peak 1060 (1.51, 1.51, 29.90 ppm):
3 diagonal assignments:
* QD LYS+ 32 - QD LYS+ 32 (1.00) kept
QD LYS+ 21 - QD LYS+ 21 (0.55) kept
QD LYS+ 118 - QD LYS+ 118 (0.15) kept
Peak 1061 (1.72, 1.72, 28.93 ppm):
2 diagonal assignments:
* HD2 LYS+ 33 - HD2 LYS+ 33 (0.92) kept
HD2 LYS+ 34 - HD2 LYS+ 34 (0.04) kept
Peak 1062 (1.62, 1.62, 28.93 ppm):
2 diagonal assignments:
* HD3 LYS+ 33 - HD3 LYS+ 33 (0.92) kept
HD3 LYS+ 34 - HD3 LYS+ 34 (0.85) kept
Peak 1063 (1.75, 1.75, 28.93 ppm):
2 diagonal assignments:
* HD2 LYS+ 34 - HD2 LYS+ 34 (0.92) kept
HD2 LYS+ 33 - HD2 LYS+ 33 (0.04) kept
Peak 1064 (1.63, 1.63, 28.93 ppm):
2 diagonal assignments:
* HD3 LYS+ 34 - HD3 LYS+ 34 (0.92) kept
HD3 LYS+ 33 - HD3 LYS+ 33 (0.85) kept
Peak 1065 (2.63, 2.63, 42.52 ppm):
2 diagonal assignments:
* HE3 LYS+ 32 - HE3 LYS+ 32 (0.84) kept
QE LYS+ 99 - QE LYS+ 99 (0.03) kept
Peak 1066 (2.98, 2.98, 42.52 ppm):
1 diagonal assignment:
* HE2 LYS+ 32 - HE2 LYS+ 32 (0.84) kept
Peak 1067 (2.90, 2.90, 42.52 ppm):
1 diagonal assignment:
* HE3 LYS+ 33 - HE3 LYS+ 33 (0.84) kept
Peak 1068 (3.06, 3.06, 42.52 ppm):
1 diagonal assignment:
* HE2 LYS+ 34 - HE2 LYS+ 34 (0.92) kept
Peak 1069 (2.94, 2.94, 42.52 ppm):
1 diagonal assignment:
* HE2 LYS+ 33 - HE2 LYS+ 33 (0.84) kept
Peak 1070 (4.38, 4.38, 55.13 ppm):
1 diagonal assignment:
* HA LYS+ 58 - HA LYS+ 58 (0.70) kept
Peak 1071 (3.02, 4.38, 55.13 ppm):
4 chemical-shift based assignments, quality = 0.66, support = 6.43, residual support = 202.9:
* T HE2 LYS+ 58 - HA LYS+ 58 25.000% * 92.9036% (0.70 10.00 6.83 215.91) = 92.904% kept
T HB2 ASP- 52 - HA LYS+ 58 25.000% * 7.0206% (0.10 10.00 1.12 32.97) = 7.021% kept
HB2 TYR 100 - HA LYS+ 58 25.000% * 0.0526% (0.40 1.00 0.02 0.02) = 0.053%
HD3 ARG+ 47 - HA LYS+ 58 25.000% * 0.0232% (0.18 1.00 0.02 1.81) = 0.023%
Peak 1073 (2.94, 4.38, 55.13 ppm):
11 chemical-shift based assignments, quality = 0.687, support = 5.31, residual support = 192.1:
* T HE3 LYS+ 58 - HA LYS+ 58 9.091% * 88.4574% (0.70 10.00 5.89 215.91) = 88.457% kept
HE2 LYS+ 33 - HA LYS+ 58 9.091% * 5.3343% (0.70 1.00 1.21 1.38) = 5.334% kept
HG2 MET 26 - HA LYS+ 58 9.091% * 2.4766% (0.51 1.00 0.77 0.55) = 2.477% kept
HB2 PHE 51 - HA LYS+ 58 9.091% * 2.4040% (0.65 1.00 0.59 43.03) = 2.404% kept
T HB3 PHE 16 - HA LYS+ 58 9.091% * 0.3637% (0.29 10.00 0.02 0.02) = 0.364%
T HB2 ASP- 63 - HA LYS+ 58 9.091% * 0.2730% (0.22 10.00 0.02 0.02) = 0.273%
T HB2 ASP- 70 - HA LYS+ 58 9.091% * 0.2730% (0.22 10.00 0.02 4.38) = 0.273%
T HB2 ASP- 30 - HA LYS+ 58 9.091% * 0.2730% (0.22 10.00 0.02 0.02) = 0.273%
HB3 TYR 107 - HA LYS+ 58 9.091% * 0.0793% (0.63 1.00 0.02 0.02) = 0.079%
HB2 ASP- 55 - HA LYS+ 58 9.091% * 0.0537% (0.43 1.00 0.02 0.02) = 0.054%
HD3 ARG+ 74 - HA LYS+ 58 9.091% * 0.0120% (0.10 1.00 0.02 1.22) = 0.012%
Peak 1074 (1.45, 1.45, 31.84 ppm):
1 diagonal assignment:
* HB3 LYS+ 58 - HB3 LYS+ 58 (0.81) kept
Peak 1075 (1.86, 1.86, 31.84 ppm):
1 diagonal assignment:
* HB2 LYS+ 58 - HB2 LYS+ 58 (0.81) kept
Peak 1076 (1.42, 1.42, 23.75 ppm):
1 diagonal assignment:
* HG2 LYS+ 58 - HG2 LYS+ 58 (0.95) kept
Peak 1077 (1.33, 1.33, 23.75 ppm):
1 diagonal assignment:
* HG3 LYS+ 58 - HG3 LYS+ 58 (0.95) kept
Peak 1078 (1.58, 1.58, 27.63 ppm):
2 diagonal assignments:
* QD LYS+ 58 - QD LYS+ 58 (0.92) kept
HG2 ARG+ 47 - HG2 ARG+ 47 (0.83) kept
Peak 1080 (3.02, 3.02, 41.54 ppm):
2 diagonal assignments:
* HE2 LYS+ 58 - HE2 LYS+ 58 (0.44) kept
HB2 ASP- 52 - HB2 ASP- 52 (0.01) kept
Peak 1081 (2.94, 2.94, 41.54 ppm):
1 diagonal assignment:
* HE3 LYS+ 58 - HE3 LYS+ 58 (0.44) kept
Peak 1082 (4.34, 4.34, 56.10 ppm):
3 diagonal assignments:
* HA LYS+ 66 - HA LYS+ 66 (0.85) kept
HA ASN 29 - HA ASN 29 (0.61) kept
HA ASP- 55 - HA ASP- 55 (0.20) kept
Peak 1084 (4.34, 4.34, 59.66 ppm):
2 diagonal assignments:
* HA LYS+ 69 - HA LYS+ 69 (0.81) kept
HA SER 95 - HA SER 95 (0.22) kept
Peak 1085 (1.55, 1.55, 33.45 ppm):
1 diagonal assignment:
* HB3 LYS+ 69 - HB3 LYS+ 69 (0.46) kept
Peak 1086 (1.88, 1.88, 33.45 ppm):
2 diagonal assignments:
HB VAL 39 - HB VAL 39 (0.75) kept
* HB2 LYS+ 69 - HB2 LYS+ 69 (0.22) kept
Peak 1087 (1.78, 1.78, 35.07 ppm):
2 diagonal assignments:
* HB3 LYS+ 66 - HB3 LYS+ 66 (0.94) kept
QB ARG+ 78 - QB ARG+ 78 (0.04) kept
Peak 1088 (1.91, 1.91, 35.07 ppm):
1 diagonal assignment:
* HB2 LYS+ 66 - HB2 LYS+ 66 (0.94) kept
Peak 1089 (1.42, 1.42, 26.34 ppm):
1 diagonal assignment:
* HG3 LYS+ 66 - HG3 LYS+ 66 (0.93) kept
Peak 1090 (1.53, 1.53, 26.34 ppm):
1 diagonal assignment:
* HG2 LYS+ 66 - HG2 LYS+ 66 (0.93) kept
Peak 1091 (1.56, 1.56, 29.90 ppm):
1 diagonal assignment:
* QD LYS+ 69 - QD LYS+ 69 (0.30) kept
Peak 1092 (1.60, 1.60, 29.90 ppm):
1 diagonal assignment:
* QD LYS+ 66 - QD LYS+ 66 (0.91) kept
Peak 1093 (3.08, 3.08, 38.31 ppm):
2 diagonal assignments:
* HB2 ASN 12 - HB2 ASN 12 (0.88) kept
HB2 TYR 107 - HB2 TYR 107 (0.06) kept
Peak 1094 (0.12, 3.42, 56.10 ppm):
1 chemical-shift based assignment, quality = 0.672, support = 6.9, residual support = 248.5:
T QD2 LEU 57 - HA LEU 57 100.000% *100.0000% (0.67 10.00 6.90 248.52) = 100.000% kept
Peak 1095 (1.43, 3.42, 56.10 ppm):
8 chemical-shift based assignments, quality = 0.63, support = 6.2, residual support = 145.9:
HB3 LYS+ 58 - HA LEU 57 12.500% * 55.9103% (0.68 6.73 148.96) = 55.910% kept
HG2 LYS+ 58 - HA LEU 57 12.500% * 41.9815% (0.60 5.75 148.96) = 41.982% kept
QG2 THR 10 - HA LEU 57 12.500% * 1.5587% (0.10 1.32 7.03) = 1.559% kept
QB ALA 13 - HA LEU 57 12.500% * 0.1591% (0.65 0.02 0.02) = 0.159%
HG3 LYS+ 66 - HA LEU 57 12.500% * 0.1222% (0.50 0.02 0.02) = 0.122%
HG13 ILE 9 - HA LEU 57 12.500% * 0.1156% (0.47 0.02 0.22) = 0.116%
HG2 ARG+ 78 - HA LEU 57 12.500% * 0.0952% (0.39 0.02 0.02) = 0.095%
QB ALA 65 - HA LEU 57 12.500% * 0.0574% (0.23 0.02 0.02) = 0.057%
Peak 1096 (5.13, 3.42, 56.10 ppm):
4 chemical-shift based assignments, quality = 0.581, support = 7.97, residual support = 102.5:
T HA PHE 51 - HA LEU 57 25.000% * 91.5048% (0.60 10.00 8.60 111.98) = 91.505% kept
HA THR 11 - HA LEU 57 25.000% * 6.1111% (0.52 1.00 1.52 1.30) = 6.111% kept
HA MET 46 - HA LEU 57 25.000% * 1.3902% (0.31 1.00 0.59 0.47) = 1.390% kept
HA LEU 7 - HA LEU 57 25.000% * 0.9938% (0.21 1.00 0.61 0.02) = 0.994%
Peak 1097 (1.12, 2.19, 39.93 ppm):
9 chemical-shift based assignments, quality = 0.819, support = 5.4, residual support = 133.8:
O T HB3 LEU 68 - HB2 LEU 68 11.111% * 90.2618% (0.84 10.0 10.00 5.86 148.15) = 90.262% kept
QG2 THR 10 - HB2 LEU 68 11.111% * 4.7075% (0.82 1.0 1.00 1.07 0.60) = 4.708% kept
QG2 THR 11 - HB2 LEU 68 11.111% * 3.3724% (0.38 1.0 1.00 1.63 1.73) = 3.372% kept
QG2 THR 14 - HB2 LEU 68 11.111% * 1.2936% (0.90 1.0 1.00 0.27 0.02) = 1.294% kept
HB3 LYS+ 20 - HB2 LEU 68 11.111% * 0.1004% (0.93 1.0 1.00 0.02 0.29) = 0.100%
QG2 THR 2 - HB2 LEU 68 11.111% * 0.0987% (0.92 1.0 1.00 0.02 0.02) = 0.099%
HG3 ARG+ 78 - HB2 LEU 68 11.111% * 0.0903% (0.84 1.0 1.00 0.02 0.02) = 0.090%
HG3 LYS+ 20 - HB2 LEU 68 11.111% * 0.0530% (0.49 1.0 1.00 0.02 0.29) = 0.053%
HG3 LYS+ 32 - HB2 LEU 68 11.111% * 0.0224% (0.21 1.0 1.00 0.02 0.02) = 0.022%
Peak 1098 (1.60, 1.13, 39.93 ppm):
12 chemical-shift based assignments, quality = 0.652, support = 0.862, residual support = 2.71:
T HB VAL 73 - HB3 LEU 68 8.333% * 28.6347% (0.26 10.00 0.51 2.10) = 28.635% kept
QD LYS+ 66 - HB3 LEU 68 8.333% * 26.9605% (0.92 1.00 1.36 7.10) = 26.960% kept
HB3 LEU 37 - HB3 LEU 68 8.333% * 17.8356% (0.90 1.00 0.92 0.55) = 17.836% kept
HB3 GLN 49 - HB3 LEU 68 8.333% * 15.0216% (0.90 1.00 0.77 0.38) = 15.022% kept
HB3 LYS+ 58 - HB3 LEU 68 8.333% * 5.9622% (0.32 1.00 0.86 0.39) = 5.962% kept
QD LYS+ 58 - HB3 LEU 68 8.333% * 3.0167% (0.38 1.00 0.36 0.39) = 3.017% kept
HG3 LYS+ 34 - HB3 LEU 68 8.333% * 1.7682% (0.23 1.00 0.35 0.02) = 1.768% kept
HB2 LEU 57 - HB3 LEU 68 8.333% * 0.2447% (0.57 1.00 0.02 0.02) = 0.245%
QB ARG+ 115 - HB3 LEU 68 8.333% * 0.2122% (0.49 1.00 0.02 0.02) = 0.212%
HG2 ARG+ 47 - HB3 LEU 68 8.333% * 0.1809% (0.42 1.00 0.02 0.02) = 0.181%
HD3 LYS+ 33 - HB3 LEU 68 8.333% * 0.1006% (0.23 1.00 0.02 0.02) = 0.101%
HD3 LYS+ 34 - HB3 LEU 68 8.333% * 0.0622% (0.14 1.00 0.02 0.02) = 0.062%
Peak 1099 (1.60, 2.19, 39.93 ppm):
12 chemical-shift based assignments, quality = 0.738, support = 0.966, residual support = 2.93:
QD LYS+ 66 - HB2 LEU 68 8.333% * 34.6385% (0.92 1.26 7.10) = 34.639% kept
HB3 LEU 37 - HB2 LEU 68 8.333% * 19.0648% (0.90 0.70 0.55) = 19.065% kept
HB3 GLN 49 - HB2 LEU 68 8.333% * 19.0523% (0.90 0.70 0.38) = 19.052% kept
HB VAL 73 - HB2 LEU 68 8.333% * 11.4269% (0.26 1.46 2.10) = 11.427% kept
HB3 LYS+ 58 - HB2 LEU 68 8.333% * 8.5167% (0.32 0.88 0.39) = 8.517% kept
QD LYS+ 58 - HB2 LEU 68 8.333% * 3.9032% (0.38 0.34 0.39) = 3.903% kept
HG3 LYS+ 34 - HB2 LEU 68 8.333% * 2.2819% (0.23 0.33 0.02) = 2.282% kept
HB2 LEU 57 - HB2 LEU 68 8.333% * 0.3409% (0.57 0.02 0.02) = 0.341%
QB ARG+ 115 - HB2 LEU 68 8.333% * 0.2957% (0.49 0.02 0.02) = 0.296%
HG2 ARG+ 47 - HB2 LEU 68 8.333% * 0.2520% (0.42 0.02 0.02) = 0.252%
HD3 LYS+ 33 - HB2 LEU 68 8.333% * 0.1402% (0.23 0.02 0.02) = 0.140%
HD3 LYS+ 34 - HB2 LEU 68 8.333% * 0.0867% (0.14 0.02 0.02) = 0.087%
Peak 1100 (1.60, 2.19, 26.01 ppm):
12 chemical-shift based assignments, quality = 0.474, support = 0.915, residual support = 2.79:
QD LYS+ 66 - HG LEU 68 8.333% * 32.9580% (0.60 1.21 7.10) = 32.958% kept
HB3 LEU 37 - HG LEU 68 8.333% * 20.8616% (0.59 0.77 0.55) = 20.862% kept
HB3 GLN 49 - HG LEU 68 8.333% * 17.5145% (0.59 0.65 0.38) = 17.514% kept
HB VAL 73 - HG LEU 68 8.333% * 10.8878% (0.17 1.40 2.10) = 10.888% kept
HB3 LYS+ 58 - HG LEU 68 8.333% * 6.4874% (0.21 0.68 0.39) = 6.487% kept
HD3 LYS+ 33 - HG LEU 68 8.333% * 3.7199% (0.15 0.53 0.02) = 3.720% kept
HG3 LYS+ 34 - HG LEU 68 8.333% * 3.3708% (0.15 0.48 0.02) = 3.371% kept
QD LYS+ 58 - HG LEU 68 8.333% * 3.2317% (0.25 0.28 0.39) = 3.232% kept
HB2 LEU 57 - HG LEU 68 8.333% * 0.3385% (0.37 0.02 0.02) = 0.338%
QB ARG+ 115 - HG LEU 68 8.333% * 0.2936% (0.32 0.02 0.02) = 0.294%
HG2 ARG+ 47 - HG LEU 68 8.333% * 0.2502% (0.27 0.02 0.02) = 0.250%
HD3 LYS+ 34 - HG LEU 68 8.333% * 0.0861% (0.09 0.02 0.02) = 0.086%
Peak 1102 (6.43, 2.19, 39.93 ppm):
1 chemical-shift based assignment, quality = 0.714, support = 5.32, residual support = 38.7:
T QE TYR 5 - HB2 LEU 68 100.000% *100.0000% (0.71 10.00 5.32 38.68) = 100.000% kept
Peak 1103 (6.70, 2.19, 39.93 ppm):
2 chemical-shift based assignments, quality = 0.525, support = 5.47, residual support = 38.4:
T QD TYR 5 - HB2 LEU 68 50.000% * 99.3484% (0.53 10.00 5.51 38.68) = 99.348% kept
QD PHE 51 - HB2 LEU 68 50.000% * 0.6516% (0.26 1.00 0.27 0.02) = 0.652%
Peak 1105 (6.43, 1.13, 39.93 ppm):
1 chemical-shift based assignment, quality = 0.714, support = 5.28, residual support = 38.7:
T QE TYR 5 - HB3 LEU 68 100.000% *100.0000% (0.71 10.00 5.28 38.68) = 100.000% kept
Peak 1106 (6.70, 1.13, 39.93 ppm):
2 chemical-shift based assignments, quality = 0.743, support = 5.07, residual support = 38.4:
T QD TYR 5 - HB3 LEU 68 50.000% * 99.2986% (0.75 10.00 5.11 38.68) = 99.299% kept
QD PHE 51 - HB3 LEU 68 50.000% * 0.7014% (0.45 1.00 0.23 0.02) = 0.701%
Peak 1107 (8.47, 1.13, 39.93 ppm):
5 chemical-shift based assignments, quality = 0.513, support = 5.64, residual support = 65.0:
HN LYS+ 69 - HB3 LEU 68 20.000% * 42.3954% (0.60 1.0 6.83 34.48) = 42.395% kept
O HN LEU 68 - HB3 LEU 68 20.000% * 33.5923% (0.16 10.0 6.79 148.15) = 33.592% kept
HN GLU- 89 - HB3 LEU 68 20.000% * 20.4897% (0.93 1.0 2.14 3.18) = 20.490% kept
HN GLU- 60 - HB3 LEU 68 20.000% * 2.0696% (0.18 1.0 1.09 0.31) = 2.070% kept
HN ASP- 15 - HB3 LEU 68 20.000% * 1.4529% (0.49 1.0 0.29 0.02) = 1.453% kept
Peak 1108 (8.46, 2.19, 39.93 ppm):
3 chemical-shift based assignments, quality = 0.841, support = 5.99, residual support = 28.2:
HN LYS+ 69 - HB2 LEU 68 33.333% * 79.8362% (0.84 7.08 34.48) = 79.836% kept
HN GLU- 89 - HB2 LEU 68 33.333% * 19.9624% (0.86 1.72 3.18) = 19.962% kept
HN ASP- 15 - HB2 LEU 68 33.333% * 0.2014% (0.75 0.02 0.02) = 0.201%
Peak 1109 (8.47, 3.87, 58.37 ppm):
6 chemical-shift based assignments, quality = 0.295, support = 6.17, residual support = 78.3:
O HN LEU 68 - HA LEU 68 16.667% * 42.6427% (0.26 10.0 6.63 148.15) = 42.643% kept
O HN LYS+ 69 - HA LEU 68 16.667% * 42.6427% (0.26 10.0 7.15 34.48) = 42.643% kept
HN GLU- 89 - HA LEU 68 16.667% * 11.3647% (0.60 1.0 2.31 3.18) = 11.365% kept
HN GLU- 60 - HA LEU 68 16.667% * 2.1675% (0.28 1.0 0.93 0.31) = 2.167% kept
HN ASN 12 - HA LEU 68 16.667% * 1.1510% (0.15 1.0 0.91 6.42) = 1.151% kept
HN ASP- 15 - HA LEU 68 16.667% * 0.0316% (0.19 1.0 0.02 0.02) = 0.032%
Peak 1111 (8.48, 0.85, 26.01 ppm):
18 chemical-shift based assignments, quality = 0.516, support = 4.96, residual support = 71.8:
HN LEU 68 - QD1 LEU 68 5.556% * 43.9740% (0.61 6.74 148.15) = 43.974% kept
HN GLU- 89 - QD1 LEU 68 5.556% * 19.2919% (0.65 2.77 3.18) = 19.292% kept
HN LYS+ 69 - QD1 LEU 68 5.556% * 15.5710% (0.20 7.32 34.48) = 15.571% kept
HN ASN 12 - QD1 LEU 68 5.556% * 8.5588% (0.41 1.94 6.42) = 8.559% kept
HN GLU- 60 - QD1 LEU 68 5.556% * 8.4147% (0.65 1.21 0.31) = 8.415% kept
HN GLU- 60 - QD1 LEU 7 5.556% * 2.0422% (0.10 1.93 4.07) = 2.042% kept
HN GLU- 60 - QD1 LEU 50 5.556% * 1.6396% (0.14 1.08 2.68) = 1.640% kept
HN LEU 68 - QD1 LEU 50 5.556% * 0.3482% (0.13 0.25 0.80) = 0.348%
HN GLU- 89 - QD1 LEU 50 5.556% * 0.0302% (0.14 0.02 0.02) = 0.030%
HN ASP- 15 - QD1 LEU 68 5.556% * 0.0291% (0.14 0.02 0.02) = 0.029%
HN GLU- 89 - QD1 LEU 7 5.556% * 0.0212% (0.10 0.02 0.02) = 0.021%
HN LEU 68 - QD1 LEU 7 5.556% * 0.0199% (0.09 0.02 0.48) = 0.020%
HN ASN 12 - QD1 LEU 50 5.556% * 0.0192% (0.09 0.02 0.11) = 0.019%
HN ASN 12 - QD1 LEU 7 5.556% * 0.0135% (0.06 0.02 0.02) = 0.013%
HN LYS+ 69 - QD1 LEU 50 5.556% * 0.0093% (0.04 0.02 1.00) = 0.009%
HN LYS+ 69 - QD1 LEU 7 5.556% * 0.0065% (0.03 0.02 0.02) = 0.006%
HN ASP- 15 - QD1 LEU 50 5.556% * 0.0063% (0.03 0.02 0.02) = 0.006%
HN ASP- 15 - QD1 LEU 7 5.556% * 0.0044% (0.02 0.02 0.02) = 0.004%
Peak 1112 (8.49, 2.19, 26.01 ppm):
4 chemical-shift based assignments, quality = 0.489, support = 5.25, residual support = 103.3:
HN LEU 68 - HG LEU 68 25.000% * 69.0034% (0.53 6.91 148.15) = 69.003% kept
HN ASN 12 - HG LEU 68 25.000% * 11.0105% (0.42 1.39 6.42) = 11.011% kept
HN GLU- 60 - HG LEU 68 25.000% * 10.0129% (0.55 0.97 0.31) = 10.013% kept
HN GLU- 89 - HG LEU 68 25.000% * 9.9732% (0.23 2.31 3.18) = 9.973% kept
Peak 1113 (8.48, 0.59, 62.58 ppm):
6 chemical-shift based assignments, quality = 0.526, support = 5.93, residual support = 89.0:
HN LEU 68 - QD2 LEU 68 16.667% * 55.0076% (0.61 7.33 148.15) = 55.008% kept
HN LYS+ 69 - QD2 LEU 68 16.667% * 19.3909% (0.20 7.92 34.48) = 19.391% kept
HN GLU- 89 - QD2 LEU 68 16.667% * 14.6790% (0.65 1.83 3.18) = 14.679% kept
HN GLU- 60 - QD2 LEU 68 16.667% * 6.2076% (0.65 0.78 0.31) = 6.208% kept
HN ASN 12 - QD2 LEU 68 16.667% * 4.6814% (0.41 0.92 6.42) = 4.681% kept
HN ASP- 15 - QD2 LEU 68 16.667% * 0.0335% (0.14 0.02 0.02) = 0.034%
Peak 1114 (3.58, 2.19, 39.93 ppm):
4 chemical-shift based assignments, quality = 0.755, support = 4.39, residual support = 20.2:
T HA ALA 24 - HB2 LEU 68 25.000% * 89.3235% (0.78 10.00 4.58 21.68) = 89.324% kept
HA2 GLY 25 - HB2 LEU 68 25.000% * 9.4854% (0.53 1.00 3.13 8.92) = 9.485% kept
HD3 PRO 17 - HB2 LEU 68 25.000% * 1.1581% (0.71 1.00 0.28 0.24) = 1.158% kept
HA LYS+ 32 - HB2 LEU 68 25.000% * 0.0330% (0.29 1.00 0.02 0.02) = 0.033%
Peak 1115 (3.59, 1.13, 39.93 ppm):
4 chemical-shift based assignments, quality = 0.861, support = 5.03, residual support = 20.0:
T HA ALA 24 - HB3 LEU 68 25.000% * 89.0941% (0.90 10.00 5.29 21.68) = 89.094% kept
HA2 GLY 25 - HB3 LEU 68 25.000% * 7.0357% (0.35 1.00 4.06 8.92) = 7.036% kept
HD3 PRO 17 - HB3 LEU 68 25.000% * 3.8252% (0.86 1.00 0.90 0.24) = 3.825% kept
HA LYS+ 32 - HB3 LEU 68 25.000% * 0.0449% (0.45 1.00 0.02 0.02) = 0.045%
Peak 1116 (4.36, 3.88, 24.39 ppm):
8 chemical-shift based assignments, quality = 0.809, support = 2.34, residual support = 22.4:
O T HB2 SER 67 - HB3 SER 67 12.500% * 39.0866% (1.00 10.0 10.00 3.25 41.64) = 39.087% kept
T HA ALA 65 - HB3 SER 67 12.500% * 27.8133% (0.92 1.0 10.00 1.54 1.81) = 27.813% kept
T HA ASN 29 - HB3 SER 67 12.500% * 14.7195% (0.57 1.0 10.00 1.33 1.22) = 14.720% kept
T HA LYS+ 69 - HB3 SER 67 12.500% * 13.8786% (0.41 1.0 10.00 1.72 19.40) = 13.879% kept
HA LYS+ 66 - HB3 SER 67 12.500% * 4.4491% (0.49 1.0 1.00 4.67 62.00) = 4.449% kept
HA VAL 4 - HB3 SER 67 12.500% * 0.0284% (0.73 1.0 1.00 0.02 0.02) = 0.028%
HA LYS+ 58 - HB3 SER 67 12.500% * 0.0147% (0.38 1.0 1.00 0.02 1.07) = 0.015%
HA ARG+ 110 - HB3 SER 67 12.500% * 0.0098% (0.25 1.0 1.00 0.02 0.02) = 0.010%
Peak 1117 (4.66, 3.88, 24.39 ppm):
7 chemical-shift based assignments, quality = 0.962, support = 3.4, residual support = 41.5:
O T HA SER 67 - HB3 SER 67 14.286% * 99.6634% (0.97 10.0 10.00 3.41 41.64) = 99.663% kept
HA LEU 61 - HB3 SER 67 14.286% * 0.0997% (0.97 1.0 1.00 0.02 0.02) = 0.100%
HA ARG+ 47 - HB3 SER 67 14.286% * 0.0827% (0.80 1.0 1.00 0.02 0.02) = 0.083%
HA MET 18 - HB3 SER 67 14.286% * 0.0543% (0.53 1.0 1.00 0.02 0.02) = 0.054%
HA PRO 17 - HB3 SER 67 14.286% * 0.0425% (0.41 1.0 1.00 0.02 0.02) = 0.042%
HA ASP- 15 - HB3 SER 67 14.286% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.029%
HA SER 27 - HB3 SER 67 14.286% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.029%
Peak 1118 (5.30, 3.88, 24.39 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1119 (8.47, 3.88, 24.39 ppm):
6 chemical-shift based assignments, quality = 0.466, support = 4.44, residual support = 22.5:
HN LEU 68 - HB3 SER 67 16.667% * 44.7099% (0.41 6.39 38.48) = 44.710% kept
HN LYS+ 69 - HB3 SER 67 16.667% * 27.0794% (0.34 4.66 19.40) = 27.079% kept
HN GLU- 89 - HB3 SER 67 16.667% * 18.8116% (0.84 1.32 0.27) = 18.812% kept
HN GLU- 60 - HB3 SER 67 16.667% * 5.1163% (0.45 0.67 0.02) = 5.116% kept
HN ASN 12 - HB3 SER 67 16.667% * 3.9321% (0.25 0.93 0.02) = 3.932% kept
HN ASP- 15 - HB3 SER 67 16.667% * 0.3507% (0.25 0.08 0.02) = 0.351%
Peak 1120 (8.67, 3.88, 24.39 ppm):
4 chemical-shift based assignments, quality = 0.594, support = 5.63, residual support = 38.5:
O HN SER 67 - HB3 SER 67 25.000% * 92.4454% (0.61 10.0 6.01 41.64) = 92.445% kept
HN VAL 84 - HB3 SER 67 25.000% * 4.2700% (0.57 1.0 0.99 0.15) = 4.270% kept
HN ALA 81 - HB3 SER 67 25.000% * 1.8158% (0.34 1.0 0.70 0.59) = 1.816% kept
HN THR 85 - HB3 SER 67 25.000% * 1.4688% (0.22 1.0 0.87 0.02) = 1.469% kept
Peak 1121 (3.88, 4.36, 24.39 ppm):
9 chemical-shift based assignments, quality = 0.979, support = 3.36, residual support = 40.9:
O T HB3 SER 67 - HB2 SER 67 11.111% * 82.7550% (0.98 10.0 10.00 3.25 41.64) = 82.755% kept
HA LEU 68 - HB2 SER 67 11.111% * 16.7880% (1.00 1.0 1.00 3.98 38.48) = 16.788% kept
HB3 SER 45 - HB2 SER 67 11.111% * 0.0844% (1.00 1.0 1.00 0.02 0.02) = 0.084%
HA1 GLY 108 - HB2 SER 67 11.111% * 0.0799% (0.95 1.0 1.00 0.02 0.02) = 0.080%
HA VAL 39 - HB2 SER 67 11.111% * 0.0676% (0.80 1.0 1.00 0.02 0.02) = 0.068%
QB SER 95 - HB2 SER 67 11.111% * 0.0613% (0.73 1.0 1.00 0.02 0.02) = 0.061%
HB THR 41 - HB2 SER 67 11.111% * 0.0613% (0.73 1.0 1.00 0.02 0.02) = 0.061%
HA LYS+ 33 - HB2 SER 67 11.111% * 0.0546% (0.65 1.0 1.00 0.02 0.13) = 0.055%
HA VAL 38 - HB2 SER 67 11.111% * 0.0478% (0.57 1.0 1.00 0.02 0.02) = 0.048%
Peak 1122 (3.56, 4.36, 24.39 ppm):
1 chemical-shift based assignment, quality = 0.835, support = 5.33, residual support = 29.6:
T HA2 GLY 25 - HB2 SER 67 100.000% *100.0000% (0.84 10.00 5.33 29.58) = 100.000% kept
Peak 1123 (3.56, 3.88, 24.39 ppm):
1 chemical-shift based assignment, quality = 0.835, support = 4.04, residual support = 29.6:
HA2 GLY 25 - HB3 SER 67 100.000% *100.0000% (0.84 4.04 29.58) = 100.000% kept
Peak 1124 (4.07, 3.88, 24.39 ppm):
7 chemical-shift based assignments, quality = 0.73, support = 4.02, residual support = 27.5:
HA1 GLY 25 - HB3 SER 67 14.286% * 92.9415% (0.73 1.00 4.32 29.58) = 92.941% kept
T HB2 SER 45 - HB3 SER 67 14.286% * 5.7142% (0.97 10.00 0.02 0.02) = 5.714% kept
HB THR 106 - HB3 SER 67 14.286% * 0.5714% (0.97 1.00 0.02 0.02) = 0.571%
HA1 GLY 40 - HB3 SER 67 14.286% * 0.4067% (0.69 1.00 0.02 0.02) = 0.407%
HD2 PRO 23 - HB3 SER 67 14.286% * 0.1318% (0.22 1.00 0.02 0.02) = 0.132%
HA LYS+ 120 - HB3 SER 67 14.286% * 0.1172% (0.20 1.00 0.02 0.02) = 0.117%
HA THR 106 - HB3 SER 67 14.286% * 0.1172% (0.20 1.00 0.02 0.02) = 0.117%
Peak 1125 (4.08, 4.36, 24.39 ppm):
6 chemical-shift based assignments, quality = 0.963, support = 5.91, residual support = 29.0:
T HA1 GLY 25 - HB2 SER 67 16.667% * 97.8965% (0.97 10.00 6.03 29.58) = 97.897% kept
HB2 SER 45 - HB2 SER 67 16.667% * 1.9008% (0.97 1.00 0.39 0.02) = 1.901% kept
HB THR 106 - HB2 SER 67 16.667% * 0.0737% (0.73 1.00 0.02 0.02) = 0.074%
HA LYS+ 120 - HB2 SER 67 16.667% * 0.0455% (0.45 1.00 0.02 0.02) = 0.045%
HA THR 106 - HB2 SER 67 16.667% * 0.0455% (0.45 1.00 0.02 0.02) = 0.045%
HA1 GLY 40 - HB2 SER 67 16.667% * 0.0381% (0.38 1.00 0.02 0.02) = 0.038%
Peak 1126 (4.66, 4.36, 24.39 ppm):
7 chemical-shift based assignments, quality = 0.962, support = 2.99, residual support = 41.5:
O T HA SER 67 - HB2 SER 67 14.286% * 99.6634% (0.97 10.0 10.00 3.00 41.64) = 99.663% kept
HA LEU 61 - HB2 SER 67 14.286% * 0.0997% (0.97 1.0 1.00 0.02 0.02) = 0.100%
HA ARG+ 47 - HB2 SER 67 14.286% * 0.0827% (0.80 1.0 1.00 0.02 0.02) = 0.083%
HA MET 18 - HB2 SER 67 14.286% * 0.0543% (0.53 1.0 1.00 0.02 0.02) = 0.054%
HA PRO 17 - HB2 SER 67 14.286% * 0.0425% (0.41 1.0 1.00 0.02 0.02) = 0.042%
HA ASP- 15 - HB2 SER 67 14.286% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.029%
HA SER 27 - HB2 SER 67 14.286% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.029%
Peak 1127 (5.30, 4.36, 24.39 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1128 (8.48, 4.36, 24.39 ppm):
5 chemical-shift based assignments, quality = 0.64, support = 4.31, residual support = 30.4:
HN LEU 68 - HB2 SER 67 20.000% * 73.4107% (0.73 5.14 38.48) = 73.411% kept
HN LYS+ 69 - HB2 SER 67 20.000% * 10.7516% (0.14 4.04 19.40) = 10.752% kept
HN GLU- 89 - HB2 SER 67 20.000% * 9.3442% (0.53 0.90 0.27) = 9.344% kept
HN GLU- 60 - HB2 SER 67 20.000% * 3.8350% (0.76 0.26 0.02) = 3.835% kept
HN ASN 12 - HB2 SER 67 20.000% * 2.6585% (0.53 0.26 0.02) = 2.658% kept
Peak 1129 (8.67, 4.36, 24.39 ppm):
4 chemical-shift based assignments, quality = 0.6, support = 5.22, residual support = 40.8:
O HN SER 67 - HB2 SER 67 25.000% * 97.9919% (0.61 10.0 5.32 41.64) = 97.992% kept
HN ALA 81 - HB2 SER 67 25.000% * 1.6271% (0.34 1.0 0.59 0.59) = 1.627% kept
HN VAL 84 - HB2 SER 67 25.000% * 0.3451% (0.57 1.0 0.08 0.15) = 0.345%
HN THR 85 - HB2 SER 67 25.000% * 0.0360% (0.22 1.0 0.02 0.02) = 0.036%
Peak 1130 (8.48, 4.66, 56.43 ppm):
5 chemical-shift based assignments, quality = 0.561, support = 5.18, residual support = 34.4:
O HN LEU 68 - HA SER 67 20.000% * 87.6169% (0.59 10.0 5.64 38.48) = 87.617% kept
HN GLU- 89 - HA SER 67 20.000% * 4.0960% (0.43 1.0 1.29 0.27) = 4.096% kept
HN GLU- 60 - HA SER 67 20.000% * 3.9259% (0.62 1.0 0.85 0.02) = 3.926% kept
HN LYS+ 69 - HA SER 67 20.000% * 3.5460% (0.11 1.0 4.34 19.40) = 3.546% kept
HN ASN 12 - HA SER 67 20.000% * 0.8152% (0.43 1.0 0.26 0.02) = 0.815%
Peak 1131 (8.69, 4.66, 56.43 ppm):
2 chemical-shift based assignments, quality = 0.729, support = 5.16, residual support = 40.3:
O HN SER 67 - HA SER 67 50.000% * 96.8129% (0.73 10.0 5.32 41.64) = 96.813% kept
HN ALA 81 - HA SER 67 50.000% * 3.1871% (0.81 1.0 0.59 0.59) = 3.187% kept
Peak 1132 (1.98, 2.19, 26.01 ppm):
9 chemical-shift based assignments, quality = 0.462, support = 0.637, residual support = 0.773:
T HG3 PRO 23 - HG LEU 68 11.111% * 76.3748% (0.47 10.00 0.78 0.32) = 76.375% kept
T HB3 GLU- 36 - HG LEU 68 11.111% * 11.1517% (0.47 10.00 0.11 0.36) = 11.152% kept
T HB3 MET 26 - HG LEU 68 11.111% * 4.8393% (0.27 10.00 0.08 9.90) = 4.839% kept
HG2 PRO 17 - HG LEU 68 11.111% * 4.8174% (0.55 1.00 0.42 0.24) = 4.817% kept
HB2 LYS+ 33 - HG LEU 68 11.111% * 2.5173% (0.58 1.00 0.21 0.02) = 2.517% kept
HB2 MET 46 - HG LEU 68 11.111% * 0.1151% (0.27 1.00 0.02 0.02) = 0.115%
HB2 GLU- 19 - HG LEU 68 11.111% * 0.0876% (0.21 1.00 0.02 0.02) = 0.088%
QG MET 102 - HG LEU 68 11.111% * 0.0572% (0.14 1.00 0.02 0.02) = 0.057%
HB ILE 9 - HG LEU 68 11.111% * 0.0396% (0.09 1.00 0.02 0.02) = 0.040%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1133 (1.84, 2.19, 26.01 ppm):
11 chemical-shift based assignments, quality = 0.351, support = 1.16, residual support = 9.36:
HB2 LYS+ 69 - HG LEU 68 9.091% * 26.7651% (0.12 2.88 34.48) = 26.765% kept
HG3 PRO 17 - HG LEU 68 9.091% * 21.2269% (0.49 0.56 0.24) = 21.227% kept
HG2 LYS+ 32 - HG LEU 68 9.091% * 16.9060% (0.51 0.43 0.02) = 16.906% kept
QB LYS+ 32 - HG LEU 68 9.091% * 16.9060% (0.51 0.43 0.02) = 16.906% kept
QB GLU- 60 - HG LEU 68 9.091% * 11.0676% (0.14 1.06 0.31) = 11.068% kept
HB2 LEU 50 - HG LEU 68 9.091% * 4.9174% (0.56 0.11 0.80) = 4.917% kept
HB VAL 82 - HG LEU 68 9.091% * 0.7841% (0.51 0.02 0.02) = 0.784%
HB2 LYS+ 58 - HG LEU 68 9.091% * 0.4209% (0.27 0.02 0.39) = 0.421%
HB2 LEU 35 - HG LEU 68 9.091% * 0.3859% (0.25 0.02 0.34) = 0.386%
HG LEU 35 - HG LEU 68 9.091% * 0.3859% (0.25 0.02 0.34) = 0.386%
HB3 MET 46 - HG LEU 68 9.091% * 0.2341% (0.15 0.02 0.02) = 0.234%
Peak 1134 (8.11, 4.21, 62.25 ppm):
7 chemical-shift based assignments, quality = 0.66, support = 2.76, residual support = 12.6:
O HN THR 2 - HA THR 2 14.286% * 95.9301% (0.67 10.0 2.85 13.11) = 95.930% kept
HN THR 106 - HA THR 2 14.286% * 2.3812% (0.60 1.0 0.55 0.76) = 2.381% kept
HN GLY 25 - HA THR 2 14.286% * 1.4365% (0.28 1.0 0.73 0.13) = 1.436% kept
HN LYS+ 119 - HA THR 2 14.286% * 0.0940% (0.66 1.0 0.02 0.02) = 0.094%
HN GLU- 8 - HA THR 2 14.286% * 0.0733% (0.51 1.0 0.02 0.02) = 0.073%
HN LEU 71 - HA THR 2 14.286% * 0.0659% (0.46 1.0 0.02 0.02) = 0.066%
HN ASP- 54 - HA THR 2 14.286% * 0.0190% (0.13 1.0 0.02 0.02) = 0.019%
Peak 1135 (1.76, 4.21, 62.25 ppm):
10 chemical-shift based assignments, quality = 0.182, support = 2.92, residual support = 15.3:
T QB GLU- 3 - HA THR 2 10.000% * 97.9589% (0.19 10.00 2.98 15.57) = 97.959% kept
QD1 LEU 71 - HA THR 2 10.000% * 0.3056% (0.58 1.00 0.02 0.02) = 0.306%
QB LYS+ 109 - HA THR 2 10.000% * 0.2943% (0.56 1.00 0.02 0.02) = 0.294%
QB ARG+ 78 - HA THR 2 10.000% * 0.2821% (0.54 1.00 0.02 0.29) = 0.282%
HB2 LEU 61 - HA THR 2 10.000% * 0.2693% (0.51 1.00 0.02 0.02) = 0.269%
HD2 LYS+ 20 - HA THR 2 10.000% * 0.1995% (0.38 1.00 0.02 0.02) = 0.199%
HB3 LEU 71 - HA THR 2 10.000% * 0.1995% (0.38 1.00 0.02 0.02) = 0.199%
HD2 LYS+ 34 - HA THR 2 10.000% * 0.1854% (0.35 1.00 0.02 0.02) = 0.185%
HB3 LYS+ 66 - HA THR 2 10.000% * 0.1854% (0.35 1.00 0.02 0.02) = 0.185%
HB2 LEU 37 - HA THR 2 10.000% * 0.1202% (0.23 1.00 0.02 0.02) = 0.120%
Peak 1137 (4.76, 4.21, 62.25 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1138 (8.34, 4.21, 62.25 ppm):
11 chemical-shift based assignments, quality = 0.657, support = 3.01, residual support = 14.9:
O HN GLU- 3 - HA THR 2 9.091% * 95.4747% (0.67 10.0 3.14 15.57) = 95.475% kept
HN ASP- 105 - HA THR 2 9.091% * 2.4895% (0.65 1.0 0.54 0.50) = 2.489% kept
HN GLN 56 - HA THR 2 9.091% * 1.1563% (0.33 1.0 0.50 1.24) = 1.156% kept
HN ASN 88 - HA THR 2 9.091% * 0.4580% (0.65 1.0 0.10 0.02) = 0.458%
HN ASP- 112 - HA THR 2 9.091% * 0.0905% (0.63 1.0 0.02 0.02) = 0.091%
HN GLU- 101 - HA THR 2 9.091% * 0.0905% (0.63 1.0 0.02 0.02) = 0.091%
HN ASP- 83 - HA THR 2 9.091% * 0.0905% (0.63 1.0 0.02 0.02) = 0.091%
HN THR 11 - HA THR 2 9.091% * 0.0695% (0.49 1.0 0.02 0.02) = 0.069%
HN LEU 28 - HA THR 2 9.091% * 0.0326% (0.23 1.0 0.02 0.02) = 0.033%
HN VAL 39 - HA THR 2 9.091% * 0.0266% (0.19 1.0 0.02 0.02) = 0.027%
HN ASP- 104 - HA THR 2 9.091% * 0.0213% (0.15 1.0 0.02 0.02) = 0.021%
Peak 1141 (0.83, 4.22, 28.28 ppm):
22 chemical-shift based assignments, quality = 0.742, support = 2.17, residual support = 17.3:
QG2 VAL 84 - HB THR 85 4.545% * 36.3050% (0.92 2.59 25.23) = 36.305% kept
QG1 VAL 84 - HB THR 85 4.545% * 31.2170% (0.65 3.18 25.23) = 31.217% kept
QG2 THR 10 - HB THR 85 4.545% * 13.4256% (0.68 1.30 1.67) = 13.426% kept
QG2 ILE 9 - HB THR 85 4.545% * 4.5259% (0.69 0.43 0.02) = 4.526% kept
QG2 THR 10 - HB THR 2 4.545% * 4.0232% (0.57 0.47 1.13) = 4.023% kept
QG2 ILE 79 - HB THR 85 4.545% * 3.4188% (0.95 0.24 0.02) = 3.419% kept
QG2 VAL 39 - HB THR 85 4.545% * 2.5879% (0.73 0.24 0.02) = 2.588% kept
QD2 LEU 61 - HB THR 2 4.545% * 2.1733% (0.41 0.35 0.02) = 2.173% kept
HG LEU 71 - HB THR 85 4.545% * 0.3025% (1.00 0.02 0.02) = 0.303%
HG LEU 71 - HB THR 2 4.545% * 0.2527% (0.83 0.02 0.02) = 0.253%
QG2 ILE 79 - HB THR 2 4.545% * 0.2396% (0.79 0.02 0.15) = 0.240%
QG2 VAL 84 - HB THR 2 4.545% * 0.2338% (0.77 0.02 0.02) = 0.234%
QG2 VAL 39 - HB THR 2 4.545% * 0.1839% (0.61 0.02 0.02) = 0.184%
QG2 ILE 9 - HB THR 2 4.545% * 0.1740% (0.57 0.02 0.02) = 0.174%
QD1 ILE 9 - HB THR 85 4.545% * 0.1716% (0.57 0.02 0.02) = 0.172%
QG1 VAL 84 - HB THR 2 4.545% * 0.1638% (0.54 0.02 0.02) = 0.164%
QD2 LEU 61 - HB THR 85 4.545% * 0.1476% (0.49 0.02 0.02) = 0.148%
QD1 ILE 9 - HB THR 2 4.545% * 0.1434% (0.47 0.02 0.02) = 0.143%
QD1 LEU 68 - HB THR 85 4.545% * 0.0936% (0.31 0.02 0.42) = 0.094%
QD1 LEU 68 - HB THR 2 4.545% * 0.0782% (0.26 0.02 0.02) = 0.078%
QD2 LEU 37 - HB THR 85 4.545% * 0.0756% (0.25 0.02 0.02) = 0.076%
QD2 LEU 37 - HB THR 2 4.545% * 0.0631% (0.21 0.02 0.02) = 0.063%
Peak 1142 (4.76, 4.21, 28.28 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1143 (8.64, 4.21, 28.28 ppm):
6 chemical-shift based assignments, quality = 0.8, support = 4.32, residual support = 26.2:
O HN THR 85 - HB THR 85 16.667% * 87.8719% (0.83 10.0 4.42 26.39) = 87.872% kept
HN VAL 84 - HB THR 85 16.667% * 11.8917% (0.61 1.0 3.69 25.23) = 11.892% kept
HN THR 85 - HB THR 2 16.667% * 0.1052% (0.99 1.0 0.02 0.02) = 0.105%
HN VAL 84 - HB THR 2 16.667% * 0.0771% (0.73 1.0 0.02 0.02) = 0.077%
HN VAL 82 - HB THR 2 16.667% * 0.0295% (0.28 1.0 0.02 0.02) = 0.030%
HN VAL 82 - HB THR 85 16.667% * 0.0246% (0.23 1.0 0.02 0.30) = 0.025%
Peak 1144 (8.20, 4.21, 28.28 ppm):
18 chemical-shift based assignments, quality = 0.588, support = 2.23, residual support = 13.9:
HN GLY 86 - HB THR 85 5.556% * 43.7356% (0.61 3.10 29.58) = 43.736% kept
HN GLY 87 - HB THR 85 5.556% * 31.6118% (0.57 2.36 2.83) = 31.612% kept
HN GLY 64 - HB THR 85 5.556% * 11.6710% (0.61 0.83 0.44) = 11.671% kept
HN GLY 87 - HB THR 2 5.556% * 5.0198% (0.69 0.31 0.02) = 5.020% kept
HN LEU 31 - HB THR 85 5.556% * 3.9706% (0.64 0.27 0.02) = 3.971% kept
HN GLY 86 - HB THR 2 5.556% * 1.4492% (0.73 0.09 0.02) = 1.449% kept
HN LEU 31 - HB THR 2 5.556% * 0.3561% (0.76 0.02 0.02) = 0.356%
HN ARG+ 115 - HB THR 2 5.556% * 0.3383% (0.73 0.02 0.02) = 0.338%
HN GLY 64 - HB THR 2 5.556% * 0.3383% (0.73 0.02 0.02) = 0.338%
HN ARG+ 115 - HB THR 85 5.556% * 0.2826% (0.61 0.02 0.02) = 0.283%
HN MET 96 - HB THR 2 5.556% * 0.1916% (0.41 0.02 0.02) = 0.192%
HN MET 96 - HB THR 85 5.556% * 0.1600% (0.34 0.02 0.02) = 0.160%
HN GLY 108 - HB THR 2 5.556% * 0.1589% (0.34 0.02 0.02) = 0.159%
HN LYS+ 99 - HB THR 2 5.556% * 0.1589% (0.34 0.02 0.02) = 0.159%
HN ASP- 93 - HB THR 2 5.556% * 0.1589% (0.34 0.02 0.02) = 0.159%
HN ASP- 93 - HB THR 85 5.556% * 0.1328% (0.28 0.02 0.02) = 0.133%
HN LYS+ 99 - HB THR 85 5.556% * 0.1328% (0.28 0.02 0.02) = 0.133%
HN GLY 108 - HB THR 85 5.556% * 0.1328% (0.28 0.02 0.02) = 0.133%
Peak 1145 (8.35, 1.14, 63.22 ppm):
22 chemical-shift based assignments, quality = 0.687, support = 2.05, residual support = 10.4:
HN GLU- 3 - QG2 THR 2 4.545% * 56.3940% (0.75 3.17 15.57) = 56.394% kept
HN THR 11 - QG2 THR 14 4.545% * 15.4528% (0.69 0.94 9.88) = 15.453% kept
HN ASP- 112 - QG2 THR 14 4.545% * 8.8962% (0.67 0.56 0.02) = 8.896% kept
HN ASP- 112 - QG2 THR 2 4.545% * 8.2316% (0.64 0.54 0.02) = 8.232% kept
HN ASP- 105 - QG2 THR 2 4.545% * 5.2892% (0.76 0.29 0.50) = 5.289% kept
HN GLN 56 - QG2 THR 2 4.545% * 2.0086% (0.26 0.32 1.24) = 2.009% kept
HN ASN 88 - QG2 THR 14 4.545% * 0.3799% (0.80 0.02 1.31) = 0.380%
HN ASP- 105 - QG2 THR 14 4.545% * 0.3799% (0.80 0.02 0.02) = 0.380%
HN GLU- 3 - QG2 THR 14 4.545% * 0.3724% (0.78 0.02 0.02) = 0.372%
HN ASN 88 - QG2 THR 2 4.545% * 0.3626% (0.76 0.02 0.02) = 0.363%
HN ASP- 83 - QG2 THR 14 4.545% * 0.3173% (0.67 0.02 0.02) = 0.317%
HN GLU- 101 - QG2 THR 14 4.545% * 0.3173% (0.67 0.02 0.02) = 0.317%
HN THR 11 - QG2 THR 2 4.545% * 0.3145% (0.66 0.02 0.02) = 0.314%
HN GLU- 101 - QG2 THR 2 4.545% * 0.3028% (0.64 0.02 0.02) = 0.303%
HN ASP- 83 - QG2 THR 2 4.545% * 0.3028% (0.64 0.02 0.02) = 0.303%
HN ASP- 104 - QG2 THR 14 4.545% * 0.1296% (0.27 0.02 0.02) = 0.130%
HN GLN 56 - QG2 THR 14 4.545% * 0.1296% (0.27 0.02 0.02) = 0.130%
HN ASP- 104 - QG2 THR 2 4.545% * 0.1237% (0.26 0.02 0.02) = 0.124%
HN LEU 28 - QG2 THR 14 4.545% * 0.0846% (0.18 0.02 0.02) = 0.085%
HN LEU 28 - QG2 THR 2 4.545% * 0.0807% (0.17 0.02 0.02) = 0.081%
HN VAL 39 - QG2 THR 14 4.545% * 0.0665% (0.14 0.02 0.02) = 0.067%
HN VAL 39 - QG2 THR 2 4.545% * 0.0635% (0.13 0.02 0.02) = 0.063%
Peak 1146 (1.11, 4.21, 62.25 ppm):
9 chemical-shift based assignments, quality = 0.487, support = 2.45, residual support = 11.6:
O T QG2 THR 2 - HA THR 2 11.111% * 88.2153% (0.49 10.0 10.00 2.67 13.11) = 88.215% kept
QG2 THR 10 - HA THR 2 11.111% * 6.5644% (0.60 1.0 1.00 1.21 1.13) = 6.564% kept
HB3 LYS+ 20 - HA THR 2 11.111% * 1.6494% (0.58 1.0 1.00 0.31 0.02) = 1.649% kept
HB3 LEU 68 - HA THR 2 11.111% * 1.2493% (0.38 1.0 1.00 0.36 0.02) = 1.249% kept
HG3 ARG+ 78 - HA THR 2 11.111% * 1.2250% (0.38 1.0 1.00 0.36 0.29) = 1.225% kept
T QG2 THR 14 - HA THR 2 11.111% * 0.8345% (0.46 1.0 10.00 0.02 0.12) = 0.834%
HG3 LYS+ 20 - HA THR 2 11.111% * 0.1054% (0.58 1.0 1.00 0.02 0.02) = 0.105%
QG2 THR 11 - HA THR 2 11.111% * 0.0928% (0.51 1.0 1.00 0.02 0.02) = 0.093%
HG3 LYS+ 32 - HA THR 2 11.111% * 0.0639% (0.35 1.0 1.00 0.02 0.02) = 0.064%
Peak 1147 (1.02, 4.21, 28.28 ppm):
10 chemical-shift based assignments, quality = 0.842, support = 0.975, residual support = 1.4:
QG2 THR 10 - HB THR 85 10.000% * 64.8532% (0.84 1.30 1.67) = 64.853% kept
QG2 THR 10 - HB THR 2 10.000% * 27.8560% (1.00 0.47 1.13) = 27.856% kept
QG2 THR 62 - HB THR 2 10.000% * 1.1896% (1.00 0.02 0.02) = 1.190% kept
QG2 THR 106 - HB THR 2 10.000% * 1.1006% (0.92 0.02 0.76) = 1.101% kept
QG2 THR 62 - HB THR 85 10.000% * 0.9936% (0.83 0.02 0.02) = 0.994%
QG2 THR 106 - HB THR 85 10.000% * 0.9193% (0.77 0.02 0.02) = 0.919%
QG1 VAL 38 - HB THR 2 10.000% * 0.9112% (0.76 0.02 0.02) = 0.911%
QG1 VAL 43 - HB THR 2 10.000% * 0.7713% (0.65 0.02 0.02) = 0.771%
QG1 VAL 38 - HB THR 85 10.000% * 0.7611% (0.64 0.02 0.02) = 0.761%
QG1 VAL 43 - HB THR 85 10.000% * 0.6442% (0.54 0.02 0.02) = 0.644%
Peak 1148 (4.22, 4.22, 56.75 ppm):
2 diagonal assignments:
* HA GLU- 3 - HA GLU- 3 (0.85) kept
HA GLU- 101 - HA GLU- 101 (0.09) kept
Peak 1149 (8.35, 4.22, 56.75 ppm):
24 chemical-shift based assignments, quality = 0.719, support = 4.6, residual support = 38.5:
O HN GLU- 3 - HA GLU- 3 4.167% * 75.9787% (0.89 10.0 4.97 46.34) = 75.979% kept
O HN VAL 4 - HA GLU- 3 4.167% * 10.6548% (0.12 10.0 4.60 21.31) = 10.655% kept
O HN GLU- 101 - HA GLU- 101 4.167% * 9.6501% (0.11 10.0 3.37 10.24) = 9.650% kept
HN THR 11 - HA GLU- 3 4.167% * 2.2955% (0.83 1.0 0.65 0.10) = 2.296% kept
HN ASP- 105 - HA GLU- 3 4.167% * 0.5799% (0.92 1.0 0.15 0.02) = 0.580%
HN ASP- 104 - HA GLU- 3 4.167% * 0.4414% (0.35 1.0 0.30 0.02) = 0.441%
HN ASN 88 - HA GLU- 3 4.167% * 0.0786% (0.92 1.0 0.02 0.02) = 0.079%
HN ASP- 83 - HA GLU- 3 4.167% * 0.0630% (0.74 1.0 0.02 0.02) = 0.063%
HN GLU- 101 - HA GLU- 3 4.167% * 0.0630% (0.74 1.0 0.02 0.02) = 0.063%
HN ASP- 112 - HA GLU- 3 4.167% * 0.0630% (0.74 1.0 0.02 0.02) = 0.063%
HN GLN 56 - HA GLU- 3 4.167% * 0.0243% (0.28 1.0 0.02 0.02) = 0.024%
HN LEU 28 - HA GLU- 3 4.167% * 0.0156% (0.18 1.0 0.02 0.02) = 0.016%
HN VAL 39 - HA GLU- 3 4.167% * 0.0121% (0.14 1.0 0.02 0.02) = 0.012%
HN ASN 88 - HA GLU- 101 4.167% * 0.0120% (0.14 1.0 0.02 0.02) = 0.012%
HN ASP- 105 - HA GLU- 101 4.167% * 0.0120% (0.14 1.0 0.02 0.02) = 0.012%
HN GLU- 3 - HA GLU- 101 4.167% * 0.0116% (0.14 1.0 0.02 0.02) = 0.012%
HN THR 11 - HA GLU- 101 4.167% * 0.0108% (0.13 1.0 0.02 0.02) = 0.011%
HN ASP- 83 - HA GLU- 101 4.167% * 0.0097% (0.11 1.0 0.02 0.02) = 0.010%
HN ASP- 112 - HA GLU- 101 4.167% * 0.0097% (0.11 1.0 0.02 0.02) = 0.010%
HN ASP- 104 - HA GLU- 101 4.167% * 0.0045% (0.05 1.0 0.02 0.02) = 0.005%
HN GLN 56 - HA GLU- 101 4.167% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004%
HN LEU 28 - HA GLU- 101 4.167% * 0.0024% (0.03 1.0 0.02 0.02) = 0.002%
HN VAL 39 - HA GLU- 101 4.167% * 0.0019% (0.02 1.0 0.02 0.02) = 0.002%
HN VAL 4 - HA GLU- 101 4.167% * 0.0016% (0.02 1.0 0.02 0.02) = 0.002%
Peak 1150 (4.21, 1.79, 30.54 ppm):
10 chemical-shift based assignments, quality = 0.645, support = 3.17, residual support = 26.8:
T HA THR 2 - QB GLU- 3 10.000% * 54.7363% (0.71 1.0 10.00 2.98 15.57) = 54.736% kept
O T HA GLU- 3 - QB GLU- 3 10.000% * 36.6909% (0.48 10.0 10.00 3.73 46.34) = 36.691% kept
HB THR 2 - QB GLU- 3 10.000% * 8.0695% (0.97 1.0 1.00 2.16 15.57) = 8.069% kept
T HA GLU- 101 - QB GLU- 3 10.000% * 0.1678% (0.22 1.0 10.00 0.02 0.02) = 0.168%
HA LYS+ 92 - QB GLU- 3 10.000% * 0.0747% (0.97 1.0 1.00 0.02 0.02) = 0.075%
HA LYS+ 99 - QB GLU- 3 10.000% * 0.0747% (0.97 1.0 1.00 0.02 0.02) = 0.075%
HB THR 85 - QB GLU- 3 10.000% * 0.0576% (0.75 1.0 1.00 0.02 0.02) = 0.058%
HA1 GLY 76 - QB GLU- 3 10.000% * 0.0518% (0.67 1.0 1.00 0.02 0.02) = 0.052%
HA ALA 116 - QB GLU- 3 10.000% * 0.0457% (0.60 1.0 1.00 0.02 0.02) = 0.046%
HA THR 85 - QB GLU- 3 10.000% * 0.0310% (0.40 1.0 1.00 0.02 0.02) = 0.031%
Peak 1151 (0.63, 1.89, 36.37 ppm):
6 chemical-shift based assignments, quality = 0.895, support = 3.56, residual support = 18.8:
T QB ALA 24 - HG3 GLU- 3 16.667% * 81.7314% (0.90 10.00 3.52 18.61) = 81.731% kept
QG1 VAL 4 - HG3 GLU- 3 16.667% * 16.8256% (0.93 1.00 3.97 21.31) = 16.826% kept
QD1 ILE 48 - HG3 GLU- 3 16.667% * 1.2558% (0.26 1.00 1.05 1.33) = 1.256% kept
T QG2 THR 10 - HG3 GLU- 3 16.667% * 0.1569% (0.17 10.00 0.02 0.85) = 0.157%
QD1 LEU 35 - HG3 GLU- 3 16.667% * 0.0151% (0.17 1.00 0.02 0.02) = 0.015%
QD1 LEU 31 - HG3 GLU- 3 16.667% * 0.0151% (0.17 1.00 0.02 0.02) = 0.015%
Peak 1152 (0.62, 1.79, 30.54 ppm):
5 chemical-shift based assignments, quality = 0.869, support = 4.2, residual support = 16.9:
T QB ALA 24 - QB GLU- 3 20.000% * 76.0499% (0.98 10.00 4.55 18.61) = 76.050% kept
QG1 VAL 4 - QB GLU- 3 20.000% * 12.1793% (0.85 1.00 3.69 21.31) = 12.179% kept
T QD1 ILE 48 - QB GLU- 3 20.000% * 11.7341% (0.15 10.00 2.42 1.33) = 11.734% kept
QD1 LEU 35 - QB GLU- 3 20.000% * 0.0235% (0.30 1.00 0.02 0.02) = 0.023%
QG2 THR 10 - QB GLU- 3 20.000% * 0.0132% (0.17 1.00 0.02 0.85) = 0.013%
Peak 1153 (1.79, 1.89, 36.37 ppm):
4 chemical-shift based assignments, quality = 0.94, support = 3.2, residual support = 45.9:
O T QB GLU- 3 - HG3 GLU- 3 25.000% * 98.9587% (0.95 10.0 10.00 3.24 46.34) = 98.959% kept
T HB3 LYS+ 66 - HG3 GLU- 3 25.000% * 0.8875% (0.85 1.0 10.00 0.02 0.02) = 0.887%
HD2 LYS+ 20 - HG3 GLU- 3 25.000% * 0.0858% (0.82 1.0 1.00 0.02 0.19) = 0.086%
HB2 LEU 61 - HG3 GLU- 3 25.000% * 0.0680% (0.65 1.0 1.00 0.02 0.02) = 0.068%
Peak 1154 (1.90, 1.79, 30.54 ppm):
11 chemical-shift based assignments, quality = 0.943, support = 3.22, residual support = 46.1:
O T HG3 GLU- 3 - QB GLU- 3 9.091% * 99.4279% (0.95 10.0 10.00 3.24 46.34) = 99.428% kept
QB GLU- 101 - QB GLU- 3 9.091% * 0.0924% (0.88 1.0 1.00 0.02 0.02) = 0.092%
HB3 LYS+ 33 - QB GLU- 3 9.091% * 0.0861% (0.82 1.0 1.00 0.02 0.02) = 0.086%
QB GLU- 89 - QB GLU- 3 9.091% * 0.0787% (0.75 1.0 1.00 0.02 0.02) = 0.079%
HB VAL 39 - QB GLU- 3 9.091% * 0.0708% (0.67 1.0 1.00 0.02 0.02) = 0.071%
HB2 LYS+ 66 - QB GLU- 3 9.091% * 0.0625% (0.60 1.0 1.00 0.02 0.02) = 0.062%
QB GLU- 98 - QB GLU- 3 9.091% * 0.0542% (0.52 1.0 1.00 0.02 0.02) = 0.054%
QB GLU- 94 - QB GLU- 3 9.091% * 0.0501% (0.48 1.0 1.00 0.02 0.02) = 0.050%
HB3 GLN 56 - QB GLU- 3 9.091% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.029%
HB2 LYS+ 69 - QB GLU- 3 9.091% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.026%
QB GLU- 60 - QB GLU- 3 9.091% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.023%
Peak 1155 (2.18, 1.79, 30.54 ppm):
11 chemical-shift based assignments, quality = 0.731, support = 2.54, residual support = 33.4:
O HG2 GLU- 3 - QB GLU- 3 9.091% * 71.4863% (0.79 10.0 1.00 3.23 46.34) = 71.486% kept
T HB ILE 48 - QB GLU- 3 9.091% * 21.9169% (0.56 1.0 10.00 0.87 1.33) = 21.917% kept
HG LEU 68 - QB GLU- 3 9.091% * 3.0555% (0.85 1.0 1.00 0.79 0.02) = 3.055% kept
HB2 LEU 68 - QB GLU- 3 9.091% * 2.2533% (0.93 1.0 1.00 0.53 0.02) = 2.253% kept
HB2 MET 26 - QB GLU- 3 9.091% * 0.8520% (0.85 1.0 1.00 0.22 0.02) = 0.852%
QG GLU- 98 - QB GLU- 3 9.091% * 0.0893% (0.98 1.0 1.00 0.02 0.02) = 0.089%
QG GLU- 101 - QB GLU- 3 9.091% * 0.0885% (0.97 1.0 1.00 0.02 0.02) = 0.088%
HG3 GLU- 19 - QB GLU- 3 9.091% * 0.0845% (0.93 1.0 1.00 0.02 0.02) = 0.084%
QG GLU- 89 - QB GLU- 3 9.091% * 0.0774% (0.85 1.0 1.00 0.02 0.02) = 0.077%
HB2 GLU- 36 - QB GLU- 3 9.091% * 0.0715% (0.79 1.0 1.00 0.02 0.02) = 0.071%
HG3 GLU- 36 - QB GLU- 3 9.091% * 0.0248% (0.27 1.0 1.00 0.02 0.02) = 0.025%
Peak 1156 (2.18, 4.22, 56.75 ppm):
22 chemical-shift based assignments, quality = 0.663, support = 2.86, residual support = 29.8:
O T HG2 GLU- 3 - HA GLU- 3 4.545% * 61.6486% (0.74 10.0 10.00 4.02 46.34) = 61.649% kept
T QG GLU- 98 - HA GLU- 3 4.545% * 12.0184% (0.92 1.0 10.00 0.31 0.02) = 12.018% kept
O T QG GLU- 101 - HA GLU- 101 4.545% * 11.6810% (0.14 10.0 10.00 2.51 10.24) = 11.681% kept
T HB2 MET 26 - HA GLU- 3 4.545% * 7.2290% (0.80 1.0 10.00 0.22 0.02) = 7.229% kept
HB ILE 48 - HA GLU- 3 4.545% * 2.5792% (0.52 1.0 1.00 1.18 1.33) = 2.579% kept
HB2 LEU 68 - HA GLU- 3 4.545% * 1.1215% (0.87 1.0 1.00 0.31 0.02) = 1.121% kept
HG LEU 68 - HA GLU- 3 4.545% * 0.9110% (0.80 1.0 1.00 0.27 0.02) = 0.911%
T QG GLU- 101 - HA GLU- 3 4.545% * 0.7631% (0.91 1.0 10.00 0.02 0.02) = 0.763%
T HG3 GLU- 19 - HA GLU- 3 4.545% * 0.7283% (0.87 1.0 10.00 0.02 0.02) = 0.728%
T QG GLU- 89 - HA GLU- 3 4.545% * 0.6678% (0.80 1.0 10.00 0.02 0.02) = 0.668%
T QG GLU- 98 - HA GLU- 101 4.545% * 0.1179% (0.14 1.0 10.00 0.02 0.02) = 0.118%
T HG3 GLU- 19 - HA GLU- 101 4.545% * 0.1115% (0.13 1.0 10.00 0.02 0.02) = 0.111%
T QG GLU- 89 - HA GLU- 101 4.545% * 0.1022% (0.12 1.0 10.00 0.02 0.02) = 0.102%
T HB2 MET 26 - HA GLU- 101 4.545% * 0.1022% (0.12 1.0 10.00 0.02 0.02) = 0.102%
T HG2 GLU- 3 - HA GLU- 101 4.545% * 0.0944% (0.11 1.0 10.00 0.02 0.02) = 0.094%
HB2 GLU- 36 - HA GLU- 3 4.545% * 0.0616% (0.74 1.0 1.00 0.02 0.02) = 0.062%
HG3 GLU- 36 - HA GLU- 3 4.545% * 0.0214% (0.26 1.0 1.00 0.02 0.02) = 0.021%
HB2 LEU 68 - HA GLU- 101 4.545% * 0.0111% (0.13 1.0 1.00 0.02 0.02) = 0.011%
HG LEU 68 - HA GLU- 101 4.545% * 0.0102% (0.12 1.0 1.00 0.02 0.02) = 0.010%
HB2 GLU- 36 - HA GLU- 101 4.545% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.009%
HB ILE 48 - HA GLU- 101 4.545% * 0.0067% (0.08 1.0 1.00 0.02 0.02) = 0.007%
HG3 GLU- 36 - HA GLU- 101 4.545% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.003%
Peak 1157 (1.79, 4.22, 56.75 ppm):
8 chemical-shift based assignments, quality = 0.918, support = 3.71, residual support = 46.1:
O T QB GLU- 3 - HA GLU- 3 12.500% * 99.5662% (0.92 10.0 10.00 3.73 46.34) = 99.566% kept
T QB GLU- 3 - HA GLU- 101 12.500% * 0.1524% (0.14 1.0 10.00 0.02 0.02) = 0.152%
HB3 LYS+ 66 - HA GLU- 3 12.500% * 0.0893% (0.83 1.0 1.00 0.02 0.02) = 0.089%
HD2 LYS+ 20 - HA GLU- 3 12.500% * 0.0864% (0.80 1.0 1.00 0.02 0.19) = 0.086%
HB2 LEU 61 - HA GLU- 3 12.500% * 0.0684% (0.63 1.0 1.00 0.02 0.02) = 0.068%
HB3 LYS+ 66 - HA GLU- 101 12.500% * 0.0137% (0.13 1.0 1.00 0.02 0.02) = 0.014%
HD2 LYS+ 20 - HA GLU- 101 12.500% * 0.0132% (0.12 1.0 1.00 0.02 0.02) = 0.013%
HB2 LEU 61 - HA GLU- 101 12.500% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.010%
Peak 1158 (1.90, 4.22, 56.75 ppm):
22 chemical-shift based assignments, quality = 0.787, support = 3.86, residual support = 41.5:
O T HG3 GLU- 3 - HA GLU- 3 4.545% * 86.7361% (0.89 10.0 10.00 4.06 46.34) = 86.736% kept
O QB GLU- 101 - HA GLU- 101 4.545% * 12.3384% (0.13 10.0 1.00 2.78 10.24) = 12.338% kept
HB3 LYS+ 33 - HA GLU- 3 4.545% * 0.3047% (0.77 1.0 1.00 0.08 0.02) = 0.305%
T HG3 GLU- 3 - HA GLU- 101 4.545% * 0.1328% (0.14 1.0 10.00 0.02 0.02) = 0.133%
QB GLU- 101 - HA GLU- 3 4.545% * 0.0806% (0.83 1.0 1.00 0.02 0.02) = 0.081%
QB GLU- 89 - HA GLU- 3 4.545% * 0.0687% (0.70 1.0 1.00 0.02 0.02) = 0.069%
HB VAL 39 - HA GLU- 3 4.545% * 0.0617% (0.63 1.0 1.00 0.02 0.02) = 0.062%
HB2 LYS+ 66 - HA GLU- 3 4.545% * 0.0545% (0.56 1.0 1.00 0.02 0.02) = 0.055%
QB GLU- 98 - HA GLU- 3 4.545% * 0.0473% (0.49 1.0 1.00 0.02 0.02) = 0.047%
QB GLU- 94 - HA GLU- 3 4.545% * 0.0437% (0.45 1.0 1.00 0.02 0.02) = 0.044%
HB3 GLN 56 - HA GLU- 3 4.545% * 0.0250% (0.26 1.0 1.00 0.02 0.02) = 0.025%
HB2 LYS+ 69 - HA GLU- 3 4.545% * 0.0224% (0.23 1.0 1.00 0.02 0.02) = 0.022%
QB GLU- 60 - HA GLU- 3 4.545% * 0.0200% (0.21 1.0 1.00 0.02 0.02) = 0.020%
HB3 LYS+ 33 - HA GLU- 101 4.545% * 0.0115% (0.12 1.0 1.00 0.02 0.02) = 0.011%
QB GLU- 89 - HA GLU- 101 4.545% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.011%
HB VAL 39 - HA GLU- 101 4.545% * 0.0095% (0.10 1.0 1.00 0.02 0.02) = 0.009%
HB2 LYS+ 66 - HA GLU- 101 4.545% * 0.0083% (0.09 1.0 1.00 0.02 0.02) = 0.008%
QB GLU- 98 - HA GLU- 101 4.545% * 0.0072% (0.07 1.0 1.00 0.02 0.02) = 0.007%
QB GLU- 94 - HA GLU- 101 4.545% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.007%
HB3 GLN 56 - HA GLU- 101 4.545% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.004%
HB2 LYS+ 69 - HA GLU- 101 4.545% * 0.0034% (0.04 1.0 1.00 0.02 0.02) = 0.003%
QB GLU- 60 - HA GLU- 101 4.545% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003%
Peak 1159 (0.65, 4.22, 56.75 ppm):
10 chemical-shift based assignments, quality = 0.305, support = 3.85, residual support = 15.7:
T QB ALA 24 - HA GLU- 3 10.000% * 51.3969% (0.14 10.00 4.73 18.61) = 51.397% kept
QG1 VAL 4 - HA GLU- 3 10.000% * 27.9899% (0.35 1.00 4.48 21.31) = 27.990% kept
QD1 ILE 48 - HA GLU- 3 10.000% * 13.8260% (0.92 1.00 0.83 1.33) = 13.826% kept
QG2 THR 10 - HA GLU- 3 10.000% * 3.6206% (0.21 1.00 0.98 0.85) = 3.621% kept
T QB ALA 24 - HA GLU- 101 10.000% * 2.6122% (0.02 10.00 0.66 0.12) = 2.612% kept
QD1 LEU 31 - HA GLU- 3 10.000% * 0.3215% (0.89 1.00 0.02 0.02) = 0.321%
T QG2 THR 10 - HA GLU- 101 10.000% * 0.1136% (0.03 10.00 0.02 0.02) = 0.114%
QD1 ILE 48 - HA GLU- 101 10.000% * 0.0510% (0.14 1.00 0.02 0.02) = 0.051%
QD1 LEU 31 - HA GLU- 101 10.000% * 0.0492% (0.14 1.00 0.02 0.02) = 0.049%
QG1 VAL 4 - HA GLU- 101 10.000% * 0.0191% (0.05 1.00 0.02 0.02) = 0.019%
Peak 1160 (8.36, 1.79, 30.54 ppm):
10 chemical-shift based assignments, quality = 0.542, support = 4.18, residual support = 40.9:
O HN GLU- 3 - QB GLU- 3 10.000% * 81.1622% (0.56 10.0 4.28 46.34) = 81.162% kept
HN VAL 4 - QB GLU- 3 10.000% * 15.5590% (0.48 1.0 4.46 21.31) = 15.559% kept
HN THR 11 - QB GLU- 3 10.000% * 1.7011% (0.93 1.0 0.25 0.10) = 1.701% kept
HN ASP- 105 - QB GLU- 3 10.000% * 0.7269% (0.67 1.0 0.15 0.02) = 0.727%
HN ASP- 104 - QB GLU- 3 10.000% * 0.5657% (0.82 1.0 0.09 0.02) = 0.566%
HN ASN 88 - QB GLU- 3 10.000% * 0.0985% (0.67 1.0 0.02 0.02) = 0.098%
HN ASP- 112 - QB GLU- 3 10.000% * 0.0489% (0.34 1.0 0.02 0.02) = 0.049%
HN ASP- 83 - QB GLU- 3 10.000% * 0.0489% (0.34 1.0 0.02 0.02) = 0.049%
HN GLU- 101 - QB GLU- 3 10.000% * 0.0489% (0.34 1.0 0.02 0.02) = 0.049%
HN LEU 50 - QB GLU- 3 10.000% * 0.0399% (0.27 1.0 0.02 0.02) = 0.040%
Peak 1161 (8.36, 2.19, 36.37 ppm):
50 chemical-shift based assignments, quality = 0.535, support = 2.8, residual support = 19.3:
HN GLU- 3 - HG2 GLU- 3 2.000% * 27.6133% (0.54 4.38 46.34) = 27.613% kept
HN VAL 4 - HG2 GLU- 3 2.000% * 20.7120% (0.46 3.82 21.31) = 20.712% kept
HN ASN 88 - QG GLU- 89 2.000% * 11.9181% (0.54 1.88 7.18) = 11.918% kept
HN GLU- 101 - QG GLU- 101 2.000% * 11.5539% (0.29 3.39 10.24) = 11.554% kept
HN THR 11 - HG2 GLU- 3 2.000% * 11.0840% (0.90 1.05 0.10) = 11.084% kept
HN THR 11 - QG GLU- 89 2.000% * 5.1814% (0.74 0.59 0.02) = 5.181% kept
HN THR 11 - QG GLU- 101 2.000% * 2.9353% (0.81 0.31 0.02) = 2.935% kept
HN ASP- 104 - HG2 GLU- 3 2.000% * 2.0661% (0.79 0.22 0.02) = 2.066% kept
HN THR 11 - HG3 GLU- 19 2.000% * 1.7557% (0.17 0.88 0.02) = 1.756% kept
HN ASP- 105 - HG2 GLU- 3 2.000% * 1.1284% (0.65 0.15 0.02) = 1.128% kept
HN VAL 4 - QG GLU- 89 2.000% * 1.1032% (0.38 0.25 0.02) = 1.103% kept
HN ASP- 104 - QG GLU- 101 2.000% * 0.1670% (0.71 0.02 0.02) = 0.167%
HN ASP- 104 - QG GLU- 89 2.000% * 0.1539% (0.66 0.02 0.02) = 0.154%
HN ASN 88 - HG2 GLU- 3 2.000% * 0.1529% (0.65 0.02 0.02) = 0.153%
HN THR 11 - QG GLU- 98 2.000% * 0.1450% (0.62 0.02 0.02) = 0.145%
HN ASN 88 - QG GLU- 101 2.000% * 0.1373% (0.59 0.02 0.02) = 0.137%
HN ASP- 105 - QG GLU- 101 2.000% * 0.1373% (0.59 0.02 0.02) = 0.137%
HN ASP- 104 - QG GLU- 98 2.000% * 0.1281% (0.55 0.02 0.02) = 0.128%
HN ASP- 105 - QG GLU- 89 2.000% * 0.1265% (0.54 0.02 0.02) = 0.127%
HN GLU- 3 - QG GLU- 101 2.000% * 0.1132% (0.48 0.02 0.02) = 0.113%
HN ASN 88 - QG GLU- 98 2.000% * 0.1053% (0.45 0.02 0.02) = 0.105%
HN ASP- 105 - QG GLU- 98 2.000% * 0.1053% (0.45 0.02 0.02) = 0.105%
HN GLU- 3 - QG GLU- 89 2.000% * 0.1043% (0.45 0.02 0.02) = 0.104%
HN VAL 4 - QG GLU- 101 2.000% * 0.0973% (0.42 0.02 0.02) = 0.097%
HN GLU- 3 - QG GLU- 98 2.000% * 0.0868% (0.37 0.02 0.02) = 0.087%
HN GLU- 101 - HG2 GLU- 3 2.000% * 0.0759% (0.32 0.02 0.02) = 0.076%
HN ASP- 83 - HG2 GLU- 3 2.000% * 0.0759% (0.32 0.02 0.02) = 0.076%
HN ASP- 112 - HG2 GLU- 3 2.000% * 0.0759% (0.32 0.02 0.02) = 0.076%
HN VAL 4 - QG GLU- 98 2.000% * 0.0746% (0.32 0.02 0.02) = 0.075%
HN ASP- 112 - QG GLU- 101 2.000% * 0.0682% (0.29 0.02 0.02) = 0.068%
HN ASP- 83 - QG GLU- 101 2.000% * 0.0682% (0.29 0.02 0.02) = 0.068%
HN ASP- 83 - QG GLU- 89 2.000% * 0.0628% (0.27 0.02 0.02) = 0.063%
HN GLU- 101 - QG GLU- 89 2.000% * 0.0628% (0.27 0.02 0.02) = 0.063%
HN ASP- 112 - QG GLU- 89 2.000% * 0.0628% (0.27 0.02 0.02) = 0.063%
HN LEU 50 - HG2 GLU- 3 2.000% * 0.0619% (0.26 0.02 0.02) = 0.062%
HN LEU 50 - QG GLU- 101 2.000% * 0.0556% (0.24 0.02 0.02) = 0.056%
HN GLU- 101 - QG GLU- 98 2.000% * 0.0523% (0.22 0.02 0.02) = 0.052%
HN ASP- 83 - QG GLU- 98 2.000% * 0.0523% (0.22 0.02 0.02) = 0.052%
HN ASP- 112 - QG GLU- 98 2.000% * 0.0523% (0.22 0.02 0.02) = 0.052%
HN LEU 50 - QG GLU- 89 2.000% * 0.0512% (0.22 0.02 0.02) = 0.051%
HN LEU 50 - QG GLU- 98 2.000% * 0.0426% (0.18 0.02 0.02) = 0.043%
HN ASP- 104 - HG3 GLU- 19 2.000% * 0.0353% (0.15 0.02 0.02) = 0.035%
HN ASN 88 - HG3 GLU- 19 2.000% * 0.0290% (0.12 0.02 0.02) = 0.029%
HN ASP- 105 - HG3 GLU- 19 2.000% * 0.0290% (0.12 0.02 0.02) = 0.029%
HN GLU- 3 - HG3 GLU- 19 2.000% * 0.0239% (0.10 0.02 0.02) = 0.024%
HN VAL 4 - HG3 GLU- 19 2.000% * 0.0206% (0.09 0.02 0.02) = 0.021%
HN ASP- 112 - HG3 GLU- 19 2.000% * 0.0144% (0.06 0.02 0.02) = 0.014%
HN ASP- 83 - HG3 GLU- 19 2.000% * 0.0144% (0.06 0.02 0.02) = 0.014%
HN GLU- 101 - HG3 GLU- 19 2.000% * 0.0144% (0.06 0.02 0.02) = 0.014%
HN LEU 50 - HG3 GLU- 19 2.000% * 0.0118% (0.05 0.02 0.02) = 0.012%
Peak 1162 (8.36, 1.89, 36.37 ppm):
10 chemical-shift based assignments, quality = 0.555, support = 3.76, residual support = 29.3:
HN GLU- 3 - HG3 GLU- 3 10.000% * 46.5655% (0.54 4.65 46.34) = 46.566% kept
HN VAL 4 - HG3 GLU- 3 10.000% * 36.1439% (0.46 4.20 21.31) = 36.144% kept
HN THR 11 - HG3 GLU- 3 10.000% * 10.1550% (0.90 0.61 0.10) = 10.155% kept
HN ASP- 104 - HG3 GLU- 3 10.000% * 4.2769% (0.79 0.29 0.02) = 4.277% kept
HN ASP- 105 - HG3 GLU- 3 10.000% * 1.7927% (0.65 0.15 0.02) = 1.793% kept
HN LEU 50 - HG3 GLU- 3 10.000% * 0.4613% (0.26 0.09 0.02) = 0.461%
HN ASN 88 - HG3 GLU- 3 10.000% * 0.2429% (0.65 0.02 0.02) = 0.243%
HN ASP- 112 - HG3 GLU- 3 10.000% * 0.1206% (0.32 0.02 0.02) = 0.121%
HN ASP- 83 - HG3 GLU- 3 10.000% * 0.1206% (0.32 0.02 0.02) = 0.121%
HN GLU- 101 - HG3 GLU- 3 10.000% * 0.1206% (0.32 0.02 0.02) = 0.121%
Peak 1163 (8.36, 1.69, 35.72 ppm):
10 chemical-shift based assignments, quality = 0.256, support = 4.46, residual support = 50.3:
O HN VAL 4 - HB VAL 4 10.000% * 66.0798% (0.22 10.0 5.24 70.87) = 66.080% kept
HN THR 11 - HB VAL 4 10.000% * 16.0285% (0.42 1.0 2.50 1.60) = 16.028% kept
HN GLU- 3 - HB VAL 4 10.000% * 15.1191% (0.25 1.0 3.93 21.31) = 15.119% kept
HN ASP- 104 - HB VAL 4 10.000% * 1.6940% (0.37 1.0 0.30 0.02) = 1.694% kept
HN LEU 50 - HB VAL 4 10.000% * 0.7531% (0.12 1.0 0.40 0.37) = 0.753%
HN ASP- 105 - HB VAL 4 10.000% * 0.0933% (0.31 1.0 0.02 0.02) = 0.093%
HN ASN 88 - HB VAL 4 10.000% * 0.0933% (0.31 1.0 0.02 0.02) = 0.093%
HN ASP- 112 - HB VAL 4 10.000% * 0.0463% (0.15 1.0 0.02 0.02) = 0.046%
HN ASP- 83 - HB VAL 4 10.000% * 0.0463% (0.15 1.0 0.02 0.02) = 0.046%
HN GLU- 101 - HB VAL 4 10.000% * 0.0463% (0.15 1.0 0.02 0.02) = 0.046%
Peak 1164 (8.85, 1.69, 35.72 ppm):
3 chemical-shift based assignments, quality = 0.426, support = 4.94, residual support = 40.5:
HN TYR 5 - HB VAL 4 33.333% * 85.8231% (0.44 5.57 47.09) = 85.823% kept
HN MET 18 - HB VAL 4 33.333% * 14.0799% (0.36 1.12 0.85) = 14.080% kept
HN THR 62 - HB VAL 4 33.333% * 0.0969% (0.14 0.02 0.02) = 0.097%
Peak 1165 (8.85, 0.63, 62.90 ppm):
3 chemical-shift based assignments, quality = 0.956, support = 5.33, residual support = 41.0:
HN TYR 5 - QG1 VAL 4 33.333% * 86.8522% (0.98 5.97 47.09) = 86.852% kept
HN MET 18 - QG1 VAL 4 33.333% * 13.0563% (0.80 1.10 0.85) = 13.056% kept
HN THR 62 - QG1 VAL 4 33.333% * 0.0915% (0.31 0.02 0.02) = 0.092%
Peak 1166 (8.85, 0.71, 61.60 ppm):
3 chemical-shift based assignments, quality = 0.956, support = 5.19, residual support = 40.9:
HN TYR 5 - QG2 VAL 4 33.333% * 86.7295% (0.98 5.82 47.09) = 86.729% kept
HN MET 18 - QG2 VAL 4 33.333% * 13.1767% (0.80 1.08 0.85) = 13.177% kept
HN THR 62 - QG2 VAL 4 33.333% * 0.0938% (0.31 0.02 0.02) = 0.094%
Peak 1167 (8.38, 0.71, 61.60 ppm):
6 chemical-shift based assignments, quality = 0.922, support = 4.94, residual support = 58.1:
HN VAL 4 - QG2 VAL 4 16.667% * 81.7869% (1.00 5.86 70.87) = 81.787% kept
HN THR 11 - QG2 VAL 4 16.667% * 6.8669% (0.31 1.59 1.60) = 6.867% kept
HN LEU 50 - QG2 VAL 4 16.667% * 4.7217% (0.92 0.37 0.37) = 4.722% kept
HN ASP- 104 - QG2 VAL 4 16.667% * 3.8464% (0.84 0.33 0.02) = 3.846% kept
HN GLU- 98 - QG2 VAL 4 16.667% * 1.4856% (0.31 0.34 0.02) = 1.486% kept
HN ARG+ 110 - QG2 VAL 4 16.667% * 1.2925% (0.22 0.42 0.02) = 1.293% kept
Peak 1168 (8.00, 0.71, 61.60 ppm):
4 chemical-shift based assignments, quality = 0.958, support = 3.62, residual support = 13.6:
HN ALA 24 - QG2 VAL 4 25.000% * 64.1049% (1.00 4.67 20.09) = 64.105% kept
HN LYS+ 109 - QG2 VAL 4 25.000% * 27.0204% (0.95 2.08 2.66) = 27.020% kept
HN ALA 65 - QG2 VAL 4 25.000% * 7.2607% (0.84 0.63 0.13) = 7.261% kept
HD21 ASN 12 - QG2 VAL 4 25.000% * 1.6139% (0.14 0.87 0.23) = 1.614% kept
Peak 1169 (4.53, 0.71, 61.60 ppm):
11 chemical-shift based assignments, quality = 0.933, support = 1.8, residual support = 2.56:
HA PRO 23 - QG2 VAL 4 9.091% * 39.2703% (0.99 2.66 4.96) = 39.270% kept
HA LYS+ 20 - QG2 VAL 4 9.091% * 22.4347% (0.95 1.59 1.58) = 22.435% kept
HA PHE 91 - QG2 VAL 4 9.091% * 19.3745% (0.90 1.45 0.96) = 19.375% kept
HA SER 45 - QG2 VAL 4 9.091% * 11.4848% (0.92 0.84 0.40) = 11.485% kept
HA THR 41 - QG2 VAL 4 9.091% * 5.1429% (0.95 0.37 0.02) = 5.143% kept
HB THR 10 - QG2 VAL 4 9.091% * 1.2256% (0.25 0.33 1.69) = 1.226% kept
HA TYR 100 - QG2 VAL 4 9.091% * 0.6320% (0.49 0.09 0.02) = 0.632%
HB THR 11 - QG2 VAL 4 9.091% * 0.1686% (0.57 0.02 1.60) = 0.169%
HA ASP- 93 - QG2 VAL 4 9.091% * 0.1224% (0.41 0.02 0.02) = 0.122%
HA MET 96 - QG2 VAL 4 9.091% * 0.0919% (0.31 0.02 0.02) = 0.092%
HA THR 14 - QG2 VAL 4 9.091% * 0.0522% (0.18 0.02 0.02) = 0.052%
Peak 1170 (4.53, 0.63, 62.90 ppm):
11 chemical-shift based assignments, quality = 0.925, support = 3.11, residual support = 2.65:
HA PRO 23 - QG1 VAL 4 9.091% * 39.3588% (0.99 4.28 4.96) = 39.359% kept
HA LYS+ 20 - QG1 VAL 4 9.091% * 32.1737% (0.95 3.67 1.58) = 32.174% kept
HA PHE 91 - QG1 VAL 4 9.091% * 9.0218% (0.90 1.08 0.96) = 9.022% kept
HA SER 45 - QG1 VAL 4 9.091% * 7.9851% (0.92 0.93 0.40) = 7.985% kept
HA THR 41 - QG1 VAL 4 9.091% * 5.9932% (0.95 0.68 0.02) = 5.993% kept
HB THR 11 - QG1 VAL 4 9.091% * 2.7176% (0.57 0.52 1.60) = 2.718% kept
HB THR 10 - QG1 VAL 4 9.091% * 1.7337% (0.25 0.75 1.69) = 1.734% kept
HA TYR 100 - QG1 VAL 4 9.091% * 0.8502% (0.49 0.19 0.02) = 0.850%
HA ASP- 93 - QG1 VAL 4 9.091% * 0.0762% (0.41 0.02 0.02) = 0.076%
HA MET 96 - QG1 VAL 4 9.091% * 0.0572% (0.31 0.02 0.02) = 0.057%
HA THR 14 - QG1 VAL 4 9.091% * 0.0325% (0.18 0.02 0.02) = 0.032%
Peak 1171 (4.53, 4.36, 60.31 ppm):
11 chemical-shift based assignments, quality = 0.822, support = 2.51, residual support = 2.97:
HA PRO 23 - HA VAL 4 9.091% * 50.7445% (0.87 3.90 4.96) = 50.745% kept
HA LYS+ 20 - HA VAL 4 9.091% * 19.7107% (0.83 1.59 1.58) = 19.711% kept
HA SER 45 - HA VAL 4 9.091% * 11.8297% (0.81 0.98 0.40) = 11.830% kept
HA PHE 91 - HA VAL 4 9.091% * 9.7216% (0.79 0.83 0.96) = 9.722% kept
HA THR 41 - HA VAL 4 9.091% * 4.3066% (0.83 0.35 0.02) = 4.307% kept
HA MET 96 - HA VAL 4 9.091% * 1.7984% (0.27 0.44 0.02) = 1.798% kept
HA TYR 100 - HA VAL 4 9.091% * 1.5204% (0.43 0.24 0.02) = 1.520% kept
HB THR 11 - HA VAL 4 9.091% * 0.1486% (0.50 0.02 1.60) = 0.149%
HA ASP- 93 - HA VAL 4 9.091% * 0.1079% (0.36 0.02 0.02) = 0.108%
HB THR 10 - HA VAL 4 9.091% * 0.0655% (0.22 0.02 1.69) = 0.065%
HA THR 14 - HA VAL 4 9.091% * 0.0460% (0.15 0.02 0.02) = 0.046%
Peak 1172 (7.99, 4.36, 60.31 ppm):
4 chemical-shift based assignments, quality = 0.711, support = 4.56, residual support = 13.9:
HN ALA 24 - HA VAL 4 25.000% * 66.8033% (0.76 6.01 20.09) = 66.803% kept
HN LYS+ 109 - HA VAL 4 25.000% * 18.4860% (0.57 2.23 2.66) = 18.486% kept
HN ALA 65 - HA VAL 4 25.000% * 9.1876% (0.88 0.72 0.13) = 9.188% kept
HD21 ASN 12 - HA VAL 4 25.000% * 5.5232% (0.33 1.15 0.23) = 5.523% kept
Peak 1173 (8.85, 4.36, 60.31 ppm):
3 chemical-shift based assignments, quality = 0.848, support = 5.74, residual support = 44.3:
O HN TYR 5 - HA VAL 4 33.333% * 94.0416% (0.86 10.0 6.01 47.09) = 94.042% kept
HN MET 18 - HA VAL 4 33.333% * 5.9287% (0.70 1.0 1.54 0.85) = 5.929% kept
HN THR 62 - HA VAL 4 33.333% * 0.0296% (0.27 1.0 0.02 0.02) = 0.030%
Peak 1174 (8.37, 4.36, 60.31 ppm):
7 chemical-shift based assignments, quality = 0.698, support = 5.22, residual support = 62.5:
O HN VAL 4 - HA VAL 4 14.286% * 86.7654% (0.73 10.0 5.74 70.87) = 86.765% kept
HN THR 11 - HA VAL 4 14.286% * 5.3473% (0.57 1.0 1.59 1.60) = 5.347% kept
HN GLU- 3 - HA VAL 4 14.286% * 4.1978% (0.22 1.0 3.24 21.31) = 4.198% kept
HN LEU 50 - HA VAL 4 14.286% * 2.0668% (0.53 1.0 0.66 0.37) = 2.067% kept
HN ASP- 104 - HA VAL 4 14.286% * 1.5519% (0.88 1.0 0.30 0.02) = 1.552% kept
HN ASP- 105 - HA VAL 4 14.286% * 0.0354% (0.30 1.0 0.02 0.02) = 0.035%
HN ASN 88 - HA VAL 4 14.286% * 0.0354% (0.30 1.0 0.02 0.02) = 0.035%
Peak 1175 (8.37, 0.63, 62.90 ppm):
7 chemical-shift based assignments, quality = 0.733, support = 4.56, residual support = 49.7:
HN VAL 4 - QG1 VAL 4 14.286% * 66.1685% (0.84 5.82 70.87) = 66.169% kept
HN THR 11 - QG1 VAL 4 14.286% * 15.4795% (0.65 1.76 1.60) = 15.480% kept
HN GLU- 3 - QG1 VAL 4 14.286% * 11.8962% (0.25 3.51 21.31) = 11.896% kept
HN ASP- 104 - QG1 VAL 4 14.286% * 3.1848% (1.00 0.23 0.02) = 3.185% kept
HN LEU 50 - QG1 VAL 4 14.286% * 3.0854% (0.61 0.37 0.37) = 3.085% kept
HN ASP- 105 - QG1 VAL 4 14.286% * 0.0928% (0.34 0.02 0.02) = 0.093%
HN ASN 88 - QG1 VAL 4 14.286% * 0.0928% (0.34 0.02 0.02) = 0.093%
Peak 1176 (5.38, 0.63, 62.90 ppm):
2 chemical-shift based assignments, quality = 0.546, support = 3.88, residual support = 25.3:
T HA LYS+ 21 - QG1 VAL 4 50.000% * 78.6955% (0.65 10.00 3.80 19.46) = 78.695% kept
T HA TYR 5 - QG1 VAL 4 50.000% * 21.3045% (0.18 10.00 4.14 47.09) = 21.305% kept
Peak 1177 (1.30, 1.69, 35.72 ppm):
12 chemical-shift based assignments, quality = 0.34, support = 1.81, residual support = 13.3:
HB3 LYS+ 21 - HB VAL 4 8.333% * 37.5534% (0.42 2.11 19.46) = 37.553% kept
QG LYS+ 21 - HB VAL 4 8.333% * 29.2075% (0.29 2.40 19.46) = 29.207% kept
QG2 THR 10 - HB VAL 4 8.333% * 12.6992% (0.17 1.74 1.69) = 12.699% kept
HG12 ILE 48 - HB VAL 4 8.333% * 10.1474% (0.42 0.57 0.02) = 10.147% kept
QG LYS+ 92 - HB VAL 4 8.333% * 5.7310% (0.41 0.33 0.02) = 5.731% kept
HG2 LYS+ 20 - HB VAL 4 8.333% * 3.1387% (0.18 0.41 1.58) = 3.139% kept
HB3 LEU 31 - HB VAL 4 8.333% * 1.0418% (0.22 0.11 0.02) = 1.042% kept
HB3 LYS+ 58 - HB VAL 4 8.333% * 0.1460% (0.17 0.02 0.17) = 0.146%
HG3 LYS+ 58 - HB VAL 4 8.333% * 0.1282% (0.15 0.02 0.17) = 0.128%
QG LYS+ 99 - HB VAL 4 8.333% * 0.0744% (0.09 0.02 0.02) = 0.074%
HG13 ILE 79 - HB VAL 4 8.333% * 0.0744% (0.09 0.02 0.02) = 0.074%
QB ALA 116 - HB VAL 4 8.333% * 0.0580% (0.07 0.02 0.02) = 0.058%
Peak 1178 (1.50, 0.63, 62.90 ppm):
8 chemical-shift based assignments, quality = 0.517, support = 3.47, residual support = 13.5:
T QD LYS+ 21 - QG1 VAL 4 12.500% * 37.3462% (0.45 10.00 5.47 19.46) = 37.346% kept
T HB2 LYS+ 21 - QG1 VAL 4 12.500% * 31.2636% (0.38 10.00 3.80 19.46) = 31.264% kept
T QD LYS+ 32 - QG1 VAL 4 12.500% * 23.9683% (0.69 10.00 0.84 0.57) = 23.968% kept
QG LYS+ 33 - QG1 VAL 4 12.500% * 2.0237% (0.90 1.00 0.54 0.02) = 2.024% kept
HB3 LYS+ 58 - QG1 VAL 4 12.500% * 1.8596% (0.87 1.00 0.51 0.17) = 1.860% kept
HG12 ILE 9 - QG1 VAL 4 12.500% * 1.7612% (1.00 1.00 0.42 0.02) = 1.761% kept
HB3 ARG+ 47 - QG1 VAL 4 12.500% * 1.6125% (0.97 1.00 0.40 0.02) = 1.612% kept
T QD LYS+ 118 - QG1 VAL 4 12.500% * 0.1649% (0.20 10.00 0.02 0.02) = 0.165%
Peak 1179 (1.30, 0.63, 62.90 ppm):
12 chemical-shift based assignments, quality = 0.659, support = 4.64, residual support = 13.5:
T HB3 LYS+ 21 - QG1 VAL 4 8.333% * 50.2109% (0.76 10.00 5.57 19.46) = 50.211% kept
T QG2 THR 10 - QG1 VAL 4 8.333% * 26.5540% (0.40 10.00 3.17 1.69) = 26.554% kept
QG LYS+ 21 - QG1 VAL 4 8.333% * 16.7367% (0.87 1.00 5.87 19.46) = 16.737% kept
T HB3 LEU 31 - QG1 VAL 4 8.333% * 2.8115% (0.73 10.00 0.12 0.02) = 2.812% kept
HG2 LYS+ 20 - QG1 VAL 4 8.333% * 1.1839% (0.22 1.00 1.62 1.58) = 1.184% kept
HG12 ILE 48 - QG1 VAL 4 8.333% * 0.9422% (1.00 1.00 0.29 0.02) = 0.942%
QG LYS+ 92 - QG1 VAL 4 8.333% * 0.8784% (1.00 1.00 0.27 0.02) = 0.878%
HB3 LYS+ 58 - QG1 VAL 4 8.333% * 0.6014% (0.36 1.00 0.51 0.17) = 0.601%
QG LYS+ 99 - QG1 VAL 4 8.333% * 0.0247% (0.38 1.00 0.02 0.02) = 0.025%
HG13 ILE 79 - QG1 VAL 4 8.333% * 0.0247% (0.38 1.00 0.02 0.02) = 0.025%
QB ALA 116 - QG1 VAL 4 8.333% * 0.0203% (0.31 1.00 0.02 0.02) = 0.020%
HG3 LYS+ 58 - QG1 VAL 4 8.333% * 0.0115% (0.18 1.00 0.02 0.17) = 0.012%
Peak 1180 (1.50, 0.71, 61.60 ppm):
8 chemical-shift based assignments, quality = 0.802, support = 0.763, residual support = 4.27:
T HB3 ARG+ 47 - QG2 VAL 4 12.500% * 62.9845% (0.97 10.00 0.40 0.02) = 62.984% kept
QD LYS+ 32 - QG2 VAL 4 12.500% * 13.5476% (0.69 1.00 1.21 0.57) = 13.548% kept
QD LYS+ 21 - QG2 VAL 4 12.500% * 12.6655% (0.45 1.00 1.73 19.46) = 12.666% kept
HB2 LYS+ 21 - QG2 VAL 4 12.500% * 8.8339% (0.38 1.00 1.44 19.46) = 8.834% kept
QG LYS+ 33 - QG2 VAL 4 12.500% * 1.2923% (0.90 1.00 0.09 0.02) = 1.292% kept
HG12 ILE 9 - QG2 VAL 4 12.500% * 0.3260% (1.00 1.00 0.02 0.02) = 0.326%
HB3 LYS+ 58 - QG2 VAL 4 12.500% * 0.2855% (0.87 1.00 0.02 0.17) = 0.286%
QD LYS+ 118 - QG2 VAL 4 12.500% * 0.0647% (0.20 1.00 0.02 0.02) = 0.065%
Peak 1181 (4.22, 0.71, 61.60 ppm):
11 chemical-shift based assignments, quality = 0.88, support = 3.25, residual support = 17.6:
HA GLU- 3 - QG2 VAL 4 9.091% * 82.3755% (0.95 3.86 21.31) = 82.375% kept
HA LYS+ 92 - QG2 VAL 4 9.091% * 8.2187% (0.76 0.48 0.02) = 8.219% kept
HA THR 2 - QG2 VAL 4 9.091% * 3.7460% (0.25 0.67 0.02) = 3.746% kept
HB THR 2 - QG2 VAL 4 9.091% * 3.7006% (0.76 0.21 0.02) = 3.701% kept
HA ALA 116 - QG2 VAL 4 9.091% * 0.4476% (0.99 0.02 0.02) = 0.448%
HB THR 85 - QG2 VAL 4 9.091% * 0.4476% (0.99 0.02 0.02) = 0.448%
HA LYS+ 99 - QG2 VAL 4 9.091% * 0.3451% (0.76 0.02 0.02) = 0.345%
HA GLU- 101 - QG2 VAL 4 9.091% * 0.3102% (0.69 0.02 0.02) = 0.310%
HA MET 26 - QG2 VAL 4 9.091% * 0.1540% (0.34 0.02 2.11) = 0.154%
HA GLU- 94 - QG2 VAL 4 9.091% * 0.1540% (0.34 0.02 0.02) = 0.154%
HA1 GLY 76 - QG2 VAL 4 9.091% * 0.1005% (0.22 0.02 0.02) = 0.101%
Peak 1182 (1.51, 1.69, 35.72 ppm):
8 chemical-shift based assignments, quality = 0.39, support = 1.84, residual support = 11.4:
QD LYS+ 21 - HB VAL 4 12.500% * 58.0650% (0.41 2.59 19.46) = 58.065% kept
QD LYS+ 32 - HB VAL 4 12.500% * 21.2886% (0.45 0.88 0.57) = 21.289% kept
HG12 ILE 9 - HB VAL 4 12.500% * 13.9219% (0.32 0.79 0.02) = 13.922% kept
QG LYS+ 33 - HB VAL 4 12.500% * 5.5799% (0.18 0.56 0.02) = 5.580% kept
HB3 LYS+ 58 - HB VAL 4 12.500% * 0.3940% (0.36 0.02 0.17) = 0.394%
QD LYS+ 118 - HB VAL 4 12.500% * 0.3136% (0.29 0.02 0.02) = 0.314%
HB3 ARG+ 47 - HB VAL 4 12.500% * 0.2551% (0.24 0.02 0.02) = 0.255%
HG2 LYS+ 66 - HB VAL 4 12.500% * 0.1820% (0.17 0.02 0.02) = 0.182%
Peak 1183 (0.79, 5.41, 53.84 ppm):
4 chemical-shift based assignments, quality = 0.62, support = 3.76, residual support = 26.9:
QD2 LEU 7 - HA TYR 5 25.000% * 65.1942% (0.73 4.02 37.29) = 65.194% kept
QG2 THR 10 - HA TYR 5 25.000% * 32.3867% (0.42 3.50 8.06) = 32.387% kept
QD2 LEU 61 - HA TYR 5 25.000% * 2.0951% (0.30 0.31 0.02) = 2.095% kept
QD2 LEU 28 - HA TYR 5 25.000% * 0.3240% (0.73 0.02 0.02) = 0.324%
Peak 1184 (0.64, 5.41, 53.84 ppm):
5 chemical-shift based assignments, quality = 0.532, support = 3.71, residual support = 39.6:
T QG1 VAL 4 - HA TYR 5 20.000% * 77.3516% (0.56 10.00 4.14 47.09) = 77.352% kept
QD1 ILE 48 - HA TYR 5 20.000% * 8.1590% (0.59 1.00 2.01 1.95) = 8.159% kept
QD1 LEU 31 - HA TYR 5 20.000% * 5.5300% (0.48 1.00 1.69 0.97) = 5.530% kept
QB ALA 24 - HA TYR 5 20.000% * 5.3321% (0.33 1.00 2.35 49.93) = 5.332% kept
QG2 THR 10 - HA TYR 5 20.000% * 3.6273% (0.15 1.00 3.50 8.06) = 3.627% kept
Peak 1185 (2.74, 2.59, 40.57 ppm):
4 chemical-shift based assignments, quality = 0.694, support = 3.44, residual support = 89.2:
O T HB2 TYR 5 - HB3 TYR 5 25.000% * 85.8062% (0.79 10.0 10.00 3.20 97.15) = 85.806% kept
T HB2 TYR 5 - HB3 ASP- 6 25.000% * 13.7564% (0.13 1.0 10.00 5.05 42.14) = 13.756% kept
HG2 GLU- 36 - HB3 ASP- 6 25.000% * 0.3799% (0.08 1.0 1.00 0.82 0.02) = 0.380%
HG2 GLU- 36 - HB3 TYR 5 25.000% * 0.0575% (0.53 1.0 1.00 0.02 0.30) = 0.058%
Peak 1186 (2.59, 2.75, 40.57 ppm):
16 chemical-shift based assignments, quality = 0.476, support = 3.84, residual support = 69.5:
O T HB3 TYR 5 - HB2 TYR 5 6.250% * 50.5750% (0.59 10.0 10.00 3.20 97.15) = 50.575% kept
T HB3 ASP- 6 - HB2 TYR 5 6.250% * 36.7250% (0.43 1.0 10.00 5.05 42.14) = 36.725% kept
T HB3 TYR 5 - HB2 ASP- 6 6.250% * 5.4351% (0.06 1.0 10.00 3.78 42.14) = 5.435% kept
O T HB3 ASP- 6 - HB2 ASP- 6 6.250% * 3.9467% (0.05 10.0 10.00 3.38 41.57) = 3.947% kept
HB3 ASP- 75 - HB2 TYR 5 6.250% * 2.4685% (0.58 1.0 1.00 1.00 38.33) = 2.468% kept
HB3 ASP- 75 - HB2 ASP- 6 6.250% * 0.6264% (0.06 1.0 1.00 2.36 11.92) = 0.626%
HB3 ASP- 93 - HB2 TYR 5 6.250% * 0.0533% (0.62 1.0 1.00 0.02 0.02) = 0.053%
HB3 HIS 80 - HB2 TYR 5 6.250% * 0.0533% (0.62 1.0 1.00 0.02 0.02) = 0.053%
QE LYS+ 99 - HB2 TYR 5 6.250% * 0.0346% (0.40 1.0 1.00 0.02 0.02) = 0.035%
QB ASN 29 - HB2 TYR 5 6.250% * 0.0324% (0.38 1.0 1.00 0.02 0.02) = 0.032%
QG MET 18 - HB2 TYR 5 6.250% * 0.0281% (0.33 1.0 1.00 0.02 0.86) = 0.028%
HB3 ASP- 93 - HB2 ASP- 6 6.250% * 0.0057% (0.07 1.0 1.00 0.02 0.02) = 0.006%
HB3 HIS 80 - HB2 ASP- 6 6.250% * 0.0057% (0.07 1.0 1.00 0.02 0.02) = 0.006%
QE LYS+ 99 - HB2 ASP- 6 6.250% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004%
QB ASN 29 - HB2 ASP- 6 6.250% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.003%
QG MET 18 - HB2 ASP- 6 6.250% * 0.0030% (0.04 1.0 1.00 0.02 0.02) = 0.003%
Peak 1187 (1.65, 2.75, 40.57 ppm):
26 chemical-shift based assignments, quality = 0.525, support = 3.96, residual support = 37.0:
HB2 LEU 7 - HB2 TYR 5 3.846% * 42.1631% (0.62 3.95 37.29) = 42.163% kept
HG LEU 7 - HB2 TYR 5 3.846% * 41.8146% (0.60 4.05 37.29) = 41.815% kept
HB2 LEU 7 - HB2 ASP- 6 3.846% * 5.8611% (0.07 5.11 44.25) = 5.861% kept
HG LEU 7 - HB2 ASP- 6 3.846% * 5.4591% (0.06 4.92 44.25) = 5.459% kept
HB VAL 73 - HB2 TYR 5 3.846% * 2.5207% (0.11 1.35 28.18) = 2.521% kept
HD3 LYS+ 34 - HB2 TYR 5 3.846% * 0.8907% (0.19 0.27 0.02) = 0.891%
QB LYS+ 118 - HB2 TYR 5 3.846% * 0.1974% (0.58 0.02 0.02) = 0.197%
QD LYS+ 119 - HB2 TYR 5 3.846% * 0.1855% (0.54 0.02 0.02) = 0.186%
QD LYS+ 99 - HB2 TYR 5 3.846% * 0.1787% (0.52 0.02 0.02) = 0.179%
QD LYS+ 120 - HB2 TYR 5 3.846% * 0.1635% (0.48 0.02 0.02) = 0.163%
QD LYS+ 92 - HB2 TYR 5 3.846% * 0.1553% (0.45 0.02 0.02) = 0.155%
HB2 ARG+ 47 - HB2 TYR 5 3.846% * 0.1211% (0.35 0.02 0.02) = 0.121%
HG2 LYS+ 34 - HB2 TYR 5 3.846% * 0.0803% (0.23 0.02 0.02) = 0.080%
HD3 LYS+ 33 - HB2 TYR 5 3.846% * 0.0423% (0.12 0.02 1.02) = 0.042%
HB3 LYS+ 58 - HB2 TYR 5 3.846% * 0.0312% (0.09 0.02 0.33) = 0.031%
QB LYS+ 118 - HB2 ASP- 6 3.846% * 0.0212% (0.06 0.02 0.02) = 0.021%
QD LYS+ 119 - HB2 ASP- 6 3.846% * 0.0199% (0.06 0.02 0.02) = 0.020%
QD LYS+ 99 - HB2 ASP- 6 3.846% * 0.0192% (0.06 0.02 0.02) = 0.019%
QD LYS+ 120 - HB2 ASP- 6 3.846% * 0.0176% (0.05 0.02 0.02) = 0.018%
QD LYS+ 92 - HB2 ASP- 6 3.846% * 0.0167% (0.05 0.02 0.02) = 0.017%
HB2 ARG+ 47 - HB2 ASP- 6 3.846% * 0.0130% (0.04 0.02 0.02) = 0.013%
HG2 LYS+ 34 - HB2 ASP- 6 3.846% * 0.0086% (0.03 0.02 0.02) = 0.009%
HD3 LYS+ 34 - HB2 ASP- 6 3.846% * 0.0071% (0.02 0.02 0.02) = 0.007%
HD3 LYS+ 33 - HB2 ASP- 6 3.846% * 0.0045% (0.01 0.02 0.02) = 0.005%
HB VAL 73 - HB2 ASP- 6 3.846% * 0.0040% (0.01 0.02 0.02) = 0.004%
HB3 LYS+ 58 - HB2 ASP- 6 3.846% * 0.0034% (0.01 0.02 0.02) = 0.003%
Peak 1188 (0.81, 2.75, 40.57 ppm):
14 chemical-shift based assignments, quality = 0.267, support = 5.04, residual support = 31.2:
T QD2 LEU 7 - HB2 TYR 5 7.143% * 77.2292% (0.26 10.00 5.74 37.29) = 77.229% kept
QG2 THR 10 - HB2 TYR 5 7.143% * 15.7292% (0.39 1.00 2.68 8.06) = 15.729% kept
QG2 ILE 79 - HB2 TYR 5 7.143% * 3.7118% (0.17 1.00 1.42 1.79) = 3.712% kept
QD2 LEU 7 - HB2 ASP- 6 7.143% * 2.3453% (0.03 1.00 5.65 44.25) = 2.345% kept
QD2 LEU 61 - HB2 TYR 5 7.143% * 0.7075% (0.62 1.00 0.08 0.02) = 0.708%
QD2 LEU 28 - HB2 TYR 5 7.143% * 0.0914% (0.30 1.00 0.02 0.02) = 0.091%
HG LEU 71 - HB2 TYR 5 7.143% * 0.0772% (0.26 1.00 0.02 0.02) = 0.077%
QG2 VAL 84 - HB2 TYR 5 7.143% * 0.0468% (0.16 1.00 0.02 0.02) = 0.047%
QD2 LEU 61 - HB2 ASP- 6 7.143% * 0.0201% (0.07 1.00 0.02 0.02) = 0.020%
QG2 THR 10 - HB2 ASP- 6 7.143% * 0.0126% (0.04 1.00 0.02 1.47) = 0.013%
QD2 LEU 28 - HB2 ASP- 6 7.143% * 0.0098% (0.03 1.00 0.02 0.02) = 0.010%
HG LEU 71 - HB2 ASP- 6 7.143% * 0.0083% (0.03 1.00 0.02 0.02) = 0.008%
QG2 ILE 79 - HB2 ASP- 6 7.143% * 0.0056% (0.02 1.00 0.02 0.02) = 0.006%
QG2 VAL 84 - HB2 ASP- 6 7.143% * 0.0050% (0.02 1.00 0.02 0.02) = 0.005%
Peak 1190 (6.44, 5.41, 53.84 ppm):
1 chemical-shift based assignment, quality = 0.695, support = 3.84, residual support = 97.2:
T QE TYR 5 - HA TYR 5 100.000% *100.0000% (0.70 10.00 3.84 97.15) = 100.000% kept
Peak 1191 (6.71, 5.41, 53.84 ppm):
2 chemical-shift based assignments, quality = 0.712, support = 5.63, residual support = 92.5:
T QD TYR 5 - HA TYR 5 50.000% * 94.9014% (0.72 10.00 5.86 97.15) = 94.901% kept
QD PHE 51 - HA TYR 5 50.000% * 5.0986% (0.56 1.00 1.38 5.74) = 5.099% kept
Peak 1192 (7.58, 5.41, 53.84 ppm):
4 chemical-shift based assignments, quality = 0.241, support = 3.78, residual support = 23.2:
HN ASP- 75 - HA TYR 5 25.000% * 58.3183% (0.25 4.95 38.33) = 58.318% kept
HN LYS+ 21 - HA TYR 5 25.000% * 21.8525% (0.30 1.54 3.09) = 21.853% kept
HN TYR 77 - HA TYR 5 25.000% * 19.4926% (0.15 2.85 1.05) = 19.493% kept
HE21 GLN 56 - HA TYR 5 25.000% * 0.3366% (0.36 0.02 0.02) = 0.337%
Peak 1193 (8.86, 5.41, 53.84 ppm):
3 chemical-shift based assignments, quality = 0.729, support = 6.33, residual support = 90.1:
O HN TYR 5 - HA TYR 5 33.333% * 92.6277% (0.73 10.0 6.70 97.15) = 92.628% kept
HN MET 18 - HA TYR 5 33.333% * 7.3517% (0.66 1.0 1.77 0.86) = 7.352% kept
HN THR 62 - HA TYR 5 33.333% * 0.0206% (0.16 1.0 0.02 0.02) = 0.021%
Peak 1194 (9.24, 5.41, 53.84 ppm):
3 chemical-shift based assignments, quality = 0.702, support = 5.15, residual support = 37.4:
O HN ASP- 6 - HA TYR 5 33.333% * 85.7799% (0.71 10.0 5.46 42.14) = 85.780% kept
HN GLY 76 - HA TYR 5 33.333% * 13.8703% (0.68 1.0 3.38 8.81) = 13.870% kept
HN HIS 80 - HA TYR 5 33.333% * 0.3498% (0.73 1.0 0.08 0.02) = 0.350%
Peak 1195 (6.71, 2.75, 40.57 ppm):
4 chemical-shift based assignments, quality = 0.525, support = 3.7, residual support = 56.3:
O T QD TYR 5 - HB2 TYR 5 25.000% * 52.9881% (0.61 10.0 10.00 4.84 97.15) = 52.988% kept
T QD PHE 51 - HB2 TYR 5 25.000% * 41.3131% (0.48 1.0 10.00 2.06 5.74) = 41.313% kept
T QD TYR 5 - HB2 ASP- 6 25.000% * 5.6944% (0.07 1.0 10.00 4.94 42.14) = 5.694% kept
QD PHE 51 - HB2 ASP- 6 25.000% * 0.0044% (0.05 1.0 1.00 0.02 1.54) = 0.004%
Peak 1196 (8.86, 2.75, 40.57 ppm):
6 chemical-shift based assignments, quality = 0.611, support = 5.04, residual support = 91.3:
O HN TYR 5 - HB2 TYR 5 16.667% * 93.0952% (0.62 10.0 5.28 97.15) = 93.095% kept
HN MET 18 - HB2 TYR 5 16.667% * 5.0527% (0.56 1.0 1.21 0.86) = 5.053% kept
HN TYR 5 - HB2 ASP- 6 16.667% * 1.8202% (0.07 1.0 3.64 42.14) = 1.820% kept
HN THR 62 - HB2 TYR 5 16.667% * 0.0207% (0.14 1.0 0.02 0.02) = 0.021%
HN MET 18 - HB2 ASP- 6 16.667% * 0.0090% (0.06 1.0 0.02 0.02) = 0.009%
HN THR 62 - HB2 ASP- 6 16.667% * 0.0022% (0.01 1.0 0.02 0.02) = 0.002%
Peak 1197 (9.25, 2.75, 40.57 ppm):
6 chemical-shift based assignments, quality = 0.513, support = 5.63, residual support = 32.6:
HN ASP- 6 - HB2 TYR 5 16.667% * 56.1620% (0.62 1.0 7.30 42.14) = 56.162% kept
HN GLY 76 - HB2 TYR 5 16.667% * 21.9789% (0.62 1.0 2.86 8.81) = 21.979% kept
O HN ASP- 6 - HB2 ASP- 6 16.667% * 16.5286% (0.07 10.0 4.91 41.57) = 16.529% kept
HN GLY 76 - HB2 ASP- 6 16.667% * 2.5785% (0.07 1.0 3.12 6.43) = 2.579% kept
HN HIS 80 - HB2 TYR 5 16.667% * 2.4281% (0.56 1.0 0.35 0.02) = 2.428% kept
HN HIS 80 - HB2 ASP- 6 16.667% * 0.3239% (0.06 1.0 0.44 0.02) = 0.324%
Peak 1198 (6.71, 2.59, 40.57 ppm):
4 chemical-shift based assignments, quality = 0.641, support = 3.38, residual support = 55.5:
O T QD TYR 5 - HB3 TYR 5 25.000% * 51.4198% (0.80 10.0 10.00 4.35 97.15) = 51.420% kept
T QD PHE 51 - HB3 TYR 5 25.000% * 33.9717% (0.62 1.0 10.00 1.69 5.74) = 33.972% kept
T QD TYR 5 - HB3 ASP- 6 25.000% * 8.2436% (0.13 1.0 10.00 5.31 42.14) = 8.244% kept
T QD PHE 51 - HB3 ASP- 6 25.000% * 6.3649% (0.10 1.0 10.00 1.98 1.54) = 6.365% kept
Peak 1199 (8.86, 2.59, 40.57 ppm):
6 chemical-shift based assignments, quality = 0.794, support = 4.79, residual support = 89.8:
O HN TYR 5 - HB3 TYR 5 16.667% * 91.2523% (0.82 10.0 5.05 97.15) = 91.252% kept
HN MET 18 - HB3 TYR 5 16.667% * 6.0781% (0.73 1.0 1.49 0.86) = 6.078% kept
HN TYR 5 - HB3 ASP- 6 16.667% * 2.6329% (0.13 1.0 3.60 42.14) = 2.633% kept
HN THR 62 - HB3 TYR 5 16.667% * 0.0203% (0.18 1.0 0.02 0.02) = 0.020%
HN MET 18 - HB3 ASP- 6 16.667% * 0.0131% (0.12 1.0 0.02 0.02) = 0.013%
HN THR 62 - HB3 ASP- 6 16.667% * 0.0033% (0.03 1.0 0.02 0.02) = 0.003%
Peak 1200 (9.23, 2.59, 40.57 ppm):
6 chemical-shift based assignments, quality = 0.46, support = 4.9, residual support = 35.3:
HN ASP- 6 - HB3 TYR 5 16.667% * 52.1137% (0.65 1.0 5.86 42.14) = 52.114% kept
O HN ASP- 6 - HB3 ASP- 6 16.667% * 28.5278% (0.10 10.0 5.28 41.57) = 28.528% kept
HN GLY 76 - HB3 TYR 5 16.667% * 14.4899% (0.59 1.0 1.80 8.81) = 14.490% kept
HN GLY 76 - HB3 ASP- 6 16.667% * 3.2727% (0.10 1.0 2.53 6.43) = 3.273% kept
HN HIS 80 - HB3 TYR 5 16.667% * 0.8516% (0.79 1.0 0.08 0.02) = 0.852%
HN HIS 80 - HB3 ASP- 6 16.667% * 0.7443% (0.13 1.0 0.43 0.02) = 0.744%
Peak 1201 (8.93, 4.96, 54.16 ppm):
3 chemical-shift based assignments, quality = 0.73, support = 5.45, residual support = 44.0:
O HN LEU 7 - HA ASP- 6 33.333% * 99.5398% (0.73 10.0 5.47 44.25) = 99.540% kept
HN VAL 43 - HA ASP- 6 33.333% * 0.4292% (0.23 1.0 0.28 0.02) = 0.429%
HN SER 27 - HA ASP- 6 33.333% * 0.0310% (0.23 1.0 0.02 0.02) = 0.031%
Peak 1202 (4.95, 2.78, 40.90 ppm):
3 chemical-shift based assignments, quality = 0.738, support = 3.45, residual support = 39.5:
O T HA ASP- 6 - HB2 ASP- 6 33.333% * 95.0073% (0.73 10.0 10.00 3.59 41.57) = 95.007% kept
HA GLU- 19 - HB2 ASP- 6 33.333% * 4.8630% (0.99 1.0 1.00 0.75 0.02) = 4.863% kept
HA ILE 48 - HB2 ASP- 6 33.333% * 0.1297% (0.99 1.0 1.00 0.02 4.09) = 0.130%
Peak 1203 (9.23, 2.78, 40.90 ppm):
3 chemical-shift based assignments, quality = 0.759, support = 4.59, residual support = 36.4:
O HN ASP- 6 - HB2 ASP- 6 33.333% * 85.6746% (0.76 10.0 4.91 41.57) = 85.675% kept
HN GLY 76 - HB2 ASP- 6 33.333% * 12.0134% (0.69 1.0 3.12 6.43) = 12.013% kept
HN HIS 80 - HB2 ASP- 6 33.333% * 2.3120% (0.95 1.0 0.44 0.02) = 2.312% kept
Peak 1204 (2.61, 2.78, 40.90 ppm):
10 chemical-shift based assignments, quality = 0.82, support = 3.41, residual support = 39.7:
O T HB3 ASP- 6 - HB2 ASP- 6 10.000% * 65.8552% (0.99 10.0 10.00 3.38 41.57) = 65.855% kept
T HB3 TYR 5 - HB2 ASP- 6 10.000% * 27.3156% (0.41 1.0 10.00 3.78 42.14) = 27.316% kept
HB3 ASP- 75 - HB2 ASP- 6 10.000% * 6.5542% (0.84 1.0 1.00 2.36 11.92) = 6.554% kept
QB ASN 29 - HB2 ASP- 6 10.000% * 0.0664% (1.00 1.0 1.00 0.02 0.02) = 0.066%
QE LYS+ 99 - HB2 ASP- 6 10.000% * 0.0663% (1.00 1.0 1.00 0.02 0.02) = 0.066%
HB3 HIS 80 - HB2 ASP- 6 10.000% * 0.0430% (0.65 1.0 1.00 0.02 0.02) = 0.043%
HB3 ASP- 93 - HB2 ASP- 6 10.000% * 0.0376% (0.57 1.0 1.00 0.02 0.02) = 0.038%
HB3 ASP- 70 - HB2 ASP- 6 10.000% * 0.0227% (0.34 1.0 1.00 0.02 0.02) = 0.023%
QB MET 102 - HB2 ASP- 6 10.000% * 0.0205% (0.31 1.0 1.00 0.02 0.02) = 0.021%
HE3 LYS+ 32 - HB2 ASP- 6 10.000% * 0.0185% (0.28 1.0 1.00 0.02 0.02) = 0.018%
Peak 1205 (2.78, 2.61, 40.90 ppm):
6 chemical-shift based assignments, quality = 0.833, support = 3.4, residual support = 40.6:
O T HB2 ASP- 6 - HB3 ASP- 6 16.667% * 74.9585% (1.00 10.0 10.00 3.38 41.57) = 74.958% kept
T HB2 ASP- 6 - HB3 TYR 5 16.667% * 22.4619% (0.30 1.0 10.00 3.78 42.14) = 22.462% kept
HG2 GLU- 36 - HB3 ASP- 6 16.667% * 1.3875% (0.45 1.0 1.00 0.82 0.02) = 1.387% kept
QB ASN 88 - HB3 ASP- 6 16.667% * 1.1597% (0.99 1.0 1.00 0.31 0.02) = 1.160% kept
QB ASN 88 - HB3 TYR 5 16.667% * 0.0223% (0.30 1.0 1.00 0.02 0.11) = 0.022%
HG2 GLU- 36 - HB3 TYR 5 16.667% * 0.0101% (0.13 1.0 1.00 0.02 0.30) = 0.010%
Peak 1207 (4.96, 2.61, 40.90 ppm):
6 chemical-shift based assignments, quality = 0.837, support = 3.77, residual support = 40.9:
O T HA ASP- 6 - HB3 ASP- 6 16.667% * 75.2770% (1.00 10.0 10.00 3.89 41.57) = 75.277% kept
T HA ASP- 6 - HB3 TYR 5 16.667% * 22.5574% (0.30 1.0 10.00 3.64 42.14) = 22.557% kept
HA ILE 48 - HB3 ASP- 6 16.667% * 2.0842% (0.80 1.0 1.00 0.69 4.09) = 2.084% kept
HA GLU- 19 - HB3 ASP- 6 16.667% * 0.0487% (0.65 1.0 1.00 0.02 0.02) = 0.049%
HA ILE 48 - HB3 TYR 5 16.667% * 0.0181% (0.24 1.0 1.00 0.02 1.95) = 0.018%
HA GLU- 19 - HB3 TYR 5 16.667% * 0.0146% (0.19 1.0 1.00 0.02 0.93) = 0.015%
Peak 1208 (9.23, 2.61, 40.90 ppm):
6 chemical-shift based assignments, quality = 0.746, support = 4.89, residual support = 36.8:
O HN ASP- 6 - HB3 ASP- 6 16.667% * 79.7190% (0.80 10.0 5.28 41.57) = 79.719% kept
HN GLY 76 - HB3 ASP- 6 16.667% * 9.1454% (0.73 1.0 2.53 6.43) = 9.145% kept
HN ASP- 6 - HB3 TYR 5 16.667% * 6.9961% (0.24 1.0 5.86 42.14) = 6.996% kept
HN HIS 80 - HB3 ASP- 6 16.667% * 2.0799% (0.97 1.0 0.43 0.02) = 2.080% kept
HN GLY 76 - HB3 TYR 5 16.667% * 1.9452% (0.22 1.0 1.80 8.81) = 1.945% kept
HN HIS 80 - HB3 TYR 5 16.667% * 0.1143% (0.29 1.0 0.08 0.02) = 0.114%
Peak 1209 (2.60, 1.66, 26.66 ppm):
8 chemical-shift based assignments, quality = 0.869, support = 3.06, residual support = 28.8:
HB3 ASP- 6 - HG LEU 7 12.500% * 39.3742% (0.84 4.47 44.25) = 39.374% kept
HB3 TYR 5 - HG LEU 7 12.500% * 28.8468% (0.84 3.28 37.29) = 28.847% kept
HB3 ASP- 75 - HG LEU 7 12.500% * 16.5762% (0.99 1.59 3.64) = 16.576% kept
HB3 ASP- 93 - HG LEU 7 12.500% * 7.1138% (0.95 0.71 0.02) = 7.114% kept
HB3 HIS 80 - HG LEU 7 12.500% * 5.4952% (0.98 0.53 0.84) = 5.495% kept
QG MET 18 - HG LEU 7 12.500% * 1.2425% (0.38 0.31 0.02) = 1.242% kept
QE LYS+ 99 - HG LEU 7 12.500% * 1.1903% (0.80 0.14 0.02) = 1.190% kept
QB ASN 29 - HG LEU 7 12.500% * 0.1611% (0.76 0.02 0.02) = 0.161%
Peak 1210 (2.74, 1.66, 26.66 ppm):
3 chemical-shift based assignments, quality = 0.989, support = 3.99, residual support = 36.5:
T HB2 TYR 5 - HG LEU 7 33.333% * 97.9342% (1.00 10.00 4.05 37.29) = 97.934% kept
HG2 GLU- 36 - HG LEU 7 33.333% * 2.0464% (0.49 1.00 0.86 0.35) = 2.046% kept
HB3 PHE 51 - HG LEU 7 33.333% * 0.0194% (0.20 1.00 0.02 4.06) = 0.019%
Peak 1211 (2.59, 0.87, 26.34 ppm):
16 chemical-shift based assignments, quality = 0.779, support = 3.0, residual support = 27.5:
HB3 TYR 5 - QD1 LEU 7 6.250% * 35.6536% (0.98 1.00 3.54 37.29) = 35.654% kept
HB3 ASP- 6 - QD1 LEU 7 6.250% * 31.2517% (0.61 1.00 5.01 44.25) = 31.252% kept
T QG MET 18 - QD1 LEU 7 6.250% * 17.8849% (0.61 10.00 0.29 0.02) = 17.885% kept
HB3 ASP- 75 - QD1 LEU 7 6.250% * 9.1091% (0.87 1.00 1.02 3.64) = 9.109% kept
HB3 HIS 80 - QD1 LEU 7 6.250% * 5.3070% (0.98 1.00 0.53 0.84) = 5.307% kept
HB3 ASP- 93 - QD1 LEU 7 6.250% * 0.2053% (1.00 1.00 0.02 0.02) = 0.205%
T QG MET 18 - QD1 LEU 68 6.250% * 0.1902% (0.09 10.00 0.02 0.02) = 0.190%
QE LYS+ 99 - QD1 LEU 7 6.250% * 0.1165% (0.57 1.00 0.02 0.02) = 0.117%
QB ASN 29 - QD1 LEU 7 6.250% * 0.1083% (0.53 1.00 0.02 0.02) = 0.108%
HB3 ASP- 93 - QD1 LEU 68 6.250% * 0.0313% (0.15 1.00 0.02 0.02) = 0.031%
HB3 TYR 5 - QD1 LEU 68 6.250% * 0.0307% (0.15 1.00 0.02 38.68) = 0.031%
HB3 HIS 80 - QD1 LEU 68 6.250% * 0.0307% (0.15 1.00 0.02 0.02) = 0.031%
HB3 ASP- 75 - QD1 LEU 68 6.250% * 0.0272% (0.13 1.00 0.02 0.02) = 0.027%
HB3 ASP- 6 - QD1 LEU 68 6.250% * 0.0190% (0.09 1.00 0.02 0.02) = 0.019%
QE LYS+ 99 - QD1 LEU 68 6.250% * 0.0178% (0.09 1.00 0.02 0.02) = 0.018%
QB ASN 29 - QD1 LEU 68 6.250% * 0.0165% (0.08 1.00 0.02 0.02) = 0.017%
Peak 1212 (2.75, 0.87, 26.34 ppm):
8 chemical-shift based assignments, quality = 0.744, support = 4.35, residual support = 32.3:
HB2 TYR 5 - QD1 LEU 7 12.500% * 72.1323% (0.90 1.00 5.04 37.29) = 72.132% kept
HB2 ASP- 6 - QD1 LEU 7 12.500% * 12.0380% (0.15 1.00 4.89 44.25) = 12.038% kept
HG2 GLU- 36 - QD1 LEU 7 12.500% * 9.5291% (0.76 1.00 0.78 0.35) = 9.529% kept
T QB ASN 88 - QD1 LEU 68 12.500% * 3.6972% (0.03 10.00 0.87 0.72) = 3.697% kept
QB ASN 88 - QD1 LEU 7 12.500% * 2.5150% (0.18 1.00 0.90 1.65) = 2.515% kept
HB2 TYR 5 - QD1 LEU 68 12.500% * 0.0436% (0.14 1.00 0.02 38.68) = 0.044%
HG2 GLU- 36 - QD1 LEU 68 12.500% * 0.0372% (0.12 1.00 0.02 0.36) = 0.037%
HB2 ASP- 6 - QD1 LEU 68 12.500% * 0.0075% (0.02 1.00 0.02 0.02) = 0.008%
Peak 1213 (2.59, 0.79, 25.04 ppm):
8 chemical-shift based assignments, quality = 0.833, support = 4.26, residual support = 27.3:
HB3 TYR 5 - QD2 LEU 7 12.500% * 36.0590% (0.98 4.42 37.29) = 36.059% kept
HB3 ASP- 6 - QD2 LEU 7 12.500% * 29.0004% (0.61 5.75 44.25) = 29.000% kept
HB3 ASP- 75 - QD2 LEU 7 12.500% * 26.0060% (0.87 3.60 3.64) = 26.006% kept
HB3 HIS 80 - QD2 LEU 7 12.500% * 7.0014% (0.98 0.86 0.84) = 7.001% kept
QG MET 18 - QD2 LEU 7 12.500% * 1.5854% (0.61 0.31 0.02) = 1.585% kept
HB3 ASP- 93 - QD2 LEU 7 12.500% * 0.1661% (1.00 0.02 0.02) = 0.166%
QE LYS+ 99 - QD2 LEU 7 12.500% * 0.0942% (0.57 0.02 0.02) = 0.094%
QB ASN 29 - QD2 LEU 7 12.500% * 0.0876% (0.53 0.02 0.02) = 0.088%
Peak 1214 (2.74, 0.79, 25.04 ppm):
3 chemical-shift based assignments, quality = 0.98, support = 5.59, residual support = 36.2:
T HB2 TYR 5 - QD2 LEU 7 33.333% * 96.9634% (1.00 10.00 5.74 37.29) = 96.963% kept
HG2 GLU- 36 - QD2 LEU 7 33.333% * 2.1822% (0.49 1.00 0.92 0.35) = 2.182% kept
HB3 PHE 51 - QD2 LEU 7 33.333% * 0.8544% (0.20 1.00 0.89 4.06) = 0.854%
Peak 1215 (3.31, 0.79, 25.04 ppm):
4 chemical-shift based assignments, quality = 0.929, support = 2.23, residual support = 19.8:
T QB TYR 77 - QD2 LEU 7 25.000% * 92.0101% (0.95 10.00 2.35 21.45) = 92.010% kept
HB2 HIS 80 - QD2 LEU 7 25.000% * 2.9752% (0.80 1.00 0.76 0.84) = 2.975% kept
HD2 ARG+ 74 - QD2 LEU 7 25.000% * 2.6405% (0.98 1.00 0.55 0.02) = 2.641% kept
HA ARG+ 74 - QD2 LEU 7 25.000% * 2.3742% (0.38 1.00 1.30 0.02) = 2.374% kept
Peak 1216 (4.33, 0.79, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.917, support = 2.28, residual support = 2.75:
HA ASP- 75 - QD2 LEU 7 11.111% * 75.3836% (0.97 2.95 3.64) = 75.384% kept
HA LYS+ 66 - QD2 LEU 7 11.111% * 6.6240% (0.84 0.30 0.02) = 6.624% kept
HA ASP- 55 - QD2 LEU 7 11.111% * 5.2720% (0.80 0.25 0.02) = 5.272% kept
HA ASN 29 - QD2 LEU 7 11.111% * 5.1732% (0.76 0.26 0.02) = 5.173% kept
HA LYS+ 69 - QD2 LEU 7 11.111% * 5.1189% (0.90 0.22 0.02) = 5.119% kept
HA ALA 65 - QD2 LEU 7 11.111% * 1.6945% (0.38 0.17 0.02) = 1.694% kept
HA SER 95 - QD2 LEU 7 11.111% * 0.4423% (0.84 0.02 0.02) = 0.442%
HA VAL 82 - QD2 LEU 7 11.111% * 0.1987% (0.38 0.02 0.02) = 0.199%
HB2 SER 67 - QD2 LEU 7 11.111% * 0.0927% (0.18 0.02 0.02) = 0.093%
Peak 1217 (4.92, 0.87, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.358, support = 1.59, residual support = 3.86:
HA GLU- 60 - QD1 LEU 7 50.000% * 94.5595% (0.38 1.64 4.07) = 94.560% kept
HA GLU- 60 - QD1 LEU 68 50.000% * 5.4405% (0.06 0.62 0.31) = 5.440% kept
Peak 1218 (5.16, 0.87, 26.34 ppm):
4 chemical-shift based assignments, quality = 0.969, support = 6.16, residual support = 158.3:
T HA LEU 7 - QD1 LEU 7 25.000% * 95.5373% (0.99 10.00 6.38 165.51) = 95.537% kept
HA PHE 51 - QD1 LEU 7 25.000% * 4.1210% (0.53 1.00 1.63 4.06) = 4.121% kept
HA PHE 51 - QD1 LEU 68 25.000% * 0.1961% (0.08 1.00 0.51 0.02) = 0.196%
T HA LEU 7 - QD1 LEU 68 25.000% * 0.1456% (0.15 10.00 0.02 0.48) = 0.146%
Peak 1219 (4.92, 0.79, 25.04 ppm):
1 chemical-shift based assignment, quality = 0.375, support = 1.95, residual support = 4.07:
HA GLU- 60 - QD2 LEU 7 100.000% *100.0000% (0.38 1.95 4.07) = 100.000% kept
Peak 1220 (5.16, 1.66, 26.66 ppm):
2 chemical-shift based assignments, quality = 0.984, support = 6.0, residual support = 163.1:
O T HA LEU 7 - HG LEU 7 50.000% * 98.5000% (0.99 10.0 10.00 6.09 165.51) = 98.500% kept
HA PHE 51 - HG LEU 7 50.000% * 1.5000% (0.53 1.0 1.00 0.57 4.06) = 1.500% kept
Peak 1221 (4.97, 1.65, 46.40 ppm):
3 chemical-shift based assignments, quality = 0.367, support = 4.06, residual support = 41.9:
HA ASP- 6 - HB2 LEU 7 33.333% * 94.7236% (0.38 4.25 44.25) = 94.724% kept
HA GLU- 19 - HB2 LEU 7 33.333% * 5.0576% (0.12 0.70 0.02) = 5.058% kept
HA ILE 48 - HB2 LEU 7 33.333% * 0.2189% (0.19 0.02 0.02) = 0.219%
Peak 1222 (6.50, 1.65, 46.40 ppm):
1 chemical-shift based assignment, quality = 0.497, support = 2.06, residual support = 26.1:
T QE TYR 22 - HB2 LEU 7 100.000% *100.0000% (0.50 10.00 2.06 26.15) = 100.000% kept
Peak 1223 (6.92, 1.65, 46.40 ppm):
4 chemical-shift based assignments, quality = 0.4, support = 3.39, residual support = 19.9:
QD TYR 22 - HB2 LEU 7 25.000% * 51.6135% (0.42 4.40 26.15) = 51.614% kept
QD TYR 77 - HB2 LEU 7 25.000% * 28.5178% (0.34 2.96 21.45) = 28.518% kept
HD22 ASN 88 - HB2 LEU 7 25.000% * 18.8168% (0.46 1.45 1.65) = 18.817% kept
HN GLY 59 - HB2 LEU 7 25.000% * 1.0520% (0.11 0.34 0.69) = 1.052% kept
Peak 1224 (8.11, 1.36, 46.40 ppm):
7 chemical-shift based assignments, quality = 0.441, support = 3.7, residual support = 18.6:
HN GLU- 8 - HB3 LEU 7 14.286% * 61.8556% (0.48 5.25 29.54) = 61.856% kept
HN GLY 25 - HB3 LEU 7 14.286% * 14.8786% (0.34 1.78 0.95) = 14.879% kept
HN LYS+ 119 - HB3 LEU 7 14.286% * 11.4250% (0.48 0.97 1.16) = 11.425% kept
HN THR 2 - HB3 LEU 7 14.286% * 6.7297% (0.45 0.62 0.02) = 6.730% kept
HN TYR 100 - HB3 LEU 7 14.286% * 3.0752% (0.15 0.82 0.02) = 3.075% kept
HN LEU 71 - HB3 LEU 7 14.286% * 1.8780% (0.20 0.37 0.02) = 1.878% kept
HN THR 106 - HB3 LEU 7 14.286% * 0.1578% (0.32 0.02 0.02) = 0.158%
Peak 1225 (8.92, 1.66, 26.66 ppm):
2 chemical-shift based assignments, quality = 0.949, support = 6.24, residual support = 152.1:
HN LEU 7 - HG LEU 7 50.000% * 91.8522% (0.97 6.72 165.51) = 91.852% kept
HN VAL 43 - HG LEU 7 50.000% * 8.1478% (0.76 0.75 0.85) = 8.148% kept
Peak 1226 (8.92, 1.36, 46.40 ppm):
2 chemical-shift based assignments, quality = 0.474, support = 6.71, residual support = 155.9:
O HN LEU 7 - HB3 LEU 7 50.000% * 94.1569% (0.48 10.0 7.03 165.51) = 94.157% kept
HN VAL 43 - HB3 LEU 7 50.000% * 5.8431% (0.38 1.0 1.57 0.85) = 5.843% kept
Peak 1227 (8.11, 1.65, 46.40 ppm):
7 chemical-shift based assignments, quality = 0.451, support = 3.47, residual support = 18.6:
HN GLU- 8 - HB2 LEU 7 14.286% * 62.1454% (0.48 4.95 29.54) = 62.145% kept
HN LYS+ 119 - HB2 LEU 7 14.286% * 16.0623% (0.48 1.28 1.16) = 16.062% kept
HN GLY 25 - HB2 LEU 7 14.286% * 10.7121% (0.34 1.20 0.95) = 10.712% kept
HN THR 2 - HB2 LEU 7 14.286% * 6.9624% (0.45 0.60 0.02) = 6.962% kept
HN LEU 71 - HB2 LEU 7 14.286% * 2.1591% (0.20 0.40 0.02) = 2.159% kept
HN TYR 100 - HB2 LEU 7 14.286% * 1.7904% (0.15 0.45 0.02) = 1.790% kept
HN THR 106 - HB2 LEU 7 14.286% * 0.1683% (0.32 0.02 0.02) = 0.168%
Peak 1228 (8.92, 1.65, 46.40 ppm):
2 chemical-shift based assignments, quality = 0.476, support = 7.27, residual support = 157.2:
O HN LEU 7 - HB2 LEU 7 50.000% * 94.9271% (0.48 10.0 7.59 165.51) = 94.927% kept
HN VAL 43 - HB2 LEU 7 50.000% * 5.0729% (0.38 1.0 1.35 0.85) = 5.073% kept
Peak 1229 (8.91, 5.16, 53.52 ppm):
2 chemical-shift based assignments, quality = 0.843, support = 6.86, residual support = 150.5:
O HN LEU 7 - HA LEU 7 50.000% * 90.9076% (0.84 10.0 7.37 165.51) = 90.908% kept
HN VAL 43 - HA LEU 7 50.000% * 9.0924% (0.92 1.0 1.81 0.85) = 9.092% kept
Peak 1230 (8.11, 5.16, 53.52 ppm):
7 chemical-shift based assignments, quality = 0.933, support = 4.71, residual support = 24.4:
O HN GLU- 8 - HA LEU 7 14.286% * 82.2157% (0.97 10.0 5.42 29.54) = 82.216% kept
HN LYS+ 119 - HA LEU 7 14.286% * 7.2321% (0.97 1.0 1.76 1.16) = 7.232% kept
HN GLY 25 - HA LEU 7 14.286% * 4.8132% (0.69 1.0 1.65 0.95) = 4.813% kept
HN THR 2 - HA LEU 7 14.286% * 3.7363% (0.90 1.0 0.98 0.02) = 3.736% kept
HN TYR 100 - HA LEU 7 14.286% * 1.1947% (0.31 1.0 0.91 0.02) = 1.195% kept
HN LEU 71 - HA LEU 7 14.286% * 0.7529% (0.41 1.0 0.43 0.02) = 0.753%
HN THR 106 - HA LEU 7 14.286% * 0.0551% (0.65 1.0 0.02 0.02) = 0.055%
Peak 1231 (9.24, 5.16, 53.52 ppm):
3 chemical-shift based assignments, quality = 0.965, support = 5.15, residual support = 30.3:
HN ASP- 6 - HA LEU 7 33.333% * 48.7542% (0.98 5.64 44.25) = 48.754% kept
HN GLY 76 - HA LEU 7 33.333% * 44.2808% (0.95 5.31 19.54) = 44.281% kept
HN HIS 80 - HA LEU 7 33.333% * 6.9650% (0.98 0.81 0.84) = 6.965% kept
Peak 1232 (6.71, 0.79, 25.04 ppm):
2 chemical-shift based assignments, quality = 0.87, support = 4.89, residual support = 30.9:
QD TYR 5 - QD2 LEU 7 50.000% * 80.8947% (0.92 5.59 37.29) = 80.895% kept
QD PHE 51 - QD2 LEU 7 50.000% * 19.1053% (0.65 1.89 4.06) = 19.105% kept
Peak 1233 (6.92, 0.79, 25.04 ppm):
4 chemical-shift based assignments, quality = 0.755, support = 3.48, residual support = 19.1:
QD TYR 77 - QD2 LEU 7 25.000% * 47.0077% (0.69 4.87 21.45) = 47.008% kept
QD TYR 22 - QD2 LEU 7 25.000% * 33.3916% (0.84 2.84 26.15) = 33.392% kept
HD22 ASN 88 - QD2 LEU 7 25.000% * 15.6872% (0.92 1.21 1.65) = 15.687% kept
HN GLY 59 - QD2 LEU 7 25.000% * 3.9134% (0.22 1.25 0.69) = 3.913% kept
Peak 1234 (7.60, 0.79, 25.04 ppm):
4 chemical-shift based assignments, quality = 0.944, support = 5.62, residual support = 15.4:
HN TYR 77 - QD2 LEU 7 25.000% * 66.2163% (0.95 7.00 21.45) = 66.216% kept
HN ASP- 75 - QD2 LEU 7 25.000% * 31.1841% (1.00 3.12 3.64) = 31.184% kept
HD21 ASN 88 - QD2 LEU 7 25.000% * 1.8266% (0.34 0.54 1.65) = 1.827% kept
HE21 GLN 56 - QD2 LEU 7 25.000% * 0.7729% (0.97 0.08 0.02) = 0.773%
Peak 1235 (8.12, 0.79, 25.04 ppm):
7 chemical-shift based assignments, quality = 0.91, support = 3.65, residual support = 18.8:
HN GLU- 8 - QD2 LEU 7 14.286% * 62.8081% (1.00 5.18 29.54) = 62.808% kept
HN LYS+ 119 - QD2 LEU 7 14.286% * 13.4687% (0.84 1.33 1.16) = 13.469% kept
HN GLY 25 - QD2 LEU 7 14.286% * 12.2074% (0.87 1.16 0.95) = 12.207% kept
HN THR 2 - QD2 LEU 7 14.286% * 5.6927% (0.73 0.65 0.02) = 5.693% kept
HN TYR 100 - QD2 LEU 7 14.286% * 4.8366% (0.49 0.82 0.02) = 4.837% kept
HN LEU 71 - QD2 LEU 7 14.286% * 0.8775% (0.25 0.29 0.02) = 0.877%
HN THR 106 - QD2 LEU 7 14.286% * 0.1089% (0.45 0.02 0.02) = 0.109%
Peak 1236 (9.24, 0.79, 25.04 ppm):
3 chemical-shift based assignments, quality = 0.818, support = 7.1, residual support = 29.2:
HN ASP- 6 - QD2 LEU 7 33.333% * 46.4745% (0.84 7.60 44.25) = 46.475% kept
HN GLY 76 - QD2 LEU 7 33.333% * 43.7922% (0.76 7.83 19.54) = 43.792% kept
HN HIS 80 - QD2 LEU 7 33.333% * 9.7333% (0.98 1.36 0.84) = 9.733% kept
Peak 1237 (8.92, 0.79, 25.04 ppm):
2 chemical-shift based assignments, quality = 0.933, support = 6.38, residual support = 139.3:
HN LEU 7 - QD2 LEU 7 50.000% * 84.0884% (0.97 7.26 165.51) = 84.088% kept
HN VAL 43 - QD2 LEU 7 50.000% * 15.9116% (0.76 1.74 0.85) = 15.912% kept
Peak 1238 (8.92, 0.87, 26.34 ppm):
4 chemical-shift based assignments, quality = 0.93, support = 6.12, residual support = 146.4:
HN LEU 7 - QD1 LEU 7 25.000% * 88.3793% (0.97 6.81 165.51) = 88.379% kept
HN VAL 43 - QD1 LEU 7 25.000% * 9.7389% (0.76 0.95 0.85) = 9.739% kept
HN LEU 7 - QD1 LEU 68 25.000% * 1.8504% (0.15 0.93 0.48) = 1.850% kept
HN VAL 43 - QD1 LEU 68 25.000% * 0.0314% (0.12 0.02 0.02) = 0.031%
Peak 1240 (6.92, 0.87, 26.34 ppm):
8 chemical-shift based assignments, quality = 0.775, support = 4.79, residual support = 20.1:
QD TYR 22 - QD1 LEU 7 12.500% * 67.5155% (0.84 6.43 26.15) = 67.516% kept
HD22 ASN 88 - QD1 LEU 7 12.500% * 14.1555% (0.92 1.22 1.65) = 14.156% kept
QD TYR 77 - QD1 LEU 7 12.500% * 9.8527% (0.69 1.14 21.45) = 9.853% kept
QD TYR 22 - QD1 LEU 68 12.500% * 4.5260% (0.13 2.83 2.46) = 4.526% kept
HN GLY 59 - QD1 LEU 7 12.500% * 2.1591% (0.22 0.77 0.69) = 2.159% kept
HD22 ASN 88 - QD1 LEU 68 12.500% * 1.7563% (0.14 0.99 0.72) = 1.756% kept
QD TYR 77 - QD1 LEU 68 12.500% * 0.0263% (0.10 0.02 0.02) = 0.026%
HN GLY 59 - QD1 LEU 68 12.500% * 0.0085% (0.03 0.02 0.02) = 0.009%
Peak 1241 (6.71, 0.87, 26.34 ppm):
4 chemical-shift based assignments, quality = 0.886, support = 4.26, residual support = 34.2:
T QD TYR 5 - QD1 LEU 7 25.000% * 78.1570% (1.00 10.00 4.36 37.29) = 78.157% kept
T QD TYR 5 - QD1 LEU 68 25.000% * 11.9130% (0.15 10.00 4.76 38.68) = 11.913% kept
QD PHE 51 - QD1 LEU 7 25.000% * 9.9196% (0.87 1.00 2.93 4.06) = 9.920% kept
QD PHE 51 - QD1 LEU 68 25.000% * 0.0103% (0.13 1.00 0.02 0.02) = 0.010%
Peak 1242 (6.47, 0.87, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.245, support = 2.36, residual support = 37.5:
T QE TYR 5 - QD1 LEU 7 50.000% * 86.1906% (0.28 10.00 1.90 37.29) = 86.191% kept
T QE TYR 5 - QD1 LEU 68 50.000% * 13.8094% (0.04 10.00 5.19 38.68) = 13.809% kept
Peak 1243 (8.12, 0.87, 26.34 ppm):
14 chemical-shift based assignments, quality = 0.82, support = 3.55, residual support = 17.5:
HN GLU- 8 - QD1 LEU 7 7.143% * 56.5689% (0.99 5.13 29.54) = 56.569% kept
HN LYS+ 119 - QD1 LEU 7 7.143% * 11.0499% (0.80 1.24 1.16) = 11.050% kept
HN GLY 25 - QD1 LEU 7 7.143% * 9.3712% (0.90 0.94 0.95) = 9.371% kept
HN THR 2 - QD1 LEU 7 7.143% * 6.2616% (0.69 0.82 0.02) = 6.262% kept
HN GLY 25 - QD1 LEU 68 7.143% * 6.1848% (0.14 4.07 8.92) = 6.185% kept
HN TYR 100 - QD1 LEU 7 7.143% * 4.5905% (0.53 0.78 0.02) = 4.591% kept
HN LEU 71 - QD1 LEU 7 7.143% * 3.4157% (0.22 1.38 0.02) = 3.416% kept
HN GLU- 8 - QD1 LEU 68 7.143% * 2.3762% (0.15 1.41 0.02) = 2.376% kept
HN THR 106 - QD1 LEU 7 7.143% * 0.0914% (0.41 0.02 0.02) = 0.091%
HN LYS+ 119 - QD1 LEU 68 7.143% * 0.0271% (0.12 0.02 0.02) = 0.027%
HN THR 2 - QD1 LEU 68 7.143% * 0.0233% (0.10 0.02 0.02) = 0.023%
HN TYR 100 - QD1 LEU 68 7.143% * 0.0178% (0.08 0.02 0.02) = 0.018%
HN THR 106 - QD1 LEU 68 7.143% * 0.0139% (0.06 0.02 0.02) = 0.014%
HN LEU 71 - QD1 LEU 68 7.143% * 0.0075% (0.03 0.02 4.21) = 0.008%
Peak 1244 (7.67, 0.87, 26.34 ppm):
6 chemical-shift based assignments, quality = 0.74, support = 0.862, residual support = 0.813:
HN GLY 72 - QD1 LEU 7 16.667% * 40.1820% (0.84 0.90 0.76) = 40.182% kept
HN LYS+ 33 - QD1 LEU 7 16.667% * 38.8555% (0.97 0.75 1.03) = 38.855% kept
HN VAL 73 - QD1 LEU 7 16.667% * 8.5737% (0.20 0.81 0.02) = 8.574% kept
HN GLY 72 - QD1 LEU 68 16.667% * 5.6351% (0.13 0.82 0.48) = 5.635% kept
HN VAL 73 - QD1 LEU 68 16.667% * 3.6838% (0.03 2.27 2.10) = 3.684% kept
HN LYS+ 33 - QD1 LEU 68 16.667% * 3.0699% (0.15 0.39 0.02) = 3.070% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1245 (5.53, 1.50, 27.95 ppm):
1 chemical-shift based assignment, quality = 0.698, support = 5.03, residual support = 80.5:
O T HA ILE 9 - HG12 ILE 9 100.000% *100.0000% (0.70 10.0 10.00 5.03 80.53) = 100.000% kept
Peak 1246 (4.86, 0.84, 59.34 ppm):
10 chemical-shift based assignments, quality = 0.629, support = 3.06, residual support = 61.6:
T HA ILE 79 - QG2 ILE 9 10.000% * 67.8632% (0.78 1.0 10.00 2.15 34.20) = 67.863% kept
O T HA ILE 79 - QG2 ILE 79 10.000% * 21.0629% (0.24 10.0 10.00 6.22 163.98) = 21.063% kept
HA THR 10 - QG2 ILE 9 10.000% * 7.3117% (0.49 1.0 1.00 3.41 39.04) = 7.312% kept
HA THR 10 - QG2 ILE 79 10.000% * 1.5892% (0.15 1.0 1.00 2.39 60.82) = 1.589% kept
HA ASP- 83 - QG2 ILE 9 10.000% * 1.5763% (0.78 1.0 1.00 0.46 0.02) = 1.576% kept
HA ASP- 83 - QG2 ILE 79 10.000% * 0.3530% (0.24 1.0 1.00 0.34 0.02) = 0.353%
HA ASN 12 - QG2 ILE 79 10.000% * 0.1320% (0.05 1.0 1.00 0.64 0.02) = 0.132%
HA ASP- 54 - QG2 ILE 9 10.000% * 0.0750% (0.86 1.0 1.00 0.02 0.02) = 0.075%
HA ASP- 54 - QG2 ILE 79 10.000% * 0.0233% (0.27 1.0 1.00 0.02 0.02) = 0.023%
HA ASN 12 - QG2 ILE 9 10.000% * 0.0133% (0.15 1.0 1.00 0.02 0.02) = 0.013%
Peak 1247 (5.21, 0.84, 59.34 ppm):
4 chemical-shift based assignments, quality = 0.317, support = 1.81, residual support = 5.86:
T HA ALA 81 - QG2 ILE 9 25.000% * 51.3857% (0.22 10.00 2.14 6.00) = 51.386% kept
T HA LEU 50 - QG2 ILE 9 25.000% * 27.9189% (0.66 10.00 0.35 0.53) = 27.919% kept
T HA ALA 81 - QG2 ILE 79 25.000% * 15.9488% (0.07 10.00 3.24 15.19) = 15.949% kept
HA LEU 50 - QG2 ILE 79 25.000% * 4.7466% (0.21 1.00 1.94 4.27) = 4.747% kept
Peak 1248 (2.56, 2.01, 39.28 ppm):
6 chemical-shift based assignments, quality = 0.393, support = 0.453, residual support = 13.3:
T QG MET 18 - HB ILE 9 16.667% * 95.2796% (0.41 10.00 0.47 13.95) = 95.280% kept
T QG MET 18 - HB ILE 79 16.667% * 2.3119% (0.23 10.00 0.02 0.15) = 2.312% kept
HB3 ASP- 44 - HB ILE 9 16.667% * 0.8780% (0.89 1.00 0.02 0.02) = 0.878%
HB2 ASP- 90 - HB ILE 9 16.667% * 0.6505% (0.66 1.00 0.02 0.02) = 0.650%
HB3 ASP- 44 - HB ILE 79 16.667% * 0.5055% (0.51 1.00 0.02 0.02) = 0.505%
HB2 ASP- 90 - HB ILE 79 16.667% * 0.3745% (0.38 1.00 0.02 0.02) = 0.374%
Peak 1249 (5.01, 2.01, 39.28 ppm):
2 chemical-shift based assignments, quality = 0.546, support = 0.324, residual support = 0.511:
HA PHE 16 - HB ILE 79 50.000% * 91.0523% (0.51 0.35 0.56) = 91.052% kept
HA PHE 16 - HB ILE 9 50.000% * 8.9477% (0.89 0.02 0.02) = 8.948% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1250 (5.54, 2.01, 39.28 ppm):
2 chemical-shift based assignments, quality = 0.761, support = 4.73, residual support = 63.6:
O T HA ILE 9 - HB ILE 9 50.000% * 63.4651% (0.90 10.0 10.00 6.14 80.53) = 63.465% kept
T HA ILE 9 - HB ILE 79 50.000% * 36.5349% (0.52 1.0 10.00 2.26 34.20) = 36.535% kept
Peak 1251 (5.53, 1.44, 27.95 ppm):
3 chemical-shift based assignments, quality = 0.529, support = 3.91, residual support = 57.6:
O T HA ILE 9 - HG13 ILE 9 33.333% * 61.1348% (0.70 10.0 10.00 5.27 80.53) = 61.135% kept
T HA ILE 9 - HG12 ILE 79 33.333% * 23.5364% (0.31 1.0 10.00 1.73 34.20) = 23.536% kept
T HA ILE 9 - HG2 ARG+ 78 33.333% * 15.3288% (0.19 1.0 10.00 1.84 2.34) = 15.329% kept
Peak 1252 (9.16, 5.53, 58.37 ppm):
2 chemical-shift based assignments, quality = 0.135, support = 4.81, residual support = 69.7:
O HN ILE 9 - HA ILE 9 50.000% * 76.6755% (0.12 10.0 4.99 80.53) = 76.675% kept
HN ILE 79 - HA ILE 9 50.000% * 23.3245% (0.18 1.0 4.22 34.20) = 23.325% kept
Peak 1253 (9.46, 5.53, 58.37 ppm):
2 chemical-shift based assignments, quality = 0.777, support = 5.66, residual support = 38.7:
O HN THR 10 - HA ILE 9 50.000% * 99.0653% (0.78 10.0 5.71 39.04) = 99.065% kept
HN LYS+ 58 - HA ILE 9 50.000% * 0.9347% (0.24 1.0 0.61 2.42) = 0.935%
Peak 1254 (8.86, 2.01, 39.28 ppm):
6 chemical-shift based assignments, quality = 0.795, support = 2.89, residual support = 9.74:
HN MET 18 - HB ILE 9 16.667% * 68.8088% (0.81 3.77 13.95) = 68.809% kept
HN TYR 5 - HB ILE 9 16.667% * 21.0648% (0.91 1.04 0.60) = 21.065% kept
HN MET 18 - HB ILE 79 16.667% * 8.6025% (0.47 0.82 0.15) = 8.603% kept
HN THR 62 - HB ILE 9 16.667% * 1.2373% (0.20 0.27 0.02) = 1.237% kept
HN TYR 5 - HB ILE 79 16.667% * 0.2343% (0.52 0.02 1.79) = 0.234%
HN THR 62 - HB ILE 79 16.667% * 0.0522% (0.12 0.02 0.02) = 0.052%
Peak 1255 (9.16, 2.01, 39.28 ppm):
2 chemical-shift based assignments, quality = 0.307, support = 4.37, residual support = 79.5:
O HN ILE 9 - HB ILE 9 50.000% * 97.8408% (0.31 10.0 4.45 80.53) = 97.841% kept
HN ILE 9 - HB ILE 79 50.000% * 2.1592% (0.18 1.0 0.77 34.20) = 2.159% kept
Peak 1257 (8.68, 0.84, 59.34 ppm):
6 chemical-shift based assignments, quality = 0.447, support = 3.44, residual support = 5.99:
HN ALA 81 - QG2 ILE 9 16.667% * 43.2315% (0.49 3.79 6.00) = 43.231% kept
HN SER 67 - QG2 ILE 9 16.667% * 23.9819% (0.72 1.43 0.21) = 23.982% kept
HN ALA 81 - QG2 ILE 79 16.667% * 21.8661% (0.15 6.18 15.19) = 21.866% kept
HN SER 67 - QG2 ILE 79 16.667% * 6.2762% (0.22 1.20 0.29) = 6.276% kept
HN VAL 84 - QG2 ILE 9 16.667% * 4.4834% (0.30 0.65 0.10) = 4.483% kept
HN VAL 84 - QG2 ILE 79 16.667% * 0.1608% (0.09 0.08 0.02) = 0.161%
Peak 1258 (9.17, 0.84, 59.34 ppm):
2 chemical-shift based assignments, quality = 0.285, support = 6.05, residual support = 71.9:
HN ILE 79 - QG2 ILE 9 50.000% * 70.9479% (0.36 5.54 34.20) = 70.948% kept
HN ILE 79 - QG2 ILE 79 50.000% * 29.0521% (0.11 7.30 163.98) = 29.052% kept
Peak 1259 (9.46, 0.84, 59.34 ppm):
4 chemical-shift based assignments, quality = 0.68, support = 4.42, residual support = 40.5:
HN THR 10 - QG2 ILE 9 25.000% * 70.0236% (0.86 4.72 39.04) = 70.024% kept
HN THR 10 - QG2 ILE 79 25.000% * 21.3428% (0.27 4.63 60.82) = 21.343% kept
HN LYS+ 58 - QG2 ILE 9 25.000% * 7.3203% (0.27 1.58 2.42) = 7.320% kept
HN LYS+ 58 - QG2 ILE 79 25.000% * 1.3134% (0.08 0.92 0.79) = 1.313% kept
Peak 1260 (9.17, 1.50, 27.95 ppm):
1 chemical-shift based assignment, quality = 0.303, support = 3.68, residual support = 34.2:
HN ILE 79 - HG12 ILE 9 100.000% *100.0000% (0.30 3.68 34.20) = 100.000% kept
Peak 1262 (9.17, 1.44, 27.95 ppm):
3 chemical-shift based assignments, quality = 0.211, support = 5.74, residual support = 82.3:
HN ILE 79 - HG13 ILE 9 33.333% * 50.3375% (0.30 4.80 34.20) = 50.337% kept
HN ILE 79 - HG12 ILE 79 33.333% * 33.3484% (0.13 7.16 163.98) = 33.348% kept
HN ILE 79 - HG2 ARG+ 78 33.333% * 16.3141% (0.08 5.71 63.69) = 16.314% kept
Peak 1263 (9.46, 1.44, 27.95 ppm):
6 chemical-shift based assignments, quality = 0.488, support = 4.83, residual support = 41.1:
HN THR 10 - HG13 ILE 9 16.667% * 66.3560% (0.62 5.40 39.04) = 66.356% kept
HN THR 10 - HG12 ILE 79 16.667% * 24.0840% (0.27 4.41 60.82) = 24.084% kept
HN THR 10 - HG2 ARG+ 78 16.667% * 7.9920% (0.17 2.39 7.24) = 7.992% kept
HN LYS+ 58 - HG13 ILE 9 16.667% * 0.9455% (0.10 0.47 2.42) = 0.945%
HN LYS+ 58 - HG12 ILE 79 16.667% * 0.5259% (0.04 0.59 0.79) = 0.526%
HN LYS+ 58 - HG2 ARG+ 78 16.667% * 0.0966% (0.03 0.18 0.15) = 0.097%
Peak 1264 (6.50, 0.85, 53.84 ppm):
1 chemical-shift based assignment, quality = 0.98, support = 4.8, residual support = 13.2:
QE TYR 22 - QD1 ILE 9 100.000% *100.0000% (0.98 4.80 13.20) = 100.000% kept
Peak 1265 (6.93, 0.85, 53.84 ppm):
3 chemical-shift based assignments, quality = 0.899, support = 2.32, residual support = 9.46:
QD TYR 22 - QD1 ILE 9 33.333% * 67.3853% (1.00 2.73 13.20) = 67.385% kept
HD22 ASN 88 - QD1 ILE 9 33.333% * 27.5152% (0.65 1.72 2.05) = 27.515% kept
QD TYR 77 - QD1 ILE 9 33.333% * 5.0995% (0.95 0.22 0.02) = 5.099% kept
Peak 1266 (9.17, 0.85, 53.84 ppm):
1 chemical-shift based assignment, quality = 0.411, support = 3.67, residual support = 34.2:
HN ILE 79 - QD1 ILE 9 100.000% *100.0000% (0.41 3.67 34.20) = 100.000% kept
Peak 1267 (9.46, 0.85, 53.84 ppm):
2 chemical-shift based assignments, quality = 0.827, support = 4.59, residual support = 38.7:
HN THR 10 - QD1 ILE 9 50.000% * 99.0547% (0.84 4.63 39.04) = 99.055% kept
HN LYS+ 58 - QD1 ILE 9 50.000% * 0.9453% (0.14 0.27 2.42) = 0.945%
Peak 1268 (8.91, 0.85, 53.84 ppm):
2 chemical-shift based assignments, quality = 0.837, support = 0.964, residual support = 0.862:
HN LEU 7 - QD1 ILE 9 50.000% * 50.5590% (0.69 1.15 1.38) = 50.559% kept
HN VAL 43 - QD1 ILE 9 50.000% * 49.4410% (0.99 0.78 0.33) = 49.441% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1269 (8.74, 0.85, 53.84 ppm):
2 chemical-shift based assignments, quality = 0.983, support = 2.02, residual support = 5.08:
HN LYS+ 20 - QD1 ILE 9 50.000% * 74.6698% (0.98 2.43 6.69) = 74.670% kept
HN LYS+ 32 - QD1 ILE 9 50.000% * 25.3302% (0.99 0.81 0.34) = 25.330% kept
Peak 1270 (6.50, 1.50, 27.95 ppm):
1 chemical-shift based assignment, quality = 0.723, support = 2.77, residual support = 13.2:
QE TYR 22 - HG12 ILE 9 100.000% *100.0000% (0.72 2.77 13.20) = 100.000% kept
Peak 1271 (6.50, 1.44, 27.95 ppm):
3 chemical-shift based assignments, quality = 0.696, support = 2.0, residual support = 12.5:
QE TYR 22 - HG13 ILE 9 33.333% * 94.4686% (0.72 2.10 13.20) = 94.469% kept
QE TYR 22 - HG2 ARG+ 78 33.333% * 3.6489% (0.20 0.30 0.94) = 3.649% kept
QE TYR 22 - HG12 ILE 79 33.333% * 1.8825% (0.32 0.09 0.31) = 1.882% kept
Peak 1272 (4.57, 1.02, 22.78 ppm):
4 chemical-shift based assignments, quality = 0.0939, support = 3.9, residual support = 41.2:
O T HB THR 10 - QG2 THR 10 25.000% * 99.2768% (0.09 10.0 10.00 3.93 41.45) = 99.277% kept
T HA TYR 100 - QG2 THR 10 25.000% * 0.5086% (0.05 1.0 10.00 0.02 0.02) = 0.509%
HA ASP- 112 - QG2 THR 10 25.000% * 0.1073% (0.10 1.0 1.00 0.02 0.02) = 0.107%
HA ASP- 105 - QG2 THR 10 25.000% * 0.1073% (0.10 1.0 1.00 0.02 0.02) = 0.107%
Peak 1273 (4.83, 1.02, 22.78 ppm):
5 chemical-shift based assignments, quality = 0.12, support = 3.73, residual support = 41.6:
O T HA THR 10 - QG2 THR 10 20.000% * 55.3070% (0.13 10.0 10.00 3.93 41.45) = 55.307% kept
T HA ILE 79 - QG2 THR 10 20.000% * 27.4647% (0.07 1.0 10.00 3.44 60.82) = 27.465% kept
HA ASN 12 - QG2 THR 10 20.000% * 13.4817% (0.19 1.0 1.00 3.36 13.33) = 13.482% kept
HA GLN 49 - QG2 THR 10 20.000% * 3.7307% (0.04 1.0 1.00 4.16 3.77) = 3.731% kept
HA ASP- 54 - QG2 THR 10 20.000% * 0.0159% (0.04 1.0 1.00 0.02 0.02) = 0.016%
Peak 1274 (4.84, 4.55, 29.90 ppm):
5 chemical-shift based assignments, quality = 0.986, support = 2.94, residual support = 41.6:
O T HA THR 10 - HB THR 10 20.000% * 98.4758% (0.99 10.0 10.00 2.98 41.45) = 98.476% kept
HA ILE 79 - HB THR 10 20.000% * 1.3636% (0.76 1.0 1.00 0.36 60.82) = 1.364% kept
HA ASN 12 - HB THR 10 20.000% * 0.0796% (0.80 1.0 1.00 0.02 13.33) = 0.080%
HA ASP- 54 - HB THR 10 20.000% * 0.0563% (0.57 1.0 1.00 0.02 0.02) = 0.056%
HA ASP- 83 - HB THR 10 20.000% * 0.0248% (0.25 1.0 1.00 0.02 0.84) = 0.025%
Peak 1275 (3.12, 1.02, 22.78 ppm):
2 chemical-shift based assignments, quality = 0.187, support = 2.71, residual support = 8.86:
T HA VAL 73 - QG2 THR 10 50.000% * 97.1765% (0.19 10.00 2.75 9.09) = 97.177% kept
HB2 PHE 16 - QG2 THR 10 50.000% * 2.8235% (0.07 1.00 1.52 1.12) = 2.823% kept
Peak 1276 (0.89, 4.50, 30.87 ppm):
8 chemical-shift based assignments, quality = 0.487, support = 2.46, residual support = 14.5:
T QG1 VAL 39 - HB THR 11 12.500% * 43.3252% (0.30 10.00 1.04 2.96) = 43.325% kept
QG2 THR 10 - HB THR 11 12.500% * 39.3274% (0.61 1.00 4.64 33.34) = 39.327% kept
QG2 VAL 38 - HB THR 11 12.500% * 12.3402% (0.72 1.00 1.23 1.02) = 12.340% kept
QG1 VAL 114 - HB THR 11 12.500% * 4.7256% (0.61 1.00 0.56 0.02) = 4.726% kept
QG1 VAL 73 - HB THR 11 12.500% * 0.0830% (0.30 1.00 0.02 0.02) = 0.083%
QG1 VAL 97 - HB THR 11 12.500% * 0.0830% (0.30 1.00 0.02 0.02) = 0.083%
QD1 LEU 7 - HB THR 11 12.500% * 0.0757% (0.27 1.00 0.02 0.02) = 0.076%
QD1 LEU 50 - HB THR 11 12.500% * 0.0399% (0.14 1.00 0.02 0.12) = 0.040%
Peak 1277 (0.90, 1.10, 62.58 ppm):
8 chemical-shift based assignments, quality = 0.781, support = 3.2, residual support = 16.3:
QG2 THR 10 - QG2 THR 11 12.500% * 46.1233% (0.85 1.00 4.45 33.34) = 46.123% kept
QG2 VAL 38 - QG2 THR 11 12.500% * 24.1823% (0.90 1.00 2.22 1.02) = 24.182% kept
QG1 VAL 39 - QG2 THR 11 12.500% * 21.3810% (0.65 1.00 2.72 2.96) = 21.381% kept
T QD1 LEU 7 - QG2 THR 11 12.500% * 3.9892% (0.20 10.00 0.17 0.02) = 3.989% kept
QG1 VAL 114 - QG2 THR 11 12.500% * 3.9618% (0.61 1.00 0.54 0.02) = 3.962% kept
QG1 VAL 97 - QG2 THR 11 12.500% * 0.1571% (0.65 1.00 0.02 0.02) = 0.157%
QG1 VAL 73 - QG2 THR 11 12.500% * 0.1571% (0.65 1.00 0.02 0.02) = 0.157%
QD1 LEU 37 - QG2 THR 11 12.500% * 0.0481% (0.20 1.00 0.02 0.02) = 0.048%
Peak 1278 (3.86, 1.10, 62.58 ppm):
11 chemical-shift based assignments, quality = 0.602, support = 0.854, residual support = 1.88:
T HA LEU 68 - QG2 THR 11 9.091% * 51.3391% (0.45 10.00 0.63 1.73) = 51.339% kept
HA VAL 39 - QG2 THR 11 9.091% * 23.4087% (0.84 1.00 1.54 2.96) = 23.409% kept
HB THR 41 - QG2 THR 11 9.091% * 12.4145% (0.90 1.00 0.76 0.39) = 12.415% kept
HB3 SER 67 - QG2 THR 11 9.091% * 8.4059% (0.57 1.00 0.82 2.98) = 8.406% kept
HA1 GLY 64 - QG2 THR 11 9.091% * 1.7876% (0.38 1.00 0.26 0.02) = 1.788% kept
HD2 PRO 17 - QG2 THR 11 9.091% * 1.6640% (0.65 1.00 0.14 0.02) = 1.664% kept
QB SER 95 - QG2 THR 11 9.091% * 0.3263% (0.90 1.00 0.02 0.02) = 0.326%
HA1 GLY 108 - QG2 THR 11 9.091% * 0.2354% (0.65 1.00 0.02 0.02) = 0.235%
QB SER 103 - QG2 THR 11 9.091% * 0.2060% (0.57 1.00 0.02 0.02) = 0.206%
HB3 SER 45 - QG2 THR 11 9.091% * 0.1631% (0.45 1.00 0.02 0.02) = 0.163%
QB SER 113 - QG2 THR 11 9.091% * 0.0492% (0.14 1.00 0.02 0.02) = 0.049%
Peak 1279 (4.50, 1.10, 62.58 ppm):
11 chemical-shift based assignments, quality = 0.852, support = 2.44, residual support = 18.1:
O T HB THR 11 - QG2 THR 11 9.091% * 45.9360% (0.90 10.0 10.00 3.53 30.41) = 45.936% kept
T HA THR 14 - QG2 THR 11 9.091% * 39.8915% (0.95 1.0 10.00 1.65 9.88) = 39.891% kept
T HA THR 41 - QG2 THR 11 9.091% * 11.2514% (0.49 1.0 10.00 0.90 0.39) = 11.251% kept
HA ALA 13 - QG2 THR 11 9.091% * 2.1769% (0.34 1.0 1.00 2.49 5.43) = 2.177% kept
T HA ASP- 93 - QG2 THR 11 9.091% * 0.5021% (0.98 1.0 10.00 0.02 0.02) = 0.502%
T HA LYS+ 20 - QG2 THR 11 9.091% * 0.0897% (0.18 1.0 10.00 0.02 0.02) = 0.090%
HA MET 96 - QG2 THR 11 9.091% * 0.0512% (1.00 1.0 1.00 0.02 0.02) = 0.051%
HA ASP- 90 - QG2 THR 11 9.091% * 0.0410% (0.80 1.0 1.00 0.02 0.02) = 0.041%
HA THR 62 - QG2 THR 11 9.091% * 0.0331% (0.65 1.0 1.00 0.02 0.02) = 0.033%
HA PRO 23 - QG2 THR 11 9.091% * 0.0192% (0.38 1.0 1.00 0.02 0.02) = 0.019%
HA SER 45 - QG2 THR 11 9.091% * 0.0079% (0.15 1.0 1.00 0.02 0.02) = 0.008%
Peak 1280 (4.79, 1.10, 62.58 ppm):
1 chemical-shift based assignment, quality = 0.801, support = 0.479, residual support = 2.95:
HA GLN 49 - QG2 THR 11 100.000% *100.0000% (0.80 0.48 2.95) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1281 (2.02, 1.10, 62.58 ppm):
14 chemical-shift based assignments, quality = 0.908, support = 1.9, residual support = 3.64:
T HB ILE 79 - QG2 THR 11 7.143% * 54.0993% (0.99 10.00 2.54 4.75) = 54.099% kept
T QB MET 18 - QG2 THR 11 7.143% * 30.1318% (0.92 10.00 1.20 2.78) = 30.132% kept
T HB ILE 9 - QG2 THR 11 7.143% * 9.1547% (0.49 10.00 0.69 1.08) = 9.155% kept
HG3 GLU- 60 - QG2 THR 11 7.143% * 4.2979% (0.90 1.00 1.76 1.68) = 4.298% kept
HG3 GLN 49 - QG2 THR 11 7.143% * 2.0076% (0.53 1.00 1.40 2.95) = 2.008% kept
QB LYS+ 99 - QG2 THR 11 7.143% * 0.0541% (0.99 1.00 0.02 0.02) = 0.054%
HB VAL 114 - QG2 THR 11 7.143% * 0.0527% (0.97 1.00 0.02 0.02) = 0.053%
HB VAL 97 - QG2 THR 11 7.143% * 0.0437% (0.80 1.00 0.02 0.02) = 0.044%
QG MET 96 - QG2 THR 11 7.143% * 0.0396% (0.73 1.00 0.02 0.02) = 0.040%
HG3 MET 46 - QG2 THR 11 7.143% * 0.0396% (0.73 1.00 0.02 0.02) = 0.040%
HB3 LYS+ 34 - QG2 THR 11 7.143% * 0.0353% (0.65 1.00 0.02 0.02) = 0.035%
QG MET 102 - QG2 THR 11 7.143% * 0.0205% (0.38 1.00 0.02 0.02) = 0.020%
HB2 GLU- 19 - QG2 THR 11 7.143% * 0.0136% (0.25 1.00 0.02 0.02) = 0.014%
HB3 MET 26 - QG2 THR 11 7.143% * 0.0096% (0.18 1.00 0.02 0.02) = 0.010%
Peak 1282 (8.35, 1.02, 22.78 ppm):
11 chemical-shift based assignments, quality = 0.159, support = 4.31, residual support = 18.9:
HN THR 11 - QG2 THR 10 9.091% * 54.2683% (0.19 6.16 33.34) = 54.268% kept
HN ASN 88 - QG2 THR 10 9.091% * 12.6178% (0.17 1.65 1.63) = 12.618% kept
HN GLU- 3 - QG2 THR 10 9.091% * 10.4086% (0.15 1.55 0.85) = 10.409% kept
HN ASP- 83 - QG2 THR 10 9.091% * 9.7657% (0.10 2.11 0.84) = 9.766% kept
HN VAL 4 - QG2 THR 10 9.091% * 9.2158% (0.06 3.39 1.69) = 9.216% kept
HN LEU 50 - QG2 THR 10 9.091% * 3.2478% (0.03 2.39 7.54) = 3.248% kept
HN ASP- 105 - QG2 THR 10 9.091% * 0.1528% (0.17 0.02 0.02) = 0.153%
HN ASP- 104 - QG2 THR 10 9.091% * 0.1140% (0.13 0.02 0.02) = 0.114%
HN ASP- 112 - QG2 THR 10 9.091% * 0.0927% (0.10 0.02 0.02) = 0.093%
HN GLU- 101 - QG2 THR 10 9.091% * 0.0927% (0.10 0.02 0.02) = 0.093%
HN GLN 56 - QG2 THR 10 9.091% * 0.0238% (0.03 0.02 0.02) = 0.024%
Peak 1283 (9.46, 1.02, 22.78 ppm):
2 chemical-shift based assignments, quality = 0.173, support = 5.46, residual support = 35.6:
HN THR 10 - QG2 THR 10 50.000% * 83.9754% (0.19 5.88 41.45) = 83.975% kept
HN LYS+ 58 - QG2 THR 10 50.000% * 16.0246% (0.07 3.28 4.77) = 16.025% kept
Peak 1284 (7.35, 1.02, 22.78 ppm):
4 chemical-shift based assignments, quality = 0.163, support = 3.03, residual support = 8.2:
HD22 ASN 12 - QG2 THR 10 25.000% * 46.5979% (0.19 3.79 13.33) = 46.598% kept
HN VAL 38 - QG2 THR 10 25.000% * 22.3673% (0.15 2.36 3.95) = 22.367% kept
HN THR 41 - QG2 THR 10 25.000% * 18.2102% (0.09 3.27 5.24) = 18.210% kept
QE PHE 16 - QG2 THR 10 25.000% * 12.8246% (0.19 1.05 1.12) = 12.825% kept
Peak 1285 (8.35, 5.12, 59.66 ppm):
11 chemical-shift based assignments, quality = 0.904, support = 4.79, residual support = 27.5:
O HN THR 11 - HA THR 11 9.091% * 90.3871% (0.92 10.0 5.18 30.41) = 90.387% kept
HN ASN 88 - HA THR 11 9.091% * 5.9754% (0.80 1.0 1.52 0.13) = 5.975% kept
HN ASP- 83 - HA THR 11 9.091% * 1.7856% (0.49 1.0 0.75 0.02) = 1.786% kept
HN GLU- 3 - HA THR 11 9.091% * 1.5658% (0.71 1.0 0.45 0.10) = 1.566% kept
HN ASP- 105 - HA THR 11 9.091% * 0.0784% (0.80 1.0 0.02 0.02) = 0.078%
HN ASP- 104 - HA THR 11 9.091% * 0.0585% (0.60 1.0 0.02 0.02) = 0.058%
HN ASP- 112 - HA THR 11 9.091% * 0.0476% (0.49 1.0 0.02 0.02) = 0.048%
HN GLU- 101 - HA THR 11 9.091% * 0.0476% (0.49 1.0 0.02 0.02) = 0.048%
HN VAL 4 - HA THR 11 9.091% * 0.0279% (0.29 1.0 0.02 1.60) = 0.028%
HN LEU 50 - HA THR 11 9.091% * 0.0139% (0.14 1.0 0.02 0.12) = 0.014%
HN GLN 56 - HA THR 11 9.091% * 0.0122% (0.13 1.0 0.02 0.02) = 0.012%
Peak 1286 (8.49, 5.12, 59.66 ppm):
4 chemical-shift based assignments, quality = 0.898, support = 4.66, residual support = 24.6:
O HN ASN 12 - HA THR 11 25.000% * 81.0210% (0.89 10.0 5.20 29.93) = 81.021% kept
HN LEU 68 - HA THR 11 25.000% * 11.6160% (0.92 1.0 2.77 1.73) = 11.616% kept
HN GLU- 60 - HA THR 11 25.000% * 7.3516% (0.92 1.0 1.77 1.68) = 7.352% kept
HN GLU- 89 - HA THR 11 25.000% * 0.0114% (0.13 1.0 0.02 0.02) = 0.011%
Peak 1287 (8.67, 5.12, 59.66 ppm):
4 chemical-shift based assignments, quality = 0.466, support = 3.32, residual support = 9.74:
HN ALA 81 - HA THR 11 25.000% * 56.6286% (0.38 4.79 15.45) = 56.629% kept
HN SER 67 - HA THR 11 25.000% * 32.8499% (0.64 1.66 2.98) = 32.850% kept
HN VAL 84 - HA THR 11 25.000% * 8.7058% (0.45 0.62 0.14) = 8.706% kept
HN THR 85 - HA THR 11 25.000% * 1.8157% (0.16 0.36 0.02) = 1.816% kept
Peak 1288 (8.50, 4.50, 30.87 ppm):
3 chemical-shift based assignments, quality = 0.694, support = 4.02, residual support = 20.7:
HN ASN 12 - HB THR 11 33.333% * 67.4127% (0.72 5.27 29.93) = 67.413% kept
HN GLU- 60 - HB THR 11 33.333% * 17.2069% (0.63 1.54 1.68) = 17.207% kept
HN LEU 68 - HB THR 11 33.333% * 15.3804% (0.65 1.33 1.73) = 15.380% kept
Peak 1289 (7.32, 1.10, 62.58 ppm):
3 chemical-shift based assignments, quality = 0.859, support = 3.76, residual support = 7.21:
HN THR 14 - QG2 THR 11 33.333% * 70.9089% (0.98 4.57 9.88) = 70.909% kept
HN VAL 38 - QG2 THR 11 33.333% * 15.1642% (0.41 2.33 1.02) = 15.164% kept
HN THR 41 - QG2 THR 11 33.333% * 13.9270% (0.73 1.21 0.39) = 13.927% kept
Peak 1290 (5.63, 1.10, 62.58 ppm):
1 chemical-shift based assignment, quality = 0.98, support = 3.3, residual support = 14.7:
HA HIS 80 - QG2 THR 11 100.000% *100.0000% (0.98 3.30 14.72) = 100.000% kept
Peak 1291 (8.35, 1.10, 62.58 ppm):
11 chemical-shift based assignments, quality = 0.878, support = 3.58, residual support = 20.0:
HN THR 11 - QG2 THR 11 9.091% * 65.5747% (1.00 4.98 30.41) = 65.575% kept
HN ASN 88 - QG2 THR 11 9.091% * 13.5413% (0.87 1.19 0.13) = 13.541% kept
HN GLU- 3 - QG2 THR 11 9.091% * 5.7425% (0.76 0.57 0.10) = 5.743% kept
HN ASP- 83 - QG2 THR 11 9.091% * 5.7026% (0.53 0.82 0.02) = 5.703% kept
HN VAL 4 - QG2 THR 11 9.091% * 2.8787% (0.31 0.71 1.60) = 2.879% kept
HN LEU 50 - QG2 THR 11 9.091% * 2.8503% (0.15 1.40 0.12) = 2.850% kept
HN ASP- 112 - QG2 THR 11 9.091% * 2.0381% (0.53 0.29 0.02) = 2.038% kept
HN GLU- 101 - QG2 THR 11 9.091% * 1.2376% (0.53 0.18 0.02) = 1.238% kept
HN ASP- 105 - QG2 THR 11 9.091% * 0.2283% (0.87 0.02 0.02) = 0.228%
HN ASP- 104 - QG2 THR 11 9.091% * 0.1702% (0.65 0.02 0.02) = 0.170%
HN GLN 56 - QG2 THR 11 9.091% * 0.0356% (0.14 0.02 0.02) = 0.036%
Peak 1292 (8.50, 1.10, 62.58 ppm):
3 chemical-shift based assignments, quality = 0.95, support = 4.04, residual support = 18.9:
HN ASN 12 - QG2 THR 11 33.333% * 60.9920% (0.99 5.34 29.93) = 60.992% kept
HN LEU 68 - QG2 THR 11 33.333% * 24.2399% (0.90 2.34 1.73) = 24.240% kept
HN GLU- 60 - QG2 THR 11 33.333% * 14.7681% (0.87 1.48 1.68) = 14.768% kept
Peak 1293 (8.67, 1.10, 62.58 ppm):
4 chemical-shift based assignments, quality = 0.53, support = 3.97, residual support = 8.41:
HN ALA 81 - QG2 THR 11 25.000% * 46.2858% (0.41 5.61 15.45) = 46.286% kept
HN SER 67 - QG2 THR 11 25.000% * 41.6689% (0.69 3.02 2.98) = 41.669% kept
HN VAL 84 - QG2 THR 11 25.000% * 10.2661% (0.49 1.05 0.14) = 10.266% kept
HN THR 85 - QG2 THR 11 25.000% * 1.7791% (0.18 0.51 0.02) = 1.779% kept
Peak 1294 (3.08, 2.82, 38.31 ppm):
5 chemical-shift based assignments, quality = 0.882, support = 4.87, residual support = 126.4:
O T HB2 ASN 12 - HB3 ASN 12 20.000% * 99.3203% (0.89 10.0 10.00 4.90 127.28) = 99.320% kept
T HB2 TYR 107 - HB3 ASN 12 20.000% * 0.4120% (0.37 1.0 10.00 0.02 0.02) = 0.412%
HB2 PHE 91 - HB3 ASN 12 20.000% * 0.0982% (0.88 1.0 1.00 0.02 1.08) = 0.098%
HD2 ARG+ 47 - HB3 ASN 12 20.000% * 0.0967% (0.86 1.0 1.00 0.02 0.02) = 0.097%
HE2 LYS+ 34 - HB3 ASN 12 20.000% * 0.0728% (0.65 1.0 1.00 0.02 0.02) = 0.073%
Peak 1295 (2.82, 3.08, 38.31 ppm):
2 chemical-shift based assignments, quality = 0.88, support = 4.9, residual support = 127.1:
O T HB3 ASN 12 - HB2 ASN 12 50.000% * 99.8422% (0.88 10.0 10.00 4.90 127.28) = 99.842% kept
T HB3 ASN 12 - HB2 TYR 107 50.000% * 0.1578% (0.14 1.0 10.00 0.02 0.02) = 0.158%
Peak 1296 (0.68, 3.08, 38.31 ppm):
16 chemical-shift based assignments, quality = 0.352, support = 3.04, residual support = 19.6:
QG1 VAL 82 - HB2 ASN 12 6.250% * 55.4398% (0.43 3.47 28.00) = 55.440% kept
QG2 THR 10 - HB2 ASN 12 6.250% * 30.5364% (0.24 3.42 13.33) = 30.536% kept
QD1 LEU 31 - HB2 ASN 12 6.250% * 7.9571% (0.33 0.65 0.58) = 7.957% kept
QD1 ILE 48 - HB2 ASN 12 6.250% * 4.3498% (0.22 0.53 0.13) = 4.350% kept
QD1 ILE 79 - HB2 ASN 12 6.250% * 1.2360% (0.12 0.28 0.02) = 1.236% kept
QG2 VAL 73 - HB2 ASN 12 6.250% * 0.1014% (0.14 0.02 0.02) = 0.101%
QD1 LEU 57 - HB2 ASN 12 6.250% * 0.0889% (0.12 0.02 0.02) = 0.089%
QG2 VAL 4 - HB2 ASN 12 6.250% * 0.0889% (0.12 0.02 0.23) = 0.089%
QG1 VAL 82 - HB2 TYR 107 6.250% * 0.0505% (0.07 0.02 0.02) = 0.051%
QD1 LEU 31 - HB2 TYR 107 6.250% * 0.0390% (0.05 0.02 0.02) = 0.039%
QG2 THR 10 - HB2 TYR 107 6.250% * 0.0282% (0.04 0.02 0.02) = 0.028%
QD1 ILE 48 - HB2 TYR 107 6.250% * 0.0259% (0.04 0.02 0.02) = 0.026%
QG2 VAL 73 - HB2 TYR 107 6.250% * 0.0160% (0.02 0.02 0.02) = 0.016%
QG2 VAL 4 - HB2 TYR 107 6.250% * 0.0140% (0.02 0.02 0.02) = 0.014%
QD1 LEU 57 - HB2 TYR 107 6.250% * 0.0140% (0.02 0.02 0.02) = 0.014%
QD1 ILE 79 - HB2 TYR 107 6.250% * 0.0140% (0.02 0.02 0.02) = 0.014%
Peak 1297 (0.68, 2.82, 38.31 ppm):
8 chemical-shift based assignments, quality = 0.409, support = 3.39, residual support = 25.1:
T QG1 VAL 82 - HB3 ASN 12 12.500% * 85.1054% (0.44 10.00 3.48 28.00) = 85.105% kept
QG2 THR 10 - HB3 ASN 12 12.500% * 9.5942% (0.24 1.00 4.03 13.33) = 9.594% kept
QD1 LEU 31 - HB3 ASN 12 12.500% * 3.5461% (0.34 1.00 1.08 0.58) = 3.546% kept
QD1 ILE 48 - HB3 ASN 12 12.500% * 1.1791% (0.22 1.00 0.54 0.13) = 1.179% kept
QD1 ILE 79 - HB3 ASN 12 12.500% * 0.5009% (0.12 1.00 0.42 0.02) = 0.501%
QG2 VAL 73 - HB3 ASN 12 12.500% * 0.0270% (0.14 1.00 0.02 0.02) = 0.027%
QG2 VAL 4 - HB3 ASN 12 12.500% * 0.0237% (0.12 1.00 0.02 0.23) = 0.024%
QD1 LEU 57 - HB3 ASN 12 12.500% * 0.0237% (0.12 1.00 0.02 0.02) = 0.024%
Peak 1298 (4.83, 2.82, 38.31 ppm):
5 chemical-shift based assignments, quality = 0.795, support = 4.12, residual support = 110.7:
O T HA ASN 12 - HB3 ASN 12 20.000% * 86.6640% (0.89 10.0 10.00 4.49 127.28) = 86.664% kept
T HA GLN 49 - HB3 ASN 12 20.000% * 13.2123% (0.16 1.0 10.00 1.74 3.09) = 13.212% kept
HA THR 10 - HB3 ASN 12 20.000% * 0.0664% (0.68 1.0 1.00 0.02 13.33) = 0.066%
HA ILE 79 - HB3 ASN 12 20.000% * 0.0357% (0.37 1.0 1.00 0.02 0.02) = 0.036%
HA ASP- 54 - HB3 ASN 12 20.000% * 0.0217% (0.22 1.0 1.00 0.02 0.02) = 0.022%
Peak 1299 (4.82, 3.08, 38.31 ppm):
8 chemical-shift based assignments, quality = 0.637, support = 3.48, residual support = 85.4:
O T HA ASN 12 - HB2 ASN 12 12.500% * 66.2526% (0.74 10.0 10.00 4.38 127.28) = 66.253% kept
T HA GLN 49 - HB2 ASN 12 12.500% * 33.5348% (0.43 1.0 10.00 1.74 3.09) = 33.535% kept
T HA ASN 12 - HB2 TYR 107 12.500% * 0.1047% (0.12 1.0 10.00 0.02 0.02) = 0.105%
T HA GLN 49 - HB2 TYR 107 12.500% * 0.0610% (0.07 1.0 10.00 0.02 0.02) = 0.061%
HA THR 10 - HB2 ASN 12 12.500% * 0.0298% (0.33 1.0 1.00 0.02 13.33) = 0.030%
HA ILE 79 - HB2 ASN 12 12.500% * 0.0107% (0.12 1.0 1.00 0.02 0.02) = 0.011%
HA THR 10 - HB2 TYR 107 12.500% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.005%
HA ILE 79 - HB2 TYR 107 12.500% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002%
Peak 1300 (7.32, 3.08, 38.31 ppm):
8 chemical-shift based assignments, quality = 0.532, support = 3.81, residual support = 59.2:
HN THR 14 - HB2 ASN 12 12.500% * 55.4408% (0.82 1.0 4.07 14.89) = 55.441% kept
O HD22 ASN 12 - HB2 ASN 12 12.500% * 39.9402% (0.12 10.0 3.85 127.28) = 39.940% kept
HN THR 41 - HB2 ASN 12 12.500% * 3.7934% (0.74 1.0 0.31 1.60) = 3.793% kept
HN VAL 38 - HB2 ASN 12 12.500% * 0.7128% (0.47 1.0 0.09 0.74) = 0.713%
HN THR 14 - HB2 TYR 107 12.500% * 0.0431% (0.13 1.0 0.02 0.12) = 0.043%
HN THR 41 - HB2 TYR 107 12.500% * 0.0390% (0.12 1.0 0.02 0.02) = 0.039%
HN VAL 38 - HB2 TYR 107 12.500% * 0.0245% (0.07 1.0 0.02 0.02) = 0.025%
HD22 ASN 12 - HB2 TYR 107 12.500% * 0.0063% (0.02 1.0 0.02 0.02) = 0.006%
Peak 1301 (7.95, 3.08, 38.31 ppm):
4 chemical-shift based assignments, quality = 0.409, support = 4.88, residual support = 124.5:
O HD21 ASN 12 - HB2 ASN 12 25.000% * 97.7724% (0.40 10.0 4.99 127.28) = 97.772% kept
HN TRP 117 - HB2 ASN 12 25.000% * 2.1784% (0.87 1.0 0.20 0.77) = 2.178% kept
HN TRP 117 - HB2 TYR 107 25.000% * 0.0338% (0.14 1.0 0.02 0.02) = 0.034%
HD21 ASN 12 - HB2 TYR 107 25.000% * 0.0155% (0.06 1.0 0.02 0.02) = 0.015%
Peak 1302 (8.50, 3.08, 38.31 ppm):
6 chemical-shift based assignments, quality = 0.843, support = 5.33, residual support = 113.3:
O HN ASN 12 - HB2 ASN 12 16.667% * 88.6380% (0.86 10.0 5.82 127.28) = 88.638% kept
HN LEU 68 - HB2 ASN 12 16.667% * 5.7166% (0.74 1.0 1.49 6.42) = 5.717% kept
HN GLU- 60 - HB2 ASN 12 16.667% * 5.6077% (0.71 1.0 1.52 2.43) = 5.608% kept
HN ASN 12 - HB2 TYR 107 16.667% * 0.0140% (0.14 1.0 0.02 0.02) = 0.014%
HN LEU 68 - HB2 TYR 107 16.667% * 0.0121% (0.12 1.0 0.02 0.02) = 0.012%
HN GLU- 60 - HB2 TYR 107 16.667% * 0.0116% (0.11 1.0 0.02 0.02) = 0.012%
Peak 1303 (7.95, 2.82, 38.31 ppm):
2 chemical-shift based assignments, quality = 0.412, support = 4.91, residual support = 124.5:
O HD21 ASN 12 - HB3 ASN 12 50.000% * 97.8206% (0.40 10.0 5.02 127.28) = 97.821% kept
HN TRP 117 - HB3 ASN 12 50.000% * 2.1794% (0.88 1.0 0.20 0.77) = 2.179% kept
Peak 1304 (8.50, 2.82, 38.31 ppm):
3 chemical-shift based assignments, quality = 0.889, support = 5.33, residual support = 111.5:
O HN ASN 12 - HB3 ASN 12 33.333% * 87.1449% (0.89 10.0 5.88 127.28) = 87.145% kept
HN GLU- 60 - HB3 ASN 12 33.333% * 6.4380% (0.85 1.0 1.56 2.43) = 6.438% kept
HN LEU 68 - HB3 ASN 12 33.333% * 6.4171% (0.86 1.0 1.52 6.42) = 6.417% kept
Peak 1305 (7.33, 2.82, 38.31 ppm):
5 chemical-shift based assignments, quality = 0.464, support = 3.57, residual support = 71.7:
O HD22 ASN 12 - HB3 ASN 12 20.000% * 52.3147% (0.22 10.0 3.89 127.28) = 52.315% kept
HN THR 14 - HB3 ASN 12 20.000% * 32.6293% (0.68 1.0 4.07 14.89) = 32.629% kept
HN THR 41 - HB3 ASN 12 20.000% * 14.3099% (0.86 1.0 1.41 1.60) = 14.310% kept
HN VAL 38 - HB3 ASN 12 20.000% * 0.6994% (0.65 1.0 0.09 0.74) = 0.699%
QE PHE 16 - HB3 ASN 12 20.000% * 0.0467% (0.20 1.0 0.02 0.19) = 0.047%
Peak 1306 (4.18, 1.42, 62.25 ppm):
9 chemical-shift based assignments, quality = 0.793, support = 2.79, residual support = 30.6:
HB THR 14 - QB ALA 13 11.111% * 87.1409% (0.81 3.18 35.14) = 87.141% kept
HA GLU- 89 - QB ALA 13 11.111% * 7.4752% (0.87 0.25 0.02) = 7.475% kept
HA LEU 37 - QB ALA 13 11.111% * 2.9899% (0.87 0.10 0.02) = 2.990% kept
HA LYS+ 118 - QB ALA 13 11.111% * 0.5256% (0.77 0.02 0.02) = 0.526%
HA GLU- 98 - QB ALA 13 11.111% * 0.4767% (0.70 0.02 0.02) = 0.477%
HA THR 85 - QB ALA 13 11.111% * 0.4509% (0.66 0.02 0.02) = 0.451%
HA VAL 84 - QB ALA 13 11.111% * 0.4246% (0.62 0.02 0.02) = 0.425%
HA1 GLY 76 - QB ALA 13 11.111% * 0.2699% (0.40 0.02 0.02) = 0.270%
HA THR 2 - QB ALA 13 11.111% * 0.2464% (0.36 0.02 0.02) = 0.246%
Peak 1307 (3.85, 1.42, 62.25 ppm):
11 chemical-shift based assignments, quality = 0.571, support = 0.791, residual support = 0.684:
HB THR 41 - QB ALA 13 9.091% * 36.3808% (0.62 0.94 1.43) = 36.381% kept
HA VAL 39 - QB ALA 13 9.091% * 35.5426% (0.55 1.05 0.44) = 35.543% kept
QB SER 95 - QB ALA 13 9.091% * 13.9793% (0.62 0.36 0.02) = 13.979% kept
HA1 GLY 64 - QB ALA 13 9.091% * 5.4038% (0.62 0.14 0.02) = 5.404% kept
HA LEU 68 - QB ALA 13 9.091% * 5.1566% (0.21 0.39 0.02) = 5.157% kept
HD2 PRO 17 - QB ALA 13 9.091% * 1.0762% (0.87 0.02 0.02) = 1.076% kept
QB SER 103 - QB ALA 13 9.091% * 1.0024% (0.81 0.02 0.02) = 1.002% kept
HA1 GLY 108 - QB ALA 13 9.091% * 0.4504% (0.36 0.02 0.02) = 0.450%
QB SER 113 - QB ALA 13 9.091% * 0.3704% (0.30 0.02 0.02) = 0.370%
HB3 SER 67 - QB ALA 13 9.091% * 0.3704% (0.30 0.02 0.02) = 0.370%
HB3 SER 45 - QB ALA 13 9.091% * 0.2672% (0.21 0.02 0.02) = 0.267%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1308 (0.88, 1.42, 62.25 ppm):
7 chemical-shift based assignments, quality = 0.74, support = 2.37, residual support = 3.56:
QG2 THR 10 - QB ALA 13 14.286% * 65.1109% (0.79 3.27 5.38) = 65.111% kept
QG2 VAL 38 - QB ALA 13 14.286% * 18.7219% (0.81 0.92 0.27) = 18.722% kept
QD1 LEU 50 - QB ALA 13 14.286% * 4.4006% (0.51 0.34 0.02) = 4.401% kept
QD1 LEU 68 - QB ALA 13 14.286% * 4.3154% (0.19 0.89 0.02) = 4.315% kept
QG1 VAL 114 - QB ALA 13 14.286% * 4.0648% (0.96 0.17 0.02) = 4.065% kept
QD2 LEU 37 - QB ALA 13 14.286% * 3.0128% (0.24 0.49 0.02) = 3.013% kept
QD1 LEU 7 - QB ALA 13 14.286% * 0.3737% (0.74 0.02 0.02) = 0.374%
Peak 1309 (1.11, 1.42, 62.25 ppm):
9 chemical-shift based assignments, quality = 0.744, support = 2.82, residual support = 10.1:
QG2 THR 10 - QB ALA 13 11.111% * 34.5486% (0.88 1.00 3.27 5.38) = 34.549% kept
QG2 THR 11 - QB ALA 13 11.111% * 33.2281% (0.91 1.00 3.02 5.43) = 33.228% kept
QG2 THR 14 - QB ALA 13 11.111% * 18.4464% (0.43 1.00 3.53 35.14) = 18.446% kept
T HG3 ARG+ 78 - QB ALA 13 11.111% * 8.3203% (0.33 10.00 0.21 0.02) = 8.320% kept
QG2 THR 2 - QB ALA 13 11.111% * 2.1484% (0.47 1.00 0.38 0.02) = 2.148% kept
HG3 LYS+ 20 - QB ALA 13 11.111% * 1.6935% (0.96 1.00 0.15 0.02) = 1.694% kept
HB3 LEU 68 - QB ALA 13 11.111% * 1.2861% (0.33 1.00 0.32 0.02) = 1.286% kept
HG3 LYS+ 32 - QB ALA 13 11.111% * 0.1780% (0.74 1.00 0.02 0.02) = 0.178%
HB3 LYS+ 20 - QB ALA 13 11.111% * 0.1506% (0.62 1.00 0.02 0.02) = 0.151%
Peak 1311 (7.31, 1.42, 62.25 ppm):
3 chemical-shift based assignments, quality = 0.753, support = 4.18, residual support = 28.5:
HN THR 14 - QB ALA 13 33.333% * 79.0716% (0.87 4.80 35.14) = 79.072% kept
HE1 HIS 80 - QB ALA 13 33.333% * 13.7087% (0.33 2.19 4.14) = 13.709% kept
HN THR 41 - QB ALA 13 33.333% * 7.2198% (0.33 1.15 1.43) = 7.220% kept
Peak 1312 (8.41, 1.42, 62.25 ppm):
4 chemical-shift based assignments, quality = 0.801, support = 4.19, residual support = 17.9:
O HN ALA 13 - QB ALA 13 25.000% * 96.4261% (0.81 10.0 4.32 18.55) = 96.426% kept
HN ARG+ 110 - QB ALA 13 25.000% * 3.0491% (0.77 1.0 0.66 0.02) = 3.049% kept
HN SER 95 - QB ALA 13 25.000% * 0.4455% (0.84 1.0 0.09 0.02) = 0.446%
HN GLU- 98 - QB ALA 13 25.000% * 0.0793% (0.66 1.0 0.02 0.02) = 0.079%
Peak 1313 (8.41, 4.48, 52.55 ppm):
4 chemical-shift based assignments, quality = 0.711, support = 3.43, residual support = 17.9:
O HN ALA 13 - HA ALA 13 25.000% * 96.7252% (0.72 10.0 3.53 18.55) = 96.725% kept
HN ARG+ 110 - HA ALA 13 25.000% * 2.7483% (0.69 1.0 0.59 0.02) = 2.748% kept
HN SER 95 - HA ALA 13 25.000% * 0.4469% (0.74 1.0 0.09 0.02) = 0.447%
HN GLU- 98 - HA ALA 13 25.000% * 0.0795% (0.59 1.0 0.02 0.02) = 0.080%
Peak 1314 (7.31, 4.48, 52.55 ppm):
3 chemical-shift based assignments, quality = 0.749, support = 3.83, residual support = 34.0:
O HN THR 14 - HA ALA 13 33.333% * 96.2549% (0.77 10.0 3.92 35.14) = 96.255% kept
HE1 HIS 80 - HA ALA 13 33.333% * 3.1772% (0.29 1.0 1.74 4.14) = 3.177% kept
HN THR 41 - HA ALA 13 33.333% * 0.5679% (0.29 1.0 0.31 1.43) = 0.568%
Peak 1315 (7.31, 4.50, 60.31 ppm):
6 chemical-shift based assignments, quality = 0.721, support = 3.43, residual support = 30.0:
O HN THR 14 - HA THR 14 16.667% * 95.2920% (0.76 10.0 3.40 30.08) = 95.292% kept
O HN THR 41 - HA THR 41 16.667% * 4.0073% (0.03 10.0 4.61 32.61) = 4.007% kept
HN THR 14 - HA THR 41 16.667% * 0.6242% (0.08 1.0 1.18 0.17) = 0.624%
HE1 HIS 80 - HA THR 14 16.667% * 0.0362% (0.29 1.0 0.02 1.60) = 0.036%
HN THR 41 - HA THR 14 16.667% * 0.0362% (0.29 1.0 0.02 0.17) = 0.036%
HE1 HIS 80 - HA THR 41 16.667% * 0.0040% (0.03 1.0 0.02 0.02) = 0.004%
Peak 1316 (7.70, 4.50, 60.31 ppm):
6 chemical-shift based assignments, quality = 0.154, support = 2.79, residual support = 19.9:
O HN THR 42 - HA THR 41 16.667% * 74.1872% (0.05 10.0 3.56 26.43) = 74.187% kept
HN THR 42 - HA THR 14 16.667% * 21.4799% (0.48 1.0 0.64 1.58) = 21.480% kept
HN VAL 73 - HA THR 41 16.667% * 2.8300% (0.09 1.0 0.44 0.02) = 2.830% kept
HN VAL 73 - HA THR 14 16.667% * 1.1747% (0.84 1.0 0.02 0.02) = 1.175% kept
HN LYS+ 33 - HA THR 14 16.667% * 0.2955% (0.21 1.0 0.02 0.02) = 0.296%
HN LYS+ 33 - HA THR 41 16.667% * 0.0327% (0.02 1.0 0.02 0.02) = 0.033%
Peak 1317 (8.43, 4.50, 60.31 ppm):
8 chemical-shift based assignments, quality = 0.48, support = 2.93, residual support = 14.4:
O HN ASP- 15 - HA THR 14 12.500% * 77.7084% (0.44 10.0 2.81 9.25) = 77.708% kept
HN ALA 13 - HA THR 14 12.500% * 20.3847% (0.64 1.0 3.61 35.14) = 20.385% kept
HN LYS+ 69 - HA THR 14 12.500% * 1.1382% (0.35 1.0 0.37 0.02) = 1.138% kept
HN ALA 13 - HA THR 41 12.500% * 0.6343% (0.07 1.0 1.02 1.43) = 0.634%
HN SER 95 - HA THR 14 12.500% * 0.1073% (0.61 1.0 0.02 0.02) = 0.107%
HN SER 95 - HA THR 41 12.500% * 0.0119% (0.07 1.0 0.02 0.02) = 0.012%
HN ASP- 15 - HA THR 41 12.500% * 0.0086% (0.05 1.0 0.02 0.02) = 0.009%
HN LYS+ 69 - HA THR 41 12.500% * 0.0067% (0.04 1.0 0.02 0.02) = 0.007%
Peak 1318 (7.31, 4.17, 29.57 ppm):
3 chemical-shift based assignments, quality = 0.881, support = 4.42, residual support = 29.7:
O HN THR 14 - HB THR 14 33.333% * 98.5643% (0.89 10.0 4.47 30.08) = 98.564% kept
HN THR 41 - HB THR 14 33.333% * 1.3983% (0.34 1.0 0.75 0.17) = 1.398% kept
HE1 HIS 80 - HB THR 14 33.333% * 0.0375% (0.34 1.0 0.02 1.60) = 0.037%
Peak 1319 (7.62, 4.17, 29.57 ppm):
5 chemical-shift based assignments, quality = 0.788, support = 2.26, residual support = 5.15:
HN PHE 16 - HB THR 14 20.000% * 66.9293% (0.72 2.90 7.07) = 66.929% kept
HD21 ASN 88 - HB THR 14 20.000% * 31.5757% (0.97 1.01 1.31) = 31.576% kept
HE21 GLN 56 - HB THR 14 20.000% * 0.7984% (0.31 0.08 0.02) = 0.798%
HN TYR 77 - HB THR 14 20.000% * 0.4114% (0.64 0.02 0.02) = 0.411%
HN ASP- 75 - HB THR 14 20.000% * 0.2851% (0.44 0.02 0.02) = 0.285%
Peak 1320 (8.43, 4.17, 29.57 ppm):
4 chemical-shift based assignments, quality = 0.656, support = 3.1, residual support = 22.4:
HN ALA 13 - HB THR 14 25.000% * 54.3279% (0.76 3.47 35.14) = 54.328% kept
HN ASP- 15 - HB THR 14 25.000% * 35.5799% (0.52 3.30 9.25) = 35.580% kept
HN SER 95 - HB THR 14 25.000% * 5.7032% (0.72 0.38 0.02) = 5.703% kept
HN LYS+ 69 - HB THR 14 25.000% * 4.3890% (0.41 0.52 0.02) = 4.389% kept
Peak 1321 (7.32, 1.12, 63.22 ppm):
8 chemical-shift based assignments, quality = 0.946, support = 3.64, residual support = 28.5:
HN THR 14 - QG2 THR 14 12.500% * 94.7364% (0.98 3.83 30.08) = 94.736% kept
HE1 HIS 80 - QG2 THR 14 12.500% * 2.0916% (0.20 0.42 1.60) = 2.092% kept
HN THR 41 - QG2 THR 14 12.500% * 2.0599% (0.52 0.16 0.17) = 2.060% kept
HN THR 14 - QG2 THR 2 12.500% * 0.4983% (0.99 0.02 0.12) = 0.498%
HN THR 41 - QG2 THR 2 12.500% * 0.2645% (0.52 0.02 0.02) = 0.264%
HN VAL 38 - QG2 THR 2 12.500% * 0.1254% (0.25 0.02 0.02) = 0.125%
HN VAL 38 - QG2 THR 14 12.500% * 0.1245% (0.25 0.02 0.02) = 0.125%
HE1 HIS 80 - QG2 THR 2 12.500% * 0.0995% (0.20 0.02 0.02) = 0.099%
Peak 1322 (8.44, 1.12, 63.22 ppm):
10 chemical-shift based assignments, quality = 0.704, support = 2.52, residual support = 14.6:
HN ASP- 15 - QG2 THR 14 10.000% * 56.7209% (0.86 2.99 9.25) = 56.721% kept
HN ALA 13 - QG2 THR 14 10.000% * 26.5100% (0.41 2.94 35.14) = 26.510% kept
HN ASP- 15 - QG2 THR 2 10.000% * 5.7033% (0.87 0.30 0.02) = 5.703% kept
HN ALA 13 - QG2 THR 2 10.000% * 3.5976% (0.41 0.40 0.02) = 3.598% kept
HN LYS+ 69 - QG2 THR 2 10.000% * 2.8973% (0.76 0.17 0.02) = 2.897% kept
HN SER 95 - QG2 THR 14 10.000% * 2.5049% (0.37 0.30 0.02) = 2.505% kept
HN LYS+ 69 - QG2 THR 14 10.000% * 1.6561% (0.76 0.10 0.02) = 1.656% kept
HN SER 95 - QG2 THR 2 10.000% * 0.1655% (0.37 0.02 0.02) = 0.165%
HN GLU- 89 - QG2 THR 2 10.000% * 0.1226% (0.28 0.02 0.02) = 0.123%
HN GLU- 89 - QG2 THR 14 10.000% * 0.1218% (0.28 0.02 0.02) = 0.122%
Peak 1323 (4.65, 2.48, 41.22 ppm):
12 chemical-shift based assignments, quality = 0.766, support = 2.14, residual support = 8.11:
O T HA ASP- 15 - QB ASP- 15 8.333% * 79.6423% (0.80 10.0 10.00 2.54 10.14) = 79.642% kept
T HA ASP- 15 - HB3 ASP- 90 8.333% * 12.6429% (0.62 1.0 10.00 0.41 0.02) = 12.643% kept
HA PRO 17 - QB ASP- 15 8.333% * 5.6140% (0.92 1.0 1.00 1.22 0.52) = 5.614% kept
T HA ARG+ 47 - QB ASP- 15 8.333% * 0.9599% (0.96 1.0 10.00 0.02 0.11) = 0.960%
T HA ARG+ 47 - HB3 ASP- 90 8.333% * 0.7432% (0.75 1.0 10.00 0.02 0.02) = 0.743%
HA LEU 61 - QB ASP- 15 8.333% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080%
HA SER 67 - QB ASP- 15 8.333% * 0.0796% (0.80 1.0 1.00 0.02 0.02) = 0.080%
HA PRO 17 - HB3 ASP- 90 8.333% * 0.0711% (0.71 1.0 1.00 0.02 0.24) = 0.071%
HA LEU 61 - HB3 ASP- 90 8.333% * 0.0617% (0.62 1.0 1.00 0.02 0.02) = 0.062%
HA SER 67 - HB3 ASP- 90 8.333% * 0.0617% (0.62 1.0 1.00 0.02 0.02) = 0.062%
HA THR 42 - QB ASP- 15 8.333% * 0.0248% (0.25 1.0 1.00 0.02 0.02) = 0.025%
HA THR 42 - HB3 ASP- 90 8.333% * 0.0192% (0.19 1.0 1.00 0.02 0.02) = 0.019%
Peak 1324 (2.48, 4.63, 54.49 ppm):
10 chemical-shift based assignments, quality = 0.881, support = 2.23, residual support = 8.72:
O T QB ASP- 15 - HA ASP- 15 10.000% * 85.8992% (0.92 10.0 10.00 2.54 10.14) = 85.899% kept
T HB3 ASP- 90 - HA ASP- 15 10.000% * 12.3414% (0.65 1.0 10.00 0.41 0.02) = 12.341% kept
HB3 ASP- 54 - HA ASP- 15 10.000% * 1.0103% (0.79 1.0 1.00 0.28 0.02) = 1.010% kept
T QB ASP- 15 - HA ARG+ 47 10.000% * 0.3839% (0.41 1.0 10.00 0.02 0.11) = 0.384%
T HB3 ASP- 90 - HA ARG+ 47 10.000% * 0.2690% (0.29 1.0 10.00 0.02 0.02) = 0.269%
HB3 ASP- 54 - HA ARG+ 47 10.000% * 0.0327% (0.35 1.0 1.00 0.02 0.02) = 0.033%
HB3 ASP- 63 - HA ASP- 15 10.000% * 0.0244% (0.26 1.0 1.00 0.02 0.02) = 0.024%
HB3 ASP- 30 - HA ASP- 15 10.000% * 0.0195% (0.21 1.0 1.00 0.02 0.02) = 0.020%
HB3 ASP- 63 - HA ARG+ 47 10.000% * 0.0109% (0.12 1.0 1.00 0.02 0.02) = 0.011%
HB3 ASP- 30 - HA ARG+ 47 10.000% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.009%
Peak 1325 (7.62, 2.48, 41.22 ppm):
10 chemical-shift based assignments, quality = 0.893, support = 3.81, residual support = 22.0:
HN PHE 16 - QB ASP- 15 10.000% * 81.0935% (0.92 4.60 27.06) = 81.093% kept
HN PHE 16 - HB3 ASP- 90 10.000% * 7.2896% (0.71 0.53 0.10) = 7.290% kept
HD21 ASN 88 - HB3 ASP- 90 10.000% * 6.4741% (0.76 0.45 0.77) = 6.474% kept
HD21 ASN 88 - QB ASP- 15 10.000% * 4.5911% (0.98 0.25 0.13) = 4.591% kept
HN TYR 77 - QB ASP- 15 10.000% * 0.1569% (0.41 0.02 0.02) = 0.157%
HN TYR 77 - HB3 ASP- 90 10.000% * 0.1215% (0.32 0.02 0.02) = 0.121%
HN ASP- 75 - QB ASP- 15 10.000% * 0.0952% (0.25 0.02 0.02) = 0.095%
HN ASP- 75 - HB3 ASP- 90 10.000% * 0.0737% (0.19 0.02 0.02) = 0.074%
HE21 GLN 56 - QB ASP- 15 10.000% * 0.0589% (0.15 0.02 0.02) = 0.059%
HE21 GLN 56 - HB3 ASP- 90 10.000% * 0.0456% (0.12 0.02 0.02) = 0.046%
Peak 1326 (8.44, 2.48, 41.22 ppm):
10 chemical-shift based assignments, quality = 0.698, support = 3.17, residual support = 9.14:
O HN ASP- 15 - QB ASP- 15 10.000% * 89.0173% (0.72 10.0 3.42 10.14) = 89.017% kept
HN ALA 13 - QB ASP- 15 10.000% * 5.5436% (0.56 1.0 1.60 0.02) = 5.544% kept
HN SER 95 - QB ASP- 15 10.000% * 1.6184% (0.52 1.0 0.50 0.02) = 1.618% kept
HN GLU- 89 - HB3 ASP- 90 10.000% * 1.4065% (0.14 1.0 1.69 7.32) = 1.406% kept
HN LYS+ 69 - HB3 ASP- 90 10.000% * 1.1217% (0.47 1.0 0.39 0.80) = 1.122% kept
HN ASP- 15 - HB3 ASP- 90 10.000% * 1.0931% (0.56 1.0 0.32 0.02) = 1.093% kept
HN LYS+ 69 - QB ASP- 15 10.000% * 0.0744% (0.61 1.0 0.02 0.02) = 0.074%
HN ALA 13 - HB3 ASP- 90 10.000% * 0.0537% (0.44 1.0 0.02 0.02) = 0.054%
HN SER 95 - HB3 ASP- 90 10.000% * 0.0499% (0.41 1.0 0.02 0.02) = 0.050%
HN GLU- 89 - QB ASP- 15 10.000% * 0.0215% (0.17 1.0 0.02 0.02) = 0.021%
Peak 1327 (7.28, 2.48, 41.22 ppm):
10 chemical-shift based assignments, quality = 0.857, support = 2.65, residual support = 18.2:
QD PHE 16 - QB ASP- 15 10.000% * 56.1404% (0.89 3.78 27.06) = 56.140% kept
QE PHE 91 - HB3 ASP- 90 10.000% * 24.3780% (0.77 1.90 12.26) = 24.378% kept
QE PHE 91 - QB ASP- 15 10.000% * 6.6590% (1.00 0.40 0.02) = 6.659% kept
HN ASP- 63 - QB ASP- 15 10.000% * 5.2087% (0.94 0.33 0.02) = 5.209% kept
HE1 HIS 80 - QB ASP- 15 10.000% * 3.5977% (0.72 0.30 0.02) = 3.598% kept
QD PHE 16 - HB3 ASP- 90 10.000% * 3.4838% (0.69 0.30 0.10) = 3.484% kept
HN ASP- 63 - HB3 ASP- 90 10.000% * 0.2429% (0.73 0.02 0.02) = 0.243%
HE1 HIS 80 - HB3 ASP- 90 10.000% * 0.1864% (0.56 0.02 0.02) = 0.186%
HN MET 46 - QB ASP- 15 10.000% * 0.0581% (0.17 0.02 0.02) = 0.058%
HN MET 46 - HB3 ASP- 90 10.000% * 0.0450% (0.14 0.02 0.02) = 0.045%
Peak 1328 (3.59, 3.14, 39.93 ppm):
4 chemical-shift based assignments, quality = 0.907, support = 5.82, residual support = 116.0:
T HD3 PRO 17 - HB2 PHE 16 25.000% * 95.9352% (0.93 10.00 6.04 120.96) = 95.935% kept
HA LYS+ 32 - HB2 PHE 16 25.000% * 2.8519% (0.52 1.00 1.07 0.25) = 2.852% kept
HA2 GLY 25 - HB2 PHE 16 25.000% * 0.6612% (0.34 1.00 0.38 0.30) = 0.661%
HA ALA 24 - HB2 PHE 16 25.000% * 0.5517% (0.96 1.00 0.11 0.02) = 0.552%
Peak 1329 (3.85, 3.14, 39.93 ppm):
11 chemical-shift based assignments, quality = 0.914, support = 5.87, residual support = 117.3:
T HD2 PRO 17 - HB2 PHE 16 9.091% * 96.9777% (0.93 10.00 6.04 120.96) = 96.978% kept
HA VAL 39 - HB2 PHE 16 9.091% * 1.3622% (0.48 1.00 0.55 1.13) = 1.362% kept
QB SER 95 - HB2 PHE 16 9.091% * 1.0927% (0.56 1.00 0.38 0.10) = 1.093% kept
HB THR 41 - HB2 PHE 16 9.091% * 0.2694% (0.56 1.00 0.09 0.02) = 0.269%
QB SER 103 - HB2 PHE 16 9.091% * 0.0919% (0.88 1.00 0.02 0.02) = 0.092%
HA1 GLY 64 - HB2 PHE 16 9.091% * 0.0744% (0.71 1.00 0.02 0.02) = 0.074%
QB SER 113 - HB2 PHE 16 9.091% * 0.0385% (0.37 1.00 0.02 0.02) = 0.038%
HA1 GLY 108 - HB2 PHE 16 9.091% * 0.0316% (0.30 1.00 0.02 0.02) = 0.032%
HB3 SER 67 - HB2 PHE 16 9.091% * 0.0256% (0.25 1.00 0.02 0.12) = 0.026%
HB3 SER 45 - HB2 PHE 16 9.091% * 0.0180% (0.17 1.00 0.02 0.02) = 0.018%
HA LEU 68 - HB2 PHE 16 9.091% * 0.0180% (0.17 1.00 0.02 0.14) = 0.018%
Peak 1330 (3.59, 2.91, 39.93 ppm):
4 chemical-shift based assignments, quality = 0.711, support = 6.1, residual support = 116.4:
T HD3 PRO 17 - HB3 PHE 16 25.000% * 96.2439% (0.73 10.00 6.31 120.96) = 96.244% kept
HA LYS+ 32 - HB3 PHE 16 25.000% * 1.9687% (0.31 1.00 0.96 0.25) = 1.969% kept
HA2 GLY 25 - HB3 PHE 16 25.000% * 1.2087% (0.48 1.00 0.38 0.30) = 1.209% kept
HA ALA 24 - HB3 PHE 16 25.000% * 0.5786% (0.79 1.00 0.11 0.02) = 0.579%
Peak 1331 (3.85, 2.91, 39.93 ppm):
11 chemical-shift based assignments, quality = 0.825, support = 5.93, residual support = 112.6:
T HD2 PRO 17 - HB3 PHE 16 9.091% * 93.0663% (0.86 10.00 6.32 120.96) = 93.066% kept
HA VAL 39 - HB3 PHE 16 9.091% * 1.9502% (0.44 1.00 0.81 1.13) = 1.950% kept
HB3 SER 67 - HB3 PHE 16 9.091% * 1.7733% (0.23 1.00 1.45 0.12) = 1.773% kept
HA1 GLY 64 - HB3 PHE 16 9.091% * 1.3344% (0.66 1.00 0.37 0.02) = 1.334% kept
QB SER 95 - HB3 PHE 16 9.091% * 1.0001% (0.51 1.00 0.36 0.10) = 1.000% kept
HB THR 41 - HB3 PHE 16 9.091% * 0.6857% (0.51 1.00 0.25 0.02) = 0.686%
QB SER 103 - HB3 PHE 16 9.091% * 0.0882% (0.81 1.00 0.02 0.02) = 0.088%
QB SER 113 - HB3 PHE 16 9.091% * 0.0369% (0.34 1.00 0.02 0.02) = 0.037%
HA1 GLY 108 - HB3 PHE 16 9.091% * 0.0304% (0.28 1.00 0.02 0.02) = 0.030%
HB3 SER 45 - HB3 PHE 16 9.091% * 0.0172% (0.16 1.00 0.02 0.02) = 0.017%
HA LEU 68 - HB3 PHE 16 9.091% * 0.0172% (0.16 1.00 0.02 0.14) = 0.017%
Peak 1332 (3.59, 5.01, 55.13 ppm):
4 chemical-shift based assignments, quality = 0.623, support = 7.96, residual support = 115.6:
O T HD3 PRO 17 - HA PHE 16 25.000% * 95.5975% (0.64 10.0 10.00 8.30 120.96) = 95.597% kept
HA LYS+ 32 - HA PHE 16 25.000% * 2.0093% (0.27 1.0 1.00 0.99 0.25) = 2.009% kept
HA2 GLY 25 - HA PHE 16 25.000% * 1.8184% (0.42 1.0 1.00 0.58 0.30) = 1.818% kept
HA ALA 24 - HA PHE 16 25.000% * 0.5747% (0.69 1.0 1.00 0.11 0.02) = 0.575%
Peak 1333 (3.85, 5.01, 55.13 ppm):
11 chemical-shift based assignments, quality = 0.739, support = 8.09, residual support = 118.0:
O T HD2 PRO 17 - HA PHE 16 9.091% * 97.5076% (0.75 10.0 10.00 8.30 120.96) = 97.508% kept
HA VAL 39 - HA PHE 16 9.091% * 1.1183% (0.39 1.0 1.00 0.45 1.13) = 1.118% kept
QB SER 95 - HA PHE 16 9.091% * 0.8036% (0.45 1.0 1.00 0.28 0.10) = 0.804%
HB THR 41 - HA PHE 16 9.091% * 0.2709% (0.45 1.0 1.00 0.09 0.02) = 0.271%
QB SER 103 - HA PHE 16 9.091% * 0.0924% (0.71 1.0 1.00 0.02 0.02) = 0.092%
HA1 GLY 64 - HA PHE 16 9.091% * 0.0749% (0.58 1.0 1.00 0.02 0.02) = 0.075%
QB SER 113 - HA PHE 16 9.091% * 0.0387% (0.30 1.0 1.00 0.02 0.02) = 0.039%
HA1 GLY 108 - HA PHE 16 9.091% * 0.0318% (0.25 1.0 1.00 0.02 0.02) = 0.032%
HB3 SER 67 - HA PHE 16 9.091% * 0.0257% (0.20 1.0 1.00 0.02 0.12) = 0.026%
HB3 SER 45 - HA PHE 16 9.091% * 0.0181% (0.14 1.0 1.00 0.02 0.02) = 0.018%
HA LEU 68 - HA PHE 16 9.091% * 0.0181% (0.14 1.0 1.00 0.02 0.14) = 0.018%
Peak 1334 (7.62, 3.14, 39.93 ppm):
5 chemical-shift based assignments, quality = 0.874, support = 5.7, residual support = 107.1:
O HN PHE 16 - HB2 PHE 16 20.000% * 95.9572% (0.88 10.0 5.92 111.54) = 95.957% kept
HN TYR 77 - HB2 PHE 16 20.000% * 2.0079% (0.44 1.0 0.84 2.39) = 2.008% kept
HD21 ASN 88 - HB2 PHE 16 20.000% * 1.9864% (0.97 1.0 0.37 0.02) = 1.986% kept
HN ASP- 75 - HB2 PHE 16 20.000% * 0.0297% (0.27 1.0 0.02 0.02) = 0.030%
HE21 GLN 56 - HB2 PHE 16 20.000% * 0.0187% (0.17 1.0 0.02 0.02) = 0.019%
Peak 1335 (7.26, 3.14, 39.93 ppm):
5 chemical-shift based assignments, quality = 0.864, support = 5.85, residual support = 100.6:
O QD PHE 16 - HB2 PHE 16 20.000% * 90.1966% (0.88 10.0 6.36 111.54) = 90.197% kept
HN ASP- 63 - HB2 PHE 16 20.000% * 4.8371% (0.82 1.0 1.15 0.02) = 4.837% kept
QE PHE 91 - HB2 PHE 16 20.000% * 4.5153% (0.64 1.0 1.39 0.30) = 4.515% kept
HE1 HIS 80 - HB2 PHE 16 20.000% * 0.3859% (0.22 1.0 0.34 0.10) = 0.386%
HN MET 46 - HB2 PHE 16 20.000% * 0.0651% (0.64 1.0 0.02 0.02) = 0.065%
Peak 1336 (7.62, 2.91, 39.93 ppm):
5 chemical-shift based assignments, quality = 0.815, support = 6.05, residual support = 109.5:
O HN PHE 16 - HB3 PHE 16 20.000% * 98.1407% (0.81 10.0 6.15 111.54) = 98.141% kept
HD21 ASN 88 - HB3 PHE 16 20.000% * 1.7606% (0.90 1.0 0.32 0.02) = 1.761% kept
HN TYR 77 - HB3 PHE 16 20.000% * 0.0491% (0.41 1.0 0.02 2.39) = 0.049%
HN ASP- 75 - HB3 PHE 16 20.000% * 0.0304% (0.25 1.0 0.02 0.02) = 0.030%
HE21 GLN 56 - HB3 PHE 16 20.000% * 0.0192% (0.16 1.0 0.02 0.02) = 0.019%
Peak 1337 (7.36, 2.91, 39.93 ppm):
4 chemical-shift based assignments, quality = 0.738, support = 2.54, residual support = 97.3:
QE PHE 16 - HB3 PHE 16 25.000% * 87.2493% (0.79 2.82 111.54) = 87.249% kept
HN LYS+ 66 - HB3 PHE 16 25.000% * 9.7891% (0.31 0.81 0.26) = 9.789% kept
HD22 ASN 12 - HB3 PHE 16 25.000% * 2.7185% (0.76 0.09 0.19) = 2.718% kept
HN VAL 38 - HB3 PHE 16 25.000% * 0.2432% (0.31 0.02 0.10) = 0.243%
Peak 1338 (7.27, 2.91, 39.93 ppm):
5 chemical-shift based assignments, quality = 0.895, support = 6.31, residual support = 99.7:
O QD PHE 16 - HB3 PHE 16 20.000% * 89.3293% (0.91 10.0 6.94 111.54) = 89.329% kept
QE PHE 91 - HB3 PHE 16 20.000% * 5.2637% (0.84 1.0 1.27 0.30) = 5.264% kept
HN ASP- 63 - HB3 PHE 16 20.000% * 4.6421% (0.91 1.0 1.04 0.02) = 4.642% kept
HE1 HIS 80 - HB3 PHE 16 20.000% * 0.7343% (0.44 1.0 0.34 0.10) = 0.734%
HN MET 46 - HB3 PHE 16 20.000% * 0.0305% (0.31 1.0 0.02 0.02) = 0.031%
Peak 1339 (8.94, 2.91, 39.93 ppm):
2 chemical-shift based assignments, quality = 0.476, support = 0.357, residual support = 0.319:
HN SER 27 - HB3 PHE 16 50.000% * 95.2793% (0.48 0.37 0.33) = 95.279% kept
HN LEU 7 - HB3 PHE 16 50.000% * 4.7207% (0.44 0.02 0.02) = 4.721% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1340 (7.62, 5.01, 55.13 ppm):
5 chemical-shift based assignments, quality = 0.715, support = 6.18, residual support = 109.2:
O HN PHE 16 - HA PHE 16 20.000% * 97.8605% (0.71 10.0 6.30 111.54) = 97.860% kept
HD21 ASN 88 - HA PHE 16 20.000% * 2.0412% (0.79 1.0 0.38 0.02) = 2.041% kept
HN TYR 77 - HA PHE 16 20.000% * 0.0489% (0.36 1.0 0.02 2.39) = 0.049%
HN ASP- 75 - HA PHE 16 20.000% * 0.0303% (0.22 1.0 0.02 0.02) = 0.030%
HE21 GLN 56 - HA PHE 16 20.000% * 0.0191% (0.14 1.0 0.02 0.02) = 0.019%
Peak 1341 (3.59, 1.98, 27.31 ppm):
4 chemical-shift based assignments, quality = 0.791, support = 5.53, residual support = 72.4:
O T HD3 PRO 17 - HG2 PRO 17 25.000% * 95.7906% (0.80 10.0 10.00 5.75 75.46) = 95.791% kept
HA LYS+ 32 - HG2 PRO 17 25.000% * 1.5662% (0.34 1.0 1.00 0.77 4.47) = 1.566% kept
HA ALA 24 - HG2 PRO 17 25.000% * 1.4419% (0.87 1.0 1.00 0.28 0.02) = 1.442% kept
HA2 GLY 25 - HG2 PRO 17 25.000% * 1.2012% (0.53 1.0 1.00 0.38 0.02) = 1.201% kept
Peak 1342 (4.62, 1.98, 27.31 ppm):
4 chemical-shift based assignments, quality = 0.39, support = 4.91, residual support = 70.5:
O T HA PRO 17 - HG2 PRO 17 25.000% * 93.3568% (0.38 10.0 10.00 5.22 75.46) = 93.357% kept
HA ASP- 15 - HG2 PRO 17 25.000% * 5.1382% (0.53 1.0 1.00 0.79 0.52) = 5.138% kept
HA THR 42 - HG2 PRO 17 25.000% * 1.3058% (0.99 1.0 1.00 0.11 0.02) = 1.306% kept
HA TRP 117 - HG2 PRO 17 25.000% * 0.1992% (0.80 1.0 1.00 0.02 0.02) = 0.199%
Peak 1343 (5.01, 1.98, 27.31 ppm):
1 chemical-shift based assignment, quality = 0.991, support = 6.53, residual support = 121.0:
HA PHE 16 - HG2 PRO 17 100.000% *100.0000% (0.99 6.53 120.96) = 100.000% kept
Peak 1344 (4.62, 1.85, 27.31 ppm):
4 chemical-shift based assignments, quality = 0.396, support = 4.32, residual support = 69.8:
O HA PRO 17 - HG3 PRO 17 25.000% * 92.4101% (0.38 10.0 4.63 75.46) = 92.410% kept
HA ASP- 15 - HG3 PRO 17 25.000% * 5.0861% (0.53 1.0 0.79 0.52) = 5.086% kept
HA THR 42 - HG3 PRO 17 25.000% * 2.3067% (0.99 1.0 0.19 0.02) = 2.307% kept
HA TRP 117 - HG3 PRO 17 25.000% * 0.1972% (0.80 1.0 0.02 0.02) = 0.197%
Peak 1345 (5.01, 1.85, 27.31 ppm):
1 chemical-shift based assignment, quality = 0.991, support = 5.9, residual support = 121.0:
HA PHE 16 - HG3 PRO 17 100.000% *100.0000% (0.99 5.90 120.96) = 100.000% kept
Peak 1346 (1.01, 1.98, 27.31 ppm):
6 chemical-shift based assignments, quality = 0.965, support = 1.75, residual support = 1.44:
QG2 THR 10 - HG2 PRO 17 16.667% * 69.4419% (1.00 2.35 2.03) = 69.442% kept
QG1 VAL 43 - HG2 PRO 17 16.667% * 11.7740% (0.96 0.41 0.17) = 11.774% kept
QG2 THR 106 - HG2 PRO 17 16.667% * 10.0301% (0.96 0.35 0.02) = 10.030% kept
QG2 THR 62 - HG2 PRO 17 16.667% * 7.9817% (0.76 0.35 0.02) = 7.982% kept
QG1 VAL 38 - HG2 PRO 17 16.667% * 0.5899% (1.00 0.02 0.02) = 0.590%
QG2 THR 41 - HG2 PRO 17 16.667% * 0.1825% (0.31 0.02 0.02) = 0.182%
Peak 1347 (1.58, 1.98, 27.31 ppm):
11 chemical-shift based assignments, quality = 0.791, support = 0.0501, residual support = 0.463:
T HG3 LYS+ 34 - HG2 PRO 17 9.091% * 47.7943% (0.99 10.00 0.02 0.86) = 47.794% kept
QD LYS+ 69 - HG2 PRO 17 9.091% * 18.4658% (0.57 1.00 0.14 0.19) = 18.466% kept
HB3 LYS+ 69 - HG2 PRO 17 9.091% * 5.0325% (0.15 1.00 0.14 0.19) = 5.033% kept
QD LYS+ 58 - HG2 PRO 17 9.091% * 4.7266% (0.98 1.00 0.02 0.02) = 4.727% kept
HG2 ARG+ 47 - HG2 PRO 17 9.091% * 4.6537% (0.96 1.00 0.02 0.02) = 4.654% kept
QB ARG+ 115 - HG2 PRO 17 9.091% * 4.4514% (0.92 1.00 0.02 0.02) = 4.451% kept
HB3 LEU 37 - HG2 PRO 17 9.091% * 4.3143% (0.20 1.00 0.09 0.02) = 4.314% kept
HB2 LEU 57 - HG2 PRO 17 9.091% * 4.1828% (0.87 1.00 0.02 0.02) = 4.183% kept
HB3 LYS+ 58 - HG2 PRO 17 9.091% * 2.2343% (0.46 1.00 0.02 0.02) = 2.234% kept
HB3 GLN 49 - HG2 PRO 17 9.091% * 2.1619% (0.45 1.00 0.02 0.02) = 2.162% kept
QD LYS+ 66 - HG2 PRO 17 9.091% * 1.9824% (0.41 1.00 0.02 0.02) = 1.982% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1348 (1.01, 1.85, 27.31 ppm):
5 chemical-shift based assignments, quality = 0.986, support = 2.3, residual support = 1.88:
T QG2 THR 10 - HG3 PRO 17 20.000% * 92.3131% (1.00 10.00 2.45 2.03) = 92.313% kept
QG1 VAL 43 - HG3 PRO 17 20.000% * 3.0572% (0.69 1.00 0.96 0.17) = 3.057% kept
QG2 THR 106 - HG3 PRO 17 20.000% * 1.6314% (0.95 1.00 0.37 0.02) = 1.631% kept
QG2 THR 62 - HG3 PRO 17 20.000% * 1.6031% (0.99 1.00 0.35 0.02) = 1.603% kept
QG1 VAL 38 - HG3 PRO 17 20.000% * 1.3952% (0.80 1.00 0.38 0.02) = 1.395% kept
Peak 1349 (1.82, 4.63, 62.58 ppm):
6 chemical-shift based assignments, quality = 0.778, support = 1.4, residual support = 7.19:
HG LEU 35 - HA PRO 17 16.667% * 35.3820% (0.85 1.60 9.24) = 35.382% kept
HB2 LEU 35 - HA PRO 17 16.667% * 33.2579% (0.85 1.50 9.24) = 33.258% kept
HG2 LYS+ 32 - HA PRO 17 16.667% * 18.9926% (0.48 1.51 4.47) = 18.993% kept
HB3 MET 46 - HA PRO 17 16.667% * 10.3893% (0.92 0.43 0.02) = 10.389% kept
HB2 LEU 50 - HA PRO 17 16.667% * 1.9044% (0.38 0.19 0.02) = 1.904% kept
QB GLU- 3 - HA PRO 17 16.667% * 0.0739% (0.14 0.02 0.02) = 0.074%
Peak 1350 (1.99, 4.63, 62.58 ppm):
11 chemical-shift based assignments, quality = 0.775, support = 4.85, residual support = 69.3:
O T HG2 PRO 17 - HA PRO 17 9.091% * 91.8225% (0.80 10.0 10.00 5.22 75.46) = 91.822% kept
HB ILE 9 - HA PRO 17 9.091% * 4.1358% (0.60 1.0 1.00 1.21 0.45) = 4.136% kept
HG3 MET 46 - HA PRO 17 9.091% * 1.5021% (0.38 1.0 1.00 0.69 0.02) = 1.502% kept
HB2 GLU- 19 - HA PRO 17 9.091% * 1.4224% (0.83 1.0 1.00 0.30 0.02) = 1.422% kept
HB3 MET 26 - HA PRO 17 9.091% * 0.8678% (0.89 1.0 1.00 0.17 0.02) = 0.868%
QG MET 102 - HA PRO 17 9.091% * 0.0809% (0.70 1.0 1.00 0.02 0.02) = 0.081%
HB3 LYS+ 34 - HA PRO 17 9.091% * 0.0515% (0.45 1.0 1.00 0.02 0.86) = 0.052%
HB2 LYS+ 33 - HA PRO 17 9.091% * 0.0435% (0.38 1.0 1.00 0.02 0.02) = 0.044%
HG3 GLU- 60 - HA PRO 17 9.091% * 0.0264% (0.23 1.0 1.00 0.02 0.02) = 0.026%
HG3 PRO 23 - HA PRO 17 9.091% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.024%
HB3 GLU- 36 - HA PRO 17 9.091% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.024%
Peak 1351 (2.90, 3.85, 50.93 ppm):
8 chemical-shift based assignments, quality = 0.461, support = 5.44, residual support = 102.5:
T HB3 PHE 16 - HD2 PRO 17 12.500% * 84.7659% (0.40 10.00 6.32 120.96) = 84.766% kept
HD3 ARG+ 74 - HD2 PRO 17 12.500% * 6.1013% (0.79 1.00 0.74 0.02) = 6.101% kept
HE3 LYS+ 33 - HD2 PRO 17 12.500% * 5.4506% (0.98 1.00 0.53 0.02) = 5.451% kept
HB2 ASP- 70 - HD2 PRO 17 12.500% * 1.7215% (0.52 1.00 0.32 0.20) = 1.722% kept
HB2 ASP- 63 - HD2 PRO 17 12.500% * 1.5630% (0.52 1.00 0.29 0.10) = 1.563% kept
HB2 ASP- 54 - HD2 PRO 17 12.500% * 0.2044% (0.98 1.00 0.02 0.02) = 0.204%
HB2 ASP- 30 - HD2 PRO 17 12.500% * 0.1085% (0.52 1.00 0.02 0.02) = 0.108%
HB3 TYR 100 - HD2 PRO 17 12.500% * 0.0848% (0.40 1.00 0.02 0.02) = 0.085%
Peak 1352 (3.13, 3.85, 50.93 ppm):
2 chemical-shift based assignments, quality = 0.814, support = 5.87, residual support = 116.9:
T HB2 PHE 16 - HD2 PRO 17 50.000% * 96.5965% (0.82 10.00 6.04 120.96) = 96.597% kept
HA VAL 73 - HD2 PRO 17 50.000% * 3.4035% (0.60 1.00 0.97 0.40) = 3.403% kept
Peak 1353 (2.91, 3.59, 50.93 ppm):
8 chemical-shift based assignments, quality = 0.639, support = 5.65, residual support = 106.9:
T HB3 PHE 16 - HD3 PRO 17 12.500% * 88.4075% (0.63 10.00 6.31 120.96) = 88.408% kept
HE3 LYS+ 33 - HD3 PRO 17 12.500% * 4.1068% (0.71 1.00 0.82 0.02) = 4.107% kept
HB2 ASP- 70 - HD3 PRO 17 12.500% * 2.9422% (0.71 1.00 0.59 0.20) = 2.942% kept
HD3 ARG+ 74 - HD3 PRO 17 12.500% * 1.9052% (0.82 1.00 0.33 0.02) = 1.905% kept
HB2 ASP- 63 - HD3 PRO 17 12.500% * 1.4145% (0.71 1.00 0.28 0.10) = 1.414% kept
HB2 ASP- 30 - HD3 PRO 17 12.500% * 1.1022% (0.71 1.00 0.22 0.02) = 1.102% kept
HB2 ASP- 54 - HD3 PRO 17 12.500% * 0.1037% (0.74 1.00 0.02 0.02) = 0.104%
HB3 TYR 100 - HD3 PRO 17 12.500% * 0.0178% (0.13 1.00 0.02 0.02) = 0.018%
Peak 1354 (3.14, 3.59, 50.93 ppm):
2 chemical-shift based assignments, quality = 0.814, support = 6.0, residual support = 120.1:
T HB2 PHE 16 - HD3 PRO 17 50.000% * 99.3132% (0.82 10.00 6.04 120.96) = 99.313% kept
HA VAL 73 - HD3 PRO 17 50.000% * 0.6868% (0.20 1.00 0.55 0.40) = 0.687%
Peak 1355 (5.01, 3.59, 50.93 ppm):
1 chemical-shift based assignment, quality = 0.82, support = 8.3, residual support = 121.0:
O T HA PHE 16 - HD3 PRO 17 100.000% *100.0000% (0.82 10.0 10.00 8.30 120.96) = 100.000% kept
Peak 1356 (5.01, 3.85, 50.93 ppm):
1 chemical-shift based assignment, quality = 0.975, support = 8.3, residual support = 121.0:
O T HA PHE 16 - HD2 PRO 17 100.000% *100.0000% (0.98 10.0 10.00 8.30 120.96) = 100.000% kept
Peak 1357 (4.63, 3.85, 50.93 ppm):
7 chemical-shift based assignments, quality = 0.766, support = 5.74, residual support = 65.1:
O HA PRO 17 - HD2 PRO 17 14.286% * 86.1405% (0.75 10.0 1.00 6.24 75.46) = 86.140% kept
HA ASP- 15 - HD2 PRO 17 14.286% * 13.4277% (0.88 1.0 1.00 2.66 0.52) = 13.428% kept
T HA SER 67 - HD2 PRO 17 14.286% * 0.2231% (0.19 1.0 10.00 0.02 0.02) = 0.223%
HA THR 42 - HD2 PRO 17 14.286% * 0.0978% (0.85 1.0 1.00 0.02 0.02) = 0.098%
HA TRP 117 - HD2 PRO 17 14.286% * 0.0463% (0.40 1.0 1.00 0.02 0.02) = 0.046%
HA ARG+ 47 - HD2 PRO 17 14.286% * 0.0423% (0.37 1.0 1.00 0.02 0.02) = 0.042%
HA LEU 61 - HD2 PRO 17 14.286% * 0.0223% (0.19 1.0 1.00 0.02 0.02) = 0.022%
Peak 1358 (4.63, 3.59, 50.93 ppm):
7 chemical-shift based assignments, quality = 0.641, support = 5.81, residual support = 65.3:
O HA PRO 17 - HD3 PRO 17 14.286% * 86.4049% (0.63 10.0 6.32 75.46) = 86.405% kept
HA ASP- 15 - HD3 PRO 17 14.286% * 13.3634% (0.74 1.0 2.64 0.52) = 13.363% kept
HA THR 42 - HD3 PRO 17 14.286% * 0.0981% (0.71 1.0 0.02 0.02) = 0.098%
HA TRP 117 - HD3 PRO 17 14.286% * 0.0465% (0.34 1.0 0.02 0.02) = 0.046%
HA ARG+ 47 - HD3 PRO 17 14.286% * 0.0424% (0.31 1.0 0.02 0.02) = 0.042%
HA SER 67 - HD3 PRO 17 14.286% * 0.0224% (0.16 1.0 0.02 0.02) = 0.022%
HA LEU 61 - HD3 PRO 17 14.286% * 0.0224% (0.16 1.0 0.02 0.02) = 0.022%
Peak 1359 (8.86, 4.63, 62.58 ppm):
3 chemical-shift based assignments, quality = 0.901, support = 3.87, residual support = 10.6:
O HN MET 18 - HA PRO 17 33.333% * 99.8879% (0.90 10.0 3.87 10.59) = 99.888% kept
HN TYR 5 - HA PRO 17 33.333% * 0.0983% (0.89 1.0 0.02 0.33) = 0.098%
HN THR 62 - HA PRO 17 33.333% * 0.0138% (0.12 1.0 0.02 0.02) = 0.014%
Peak 1360 (8.87, 1.98, 27.31 ppm):
2 chemical-shift based assignments, quality = 0.961, support = 4.24, residual support = 10.5:
HN MET 18 - HG2 PRO 17 50.000% * 99.6291% (0.96 4.25 10.59) = 99.629% kept
HN TYR 5 - HG2 PRO 17 50.000% * 0.3709% (0.76 0.02 0.33) = 0.371%
Peak 1361 (7.26, 3.59, 50.93 ppm):
5 chemical-shift based assignments, quality = 0.761, support = 5.69, residual support = 95.9:
QD PHE 16 - HD3 PRO 17 20.000% * 79.0994% (0.79 6.89 120.96) = 79.099% kept
QE PHE 91 - HD3 PRO 17 20.000% * 13.3707% (0.63 1.47 1.53) = 13.371% kept
HN ASP- 63 - HD3 PRO 17 20.000% * 6.6105% (0.76 0.60 0.10) = 6.611% kept
HE1 HIS 80 - HD3 PRO 17 20.000% * 0.7942% (0.25 0.22 0.02) = 0.794%
HN MET 46 - HD3 PRO 17 20.000% * 0.1252% (0.43 0.02 0.02) = 0.125%
Peak 1362 (7.62, 3.59, 50.93 ppm):
5 chemical-shift based assignments, quality = 0.532, support = 5.54, residual support = 112.5:
HN PHE 16 - HD3 PRO 17 20.000% * 93.0158% (0.53 5.94 120.96) = 93.016% kept
HN ASP- 75 - HD3 PRO 17 20.000% * 3.7702% (0.43 0.30 0.02) = 3.770% kept
HD21 ASN 88 - HD3 PRO 17 20.000% * 2.6811% (0.78 0.12 0.02) = 2.681% kept
HN TYR 77 - HD3 PRO 17 20.000% * 0.3513% (0.60 0.02 0.02) = 0.351%
HE21 GLN 56 - HD3 PRO 17 20.000% * 0.1816% (0.31 0.02 0.02) = 0.182%
Peak 1363 (7.29, 3.85, 50.93 ppm):
4 chemical-shift based assignments, quality = 0.638, support = 5.16, residual support = 81.2:
QD PHE 16 - HD2 PRO 17 25.000% * 66.8955% (0.56 7.15 120.96) = 66.895% kept
QE PHE 91 - HD2 PRO 17 25.000% * 20.8164% (0.82 1.51 1.53) = 20.816% kept
HN ASP- 63 - HD2 PRO 17 25.000% * 7.3822% (0.64 0.69 0.10) = 7.382% kept
HE1 HIS 80 - HD2 PRO 17 25.000% * 4.9059% (0.96 0.30 0.02) = 4.906% kept
Peak 1364 (7.63, 3.85, 50.93 ppm):
4 chemical-shift based assignments, quality = 0.925, support = 5.28, residual support = 106.7:
HN PHE 16 - HD2 PRO 17 25.000% * 88.1716% (0.98 5.79 120.96) = 88.172% kept
HN GLY 72 - HD2 PRO 17 25.000% * 5.9056% (0.15 2.52 0.29) = 5.906% kept
HD21 ASN 88 - HD2 PRO 17 25.000% * 5.8550% (0.82 0.46 0.02) = 5.855% kept
HN TYR 77 - HD2 PRO 17 25.000% * 0.0678% (0.22 0.02 0.02) = 0.068%
Peak 1365 (4.68, 4.68, 54.81 ppm):
2 diagonal assignments:
* HA MET 18 - HA MET 18 (0.75) kept
HA ARG+ 47 - HA ARG+ 47 (0.03) kept
Peak 1366 (2.27, 4.68, 54.81 ppm):
8 chemical-shift based assignments, quality = 0.656, support = 2.21, residual support = 26.8:
HG2 GLU- 19 - HA MET 18 12.500% * 80.4735% (0.71 2.61 33.04) = 80.473% kept
HB2 GLN 49 - HA MET 18 12.500% * 12.4118% (0.65 0.44 0.02) = 12.412% kept
HB2 GLN 49 - HA ARG+ 47 12.500% * 5.4886% (0.13 0.98 3.25) = 5.489% kept
HB3 TYR 22 - HA MET 18 12.500% * 0.6390% (0.73 0.02 0.16) = 0.639%
HB VAL 84 - HA MET 18 12.500% * 0.6166% (0.71 0.02 0.02) = 0.617%
HB3 TYR 22 - HA ARG+ 47 12.500% * 0.1265% (0.14 0.02 0.18) = 0.126%
HB VAL 84 - HA ARG+ 47 12.500% * 0.1220% (0.14 0.02 13.60) = 0.122%
HG2 GLU- 19 - HA ARG+ 47 12.500% * 0.1220% (0.14 0.02 0.22) = 0.122%
Peak 1367 (2.02, 4.68, 54.81 ppm):
28 chemical-shift based assignments, quality = 0.626, support = 3.0, residual support = 28.5:
O T QB MET 18 - HA MET 18 3.571% * 83.1136% (0.71 10.0 10.00 3.22 30.09) = 83.114% kept
T QB MET 18 - HA ARG+ 47 3.571% * 3.9573% (0.14 1.0 10.00 0.48 0.02) = 3.957% kept
HB ILE 9 - HA MET 18 3.571% * 3.8067% (0.33 1.0 1.00 1.93 13.95) = 3.807% kept
HB2 GLU- 19 - HA MET 18 3.571% * 3.2379% (0.17 1.0 1.00 3.31 33.04) = 3.238% kept
HG3 MET 46 - HA ARG+ 47 3.571% * 2.6427% (0.10 1.0 1.00 4.43 70.54) = 2.643% kept
HB ILE 79 - HA MET 18 3.571% * 1.7777% (0.74 1.0 1.00 0.41 0.15) = 1.778% kept
HG3 GLN 49 - HA MET 18 3.571% * 0.7810% (0.42 1.0 1.00 0.31 0.02) = 0.781%
QB LYS+ 99 - HA MET 18 3.571% * 0.0877% (0.74 1.0 1.00 0.02 0.02) = 0.088%
HB VAL 114 - HA MET 18 3.571% * 0.0861% (0.73 1.0 1.00 0.02 0.02) = 0.086%
HG3 GLU- 60 - HA MET 18 3.571% * 0.0762% (0.65 1.0 1.00 0.02 0.02) = 0.076%
HB VAL 97 - HA MET 18 3.571% * 0.0734% (0.62 1.0 1.00 0.02 0.02) = 0.073%
QG MET 96 - HA MET 18 3.571% * 0.0671% (0.57 1.0 1.00 0.02 0.02) = 0.067%
HG3 MET 46 - HA MET 18 3.571% * 0.0604% (0.51 1.0 1.00 0.02 0.13) = 0.060%
HB3 LYS+ 34 - HA MET 18 3.571% * 0.0533% (0.45 1.0 1.00 0.02 0.02) = 0.053%
QG MET 102 - HA MET 18 3.571% * 0.0300% (0.25 1.0 1.00 0.02 0.02) = 0.030%
HB ILE 79 - HA ARG+ 47 3.571% * 0.0173% (0.15 1.0 1.00 0.02 1.90) = 0.017%
QB LYS+ 99 - HA ARG+ 47 3.571% * 0.0173% (0.15 1.0 1.00 0.02 0.02) = 0.017%
HB VAL 114 - HA ARG+ 47 3.571% * 0.0170% (0.14 1.0 1.00 0.02 0.02) = 0.017%
HG3 GLU- 60 - HA ARG+ 47 3.571% * 0.0151% (0.13 1.0 1.00 0.02 0.02) = 0.015%
HB VAL 97 - HA ARG+ 47 3.571% * 0.0145% (0.12 1.0 1.00 0.02 0.02) = 0.015%
HB3 MET 26 - HA MET 18 3.571% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.014%
QG MET 96 - HA ARG+ 47 3.571% * 0.0133% (0.11 1.0 1.00 0.02 0.02) = 0.013%
HB3 LYS+ 34 - HA ARG+ 47 3.571% * 0.0105% (0.09 1.0 1.00 0.02 0.02) = 0.011%
HG3 GLN 49 - HA ARG+ 47 3.571% * 0.0098% (0.08 1.0 1.00 0.02 3.25) = 0.010%
HB ILE 9 - HA ARG+ 47 3.571% * 0.0078% (0.07 1.0 1.00 0.02 0.82) = 0.008%
QG MET 102 - HA ARG+ 47 3.571% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.006%
HB2 GLU- 19 - HA ARG+ 47 3.571% * 0.0039% (0.03 1.0 1.00 0.02 0.22) = 0.004%
HB3 MET 26 - HA ARG+ 47 3.571% * 0.0027% (0.02 1.0 1.00 0.02 0.02) = 0.003%
Peak 1368 (2.02, 2.58, 31.84 ppm):
14 chemical-shift based assignments, quality = 0.162, support = 2.7, residual support = 29.4:
O T QB MET 18 - QG MET 18 7.143% * 93.8307% (0.17 10.0 10.00 2.76 30.09) = 93.831% kept
HB2 GLU- 19 - QG MET 18 7.143% * 3.4531% (0.04 1.0 1.00 3.13 33.04) = 3.453% kept
T HB ILE 79 - QG MET 18 7.143% * 0.9897% (0.18 1.0 10.00 0.02 0.15) = 0.990%
HG3 MET 46 - QG MET 18 7.143% * 0.6755% (0.12 1.0 1.00 0.20 0.13) = 0.675%
T HB ILE 9 - QG MET 18 7.143% * 0.4447% (0.08 1.0 10.00 0.02 13.95) = 0.445%
QB LYS+ 99 - QG MET 18 7.143% * 0.0990% (0.18 1.0 1.00 0.02 0.02) = 0.099%
HB VAL 114 - QG MET 18 7.143% * 0.0972% (0.18 1.0 1.00 0.02 0.02) = 0.097%
HG3 GLU- 60 - QG MET 18 7.143% * 0.0860% (0.16 1.0 1.00 0.02 0.02) = 0.086%
HB VAL 97 - QG MET 18 7.143% * 0.0829% (0.15 1.0 1.00 0.02 0.02) = 0.083%
QG MET 96 - QG MET 18 7.143% * 0.0758% (0.14 1.0 1.00 0.02 0.02) = 0.076%
HB3 LYS+ 34 - QG MET 18 7.143% * 0.0602% (0.11 1.0 1.00 0.02 0.02) = 0.060%
HG3 GLN 49 - QG MET 18 7.143% * 0.0562% (0.10 1.0 1.00 0.02 0.02) = 0.056%
QG MET 102 - QG MET 18 7.143% * 0.0338% (0.06 1.0 1.00 0.02 0.02) = 0.034%
HB3 MET 26 - QG MET 18 7.143% * 0.0153% (0.03 1.0 1.00 0.02 0.02) = 0.015%
Peak 1369 (1.11, 2.58, 31.84 ppm):
9 chemical-shift based assignments, quality = 0.158, support = 2.44, residual support = 16.1:
QG2 THR 10 - QG MET 18 11.111% * 53.2148% (0.16 3.53 27.29) = 53.215% kept
HG3 LYS+ 20 - QG MET 18 11.111% * 23.7155% (0.17 1.47 3.63) = 23.715% kept
HB3 LYS+ 20 - QG MET 18 11.111% * 14.7708% (0.13 1.22 3.63) = 14.771% kept
QG2 THR 11 - QG MET 18 11.111% * 6.6886% (0.16 0.45 2.78) = 6.689% kept
HG3 ARG+ 78 - QG MET 18 11.111% * 0.8795% (0.07 0.13 0.02) = 0.880%
HG3 LYS+ 32 - QG MET 18 11.111% * 0.2292% (0.12 0.02 0.11) = 0.229%
QG2 THR 2 - QG MET 18 11.111% * 0.1889% (0.10 0.02 0.02) = 0.189%
QG2 THR 14 - QG MET 18 11.111% * 0.1755% (0.10 0.02 0.02) = 0.176%
HB3 LEU 68 - QG MET 18 11.111% * 0.1372% (0.07 0.02 0.02) = 0.137%
Peak 1370 (0.84, 2.58, 31.84 ppm):
12 chemical-shift based assignments, quality = 0.144, support = 2.03, residual support = 15.6:
QG2 THR 10 - QG MET 18 8.333% * 36.1356% (0.13 1.00 3.53 27.29) = 36.136% kept
QG2 ILE 9 - QG MET 18 8.333% * 26.0373% (0.18 1.00 1.82 13.95) = 26.037% kept
QD1 ILE 9 - QG MET 18 8.333% * 15.1458% (0.17 1.00 1.09 13.95) = 15.146% kept
QG2 ILE 79 - QG MET 18 8.333% * 10.9905% (0.16 1.00 0.85 0.15) = 10.991% kept
T QD1 LEU 7 - QG MET 18 8.333% * 8.1375% (0.04 10.00 0.29 0.02) = 8.137% kept
T QD1 LEU 68 - QG MET 18 8.333% * 2.1930% (0.14 10.00 0.02 0.02) = 2.193% kept
QG2 VAL 39 - QG MET 18 8.333% * 0.2870% (0.18 1.00 0.02 0.02) = 0.287%
QG1 VAL 84 - QG MET 18 8.333% * 0.2844% (0.18 1.00 0.02 0.02) = 0.284%
QG2 VAL 84 - QG MET 18 8.333% * 0.2649% (0.17 1.00 0.02 0.02) = 0.265%
HG LEU 71 - QG MET 18 8.333% * 0.2193% (0.14 1.00 0.02 0.02) = 0.219%
QD2 LEU 37 - QG MET 18 8.333% * 0.1971% (0.12 1.00 0.02 0.02) = 0.197%
QD1 LEU 50 - QG MET 18 8.333% * 0.1077% (0.07 1.00 0.02 0.02) = 0.108%
Peak 1371 (1.02, 2.03, 36.04 ppm):
5 chemical-shift based assignments, quality = 0.935, support = 4.55, residual support = 23.7:
T QG2 THR 10 - QB MET 18 20.000% * 86.6656% (0.96 10.00 5.22 27.29) = 86.666% kept
T QG2 THR 62 - QB MET 18 20.000% * 7.0507% (0.92 10.00 0.17 0.02) = 7.051% kept
T QG2 THR 106 - QB MET 18 20.000% * 5.7540% (0.73 10.00 0.17 0.02) = 5.754% kept
T QG1 VAL 38 - QB MET 18 20.000% * 0.4908% (0.54 10.00 0.02 0.02) = 0.491%
QG1 VAL 43 - QB MET 18 20.000% * 0.0389% (0.43 1.00 0.02 0.02) = 0.039%
Peak 1372 (1.09, 2.03, 36.04 ppm):
6 chemical-shift based assignments, quality = 0.849, support = 3.34, residual support = 16.5:
T QG2 THR 10 - QB MET 18 16.667% * 55.3650% (0.89 10.00 5.22 27.29) = 55.365% kept
T QG2 THR 11 - QB MET 18 16.667% * 30.8363% (0.83 10.00 1.20 2.78) = 30.836% kept
T HG3 LYS+ 20 - QB MET 18 16.667% * 13.7115% (0.73 10.00 0.60 3.63) = 13.712% kept
HG3 LYS+ 32 - QB MET 18 16.667% * 0.0589% (0.95 1.00 0.02 0.11) = 0.059%
QB ALA 81 - QB MET 18 16.667% * 0.0165% (0.27 1.00 0.02 0.02) = 0.017%
HB3 LYS+ 20 - QB MET 18 16.667% * 0.0118% (0.19 1.00 0.02 3.63) = 0.012%
Peak 1373 (0.84, 2.03, 36.04 ppm):
12 chemical-shift based assignments, quality = 0.743, support = 2.96, residual support = 17.9:
T QG2 ILE 9 - QB MET 18 8.333% * 37.5669% (0.83 10.00 2.08 13.95) = 37.567% kept
T QD1 ILE 9 - QB MET 18 8.333% * 31.7160% (0.73 10.00 1.92 13.95) = 31.716% kept
T QG2 THR 10 - QB MET 18 8.333% * 30.0642% (0.66 10.00 5.22 27.29) = 30.064% kept
T QG2 ILE 79 - QB MET 18 8.333% * 0.4331% (0.96 10.00 0.02 0.15) = 0.433%
QG2 VAL 84 - QB MET 18 8.333% * 0.0432% (0.95 1.00 0.02 0.02) = 0.043%
HG LEU 71 - QB MET 18 8.333% * 0.0418% (0.92 1.00 0.02 0.02) = 0.042%
QG2 VAL 39 - QB MET 18 8.333% * 0.0388% (0.86 1.00 0.02 0.02) = 0.039%
QG1 VAL 84 - QB MET 18 8.333% * 0.0362% (0.80 1.00 0.02 0.02) = 0.036%
QD1 LEU 68 - QB MET 18 8.333% * 0.0211% (0.47 1.00 0.02 0.02) = 0.021%
QD2 LEU 37 - QB MET 18 8.333% * 0.0178% (0.39 1.00 0.02 0.02) = 0.018%
QD2 LEU 61 - QB MET 18 8.333% * 0.0134% (0.30 1.00 0.02 0.02) = 0.013%
QD1 LEU 50 - QB MET 18 8.333% * 0.0076% (0.17 1.00 0.02 0.02) = 0.008%
Peak 1374 (0.73, 4.68, 54.81 ppm):
16 chemical-shift based assignments, quality = 0.189, support = 3.35, residual support = 21.8:
QG2 THR 10 - HA MET 18 6.250% * 29.3499% (0.29 1.00 2.32 27.29) = 29.350% kept
QG2 ILE 48 - HA ARG+ 47 6.250% * 25.6660% (0.09 1.00 6.49 35.26) = 25.666% kept
QG2 THR 10 - HA ARG+ 47 6.250% * 14.5509% (0.06 1.00 5.81 31.33) = 14.551% kept
T QD1 LEU 61 - HA ARG+ 47 6.250% * 10.8150% (0.03 10.00 0.95 0.96) = 10.815% kept
QG2 VAL 4 - HA MET 18 6.250% * 6.5659% (0.36 1.00 0.41 0.85) = 6.566% kept
QD1 LEU 57 - HA MET 18 6.250% * 5.8880% (0.36 1.00 0.37 0.02) = 5.888% kept
QD2 LEU 35 - HA MET 18 6.250% * 3.0783% (0.51 1.00 0.14 0.76) = 3.078% kept
QG2 ILE 48 - HA MET 18 6.250% * 1.9852% (0.45 1.00 0.10 1.13) = 1.985% kept
QD2 LEU 35 - HA ARG+ 47 6.250% * 1.1200% (0.10 1.00 0.25 0.02) = 1.120% kept
QD1 ILE 79 - HA MET 18 6.250% * 0.3209% (0.36 1.00 0.02 0.15) = 0.321%
QG2 VAL 73 - HA MET 18 6.250% * 0.2955% (0.33 1.00 0.02 0.02) = 0.296%
QD1 LEU 61 - HA MET 18 6.250% * 0.1154% (0.13 1.00 0.02 0.02) = 0.115%
QD1 LEU 57 - HA ARG+ 47 6.250% * 0.0635% (0.07 1.00 0.02 0.13) = 0.063%
QD1 ILE 79 - HA ARG+ 47 6.250% * 0.0635% (0.07 1.00 0.02 1.90) = 0.063%
QG2 VAL 4 - HA ARG+ 47 6.250% * 0.0635% (0.07 1.00 0.02 0.02) = 0.063%
QG2 VAL 73 - HA ARG+ 47 6.250% * 0.0585% (0.07 1.00 0.02 0.02) = 0.058%
Peak 1375 (0.88, 4.68, 54.81 ppm):
14 chemical-shift based assignments, quality = 0.445, support = 3.06, residual support = 25.0:
QG2 THR 10 - HA MET 18 7.143% * 58.2895% (0.61 2.32 27.29) = 58.289% kept
QG2 THR 10 - HA ARG+ 47 7.143% * 28.8984% (0.12 5.81 31.33) = 28.898% kept
QD1 LEU 7 - HA MET 18 7.143% * 7.7741% (0.60 0.31 0.02) = 7.774% kept
QD1 LEU 50 - HA MET 18 7.143% * 1.7376% (0.42 0.10 0.02) = 1.738% kept
QD1 LEU 68 - HA MET 18 7.143% * 1.5732% (0.17 0.23 0.02) = 1.573% kept
QG1 VAL 114 - HA MET 18 7.143% * 0.6127% (0.74 0.02 0.02) = 0.613%
QG2 VAL 38 - HA MET 18 7.143% * 0.4950% (0.60 0.02 0.02) = 0.495%
QD2 LEU 37 - HA MET 18 7.143% * 0.1719% (0.21 0.02 0.02) = 0.172%
QG1 VAL 114 - HA ARG+ 47 7.143% * 0.1212% (0.15 0.02 0.02) = 0.121%
QD1 LEU 7 - HA ARG+ 47 7.143% * 0.0980% (0.12 0.02 0.02) = 0.098%
QG2 VAL 38 - HA ARG+ 47 7.143% * 0.0980% (0.12 0.02 0.02) = 0.098%
QD1 LEU 50 - HA ARG+ 47 7.143% * 0.0693% (0.08 0.02 0.16) = 0.069%
QD2 LEU 37 - HA ARG+ 47 7.143% * 0.0340% (0.04 0.02 0.02) = 0.034%
QD1 LEU 68 - HA ARG+ 47 7.143% * 0.0272% (0.03 0.02 0.02) = 0.027%
Peak 1376 (4.67, 2.03, 36.04 ppm):
7 chemical-shift based assignments, quality = 0.653, support = 2.78, residual support = 24.3:
O T HA MET 18 - QB MET 18 14.286% * 79.1654% (0.69 10.0 10.00 3.22 30.09) = 79.165% kept
T HA ARG+ 47 - QB MET 18 14.286% * 15.9091% (0.58 1.0 10.00 0.48 0.02) = 15.909% kept
HA PRO 17 - QB MET 18 14.286% * 4.6777% (0.24 1.0 1.00 3.44 10.59) = 4.678% kept
HA LEU 61 - QB MET 18 14.286% * 0.0911% (0.80 1.0 1.00 0.02 0.02) = 0.091%
HA SER 67 - QB MET 18 14.286% * 0.0911% (0.80 1.0 1.00 0.02 0.02) = 0.091%
HA SER 27 - QB MET 18 14.286% * 0.0489% (0.43 1.0 1.00 0.02 0.02) = 0.049%
HA ASP- 15 - QB MET 18 14.286% * 0.0168% (0.15 1.0 1.00 0.02 0.02) = 0.017%
Peak 1377 (8.58, 2.58, 31.84 ppm):
3 chemical-shift based assignments, quality = 0.13, support = 5.51, residual support = 32.8:
HN GLU- 19 - QG MET 18 33.333% * 99.2537% (0.13 5.55 33.04) = 99.254% kept
HN LEU 57 - QG MET 18 33.333% * 0.4083% (0.04 0.08 0.02) = 0.408%
HN GLU- 94 - QG MET 18 33.333% * 0.3381% (0.12 0.02 0.02) = 0.338%
Peak 1378 (8.86, 2.58, 31.84 ppm):
3 chemical-shift based assignments, quality = 0.174, support = 3.26, residual support = 26.8:
HN MET 18 - QG MET 18 33.333% * 88.8774% (0.17 3.61 30.09) = 88.877% kept
HN TYR 5 - QG MET 18 33.333% * 11.0439% (0.18 0.44 0.86) = 11.044% kept
HN THR 62 - QG MET 18 33.333% * 0.0787% (0.03 0.02 0.02) = 0.079%
Peak 1379 (8.59, 2.03, 36.04 ppm):
5 chemical-shift based assignments, quality = 0.88, support = 4.48, residual support = 30.4:
HN GLU- 19 - QB MET 18 20.000% * 92.0921% (0.92 4.82 33.04) = 92.092% kept
HN LEU 57 - QB MET 18 20.000% * 4.5076% (0.43 0.51 0.02) = 4.508% kept
HN GLU- 94 - QB MET 18 20.000% * 2.9755% (0.36 0.40 0.02) = 2.976% kept
HN LEU 61 - QB MET 18 20.000% * 0.3555% (0.19 0.09 0.02) = 0.356%
HN MET 1 - QB MET 18 20.000% * 0.0693% (0.17 0.02 0.02) = 0.069%
Peak 1380 (8.86, 2.03, 36.04 ppm):
3 chemical-shift based assignments, quality = 0.923, support = 3.44, residual support = 29.4:
O HN MET 18 - QB MET 18 33.333% * 97.6431% (0.92 10.0 3.52 30.09) = 97.643% kept
HN TYR 5 - QB MET 18 33.333% * 2.3413% (0.94 1.0 0.47 0.86) = 2.341% kept
HN THR 62 - QB MET 18 33.333% * 0.0156% (0.15 1.0 0.02 0.02) = 0.016%
Peak 1381 (9.12, 2.03, 36.04 ppm):
2 chemical-shift based assignments, quality = 0.689, support = 2.19, residual support = 11.1:
HN ILE 9 - QB MET 18 50.000% * 77.8565% (0.73 2.54 13.95) = 77.856% kept
HN ILE 48 - QB MET 18 50.000% * 22.1435% (0.54 0.98 1.13) = 22.144% kept
Peak 1382 (8.58, 4.68, 54.81 ppm):
6 chemical-shift based assignments, quality = 0.541, support = 4.98, residual support = 32.4:
O HN GLU- 19 - HA MET 18 16.667% * 97.9880% (0.54 10.0 5.07 33.04) = 97.988% kept
HN GLU- 94 - HA MET 18 16.667% * 1.8570% (0.51 1.0 0.40 0.02) = 1.857% kept
HN LEU 57 - HA MET 18 16.667% * 0.1119% (0.15 1.0 0.08 0.02) = 0.112%
HN GLU- 19 - HA ARG+ 47 16.667% * 0.0194% (0.11 1.0 0.02 0.22) = 0.019%
HN GLU- 94 - HA ARG+ 47 16.667% * 0.0183% (0.10 1.0 0.02 0.02) = 0.018%
HN LEU 57 - HA ARG+ 47 16.667% * 0.0053% (0.03 1.0 0.02 0.13) = 0.005%
Peak 1383 (8.87, 4.68, 54.81 ppm):
4 chemical-shift based assignments, quality = 0.727, support = 3.62, residual support = 29.2:
O HN MET 18 - HA MET 18 25.000% * 96.8837% (0.73 10.0 3.72 30.09) = 96.884% kept
HN TYR 5 - HA MET 18 25.000% * 3.0815% (0.60 1.0 0.78 0.86) = 3.081% kept
HN MET 18 - HA ARG+ 47 25.000% * 0.0192% (0.14 1.0 0.02 0.02) = 0.019%
HN TYR 5 - HA ARG+ 47 25.000% * 0.0157% (0.12 1.0 0.02 0.02) = 0.016%
Peak 1384 (1.94, 2.00, 30.54 ppm):
12 chemical-shift based assignments, quality = 0.782, support = 3.27, residual support = 91.3:
O T HB3 GLU- 19 - HB2 GLU- 19 8.333% * 81.6637% (0.92 10.0 10.00 2.97 91.29) = 81.664% kept
O HB2 MET 46 - HG3 MET 46 8.333% * 14.8731% (0.17 10.0 1.00 5.52 112.25) = 14.873% kept
HB2 MET 46 - HB2 GLU- 19 8.333% * 1.4156% (0.32 1.0 1.00 0.98 0.12) = 1.416% kept
HB3 GLN 56 - HB2 GLU- 19 8.333% * 1.0091% (0.54 1.0 1.00 0.42 2.55) = 1.009% kept
T HB3 GLU- 19 - HG3 MET 46 8.333% * 0.4208% (0.47 1.0 10.00 0.02 0.12) = 0.421%
T QB GLU- 94 - HB2 GLU- 19 8.333% * 0.2886% (0.32 1.0 10.00 0.02 0.02) = 0.289%
T QB GLU- 94 - HG3 MET 46 8.333% * 0.1487% (0.17 1.0 10.00 0.02 0.02) = 0.149%
HB2 LEU 71 - HB2 GLU- 19 8.333% * 0.0817% (0.92 1.0 1.00 0.02 0.02) = 0.082%
HB2 LEU 71 - HG3 MET 46 8.333% * 0.0421% (0.47 1.0 1.00 0.02 0.47) = 0.042%
HB3 GLN 56 - HG3 MET 46 8.333% * 0.0247% (0.28 1.0 1.00 0.02 0.02) = 0.025%
HB2 LYS+ 66 - HB2 GLU- 19 8.333% * 0.0211% (0.24 1.0 1.00 0.02 0.02) = 0.021%
HB2 LYS+ 66 - HG3 MET 46 8.333% * 0.0109% (0.12 1.0 1.00 0.02 0.02) = 0.011%
Peak 1385 (4.95, 2.00, 30.54 ppm):
6 chemical-shift based assignments, quality = 0.942, support = 4.74, residual support = 88.2:
O T HA GLU- 19 - HB2 GLU- 19 16.667% * 96.5843% (0.95 10.0 10.00 4.90 91.29) = 96.584% kept
HA ILE 48 - HB2 GLU- 19 16.667% * 2.7753% (0.92 1.0 1.00 0.60 0.83) = 2.775% kept
T HA GLU- 19 - HG3 MET 46 16.667% * 0.4977% (0.49 1.0 10.00 0.02 0.12) = 0.498%
HA ASP- 6 - HB2 GLU- 19 16.667% * 0.0625% (0.61 1.0 1.00 0.02 0.02) = 0.062%
HA ILE 48 - HG3 MET 46 16.667% * 0.0480% (0.47 1.0 1.00 0.02 8.28) = 0.048%
HA ASP- 6 - HG3 MET 46 16.667% * 0.0322% (0.32 1.0 1.00 0.02 0.02) = 0.032%
Peak 1386 (2.00, 1.93, 30.54 ppm):
24 chemical-shift based assignments, quality = 0.877, support = 2.84, residual support = 84.5:
O T HB2 GLU- 19 - HB3 GLU- 19 4.167% * 91.4879% (0.92 10.0 10.00 2.97 91.29) = 91.488% kept
HB ILE 9 - HB3 GLU- 19 4.167% * 3.6242% (0.93 1.0 1.00 0.78 0.13) = 3.624% kept
QB MET 18 - HB3 GLU- 19 4.167% * 2.9138% (0.19 1.0 1.00 3.11 33.04) = 2.914% kept
T HG3 MET 46 - HB3 GLU- 19 4.167% * 0.7918% (0.79 1.0 10.00 0.02 0.12) = 0.792%
HB3 MET 26 - HB3 GLU- 19 4.167% * 0.5302% (0.85 1.0 1.00 0.12 0.02) = 0.530%
T HB2 GLU- 19 - QB GLU- 94 4.167% * 0.1154% (0.12 1.0 10.00 0.02 0.02) = 0.115%
T HG3 MET 46 - QB GLU- 94 4.167% * 0.0999% (0.10 1.0 10.00 0.02 0.02) = 0.100%
QG MET 102 - HB3 GLU- 19 4.167% * 0.0948% (0.95 1.0 1.00 0.02 0.02) = 0.095%
HB3 LYS+ 34 - HB3 GLU- 19 4.167% * 0.0850% (0.85 1.0 1.00 0.02 0.02) = 0.085%
HG3 GLU- 60 - HB3 GLU- 19 4.167% * 0.0613% (0.61 1.0 1.00 0.02 0.02) = 0.061%
HG2 PRO 17 - HB3 GLU- 19 4.167% * 0.0425% (0.43 1.0 1.00 0.02 0.02) = 0.043%
QB LYS+ 99 - HB3 GLU- 19 4.167% * 0.0293% (0.29 1.0 1.00 0.02 0.02) = 0.029%
HB ILE 79 - HB3 GLU- 19 4.167% * 0.0293% (0.29 1.0 1.00 0.02 0.02) = 0.029%
HB VAL 114 - HB3 GLU- 19 4.167% * 0.0236% (0.24 1.0 1.00 0.02 0.02) = 0.024%
QG MET 102 - QB GLU- 94 4.167% * 0.0120% (0.12 1.0 1.00 0.02 0.02) = 0.012%
HB ILE 9 - QB GLU- 94 4.167% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.012%
HB3 MET 26 - QB GLU- 94 4.167% * 0.0107% (0.11 1.0 1.00 0.02 0.02) = 0.011%
HB3 LYS+ 34 - QB GLU- 94 4.167% * 0.0107% (0.11 1.0 1.00 0.02 0.02) = 0.011%
HG3 GLU- 60 - QB GLU- 94 4.167% * 0.0077% (0.08 1.0 1.00 0.02 0.02) = 0.008%
HG2 PRO 17 - QB GLU- 94 4.167% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.005%
HB ILE 79 - QB GLU- 94 4.167% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004%
QB LYS+ 99 - QB GLU- 94 4.167% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004%
HB VAL 114 - QB GLU- 94 4.167% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003%
QB MET 18 - QB GLU- 94 4.167% * 0.0024% (0.02 1.0 1.00 0.02 0.02) = 0.002%
Peak 1387 (4.95, 1.93, 30.54 ppm):
6 chemical-shift based assignments, quality = 0.894, support = 4.88, residual support = 91.0:
O T HA GLU- 19 - HB3 GLU- 19 16.667% * 99.6568% (0.90 10.0 10.00 4.90 91.29) = 99.657% kept
T HA GLU- 19 - QB GLU- 94 16.667% * 0.1258% (0.11 1.0 10.00 0.02 0.02) = 0.126%
HA ILE 48 - HB3 GLU- 19 16.667% * 0.1051% (0.95 1.0 1.00 0.02 0.83) = 0.105%
HA ASP- 6 - HB3 GLU- 19 16.667% * 0.0880% (0.79 1.0 1.00 0.02 0.02) = 0.088%
HA ILE 48 - QB GLU- 94 16.667% * 0.0133% (0.12 1.0 1.00 0.02 0.02) = 0.013%
HA ASP- 6 - QB GLU- 94 16.667% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.011%
Peak 1388 (2.19, 2.27, 36.04 ppm):
12 chemical-shift based assignments, quality = 0.949, support = 2.87, residual support = 86.5:
O T HG3 GLU- 19 - HG2 GLU- 19 8.333% * 94.7966% (0.97 10.0 10.00 3.00 91.29) = 94.797% kept
HB2 MET 26 - HG2 GLU- 19 8.333% * 2.8428% (0.98 1.0 1.00 0.60 0.02) = 2.843% kept
T HG2 GLU- 3 - HG2 GLU- 19 8.333% * 0.9375% (0.96 1.0 10.00 0.02 0.02) = 0.937%
T QG GLU- 101 - HG2 GLU- 19 8.333% * 0.9047% (0.93 1.0 10.00 0.02 0.02) = 0.905%
QG GLU- 89 - HG2 GLU- 19 8.333% * 0.0954% (0.98 1.0 1.00 0.02 0.02) = 0.095%
HG LEU 68 - HG2 GLU- 19 8.333% * 0.0954% (0.98 1.0 1.00 0.02 0.02) = 0.095%
HB2 LEU 68 - HG2 GLU- 19 8.333% * 0.0948% (0.97 1.0 1.00 0.02 0.02) = 0.095%
QG GLU- 98 - HG2 GLU- 19 8.333% * 0.0858% (0.88 1.0 1.00 0.02 0.02) = 0.086%
HB2 GLU- 36 - HG2 GLU- 19 8.333% * 0.0503% (0.52 1.0 1.00 0.02 0.02) = 0.050%
HG3 GLU- 36 - HG2 GLU- 19 8.333% * 0.0503% (0.52 1.0 1.00 0.02 0.02) = 0.050%
HB ILE 48 - HG2 GLU- 19 8.333% * 0.0295% (0.30 1.0 1.00 0.02 0.83) = 0.030%
HG2 PRO 23 - HG2 GLU- 19 8.333% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.017%
Peak 1389 (2.27, 2.19, 36.04 ppm):
12 chemical-shift based assignments, quality = 0.952, support = 2.87, residual support = 86.6:
O T HG2 GLU- 19 - HG3 GLU- 19 8.333% * 94.8716% (0.97 10.0 10.00 3.00 91.29) = 94.872% kept
HB2 GLN 49 - HG3 GLU- 19 8.333% * 1.9583% (0.59 1.0 1.00 0.67 0.21) = 1.958% kept
HB3 TYR 22 - HG3 GLU- 19 8.333% * 1.3725% (0.78 1.0 1.00 0.36 1.66) = 1.372% kept
HB VAL 84 - HG3 GLU- 19 8.333% * 1.0915% (0.71 1.0 1.00 0.31 0.40) = 1.092% kept
T HG2 GLU- 19 - HG2 GLU- 3 8.333% * 0.3933% (0.40 1.0 10.00 0.02 0.02) = 0.393%
T HG2 GLU- 19 - QG GLU- 101 8.333% * 0.1877% (0.19 1.0 10.00 0.02 0.02) = 0.188%
HB3 TYR 22 - HG2 GLU- 3 8.333% * 0.0318% (0.33 1.0 1.00 0.02 0.02) = 0.032%
HB VAL 84 - HG2 GLU- 3 8.333% * 0.0288% (0.30 1.0 1.00 0.02 0.02) = 0.029%
HB2 GLN 49 - HG2 GLU- 3 8.333% * 0.0241% (0.25 1.0 1.00 0.02 0.13) = 0.024%
HB3 TYR 22 - QG GLU- 101 8.333% * 0.0152% (0.16 1.0 1.00 0.02 0.02) = 0.015%
HB VAL 84 - QG GLU- 101 8.333% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.014%
HB2 GLN 49 - QG GLU- 101 8.333% * 0.0115% (0.12 1.0 1.00 0.02 0.02) = 0.011%
Peak 1390 (4.95, 2.19, 36.04 ppm):
9 chemical-shift based assignments, quality = 0.97, support = 4.76, residual support = 90.3:
O T HA GLU- 19 - HG3 GLU- 19 11.111% * 98.9665% (0.98 10.0 10.00 4.81 91.29) = 98.967% kept
T HA GLU- 19 - HG2 GLU- 3 11.111% * 0.4103% (0.41 1.0 10.00 0.02 0.02) = 0.410%
T HA GLU- 19 - QG GLU- 101 11.111% * 0.1959% (0.19 1.0 10.00 0.02 0.02) = 0.196%
T HA ILE 48 - QG GLU- 101 11.111% * 0.1890% (0.19 1.0 10.00 0.02 0.02) = 0.189%
HA ILE 48 - HG3 GLU- 19 11.111% * 0.0955% (0.95 1.0 1.00 0.02 0.83) = 0.096%
HA ASP- 6 - HG3 GLU- 19 11.111% * 0.0640% (0.63 1.0 1.00 0.02 0.02) = 0.064%
HA ILE 48 - HG2 GLU- 3 11.111% * 0.0396% (0.39 1.0 1.00 0.02 1.33) = 0.040%
HA ASP- 6 - HG2 GLU- 3 11.111% * 0.0265% (0.26 1.0 1.00 0.02 0.02) = 0.027%
HA ASP- 6 - QG GLU- 101 11.111% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.013%
Peak 1391 (4.95, 2.27, 36.04 ppm):
3 chemical-shift based assignments, quality = 0.979, support = 5.15, residual support = 91.1:
O T HA GLU- 19 - HG2 GLU- 19 33.333% * 99.8391% (0.98 10.0 10.00 5.16 91.29) = 99.839% kept
HA ILE 48 - HG2 GLU- 19 33.333% * 0.0964% (0.95 1.0 1.00 0.02 0.83) = 0.096%
HA ASP- 6 - HG2 GLU- 19 33.333% * 0.0646% (0.63 1.0 1.00 0.02 0.02) = 0.065%
Peak 1392 (8.58, 2.19, 36.04 ppm):
9 chemical-shift based assignments, quality = 0.806, support = 6.61, residual support = 88.7:
HN GLU- 19 - HG3 GLU- 19 11.111% * 97.1586% (0.82 6.80 91.29) = 97.159% kept
HN LEU 57 - HG3 GLU- 19 11.111% * 1.2616% (0.27 0.27 0.44) = 1.262% kept
HN GLU- 94 - HG3 GLU- 19 11.111% * 1.2277% (0.55 0.13 0.02) = 1.228% kept
HN GLU- 19 - HG2 GLU- 3 11.111% * 0.1185% (0.34 0.02 0.02) = 0.119%
HN GLU- 94 - HG2 GLU- 3 11.111% * 0.0803% (0.23 0.02 0.02) = 0.080%
HN GLU- 19 - QG GLU- 101 11.111% * 0.0566% (0.16 0.02 0.02) = 0.057%
HN LEU 57 - HG2 GLU- 3 11.111% * 0.0395% (0.11 0.02 0.02) = 0.039%
HN GLU- 94 - QG GLU- 101 11.111% * 0.0384% (0.11 0.02 0.02) = 0.038%
HN LEU 57 - QG GLU- 101 11.111% * 0.0188% (0.05 0.02 0.02) = 0.019%
Peak 1393 (8.73, 2.19, 36.04 ppm):
6 chemical-shift based assignments, quality = 0.939, support = 5.86, residual support = 53.5:
HN LYS+ 20 - HG3 GLU- 19 16.667% * 82.3293% (0.96 6.78 64.49) = 82.329% kept
HN LYS+ 32 - HG3 GLU- 19 16.667% * 17.3903% (0.85 1.62 2.21) = 17.390% kept
HN LYS+ 20 - HG2 GLU- 3 16.667% * 0.1007% (0.40 0.02 0.19) = 0.101%
HN LYS+ 32 - HG2 GLU- 3 16.667% * 0.0891% (0.35 0.02 0.02) = 0.089%
HN LYS+ 20 - QG GLU- 101 16.667% * 0.0481% (0.19 0.02 0.02) = 0.048%
HN LYS+ 32 - QG GLU- 101 16.667% * 0.0425% (0.17 0.02 0.02) = 0.043%
Peak 1394 (8.59, 2.27, 36.04 ppm):
5 chemical-shift based assignments, quality = 0.949, support = 7.19, residual support = 88.0:
HN GLU- 19 - HG2 GLU- 19 20.000% * 96.3743% (0.97 7.45 91.29) = 96.374% kept
HN LEU 57 - HG2 GLU- 19 20.000% * 1.8195% (0.52 0.27 0.44) = 1.820% kept
HN LEU 61 - HG2 GLU- 19 20.000% * 1.2380% (0.24 0.38 0.02) = 1.238% kept
HN GLU- 94 - HG2 GLU- 19 20.000% * 0.5101% (0.30 0.13 0.02) = 0.510%
HN MET 1 - HG2 GLU- 19 20.000% * 0.0581% (0.22 0.02 0.02) = 0.058%
Peak 1395 (8.73, 2.27, 36.04 ppm):
2 chemical-shift based assignments, quality = 0.941, support = 5.86, residual support = 53.2:
HN LYS+ 20 - HG2 GLU- 19 50.000% * 81.8458% (0.96 6.78 64.49) = 81.846% kept
HN LYS+ 32 - HG2 GLU- 19 50.000% * 18.1542% (0.85 1.70 2.21) = 18.154% kept
Peak 1396 (8.73, 1.93, 30.54 ppm):
4 chemical-shift based assignments, quality = 0.908, support = 5.73, residual support = 52.8:
HN LYS+ 20 - HB3 GLU- 19 25.000% * 81.2253% (0.93 6.66 64.49) = 81.225% kept
HN LYS+ 32 - HB3 GLU- 19 25.000% * 18.6167% (0.82 1.73 2.21) = 18.617% kept
HN LYS+ 20 - QB GLU- 94 25.000% * 0.1308% (0.12 0.09 0.02) = 0.131%
HN LYS+ 32 - QB GLU- 94 25.000% * 0.0272% (0.10 0.02 0.02) = 0.027%
Peak 1397 (8.59, 1.93, 30.54 ppm):
10 chemical-shift based assignments, quality = 0.903, support = 6.59, residual support = 87.9:
O HN GLU- 19 - HB3 GLU- 19 10.000% * 95.9207% (0.94 10.0 6.73 91.29) = 95.921% kept
O HN GLU- 94 - QB GLU- 94 10.000% * 3.7692% (0.04 10.0 3.58 8.97) = 3.769% kept
HN GLU- 94 - HB3 GLU- 19 10.000% * 0.1892% (0.29 1.0 0.13 0.02) = 0.189%
HN LEU 57 - HB3 GLU- 19 10.000% * 0.0509% (0.50 1.0 0.02 0.44) = 0.051%
HN LEU 61 - HB3 GLU- 19 10.000% * 0.0241% (0.24 1.0 0.02 0.02) = 0.024%
HN MET 1 - HB3 GLU- 19 10.000% * 0.0215% (0.21 1.0 0.02 0.02) = 0.022%
HN GLU- 19 - QB GLU- 94 10.000% * 0.0121% (0.12 1.0 0.02 0.02) = 0.012%
HN LEU 57 - QB GLU- 94 10.000% * 0.0064% (0.06 1.0 0.02 0.02) = 0.006%
HN LEU 61 - QB GLU- 94 10.000% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003%
HN MET 1 - QB GLU- 94 10.000% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003%
Peak 1398 (8.60, 2.00, 30.54 ppm):
10 chemical-shift based assignments, quality = 0.823, support = 6.23, residual support = 83.0:
O HN GLU- 19 - HB2 GLU- 19 10.000% * 90.6948% (0.88 10.0 6.73 91.29) = 90.695% kept
HN VAL 82 - HG3 MET 46 10.000% * 2.0159% (0.12 1.0 3.19 10.44) = 2.016% kept
HN LEU 61 - HG3 MET 46 10.000% * 1.8476% (0.26 1.0 1.39 0.86) = 1.848% kept
HN VAL 82 - HB2 GLU- 19 10.000% * 1.6022% (0.24 1.0 1.31 0.84) = 1.602% kept
HN LEU 57 - HG3 MET 46 10.000% * 1.5685% (0.41 1.0 0.74 0.47) = 1.568% kept
HN LEU 57 - HB2 GLU- 19 10.000% * 1.4099% (0.79 1.0 0.34 0.44) = 1.410% kept
HN LEU 61 - HB2 GLU- 19 10.000% * 0.7420% (0.50 1.0 0.29 0.02) = 0.742%
HN MET 1 - HB2 GLU- 19 10.000% * 0.0478% (0.46 1.0 0.02 0.02) = 0.048%
HN GLU- 19 - HG3 MET 46 10.000% * 0.0467% (0.45 1.0 0.02 0.12) = 0.047%
HN MET 1 - HG3 MET 46 10.000% * 0.0246% (0.24 1.0 0.02 0.02) = 0.025%
Peak 1399 (8.74, 2.00, 30.54 ppm):
4 chemical-shift based assignments, quality = 0.896, support = 6.47, residual support = 51.7:
HN LYS+ 20 - HB2 GLU- 19 25.000% * 79.5212% (0.90 7.74 64.49) = 79.521% kept
HN LYS+ 32 - HB2 GLU- 19 25.000% * 18.2336% (0.95 1.68 2.21) = 18.234% kept
HN LYS+ 20 - HG3 MET 46 25.000% * 2.1332% (0.46 0.40 0.02) = 2.133% kept
HN LYS+ 32 - HG3 MET 46 25.000% * 0.1120% (0.49 0.02 1.27) = 0.112%
Peak 1400 (8.74, 4.94, 56.10 ppm):
2 chemical-shift based assignments, quality = 0.75, support = 8.66, residual support = 55.8:
O HN LYS+ 20 - HA GLU- 19 50.000% * 85.9826% (0.74 10.0 9.57 64.49) = 85.983% kept
HN LYS+ 32 - HA GLU- 19 50.000% * 14.0174% (0.79 1.0 3.08 2.21) = 14.017% kept
Peak 1401 (1.34, 1.12, 38.31 ppm):
11 chemical-shift based assignments, quality = 0.704, support = 7.2, residual support = 127.1:
O HB2 LYS+ 20 - HB3 LYS+ 20 9.091% * 66.3450% (0.85 10.0 7.47 127.99) = 66.345% kept
O HG2 LYS+ 20 - HB3 LYS+ 20 9.091% * 32.9459% (0.42 10.0 6.81 127.99) = 32.946% kept
HB3 LYS+ 58 - HB3 LYS+ 20 9.091% * 0.3316% (0.52 1.0 0.16 0.12) = 0.332%
HB3 LEU 28 - HB3 LYS+ 20 9.091% * 0.0663% (0.85 1.0 0.02 0.02) = 0.066%
QG LYS+ 120 - HB3 LYS+ 20 9.091% * 0.0607% (0.78 1.0 0.02 0.02) = 0.061%
HB3 LEU 35 - HB3 LYS+ 20 9.091% * 0.0607% (0.78 1.0 0.02 1.31) = 0.061%
QG LYS+ 109 - HB3 LYS+ 20 9.091% * 0.0491% (0.63 1.0 0.02 0.02) = 0.049%
HG3 ARG+ 47 - HB3 LYS+ 20 9.091% * 0.0491% (0.63 1.0 0.02 0.02) = 0.049%
HG3 LYS+ 58 - HB3 LYS+ 20 9.091% * 0.0383% (0.49 1.0 0.02 0.12) = 0.038%
HB3 LEU 7 - HB3 LYS+ 20 9.091% * 0.0329% (0.42 1.0 0.02 10.46) = 0.033%
QG2 THR 10 - HB3 LYS+ 20 9.091% * 0.0202% (0.26 1.0 0.02 1.14) = 0.020%
Peak 1402 (1.32, 1.11, 25.04 ppm):
12 chemical-shift based assignments, quality = 0.62, support = 6.39, residual support = 122.5:
O HG2 LYS+ 20 - HG3 LYS+ 20 8.333% * 66.4077% (0.75 10.0 6.85 127.99) = 66.408% kept
O HB2 LYS+ 20 - HG3 LYS+ 20 8.333% * 14.2366% (0.16 10.0 7.80 127.99) = 14.237% kept
HB3 LYS+ 21 - HG3 LYS+ 20 8.333% * 12.9397% (0.68 1.0 4.31 122.22) = 12.940% kept
QG LYS+ 21 - HG3 LYS+ 20 8.333% * 2.8250% (0.14 1.0 4.48 122.22) = 2.825% kept
QG2 THR 10 - HG3 LYS+ 20 8.333% * 2.5839% (0.29 1.0 2.03 1.14) = 2.584% kept
QG LYS+ 92 - HG3 LYS+ 20 8.333% * 0.4915% (0.33 1.0 0.33 0.02) = 0.491%
HB3 LYS+ 58 - HG3 LYS+ 20 8.333% * 0.3310% (0.38 1.0 0.20 0.12) = 0.331%
HG3 LYS+ 58 - HG3 LYS+ 20 8.333% * 0.0624% (0.70 1.0 0.02 0.12) = 0.062%
QG LYS+ 120 - HG3 LYS+ 20 8.333% * 0.0378% (0.43 1.0 0.02 0.02) = 0.038%
HB3 LEU 35 - HG3 LYS+ 20 8.333% * 0.0378% (0.43 1.0 0.02 1.31) = 0.038%
HG12 ILE 48 - HG3 LYS+ 20 8.333% * 0.0323% (0.36 1.0 0.02 2.37) = 0.032%
HB3 LEU 28 - HG3 LYS+ 20 8.333% * 0.0142% (0.16 1.0 0.02 0.02) = 0.014%
Peak 1403 (1.51, 1.11, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.527, support = 3.04, residual support = 75.8:
QD LYS+ 21 - HG3 LYS+ 20 11.111% * 43.9791% (0.53 4.38 122.22) = 43.979% kept
HB2 LYS+ 21 - HG3 LYS+ 20 11.111% * 16.1656% (0.18 4.68 122.22) = 16.166% kept
QD LYS+ 32 - HG3 LYS+ 20 11.111% * 15.6028% (0.70 1.16 8.63) = 15.603% kept
HG12 ILE 9 - HG3 LYS+ 20 11.111% * 13.7712% (0.78 0.92 6.69) = 13.771% kept
QD LYS+ 118 - HG3 LYS+ 20 11.111% * 4.5511% (0.28 0.86 0.11) = 4.551% kept
QG LYS+ 33 - HG3 LYS+ 20 11.111% * 2.9975% (0.59 0.27 0.69) = 2.998% kept
HB3 LYS+ 58 - HG3 LYS+ 20 11.111% * 2.6254% (0.69 0.20 0.12) = 2.625% kept
HB3 ARG+ 47 - HG3 LYS+ 20 11.111% * 0.2594% (0.68 0.02 0.02) = 0.259%
HG2 LYS+ 66 - HG3 LYS+ 20 11.111% * 0.0479% (0.13 0.02 0.02) = 0.048%
Peak 1404 (1.78, 1.11, 25.04 ppm):
7 chemical-shift based assignments, quality = 0.802, support = 6.64, residual support = 127.6:
O HD2 LYS+ 20 - HG3 LYS+ 20 14.286% * 99.6568% (0.81 10.0 6.66 127.99) = 99.657% kept
HB3 LYS+ 66 - HG3 LYS+ 20 14.286% * 0.1003% (0.81 1.0 0.02 0.02) = 0.100%
QB GLU- 3 - HG3 LYS+ 20 14.286% * 0.0928% (0.75 1.0 0.02 0.19) = 0.093%
HB2 LEU 61 - HG3 LYS+ 20 14.286% * 0.0902% (0.73 1.0 0.02 0.02) = 0.090%
QD1 LEU 71 - HG3 LYS+ 20 14.286% * 0.0224% (0.18 1.0 0.02 0.02) = 0.022%
QB LYS+ 109 - HG3 LYS+ 20 14.286% * 0.0199% (0.16 1.0 0.02 0.02) = 0.020%
QB ARG+ 78 - HG3 LYS+ 20 14.286% * 0.0176% (0.14 1.0 0.02 0.02) = 0.018%
Peak 1405 (2.02, 1.11, 25.04 ppm):
14 chemical-shift based assignments, quality = 0.59, support = 0.991, residual support = 9.77:
T QB MET 18 - HG3 LYS+ 20 7.143% * 43.7420% (0.75 10.00 0.60 3.63) = 43.742% kept
T HB ILE 9 - HG3 LYS+ 20 7.143% * 28.3016% (0.40 10.00 0.74 6.69) = 28.302% kept
T HB ILE 79 - HG3 LYS+ 20 7.143% * 15.1974% (0.81 10.00 0.20 0.02) = 15.197% kept
HB2 GLU- 19 - HG3 LYS+ 20 7.143% * 9.7225% (0.20 1.00 4.97 64.49) = 9.723% kept
HB3 LYS+ 34 - HG3 LYS+ 20 7.143% * 1.4863% (0.53 1.00 0.29 0.91) = 1.486% kept
HB3 MET 26 - HG3 LYS+ 20 7.143% * 0.6070% (0.14 1.00 0.44 0.02) = 0.607%
QB LYS+ 99 - HG3 LYS+ 20 7.143% * 0.1556% (0.81 1.00 0.02 0.02) = 0.156%
HB VAL 114 - HG3 LYS+ 20 7.143% * 0.1515% (0.78 1.00 0.02 0.02) = 0.152%
HG3 GLU- 60 - HG3 LYS+ 20 7.143% * 0.1408% (0.73 1.00 0.02 0.02) = 0.141%
HB VAL 97 - HG3 LYS+ 20 7.143% * 0.1257% (0.65 1.00 0.02 0.02) = 0.126%
HG3 MET 46 - HG3 LYS+ 20 7.143% * 0.1140% (0.59 1.00 0.02 0.02) = 0.114%
QG MET 96 - HG3 LYS+ 20 7.143% * 0.1140% (0.59 1.00 0.02 0.02) = 0.114%
HG3 GLN 49 - HG3 LYS+ 20 7.143% * 0.0826% (0.43 1.00 0.02 0.17) = 0.083%
QG MET 102 - HG3 LYS+ 20 7.143% * 0.0589% (0.30 1.00 0.02 0.02) = 0.059%
Peak 1406 (2.85, 1.11, 25.04 ppm):
2 chemical-shift based assignments, quality = 0.217, support = 1.95, residual support = 3.08:
HB2 ASP- 83 - HG3 LYS+ 20 50.000% * 73.4291% (0.25 2.10 3.48) = 73.429% kept
HB3 ASN 12 - HG3 LYS+ 20 50.000% * 26.5709% (0.13 1.52 1.98) = 26.571% kept
Peak 1407 (4.51, 1.11, 25.04 ppm):
12 chemical-shift based assignments, quality = 0.567, support = 2.6, residual support = 45.4:
T HA ASP- 93 - HG3 LYS+ 20 8.333% * 40.4312% (0.81 1.0 10.00 0.51 0.68) = 40.431% kept
O T HA LYS+ 20 - HG3 LYS+ 20 8.333% * 35.2622% (0.18 10.0 10.00 6.62 127.99) = 35.262% kept
T HB THR 11 - HG3 LYS+ 20 8.333% * 19.4872% (0.77 1.0 10.00 0.26 0.02) = 19.487% kept
HA MET 96 - HG3 LYS+ 20 8.333% * 1.9667% (0.81 1.0 1.00 0.25 0.02) = 1.967% kept
T HA THR 14 - HG3 LYS+ 20 8.333% * 1.4204% (0.73 1.0 10.00 0.02 0.02) = 1.420% kept
T HA THR 41 - HG3 LYS+ 20 8.333% * 0.8967% (0.46 1.0 10.00 0.02 0.02) = 0.897%
HA ALA 13 - HG3 LYS+ 20 8.333% * 0.2008% (0.23 1.0 1.00 0.09 0.02) = 0.201%
HA ASP- 90 - HG3 LYS+ 20 8.333% * 0.1150% (0.59 1.0 1.00 0.02 0.02) = 0.115%
HA THR 62 - HG3 LYS+ 20 8.333% * 0.0897% (0.46 1.0 1.00 0.02 0.12) = 0.090%
HA PRO 23 - HG3 LYS+ 20 8.333% * 0.0710% (0.36 1.0 1.00 0.02 0.12) = 0.071%
HA SER 45 - HG3 LYS+ 20 8.333% * 0.0313% (0.16 1.0 1.00 0.02 0.02) = 0.031%
HA PHE 91 - HG3 LYS+ 20 8.333% * 0.0277% (0.14 1.0 1.00 0.02 0.02) = 0.028%
Peak 1408 (1.11, 1.30, 25.04 ppm):
36 chemical-shift based assignments, quality = 0.352, support = 5.11, residual support = 108.0:
T HG3 LYS+ 20 - QG LYS+ 21 2.778% * 33.7456% (0.42 1.0 10.00 4.48 122.22) = 33.746% kept
O T HG3 LYS+ 20 - HG2 LYS+ 20 2.778% * 29.0746% (0.36 10.0 10.00 6.85 127.99) = 29.075% kept
O T HB3 LYS+ 20 - HG2 LYS+ 20 2.778% * 17.6739% (0.22 10.0 10.00 6.81 127.99) = 17.674% kept
T HG3 LYS+ 20 - QG LYS+ 92 2.778% * 6.7850% (0.51 1.0 10.00 0.33 0.02) = 6.785% kept
HB3 LYS+ 20 - QG LYS+ 21 2.778% * 5.6050% (0.26 1.0 1.00 5.46 122.22) = 5.605% kept
QG2 THR 10 - QG LYS+ 21 2.778% * 3.0995% (0.38 1.0 1.00 2.01 1.14) = 3.099% kept
HG3 LYS+ 32 - QG LYS+ 21 2.778% * 1.1635% (0.34 1.0 1.00 0.86 0.85) = 1.164% kept
HG3 LYS+ 32 - HG2 LYS+ 20 2.778% * 0.8736% (0.29 1.0 1.00 0.75 8.63) = 0.874%
HG3 LYS+ 32 - QG LYS+ 92 2.778% * 0.5596% (0.41 1.0 1.00 0.34 0.02) = 0.560%
HB3 LYS+ 20 - QG LYS+ 92 2.778% * 0.4604% (0.31 1.0 1.00 0.37 0.02) = 0.460%
HG3 ARG+ 78 - QG LYS+ 21 2.778% * 0.3482% (0.13 1.0 1.00 0.67 0.02) = 0.348%
T QG2 THR 10 - HG2 LYS+ 20 2.778% * 0.2652% (0.33 1.0 10.00 0.02 1.14) = 0.265%
QG2 THR 11 - QG LYS+ 92 2.778% * 0.0395% (0.49 1.0 1.00 0.02 0.02) = 0.039%
QG2 THR 10 - QG LYS+ 92 2.778% * 0.0372% (0.47 1.0 1.00 0.02 0.02) = 0.037%
QG2 THR 11 - QG LYS+ 21 2.778% * 0.0326% (0.41 1.0 1.00 0.02 0.02) = 0.033%
QG2 THR 11 - HG2 LYS+ 20 2.778% * 0.0281% (0.35 1.0 1.00 0.02 0.02) = 0.028%
QG2 THR 2 - QG LYS+ 92 2.778% * 0.0183% (0.23 1.0 1.00 0.02 0.02) = 0.018%
QG2 THR 14 - QG LYS+ 92 2.778% * 0.0168% (0.21 1.0 1.00 0.02 0.02) = 0.017%
QG2 THR 2 - QG LYS+ 21 2.778% * 0.0152% (0.19 1.0 1.00 0.02 0.02) = 0.015%
QG2 THR 14 - QG LYS+ 21 2.778% * 0.0139% (0.17 1.0 1.00 0.02 0.02) = 0.014%
QG2 THR 2 - HG2 LYS+ 20 2.778% * 0.0131% (0.16 1.0 1.00 0.02 0.02) = 0.013%
HB3 LEU 68 - QG LYS+ 92 2.778% * 0.0126% (0.16 1.0 1.00 0.02 0.02) = 0.013%
HG3 ARG+ 78 - QG LYS+ 92 2.778% * 0.0126% (0.16 1.0 1.00 0.02 0.02) = 0.013%
QG2 THR 14 - HG2 LYS+ 20 2.778% * 0.0120% (0.15 1.0 1.00 0.02 0.02) = 0.012%
HG3 LYS+ 20 - QG LYS+ 99 2.778% * 0.0114% (0.14 1.0 1.00 0.02 0.02) = 0.011%
QG2 THR 11 - QG LYS+ 99 2.778% * 0.0110% (0.14 1.0 1.00 0.02 0.02) = 0.011%
HB3 LEU 68 - QG LYS+ 21 2.778% * 0.0104% (0.13 1.0 1.00 0.02 0.18) = 0.010%
QG2 THR 10 - QG LYS+ 99 2.778% * 0.0104% (0.13 1.0 1.00 0.02 0.02) = 0.010%
HG3 LYS+ 32 - QG LYS+ 99 2.778% * 0.0091% (0.11 1.0 1.00 0.02 0.82) = 0.009%
HG3 ARG+ 78 - HG2 LYS+ 20 2.778% * 0.0090% (0.11 1.0 1.00 0.02 0.02) = 0.009%
HB3 LEU 68 - HG2 LYS+ 20 2.778% * 0.0090% (0.11 1.0 1.00 0.02 0.29) = 0.009%
HB3 LYS+ 20 - QG LYS+ 99 2.778% * 0.0069% (0.09 1.0 1.00 0.02 0.02) = 0.007%
QG2 THR 2 - QG LYS+ 99 2.778% * 0.0051% (0.06 1.0 1.00 0.02 0.02) = 0.005%
QG2 THR 14 - QG LYS+ 99 2.778% * 0.0047% (0.06 1.0 1.00 0.02 0.02) = 0.005%
HG3 ARG+ 78 - QG LYS+ 99 2.778% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004%
HB3 LEU 68 - QG LYS+ 99 2.778% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004%
Peak 1410 (1.12, 1.35, 38.31 ppm):
9 chemical-shift based assignments, quality = 0.747, support = 5.62, residual support = 83.2:
O T HB3 LYS+ 20 - HB2 LYS+ 20 11.111% * 38.0536% (0.85 10.0 10.00 7.47 127.99) = 38.054% kept
T QG2 THR 10 - HB2 LYS+ 20 11.111% * 34.4028% (0.77 1.0 10.00 2.03 1.14) = 34.403% kept
O T HG3 LYS+ 20 - HB2 LYS+ 20 11.111% * 26.6673% (0.60 10.0 10.00 7.80 127.99) = 26.667% kept
HG3 LYS+ 32 - HB2 LYS+ 20 11.111% * 0.7265% (0.30 1.0 1.00 1.10 8.63) = 0.727%
QG2 THR 2 - HB2 LYS+ 20 11.111% * 0.0348% (0.78 1.0 1.00 0.02 0.02) = 0.035%
QG2 THR 14 - HB2 LYS+ 20 11.111% * 0.0337% (0.75 1.0 1.00 0.02 0.02) = 0.034%
HB3 LEU 68 - HB2 LYS+ 20 11.111% * 0.0297% (0.66 1.0 1.00 0.02 0.29) = 0.030%
HG3 ARG+ 78 - HB2 LYS+ 20 11.111% * 0.0297% (0.66 1.0 1.00 0.02 0.02) = 0.030%
QG2 THR 11 - HB2 LYS+ 20 11.111% * 0.0220% (0.49 1.0 1.00 0.02 0.02) = 0.022%
Peak 1411 (4.51, 1.35, 38.31 ppm):
12 chemical-shift based assignments, quality = 0.536, support = 4.09, residual support = 75.7:
O T HA LYS+ 20 - HB2 LYS+ 20 8.333% * 58.9406% (0.36 10.0 10.00 6.60 127.99) = 58.941% kept
T HA ASP- 93 - HB2 LYS+ 20 8.333% * 34.6971% (0.82 1.0 10.00 0.51 0.68) = 34.697% kept
HA PRO 23 - HB2 LYS+ 20 8.333% * 3.0840% (0.60 1.0 1.00 0.63 0.12) = 3.084% kept
HA MET 96 - HB2 LYS+ 20 8.333% * 1.5580% (0.75 1.0 1.00 0.25 0.02) = 1.558% kept
HB THR 11 - HB2 LYS+ 20 8.333% * 1.2662% (0.87 1.0 1.00 0.18 0.02) = 1.266% kept
HA THR 41 - HB2 LYS+ 20 8.333% * 0.1148% (0.69 1.0 1.00 0.02 0.02) = 0.115%
HA THR 14 - HB2 LYS+ 20 8.333% * 0.0985% (0.60 1.0 1.00 0.02 0.02) = 0.098%
HA ASP- 90 - HB2 LYS+ 20 8.333% * 0.0698% (0.42 1.0 1.00 0.02 0.02) = 0.070%
HA SER 45 - HB2 LYS+ 20 8.333% * 0.0538% (0.33 1.0 1.00 0.02 0.02) = 0.054%
HA THR 62 - HB2 LYS+ 20 8.333% * 0.0489% (0.30 1.0 1.00 0.02 0.12) = 0.049%
HA PHE 91 - HB2 LYS+ 20 8.333% * 0.0489% (0.30 1.0 1.00 0.02 0.02) = 0.049%
HA ALA 13 - HB2 LYS+ 20 8.333% * 0.0194% (0.12 1.0 1.00 0.02 0.02) = 0.019%
Peak 1412 (4.51, 1.12, 38.31 ppm):
12 chemical-shift based assignments, quality = 0.543, support = 3.82, residual support = 69.9:
O T HA LYS+ 20 - HB3 LYS+ 20 8.333% * 54.4457% (0.36 10.0 10.00 6.49 127.99) = 54.446% kept
T HA ASP- 93 - HB3 LYS+ 20 8.333% * 33.7633% (0.82 1.0 10.00 0.54 0.68) = 33.763% kept
HA PRO 23 - HB3 LYS+ 20 8.333% * 6.8378% (0.60 1.0 1.00 1.50 0.12) = 6.838% kept
HA MET 96 - HB3 LYS+ 20 8.333% * 1.4392% (0.75 1.0 1.00 0.25 0.02) = 1.439% kept
T HB THR 11 - HB3 LYS+ 20 8.333% * 1.3214% (0.87 1.0 10.00 0.02 0.02) = 1.321% kept
T HA THR 41 - HB3 LYS+ 20 8.333% * 1.0605% (0.70 1.0 10.00 0.02 0.02) = 1.060% kept
T HA THR 14 - HB3 LYS+ 20 8.333% * 0.9097% (0.60 1.0 10.00 0.02 0.02) = 0.910%
HA ASP- 90 - HB3 LYS+ 20 8.333% * 0.0645% (0.42 1.0 1.00 0.02 0.02) = 0.064%
HA SER 45 - HB3 LYS+ 20 8.333% * 0.0497% (0.33 1.0 1.00 0.02 0.02) = 0.050%
HA THR 62 - HB3 LYS+ 20 8.333% * 0.0452% (0.30 1.0 1.00 0.02 0.12) = 0.045%
HA PHE 91 - HB3 LYS+ 20 8.333% * 0.0452% (0.30 1.0 1.00 0.02 0.02) = 0.045%
HA ALA 13 - HB3 LYS+ 20 8.333% * 0.0179% (0.12 1.0 1.00 0.02 0.02) = 0.018%
Peak 1413 (4.52, 1.30, 25.04 ppm):
48 chemical-shift based assignments, quality = 0.267, support = 3.9, residual support = 80.0:
O T HA LYS+ 20 - HG2 LYS+ 20 2.083% * 48.5366% (0.24 10.0 10.00 5.81 127.99) = 48.537% kept
T HA ASP- 93 - HG2 LYS+ 20 2.083% * 14.6696% (0.28 1.0 10.00 0.51 0.68) = 14.670% kept
HA LYS+ 20 - QG LYS+ 21 2.083% * 14.2837% (0.27 1.0 1.00 5.07 122.22) = 14.284% kept
HA ASP- 93 - QG LYS+ 92 2.083% * 7.0905% (0.39 1.0 1.00 1.76 2.67) = 7.090% kept
HA PHE 91 - QG LYS+ 92 2.083% * 5.6888% (0.29 1.0 1.00 1.91 2.86) = 5.689% kept
HA PRO 23 - QG LYS+ 21 2.083% * 3.2667% (0.38 1.0 1.00 0.84 0.11) = 3.267% kept
HA LYS+ 20 - QG LYS+ 92 2.083% * 1.9466% (0.33 1.0 1.00 0.57 0.02) = 1.947% kept
HA ASP- 93 - QG LYS+ 21 2.083% * 1.3556% (0.32 1.0 1.00 0.41 0.14) = 1.356% kept
HA PRO 23 - QG LYS+ 92 2.083% * 1.1084% (0.46 1.0 1.00 0.23 0.02) = 1.108% kept
HA MET 96 - HG2 LYS+ 20 2.083% * 0.6081% (0.24 1.0 1.00 0.25 0.02) = 0.608%
HA THR 41 - QG LYS+ 92 2.083% * 0.1017% (0.49 1.0 1.00 0.02 0.02) = 0.102%
HB THR 11 - QG LYS+ 92 2.083% * 0.0945% (0.46 1.0 1.00 0.02 0.02) = 0.094%
HA THR 41 - QG LYS+ 21 2.083% * 0.0840% (0.41 1.0 1.00 0.02 0.02) = 0.084%
HB THR 11 - QG LYS+ 21 2.083% * 0.0781% (0.38 1.0 1.00 0.02 0.02) = 0.078%
HA THR 41 - HG2 LYS+ 20 2.083% * 0.0724% (0.35 1.0 1.00 0.02 0.02) = 0.072%
HA MET 96 - QG LYS+ 92 2.083% * 0.0682% (0.33 1.0 1.00 0.02 0.02) = 0.068%
HB THR 11 - HG2 LYS+ 20 2.083% * 0.0673% (0.33 1.0 1.00 0.02 0.02) = 0.067%
HA PRO 23 - HG2 LYS+ 20 2.083% * 0.0673% (0.33 1.0 1.00 0.02 0.12) = 0.067%
HA SER 45 - QG LYS+ 92 2.083% * 0.0639% (0.31 1.0 1.00 0.02 0.02) = 0.064%
HA MET 96 - QG LYS+ 21 2.083% * 0.0563% (0.27 1.0 1.00 0.02 0.02) = 0.056%
HA SER 45 - QG LYS+ 21 2.083% * 0.0528% (0.26 1.0 1.00 0.02 0.02) = 0.053%
HA PHE 91 - QG LYS+ 21 2.083% * 0.0493% (0.24 1.0 1.00 0.02 0.02) = 0.049%
HA THR 14 - QG LYS+ 92 2.083% * 0.0472% (0.23 1.0 1.00 0.02 0.02) = 0.047%
HA SER 45 - HG2 LYS+ 20 2.083% * 0.0455% (0.22 1.0 1.00 0.02 0.02) = 0.046%
HA PHE 91 - HG2 LYS+ 20 2.083% * 0.0425% (0.21 1.0 1.00 0.02 0.02) = 0.042%
HA THR 14 - QG LYS+ 21 2.083% * 0.0390% (0.19 1.0 1.00 0.02 0.02) = 0.039%
HA THR 14 - HG2 LYS+ 20 2.083% * 0.0336% (0.16 1.0 1.00 0.02 0.02) = 0.034%
HA ASP- 90 - QG LYS+ 92 2.083% * 0.0293% (0.14 1.0 1.00 0.02 0.11) = 0.029%
HA THR 41 - QG LYS+ 99 2.083% * 0.0283% (0.14 1.0 1.00 0.02 0.02) = 0.028%
HB THR 11 - QG LYS+ 99 2.083% * 0.0263% (0.13 1.0 1.00 0.02 0.02) = 0.026%
HA PRO 23 - QG LYS+ 99 2.083% * 0.0263% (0.13 1.0 1.00 0.02 0.02) = 0.026%
HA ASP- 90 - QG LYS+ 21 2.083% * 0.0242% (0.12 1.0 1.00 0.02 0.02) = 0.024%
HA ASP- 93 - QG LYS+ 99 2.083% * 0.0224% (0.11 1.0 1.00 0.02 0.02) = 0.022%
HA ASP- 90 - HG2 LYS+ 20 2.083% * 0.0209% (0.10 1.0 1.00 0.02 0.02) = 0.021%
HA TYR 100 - QG LYS+ 92 2.083% * 0.0209% (0.10 1.0 1.00 0.02 0.02) = 0.021%
HA LYS+ 20 - QG LYS+ 99 2.083% * 0.0190% (0.09 1.0 1.00 0.02 0.02) = 0.019%
HA MET 96 - QG LYS+ 99 2.083% * 0.0190% (0.09 1.0 1.00 0.02 0.02) = 0.019%
HA THR 62 - QG LYS+ 92 2.083% * 0.0185% (0.09 1.0 1.00 0.02 0.02) = 0.018%
HA SER 45 - QG LYS+ 99 2.083% * 0.0178% (0.09 1.0 1.00 0.02 0.02) = 0.018%
HA TYR 100 - QG LYS+ 21 2.083% * 0.0172% (0.08 1.0 1.00 0.02 4.52) = 0.017%
HA PHE 91 - QG LYS+ 99 2.083% * 0.0166% (0.08 1.0 1.00 0.02 0.02) = 0.017%
HA THR 62 - QG LYS+ 21 2.083% * 0.0153% (0.07 1.0 1.00 0.02 0.02) = 0.015%
HA TYR 100 - HG2 LYS+ 20 2.083% * 0.0148% (0.07 1.0 1.00 0.02 1.46) = 0.015%
HA THR 62 - HG2 LYS+ 20 2.083% * 0.0131% (0.06 1.0 1.00 0.02 0.12) = 0.013%
HA THR 14 - QG LYS+ 99 2.083% * 0.0131% (0.06 1.0 1.00 0.02 0.02) = 0.013%
HA ASP- 90 - QG LYS+ 99 2.083% * 0.0081% (0.04 1.0 1.00 0.02 0.02) = 0.008%
HA TYR 100 - QG LYS+ 99 2.083% * 0.0058% (0.03 1.0 1.00 0.02 2.08) = 0.006%
HA THR 62 - QG LYS+ 99 2.083% * 0.0051% (0.02 1.0 1.00 0.02 0.02) = 0.005%
Peak 1414 (2.85, 1.30, 25.04 ppm):
8 chemical-shift based assignments, quality = 0.17, support = 1.82, residual support = 5.06:
HB2 ASP- 83 - QG LYS+ 21 12.500% * 43.8374% (0.22 2.01 7.34) = 43.837% kept
HB2 ASP- 83 - HG2 LYS+ 20 12.500% * 30.4176% (0.19 1.62 3.48) = 30.418% kept
HB3 TYR 100 - QG LYS+ 21 12.500% * 13.2396% (0.07 2.07 4.52) = 13.240% kept
HB3 TYR 100 - HG2 LYS+ 20 12.500% * 8.9913% (0.06 1.63 1.46) = 8.991% kept
HB3 TYR 100 - QG LYS+ 99 12.500% * 2.6834% (0.02 1.24 2.08) = 2.683% kept
HB2 ASP- 83 - QG LYS+ 92 12.500% * 0.5287% (0.27 0.02 0.02) = 0.529%
HB3 TYR 100 - QG LYS+ 92 12.500% * 0.1550% (0.08 0.02 0.02) = 0.155%
HB2 ASP- 83 - QG LYS+ 99 12.500% * 0.1471% (0.07 0.02 0.02) = 0.147%
Peak 1415 (1.51, 1.35, 38.31 ppm):
8 chemical-shift based assignments, quality = 0.732, support = 2.96, residual support = 75.4:
QD LYS+ 21 - HB2 LYS+ 20 12.500% * 59.8303% (0.75 4.29 122.22) = 59.830% kept
HG12 ILE 9 - HB2 LYS+ 20 12.500% * 17.4115% (0.69 1.35 6.69) = 17.411% kept
QD LYS+ 32 - HB2 LYS+ 20 12.500% * 13.2766% (0.86 0.83 8.63) = 13.277% kept
QD LYS+ 118 - HB2 LYS+ 20 12.500% * 6.1147% (0.49 0.67 0.11) = 6.115% kept
HB3 LYS+ 58 - HB2 LYS+ 20 12.500% * 2.3808% (0.71 0.18 0.12) = 2.381% kept
QG LYS+ 33 - HB2 LYS+ 20 12.500% * 0.6921% (0.42 0.09 0.69) = 0.692%
HB3 ARG+ 47 - HB2 LYS+ 20 12.500% * 0.1949% (0.53 0.02 0.02) = 0.195%
HG2 LYS+ 66 - HB2 LYS+ 20 12.500% * 0.0992% (0.27 0.02 0.02) = 0.099%
Peak 1416 (1.52, 1.12, 38.31 ppm):
10 chemical-shift based assignments, quality = 0.571, support = 5.38, residual support = 108.7:
O T HD3 LYS+ 20 - HB3 LYS+ 20 10.000% * 50.8095% (0.36 10.0 10.00 6.23 127.99) = 50.810% kept
QD LYS+ 21 - HB3 LYS+ 20 10.000% * 35.2882% (0.84 1.0 1.00 5.92 122.22) = 35.288% kept
QD LYS+ 118 - HB3 LYS+ 20 10.000% * 6.0467% (0.84 1.0 1.00 1.01 0.11) = 6.047% kept
QD LYS+ 32 - HB3 LYS+ 20 10.000% * 5.6803% (0.70 1.0 1.00 1.15 8.63) = 5.680% kept
HG12 ILE 9 - HB3 LYS+ 20 10.000% * 1.2012% (0.30 1.0 1.00 0.57 6.69) = 1.201% kept
HB3 LYS+ 58 - HB3 LYS+ 20 10.000% * 0.7663% (0.66 1.0 1.00 0.16 0.12) = 0.766%
HG2 LYS+ 66 - HB3 LYS+ 20 10.000% * 0.0945% (0.66 1.0 1.00 0.02 0.02) = 0.094%
HG LEU 61 - HB3 LYS+ 20 10.000% * 0.0508% (0.36 1.0 1.00 0.02 0.02) = 0.051%
HB3 LYS+ 69 - HB3 LYS+ 20 10.000% * 0.0381% (0.27 1.0 1.00 0.02 0.02) = 0.038%
HB3 ARG+ 47 - HB3 LYS+ 20 10.000% * 0.0245% (0.17 1.0 1.00 0.02 0.02) = 0.024%
Peak 1417 (0.86, 1.35, 38.31 ppm):
13 chemical-shift based assignments, quality = 0.669, support = 1.5, residual support = 3.34:
T QG2 THR 10 - HB2 LYS+ 20 7.692% * 59.5679% (0.66 10.00 2.03 1.14) = 59.568% kept
T QD1 LEU 7 - HB2 LYS+ 20 7.692% * 20.8264% (0.69 10.00 0.66 10.46) = 20.826% kept
T QD1 LEU 68 - HB2 LYS+ 20 7.692% * 10.2658% (0.80 10.00 0.28 0.29) = 10.266% kept
QD1 ILE 9 - HB2 LYS+ 20 7.692% * 5.2520% (0.60 1.00 1.95 6.69) = 5.252% kept
QG2 ILE 9 - HB2 LYS+ 20 7.692% * 1.5622% (0.49 1.00 0.70 6.69) = 1.562% kept
QD2 LEU 37 - HB2 LYS+ 20 7.692% * 1.2325% (0.84 1.00 0.33 0.02) = 1.233% kept
QD1 LEU 50 - HB2 LYS+ 20 7.692% * 0.9946% (0.84 1.00 0.26 0.02) = 0.995%
T HG LEU 71 - HB2 LYS+ 20 7.692% * 0.1372% (0.15 10.00 0.02 0.02) = 0.137%
QG1 VAL 84 - HB2 LYS+ 20 7.692% * 0.0475% (0.53 1.00 0.02 0.02) = 0.048%
QG2 VAL 39 - HB2 LYS+ 20 7.692% * 0.0412% (0.46 1.00 0.02 0.02) = 0.041%
QG1 VAL 114 - HB2 LYS+ 20 7.692% * 0.0267% (0.30 1.00 0.02 0.02) = 0.027%
QG2 VAL 84 - HB2 LYS+ 20 7.692% * 0.0242% (0.27 1.00 0.02 0.02) = 0.024%
QG2 ILE 79 - HB2 LYS+ 20 7.692% * 0.0218% (0.24 1.00 0.02 0.02) = 0.022%
Peak 1418 (1.33, 4.51, 54.16 ppm):
22 chemical-shift based assignments, quality = 0.294, support = 5.64, residual support = 118.2:
O HG2 LYS+ 20 - HA LYS+ 20 4.545% * 52.6711% (0.34 10.0 5.81 127.99) = 52.671% kept
O HB2 LYS+ 20 - HA LYS+ 20 4.545% * 34.6074% (0.23 10.0 6.60 127.99) = 34.607% kept
HB3 LYS+ 21 - HA LYS+ 20 4.545% * 5.2712% (0.14 1.0 4.92 122.22) = 5.271% kept
HG2 LYS+ 20 - HA ASP- 93 4.545% * 2.6611% (0.68 1.0 0.51 0.68) = 2.661% kept
HB2 LYS+ 20 - HA ASP- 93 4.545% * 1.7485% (0.45 1.0 0.51 0.68) = 1.748% kept
QG2 THR 10 - HA LYS+ 20 4.545% * 1.1777% (0.12 1.0 1.27 1.14) = 1.178% kept
HB3 LYS+ 21 - HA ASP- 93 4.545% * 0.9364% (0.28 1.0 0.44 0.14) = 0.936%
HB3 LYS+ 58 - HA LYS+ 20 4.545% * 0.1480% (0.20 1.0 0.10 0.12) = 0.148%
HG3 LYS+ 58 - HA ASP- 93 4.545% * 0.1087% (0.71 1.0 0.02 0.02) = 0.109%
HB3 LEU 35 - HA ASP- 93 4.545% * 0.1066% (0.70 1.0 0.02 0.02) = 0.107%
QG LYS+ 120 - HA ASP- 93 4.545% * 0.1066% (0.70 1.0 0.02 0.02) = 0.107%
HB3 LEU 28 - HA ASP- 93 4.545% * 0.0683% (0.45 1.0 0.02 0.02) = 0.068%
HB3 LYS+ 58 - HA ASP- 93 4.545% * 0.0598% (0.39 1.0 0.02 0.02) = 0.060%
HG3 LYS+ 58 - HA LYS+ 20 4.545% * 0.0551% (0.36 1.0 0.02 0.12) = 0.055%
QG LYS+ 120 - HA LYS+ 20 4.545% * 0.0540% (0.35 1.0 0.02 0.02) = 0.054%
HB3 LEU 35 - HA LYS+ 20 4.545% * 0.0540% (0.35 1.0 0.02 1.31) = 0.054%
QG2 THR 10 - HA ASP- 93 4.545% * 0.0366% (0.24 1.0 0.02 0.02) = 0.037%
HB3 LEU 28 - HA LYS+ 20 4.545% * 0.0346% (0.23 1.0 0.02 0.02) = 0.035%
QG LYS+ 109 - HA ASP- 93 4.545% * 0.0313% (0.20 1.0 0.02 0.02) = 0.031%
HG3 ARG+ 47 - HA ASP- 93 4.545% * 0.0313% (0.20 1.0 0.02 0.02) = 0.031%
HG3 ARG+ 47 - HA LYS+ 20 4.545% * 0.0159% (0.10 1.0 0.02 0.02) = 0.016%
QG LYS+ 109 - HA LYS+ 20 4.545% * 0.0159% (0.10 1.0 0.02 0.02) = 0.016%
Peak 1419 (1.12, 4.51, 54.16 ppm):
18 chemical-shift based assignments, quality = 0.414, support = 4.29, residual support = 80.3:
O T HB3 LYS+ 20 - HA LYS+ 20 5.556% * 36.7787% (0.36 10.0 10.00 6.49 127.99) = 36.779% kept
O T HG3 LYS+ 20 - HA LYS+ 20 5.556% * 25.7739% (0.26 10.0 10.00 6.62 127.99) = 25.774% kept
T HB3 LYS+ 20 - HA ASP- 93 5.556% * 19.5743% (0.72 1.0 10.00 0.54 0.68) = 19.574% kept
T HG3 LYS+ 20 - HA ASP- 93 5.556% * 13.0216% (0.50 1.0 10.00 0.51 0.68) = 13.022% kept
QG2 THR 10 - HA LYS+ 20 5.556% * 2.1101% (0.33 1.0 1.00 1.27 1.14) = 2.110% kept
T QG2 THR 2 - HA ASP- 93 5.556% * 0.6645% (0.66 1.0 10.00 0.02 0.02) = 0.665%
T QG2 THR 14 - HA ASP- 93 5.556% * 0.6427% (0.64 1.0 10.00 0.02 0.02) = 0.643%
QG2 THR 2 - HA LYS+ 20 5.556% * 0.4954% (0.33 1.0 1.00 0.29 0.02) = 0.495%
T QG2 THR 11 - HA ASP- 93 5.556% * 0.4195% (0.42 1.0 10.00 0.02 0.02) = 0.420%
T QG2 THR 11 - HA LYS+ 20 5.556% * 0.2124% (0.21 1.0 10.00 0.02 0.02) = 0.212%
QG2 THR 10 - HA ASP- 93 5.556% * 0.0657% (0.65 1.0 1.00 0.02 0.02) = 0.066%
HB3 LEU 68 - HA ASP- 93 5.556% * 0.0566% (0.56 1.0 1.00 0.02 0.02) = 0.057%
HG3 ARG+ 78 - HA ASP- 93 5.556% * 0.0566% (0.56 1.0 1.00 0.02 0.02) = 0.057%
QG2 THR 14 - HA LYS+ 20 5.556% * 0.0325% (0.32 1.0 1.00 0.02 0.02) = 0.033%
HG3 ARG+ 78 - HA LYS+ 20 5.556% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.029%
HB3 LEU 68 - HA LYS+ 20 5.556% * 0.0287% (0.28 1.0 1.00 0.02 0.29) = 0.029%
HG3 LYS+ 32 - HA ASP- 93 5.556% * 0.0253% (0.25 1.0 1.00 0.02 0.02) = 0.025%
HG3 LYS+ 32 - HA LYS+ 20 5.556% * 0.0128% (0.13 1.0 1.00 0.02 8.63) = 0.013%
Peak 1420 (1.76, 4.51, 54.16 ppm):
20 chemical-shift based assignments, quality = 0.164, support = 4.72, residual support = 94.6:
T HD2 LYS+ 20 - HA LYS+ 20 5.000% * 73.8169% (0.14 10.00 6.31 127.99) = 73.817% kept
T HD2 LYS+ 20 - HA ASP- 93 5.000% * 19.1230% (0.28 10.00 0.26 0.68) = 19.123% kept
HD2 LYS+ 34 - HA LYS+ 20 5.000% * 2.6508% (0.27 1.00 0.37 0.91) = 2.651% kept
QB GLU- 3 - HA LYS+ 20 5.000% * 1.0899% (0.06 1.00 0.72 0.19) = 1.090% kept
QD1 LEU 71 - HA ASP- 93 5.000% * 0.3807% (0.72 1.00 0.02 0.02) = 0.381%
QB LYS+ 109 - HA ASP- 93 5.000% * 0.3748% (0.71 1.00 0.02 0.02) = 0.375%
QB ARG+ 78 - HA ASP- 93 5.000% * 0.3674% (0.70 1.00 0.02 0.02) = 0.367%
HB3 LEU 71 - HA ASP- 93 5.000% * 0.2968% (0.56 1.00 0.02 0.02) = 0.297%
HD2 LYS+ 34 - HA ASP- 93 5.000% * 0.2820% (0.53 1.00 0.02 0.02) = 0.282%
HB2 LEU 61 - HA ASP- 93 5.000% * 0.2199% (0.42 1.00 0.02 0.02) = 0.220%
HB2 LEU 37 - HA ASP- 93 5.000% * 0.2043% (0.39 1.00 0.02 0.02) = 0.204%
QD1 LEU 71 - HA LYS+ 20 5.000% * 0.1928% (0.36 1.00 0.02 0.02) = 0.193%
QB LYS+ 109 - HA LYS+ 20 5.000% * 0.1898% (0.36 1.00 0.02 0.02) = 0.190%
QB ARG+ 78 - HA LYS+ 20 5.000% * 0.1861% (0.35 1.00 0.02 0.02) = 0.186%
HB3 LEU 71 - HA LYS+ 20 5.000% * 0.1503% (0.28 1.00 0.02 0.02) = 0.150%
HB3 LYS+ 66 - HA ASP- 93 5.000% * 0.1325% (0.25 1.00 0.02 0.02) = 0.132%
HB2 LEU 61 - HA LYS+ 20 5.000% * 0.1114% (0.21 1.00 0.02 0.02) = 0.111%
HB2 LEU 37 - HA LYS+ 20 5.000% * 0.1035% (0.20 1.00 0.02 0.02) = 0.103%
HB3 LYS+ 66 - HA LYS+ 20 5.000% * 0.0671% (0.13 1.00 0.02 0.02) = 0.067%
QB GLU- 3 - HA ASP- 93 5.000% * 0.0599% (0.11 1.00 0.02 0.02) = 0.060%
Peak 1421 (6.49, 1.35, 38.31 ppm):
1 chemical-shift based assignment, quality = 0.724, support = 5.02, residual support = 27.1:
T QE TYR 22 - HB2 LYS+ 20 100.000% *100.0000% (0.72 10.00 5.02 27.07) = 100.000% kept
Peak 1422 (7.55, 1.35, 38.31 ppm):
1 chemical-shift based assignment, quality = 0.837, support = 10.6, residual support = 122.2:
HN LYS+ 21 - HB2 LYS+ 20 100.000% *100.0000% (0.84 10.63 122.22) = 100.000% kept
Peak 1423 (8.73, 1.35, 38.31 ppm):
2 chemical-shift based assignments, quality = 0.827, support = 7.62, residual support = 117.6:
O HN LYS+ 20 - HB2 LYS+ 20 50.000% * 91.2945% (0.84 10.0 8.14 127.99) = 91.295% kept
HN LYS+ 32 - HB2 LYS+ 20 50.000% * 8.7055% (0.72 1.0 2.20 8.63) = 8.705% kept
Peak 1424 (6.49, 1.12, 38.31 ppm):
1 chemical-shift based assignment, quality = 0.726, support = 5.45, residual support = 27.1:
T QE TYR 22 - HB3 LYS+ 20 100.000% *100.0000% (0.73 10.00 5.45 27.07) = 100.000% kept
Peak 1425 (7.56, 1.12, 38.31 ppm):
1 chemical-shift based assignment, quality = 0.867, support = 11.1, residual support = 122.2:
HN LYS+ 21 - HB3 LYS+ 20 100.000% *100.0000% (0.87 11.15 122.22) = 100.000% kept
Peak 1426 (8.73, 1.12, 38.31 ppm):
2 chemical-shift based assignments, quality = 0.83, support = 7.82, residual support = 118.9:
O HN LYS+ 20 - HB3 LYS+ 20 50.000% * 92.4126% (0.84 10.0 8.30 127.99) = 92.413% kept
HN LYS+ 32 - HB3 LYS+ 20 50.000% * 7.5874% (0.73 1.0 1.90 8.63) = 7.587% kept
Peak 1427 (8.73, 1.30, 25.04 ppm):
8 chemical-shift based assignments, quality = 0.37, support = 5.76, residual support = 94.3:
HN LYS+ 20 - HG2 LYS+ 20 12.500% * 42.0344% (0.35 8.55 127.99) = 42.034% kept
HN LYS+ 20 - QG LYS+ 21 12.500% * 32.6617% (0.41 5.73 122.22) = 32.662% kept
HN LYS+ 32 - QG LYS+ 21 12.500% * 7.7463% (0.35 1.57 0.85) = 7.746% kept
HN LYS+ 32 - HG2 LYS+ 20 12.500% * 6.2749% (0.30 1.48 8.63) = 6.275% kept
HN LYS+ 32 - QG LYS+ 92 12.500% * 4.3162% (0.43 0.72 0.02) = 4.316% kept
HN LYS+ 20 - QG LYS+ 92 12.500% * 4.2986% (0.49 0.62 0.02) = 4.299% kept
HN LYS+ 20 - QG LYS+ 99 12.500% * 1.3526% (0.14 0.70 0.02) = 1.353% kept
HN LYS+ 32 - QG LYS+ 99 12.500% * 1.3154% (0.12 0.79 0.82) = 1.315% kept
Peak 1428 (7.56, 1.30, 25.04 ppm):
4 chemical-shift based assignments, quality = 0.394, support = 8.18, residual support = 103.0:
HN LYS+ 21 - QG LYS+ 21 25.000% * 49.6060% (0.42 8.38 96.35) = 49.606% kept
HN LYS+ 21 - HG2 LYS+ 20 25.000% * 45.1683% (0.36 8.85 122.22) = 45.168% kept
HN LYS+ 21 - QG LYS+ 92 25.000% * 3.6284% (0.51 0.51 0.26) = 3.628% kept
HN LYS+ 21 - QG LYS+ 99 25.000% * 1.5973% (0.14 0.80 0.02) = 1.597% kept
Peak 1429 (7.55, 1.11, 25.04 ppm):
1 chemical-shift based assignment, quality = 0.784, support = 9.21, residual support = 122.2:
HN LYS+ 21 - HG3 LYS+ 20 100.000% *100.0000% (0.78 9.21 122.22) = 100.000% kept
Peak 1430 (8.73, 1.11, 25.04 ppm):
2 chemical-shift based assignments, quality = 0.805, support = 7.48, residual support = 102.3:
HN LYS+ 20 - HG3 LYS+ 20 50.000% * 78.4925% (0.81 8.85 127.99) = 78.492% kept
HN LYS+ 32 - HG3 LYS+ 20 50.000% * 21.5075% (0.78 2.51 8.63) = 21.508% kept
Peak 1431 (4.50, 1.78, 28.93 ppm):
10 chemical-shift based assignments, quality = 0.519, support = 3.17, residual support = 60.1:
T HA LYS+ 20 - HD2 LYS+ 20 10.000% * 46.7352% (0.15 10.00 6.31 127.99) = 46.735% kept
T HA ASP- 93 - HD2 LYS+ 20 10.000% * 38.3469% (0.96 10.00 0.26 0.68) = 38.347% kept
HA THR 62 - HD2 LYS+ 20 10.000% * 9.3412% (0.68 1.00 0.90 0.12) = 9.341% kept
HA PRO 23 - HD2 LYS+ 20 10.000% * 4.2170% (0.34 1.00 0.82 0.12) = 4.217% kept
HA MET 96 - HD2 LYS+ 20 10.000% * 0.3022% (0.99 1.00 0.02 0.02) = 0.302%
HA THR 14 - HD2 LYS+ 20 10.000% * 0.2923% (0.96 1.00 0.02 0.02) = 0.292%
HB THR 11 - HD2 LYS+ 20 10.000% * 0.2627% (0.86 1.00 0.02 0.02) = 0.263%
HA ASP- 90 - HD2 LYS+ 20 10.000% * 0.2530% (0.83 1.00 0.02 0.02) = 0.253%
HA THR 41 - HD2 LYS+ 20 10.000% * 0.1358% (0.45 1.00 0.02 0.02) = 0.136%
HA ALA 13 - HD2 LYS+ 20 10.000% * 0.1137% (0.37 1.00 0.02 0.02) = 0.114%
Peak 1432 (4.51, 1.54, 28.93 ppm):
12 chemical-shift based assignments, quality = 0.449, support = 3.88, residual support = 81.9:
HA LYS+ 20 - HD3 LYS+ 20 8.333% * 63.9379% (0.31 5.87 127.99) = 63.938% kept
HA PRO 23 - HD3 LYS+ 20 8.333% * 12.0054% (0.56 0.60 0.12) = 12.005% kept
HA ASP- 93 - HD3 LYS+ 20 8.333% * 8.7211% (0.99 0.25 0.68) = 8.721% kept
HA MET 96 - HD3 LYS+ 20 8.333% * 8.3652% (0.94 0.25 0.02) = 8.365% kept
HA THR 62 - HD3 LYS+ 20 8.333% * 4.2807% (0.45 0.27 0.12) = 4.281% kept
HB THR 11 - HD3 LYS+ 20 8.333% * 0.6996% (0.99 0.02 0.02) = 0.700%
HA THR 14 - HD3 LYS+ 20 8.333% * 0.5652% (0.80 0.02 0.02) = 0.565%
HA THR 41 - HD3 LYS+ 20 8.333% * 0.4849% (0.68 0.02 0.02) = 0.485%
HA ASP- 90 - HD3 LYS+ 20 8.333% * 0.4281% (0.60 0.02 0.02) = 0.428%
HA SER 45 - HD3 LYS+ 20 8.333% * 0.1963% (0.28 0.02 0.02) = 0.196%
HA PHE 91 - HD3 LYS+ 20 8.333% * 0.1760% (0.25 0.02 0.02) = 0.176%
HA ALA 13 - HD3 LYS+ 20 8.333% * 0.1397% (0.20 0.02 0.02) = 0.140%
Peak 1433 (2.87, 1.54, 28.93 ppm):
3 chemical-shift based assignments, quality = 0.903, support = 1.13, residual support = 2.5:
HB2 ASP- 83 - HD3 LYS+ 20 33.333% * 52.0897% (0.98 1.10 3.48) = 52.090% kept
HB3 TYR 100 - HD3 LYS+ 20 33.333% * 47.3121% (0.83 1.18 1.46) = 47.312% kept
HE3 LYS+ 33 - HD3 LYS+ 20 33.333% * 0.5982% (0.13 0.09 0.69) = 0.598%
Peak 1434 (1.78, 1.54, 28.93 ppm):
9 chemical-shift based assignments, quality = 0.975, support = 4.42, residual support = 122.7:
O HD2 LYS+ 20 - HD3 LYS+ 20 11.111% * 95.8918% (0.98 10.0 1.00 4.61 127.99) = 95.892% kept
T HB2 LEU 61 - HD3 LYS+ 20 11.111% * 3.8104% (0.99 1.0 10.00 0.08 0.02) = 3.810% kept
HB3 LYS+ 66 - HD3 LYS+ 20 11.111% * 0.0944% (0.96 1.0 1.00 0.02 0.02) = 0.094%
QB GLU- 3 - HD3 LYS+ 20 11.111% * 0.0748% (0.76 1.0 1.00 0.02 0.19) = 0.075%
QD1 LEU 71 - HD3 LYS+ 20 11.111% * 0.0367% (0.37 1.0 1.00 0.02 0.02) = 0.037%
QB LYS+ 109 - HD3 LYS+ 20 11.111% * 0.0334% (0.34 1.0 1.00 0.02 0.02) = 0.033%
QB ARG+ 78 - HD3 LYS+ 20 11.111% * 0.0302% (0.31 1.0 1.00 0.02 0.02) = 0.030%
HB3 LEU 71 - HD3 LYS+ 20 11.111% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015%
HD2 LYS+ 34 - HD3 LYS+ 20 11.111% * 0.0132% (0.13 1.0 1.00 0.02 0.91) = 0.013%
Peak 1435 (1.30, 1.54, 28.93 ppm):
12 chemical-shift based assignments, quality = 0.58, support = 3.73, residual support = 109.4:
O HG2 LYS+ 20 - HD3 LYS+ 20 8.333% * 39.2103% (0.25 10.0 1.00 4.68 127.99) = 39.210% kept
QG LYS+ 21 - HD3 LYS+ 20 8.333% * 25.1710% (0.83 1.0 1.00 3.83 122.22) = 25.171% kept
HB3 LYS+ 21 - HD3 LYS+ 20 8.333% * 23.2019% (0.80 1.0 1.00 3.69 122.22) = 23.202% kept
QG LYS+ 92 - HD3 LYS+ 20 8.333% * 3.8671% (0.99 1.0 1.00 0.49 0.02) = 3.867% kept
HG12 ILE 48 - HD3 LYS+ 20 8.333% * 3.1775% (1.00 1.0 1.00 0.40 2.37) = 3.177% kept
QG2 THR 10 - HD3 LYS+ 20 8.333% * 2.9691% (0.40 1.0 1.00 0.94 1.14) = 2.969% kept
QG LYS+ 99 - HD3 LYS+ 20 8.333% * 1.6076% (0.34 1.0 1.00 0.60 0.02) = 1.608% kept
T HG3 LYS+ 58 - HD3 LYS+ 20 8.333% * 0.3112% (0.20 1.0 10.00 0.02 0.12) = 0.311%
HB3 LYS+ 58 - HD3 LYS+ 20 8.333% * 0.2789% (0.36 1.0 1.00 0.10 0.12) = 0.279%
HB3 LEU 31 - HD3 LYS+ 20 8.333% * 0.1080% (0.68 1.0 1.00 0.02 9.49) = 0.108%
HG13 ILE 79 - HD3 LYS+ 20 8.333% * 0.0536% (0.34 1.0 1.00 0.02 0.02) = 0.054%
QB ALA 116 - HD3 LYS+ 20 8.333% * 0.0437% (0.28 1.0 1.00 0.02 0.02) = 0.044%
Peak 1436 (1.13, 1.54, 28.93 ppm):
9 chemical-shift based assignments, quality = 0.651, support = 6.03, residual support = 122.4:
O T HB3 LYS+ 20 - HD3 LYS+ 20 11.111% * 75.9317% (0.76 10.0 10.00 6.23 127.99) = 75.932% kept
O HG3 LYS+ 20 - HD3 LYS+ 20 11.111% * 19.6627% (0.20 10.0 1.00 6.43 127.99) = 19.663% kept
QG2 THR 10 - HD3 LYS+ 20 11.111% * 3.9972% (0.85 1.0 1.00 0.94 1.14) = 3.997% kept
HB3 LEU 68 - HD3 LYS+ 20 11.111% * 0.0974% (0.98 1.0 1.00 0.02 0.29) = 0.097%
HG3 ARG+ 78 - HD3 LYS+ 20 11.111% * 0.0974% (0.98 1.0 1.00 0.02 0.02) = 0.097%
QG2 THR 14 - HD3 LYS+ 20 11.111% * 0.0917% (0.92 1.0 1.00 0.02 0.02) = 0.092%
QG2 THR 2 - HD3 LYS+ 20 11.111% * 0.0891% (0.89 1.0 1.00 0.02 0.02) = 0.089%
HG2 ARG+ 74 - HD3 LYS+ 20 11.111% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.017%
QG2 THR 111 - HD3 LYS+ 20 11.111% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015%
Peak 1437 (1.79, 1.12, 38.31 ppm):
5 chemical-shift based assignments, quality = 0.601, support = 6.46, residual support = 124.8:
O HD2 LYS+ 20 - HB3 LYS+ 20 20.000% * 97.5062% (0.60 10.0 6.61 127.99) = 97.506% kept
QB GLU- 3 - HB3 LYS+ 20 20.000% * 2.2863% (0.82 1.0 0.34 0.19) = 2.286% kept
HB3 LYS+ 66 - HB3 LYS+ 20 20.000% * 0.1031% (0.63 1.0 0.02 0.02) = 0.103%
HB2 LEU 61 - HB3 LYS+ 20 20.000% * 0.0691% (0.42 1.0 0.02 0.02) = 0.069%
HB3 MET 46 - HB3 LYS+ 20 20.000% * 0.0354% (0.22 1.0 0.02 0.02) = 0.035%
Peak 1438 (7.55, 1.78, 28.93 ppm):
1 chemical-shift based assignment, quality = 0.92, support = 8.95, residual support = 122.2:
HN LYS+ 21 - HD2 LYS+ 20 100.000% *100.0000% (0.92 8.95 122.22) = 100.000% kept
Peak 1439 (7.55, 1.54, 28.93 ppm):
1 chemical-shift based assignment, quality = 0.92, support = 8.04, residual support = 122.2:
HN LYS+ 21 - HD3 LYS+ 20 100.000% *100.0000% (0.92 8.04 122.22) = 100.000% kept
Peak 1440 (4.95, 5.38, 54.81 ppm):
3 chemical-shift based assignments, quality = 0.779, support = 4.46, residual support = 15.1:
HA ILE 48 - HA LYS+ 21 33.333% * 34.9998% (0.84 4.31 22.04) = 35.000% kept
HA GLU- 19 - HA LYS+ 21 33.333% * 33.9952% (0.81 4.34 11.31) = 33.995% kept
HA ASP- 6 - HA LYS+ 21 33.333% * 31.0049% (0.67 4.77 11.29) = 31.005% kept
Peak 1441 (1.48, 5.38, 54.81 ppm):
6 chemical-shift based assignments, quality = 0.796, support = 4.94, residual support = 92.1:
O T HB2 LYS+ 21 - HA LYS+ 21 16.667% * 95.5479% (0.81 10.0 10.00 5.15 96.35) = 95.548% kept
HG12 ILE 9 - HA LYS+ 21 16.667% * 1.7828% (0.41 1.0 1.00 0.74 0.96) = 1.783% kept
HB3 LYS+ 58 - HA LYS+ 21 16.667% * 1.6827% (0.79 1.0 1.00 0.36 0.02) = 1.683% kept
HB3 ARG+ 47 - HA LYS+ 21 16.667% * 0.8591% (0.58 1.0 1.00 0.25 0.12) = 0.859%
QG LYS+ 33 - HA LYS+ 21 16.667% * 0.0793% (0.67 1.0 1.00 0.02 0.02) = 0.079%
HG12 ILE 79 - HA LYS+ 21 16.667% * 0.0482% (0.41 1.0 1.00 0.02 0.02) = 0.048%
Peak 1442 (1.29, 5.38, 54.81 ppm):
10 chemical-shift based assignments, quality = 0.689, support = 3.77, residual support = 65.2:
O T QG LYS+ 21 - HA LYS+ 21 10.000% * 41.2394% (0.81 10.0 10.00 5.23 96.35) = 41.239% kept
O T HB3 LYS+ 21 - HA LYS+ 21 10.000% * 25.9183% (0.51 10.0 10.00 5.02 96.35) = 25.918% kept
T QG LYS+ 92 - HA LYS+ 21 10.000% * 19.0009% (0.81 1.0 10.00 0.92 0.26) = 19.001% kept
T QG LYS+ 99 - HA LYS+ 21 10.000% * 8.1036% (0.44 1.0 10.00 0.72 0.02) = 8.104% kept
QG2 THR 10 - HA LYS+ 21 10.000% * 2.1482% (0.35 1.0 1.00 2.43 1.14) = 2.148% kept
HG12 ILE 48 - HA LYS+ 21 10.000% * 1.7356% (0.80 1.0 1.00 0.86 22.04) = 1.736% kept
HB3 LEU 31 - HA LYS+ 21 10.000% * 1.5500% (0.73 1.0 1.00 0.84 2.21) = 1.550% kept
HB3 LYS+ 58 - HA LYS+ 21 10.000% * 0.2622% (0.28 1.0 1.00 0.36 0.02) = 0.262%
HG13 ILE 79 - HA LYS+ 21 10.000% * 0.0225% (0.44 1.0 1.00 0.02 0.02) = 0.022%
QB ALA 116 - HA LYS+ 21 10.000% * 0.0192% (0.38 1.0 1.00 0.02 0.02) = 0.019%
Peak 1443 (0.64, 5.38, 54.81 ppm):
5 chemical-shift based assignments, quality = 0.746, support = 3.74, residual support = 18.0:
T QG1 VAL 4 - HA LYS+ 21 20.000% * 80.9159% (0.82 10.00 3.80 19.46) = 80.916% kept
QD1 ILE 48 - HA LYS+ 21 20.000% * 9.9076% (0.41 1.00 4.93 22.04) = 9.908% kept
QB ALA 24 - HA LYS+ 21 20.000% * 4.0146% (0.64 1.00 1.27 0.65) = 4.015% kept
QD1 LEU 31 - HA LYS+ 21 20.000% * 3.2467% (0.29 1.00 2.31 2.21) = 3.247% kept
QG2 THR 10 - HA LYS+ 21 20.000% * 1.9152% (0.16 1.00 2.43 1.14) = 1.915% kept
Peak 1444 (1.31, 1.48, 34.75 ppm):
13 chemical-shift based assignments, quality = 0.621, support = 4.22, residual support = 90.1:
O HB3 LYS+ 21 - HB2 LYS+ 21 7.692% * 54.7440% (0.76 10.0 4.09 96.35) = 54.744% kept
O QG LYS+ 21 - HB2 LYS+ 21 7.692% * 31.6196% (0.44 10.0 5.29 96.35) = 31.620% kept
HG2 LYS+ 20 - HB2 LYS+ 21 7.692% * 4.9049% (0.38 1.0 3.61 122.22) = 4.905% kept
HG12 ILE 48 - HB2 LYS+ 21 7.692% * 3.7329% (0.69 1.0 1.49 22.04) = 3.733% kept
QG LYS+ 92 - HB2 LYS+ 21 7.692% * 2.6286% (0.67 1.0 1.09 0.26) = 2.629% kept
QG2 THR 10 - HB2 LYS+ 21 7.692% * 2.2673% (0.30 1.0 2.12 1.14) = 2.267% kept
HG3 LYS+ 58 - HB2 LYS+ 21 7.692% * 0.0230% (0.32 1.0 0.02 0.02) = 0.023%
HB3 LEU 31 - HB2 LYS+ 21 7.692% * 0.0230% (0.32 1.0 0.02 2.21) = 0.023%
HB3 LYS+ 58 - HB2 LYS+ 21 7.692% * 0.0223% (0.31 1.0 0.02 0.02) = 0.022%
QG LYS+ 120 - HB2 LYS+ 21 7.692% * 0.0086% (0.12 1.0 0.02 0.02) = 0.009%
HB3 LEU 35 - HB2 LYS+ 21 7.692% * 0.0086% (0.12 1.0 0.02 0.02) = 0.009%
QG LYS+ 99 - HB2 LYS+ 21 7.692% * 0.0086% (0.12 1.0 0.02 0.02) = 0.009%
HG13 ILE 79 - HB2 LYS+ 21 7.692% * 0.0086% (0.12 1.0 0.02 0.02) = 0.009%
Peak 1445 (0.64, 1.48, 34.75 ppm):
5 chemical-shift based assignments, quality = 0.682, support = 3.84, residual support = 18.2:
T QG1 VAL 4 - HB2 LYS+ 21 20.000% * 80.1905% (0.76 10.00 3.80 19.46) = 80.191% kept
QD1 ILE 48 - HB2 LYS+ 21 20.000% * 11.4239% (0.38 1.00 5.74 22.04) = 11.424% kept
QB ALA 24 - HB2 LYS+ 21 20.000% * 3.8506% (0.59 1.00 1.23 0.65) = 3.851% kept
QD1 LEU 31 - HB2 LYS+ 21 20.000% * 2.8784% (0.26 1.00 2.06 2.21) = 2.878% kept
QG2 THR 10 - HB2 LYS+ 21 20.000% * 1.6565% (0.15 1.00 2.12 1.14) = 1.657% kept
Peak 1446 (0.65, 1.31, 34.75 ppm):
4 chemical-shift based assignments, quality = 0.609, support = 4.92, residual support = 19.4:
T QD1 ILE 48 - HB3 LYS+ 21 25.000% * 66.9861% (0.73 10.00 5.07 22.04) = 66.986% kept
T QG1 VAL 4 - HB3 LYS+ 21 25.000% * 22.9003% (0.25 10.00 5.57 19.46) = 22.900% kept
QD1 LEU 31 - HB3 LYS+ 21 25.000% * 8.5542% (0.72 1.00 2.60 2.21) = 8.554% kept
QG2 THR 10 - HB3 LYS+ 21 25.000% * 1.5594% (0.16 1.00 2.07 1.14) = 1.559% kept
Peak 1447 (1.48, 1.31, 34.75 ppm):
6 chemical-shift based assignments, quality = 0.716, support = 3.99, residual support = 93.6:
O T HB2 LYS+ 21 - HB3 LYS+ 21 16.667% * 97.0907% (0.72 10.0 10.00 4.09 96.35) = 97.091% kept
HB3 LYS+ 58 - HB3 LYS+ 21 16.667% * 1.4164% (0.70 1.0 1.00 0.30 0.02) = 1.416% kept
HB3 ARG+ 47 - HB3 LYS+ 21 16.667% * 1.1601% (0.33 1.0 1.00 0.53 0.12) = 1.160% kept
QG LYS+ 33 - HB3 LYS+ 21 16.667% * 0.2344% (0.41 1.0 1.00 0.08 0.02) = 0.234%
HG12 ILE 79 - HB3 LYS+ 21 16.667% * 0.0711% (0.53 1.0 1.00 0.02 0.02) = 0.071%
HG12 ILE 9 - HB3 LYS+ 21 16.667% * 0.0272% (0.20 1.0 1.00 0.02 0.96) = 0.027%
Peak 1448 (2.85, 1.31, 34.75 ppm):
1 chemical-shift based assignment, quality = 0.249, support = 2.55, residual support = 7.34:
HB2 ASP- 83 - HB3 LYS+ 21 100.000% *100.0000% (0.25 2.55 7.34) = 100.000% kept
Peak 1449 (2.87, 1.48, 34.75 ppm):
3 chemical-shift based assignments, quality = 0.709, support = 2.13, residual support = 6.07:
HB2 ASP- 83 - HB2 LYS+ 21 33.333% * 55.6083% (0.74 2.25 7.34) = 55.608% kept
HB3 TYR 100 - HB2 LYS+ 21 33.333% * 44.0292% (0.67 1.98 4.52) = 44.029% kept
HE3 LYS+ 33 - HB2 LYS+ 21 33.333% * 0.3625% (0.12 0.09 0.02) = 0.362%
Peak 1450 (4.96, 1.48, 34.75 ppm):
3 chemical-shift based assignments, quality = 0.621, support = 4.6, residual support = 15.1:
HA ASP- 6 - HB2 LYS+ 21 33.333% * 42.9690% (0.76 4.53 11.29) = 42.969% kept
HA ILE 48 - HB2 LYS+ 21 33.333% * 35.2115% (0.56 5.06 22.04) = 35.211% kept
HA GLU- 19 - HB2 LYS+ 21 33.333% * 21.8195% (0.44 4.02 11.31) = 21.819% kept
Peak 1451 (5.39, 1.48, 34.75 ppm):
2 chemical-shift based assignments, quality = 0.746, support = 4.94, residual support = 90.3:
O T HA LYS+ 21 - HB2 LYS+ 21 50.000% * 93.5284% (0.76 10.0 10.00 5.15 96.35) = 93.528% kept
HA TYR 5 - HB2 LYS+ 21 50.000% * 6.4716% (0.59 1.0 1.00 1.77 3.09) = 6.472% kept
Peak 1452 (4.96, 1.31, 34.75 ppm):
3 chemical-shift based assignments, quality = 0.557, support = 4.61, residual support = 19.0:
T HA ILE 48 - HB3 LYS+ 21 33.333% * 71.8651% (0.53 10.00 4.97 22.04) = 71.865% kept
HA ASP- 6 - HB3 LYS+ 21 33.333% * 19.3290% (0.72 1.00 3.94 11.29) = 19.329% kept
HA GLU- 19 - HB3 LYS+ 21 33.333% * 8.8059% (0.41 1.00 3.14 11.31) = 8.806% kept
Peak 1453 (5.38, 1.31, 34.75 ppm):
2 chemical-shift based assignments, quality = 0.568, support = 4.91, residual support = 92.3:
O T HA LYS+ 21 - HB3 LYS+ 21 50.000% * 95.6827% (0.58 10.0 10.00 5.02 96.35) = 95.683% kept
HA TYR 5 - HB3 LYS+ 21 50.000% * 4.3173% (0.20 1.0 1.00 2.60 3.09) = 4.317% kept
Peak 1454 (1.29, 1.29, 25.04 ppm):
3 diagonal assignments:
* QG LYS+ 21 - QG LYS+ 21 (0.70) kept
QG LYS+ 92 - QG LYS+ 92 (0.43) kept
QG LYS+ 99 - QG LYS+ 99 (0.38) kept
Peak 1455 (5.39, 1.29, 25.04 ppm):
6 chemical-shift based assignments, quality = 0.606, support = 3.5, residual support = 57.3:
O T HA LYS+ 21 - QG LYS+ 21 16.667% * 59.2668% (0.68 10.0 10.00 5.23 96.35) = 59.267% kept
T HA LYS+ 21 - QG LYS+ 92 16.667% * 19.3825% (0.48 1.0 10.00 0.92 0.26) = 19.383% kept
T HA LYS+ 21 - QG LYS+ 99 16.667% * 17.1041% (0.55 1.0 10.00 0.72 0.02) = 17.104% kept
HA TYR 5 - QG LYS+ 21 16.667% * 3.8393% (0.37 1.0 1.00 2.41 3.09) = 3.839% kept
HA TYR 5 - QG LYS+ 92 16.667% * 0.3818% (0.26 1.0 1.00 0.34 0.02) = 0.382%
HA TYR 5 - QG LYS+ 99 16.667% * 0.0255% (0.29 1.0 1.00 0.02 0.02) = 0.025%
Peak 1456 (4.95, 1.29, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.664, support = 3.12, residual support = 18.8:
T HA ILE 48 - QG LYS+ 21 11.111% * 71.4870% (0.70 10.00 2.69 22.04) = 71.487% kept
HA ASP- 6 - QG LYS+ 21 11.111% * 14.4923% (0.56 1.00 5.06 11.29) = 14.492% kept
HA GLU- 19 - QG LYS+ 21 11.111% * 12.6271% (0.67 1.00 3.66 11.31) = 12.627% kept
T HA ILE 48 - QG LYS+ 99 11.111% * 0.5724% (0.56 10.00 0.02 0.02) = 0.572%
T HA ILE 48 - QG LYS+ 92 11.111% * 0.5074% (0.49 10.00 0.02 0.02) = 0.507%
HA ASP- 6 - QG LYS+ 92 11.111% * 0.1637% (0.40 1.00 0.08 0.02) = 0.164%
HA GLU- 19 - QG LYS+ 99 11.111% * 0.0552% (0.54 1.00 0.02 0.02) = 0.055%
HA GLU- 19 - QG LYS+ 92 11.111% * 0.0490% (0.48 1.00 0.02 0.02) = 0.049%
HA ASP- 6 - QG LYS+ 99 11.111% * 0.0458% (0.45 1.00 0.02 0.02) = 0.046%
Peak 1457 (2.87, 1.29, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.597, support = 1.85, residual support = 5.12:
HB2 ASP- 83 - QG LYS+ 21 11.111% * 41.1254% (0.67 2.01 7.34) = 41.125% kept
HB3 TYR 100 - QG LYS+ 21 11.111% * 38.0671% (0.60 2.07 4.52) = 38.067% kept
HB3 TYR 100 - QG LYS+ 99 11.111% * 18.3549% (0.48 1.24 2.08) = 18.355% kept
HE3 LYS+ 33 - QG LYS+ 21 11.111% * 1.4729% (0.11 0.45 0.02) = 1.473% kept
HB2 ASP- 83 - QG LYS+ 99 11.111% * 0.3282% (0.54 0.02 0.02) = 0.328%
HB2 ASP- 83 - QG LYS+ 92 11.111% * 0.2910% (0.48 0.02 0.02) = 0.291%
HB3 TYR 100 - QG LYS+ 92 11.111% * 0.2615% (0.43 0.02 0.02) = 0.262%
HE3 LYS+ 33 - QG LYS+ 99 11.111% * 0.0525% (0.09 0.02 1.26) = 0.052%
HE3 LYS+ 33 - QG LYS+ 92 11.111% * 0.0465% (0.08 0.02 0.02) = 0.047%
Peak 1458 (1.29, 1.52, 29.57 ppm):
30 chemical-shift based assignments, quality = 0.643, support = 3.76, residual support = 85.8:
O QG LYS+ 21 - QD LYS+ 21 3.333% * 53.3127% (0.76 10.0 3.80 96.35) = 53.313% kept
O HB3 LYS+ 21 - QD LYS+ 21 3.333% * 33.5062% (0.48 10.0 4.75 96.35) = 33.506% kept
HG12 ILE 48 - QD LYS+ 21 3.333% * 2.5807% (0.75 1.0 0.99 22.04) = 2.581% kept
QG LYS+ 21 - QD LYS+ 118 3.333% * 2.3845% (0.82 1.0 0.83 0.14) = 2.385% kept
QG2 THR 10 - QD LYS+ 21 3.333% * 1.9142% (0.33 1.0 1.67 1.14) = 1.914% kept
HB3 LEU 31 - QD LYS+ 21 3.333% * 1.7339% (0.69 1.0 0.72 2.21) = 1.734% kept
HB3 LEU 31 - QD LYS+ 32 3.333% * 1.5875% (0.19 1.0 2.35 97.34) = 1.588% kept
HB3 LYS+ 21 - QD LYS+ 118 3.333% * 1.4603% (0.52 1.0 0.81 0.14) = 1.460% kept
QG LYS+ 92 - QD LYS+ 21 3.333% * 1.0292% (0.76 1.0 0.39 0.26) = 1.029% kept
QG LYS+ 92 - QD LYS+ 118 3.333% * 0.0575% (0.82 1.0 0.02 0.02) = 0.057%
HG12 ILE 48 - QD LYS+ 118 3.333% * 0.0563% (0.81 1.0 0.02 0.02) = 0.056%
HB3 LEU 31 - QD LYS+ 118 3.333% * 0.0517% (0.74 1.0 0.02 0.02) = 0.052%
HG13 ILE 79 - QD LYS+ 118 3.333% * 0.0313% (0.45 1.0 0.02 0.02) = 0.031%
QG LYS+ 99 - QD LYS+ 118 3.333% * 0.0313% (0.45 1.0 0.02 0.02) = 0.031%
QG LYS+ 99 - QD LYS+ 21 3.333% * 0.0291% (0.42 1.0 0.02 0.02) = 0.029%
HG13 ILE 79 - QD LYS+ 21 3.333% * 0.0291% (0.42 1.0 0.02 0.02) = 0.029%
QB ALA 116 - QD LYS+ 118 3.333% * 0.0267% (0.38 1.0 0.02 0.02) = 0.027%
QB ALA 116 - QD LYS+ 21 3.333% * 0.0248% (0.35 1.0 0.02 0.02) = 0.025%
QG2 THR 10 - QD LYS+ 118 3.333% * 0.0247% (0.35 1.0 0.02 0.02) = 0.025%
HB3 LYS+ 58 - QD LYS+ 118 3.333% * 0.0202% (0.29 1.0 0.02 0.02) = 0.020%
HB3 LYS+ 58 - QD LYS+ 21 3.333% * 0.0187% (0.27 1.0 0.02 0.02) = 0.019%
QG LYS+ 21 - QD LYS+ 32 3.333% * 0.0150% (0.22 1.0 0.02 0.85) = 0.015%
QG LYS+ 92 - QD LYS+ 32 3.333% * 0.0150% (0.22 1.0 0.02 0.02) = 0.015%
HG12 ILE 48 - QD LYS+ 32 3.333% * 0.0147% (0.21 1.0 0.02 8.70) = 0.015%
HB3 LYS+ 21 - QD LYS+ 32 3.333% * 0.0095% (0.14 1.0 0.02 0.85) = 0.009%
HG13 ILE 79 - QD LYS+ 32 3.333% * 0.0082% (0.12 1.0 0.02 0.12) = 0.008%
QG LYS+ 99 - QD LYS+ 32 3.333% * 0.0082% (0.12 1.0 0.02 0.82) = 0.008%
QB ALA 116 - QD LYS+ 32 3.333% * 0.0070% (0.10 1.0 0.02 0.02) = 0.007%
QG2 THR 10 - QD LYS+ 32 3.333% * 0.0065% (0.09 1.0 0.02 5.10) = 0.006%
HB3 LYS+ 58 - QD LYS+ 32 3.333% * 0.0053% (0.08 1.0 0.02 0.02) = 0.005%
Peak 1459 (0.65, 1.52, 29.57 ppm):
12 chemical-shift based assignments, quality = 0.428, support = 3.97, residual support = 20.5:
T QG1 VAL 4 - QD LYS+ 21 8.333% * 45.9820% (0.27 10.00 5.47 19.46) = 45.982% kept
QD1 ILE 48 - QD LYS+ 21 8.333% * 24.9842% (0.79 1.00 3.72 22.04) = 24.984% kept
QD1 LEU 31 - QD LYS+ 21 8.333% * 9.6796% (0.78 1.00 1.47 2.21) = 9.680% kept
QD1 LEU 31 - QD LYS+ 32 8.333% * 5.5236% (0.22 1.00 2.96 97.34) = 5.524% kept
T QG1 VAL 4 - QD LYS+ 32 8.333% * 5.4362% (0.08 10.00 0.84 0.57) = 5.436% kept
QD1 ILE 48 - QD LYS+ 32 8.333% * 5.0380% (0.22 1.00 2.65 8.70) = 5.038% kept
QG2 THR 10 - QD LYS+ 21 8.333% * 2.5319% (0.18 1.00 1.67 1.14) = 2.532% kept
T QG1 VAL 4 - QD LYS+ 118 8.333% * 0.4958% (0.29 10.00 0.02 0.02) = 0.496%
QD1 ILE 48 - QD LYS+ 118 8.333% * 0.1450% (0.85 1.00 0.02 0.02) = 0.145%
QD1 LEU 31 - QD LYS+ 118 8.333% * 0.1425% (0.84 1.00 0.02 0.02) = 0.142%
QG2 THR 10 - QD LYS+ 118 8.333% * 0.0327% (0.19 1.00 0.02 0.02) = 0.033%
QG2 THR 10 - QD LYS+ 32 8.333% * 0.0086% (0.05 1.00 0.02 5.10) = 0.009%
Peak 1460 (2.88, 1.52, 29.57 ppm):
12 chemical-shift based assignments, quality = 0.672, support = 1.8, residual support = 6.82:
HB3 TYR 100 - QD LYS+ 21 8.333% * 51.0647% (0.78 1.85 4.52) = 51.065% kept
HB2 ASP- 83 - QD LYS+ 21 8.333% * 41.9521% (0.63 1.88 7.34) = 41.952% kept
HE3 LYS+ 33 - QD LYS+ 32 8.333% * 3.8188% (0.07 1.57 37.42) = 3.819% kept
HE3 LYS+ 33 - QD LYS+ 21 8.333% * 1.2565% (0.24 0.15 0.02) = 1.257% kept
HB3 TYR 100 - QD LYS+ 118 8.333% * 0.5950% (0.85 0.02 0.02) = 0.595%
HB2 ASP- 83 - QD LYS+ 118 8.333% * 0.4807% (0.68 0.02 0.02) = 0.481%
HE3 LYS+ 33 - QD LYS+ 118 8.333% * 0.1853% (0.26 0.02 0.02) = 0.185%
HB2 ASP- 54 - QD LYS+ 118 8.333% * 0.1669% (0.24 0.02 0.02) = 0.167%
HB3 TYR 100 - QD LYS+ 32 8.333% * 0.1557% (0.22 0.02 0.02) = 0.156%
HB2 ASP- 54 - QD LYS+ 21 8.333% * 0.1548% (0.22 0.02 0.02) = 0.155%
HB2 ASP- 83 - QD LYS+ 32 8.333% * 0.1258% (0.18 0.02 0.02) = 0.126%
HB2 ASP- 54 - QD LYS+ 32 8.333% * 0.0437% (0.06 0.02 0.02) = 0.044%
Peak 1461 (4.96, 1.52, 29.57 ppm):
9 chemical-shift based assignments, quality = 0.627, support = 3.63, residual support = 13.3:
HA ASP- 6 - QD LYS+ 21 11.111% * 42.8962% (0.78 4.22 11.29) = 42.896% kept
HA ILE 48 - QD LYS+ 21 11.111% * 27.2912% (0.57 3.66 22.04) = 27.291% kept
HA GLU- 19 - QD LYS+ 21 11.111% * 21.1952% (0.45 3.65 11.31) = 21.195% kept
HA ASP- 6 - QD LYS+ 118 11.111% * 2.8072% (0.85 0.26 0.02) = 2.807% kept
HA GLU- 19 - QD LYS+ 118 11.111% * 2.6008% (0.48 0.41 0.02) = 2.601% kept
HA GLU- 19 - QD LYS+ 32 11.111% * 2.2101% (0.13 1.35 2.21) = 2.210% kept
HA ASP- 6 - QD LYS+ 32 11.111% * 0.7965% (0.22 0.28 0.02) = 0.796%
HA ILE 48 - QD LYS+ 118 11.111% * 0.1608% (0.62 0.02 0.02) = 0.161%
HA ILE 48 - QD LYS+ 32 11.111% * 0.0421% (0.16 0.02 8.70) = 0.042%
Peak 1462 (5.39, 1.52, 29.57 ppm):
6 chemical-shift based assignments, quality = 0.713, support = 3.82, residual support = 62.4:
HA LYS+ 21 - QD LYS+ 21 16.667% * 64.1629% (0.78 5.25 96.35) = 64.163% kept
HA TYR 5 - QD LYS+ 21 16.667% * 17.4234% (0.60 1.83 3.09) = 17.423% kept
HA LYS+ 21 - QD LYS+ 118 16.667% * 9.1693% (0.84 0.70 0.14) = 9.169% kept
HA TYR 5 - QD LYS+ 118 16.667% * 3.4538% (0.65 0.34 0.02) = 3.454% kept
HA TYR 5 - QD LYS+ 32 16.667% * 3.1031% (0.17 1.15 1.63) = 3.103% kept
HA LYS+ 21 - QD LYS+ 32 16.667% * 2.6875% (0.22 0.78 0.85) = 2.688% kept
Peak 1463 (7.55, 1.52, 29.57 ppm):
3 chemical-shift based assignments, quality = 0.743, support = 7.42, residual support = 81.6:
HN LYS+ 21 - QD LYS+ 21 33.333% * 84.6409% (0.76 8.54 96.35) = 84.641% kept
HN LYS+ 21 - QD LYS+ 118 33.333% * 10.4685% (0.82 0.98 0.14) = 10.468% kept
HN LYS+ 21 - QD LYS+ 32 33.333% * 4.8906% (0.22 1.75 0.85) = 4.891% kept
Peak 1464 (7.55, 1.29, 25.04 ppm):
3 chemical-shift based assignments, quality = 0.519, support = 7.56, residual support = 86.1:
HN LYS+ 21 - QG LYS+ 21 33.333% * 89.3247% (0.53 8.38 96.35) = 89.325% kept
HN LYS+ 21 - QG LYS+ 99 33.333% * 6.8424% (0.43 0.80 0.02) = 6.842% kept
HN LYS+ 21 - QG LYS+ 92 33.333% * 3.8329% (0.38 0.51 0.26) = 3.833% kept
Peak 1465 (8.54, 1.29, 25.04 ppm):
6 chemical-shift based assignments, quality = 0.659, support = 5.67, residual support = 59.0:
HN TYR 22 - QG LYS+ 21 16.667% * 85.1184% (0.70 6.51 69.36) = 85.118% kept
HN TYR 22 - QG LYS+ 92 16.667% * 9.1748% (0.49 0.99 0.13) = 9.175% kept
HN TYR 22 - QG LYS+ 99 16.667% * 3.6553% (0.56 0.35 0.02) = 3.655% kept
HN GLU- 94 - QG LYS+ 92 16.667% * 1.9787% (0.08 1.38 0.02) = 1.979% kept
HN GLU- 94 - QG LYS+ 21 16.667% * 0.0405% (0.11 0.02 0.02) = 0.040%
HN GLU- 94 - QG LYS+ 99 16.667% * 0.0324% (0.09 0.02 0.02) = 0.032%
Peak 1466 (7.55, 1.31, 34.75 ppm):
1 chemical-shift based assignment, quality = 0.704, support = 8.0, residual support = 96.4:
O HN LYS+ 21 - HB3 LYS+ 21 100.000% *100.0000% (0.70 10.0 8.00 96.35) = 100.000% kept
Peak 1467 (7.56, 1.48, 34.75 ppm):
1 chemical-shift based assignment, quality = 0.765, support = 8.13, residual support = 96.4:
O HN LYS+ 21 - HB2 LYS+ 21 100.000% *100.0000% (0.76 10.0 8.13 96.35) = 100.000% kept
Peak 1468 (7.55, 5.38, 54.81 ppm):
1 chemical-shift based assignment, quality = 0.643, support = 8.55, residual support = 96.4:
O HN LYS+ 21 - HA LYS+ 21 100.000% *100.0000% (0.64 10.0 8.55 96.35) = 100.000% kept
Peak 1469 (8.54, 5.38, 54.81 ppm):
2 chemical-shift based assignments, quality = 0.839, support = 6.53, residual support = 69.3:
O HN TYR 22 - HA LYS+ 21 50.000% * 99.9845% (0.84 10.0 6.53 69.36) = 99.985% kept
HN GLU- 94 - HA LYS+ 21 50.000% * 0.0155% (0.13 1.0 0.02 0.02) = 0.015%
Peak 1470 (8.54, 1.48, 34.75 ppm):
2 chemical-shift based assignments, quality = 0.691, support = 6.25, residual support = 69.3:
HN TYR 22 - HB2 LYS+ 21 50.000% * 99.8902% (0.69 6.26 69.36) = 99.890% kept
HN GLU- 94 - HB2 LYS+ 21 50.000% * 0.1098% (0.24 0.02 0.02) = 0.110%
Peak 1471 (8.54, 1.31, 34.75 ppm):
2 chemical-shift based assignments, quality = 0.728, support = 6.37, residual support = 69.3:
HN TYR 22 - HB3 LYS+ 21 50.000% * 99.9515% (0.73 6.37 69.36) = 99.951% kept
HN GLU- 94 - HB3 LYS+ 21 50.000% * 0.0485% (0.11 0.02 0.02) = 0.049%
Peak 1472 (8.04, 1.29, 25.04 ppm):
18 chemical-shift based assignments, quality = 0.411, support = 0.782, residual support = 1.36:
HN LYS+ 92 - QG LYS+ 92 5.556% * 31.4503% (0.49 0.69 1.47) = 31.450% kept
HN PHE 91 - QG LYS+ 92 5.556% * 29.9718% (0.24 1.36 2.86) = 29.972% kept
HN ASP- 44 - QG LYS+ 21 5.556% * 28.9613% (0.58 0.54 0.11) = 28.961% kept
HN LYS+ 92 - QG LYS+ 21 5.556% * 1.2783% (0.70 0.02 0.26) = 1.278% kept
HN LYS+ 92 - QG LYS+ 99 5.556% * 1.0235% (0.56 0.02 0.02) = 1.024% kept
HN VAL 114 - QG LYS+ 21 5.556% * 0.9283% (0.51 0.02 0.02) = 0.928%
HN ASP- 44 - QG LYS+ 99 5.556% * 0.8549% (0.47 0.02 0.02) = 0.855%
HN ASP- 44 - QG LYS+ 92 5.556% * 0.7579% (0.41 0.02 0.02) = 0.758%
HN VAL 114 - QG LYS+ 99 5.556% * 0.7432% (0.41 0.02 0.02) = 0.743%
HN LEU 35 - QG LYS+ 21 5.556% * 0.7237% (0.39 0.02 0.02) = 0.724%
HN VAL 114 - QG LYS+ 92 5.556% * 0.6589% (0.36 0.02 0.02) = 0.659%
HN PHE 91 - QG LYS+ 21 5.556% * 0.6222% (0.34 0.02 0.02) = 0.622%
HN LEU 35 - QG LYS+ 99 5.556% * 0.5795% (0.32 0.02 0.02) = 0.579%
HN LEU 35 - QG LYS+ 92 5.556% * 0.5137% (0.28 0.02 0.02) = 0.514%
HN PHE 91 - QG LYS+ 99 5.556% * 0.4982% (0.27 0.02 0.02) = 0.498%
HN ASP- 30 - QG LYS+ 21 5.556% * 0.1730% (0.09 0.02 0.02) = 0.173%
HN ASP- 30 - QG LYS+ 99 5.556% * 0.1385% (0.08 0.02 0.02) = 0.139%
HN ASP- 30 - QG LYS+ 92 5.556% * 0.1228% (0.07 0.02 0.02) = 0.123%
Peak 1473 (8.90, 1.29, 25.04 ppm):
6 chemical-shift based assignments, quality = 0.478, support = 4.22, residual support = 10.9:
HN LEU 7 - QG LYS+ 21 16.667% * 63.4957% (0.37 5.70 16.55) = 63.496% kept
HN VAL 43 - QG LYS+ 21 16.667% * 35.5342% (0.69 1.69 0.98) = 35.534% kept
HN VAL 43 - QG LYS+ 99 16.667% * 0.3359% (0.55 0.02 0.02) = 0.336%
HN VAL 43 - QG LYS+ 92 16.667% * 0.2978% (0.49 0.02 0.10) = 0.298%
HN LEU 7 - QG LYS+ 99 16.667% * 0.1783% (0.29 0.02 0.02) = 0.178%
HN LEU 7 - QG LYS+ 92 16.667% * 0.1581% (0.26 0.02 0.02) = 0.158%
Peak 1474 (6.92, 2.26, 41.54 ppm):
4 chemical-shift based assignments, quality = 0.54, support = 5.56, residual support = 143.4:
O QD TYR 22 - HB3 TYR 22 25.000% * 90.0447% (0.55 10.0 6.03 159.07) = 90.045% kept
QD TYR 77 - HB3 TYR 22 25.000% * 6.2441% (0.47 1.0 1.63 1.94) = 6.244% kept
HD22 ASN 88 - HB3 TYR 22 25.000% * 3.6936% (0.53 1.0 0.85 1.03) = 3.694% kept
HN GLY 59 - HB3 TYR 22 25.000% * 0.0176% (0.11 1.0 0.02 0.02) = 0.018%
Peak 1475 (8.53, 2.26, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.576, support = 7.12, residual support = 159.0:
O HN TYR 22 - HB3 TYR 22 50.000% * 99.9857% (0.58 10.0 7.12 159.07) = 99.986% kept
HN ASN 12 - HB3 TYR 22 50.000% * 0.0143% (0.08 1.0 0.02 0.58) = 0.014%
Peak 1476 (6.92, 3.17, 41.54 ppm):
4 chemical-shift based assignments, quality = 0.516, support = 5.74, residual support = 140.9:
O QD TYR 22 - HB2 TYR 22 25.000% * 88.4816% (0.52 10.0 6.27 159.07) = 88.482% kept
QD TYR 77 - HB2 TYR 22 25.000% * 7.5838% (0.44 1.0 2.01 1.94) = 7.584% kept
HD22 ASN 88 - HB2 TYR 22 25.000% * 3.9173% (0.51 1.0 0.92 1.03) = 3.917% kept
HN GLY 59 - HB2 TYR 22 25.000% * 0.0173% (0.10 1.0 0.02 0.02) = 0.017%
Peak 1477 (8.53, 3.17, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.551, support = 7.56, residual support = 159.0:
O HN TYR 22 - HB2 TYR 22 50.000% * 99.9857% (0.55 10.0 7.56 159.07) = 99.986% kept
HN ASN 12 - HB2 TYR 22 50.000% * 0.0143% (0.08 1.0 0.02 0.58) = 0.014%
Peak 1478 (6.92, 5.25, 54.49 ppm):
4 chemical-shift based assignments, quality = 0.871, support = 5.81, residual support = 126.8:
QD TYR 22 - HA TYR 22 25.000% * 79.5062% (0.89 6.98 159.07) = 79.506% kept
QD TYR 77 - HA TYR 22 25.000% * 14.9933% (0.76 1.55 1.94) = 14.993% kept
HD22 ASN 88 - HA TYR 22 25.000% * 5.4560% (0.86 0.50 1.03) = 5.456% kept
HN GLY 59 - HA TYR 22 25.000% * 0.0445% (0.17 0.02 0.02) = 0.044%
Peak 1479 (8.55, 5.25, 54.49 ppm):
2 chemical-shift based assignments, quality = 0.643, support = 8.73, residual support = 158.9:
O HN TYR 22 - HA TYR 22 50.000% * 99.9126% (0.64 10.0 8.74 159.07) = 99.913% kept
HN GLU- 94 - HA TYR 22 50.000% * 0.0874% (0.56 1.0 0.02 0.02) = 0.087%
Peak 1480 (0.86, 3.17, 41.54 ppm):
13 chemical-shift based assignments, quality = 0.478, support = 2.43, residual support = 10.9:
QG2 THR 10 - HB2 TYR 22 7.692% * 23.1069% (0.43 3.41 12.23) = 23.107% kept
QD1 LEU 50 - HB2 TYR 22 7.692% * 19.6906% (0.49 2.60 7.30) = 19.691% kept
QD1 ILE 9 - HB2 TYR 22 7.692% * 18.5001% (0.51 2.35 13.20) = 18.500% kept
QD1 LEU 68 - HB2 TYR 22 7.692% * 16.4356% (0.58 1.82 2.46) = 16.436% kept
QD1 LEU 7 - HB2 TYR 22 7.692% * 13.8348% (0.35 2.52 26.15) = 13.835% kept
QD2 LEU 37 - HB2 TYR 22 7.692% * 6.2732% (0.58 0.69 0.02) = 6.273% kept
QG2 ILE 9 - HB2 TYR 22 7.692% * 1.6209% (0.44 0.23 13.20) = 1.621% kept
QG1 VAL 84 - HB2 TYR 22 7.692% * 0.1451% (0.47 0.02 0.02) = 0.145%
QG2 VAL 39 - HB2 TYR 22 7.692% * 0.1316% (0.42 0.02 0.02) = 0.132%
QG2 VAL 84 - HB2 TYR 22 7.692% * 0.0882% (0.28 0.02 0.02) = 0.088%
QG2 ILE 79 - HB2 TYR 22 7.692% * 0.0812% (0.26 0.02 0.31) = 0.081%
HG LEU 71 - HB2 TYR 22 7.692% * 0.0559% (0.18 0.02 0.02) = 0.056%
QG1 VAL 114 - HB2 TYR 22 7.692% * 0.0359% (0.12 0.02 0.02) = 0.036%
Peak 1481 (0.86, 2.26, 41.54 ppm):
13 chemical-shift based assignments, quality = 0.471, support = 2.44, residual support = 9.52:
QD1 LEU 50 - HB3 TYR 22 7.692% * 25.8920% (0.60 1.00 3.75 7.30) = 25.892% kept
QG2 THR 10 - HB3 TYR 22 7.692% * 17.6167% (0.47 1.00 3.30 12.23) = 17.617% kept
QD1 LEU 7 - HB3 TYR 22 7.692% * 14.4237% (0.53 1.00 2.39 26.15) = 14.424% kept
QD1 ILE 9 - HB3 TYR 22 7.692% * 10.9007% (0.37 1.00 2.58 13.20) = 10.901% kept
QD1 LEU 68 - HB3 TYR 22 7.692% * 10.7429% (0.53 1.00 1.78 2.46) = 10.743% kept
T QG1 VAL 84 - HB3 TYR 22 7.692% * 8.1878% (0.32 10.00 0.22 0.02) = 8.188% kept
T QG2 VAL 84 - HB3 TYR 22 7.692% * 6.7210% (0.15 10.00 0.39 0.02) = 6.721% kept
QD2 LEU 37 - HB3 TYR 22 7.692% * 4.0957% (0.56 1.00 0.64 0.02) = 4.096% kept
QG2 ILE 79 - HB3 TYR 22 7.692% * 0.7821% (0.14 1.00 0.50 0.31) = 0.782%
QG2 ILE 9 - HB3 TYR 22 7.692% * 0.4933% (0.30 1.00 0.15 13.20) = 0.493%
QG2 VAL 39 - HB3 TYR 22 7.692% * 0.0624% (0.27 1.00 0.02 0.02) = 0.062%
QG1 VAL 114 - HB3 TYR 22 7.692% * 0.0572% (0.25 1.00 0.02 0.02) = 0.057%
QG2 VAL 38 - HB3 TYR 22 7.692% * 0.0244% (0.11 1.00 0.02 0.02) = 0.024%
Peak 1482 (0.64, 2.26, 41.54 ppm):
5 chemical-shift based assignments, quality = 0.463, support = 3.22, residual support = 6.83:
QG1 VAL 4 - HB3 TYR 22 20.000% * 49.4591% (0.60 4.07 8.59) = 49.459% kept
QB ALA 24 - HB3 TYR 22 20.000% * 22.1537% (0.47 2.34 1.39) = 22.154% kept
QD1 ILE 48 - HB3 TYR 22 20.000% * 14.5042% (0.30 2.40 7.91) = 14.504% kept
QG2 THR 10 - HB3 TYR 22 20.000% * 7.8386% (0.12 3.30 12.23) = 7.839% kept
QD1 LEU 31 - HB3 TYR 22 20.000% * 6.0443% (0.21 1.43 2.70) = 6.044% kept
Peak 1483 (3.92, 2.26, 41.54 ppm):
7 chemical-shift based assignments, quality = 0.572, support = 4.74, residual support = 78.4:
HD3 PRO 23 - HB3 TYR 22 14.286% * 80.1780% (0.60 5.69 97.71) = 80.178% kept
QA GLY 86 - HB3 TYR 22 14.286% * 14.4624% (0.58 1.06 0.29) = 14.462% kept
QA GLY 87 - HB3 TYR 22 14.286% * 3.7158% (0.21 0.76 0.02) = 3.716% kept
HA GLU- 36 - HB3 TYR 22 14.286% * 1.1527% (0.23 0.21 0.02) = 1.153% kept
HA2 GLY 76 - HB3 TYR 22 14.286% * 0.2777% (0.59 0.02 0.15) = 0.278%
HB3 SER 27 - HB3 TYR 22 14.286% * 0.1745% (0.37 0.02 0.02) = 0.175%
HA VAL 38 - HB3 TYR 22 14.286% * 0.0389% (0.08 0.02 0.02) = 0.039%
Peak 1484 (4.03, 2.26, 41.54 ppm):
5 chemical-shift based assignments, quality = 0.456, support = 6.19, residual support = 94.9:
HD2 PRO 23 - HB3 TYR 22 20.000% * 97.1663% (0.47 6.36 97.71) = 97.166% kept
HA1 GLY 40 - HB3 TYR 22 20.000% * 2.4189% (0.17 0.43 0.02) = 2.419% kept
HA VAL 114 - HB3 TYR 22 20.000% * 0.2905% (0.44 0.02 0.02) = 0.291%
HA1 GLY 53 - HB3 TYR 22 20.000% * 0.0701% (0.11 0.02 0.02) = 0.070%
HA VAL 97 - HB3 TYR 22 20.000% * 0.0541% (0.08 0.02 0.02) = 0.054%
Peak 1485 (4.04, 3.17, 41.54 ppm):
5 chemical-shift based assignments, quality = 0.574, support = 5.96, residual support = 96.0:
T HD2 PRO 23 - HB2 TYR 22 20.000% * 98.2294% (0.58 10.00 6.05 97.71) = 98.229% kept
HA1 GLY 40 - HB2 TYR 22 20.000% * 1.6878% (0.44 1.00 0.45 0.02) = 1.688% kept
HB THR 106 - HB2 TYR 22 20.000% * 0.0407% (0.24 1.00 0.02 0.02) = 0.041%
HA VAL 114 - HB2 TYR 22 20.000% * 0.0247% (0.15 1.00 0.02 0.02) = 0.025%
HB2 SER 45 - HB2 TYR 22 20.000% * 0.0174% (0.10 1.00 0.02 0.02) = 0.017%
Peak 1486 (3.93, 3.17, 41.54 ppm):
7 chemical-shift based assignments, quality = 0.483, support = 5.22, residual support = 90.2:
T HD3 PRO 23 - HB2 TYR 22 14.286% * 92.2863% (0.49 10.00 5.60 97.71) = 92.286% kept
QA GLY 86 - HB2 TYR 22 14.286% * 4.9427% (0.58 1.00 0.90 0.29) = 4.943% kept
QA GLY 87 - HB2 TYR 22 14.286% * 1.7509% (0.33 1.00 0.56 0.02) = 1.751% kept
HA GLU- 36 - HB2 TYR 22 14.286% * 0.8709% (0.35 1.00 0.26 0.02) = 0.871%
HA2 GLY 76 - HB2 TYR 22 14.286% * 0.0885% (0.47 1.00 0.02 0.15) = 0.088%
HB3 SER 27 - HB2 TYR 22 14.286% * 0.0415% (0.22 1.00 0.02 0.02) = 0.041%
HA LEU 28 - HB2 TYR 22 14.286% * 0.0193% (0.10 1.00 0.02 0.14) = 0.019%
Peak 1487 (4.04, 5.25, 54.49 ppm):
5 chemical-shift based assignments, quality = 0.982, support = 7.42, residual support = 96.1:
O T HD2 PRO 23 - HA TYR 22 20.000% * 98.3045% (0.99 10.0 10.00 7.54 97.71) = 98.305% kept
HA1 GLY 40 - HA TYR 22 20.000% * 1.6126% (0.76 1.0 1.00 0.43 0.02) = 1.613% kept
HB THR 106 - HA TYR 22 20.000% * 0.0408% (0.41 1.0 1.00 0.02 0.02) = 0.041%
HA VAL 114 - HA TYR 22 20.000% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025%
HB2 SER 45 - HA TYR 22 20.000% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.017%
Peak 1488 (3.93, 5.25, 54.49 ppm):
7 chemical-shift based assignments, quality = 0.824, support = 6.35, residual support = 89.9:
O T HD3 PRO 23 - HA TYR 22 14.286% * 92.0281% (0.83 10.0 10.00 6.84 97.71) = 92.028% kept
QA GLY 86 - HA TYR 22 14.286% * 4.5628% (0.99 1.0 1.00 0.83 0.29) = 4.563% kept
QA GLY 87 - HA TYR 22 14.286% * 2.4177% (0.56 1.0 1.00 0.78 0.02) = 2.418% kept
HA GLU- 36 - HA TYR 22 14.286% * 0.4823% (0.60 1.0 1.00 0.14 0.02) = 0.482%
HA2 GLY 76 - HA TYR 22 14.286% * 0.4485% (0.80 1.0 1.00 0.10 0.15) = 0.448%
HB3 SER 27 - HA TYR 22 14.286% * 0.0414% (0.37 1.0 1.00 0.02 0.02) = 0.041%
HA LEU 28 - HA TYR 22 14.286% * 0.0193% (0.17 1.0 1.00 0.02 0.14) = 0.019%
Peak 1489 (2.24, 5.25, 54.49 ppm):
8 chemical-shift based assignments, quality = 0.341, support = 5.87, residual support = 126.8:
O T HB3 TYR 22 - HA TYR 22 12.500% * 63.6007% (0.37 10.0 10.00 6.55 159.07) = 63.601% kept
T HG2 PRO 23 - HA TYR 22 12.500% * 26.1470% (0.15 1.0 10.00 6.23 97.71) = 26.147% kept
HB2 GLN 49 - HA TYR 22 12.500% * 4.0852% (0.56 1.0 1.00 0.85 0.34) = 4.085% kept
HG2 MET 46 - HA TYR 22 12.500% * 3.9307% (0.86 1.0 1.00 0.53 0.83) = 3.931% kept
HG2 GLN 49 - HA TYR 22 12.500% * 2.0177% (0.31 1.0 1.00 0.77 0.34) = 2.018% kept
QG GLU- 94 - HA TYR 22 12.500% * 0.1164% (0.68 1.0 1.00 0.02 0.02) = 0.116%
HB VAL 84 - HA TYR 22 12.500% * 0.0760% (0.45 1.0 1.00 0.02 0.02) = 0.076%
HG2 GLU- 19 - HA TYR 22 12.500% * 0.0261% (0.15 1.0 1.00 0.02 1.66) = 0.026%
Peak 1490 (1.95, 5.25, 54.49 ppm):
7 chemical-shift based assignments, quality = 0.454, support = 5.99, residual support = 94.0:
T HG3 PRO 23 - HA TYR 22 14.286% * 96.1527% (0.45 10.00 6.21 97.71) = 96.153% kept
HB2 MET 46 - HA TYR 22 14.286% * 3.3328% (0.76 1.00 0.41 0.83) = 3.333% kept
HB2 LEU 71 - HA TYR 22 14.286% * 0.1923% (0.89 1.00 0.02 0.02) = 0.192%
HB3 GLU- 19 - HA TYR 22 14.286% * 0.1301% (0.60 1.00 0.02 1.66) = 0.130%
HB3 GLU- 36 - HA TYR 22 14.286% * 0.0962% (0.45 1.00 0.02 0.02) = 0.096%
HB2 LYS+ 33 - HA TYR 22 14.286% * 0.0535% (0.25 1.00 0.02 1.61) = 0.053%
HB3 GLN 56 - HA TYR 22 14.286% * 0.0424% (0.20 1.00 0.02 0.02) = 0.042%
Peak 1491 (0.86, 5.25, 54.49 ppm):
13 chemical-shift based assignments, quality = 0.887, support = 2.22, residual support = 7.17:
T QD1 LEU 50 - HA TYR 22 7.692% * 46.8288% (0.99 10.00 2.57 7.30) = 46.829% kept
T QD1 LEU 68 - HA TYR 22 7.692% * 34.6593% (0.86 10.00 1.69 2.46) = 34.659% kept
QG2 THR 10 - HA TYR 22 7.692% * 6.2666% (0.76 1.00 3.46 12.23) = 6.267% kept
QD1 LEU 7 - HA TYR 22 7.692% * 4.9529% (0.86 1.00 2.42 26.15) = 4.953% kept
QD1 ILE 9 - HA TYR 22 7.692% * 3.4519% (0.60 1.00 2.41 13.20) = 3.452% kept
T QG2 ILE 9 - HA TYR 22 7.692% * 2.9142% (0.48 10.00 0.25 13.20) = 2.914% kept
QD2 LEU 37 - HA TYR 22 7.692% * 0.7357% (0.92 1.00 0.34 0.02) = 0.736%
T QG2 ILE 79 - HA TYR 22 7.692% * 0.1052% (0.22 10.00 0.02 0.31) = 0.105%
QG1 VAL 84 - HA TYR 22 7.692% * 0.0249% (0.52 1.00 0.02 0.02) = 0.025%
QG2 VAL 39 - HA TYR 22 7.692% * 0.0212% (0.45 1.00 0.02 0.02) = 0.021%
QG1 VAL 114 - HA TYR 22 7.692% * 0.0194% (0.41 1.00 0.02 0.02) = 0.019%
QG2 VAL 84 - HA TYR 22 7.692% * 0.0118% (0.25 1.00 0.02 0.02) = 0.012%
QG2 VAL 38 - HA TYR 22 7.692% * 0.0083% (0.17 1.00 0.02 0.02) = 0.008%
Peak 1492 (0.64, 5.25, 54.49 ppm):
5 chemical-shift based assignments, quality = 0.695, support = 3.99, residual support = 7.24:
T QD1 ILE 48 - HA TYR 22 20.000% * 66.8555% (0.72 10.00 4.03 7.91) = 66.856% kept
QG1 VAL 4 - HA TYR 22 20.000% * 15.2287% (0.83 1.00 3.96 8.59) = 15.229% kept
QB ALA 24 - HA TYR 22 20.000% * 11.4577% (0.52 1.00 4.73 1.39) = 11.458% kept
QD1 LEU 31 - HA TYR 22 20.000% * 3.2456% (0.56 1.00 1.25 2.70) = 3.246% kept
QG2 THR 10 - HA TYR 22 20.000% * 3.2125% (0.20 1.00 3.46 12.23) = 3.213% kept
Peak 1493 (1.81, 3.17, 41.54 ppm):
6 chemical-shift based assignments, quality = 0.436, support = 2.56, residual support = 7.84:
HG LEU 35 - HB2 TYR 22 16.667% * 38.0984% (0.47 3.52 11.07) = 38.098% kept
HB2 LEU 35 - HB2 TYR 22 16.667% * 25.6141% (0.47 2.36 11.07) = 25.614% kept
HB3 MET 46 - HB2 TYR 22 16.667% * 19.1497% (0.55 1.50 0.83) = 19.150% kept
HG2 LYS+ 32 - HB2 TYR 22 16.667% * 9.4542% (0.22 1.86 0.83) = 9.454% kept
HB2 LEU 50 - HB2 TYR 22 16.667% * 7.6161% (0.16 2.02 7.30) = 7.616% kept
QB GLU- 3 - HB2 TYR 22 16.667% * 0.0675% (0.15 0.02 0.02) = 0.067%
Peak 1494 (1.83, 2.26, 41.54 ppm):
8 chemical-shift based assignments, quality = 0.545, support = 2.13, residual support = 7.71:
HB2 LEU 35 - HB3 TYR 22 12.500% * 34.1650% (0.60 3.07 11.07) = 34.165% kept
HG LEU 35 - HB3 TYR 22 12.500% * 22.9014% (0.60 2.06 11.07) = 22.901% kept
HB2 LEU 50 - HB3 TYR 22 12.500% * 16.4249% (0.47 1.89 7.30) = 16.425% kept
HB3 MET 46 - HB3 TYR 22 12.500% * 12.5794% (0.53 1.28 0.83) = 12.579% kept
HG2 LYS+ 32 - HB3 TYR 22 12.500% * 11.1640% (0.53 1.13 0.83) = 11.164% kept
HB VAL 82 - HB3 TYR 22 12.500% * 1.8009% (0.14 0.71 0.02) = 1.801% kept
QB LYS+ 32 - HB3 TYR 22 12.500% * 0.7890% (0.14 0.31 0.83) = 0.789%
HG3 PRO 17 - HB3 TYR 22 12.500% * 0.1754% (0.12 0.08 0.02) = 0.175%
Peak 1495 (4.53, 2.21, 27.95 ppm):
11 chemical-shift based assignments, quality = 0.945, support = 5.02, residual support = 67.2:
O HA PRO 23 - HG2 PRO 23 9.091% * 93.8705% (0.96 10.0 5.29 71.54) = 93.871% kept
HA LYS+ 20 - HG2 PRO 23 9.091% * 5.0124% (0.89 1.0 1.15 0.12) = 5.012% kept
HA THR 41 - HG2 PRO 23 9.091% * 0.7380% (0.93 1.0 0.16 0.02) = 0.738%
HA SER 45 - HG2 PRO 23 9.091% * 0.0844% (0.86 1.0 0.02 0.02) = 0.084%
HA PHE 91 - HG2 PRO 23 9.091% * 0.0816% (0.83 1.0 0.02 0.02) = 0.082%
HB THR 11 - HG2 PRO 23 9.091% * 0.0571% (0.58 1.0 0.02 0.02) = 0.057%
HA ASP- 93 - HG2 PRO 23 9.091% * 0.0422% (0.43 1.0 0.02 0.02) = 0.042%
HA TYR 100 - HG2 PRO 23 9.091% * 0.0422% (0.43 1.0 0.02 0.02) = 0.042%
HA MET 96 - HG2 PRO 23 9.091% * 0.0321% (0.33 1.0 0.02 0.02) = 0.032%
HB THR 10 - HG2 PRO 23 9.091% * 0.0209% (0.21 1.0 0.02 0.89) = 0.021%
HA THR 14 - HG2 PRO 23 9.091% * 0.0186% (0.19 1.0 0.02 0.02) = 0.019%
Peak 1496 (4.52, 1.99, 27.95 ppm):
12 chemical-shift based assignments, quality = 0.328, support = 5.74, residual support = 68.2:
O HA PRO 23 - HG3 PRO 23 8.333% * 95.3830% (0.33 10.0 5.99 71.54) = 95.383% kept
HA LYS+ 20 - HG3 PRO 23 8.333% * 1.9698% (0.25 1.0 0.56 0.12) = 1.970% kept
HA ASP- 93 - HG3 PRO 23 8.333% * 1.9535% (0.26 1.0 0.52 0.02) = 1.953% kept
HA PHE 91 - HG3 PRO 23 8.333% * 0.2661% (0.22 1.0 0.08 0.02) = 0.266%
HA THR 41 - HG3 PRO 23 8.333% * 0.1013% (0.35 1.0 0.02 0.02) = 0.101%
HB THR 11 - HG3 PRO 23 8.333% * 0.0896% (0.31 1.0 0.02 0.02) = 0.090%
HA SER 45 - HG3 PRO 23 8.333% * 0.0668% (0.23 1.0 0.02 0.02) = 0.067%
HA MET 96 - HG3 PRO 23 8.333% * 0.0627% (0.22 1.0 0.02 0.02) = 0.063%
HA THR 14 - HG3 PRO 23 8.333% * 0.0425% (0.15 1.0 0.02 0.02) = 0.042%
HA ASP- 90 - HG3 PRO 23 8.333% * 0.0258% (0.09 1.0 0.02 0.02) = 0.026%
HA TYR 100 - HG3 PRO 23 8.333% * 0.0230% (0.08 1.0 0.02 0.02) = 0.023%
HA THR 62 - HG3 PRO 23 8.333% * 0.0159% (0.06 1.0 0.02 0.02) = 0.016%
Peak 1497 (3.59, 1.99, 27.95 ppm):
4 chemical-shift based assignments, quality = 0.295, support = 3.24, residual support = 19.2:
HA ALA 24 - HG3 PRO 23 25.000% * 74.5912% (0.33 1.00 3.83 24.86) = 74.591% kept
HA2 GLY 25 - HG3 PRO 23 25.000% * 18.6672% (0.16 1.00 1.97 3.28) = 18.667% kept
T HD3 PRO 17 - HG3 PRO 23 25.000% * 3.6581% (0.31 10.00 0.02 0.02) = 3.658% kept
HA LYS+ 32 - HG3 PRO 23 25.000% * 3.0835% (0.15 1.00 0.36 0.77) = 3.084% kept
Peak 1498 (0.63, 1.99, 27.95 ppm):
6 chemical-shift based assignments, quality = 0.302, support = 4.63, residual support = 17.1:
QB ALA 24 - HG3 PRO 23 16.667% * 64.1269% (0.35 6.05 24.86) = 64.127% kept
QG1 VAL 4 - HG3 PRO 23 16.667% * 19.0974% (0.35 1.80 4.96) = 19.097% kept
QG2 THR 10 - HG3 PRO 23 16.667% * 6.5955% (0.06 3.34 0.89) = 6.595% kept
QD1 ILE 48 - HG3 PRO 23 16.667% * 6.1148% (0.09 2.23 0.68) = 6.115% kept
QD1 LEU 35 - HG3 PRO 23 16.667% * 2.9318% (0.07 1.35 3.86) = 2.932% kept
QD1 LEU 31 - HG3 PRO 23 16.667% * 1.1336% (0.06 0.67 0.27) = 1.134% kept
Peak 1499 (1.12, 2.21, 27.95 ppm):
9 chemical-shift based assignments, quality = 0.855, support = 0.917, residual support = 0.387:
T HB3 LEU 68 - HG2 PRO 23 11.111% * 65.5514% (0.86 10.00 0.70 0.32) = 65.551% kept
QG2 THR 10 - HG2 PRO 23 11.111% * 18.8795% (0.84 1.00 2.05 0.89) = 18.880% kept
HB3 LYS+ 20 - HG2 PRO 23 11.111% * 7.4379% (0.96 1.00 0.71 0.12) = 7.438% kept
HG3 ARG+ 78 - HG2 PRO 23 11.111% * 2.6110% (0.86 1.00 0.28 0.02) = 2.611% kept
QG2 THR 2 - HG2 PRO 23 11.111% * 2.4861% (0.94 1.00 0.24 0.02) = 2.486% kept
HG3 LYS+ 20 - HG2 PRO 23 11.111% * 1.6697% (0.51 1.00 0.30 0.12) = 1.670% kept
QG2 THR 11 - HG2 PRO 23 11.111% * 1.1150% (0.40 1.00 0.26 0.02) = 1.115% kept
QG2 THR 14 - HG2 PRO 23 11.111% * 0.2026% (0.93 1.00 0.02 0.02) = 0.203%
HG3 LYS+ 32 - HG2 PRO 23 11.111% * 0.0467% (0.21 1.00 0.02 0.77) = 0.047%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1500 (0.65, 2.21, 27.95 ppm):
5 chemical-shift based assignments, quality = 0.445, support = 3.78, residual support = 16.1:
T QB ALA 24 - HG2 PRO 23 20.000% * 61.2614% (0.30 10.00 4.93 24.86) = 61.261% kept
QG1 VAL 4 - HG2 PRO 23 20.000% * 15.4871% (0.58 1.00 2.57 4.96) = 15.487% kept
QD1 ILE 48 - HG2 PRO 23 20.000% * 15.2224% (0.89 1.00 1.66 0.68) = 15.222% kept
QG2 THR 10 - HG2 PRO 23 20.000% * 4.3111% (0.20 1.00 2.05 0.89) = 4.311% kept
QD1 LEU 31 - HG2 PRO 23 20.000% * 3.7179% (0.77 1.00 0.47 0.27) = 3.718% kept
Peak 1501 (1.81, 4.04, 51.25 ppm):
6 chemical-shift based assignments, quality = 0.361, support = 2.29, residual support = 2.75:
HG LEU 35 - HD2 PRO 23 16.667% * 38.5394% (0.39 3.23 3.86) = 38.539% kept
HB2 LEU 35 - HD2 PRO 23 16.667% * 27.0430% (0.39 2.27 3.86) = 27.043% kept
HB3 MET 46 - HD2 PRO 23 16.667% * 17.0754% (0.46 1.21 0.84) = 17.075% kept
HG2 LYS+ 32 - HD2 PRO 23 16.667% * 8.6058% (0.18 1.54 0.77) = 8.606% kept
HB2 LEU 50 - HD2 PRO 23 16.667% * 4.9697% (0.14 1.20 0.02) = 4.970% kept
QB GLU- 3 - HD2 PRO 23 16.667% * 3.7668% (0.12 1.01 0.02) = 3.767% kept
Peak 1502 (3.16, 4.04, 51.25 ppm):
2 chemical-shift based assignments, quality = 0.295, support = 6.05, residual support = 97.7:
T HB2 TYR 22 - HD2 PRO 23 50.000% * 99.9491% (0.30 10.00 6.05 97.71) = 99.949% kept
HB2 PHE 16 - HD2 PRO 23 50.000% * 0.0509% (0.15 1.00 0.02 0.02) = 0.051%
Peak 1503 (3.18, 3.92, 51.25 ppm):
1 chemical-shift based assignment, quality = 0.482, support = 5.6, residual support = 97.7:
T HB2 TYR 22 - HD3 PRO 23 100.000% *100.0000% (0.48 10.00 5.60 97.71) = 100.000% kept
Peak 1504 (2.33, 3.92, 51.25 ppm):
2 chemical-shift based assignments, quality = 0.318, support = 2.27, residual support = 7.48:
HG2 GLU- 60 - HD3 PRO 23 50.000% * 85.4734% (0.35 2.43 8.60) = 85.473% kept
HG2 GLN 56 - HD3 PRO 23 50.000% * 14.5266% (0.11 1.35 0.88) = 14.527% kept
Peak 1505 (2.22, 3.92, 51.25 ppm):
6 chemical-shift based assignments, quality = 0.449, support = 4.86, residual support = 63.4:
O T HG2 PRO 23 - HD3 PRO 23 16.667% * 88.6649% (0.47 10.0 10.00 5.43 71.54) = 88.665% kept
T HG3 GLU- 36 - HD3 PRO 23 16.667% * 11.1148% (0.30 1.0 10.00 0.40 0.11) = 11.115% kept
HG2 GLN 49 - HD3 PRO 23 16.667% * 0.0911% (0.48 1.0 1.00 0.02 0.56) = 0.091%
QG GLU- 94 - HD3 PRO 23 16.667% * 0.0667% (0.35 1.0 1.00 0.02 0.02) = 0.067%
HG2 MET 46 - HD3 PRO 23 16.667% * 0.0483% (0.26 1.0 1.00 0.02 0.84) = 0.048%
HG2 GLU- 3 - HD3 PRO 23 16.667% * 0.0142% (0.08 1.0 1.00 0.02 0.02) = 0.014%
Peak 1506 (1.97, 3.92, 51.25 ppm):
8 chemical-shift based assignments, quality = 0.365, support = 4.55, residual support = 52.0:
O T HG3 PRO 23 - HD3 PRO 23 12.500% * 69.3734% (0.44 10.0 10.00 5.83 71.54) = 69.373% kept
T HB3 MET 26 - HD3 PRO 23 12.500% * 23.8751% (0.15 1.0 10.00 2.03 9.76) = 23.875% kept
T HB2 LYS+ 33 - HD3 PRO 23 12.500% * 4.3563% (0.49 1.0 10.00 0.11 0.02) = 4.356% kept
HB2 MET 46 - HD3 PRO 23 12.500% * 1.6147% (0.30 1.0 1.00 0.69 0.84) = 1.615% kept
T HB3 GLU- 36 - HD3 PRO 23 12.500% * 0.6937% (0.44 1.0 10.00 0.02 0.11) = 0.694%
HG2 PRO 17 - HD3 PRO 23 12.500% * 0.0591% (0.37 1.0 1.00 0.02 0.02) = 0.059%
HB2 GLU- 19 - HD3 PRO 23 12.500% * 0.0172% (0.11 1.0 1.00 0.02 0.02) = 0.017%
QG MET 102 - HD3 PRO 23 12.500% * 0.0105% (0.07 1.0 1.00 0.02 0.02) = 0.010%
Peak 1507 (1.83, 3.92, 51.25 ppm):
8 chemical-shift based assignments, quality = 0.412, support = 2.18, residual support = 2.3:
HG LEU 35 - HD3 PRO 23 12.500% * 30.3591% (0.41 3.18 3.86) = 30.359% kept
HB2 LEU 35 - HD3 PRO 23 12.500% * 22.0701% (0.41 2.32 3.86) = 22.070% kept
HG2 LYS+ 32 - HD3 PRO 23 12.500% * 21.9532% (0.48 1.94 0.77) = 21.953% kept
HB2 LEU 50 - HD3 PRO 23 12.500% * 11.8024% (0.46 1.09 0.02) = 11.802% kept
HB3 MET 46 - HD3 PRO 23 12.500% * 9.5295% (0.31 1.29 0.84) = 9.529% kept
QB LYS+ 32 - HD3 PRO 23 12.500% * 2.4990% (0.20 0.53 0.77) = 2.499% kept
HB VAL 82 - HD3 PRO 23 12.500% * 1.7011% (0.20 0.36 0.24) = 1.701% kept
HG3 PRO 17 - HD3 PRO 23 12.500% * 0.0857% (0.18 0.02 0.02) = 0.086%
Peak 1508 (1.83, 1.99, 27.95 ppm):
8 chemical-shift based assignments, quality = 0.264, support = 1.18, residual support = 1.64:
T HB3 MET 46 - HG3 PRO 23 12.500% * 56.0994% (0.23 10.00 0.95 0.84) = 56.099% kept
HG LEU 35 - HG3 PRO 23 12.500% * 16.3875% (0.30 1.00 2.16 3.86) = 16.388% kept
HB2 LEU 35 - HG3 PRO 23 12.500% * 12.0337% (0.30 1.00 1.59 3.86) = 12.034% kept
HG2 LYS+ 32 - HG3 PRO 23 12.500% * 8.1164% (0.36 1.00 0.90 0.77) = 8.116% kept
HB2 LEU 50 - HG3 PRO 23 12.500% * 4.1224% (0.34 1.00 0.48 0.02) = 4.122% kept
HB VAL 82 - HG3 PRO 23 12.500% * 1.3466% (0.15 1.00 0.36 0.24) = 1.347% kept
QB LYS+ 32 - HG3 PRO 23 12.500% * 1.2122% (0.15 1.00 0.32 0.77) = 1.212% kept
T HG3 PRO 17 - HG3 PRO 23 12.500% * 0.6818% (0.14 10.00 0.02 0.02) = 0.682%
Peak 1509 (5.25, 1.99, 27.95 ppm):
3 chemical-shift based assignments, quality = 0.357, support = 6.09, residual support = 95.6:
T HA TYR 22 - HG3 PRO 23 33.333% * 97.8775% (0.36 10.00 6.21 97.71) = 97.877% kept
HA ALA 81 - HG3 PRO 23 33.333% * 1.4218% (0.30 1.00 0.35 0.11) = 1.422% kept
HA LEU 50 - HG3 PRO 23 33.333% * 0.7007% (0.11 1.00 0.46 0.02) = 0.701%
Peak 1510 (5.25, 2.21, 27.95 ppm):
3 chemical-shift based assignments, quality = 0.954, support = 6.07, residual support = 95.0:
T HA TYR 22 - HG2 PRO 23 33.333% * 97.2214% (0.96 10.00 6.23 97.71) = 97.221% kept
HA ALA 81 - HG2 PRO 23 33.333% * 2.6162% (0.80 1.00 0.64 0.11) = 2.616% kept
HA LEU 50 - HG2 PRO 23 33.333% * 0.1624% (0.30 1.00 0.11 0.02) = 0.162%
Peak 1511 (5.25, 4.04, 51.25 ppm):
2 chemical-shift based assignments, quality = 0.42, support = 7.45, residual support = 96.4:
O T HA TYR 22 - HD2 PRO 23 50.000% * 98.6627% (0.42 10.0 10.00 7.54 97.71) = 98.663% kept
HA ALA 81 - HD2 PRO 23 50.000% * 1.3373% (0.28 1.0 1.00 0.42 0.11) = 1.337% kept
Peak 1513 (5.26, 3.92, 51.25 ppm):
2 chemical-shift based assignments, quality = 0.313, support = 6.77, residual support = 96.6:
O T HA TYR 22 - HD3 PRO 23 50.000% * 98.8818% (0.31 10.0 10.00 6.84 97.71) = 98.882% kept
HA ALA 81 - HD3 PRO 23 50.000% * 1.1182% (0.17 1.0 1.00 0.43 0.11) = 1.118% kept
Peak 1514 (2.19, 3.59, 54.81 ppm):
13 chemical-shift based assignments, quality = 0.494, support = 4.23, residual support = 21.5:
T HB2 LEU 68 - HA ALA 24 7.692% * 56.6051% (0.50 10.00 4.58 21.68) = 56.605% kept
HG LEU 68 - HA ALA 24 7.692% * 17.4112% (0.55 1.00 5.57 21.68) = 17.411% kept
HB2 MET 26 - HA ALA 24 7.692% * 9.5491% (0.55 1.00 3.05 30.26) = 9.549% kept
HG2 GLU- 3 - HA ALA 24 7.692% * 6.3793% (0.57 1.00 1.95 18.61) = 6.379% kept
HG2 PRO 23 - HA ALA 24 7.692% * 5.4934% (0.22 1.00 4.32 24.86) = 5.493% kept
QG GLU- 89 - HA ALA 24 7.692% * 1.7660% (0.55 1.00 0.56 0.84) = 1.766% kept
HG3 GLU- 36 - HA ALA 24 7.692% * 1.3827% (0.48 1.00 0.51 0.02) = 1.383% kept
HB2 GLU- 36 - HA ALA 24 7.692% * 0.7848% (0.17 1.00 0.83 0.02) = 0.785%
HG2 GLN 49 - HA ALA 24 7.692% * 0.2768% (0.12 1.00 0.41 1.21) = 0.277%
HG3 GLU- 19 - HA ALA 24 7.692% * 0.2492% (0.50 1.00 0.09 0.22) = 0.249%
QG GLU- 101 - HA ALA 24 7.692% * 0.0492% (0.43 1.00 0.02 0.12) = 0.049%
QG GLU- 98 - HA ALA 24 7.692% * 0.0438% (0.38 1.00 0.02 0.02) = 0.044%
HB ILE 48 - HA ALA 24 7.692% * 0.0092% (0.08 1.00 0.02 0.02) = 0.009%
Peak 1515 (1.89, 3.59, 54.81 ppm):
11 chemical-shift based assignments, quality = 0.445, support = 1.63, residual support = 11.1:
HB2 LYS+ 69 - HA ALA 24 9.091% * 38.7974% (0.27 3.00 17.64) = 38.797% kept
QB GLU- 89 - HA ALA 24 9.091% * 26.5345% (0.56 0.97 0.84) = 26.535% kept
HG3 GLU- 3 - HA ALA 24 9.091% * 21.4436% (0.59 0.75 18.61) = 21.444% kept
QB GLU- 101 - HA ALA 24 9.091% * 11.1879% (0.59 0.39 0.12) = 11.188% kept
HB VAL 39 - HA ALA 24 9.091% * 0.5174% (0.53 0.02 0.02) = 0.517%
QB GLU- 98 - HA ALA 24 9.091% * 0.4409% (0.45 0.02 0.02) = 0.441%
HB3 LYS+ 33 - HA ALA 24 9.091% * 0.3499% (0.36 0.02 0.02) = 0.350%
QB GLU- 60 - HA ALA 24 9.091% * 0.2372% (0.24 0.02 1.65) = 0.237%
HB2 LYS+ 66 - HA ALA 24 9.091% * 0.2165% (0.22 0.02 1.76) = 0.217%
QB GLU- 94 - HA ALA 24 9.091% * 0.1604% (0.17 0.02 0.02) = 0.160%
HB2 LYS+ 58 - HA ALA 24 9.091% * 0.1142% (0.12 0.02 0.27) = 0.114%
Peak 1516 (1.12, 3.59, 54.81 ppm):
9 chemical-shift based assignments, quality = 0.519, support = 3.41, residual support = 12.1:
T HB3 LEU 68 - HA ALA 24 11.111% * 47.4867% (0.53 10.00 5.29 21.68) = 47.487% kept
T QG2 THR 10 - HA ALA 24 11.111% * 44.2481% (0.52 10.00 1.90 3.78) = 44.248% kept
T HG3 LYS+ 32 - HA ALA 24 11.111% * 2.5537% (0.13 10.00 0.43 0.02) = 2.554% kept
HB3 LYS+ 20 - HA ALA 24 11.111% * 2.4778% (0.59 1.00 0.94 3.34) = 2.478% kept
QG2 THR 2 - HA ALA 24 11.111% * 1.9290% (0.58 1.00 0.74 0.45) = 1.929% kept
QG2 THR 14 - HA ALA 24 11.111% * 1.0704% (0.57 1.00 0.42 0.02) = 1.070% kept
HG3 ARG+ 78 - HA ALA 24 11.111% * 0.1848% (0.53 1.00 0.08 0.02) = 0.185%
HG3 LYS+ 20 - HA ALA 24 11.111% * 0.0279% (0.31 1.00 0.02 3.34) = 0.028%
QG2 THR 11 - HA ALA 24 11.111% * 0.0218% (0.24 1.00 0.02 0.02) = 0.022%
Peak 1517 (0.85, 3.59, 54.81 ppm):
12 chemical-shift based assignments, quality = 0.459, support = 2.55, residual support = 7.76:
T QG2 THR 10 - HA ALA 24 8.333% * 68.5019% (0.43 10.00 1.90 3.78) = 68.502% kept
QD1 LEU 68 - HA ALA 24 8.333% * 23.6493% (0.56 1.00 5.08 21.68) = 23.649% kept
QD1 LEU 50 - HA ALA 24 8.333% * 3.4187% (0.36 1.00 1.14 1.07) = 3.419% kept
QG2 ILE 9 - HA ALA 24 8.333% * 1.6353% (0.56 1.00 0.35 0.02) = 1.635% kept
QD1 ILE 9 - HA ALA 24 8.333% * 1.2296% (0.59 1.00 0.25 0.02) = 1.230% kept
QD1 LEU 7 - HA ALA 24 8.333% * 0.8450% (0.22 1.00 0.46 0.02) = 0.845%
QD2 LEU 37 - HA ALA 24 8.333% * 0.3434% (0.53 1.00 0.08 0.02) = 0.343%
QG1 VAL 84 - HA ALA 24 8.333% * 0.0950% (0.57 1.00 0.02 0.02) = 0.095%
QG2 VAL 39 - HA ALA 24 8.333% * 0.0909% (0.55 1.00 0.02 0.02) = 0.091%
QG2 VAL 84 - HA ALA 24 8.333% * 0.0715% (0.43 1.00 0.02 0.02) = 0.072%
QG2 ILE 79 - HA ALA 24 8.333% * 0.0676% (0.41 1.00 0.02 0.02) = 0.068%
HG LEU 71 - HA ALA 24 8.333% * 0.0518% (0.31 1.00 0.02 0.14) = 0.052%
Peak 1518 (1.38, 0.62, 60.31 ppm):
9 chemical-shift based assignments, quality = 0.298, support = 1.99, residual support = 3.11:
T QG2 THR 10 - QB ALA 24 11.111% * 81.1325% (0.22 10.00 2.32 3.78) = 81.132% kept
HB3 LYS+ 58 - QB ALA 24 11.111% * 11.0267% (0.82 1.00 0.72 0.27) = 11.027% kept
HB3 LEU 7 - QB ALA 24 11.111% * 2.4000% (0.34 1.00 0.38 0.02) = 2.400% kept
HG LEU 28 - QB ALA 24 11.111% * 2.3157% (0.80 1.00 0.15 0.02) = 2.316% kept
QB ALA 65 - QB ALA 24 11.111% * 2.1181% (0.20 1.00 0.57 0.42) = 2.118% kept
QG LYS+ 119 - QB ALA 24 11.111% * 0.3658% (0.98 1.00 0.02 0.02) = 0.366%
HG3 ARG+ 47 - QB ALA 24 11.111% * 0.3345% (0.18 1.00 0.10 0.02) = 0.334%
HB2 ARG+ 74 - QB ALA 24 11.111% * 0.2414% (0.65 1.00 0.02 0.02) = 0.241%
QG LYS+ 109 - QB ALA 24 11.111% * 0.0654% (0.18 1.00 0.02 0.02) = 0.065%
Peak 1519 (1.54, 0.62, 60.31 ppm):
9 chemical-shift based assignments, quality = 0.858, support = 2.42, residual support = 7.82:
HB3 LYS+ 69 - QB ALA 24 11.111% * 28.0308% (0.92 3.37 17.64) = 28.031% kept
HD3 LYS+ 20 - QB ALA 24 11.111% * 23.1045% (0.98 2.61 3.34) = 23.104% kept
HG2 LYS+ 66 - QB ALA 24 11.111% * 18.8196% (0.92 2.26 1.76) = 18.820% kept
HG LEU 61 - QB ALA 24 11.111% * 11.4964% (0.98 1.30 0.90) = 11.496% kept
QD LYS+ 69 - QB ALA 24 11.111% * 9.2374% (0.45 2.29 17.64) = 9.237% kept
QD LYS+ 21 - QB ALA 24 11.111% * 4.3369% (0.38 1.28 0.65) = 4.337% kept
HB3 LYS+ 58 - QB ALA 24 11.111% * 4.3052% (0.66 0.72 0.27) = 4.305% kept
QD LYS+ 118 - QB ALA 24 11.111% * 0.6335% (0.69 0.10 0.02) = 0.633%
QD LYS+ 32 - QB ALA 24 11.111% * 0.0357% (0.20 0.02 0.02) = 0.036%
Peak 1520 (1.79, 0.62, 60.31 ppm):
4 chemical-shift based assignments, quality = 0.968, support = 4.09, residual support = 15.1:
T QB GLU- 3 - QB ALA 24 25.000% * 78.5631% (1.00 10.00 4.55 18.61) = 78.563% kept
HD2 LYS+ 20 - QB ALA 24 25.000% * 9.0714% (0.87 1.00 2.66 3.34) = 9.071% kept
HB3 LYS+ 66 - QB ALA 24 25.000% * 8.9154% (0.90 1.00 2.53 1.76) = 8.915% kept
HB2 LEU 61 - QB ALA 24 25.000% * 3.4502% (0.69 1.00 1.28 0.90) = 3.450% kept
Peak 1521 (1.88, 0.62, 60.31 ppm):
12 chemical-shift based assignments, quality = 0.692, support = 3.16, residual support = 16.4:
T HG3 GLU- 3 - QB ALA 24 8.333% * 72.6810% (0.65 10.00 3.52 18.61) = 72.681% kept
HB2 LYS+ 69 - QB ALA 24 8.333% * 16.1884% (0.90 1.00 3.21 17.64) = 16.188% kept
QB GLU- 89 - QB ALA 24 8.333% * 5.0823% (0.90 1.00 1.01 0.84) = 5.082% kept
QB GLU- 101 - QB ALA 24 8.333% * 2.8242% (0.76 1.00 0.66 0.12) = 2.824% kept
HB2 LYS+ 58 - QB ALA 24 8.333% * 1.5054% (0.61 1.00 0.44 0.27) = 1.505% kept
QB GLU- 60 - QB ALA 24 8.333% * 0.7933% (0.87 1.00 0.16 1.65) = 0.793%
QB LYS+ 32 - QB ALA 24 8.333% * 0.6256% (0.25 1.00 0.45 0.02) = 0.626%
QB GLU- 98 - QB ALA 24 8.333% * 0.1121% (1.00 1.00 0.02 0.02) = 0.112%
HB VAL 39 - QB ALA 24 8.333% * 0.1063% (0.95 1.00 0.02 0.02) = 0.106%
HG3 PRO 17 - QB ALA 24 8.333% * 0.0312% (0.28 1.00 0.02 0.02) = 0.031%
HB VAL 82 - QB ALA 24 8.333% * 0.0280% (0.25 1.00 0.02 0.02) = 0.028%
HB3 LYS+ 33 - QB ALA 24 8.333% * 0.0222% (0.20 1.00 0.02 0.02) = 0.022%
Peak 1522 (2.19, 0.62, 60.31 ppm):
12 chemical-shift based assignments, quality = 0.919, support = 4.29, residual support = 21.8:
T HG LEU 68 - QB ALA 24 8.333% * 35.4976% (1.00 10.00 4.18 21.68) = 35.498% kept
T HB2 LEU 68 - QB ALA 24 8.333% * 35.2617% (0.99 10.00 4.01 21.68) = 35.262% kept
HB2 MET 26 - QB ALA 24 8.333% * 11.4218% (1.00 1.00 6.44 30.26) = 11.422% kept
HG2 GLU- 3 - QB ALA 24 8.333% * 7.5976% (0.98 1.00 4.36 18.61) = 7.598% kept
T HG2 PRO 23 - QB ALA 24 8.333% * 6.2305% (0.18 10.00 4.93 24.86) = 6.231% kept
QG GLU- 101 - QB ALA 24 8.333% * 1.6427% (0.95 1.00 0.98 0.12) = 1.643% kept
HG3 GLU- 19 - QB ALA 24 8.333% * 0.7616% (0.99 1.00 0.43 0.22) = 0.762%
QG GLU- 89 - QB ALA 24 8.333% * 0.7606% (1.00 1.00 0.43 0.84) = 0.761%
T HB ILE 48 - QB ALA 24 8.333% * 0.4944% (0.31 10.00 0.09 0.02) = 0.494%
HG3 GLU- 36 - QB ALA 24 8.333% * 0.2809% (0.53 1.00 0.30 0.02) = 0.281%
QG GLU- 98 - QB ALA 24 8.333% * 0.0319% (0.90 1.00 0.02 0.02) = 0.032%
HB2 GLU- 36 - QB ALA 24 8.333% * 0.0187% (0.53 1.00 0.02 0.02) = 0.019%
Peak 1523 (2.87, 0.62, 60.31 ppm):
3 chemical-shift based assignments, quality = 0.866, support = 0.663, residual support = 0.966:
HB3 TYR 100 - QB ALA 24 33.333% * 96.3811% (0.87 0.69 1.00) = 96.381% kept
HB2 ASP- 83 - QB ALA 24 33.333% * 3.1201% (0.97 0.02 0.02) = 3.120% kept
HE3 LYS+ 33 - QB ALA 24 33.333% * 0.4988% (0.15 0.02 0.02) = 0.499%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1524 (4.23, 0.62, 60.31 ppm):
11 chemical-shift based assignments, quality = 0.886, support = 3.54, residual support = 14.2:
T HA GLU- 3 - QB ALA 24 9.091% * 63.9479% (1.00 10.00 4.73 18.61) = 63.948% kept
T HA GLU- 101 - QB ALA 24 9.091% * 18.4169% (0.87 10.00 0.66 0.12) = 18.417% kept
HA MET 26 - QB ALA 24 9.091% * 7.4884% (0.53 1.00 4.45 30.26) = 7.488% kept
T HA LEU 71 - QB ALA 24 9.091% * 3.5296% (0.20 10.00 0.56 0.14) = 3.530% kept
HB THR 2 - QB ALA 24 9.091% * 2.2500% (0.57 1.00 1.24 0.45) = 2.250% kept
HA ALA 116 - QB ALA 24 9.091% * 1.8410% (0.98 1.00 0.59 0.02) = 1.841% kept
HB THR 85 - QB ALA 24 9.091% * 1.0340% (0.90 1.00 0.36 0.02) = 1.034% kept
HA THR 2 - QB ALA 24 9.091% * 0.7967% (0.14 1.00 1.84 0.45) = 0.797%
HA LYS+ 99 - QB ALA 24 9.091% * 0.6257% (0.57 1.00 0.35 0.02) = 0.626%
HA LYS+ 92 - QB ALA 24 9.091% * 0.0362% (0.57 1.00 0.02 0.02) = 0.036%
HA GLU- 94 - QB ALA 24 9.091% * 0.0336% (0.53 1.00 0.02 0.02) = 0.034%
Peak 1525 (4.35, 0.62, 60.31 ppm):
10 chemical-shift based assignments, quality = 0.607, support = 3.98, residual support = 13.0:
T HA VAL 4 - QB ALA 24 10.000% * 51.9196% (0.41 10.00 5.46 20.09) = 51.920% kept
HB2 SER 67 - QB ALA 24 10.000% * 18.3428% (0.84 1.00 3.48 1.73) = 18.343% kept
HA LYS+ 69 - QB ALA 24 10.000% * 11.6340% (0.73 1.00 2.54 17.64) = 11.634% kept
HA LYS+ 66 - QB ALA 24 10.000% * 7.4197% (0.80 1.00 1.47 1.76) = 7.420% kept
HA ALA 65 - QB ALA 24 10.000% * 7.2997% (0.99 1.00 1.17 0.42) = 7.300% kept
HA ASN 29 - QB ALA 24 10.000% * 2.7988% (0.87 1.00 0.51 0.02) = 2.799% kept
HA LYS+ 58 - QB ALA 24 10.000% * 0.5048% (0.15 1.00 0.52 0.27) = 0.505%
HA ASP- 75 - QB ALA 24 10.000% * 0.0390% (0.31 1.00 0.02 0.02) = 0.039%
HA SER 95 - QB ALA 24 10.000% * 0.0221% (0.18 1.00 0.02 0.02) = 0.022%
HA ASP- 55 - QB ALA 24 10.000% * 0.0195% (0.15 1.00 0.02 0.02) = 0.019%
Peak 1526 (4.54, 0.62, 60.31 ppm):
8 chemical-shift based assignments, quality = 0.796, support = 3.06, residual support = 13.6:
HA PRO 23 - QB ALA 24 12.500% * 50.4204% (0.69 4.71 24.86) = 50.420% kept
HA LYS+ 20 - QB ALA 24 12.500% * 27.2322% (0.92 1.89 3.34) = 27.232% kept
HA TYR 100 - QB ALA 24 12.500% * 13.2712% (0.90 0.95 1.00) = 13.271% kept
HA SER 45 - QB ALA 24 12.500% * 8.3356% (0.95 0.57 0.02) = 8.336% kept
HA PHE 91 - QB ALA 24 12.500% * 0.3008% (0.97 0.02 0.02) = 0.301%
HB THR 10 - QB ALA 24 12.500% * 0.2017% (0.65 0.02 3.78) = 0.202%
HA THR 41 - QB ALA 24 12.500% * 0.1765% (0.57 0.02 0.02) = 0.176%
HB THR 11 - QB ALA 24 12.500% * 0.0617% (0.20 0.02 0.02) = 0.062%
Peak 1527 (4.35, 4.08, 45.10 ppm):
10 chemical-shift based assignments, quality = 0.504, support = 5.09, residual support = 23.9:
T HB2 SER 67 - HA1 GLY 25 10.000% * 78.4790% (0.51 10.00 6.03 29.58) = 78.479% kept
HA ALA 65 - HA1 GLY 25 10.000% * 8.2049% (0.61 1.00 1.76 1.56) = 8.205% kept
HA VAL 4 - HA1 GLY 25 10.000% * 4.8001% (0.25 1.00 2.49 4.88) = 4.800% kept
HA LYS+ 69 - HA1 GLY 25 10.000% * 4.4206% (0.45 1.00 1.30 5.80) = 4.421% kept
HA LYS+ 66 - HA1 GLY 25 10.000% * 3.6780% (0.49 1.00 0.98 1.38) = 3.678% kept
HA LYS+ 58 - HA1 GLY 25 10.000% * 0.2759% (0.09 1.00 0.38 0.02) = 0.276%
HA ASN 29 - HA1 GLY 25 10.000% * 0.0815% (0.53 1.00 0.02 0.02) = 0.082%
HA ASP- 75 - HA1 GLY 25 10.000% * 0.0290% (0.19 1.00 0.02 0.02) = 0.029%
HA SER 95 - HA1 GLY 25 10.000% * 0.0165% (0.11 1.00 0.02 0.02) = 0.016%
HA ASP- 55 - HA1 GLY 25 10.000% * 0.0145% (0.09 1.00 0.02 0.02) = 0.014%
Peak 1528 (4.36, 3.56, 45.10 ppm):
8 chemical-shift based assignments, quality = 0.557, support = 4.67, residual support = 25.0:
T HB2 SER 67 - HA2 GLY 25 12.500% * 82.9271% (0.59 10.00 5.33 29.58) = 82.927% kept
HA ALA 65 - HA2 GLY 25 12.500% * 5.5848% (0.56 1.00 1.41 1.56) = 5.585% kept
HA VAL 4 - HA2 GLY 25 12.500% * 4.4330% (0.41 1.00 1.54 4.88) = 4.433% kept
HA LYS+ 66 - HA2 GLY 25 12.500% * 3.6352% (0.31 1.00 1.65 1.38) = 3.635% kept
HA LYS+ 69 - HA2 GLY 25 12.500% * 2.8229% (0.27 1.00 1.51 5.80) = 2.823% kept
HA LYS+ 58 - HA2 GLY 25 12.500% * 0.5276% (0.20 1.00 0.37 0.02) = 0.528%
HA ASN 29 - HA2 GLY 25 12.500% * 0.0507% (0.36 1.00 0.02 0.02) = 0.051%
HA ARG+ 110 - HA2 GLY 25 12.500% * 0.0186% (0.13 1.00 0.02 0.12) = 0.019%
Peak 1529 (4.64, 4.08, 45.10 ppm):
6 chemical-shift based assignments, quality = 0.441, support = 3.02, residual support = 17.6:
HA SER 67 - HA1 GLY 25 16.667% * 57.3426% (0.35 4.49 29.58) = 57.343% kept
HA ASP- 15 - HA1 GLY 25 16.667% * 29.6562% (0.59 1.36 2.20) = 29.656% kept
HA PRO 17 - HA1 GLY 25 16.667% * 9.0919% (0.62 0.40 0.02) = 9.092% kept
HA THR 42 - HA1 GLY 25 16.667% * 3.2921% (0.28 0.33 0.02) = 3.292% kept
HA ARG+ 47 - HA1 GLY 25 16.667% * 0.3615% (0.49 0.02 0.02) = 0.362%
HA LEU 61 - HA1 GLY 25 16.667% * 0.2556% (0.35 0.02 0.38) = 0.256%
Peak 1530 (4.65, 3.56, 45.10 ppm):
6 chemical-shift based assignments, quality = 0.486, support = 2.97, residual support = 19.3:
HA SER 67 - HA2 GLY 25 16.667% * 63.6855% (0.48 4.09 29.58) = 63.685% kept
HA ASP- 15 - HA2 GLY 25 16.667% * 22.1411% (0.48 1.42 2.20) = 22.141% kept
HA ARG+ 47 - HA2 GLY 25 16.667% * 7.4875% (0.57 0.40 0.02) = 7.488% kept
HA PRO 17 - HA2 GLY 25 16.667% * 6.2771% (0.55 0.35 0.02) = 6.277% kept
HA LEU 61 - HA2 GLY 25 16.667% * 0.3118% (0.48 0.02 0.38) = 0.312%
HA THR 42 - HA2 GLY 25 16.667% * 0.0971% (0.15 0.02 0.02) = 0.097%
Peak 1531 (6.93, 4.04, 51.25 ppm):
3 chemical-shift based assignments, quality = 0.474, support = 5.13, residual support = 77.8:
QD TYR 22 - HD2 PRO 23 33.333% * 79.5917% (0.49 6.17 97.71) = 79.592% kept
QD TYR 77 - HD2 PRO 23 33.333% * 15.0737% (0.47 1.21 0.44) = 15.074% kept
HD22 ASN 88 - HD2 PRO 23 33.333% * 5.3346% (0.30 0.68 0.02) = 5.335% kept
Peak 1533 (6.94, 3.92, 51.25 ppm):
3 chemical-shift based assignments, quality = 0.447, support = 4.79, residual support = 79.9:
QD TYR 22 - HD3 PRO 23 33.333% * 81.6787% (0.45 5.66 97.71) = 81.679% kept
QD TYR 77 - HD3 PRO 23 33.333% * 15.4255% (0.48 1.00 0.44) = 15.425% kept
HD22 ASN 88 - HD3 PRO 23 33.333% * 2.8958% (0.18 0.49 0.02) = 2.896% kept
Peak 1534 (7.41, 1.99, 27.95 ppm):
4 chemical-shift based assignments, quality = 0.307, support = 4.11, residual support = 7.32:
HN MET 26 - HG3 PRO 23 25.000% * 73.7195% (0.34 5.05 9.76) = 73.719% kept
HE21 GLN 49 - HG3 PRO 23 25.000% * 13.2035% (0.19 1.63 0.56) = 13.203% kept
HZ2 TRP 117 - HG3 PRO 23 25.000% * 13.0294% (0.23 1.30 0.41) = 13.029% kept
HN LYS+ 66 - HG3 PRO 23 25.000% * 0.0476% (0.06 0.02 0.02) = 0.048%
Peak 1535 (8.00, 1.99, 27.95 ppm):
4 chemical-shift based assignments, quality = 0.337, support = 4.73, residual support = 23.8:
HN ALA 24 - HG3 PRO 23 25.000% * 95.7077% (0.35 4.91 24.86) = 95.708% kept
HD21 ASN 12 - HG3 PRO 23 25.000% * 3.5797% (0.09 0.71 0.83) = 3.580% kept
HN ALA 65 - HG3 PRO 23 25.000% * 0.3895% (0.35 0.02 0.02) = 0.389%
HN LYS+ 109 - HG3 PRO 23 25.000% * 0.3232% (0.29 0.02 0.02) = 0.323%
Peak 1536 (7.41, 2.21, 27.95 ppm):
4 chemical-shift based assignments, quality = 0.812, support = 2.79, residual support = 7.17:
HN MET 26 - HG2 PRO 23 25.000% * 72.1142% (0.91 3.45 9.76) = 72.114% kept
HE21 GLN 49 - HG2 PRO 23 25.000% * 14.2403% (0.51 1.22 0.56) = 14.240% kept
HZ2 TRP 117 - HG2 PRO 23 25.000% * 13.5773% (0.62 0.95 0.41) = 13.577% kept
HN LYS+ 66 - HG2 PRO 23 25.000% * 0.0682% (0.15 0.02 0.02) = 0.068%
Peak 1537 (4.78, 0.62, 60.31 ppm):
1 chemical-shift based assignment, quality = 0.135, support = 0.09, residual support = 1.21:
HA GLN 49 - QB ALA 24 100.000% *100.0000% (0.14 0.09 1.21) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1538 (6.44, 0.62, 60.31 ppm):
1 chemical-shift based assignment, quality = 0.946, support = 4.41, residual support = 49.9:
QE TYR 5 - QB ALA 24 100.000% *100.0000% (0.95 4.41 49.93) = 100.000% kept
Peak 1539 (6.71, 0.62, 60.31 ppm):
2 chemical-shift based assignments, quality = 0.99, support = 4.9, residual support = 47.4:
QD TYR 5 - QB ALA 24 50.000% * 94.9082% (1.00 5.15 49.93) = 94.908% kept
QD PHE 51 - QB ALA 24 50.000% * 5.0918% (0.84 0.33 0.02) = 5.092% kept
Peak 1540 (7.42, 0.62, 60.31 ppm):
3 chemical-shift based assignments, quality = 0.918, support = 7.67, residual support = 24.4:
HN MET 26 - QB ALA 24 33.333% * 79.7469% (0.98 9.18 30.26) = 79.747% kept
HZ2 TRP 117 - QB ALA 24 33.333% * 11.0086% (0.73 1.71 1.18) = 11.009% kept
HE21 GLN 49 - QB ALA 24 33.333% * 9.2445% (0.61 1.72 1.21) = 9.244% kept
Peak 1541 (7.99, 0.62, 60.31 ppm):
4 chemical-shift based assignments, quality = 0.84, support = 4.11, residual support = 17.3:
O HN ALA 24 - QB ALA 24 25.000% * 91.4141% (0.84 10.0 4.38 18.89) = 91.414% kept
HN ALA 65 - QB ALA 24 25.000% * 7.6457% (1.00 1.0 1.40 0.42) = 7.646% kept
HN LYS+ 109 - QB ALA 24 25.000% * 0.8952% (0.61 1.0 0.27 0.02) = 0.895%
HD21 ASN 12 - QB ALA 24 25.000% * 0.0450% (0.41 1.0 0.02 0.02) = 0.045%
Peak 1542 (8.12, 0.62, 60.31 ppm):
7 chemical-shift based assignments, quality = 0.79, support = 4.58, residual support = 14.1:
HN GLY 25 - QB ALA 24 14.286% * 70.1928% (0.87 5.87 19.84) = 70.193% kept
HN THR 2 - QB ALA 24 14.286% * 18.3090% (0.73 1.83 0.45) = 18.309% kept
HN TYR 100 - QB ALA 24 14.286% * 8.6704% (0.49 1.29 1.00) = 8.670% kept
HN LEU 71 - QB ALA 24 14.286% * 2.1990% (0.25 0.64 0.14) = 2.199% kept
HN GLU- 8 - QB ALA 24 14.286% * 0.2750% (1.00 0.02 0.02) = 0.275%
HN LYS+ 119 - QB ALA 24 14.286% * 0.2302% (0.84 0.02 0.02) = 0.230%
HN THR 106 - QB ALA 24 14.286% * 0.1236% (0.45 0.02 0.02) = 0.124%
Peak 1543 (8.45, 0.62, 60.31 ppm):
5 chemical-shift based assignments, quality = 0.912, support = 4.65, residual support = 14.3:
HN LYS+ 69 - QB ALA 24 20.000% * 80.5512% (0.95 5.56 17.64) = 80.551% kept
HN ASP- 15 - QB ALA 24 20.000% * 11.1701% (0.99 0.74 0.26) = 11.170% kept
HN GLU- 89 - QB ALA 24 20.000% * 8.1499% (0.49 1.09 0.84) = 8.150% kept
HN ALA 13 - QB ALA 24 20.000% * 0.0682% (0.22 0.02 0.02) = 0.068%
HN SER 95 - QB ALA 24 20.000% * 0.0606% (0.20 0.02 0.02) = 0.061%
Peak 1544 (8.86, 0.62, 60.31 ppm):
3 chemical-shift based assignments, quality = 0.983, support = 5.39, residual support = 46.7:
HN TYR 5 - QB ALA 24 33.333% * 93.5474% (1.00 5.74 49.93) = 93.547% kept
HN MET 18 - QB ALA 24 33.333% * 5.1266% (0.92 0.34 0.02) = 5.127% kept
HN THR 62 - QB ALA 24 33.333% * 1.3260% (0.20 0.41 0.02) = 1.326% kept
Peak 1545 (6.43, 3.59, 54.81 ppm):
1 chemical-shift based assignment, quality = 0.432, support = 3.43, residual support = 49.9:
T QE TYR 5 - HA ALA 24 100.000% *100.0000% (0.43 10.00 3.43 49.93) = 100.000% kept
Peak 1546 (6.72, 3.59, 54.81 ppm):
2 chemical-shift based assignments, quality = 0.563, support = 4.1, residual support = 49.0:
T QD TYR 5 - HA ALA 24 50.000% * 98.2021% (0.56 10.00 4.17 49.93) = 98.202% kept
QD PHE 51 - HA ALA 24 50.000% * 1.7979% (0.58 1.00 0.35 0.02) = 1.798% kept
Peak 1547 (7.42, 3.59, 54.81 ppm):
3 chemical-shift based assignments, quality = 0.523, support = 4.01, residual support = 21.0:
HN MET 26 - HA ALA 24 33.333% * 68.1138% (0.58 5.07 30.26) = 68.114% kept
HZ2 TRP 117 - HA ALA 24 33.333% * 15.9749% (0.43 1.60 1.18) = 15.975% kept
HE21 GLN 49 - HA ALA 24 33.333% * 15.9113% (0.36 1.91 1.21) = 15.911% kept
Peak 1548 (8.00, 3.59, 54.81 ppm):
4 chemical-shift based assignments, quality = 0.587, support = 3.49, residual support = 18.3:
O HN ALA 24 - HA ALA 24 25.000% * 97.0005% (0.59 10.0 3.58 18.89) = 97.000% kept
HN ALA 65 - HA ALA 24 25.000% * 1.8387% (0.55 1.0 0.41 0.42) = 1.839% kept
HN LYS+ 109 - HA ALA 24 25.000% * 1.1415% (0.52 1.0 0.27 0.02) = 1.142% kept
HD21 ASN 12 - HA ALA 24 25.000% * 0.0194% (0.12 1.0 0.02 0.02) = 0.019%
Peak 1549 (8.12, 3.59, 54.81 ppm):
7 chemical-shift based assignments, quality = 0.582, support = 4.72, residual support = 19.4:
O HN GLY 25 - HA ALA 24 14.286% * 97.8652% (0.59 10.0 4.81 19.84) = 97.865% kept
HN THR 2 - HA ALA 24 14.286% * 1.8705% (0.29 1.0 0.78 0.45) = 1.871% kept
HN GLU- 8 - HA ALA 24 14.286% * 0.0886% (0.53 1.0 0.02 0.02) = 0.089%
HN TYR 100 - HA ALA 24 14.286% * 0.0717% (0.43 1.0 0.02 1.00) = 0.072%
HN LYS+ 119 - HA ALA 24 14.286% * 0.0599% (0.36 1.0 0.02 0.02) = 0.060%
HN THR 106 - HA ALA 24 14.286% * 0.0246% (0.15 1.0 0.02 0.02) = 0.025%
HN ALA 116 - HA ALA 24 14.286% * 0.0195% (0.12 1.0 0.02 0.02) = 0.020%
Peak 1550 (8.46, 3.59, 54.81 ppm):
3 chemical-shift based assignments, quality = 0.504, support = 4.87, residual support = 13.7:
HN LYS+ 69 - HA ALA 24 33.333% * 76.6573% (0.50 6.05 17.64) = 76.657% kept
HN GLU- 89 - HA ALA 24 33.333% * 16.0387% (0.57 1.10 0.84) = 16.039% kept
HN ASP- 15 - HA ALA 24 33.333% * 7.3040% (0.43 0.66 0.26) = 7.304% kept
Peak 1551 (8.86, 3.59, 54.81 ppm):
3 chemical-shift based assignments, quality = 0.589, support = 4.16, residual support = 46.3:
HN TYR 5 - HA ALA 24 33.333% * 92.6562% (0.59 4.46 49.93) = 92.656% kept
HN MET 18 - HA ALA 24 33.333% * 7.2614% (0.55 0.38 0.02) = 7.261% kept
HN THR 62 - HA ALA 24 33.333% * 0.0824% (0.12 0.02 0.02) = 0.082%
Peak 1552 (7.42, 4.08, 45.10 ppm):
3 chemical-shift based assignments, quality = 0.592, support = 4.95, residual support = 29.7:
O HN MET 26 - HA1 GLY 25 33.333% * 93.9028% (0.60 10.0 5.21 31.64) = 93.903% kept
HZ2 TRP 117 - HA1 GLY 25 33.333% * 3.3709% (0.45 1.0 0.97 0.16) = 3.371% kept
HE21 GLN 49 - HA1 GLY 25 33.333% * 2.7263% (0.37 1.0 0.94 0.20) = 2.726% kept
Peak 1553 (8.13, 4.08, 45.10 ppm):
8 chemical-shift based assignments, quality = 0.58, support = 3.71, residual support = 16.8:
O HN GLY 25 - HA1 GLY 25 12.500% * 99.6789% (0.58 10.0 3.73 16.82) = 99.679% kept
HN TYR 100 - HA1 GLY 25 12.500% * 0.0997% (0.58 1.0 0.02 0.02) = 0.100%
HN GLU- 8 - HA1 GLY 25 12.500% * 0.0682% (0.40 1.0 0.02 0.02) = 0.068%
HN ALA 116 - HA1 GLY 25 12.500% * 0.0433% (0.25 1.0 0.02 0.02) = 0.043%
HN LYS+ 119 - HA1 GLY 25 12.500% * 0.0359% (0.21 1.0 0.02 0.02) = 0.036%
HN SER 113 - HA1 GLY 25 12.500% * 0.0293% (0.17 1.0 0.02 0.02) = 0.029%
HN THR 2 - HA1 GLY 25 12.500% * 0.0263% (0.15 1.0 0.02 0.13) = 0.026%
HN TYR 107 - HA1 GLY 25 12.500% * 0.0185% (0.11 1.0 0.02 0.02) = 0.018%
Peak 1554 (8.45, 4.08, 45.10 ppm):
3 chemical-shift based assignments, quality = 0.594, support = 2.01, residual support = 4.15:
HN LYS+ 69 - HA1 GLY 25 33.333% * 56.5167% (0.61 2.34 5.80) = 56.517% kept
HN ASP- 15 - HA1 GLY 25 33.333% * 39.6489% (0.58 1.72 2.20) = 39.649% kept
HN GLU- 89 - HA1 GLY 25 33.333% * 3.8344% (0.47 0.21 0.02) = 3.834% kept
Peak 1555 (7.42, 3.56, 45.10 ppm):
3 chemical-shift based assignments, quality = 0.574, support = 4.46, residual support = 30.2:
O HN MET 26 - HA2 GLY 25 33.333% * 95.5049% (0.58 10.0 4.63 31.64) = 95.505% kept
HZ2 TRP 117 - HA2 GLY 25 33.333% * 2.5072% (0.43 1.0 0.71 0.16) = 2.507% kept
HE21 GLN 49 - HA2 GLY 25 33.333% * 1.9879% (0.36 1.0 0.67 0.20) = 1.988% kept
Peak 1556 (8.13, 3.56, 45.10 ppm):
8 chemical-shift based assignments, quality = 0.56, support = 3.16, residual support = 16.8:
O HN GLY 25 - HA2 GLY 25 12.500% * 99.6789% (0.56 10.0 3.17 16.82) = 99.679% kept
HN TYR 100 - HA2 GLY 25 12.500% * 0.0997% (0.56 1.0 0.02 0.02) = 0.100%
HN GLU- 8 - HA2 GLY 25 12.500% * 0.0682% (0.38 1.0 0.02 0.02) = 0.068%
HN ALA 116 - HA2 GLY 25 12.500% * 0.0433% (0.24 1.0 0.02 0.02) = 0.043%
HN LYS+ 119 - HA2 GLY 25 12.500% * 0.0359% (0.20 1.0 0.02 0.02) = 0.036%
HN SER 113 - HA2 GLY 25 12.500% * 0.0293% (0.17 1.0 0.02 0.02) = 0.029%
HN THR 2 - HA2 GLY 25 12.500% * 0.0263% (0.15 1.0 0.02 0.13) = 0.026%
HN TYR 107 - HA2 GLY 25 12.500% * 0.0185% (0.10 1.0 0.02 0.02) = 0.018%
Peak 1557 (8.45, 3.56, 45.10 ppm):
5 chemical-shift based assignments, quality = 0.554, support = 2.28, residual support = 4.17:
HN LYS+ 69 - HA2 GLY 25 20.000% * 58.4982% (0.56 2.85 5.80) = 58.498% kept
HN ASP- 15 - HA2 GLY 25 20.000% * 35.2215% (0.59 1.64 2.20) = 35.221% kept
HN GLU- 89 - HA2 GLY 25 20.000% * 6.0976% (0.29 0.58 0.02) = 6.098% kept
HN ALA 13 - HA2 GLY 25 20.000% * 0.0968% (0.13 0.02 0.02) = 0.097%
HN SER 95 - HA2 GLY 25 20.000% * 0.0860% (0.12 0.02 0.02) = 0.086%
Peak 1558 (3.92, 2.95, 31.84 ppm):
8 chemical-shift based assignments, quality = 0.822, support = 4.51, residual support = 55.7:
HB3 SER 27 - HG2 MET 26 12.500% * 63.5857% (0.86 6.29 84.65) = 63.586% kept
HD3 PRO 23 - HG2 MET 26 12.500% * 18.6877% (0.95 1.66 9.76) = 18.688% kept
HA2 GLY 76 - HG2 MET 26 12.500% * 7.4012% (0.97 0.65 0.02) = 7.401% kept
HA VAL 38 - HG2 MET 26 12.500% * 5.1716% (0.30 1.44 0.56) = 5.172% kept
HA LYS+ 33 - HG2 MET 26 12.500% * 4.9077% (0.25 1.69 0.92) = 4.908% kept
QA GLY 86 - HG2 MET 26 12.500% * 0.1693% (0.72 0.02 0.02) = 0.169%
HA GLU- 36 - HG2 MET 26 12.500% * 0.0408% (0.17 0.02 0.02) = 0.041%
QA GLY 87 - HG2 MET 26 12.500% * 0.0360% (0.15 0.02 0.02) = 0.036%
Peak 1559 (3.90, 2.00, 35.07 ppm):
10 chemical-shift based assignments, quality = 0.375, support = 3.05, residual support = 33.5:
T HD3 PRO 23 - HB3 MET 26 10.000% * 46.0172% (0.19 10.00 2.03 9.76) = 46.017% kept
HB3 SER 27 - HB3 MET 26 10.000% * 34.0554% (0.51 1.00 5.67 84.65) = 34.055% kept
HA LYS+ 33 - HB3 MET 26 10.000% * 7.8061% (0.66 1.00 1.00 0.92) = 7.806% kept
HA VAL 38 - HB3 MET 26 10.000% * 7.2676% (0.69 1.00 0.90 0.56) = 7.268% kept
HA2 GLY 76 - HB3 MET 26 10.000% * 2.3491% (0.22 1.00 0.92 0.02) = 2.349% kept
HB3 SER 67 - HB3 MET 26 10.000% * 2.2846% (0.24 1.00 0.81 2.52) = 2.285% kept
HA LEU 68 - HB3 MET 26 10.000% * 0.0742% (0.31 1.00 0.02 9.90) = 0.074%
HB3 SER 45 - HB3 MET 26 10.000% * 0.0742% (0.31 1.00 0.02 0.02) = 0.074%
HA1 GLY 108 - HB3 MET 26 10.000% * 0.0460% (0.19 1.00 0.02 0.28) = 0.046%
HA VAL 39 - HB3 MET 26 10.000% * 0.0255% (0.11 1.00 0.02 2.03) = 0.026%
Peak 1560 (7.42, 2.00, 35.07 ppm):
3 chemical-shift based assignments, quality = 0.679, support = 6.7, residual support = 147.8:
O HN MET 26 - HB3 MET 26 33.333% * 97.7609% (0.69 10.0 6.84 151.23) = 97.761% kept
HE21 GLN 49 - HB3 MET 26 33.333% * 1.8985% (0.42 1.0 0.63 0.02) = 1.898% kept
HZ2 TRP 117 - HB3 MET 26 33.333% * 0.3407% (0.51 1.0 0.09 0.02) = 0.341%
Peak 1561 (8.94, 2.00, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.507, support = 6.54, residual support = 84.5:
HN SER 27 - HB3 MET 26 50.000% * 99.8704% (0.51 6.55 84.65) = 99.870% kept
HN LEU 7 - HB3 MET 26 50.000% * 0.1296% (0.22 0.02 0.02) = 0.130%
Peak 1562 (7.41, 2.95, 31.84 ppm):
4 chemical-shift based assignments, quality = 0.732, support = 6.26, residual support = 133.8:
HN MET 26 - HG2 MET 26 25.000% * 88.4540% (0.79 6.94 151.23) = 88.454% kept
HN LYS+ 66 - HG2 MET 26 25.000% * 5.4723% (0.27 1.24 0.22) = 5.472% kept
HE21 GLN 49 - HG2 MET 26 25.000% * 5.4021% (0.34 0.99 0.02) = 5.402% kept
HZ2 TRP 117 - HG2 MET 26 25.000% * 0.6716% (0.44 0.09 0.02) = 0.672%
Peak 1563 (8.17, 2.95, 31.84 ppm):
10 chemical-shift based assignments, quality = 0.797, support = 0.789, residual support = 0.207:
HN LEU 31 - HG2 MET 26 10.000% * 21.3824% (0.60 1.35 0.43) = 21.382% kept
HN LYS+ 99 - HG2 MET 26 10.000% * 19.2206% (0.95 0.76 0.24) = 19.221% kept
HN GLY 108 - HG2 MET 26 10.000% * 18.2392% (0.95 0.72 0.28) = 18.239% kept
HN MET 96 - HG2 MET 26 10.000% * 15.7200% (0.91 0.65 0.02) = 15.720% kept
HN TYR 107 - HG2 MET 26 10.000% * 11.9183% (0.72 0.63 0.10) = 11.918% kept
HN GLY 87 - HG2 MET 26 10.000% * 6.3900% (0.68 0.36 0.02) = 6.390% kept
HN GLY 86 - HG2 MET 26 10.000% * 6.2796% (0.64 0.37 0.02) = 6.280% kept
HN GLY 64 - HG2 MET 26 10.000% * 0.3385% (0.64 0.02 0.02) = 0.338%
HN SER 113 - HG2 MET 26 10.000% * 0.2962% (0.56 0.02 0.02) = 0.296%
HN ALA 116 - HG2 MET 26 10.000% * 0.2151% (0.41 0.02 0.02) = 0.215%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1564 (8.95, 2.95, 31.84 ppm):
2 chemical-shift based assignments, quality = 0.933, support = 7.29, residual support = 84.6:
HN SER 27 - HG2 MET 26 50.000% * 99.9608% (0.93 7.29 84.65) = 99.961% kept
HN LEU 7 - HG2 MET 26 50.000% * 0.0392% (0.13 0.02 0.02) = 0.039%
Peak 1565 (7.42, 2.42, 31.84 ppm):
3 chemical-shift based assignments, quality = 0.91, support = 6.59, residual support = 142.8:
HN MET 26 - HG3 MET 26 33.333% * 94.4237% (0.94 6.95 151.23) = 94.424% kept
HE21 GLN 49 - HG3 MET 26 33.333% * 4.6299% (0.58 0.55 0.02) = 4.630% kept
HZ2 TRP 117 - HG3 MET 26 33.333% * 0.9464% (0.69 0.09 0.02) = 0.946%
Peak 1566 (8.17, 2.42, 31.84 ppm):
10 chemical-shift based assignments, quality = 0.768, support = 0.765, residual support = 0.194:
HN LYS+ 99 - HG3 MET 26 10.000% * 20.4906% (0.92 0.82 0.24) = 20.491% kept
HN LEU 31 - HG3 MET 26 10.000% * 19.6811% (0.58 1.25 0.43) = 19.681% kept
HN MET 96 - HG3 MET 26 10.000% * 16.8308% (0.88 0.70 0.02) = 16.831% kept
HN GLY 108 - HG3 MET 26 10.000% * 14.8005% (0.92 0.59 0.28) = 14.801% kept
HN TYR 107 - HG3 MET 26 10.000% * 12.6084% (0.69 0.67 0.10) = 12.608% kept
HN GLY 86 - HG3 MET 26 10.000% * 8.2253% (0.62 0.49 0.02) = 8.225% kept
HN GLY 87 - HG3 MET 26 10.000% * 6.5171% (0.66 0.36 0.02) = 6.517% kept
HN GLY 64 - HG3 MET 26 10.000% * 0.3370% (0.62 0.02 0.02) = 0.337%
HN SER 113 - HG3 MET 26 10.000% * 0.2950% (0.54 0.02 0.02) = 0.295%
HN ALA 116 - HG3 MET 26 10.000% * 0.2142% (0.39 0.02 0.02) = 0.214%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1567 (8.95, 2.42, 31.84 ppm):
2 chemical-shift based assignments, quality = 0.902, support = 6.6, residual support = 84.6:
HN SER 27 - HG3 MET 26 50.000% * 99.9567% (0.90 6.60 84.65) = 99.957% kept
HN LEU 7 - HG3 MET 26 50.000% * 0.0433% (0.13 0.02 0.02) = 0.043%
Peak 1568 (7.42, 2.19, 35.07 ppm):
3 chemical-shift based assignments, quality = 0.679, support = 7.04, residual support = 148.3:
O HN MET 26 - HB2 MET 26 33.333% * 98.0542% (0.69 10.0 7.17 151.23) = 98.054% kept
HE21 GLN 49 - HB2 MET 26 33.333% * 1.4206% (0.42 1.0 0.47 0.02) = 1.421% kept
HZ2 TRP 117 - HB2 MET 26 33.333% * 0.5252% (0.51 1.0 0.14 0.02) = 0.525%
Peak 1569 (8.95, 2.19, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.662, support = 6.55, residual support = 84.6:
HN SER 27 - HB2 MET 26 50.000% * 99.9564% (0.66 6.55 84.65) = 99.956% kept
HN LEU 7 - HB2 MET 26 50.000% * 0.0436% (0.09 0.02 0.02) = 0.044%
Peak 1570 (8.59, 2.19, 35.07 ppm):
5 chemical-shift based assignments, quality = 0.453, support = 0.02, residual support = 0.0956:
HN GLU- 19 - HB2 MET 26 20.000% * 42.1118% (0.70 0.02 0.02) = 42.112% kept
HN LEU 57 - HB2 MET 26 20.000% * 23.8948% (0.40 0.02 0.34) = 23.895% kept
HN GLU- 94 - HB2 MET 26 20.000% * 11.7347% (0.19 0.02 0.02) = 11.735% kept
HN LEU 61 - HB2 MET 26 20.000% * 11.7347% (0.19 0.02 0.02) = 11.735% kept
HN MET 1 - HB2 MET 26 20.000% * 10.5240% (0.17 0.02 0.02) = 10.524% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1572 (7.41, 4.25, 56.10 ppm):
8 chemical-shift based assignments, quality = 0.789, support = 6.89, residual support = 148.8:
O HN MET 26 - HA MET 26 12.500% * 98.3887% (0.80 10.0 7.00 151.23) = 98.389% kept
HE21 GLN 49 - HA MET 26 12.500% * 1.0664% (0.34 1.0 0.51 0.02) = 1.066% kept
HZ2 TRP 117 - HA MET 26 12.500% * 0.4499% (0.45 1.0 0.16 0.02) = 0.450%
HN LYS+ 66 - HA MET 26 12.500% * 0.0342% (0.28 1.0 0.02 0.22) = 0.034%
HN MET 26 - HA GLU- 101 12.500% * 0.0261% (0.21 1.0 0.02 0.02) = 0.026%
HZ2 TRP 117 - HA GLU- 101 12.500% * 0.0146% (0.12 1.0 0.02 0.02) = 0.015%
HE21 GLN 49 - HA GLU- 101 12.500% * 0.0111% (0.09 1.0 0.02 0.02) = 0.011%
HN LYS+ 66 - HA GLU- 101 12.500% * 0.0090% (0.07 1.0 0.02 0.02) = 0.009%
Peak 1573 (8.94, 4.25, 56.10 ppm):
4 chemical-shift based assignments, quality = 0.723, support = 6.03, residual support = 84.6:
O HN SER 27 - HA MET 26 25.000% * 99.9198% (0.72 10.0 6.03 84.65) = 99.920% kept
HN LEU 7 - HA MET 26 25.000% * 0.0425% (0.31 1.0 0.02 0.02) = 0.042%
HN SER 27 - HA GLU- 101 25.000% * 0.0265% (0.19 1.0 0.02 0.02) = 0.026%
HN LEU 7 - HA GLU- 101 25.000% * 0.0112% (0.08 1.0 0.02 0.02) = 0.011%
Peak 1574 (3.91, 2.19, 35.07 ppm):
6 chemical-shift based assignments, quality = 0.605, support = 4.28, residual support = 51.0:
HB3 SER 27 - HB2 MET 26 16.667% * 57.6637% (0.70 5.89 84.65) = 57.664% kept
HD3 PRO 23 - HB2 MET 26 16.667% * 21.6578% (0.53 2.89 9.76) = 21.658% kept
HA VAL 38 - HB2 MET 26 16.667% * 8.6006% (0.40 1.55 0.56) = 8.601% kept
HA LYS+ 33 - HB2 MET 26 16.667% * 6.5482% (0.34 1.37 0.92) = 6.548% kept
HA2 GLY 76 - HB2 MET 26 16.667% * 5.4417% (0.56 0.69 0.02) = 5.442% kept
QA GLY 86 - HB2 MET 26 16.667% * 0.0880% (0.31 0.02 0.02) = 0.088%
Peak 1575 (4.04, 2.19, 35.07 ppm):
4 chemical-shift based assignments, quality = 0.661, support = 0.914, residual support = 9.34:
T HD2 PRO 23 - HB2 MET 26 25.000% * 95.6218% (0.68 10.00 0.92 9.76) = 95.622% kept
HA1 GLY 40 - HB2 MET 26 25.000% * 4.2342% (0.37 1.00 0.75 0.02) = 4.234% kept
HA VAL 114 - HB2 MET 26 25.000% * 0.0963% (0.31 1.00 0.02 0.02) = 0.096%
HB THR 106 - HB2 MET 26 25.000% * 0.0478% (0.16 1.00 0.02 0.02) = 0.048%
Peak 1576 (3.91, 2.42, 31.84 ppm):
6 chemical-shift based assignments, quality = 0.817, support = 3.84, residual support = 53.8:
HB3 SER 27 - HG3 MET 26 16.667% * 62.2246% (0.95 5.45 84.65) = 62.225% kept
HD3 PRO 23 - HG3 MET 26 16.667% * 10.3200% (0.73 1.18 9.76) = 10.320% kept
HA LYS+ 33 - HG3 MET 26 16.667% * 9.3543% (0.46 1.68 0.92) = 9.354% kept
HA VAL 38 - HG3 MET 26 16.667% * 6.7038% (0.54 1.04 0.56) = 6.704% kept
HA2 GLY 76 - HG3 MET 26 16.667% * 6.3340% (0.76 0.69 0.02) = 6.334% kept
QA GLY 86 - HG3 MET 26 16.667% * 5.0633% (0.43 0.99 0.02) = 5.063% kept
Peak 1577 (2.94, 4.25, 56.10 ppm):
22 chemical-shift based assignments, quality = 0.702, support = 4.82, residual support = 132.9:
O T HG2 MET 26 - HA MET 26 4.545% * 87.8283% (0.68 10.0 10.00 5.39 151.23) = 87.828% kept
HE3 LYS+ 58 - HA MET 26 4.545% * 4.7100% (0.99 1.0 1.00 0.74 0.55) = 4.710% kept
HE2 LYS+ 33 - HA MET 26 4.545% * 4.4295% (0.99 1.0 1.00 0.69 0.92) = 4.429% kept
HB3 PHE 16 - HA MET 26 4.545% * 2.1496% (0.45 1.0 1.00 0.75 0.02) = 2.150% kept
T HG2 MET 26 - HA GLU- 101 4.545% * 0.2326% (0.18 1.0 10.00 0.02 0.02) = 0.233%
HB2 PHE 51 - HA MET 26 4.545% * 0.1147% (0.89 1.0 1.00 0.02 0.02) = 0.115%
HB3 TYR 107 - HA MET 26 4.545% * 0.1109% (0.86 1.0 1.00 0.02 0.10) = 0.111%
HB2 ASP- 55 - HA MET 26 4.545% * 0.0724% (0.56 1.0 1.00 0.02 0.02) = 0.072%
HB2 ASP- 30 - HA MET 26 4.545% * 0.0436% (0.34 1.0 1.00 0.02 0.02) = 0.044%
HB2 ASP- 63 - HA MET 26 4.545% * 0.0436% (0.34 1.0 1.00 0.02 0.02) = 0.044%
HB2 ASP- 70 - HA MET 26 4.545% * 0.0436% (0.34 1.0 1.00 0.02 0.02) = 0.044%
HE3 LYS+ 58 - HA GLU- 101 4.545% * 0.0338% (0.26 1.0 1.00 0.02 0.02) = 0.034%
HE2 LYS+ 33 - HA GLU- 101 4.545% * 0.0338% (0.26 1.0 1.00 0.02 0.02) = 0.034%
HB2 PHE 51 - HA GLU- 101 4.545% * 0.0304% (0.24 1.0 1.00 0.02 0.02) = 0.030%
HB3 TYR 107 - HA GLU- 101 4.545% * 0.0294% (0.23 1.0 1.00 0.02 0.02) = 0.029%
HD3 ARG+ 74 - HA MET 26 4.545% * 0.0197% (0.15 1.0 1.00 0.02 0.02) = 0.020%
HB2 ASP- 55 - HA GLU- 101 4.545% * 0.0192% (0.15 1.0 1.00 0.02 0.02) = 0.019%
HB3 PHE 16 - HA GLU- 101 4.545% * 0.0152% (0.12 1.0 1.00 0.02 0.02) = 0.015%
HB2 ASP- 63 - HA GLU- 101 4.545% * 0.0115% (0.09 1.0 1.00 0.02 0.02) = 0.012%
HB2 ASP- 30 - HA GLU- 101 4.545% * 0.0115% (0.09 1.0 1.00 0.02 0.02) = 0.012%
HB2 ASP- 70 - HA GLU- 101 4.545% * 0.0115% (0.09 1.0 1.00 0.02 0.02) = 0.012%
HD3 ARG+ 74 - HA GLU- 101 4.545% * 0.0052% (0.04 1.0 1.00 0.02 0.02) = 0.005%
Peak 1578 (2.42, 4.25, 56.10 ppm):
6 chemical-shift based assignments, quality = 0.991, support = 5.39, residual support = 150.7:
O T HG3 MET 26 - HA MET 26 16.667% * 99.6749% (0.99 10.0 10.00 5.40 151.23) = 99.675% kept
T HG3 MET 26 - HA GLU- 101 16.667% * 0.2639% (0.26 1.0 10.00 0.02 0.02) = 0.264%
HB3 ASP- 83 - HA MET 26 16.667% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.031%
HB3 ASP- 55 - HA MET 26 16.667% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.017%
HB3 ASP- 83 - HA GLU- 101 16.667% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008%
HB3 ASP- 55 - HA GLU- 101 16.667% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.005%
Peak 1579 (2.18, 4.25, 56.10 ppm):
22 chemical-shift based assignments, quality = 0.745, support = 4.29, residual support = 106.3:
O T HB2 MET 26 - HA MET 26 4.545% * 68.8317% (0.92 10.0 10.00 5.48 151.23) = 68.832% kept
O T QG GLU- 101 - HA GLU- 101 4.545% * 19.7443% (0.26 10.0 10.00 2.51 10.24) = 19.744% kept
T HG2 GLU- 3 - HA MET 26 4.545% * 5.1383% (0.86 1.0 10.00 0.16 0.02) = 5.138% kept
HG LEU 68 - HA MET 26 4.545% * 1.7105% (0.92 1.0 1.00 0.50 9.90) = 1.711% kept
T QG GLU- 101 - HA MET 26 4.545% * 0.7456% (1.00 1.0 10.00 0.02 0.02) = 0.746%
T QG GLU- 98 - HA MET 26 4.545% * 0.7390% (0.99 1.0 10.00 0.02 0.02) = 0.739%
T HG3 GLU- 19 - HA MET 26 4.545% * 0.7309% (0.98 1.0 10.00 0.02 0.02) = 0.731%
T QG GLU- 89 - HA MET 26 4.545% * 0.6883% (0.92 1.0 10.00 0.02 0.02) = 0.688%
HB2 LEU 68 - HA MET 26 4.545% * 0.5621% (0.98 1.0 1.00 0.15 9.90) = 0.562%
T QG GLU- 98 - HA GLU- 101 4.545% * 0.1957% (0.26 1.0 10.00 0.02 0.02) = 0.196%
T HG3 GLU- 19 - HA GLU- 101 4.545% * 0.1935% (0.26 1.0 10.00 0.02 0.02) = 0.194%
T HB2 MET 26 - HA GLU- 101 4.545% * 0.1823% (0.24 1.0 10.00 0.02 0.02) = 0.182%
T QG GLU- 89 - HA GLU- 101 4.545% * 0.1823% (0.24 1.0 10.00 0.02 0.02) = 0.182%
T HG2 GLU- 3 - HA GLU- 101 4.545% * 0.1713% (0.23 1.0 10.00 0.02 0.02) = 0.171%
HB2 GLU- 36 - HA MET 26 4.545% * 0.0541% (0.72 1.0 1.00 0.02 0.02) = 0.054%
HB ILE 48 - HA MET 26 4.545% * 0.0363% (0.49 1.0 1.00 0.02 0.02) = 0.036%
HG3 GLU- 36 - HA MET 26 4.545% * 0.0254% (0.34 1.0 1.00 0.02 0.02) = 0.025%
HB2 LEU 68 - HA GLU- 101 4.545% * 0.0194% (0.26 1.0 1.00 0.02 0.02) = 0.019%
HG LEU 68 - HA GLU- 101 4.545% * 0.0182% (0.24 1.0 1.00 0.02 0.02) = 0.018%
HB2 GLU- 36 - HA GLU- 101 4.545% * 0.0143% (0.19 1.0 1.00 0.02 0.02) = 0.014%
HB ILE 48 - HA GLU- 101 4.545% * 0.0096% (0.13 1.0 1.00 0.02 0.02) = 0.010%
HG3 GLU- 36 - HA GLU- 101 4.545% * 0.0067% (0.09 1.0 1.00 0.02 0.02) = 0.007%
Peak 1580 (1.99, 4.25, 56.10 ppm):
22 chemical-shift based assignments, quality = 0.985, support = 5.34, residual support = 149.8:
O T HB3 MET 26 - HA MET 26 4.545% * 99.0532% (0.99 10.0 10.00 5.40 151.23) = 99.053% kept
T HB3 MET 26 - HA GLU- 101 4.545% * 0.2623% (0.26 1.0 10.00 0.02 0.02) = 0.262%
HB2 GLU- 19 - HA MET 26 4.545% * 0.0958% (0.96 1.0 1.00 0.02 0.02) = 0.096%
QG MET 102 - HA MET 26 4.545% * 0.0861% (0.86 1.0 1.00 0.02 0.02) = 0.086%
HG2 PRO 17 - HA MET 26 4.545% * 0.0759% (0.76 1.0 1.00 0.02 0.02) = 0.076%
HB ILE 9 - HA MET 26 4.545% * 0.0759% (0.76 1.0 1.00 0.02 1.75) = 0.076%
HB3 LYS+ 34 - HA MET 26 4.545% * 0.0602% (0.60 1.0 1.00 0.02 0.02) = 0.060%
HG3 MET 46 - HA MET 26 4.545% * 0.0522% (0.52 1.0 1.00 0.02 0.02) = 0.052%
HG3 GLU- 60 - HA MET 26 4.545% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034%
HB2 LYS+ 33 - HA MET 26 4.545% * 0.0306% (0.31 1.0 1.00 0.02 0.92) = 0.031%
HB2 GLU- 19 - HA GLU- 101 4.545% * 0.0254% (0.25 1.0 1.00 0.02 0.02) = 0.025%
QG MET 102 - HA GLU- 101 4.545% * 0.0228% (0.23 1.0 1.00 0.02 4.38) = 0.023%
HB ILE 9 - HA GLU- 101 4.545% * 0.0201% (0.20 1.0 1.00 0.02 0.02) = 0.020%
HG2 PRO 17 - HA GLU- 101 4.545% * 0.0201% (0.20 1.0 1.00 0.02 0.02) = 0.020%
HB3 LYS+ 34 - HA GLU- 101 4.545% * 0.0159% (0.16 1.0 1.00 0.02 0.02) = 0.016%
HG3 PRO 23 - HA MET 26 4.545% * 0.0153% (0.15 1.0 1.00 0.02 9.76) = 0.015%
HB3 GLU- 36 - HA MET 26 4.545% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015%
HG3 MET 46 - HA GLU- 101 4.545% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.014%
HG3 GLU- 60 - HA GLU- 101 4.545% * 0.0090% (0.09 1.0 1.00 0.02 0.02) = 0.009%
HB2 LYS+ 33 - HA GLU- 101 4.545% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.008%
HG3 PRO 23 - HA GLU- 101 4.545% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.004%
HB3 GLU- 36 - HA GLU- 101 4.545% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.004%
Peak 1581 (1.83, 2.95, 31.84 ppm):
9 chemical-shift based assignments, quality = 0.781, support = 1.67, residual support = 0.994:
HB2 LEU 50 - HG2 MET 26 11.111% * 26.1804% (0.95 1.00 2.69 1.41) = 26.180% kept
T HB3 MET 46 - HG2 MET 26 11.111% * 21.8404% (0.60 10.00 0.36 0.02) = 21.840% kept
HG2 LYS+ 32 - HG2 MET 26 11.111% * 18.3742% (0.98 1.00 1.82 1.65) = 18.374% kept
QB LYS+ 32 - HG2 MET 26 11.111% * 11.1748% (0.44 1.00 2.47 1.65) = 11.175% kept
HB2 LEU 35 - HG2 MET 26 11.111% * 10.6595% (0.79 1.00 1.32 0.62) = 10.660% kept
HG LEU 35 - HG2 MET 26 11.111% * 10.2464% (0.79 1.00 1.27 0.62) = 10.246% kept
HG3 PRO 17 - HG2 MET 26 11.111% * 1.4026% (0.41 1.00 0.34 0.02) = 1.403% kept
HB VAL 82 - HG2 MET 26 11.111% * 0.0906% (0.44 1.00 0.02 0.02) = 0.091%
HB2 LYS+ 58 - HG2 MET 26 11.111% * 0.0312% (0.15 1.00 0.02 0.55) = 0.031%
Peak 1582 (1.28, 2.95, 31.84 ppm):
11 chemical-shift based assignments, quality = 0.605, support = 1.04, residual support = 1.64:
T HG LEU 50 - HG2 MET 26 9.091% * 67.8794% (0.64 10.00 0.71 1.41) = 67.879% kept
QG2 THR 10 - HG2 MET 26 9.091% * 18.4111% (0.45 1.00 2.71 3.40) = 18.411% kept
HB3 LEU 31 - HG2 MET 26 9.091% * 5.7670% (0.82 1.00 0.47 0.43) = 5.767% kept
HG LEU 31 - HG2 MET 26 9.091% * 4.3434% (0.44 1.00 0.66 0.43) = 4.343% kept
QG LYS+ 99 - HG2 MET 26 9.091% * 2.1862% (0.99 1.00 0.15 0.24) = 2.186% kept
HB3 LYS+ 58 - HG2 MET 26 9.091% * 0.4117% (0.26 1.00 0.11 0.55) = 0.412%
HG13 ILE 79 - HG2 MET 26 9.091% * 0.2950% (0.99 1.00 0.02 0.02) = 0.295%
QB ALA 116 - HG2 MET 26 9.091% * 0.2924% (0.98 1.00 0.02 0.02) = 0.292%
QG LYS+ 21 - HG2 MET 26 9.091% * 0.2026% (0.68 1.00 0.02 0.02) = 0.203%
QG LYS+ 92 - HG2 MET 26 9.091% * 0.1107% (0.37 1.00 0.02 0.02) = 0.111%
HG12 ILE 48 - HG2 MET 26 9.091% * 0.1006% (0.34 1.00 0.02 0.02) = 0.101%
Peak 1583 (0.85, 2.95, 31.84 ppm):
12 chemical-shift based assignments, quality = 0.846, support = 1.79, residual support = 3.12:
QG2 ILE 9 - HG2 MET 26 8.333% * 23.0961% (0.97 2.14 1.75) = 23.096% kept
QG2 THR 10 - HG2 MET 26 8.333% * 21.7036% (0.72 2.71 3.40) = 21.704% kept
QG2 VAL 39 - HG2 MET 26 8.333% * 19.7157% (0.95 1.85 2.03) = 19.716% kept
QD1 LEU 68 - HG2 MET 26 8.333% * 14.3298% (0.88 1.45 9.90) = 14.330% kept
QD1 LEU 50 - HG2 MET 26 8.333% * 7.4670% (0.52 1.29 1.41) = 7.467% kept
QG1 VAL 84 - HG2 MET 26 8.333% * 3.9993% (0.98 0.37 0.20) = 3.999% kept
QG2 ILE 79 - HG2 MET 26 8.333% * 3.5956% (0.75 0.43 0.02) = 3.596% kept
QD2 LEU 37 - HG2 MET 26 8.333% * 2.6841% (0.82 0.29 0.02) = 2.684% kept
QD1 ILE 9 - HG2 MET 26 8.333% * 2.6474% (0.99 0.24 1.75) = 2.647% kept
QD1 LEU 7 - HG2 MET 26 8.333% * 0.4508% (0.30 0.13 0.02) = 0.451%
QG2 VAL 84 - HG2 MET 26 8.333% * 0.1767% (0.79 0.02 0.20) = 0.177%
HG LEU 71 - HG2 MET 26 8.333% * 0.1339% (0.60 0.02 0.02) = 0.134%
Peak 1584 (0.61, 2.95, 31.84 ppm):
5 chemical-shift based assignments, quality = 0.667, support = 2.87, residual support = 18.6:
QB ALA 24 - HG2 MET 26 20.000% * 59.0186% (0.79 3.69 30.26) = 59.019% kept
QD1 LEU 35 - HG2 MET 26 20.000% * 16.2134% (0.68 1.18 0.62) = 16.213% kept
QG1 VAL 4 - HG2 MET 26 20.000% * 16.0194% (0.48 1.65 2.11) = 16.019% kept
QG2 THR 10 - HG2 MET 26 20.000% * 8.5987% (0.16 2.71 3.40) = 8.599% kept
QD2 LEU 68 - HG2 MET 26 20.000% * 0.1500% (0.37 0.02 9.90) = 0.150%
Peak 1585 (2.19, 2.42, 31.84 ppm):
12 chemical-shift based assignments, quality = 0.83, support = 5.29, residual support = 140.9:
O T HB2 MET 26 - HG3 MET 26 8.333% * 92.8719% (0.86 10.0 10.00 5.66 151.23) = 92.872% kept
HG2 PRO 23 - HG3 MET 26 8.333% * 2.6511% (0.39 1.0 1.00 1.25 9.76) = 2.651% kept
HG LEU 68 - HG3 MET 26 8.333% * 1.5821% (0.86 1.0 1.00 0.34 9.90) = 1.582% kept
QG GLU- 89 - HG3 MET 26 8.333% * 1.2843% (0.86 1.0 1.00 0.28 0.02) = 1.284% kept
HG3 GLU- 36 - HG3 MET 26 8.333% * 0.8137% (0.80 1.0 1.00 0.19 0.02) = 0.814%
HG2 GLU- 3 - HG3 MET 26 8.333% * 0.4482% (0.90 1.0 1.00 0.09 0.02) = 0.448%
HG3 GLU- 19 - HG3 MET 26 8.333% * 0.0829% (0.76 1.0 1.00 0.02 0.02) = 0.083%
HB2 LEU 68 - HG3 MET 26 8.333% * 0.0829% (0.76 1.0 1.00 0.02 9.90) = 0.083%
QG GLU- 101 - HG3 MET 26 8.333% * 0.0711% (0.66 1.0 1.00 0.02 0.02) = 0.071%
QG GLU- 98 - HG3 MET 26 8.333% * 0.0628% (0.58 1.0 1.00 0.02 0.02) = 0.063%
HB2 GLU- 36 - HG3 MET 26 8.333% * 0.0258% (0.24 1.0 1.00 0.02 0.02) = 0.026%
HG2 GLN 49 - HG3 MET 26 8.333% * 0.0231% (0.21 1.0 1.00 0.02 0.02) = 0.023%
Peak 1586 (1.83, 2.42, 31.84 ppm):
9 chemical-shift based assignments, quality = 0.799, support = 1.36, residual support = 1.21:
HG2 LYS+ 32 - HG3 MET 26 11.111% * 34.9320% (0.95 1.93 1.65) = 34.932% kept
HB2 LEU 50 - HG3 MET 26 11.111% * 18.3647% (0.92 1.05 1.41) = 18.365% kept
HG LEU 35 - HG3 MET 26 11.111% * 17.4592% (0.76 1.20 0.62) = 17.459% kept
QB LYS+ 32 - HG3 MET 26 11.111% * 12.4217% (0.43 1.53 1.65) = 12.422% kept
HB2 LEU 35 - HG3 MET 26 11.111% * 9.5567% (0.76 0.66 0.62) = 9.557% kept
HB3 MET 46 - HG3 MET 26 11.111% * 5.1698% (0.58 0.47 0.02) = 5.170% kept
HG3 PRO 17 - HG3 MET 26 11.111% * 1.8772% (0.39 0.25 0.02) = 1.877% kept
HB VAL 82 - HG3 MET 26 11.111% * 0.1627% (0.43 0.02 0.02) = 0.163%
HB2 LYS+ 58 - HG3 MET 26 11.111% * 0.0560% (0.15 0.02 0.55) = 0.056%
Peak 1587 (1.99, 2.19, 35.07 ppm):
11 chemical-shift based assignments, quality = 0.617, support = 5.22, residual support = 127.0:
O T HB3 MET 26 - HB2 MET 26 9.091% * 83.1171% (0.70 10.0 10.00 5.64 151.23) = 83.117% kept
T HG3 PRO 23 - HB2 MET 26 9.091% * 12.8531% (0.11 1.0 10.00 3.99 9.76) = 12.853% kept
HB2 GLU- 19 - HB2 MET 26 9.091% * 2.3602% (0.68 1.0 1.00 0.59 0.02) = 2.360% kept
HB ILE 9 - HB2 MET 26 9.091% * 1.2566% (0.53 1.0 1.00 0.39 1.75) = 1.257% kept
T HB3 GLU- 36 - HB2 MET 26 9.091% * 0.1285% (0.11 1.0 10.00 0.02 0.02) = 0.129%
QG MET 102 - HB2 MET 26 9.091% * 0.0723% (0.61 1.0 1.00 0.02 0.02) = 0.072%
HG2 PRO 17 - HB2 MET 26 9.091% * 0.0637% (0.53 1.0 1.00 0.02 0.02) = 0.064%
HB3 LYS+ 34 - HB2 MET 26 9.091% * 0.0505% (0.42 1.0 1.00 0.02 0.02) = 0.051%
HG3 MET 46 - HB2 MET 26 9.091% * 0.0438% (0.37 1.0 1.00 0.02 0.02) = 0.044%
HG3 GLU- 60 - HB2 MET 26 9.091% * 0.0284% (0.24 1.0 1.00 0.02 0.02) = 0.028%
HB2 LYS+ 33 - HB2 MET 26 9.091% * 0.0257% (0.22 1.0 1.00 0.02 0.92) = 0.026%
Peak 1588 (0.84, 2.19, 35.07 ppm):
12 chemical-shift based assignments, quality = 0.495, support = 1.57, residual support = 6.0:
T QD1 LEU 68 - HB2 MET 26 8.333% * 50.7879% (0.45 10.00 1.32 9.90) = 50.788% kept
QG2 THR 10 - HB2 MET 26 8.333% * 12.7264% (0.49 1.00 3.03 3.40) = 12.726% kept
QG2 ILE 9 - HB2 MET 26 8.333% * 12.6015% (0.68 1.00 2.20 1.75) = 12.601% kept
QG2 VAL 39 - HB2 MET 26 8.333% * 10.4258% (0.69 1.00 1.79 2.03) = 10.426% kept
T QD1 LEU 50 - HB2 MET 26 8.333% * 7.2662% (0.19 10.00 0.44 1.41) = 7.266% kept
QG2 ILE 79 - HB2 MET 26 8.333% * 2.3843% (0.68 1.00 0.42 0.02) = 2.384% kept
QG2 VAL 84 - HB2 MET 26 8.333% * 1.6194% (0.69 1.00 0.28 0.20) = 1.619% kept
QD2 LEU 37 - HB2 MET 26 8.333% * 1.0321% (0.40 1.00 0.31 0.02) = 1.032% kept
QD1 ILE 9 - HB2 MET 26 8.333% * 0.9172% (0.63 1.00 0.17 1.75) = 0.917%
QG1 VAL 84 - HB2 MET 26 8.333% * 0.1125% (0.66 1.00 0.02 0.20) = 0.112%
HG LEU 71 - HB2 MET 26 8.333% * 0.1031% (0.61 1.00 0.02 0.02) = 0.103%
QD2 LEU 61 - HB2 MET 26 8.333% * 0.0235% (0.14 1.00 0.02 0.02) = 0.024%
Peak 1589 (0.84, 2.00, 35.07 ppm):
12 chemical-shift based assignments, quality = 0.633, support = 1.81, residual support = 2.18:
T QG2 ILE 9 - HB3 MET 26 8.333% * 66.5547% (0.68 10.00 1.91 1.75) = 66.555% kept
QG2 THR 10 - HB3 MET 26 8.333% * 7.8361% (0.49 1.00 3.08 3.40) = 7.836% kept
T QD1 ILE 9 - HB3 MET 26 8.333% * 7.7994% (0.63 10.00 0.24 1.75) = 7.799% kept
QG2 VAL 39 - HB3 MET 26 8.333% * 7.5457% (0.69 1.00 2.13 2.03) = 7.546% kept
QD1 LEU 68 - HB3 MET 26 8.333% * 4.5667% (0.45 1.00 1.96 9.90) = 4.567% kept
QG1 VAL 84 - HB3 MET 26 8.333% * 2.8662% (0.66 1.00 0.84 0.20) = 2.866% kept
QD2 LEU 37 - HB3 MET 26 8.333% * 1.0647% (0.40 1.00 0.52 0.02) = 1.065% kept
QG2 VAL 84 - HB3 MET 26 8.333% * 0.9726% (0.69 1.00 0.27 0.20) = 0.973%
T QG2 ILE 79 - HB3 MET 26 8.333% * 0.6969% (0.68 10.00 0.02 0.02) = 0.697%
HG LEU 71 - HB3 MET 26 8.333% * 0.0626% (0.61 1.00 0.02 0.02) = 0.063%
QD1 LEU 50 - HB3 MET 26 8.333% * 0.0201% (0.19 1.00 0.02 1.41) = 0.020%
QD2 LEU 61 - HB3 MET 26 8.333% * 0.0143% (0.14 1.00 0.02 0.02) = 0.014%
Peak 1590 (0.62, 2.00, 35.07 ppm):
5 chemical-shift based assignments, quality = 0.563, support = 2.77, residual support = 19.8:
QB ALA 24 - HB3 MET 26 20.000% * 62.1731% (0.68 3.30 30.26) = 62.173% kept
QG1 VAL 4 - HB3 MET 26 20.000% * 23.7071% (0.51 1.67 2.11) = 23.707% kept
QG2 THR 10 - HB3 MET 26 20.000% * 10.0578% (0.12 3.08 3.40) = 10.058% kept
QD1 LEU 35 - HB3 MET 26 20.000% * 2.9410% (0.31 0.34 0.62) = 2.941% kept
QD2 LEU 68 - HB3 MET 26 20.000% * 1.1210% (0.14 0.29 9.90) = 1.121% kept
Peak 1591 (4.70, 4.29, 23.75 ppm):
5 chemical-shift based assignments, quality = 0.706, support = 3.72, residual support = 48.0:
O T HA SER 27 - HB2 SER 27 20.000% * 98.1762% (0.71 10.0 10.00 3.79 48.87) = 98.176% kept
HA ASP- 63 - HB2 SER 27 20.000% * 1.5663% (0.87 1.0 1.00 0.26 0.02) = 1.566% kept
HA ASN 88 - HB2 SER 27 20.000% * 0.1273% (0.91 1.0 1.00 0.02 0.79) = 0.127%
HA ASP- 52 - HB2 SER 27 20.000% * 0.0676% (0.49 1.0 1.00 0.02 0.02) = 0.068%
HA MET 18 - HB2 SER 27 20.000% * 0.0625% (0.45 1.0 1.00 0.02 0.02) = 0.063%
Peak 1592 (3.91, 4.29, 23.75 ppm):
6 chemical-shift based assignments, quality = 0.896, support = 4.0, residual support = 45.2:
O T HB3 SER 27 - HB2 SER 27 16.667% * 92.4986% (0.91 10.0 10.00 4.26 48.87) = 92.499% kept
HA2 GLY 76 - HB2 SER 27 16.667% * 3.6308% (0.77 1.0 1.00 0.93 0.02) = 3.631% kept
HA VAL 38 - HB2 SER 27 16.667% * 2.3478% (0.49 1.0 1.00 0.96 0.02) = 2.348% kept
HD3 PRO 23 - HB2 SER 27 16.667% * 1.4355% (0.74 1.0 1.00 0.38 0.11) = 1.435% kept
QA GLY 86 - HB2 SER 27 16.667% * 0.0454% (0.45 1.0 1.00 0.02 0.02) = 0.045%
HA LYS+ 33 - HB2 SER 27 16.667% * 0.0418% (0.41 1.0 1.00 0.02 0.02) = 0.042%
Peak 1593 (4.30, 3.91, 23.75 ppm):
9 chemical-shift based assignments, quality = 0.962, support = 4.25, residual support = 48.7:
O T HB2 SER 27 - HB3 SER 27 11.111% * 99.6306% (0.97 10.0 10.00 4.26 48.87) = 99.631% kept
HA VAL 82 - HB3 SER 27 11.111% * 0.0862% (0.84 1.0 1.00 0.02 0.02) = 0.086%
HA LYS+ 109 - HB3 SER 27 11.111% * 0.0789% (0.76 1.0 1.00 0.02 0.02) = 0.079%
HA THR 111 - HB3 SER 27 11.111% * 0.0584% (0.57 1.0 1.00 0.02 0.02) = 0.058%
HA ASP- 55 - HB3 SER 27 11.111% * 0.0424% (0.41 1.0 1.00 0.02 0.02) = 0.042%
HA SER 95 - HB3 SER 27 11.111% * 0.0387% (0.38 1.0 1.00 0.02 0.02) = 0.039%
HB THR 62 - HB3 SER 27 11.111% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.026%
HA ASP- 75 - HB3 SER 27 11.111% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.023%
HA LEU 35 - HB3 SER 27 11.111% * 0.0159% (0.15 1.0 1.00 0.02 0.91) = 0.016%
Peak 1594 (4.70, 3.91, 23.75 ppm):
5 chemical-shift based assignments, quality = 0.535, support = 4.34, residual support = 47.5:
O T HA SER 27 - HB3 SER 27 20.000% * 97.1550% (0.53 10.0 10.00 4.46 48.87) = 97.155% kept
HA ASN 88 - HB3 SER 27 20.000% * 2.4683% (0.97 1.0 1.00 0.28 0.79) = 2.468% kept
HA ASP- 63 - HB3 SER 27 20.000% * 0.1843% (1.00 1.0 1.00 0.02 0.02) = 0.184%
HA ASP- 52 - HB3 SER 27 20.000% * 0.1411% (0.76 1.0 1.00 0.02 0.02) = 0.141%
HA MET 18 - HB3 SER 27 20.000% * 0.0513% (0.28 1.0 1.00 0.02 0.02) = 0.051%
Peak 1595 (2.59, 4.29, 23.75 ppm):
8 chemical-shift based assignments, quality = 0.471, support = 1.03, residual support = 17.9:
QB ASN 29 - HB2 SER 27 12.500% * 83.5485% (0.41 1.23 21.37) = 83.548% kept
HB3 TYR 5 - HB2 SER 27 12.500% * 3.0261% (0.92 0.02 0.02) = 3.026% kept
HB3 ASP- 93 - HB2 SER 27 12.500% * 2.9728% (0.90 0.02 0.02) = 2.973% kept
HB3 HIS 80 - HB2 SER 27 12.500% * 2.8689% (0.87 0.02 0.02) = 2.869% kept
HB3 ASP- 75 - HB2 SER 27 12.500% * 2.4285% (0.74 0.02 0.02) = 2.429% kept
QG MET 18 - HB2 SER 27 12.500% * 2.0833% (0.63 0.02 0.02) = 2.083% kept
HB3 ASP- 6 - HB2 SER 27 12.500% * 1.5956% (0.49 0.02 0.02) = 1.596% kept
QE LYS+ 99 - HB2 SER 27 12.500% * 1.4762% (0.45 0.02 0.02) = 1.476% kept
Peak 1596 (8.95, 4.29, 23.75 ppm):
2 chemical-shift based assignments, quality = 0.852, support = 5.53, residual support = 48.9:
O HN SER 27 - HB2 SER 27 50.000% * 99.9833% (0.85 10.0 5.53 48.87) = 99.983% kept
HN LEU 7 - HB2 SER 27 50.000% * 0.0167% (0.14 1.0 0.02 0.02) = 0.017%
Peak 1597 (9.34, 4.29, 23.75 ppm):
1 chemical-shift based assignment, quality = 0.634, support = 6.73, residual support = 21.4:
HN ASN 29 - HB2 SER 27 100.000% *100.0000% (0.63 6.73 21.37) = 100.000% kept
Peak 1598 (8.94, 3.91, 23.75 ppm):
2 chemical-shift based assignments, quality = 0.687, support = 7.64, residual support = 48.8:
O HN SER 27 - HB3 SER 27 50.000% * 99.9504% (0.69 10.0 7.65 48.87) = 99.950% kept
HN LEU 7 - HB3 SER 27 50.000% * 0.0496% (0.34 1.0 0.02 0.02) = 0.050%
Peak 1599 (9.34, 3.91, 23.75 ppm):
1 chemical-shift based assignment, quality = 0.923, support = 5.96, residual support = 21.4:
HN ASN 29 - HB3 SER 27 100.000% *100.0000% (0.92 5.96 21.37) = 100.000% kept
Peak 1600 (5.20, 3.91, 23.75 ppm):
1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.666:
HA LEU 50 - HB3 SER 27 100.000% *100.0000% (0.15 0.02 0.67) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1601 (5.20, 4.29, 23.75 ppm):
1 chemical-shift based assignment, quality = 0.142, support = 0.02, residual support = 0.666:
HA LEU 50 - HB2 SER 27 100.000% *100.0000% (0.14 0.02 0.67) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1602 (8.30, 4.29, 23.75 ppm):
6 chemical-shift based assignments, quality = 0.627, support = 5.03, residual support = 25.3:
HN LEU 28 - HB2 SER 27 16.667% * 74.6028% (0.60 6.51 33.81) = 74.603% kept
HN MET 102 - HB2 SER 27 16.667% * 15.2786% (0.87 0.91 0.25) = 15.279% kept
HN VAL 39 - HB2 SER 27 16.667% * 3.7619% (0.67 0.29 0.28) = 3.762% kept
HN SER 103 - HB2 SER 27 16.667% * 2.4971% (0.35 0.38 0.02) = 2.497% kept
HN GLN 56 - HB2 SER 27 16.667% * 2.1781% (0.45 0.25 0.02) = 2.178% kept
HN ASP- 55 - HB2 SER 27 16.667% * 1.6815% (0.26 0.34 0.02) = 1.682% kept
Peak 1603 (8.30, 3.91, 23.75 ppm):
6 chemical-shift based assignments, quality = 0.671, support = 4.48, residual support = 24.1:
HN LEU 28 - HB3 SER 27 16.667% * 71.0451% (0.65 6.05 33.81) = 71.045% kept
HN MET 102 - HB3 SER 27 16.667% * 13.4155% (0.95 0.78 0.25) = 13.415% kept
HN VAL 39 - HB3 SER 27 16.667% * 6.2154% (0.73 0.47 0.28) = 6.215% kept
HN GLN 56 - HB3 SER 27 16.667% * 5.0658% (0.49 0.57 0.02) = 5.066% kept
HN SER 103 - HB3 SER 27 16.667% * 2.5351% (0.38 0.37 0.02) = 2.535% kept
HN ASP- 55 - HB3 SER 27 16.667% * 1.7231% (0.28 0.34 0.02) = 1.723% kept
Peak 1604 (2.09, 1.34, 40.57 ppm):
7 chemical-shift based assignments, quality = 0.8, support = 4.92, residual support = 160.9:
O T HB2 LEU 28 - HB3 LEU 28 14.286% * 98.2257% (0.80 10.0 10.00 5.00 163.79) = 98.226% kept
HG3 GLN 56 - HB3 LEU 28 14.286% * 1.6447% (0.82 1.0 1.00 0.33 0.02) = 1.645% kept
HB VAL 43 - HB3 LEU 28 14.286% * 0.0567% (0.46 1.0 1.00 0.02 0.02) = 0.057%
HB2 LYS+ 34 - HB3 LEU 28 14.286% * 0.0223% (0.18 1.0 1.00 0.02 0.02) = 0.022%
HB2 LEU 31 - HB3 LEU 28 14.286% * 0.0175% (0.14 1.0 1.00 0.02 2.93) = 0.018%
HB VAL 38 - HB3 LEU 28 14.286% * 0.0175% (0.14 1.0 1.00 0.02 0.10) = 0.018%
HB2 GLN 56 - HB3 LEU 28 14.286% * 0.0155% (0.13 1.0 1.00 0.02 0.02) = 0.015%
Peak 1605 (3.52, 2.09, 40.57 ppm):
1 chemical-shift based assignment, quality = 0.709, support = 7.66, residual support = 127.3:
T HA2 GLY 64 - HB2 LEU 28 100.000% *100.0000% (0.71 10.00 7.66 127.31) = 100.000% kept
Peak 1606 (3.52, 1.34, 40.57 ppm):
1 chemical-shift based assignment, quality = 0.561, support = 7.66, residual support = 127.3:
T HA2 GLY 64 - HB3 LEU 28 100.000% *100.0000% (0.56 10.00 7.66 127.31) = 100.000% kept
Peak 1607 (3.52, 1.37, 27.31 ppm):
2 chemical-shift based assignments, quality = 0.861, support = 7.36, residual support = 126.3:
HA2 GLY 64 - HG LEU 28 50.000% * 99.2219% (0.87 1.00 7.42 127.31) = 99.222% kept
T HA2 GLY 64 - HG3 ARG+ 47 50.000% * 0.7781% (0.25 10.00 0.02 0.02) = 0.778%
Peak 1608 (3.52, 0.51, 25.37 ppm):
1 chemical-shift based assignment, quality = 0.687, support = 10.4, residual support = 127.3:
T HA2 GLY 64 - QD1 LEU 28 100.000% *100.0000% (0.69 10.00 10.38 127.31) = 100.000% kept
Peak 1609 (3.53, 0.80, 24.07 ppm):
1 chemical-shift based assignment, quality = 0.98, support = 8.56, residual support = 127.3:
T HA2 GLY 64 - QD2 LEU 28 100.000% *100.0000% (0.98 10.00 8.56 127.31) = 100.000% kept
Peak 1610 (3.82, 1.34, 40.57 ppm):
6 chemical-shift based assignments, quality = 0.402, support = 5.88, residual support = 125.3:
T HA1 GLY 64 - HB3 LEU 28 16.667% * 98.3762% (0.40 10.00 5.98 127.31) = 98.376% kept
HA LEU 31 - HB3 LEU 28 16.667% * 1.2733% (0.82 1.00 0.13 2.93) = 1.273% kept
QB SER 113 - HB3 LEU 28 16.667% * 0.1688% (0.68 1.00 0.02 0.11) = 0.169%
HA2 GLY 108 - HB3 LEU 28 16.667% * 0.0689% (0.28 1.00 0.02 0.02) = 0.069%
QB SER 103 - HB3 LEU 28 16.667% * 0.0624% (0.25 1.00 0.02 0.38) = 0.062%
HD2 PRO 17 - HB3 LEU 28 16.667% * 0.0504% (0.20 1.00 0.02 0.02) = 0.050%
Peak 1611 (3.82, 2.09, 40.57 ppm):
6 chemical-shift based assignments, quality = 0.396, support = 5.95, residual support = 126.6:
T HA1 GLY 64 - HB2 LEU 28 16.667% * 99.4414% (0.40 10.00 5.98 127.31) = 99.441% kept
HA LEU 31 - HB2 LEU 28 16.667% * 0.2043% (0.82 1.00 0.02 2.93) = 0.204%
QB SER 113 - HB2 LEU 28 16.667% * 0.1706% (0.68 1.00 0.02 0.11) = 0.171%
HA2 GLY 108 - HB2 LEU 28 16.667% * 0.0697% (0.28 1.00 0.02 0.02) = 0.070%
QB SER 103 - HB2 LEU 28 16.667% * 0.0631% (0.25 1.00 0.02 0.38) = 0.063%
HD2 PRO 17 - HB2 LEU 28 16.667% * 0.0509% (0.20 1.00 0.02 0.02) = 0.051%
Peak 1612 (3.86, 2.61, 37.98 ppm):
11 chemical-shift based assignments, quality = 0.353, support = 5.7, residual support = 80.7:
T HA1 GLY 64 - QB ASN 29 9.091% * 96.8360% (0.36 10.00 5.88 83.33) = 96.836% kept
HA LEU 68 - QB ASN 29 9.091% * 1.7091% (0.43 1.00 0.30 0.02) = 1.709% kept
QB SER 95 - QB ASN 29 9.091% * 0.2314% (0.85 1.00 0.02 0.02) = 0.231%
HB THR 41 - QB ASN 29 9.091% * 0.2314% (0.85 1.00 0.02 0.02) = 0.231%
HA VAL 39 - QB ASN 29 9.091% * 0.2155% (0.79 1.00 0.02 0.02) = 0.216%
HD2 PRO 17 - QB ASN 29 9.091% * 0.1669% (0.61 1.00 0.02 0.02) = 0.167%
HA1 GLY 108 - QB ASN 29 9.091% * 0.1669% (0.61 1.00 0.02 0.02) = 0.167%
QB SER 103 - QB ASN 29 9.091% * 0.1461% (0.54 1.00 0.02 0.02) = 0.146%
HB3 SER 67 - QB ASN 29 9.091% * 0.1461% (0.54 1.00 0.02 1.22) = 0.146%
HB3 SER 45 - QB ASN 29 9.091% * 0.1157% (0.43 1.00 0.02 0.02) = 0.116%
QB SER 113 - QB ASN 29 9.091% * 0.0349% (0.13 1.00 0.02 0.02) = 0.035%
Peak 1613 (1.80, 0.80, 24.07 ppm):
7 chemical-shift based assignments, quality = 0.248, support = 2.39, residual support = 15.8:
T HB2 LEU 61 - QD2 LEU 28 14.286% * 73.7848% (0.20 10.00 2.85 21.03) = 73.785% kept
HG LEU 35 - QD2 LEU 28 14.286% * 9.8721% (0.38 1.00 1.41 0.64) = 9.872% kept
HB2 LEU 35 - QD2 LEU 28 14.286% * 9.6176% (0.38 1.00 1.37 0.64) = 9.618% kept
HB3 MET 46 - QD2 LEU 28 14.286% * 2.6557% (0.57 1.00 0.25 0.02) = 2.656% kept
HB3 LYS+ 66 - QD2 LEU 28 14.286% * 2.6552% (0.38 1.00 0.38 6.13) = 2.655% kept
HD2 LYS+ 20 - QD2 LEU 28 14.286% * 1.1735% (0.34 1.00 0.18 0.02) = 1.174% kept
QB GLU- 3 - QD2 LEU 28 14.286% * 0.2412% (0.65 1.00 0.02 0.02) = 0.241%
Peak 1614 (1.64, 0.80, 24.07 ppm):
13 chemical-shift based assignments, quality = 0.784, support = 0.394, residual support = 0.0429:
HG2 LYS+ 34 - QD2 LEU 28 7.692% * 27.2431% (0.84 0.48 0.02) = 27.243% kept
HD3 LYS+ 34 - QD2 LEU 28 7.692% * 25.5207% (0.76 0.49 0.02) = 25.521% kept
HB2 ARG+ 47 - QD2 LEU 28 7.692% * 22.4772% (0.97 0.34 0.13) = 22.477% kept
HD3 LYS+ 33 - QD2 LEU 28 7.692% * 15.9443% (0.61 0.38 0.02) = 15.944% kept
QD LYS+ 92 - QD2 LEU 28 7.692% * 1.3665% (1.00 0.02 0.02) = 1.367% kept
QD LYS+ 120 - QD2 LEU 28 7.692% * 1.3635% (1.00 0.02 0.02) = 1.363% kept
QD LYS+ 119 - QD2 LEU 28 7.692% * 1.3188% (0.97 0.02 0.02) = 1.319% kept
HB2 LEU 7 - QD2 LEU 28 7.692% * 1.0443% (0.76 0.02 0.02) = 1.044% kept
HB3 LYS+ 58 - QD2 LEU 28 7.692% * 0.9961% (0.18 0.08 0.02) = 0.996%
HG LEU 7 - QD2 LEU 28 7.692% * 0.7737% (0.57 0.02 0.02) = 0.774%
HB VAL 73 - QD2 LEU 28 7.692% * 0.7737% (0.57 0.02 0.02) = 0.774%
QB LYS+ 118 - QD2 LEU 28 7.692% * 0.6652% (0.49 0.02 0.02) = 0.665%
QD LYS+ 99 - QD2 LEU 28 7.692% * 0.5129% (0.38 0.02 0.02) = 0.513%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1615 (8.16, 3.96, 58.05 ppm):
11 chemical-shift based assignments, quality = 0.552, support = 1.13, residual support = 15.0:
HN TYR 107 - HA LEU 28 9.091% * 32.0612% (0.84 0.86 0.44) = 32.061% kept
HN SER 113 - HA LEU 28 9.091% * 24.4801% (0.84 0.66 0.11) = 24.480% kept
HN LEU 31 - HA LEU 28 9.091% * 15.3259% (0.13 2.65 2.93) = 15.326% kept
HN GLY 64 - HA LEU 28 9.091% * 11.2373% (0.15 1.71 127.31) = 11.237% kept
HN GLY 86 - HA LEU 28 9.091% * 7.2107% (0.15 1.10 0.59) = 7.211% kept
HN MET 96 - HA LEU 28 9.091% * 4.2204% (0.35 0.27 0.02) = 4.220% kept
HN LYS+ 99 - HA LEU 28 9.091% * 2.4286% (0.41 0.13 0.02) = 2.429% kept
HN GLY 108 - HA LEU 28 9.091% * 1.9156% (0.41 0.11 0.02) = 1.916% kept
HN ALA 116 - HA LEU 28 9.091% * 0.6911% (0.78 0.02 0.02) = 0.691%
HN TYR 100 - HA LEU 28 9.091% * 0.2810% (0.32 0.02 0.02) = 0.281%
HN GLY 87 - HA LEU 28 9.091% * 0.1482% (0.17 0.02 0.02) = 0.148%
Peak 1616 (8.30, 3.96, 58.05 ppm):
6 chemical-shift based assignments, quality = 0.419, support = 4.97, residual support = 108.0:
O HN LEU 28 - HA LEU 28 16.667% * 65.5338% (0.29 10.0 6.74 163.79) = 65.534% kept
HN MET 102 - HA LEU 28 16.667% * 18.0934% (0.83 1.0 1.92 2.32) = 18.093% kept
HN ASP- 55 - HA LEU 28 16.667% * 9.2055% (0.48 1.0 1.69 2.02) = 9.206% kept
HN SER 103 - HA LEU 28 16.667% * 5.3746% (0.58 1.0 0.81 0.38) = 5.375% kept
HN VAL 39 - HA LEU 28 16.667% * 1.7499% (0.35 1.0 0.44 0.10) = 1.750% kept
HN GLN 56 - HA LEU 28 16.667% * 0.0428% (0.19 1.0 0.02 0.02) = 0.043%
Peak 1617 (8.29, 2.09, 40.57 ppm):
5 chemical-shift based assignments, quality = 0.457, support = 3.94, residual support = 66.3:
O HN LEU 28 - HB2 LEU 28 20.000% * 39.7936% (0.13 10.0 6.77 163.79) = 39.794% kept
HN ASP- 55 - HB2 LEU 28 20.000% * 27.7394% (0.68 1.0 2.58 2.02) = 27.739% kept
HN MET 102 - HB2 LEU 28 20.000% * 21.2720% (0.65 1.0 2.06 2.32) = 21.272% kept
HN SER 103 - HB2 LEU 28 20.000% * 10.0641% (0.75 1.0 0.85 0.38) = 10.064% kept
HN VAL 39 - HB2 LEU 28 20.000% * 1.1308% (0.16 1.0 0.44 0.10) = 1.131% kept
Peak 1618 (9.35, 2.09, 40.57 ppm):
1 chemical-shift based assignment, quality = 0.801, support = 8.73, residual support = 99.1:
HN ASN 29 - HB2 LEU 28 100.000% *100.0000% (0.80 8.73 99.11) = 100.000% kept
Peak 1619 (9.35, 3.96, 58.05 ppm):
1 chemical-shift based assignment, quality = 0.826, support = 8.73, residual support = 99.1:
O HN ASN 29 - HA LEU 28 100.000% *100.0000% (0.83 10.0 8.73 99.11) = 100.000% kept
Peak 1620 (8.30, 1.34, 40.57 ppm):
6 chemical-shift based assignments, quality = 0.404, support = 4.89, residual support = 108.9:
O HN LEU 28 - HB3 LEU 28 16.667% * 66.1071% (0.28 10.0 6.58 163.79) = 66.107% kept
HN MET 102 - HB3 LEU 28 16.667% * 17.9592% (0.80 1.0 1.89 2.32) = 17.959% kept
HN ASP- 55 - HB3 LEU 28 16.667% * 9.0853% (0.46 1.0 1.66 2.02) = 9.085% kept
HN SER 103 - HB3 LEU 28 16.667% * 5.0400% (0.56 1.0 0.76 0.38) = 5.040% kept
HN VAL 39 - HB3 LEU 28 16.667% * 1.7652% (0.34 1.0 0.44 0.10) = 1.765% kept
HN GLN 56 - HB3 LEU 28 16.667% * 0.0431% (0.18 1.0 0.02 0.02) = 0.043%
Peak 1621 (9.35, 1.34, 40.57 ppm):
1 chemical-shift based assignment, quality = 0.801, support = 9.38, residual support = 99.1:
HN ASN 29 - HB3 LEU 28 100.000% *100.0000% (0.80 9.38 99.11) = 100.000% kept
Peak 1622 (9.34, 1.37, 27.31 ppm):
2 chemical-shift based assignments, quality = 0.8, support = 9.27, residual support = 99.0:
HN ASN 29 - HG LEU 28 50.000% * 99.9373% (0.80 9.27 99.11) = 99.937% kept
HN ASN 29 - HG3 ARG+ 47 50.000% * 0.0627% (0.23 0.02 0.02) = 0.063%
Peak 1623 (8.31, 1.37, 27.31 ppm):
18 chemical-shift based assignments, quality = 0.789, support = 5.57, residual support = 116.8:
HN LEU 28 - HG LEU 28 5.556% * 71.0317% (0.84 7.35 163.79) = 71.032% kept
HN MET 102 - HG LEU 28 5.556% * 14.9569% (0.80 1.61 2.32) = 14.957% kept
HN VAL 39 - HG LEU 28 5.556% * 6.9299% (0.90 0.67 0.10) = 6.930% kept
HN ASP- 55 - HG LEU 28 5.556% * 2.5604% (0.15 1.43 2.02) = 2.560% kept
HN SER 103 - HG LEU 28 5.556% * 2.3899% (0.22 0.93 0.38) = 2.390% kept
HN VAL 39 - HG3 ARG+ 47 5.556% * 1.5908% (0.26 0.53 0.02) = 1.591% kept
HN GLN 56 - HG LEU 28 5.556% * 0.1590% (0.69 0.02 0.02) = 0.159%
HN LEU 28 - HG3 ARG+ 47 5.556% * 0.0562% (0.24 0.02 0.13) = 0.056%
HN MET 102 - HG3 ARG+ 47 5.556% * 0.0539% (0.23 0.02 0.02) = 0.054%
HN ASP- 112 - HG LEU 28 5.556% * 0.0515% (0.22 0.02 0.02) = 0.052%
HN GLU- 101 - HG LEU 28 5.556% * 0.0515% (0.22 0.02 0.02) = 0.052%
HN ASP- 83 - HG LEU 28 5.556% * 0.0515% (0.22 0.02 0.02) = 0.052%
HN GLN 56 - HG3 ARG+ 47 5.556% * 0.0462% (0.20 0.02 0.02) = 0.046%
HN SER 103 - HG3 ARG+ 47 5.556% * 0.0150% (0.06 0.02 0.02) = 0.015%
HN ASP- 112 - HG3 ARG+ 47 5.556% * 0.0150% (0.06 0.02 0.02) = 0.015%
HN ASP- 83 - HG3 ARG+ 47 5.556% * 0.0150% (0.06 0.02 1.02) = 0.015%
HN GLU- 101 - HG3 ARG+ 47 5.556% * 0.0150% (0.06 0.02 0.02) = 0.015%
HN ASP- 55 - HG3 ARG+ 47 5.556% * 0.0104% (0.04 0.02 0.02) = 0.010%
Peak 1624 (4.48, 0.51, 25.37 ppm):
9 chemical-shift based assignments, quality = 0.893, support = 2.82, residual support = 15.9:
T HA THR 62 - QD1 LEU 28 11.111% * 99.5477% (0.90 10.00 2.83 16.01) = 99.548% kept
HA ALA 13 - QD1 LEU 28 11.111% * 0.1108% (1.00 1.00 0.02 0.02) = 0.111%
HA ASP- 44 - QD1 LEU 28 11.111% * 0.0848% (0.76 1.00 0.02 0.02) = 0.085%
HA ASP- 90 - QD1 LEU 28 11.111% * 0.0848% (0.76 1.00 0.02 0.02) = 0.085%
HA THR 14 - QD1 LEU 28 11.111% * 0.0628% (0.57 1.00 0.02 0.02) = 0.063%
HA MET 96 - QD1 LEU 28 11.111% * 0.0417% (0.38 1.00 0.02 0.02) = 0.042%
HA ASP- 93 - QD1 LEU 28 11.111% * 0.0309% (0.28 1.00 0.02 0.02) = 0.031%
HB THR 11 - QD1 LEU 28 11.111% * 0.0194% (0.18 1.00 0.02 0.02) = 0.019%
HA MET 102 - QD1 LEU 28 11.111% * 0.0171% (0.15 1.00 0.02 2.32) = 0.017%
Peak 1625 (4.66, 0.51, 25.37 ppm):
7 chemical-shift based assignments, quality = 0.786, support = 4.37, residual support = 20.5:
HA LEU 61 - QD1 LEU 28 14.286% * 62.6251% (0.92 5.14 21.03) = 62.625% kept
HA SER 27 - QD1 LEU 28 14.286% * 21.5764% (0.34 4.79 33.81) = 21.576% kept
HA SER 67 - QD1 LEU 28 14.286% * 11.0088% (0.92 0.90 0.23) = 11.009% kept
HA ARG+ 47 - QD1 LEU 28 14.286% * 4.4806% (0.73 0.47 0.13) = 4.481% kept
HA MET 18 - QD1 LEU 28 14.286% * 0.1602% (0.61 0.02 0.02) = 0.160%
HA PRO 17 - QD1 LEU 28 14.286% * 0.0901% (0.34 0.02 0.02) = 0.090%
HA ASP- 15 - QD1 LEU 28 14.286% * 0.0588% (0.22 0.02 0.02) = 0.059%
Peak 1626 (3.83, 0.51, 25.37 ppm):
5 chemical-shift based assignments, quality = 0.942, support = 8.55, residual support = 122.6:
T HA1 GLY 64 - QD1 LEU 28 20.000% * 96.2668% (0.95 10.00 8.86 127.31) = 96.267% kept
QB SER 103 - QD1 LEU 28 20.000% * 1.8242% (0.80 1.00 0.45 0.38) = 1.824% kept
QB SER 113 - QD1 LEU 28 20.000% * 1.7651% (0.97 1.00 0.36 0.11) = 1.765% kept
HD2 PRO 17 - QD1 LEU 28 20.000% * 0.0739% (0.73 1.00 0.02 0.02) = 0.074%
HA LEU 31 - QD1 LEU 28 20.000% * 0.0699% (0.69 1.00 0.02 2.93) = 0.070%
Peak 1627 (7.27, 0.51, 25.37 ppm):
5 chemical-shift based assignments, quality = 0.965, support = 3.66, residual support = 7.59:
HN ASP- 63 - QD1 LEU 28 20.000% * 98.4812% (0.98 3.71 7.70) = 98.481% kept
QE PHE 91 - QD1 LEU 28 20.000% * 0.5364% (0.99 0.02 0.02) = 0.536%
QD PHE 16 - QD1 LEU 28 20.000% * 0.5119% (0.95 0.02 0.10) = 0.512%
HE1 HIS 80 - QD1 LEU 28 20.000% * 0.3501% (0.65 0.02 0.02) = 0.350%
HN MET 46 - QD1 LEU 28 20.000% * 0.1205% (0.22 0.02 0.02) = 0.120%
Peak 1628 (8.16, 0.51, 25.37 ppm):
11 chemical-shift based assignments, quality = 0.583, support = 2.34, residual support = 43.1:
HN GLY 64 - QD1 LEU 28 9.091% * 33.5305% (0.38 5.20 127.31) = 33.531% kept
HN TYR 107 - QD1 LEU 28 9.091% * 15.1671% (0.95 0.93 0.44) = 15.167% kept
HN LEU 31 - QD1 LEU 28 9.091% * 11.8632% (0.34 2.02 2.93) = 11.863% kept
HN SER 113 - QD1 LEU 28 9.091% * 10.5452% (0.84 0.73 0.11) = 10.545% kept
HN GLY 108 - QD1 LEU 28 9.091% * 7.4289% (0.76 0.57 0.02) = 7.429% kept
HN LYS+ 99 - QD1 LEU 28 9.091% * 6.0644% (0.76 0.46 0.02) = 6.064% kept
HN GLY 86 - QD1 LEU 28 9.091% * 4.7363% (0.38 0.73 0.59) = 4.736% kept
HN ALA 116 - QD1 LEU 28 9.091% * 4.4006% (0.69 0.37 0.02) = 4.401% kept
HN MET 96 - QD1 LEU 28 9.091% * 3.2387% (0.69 0.27 0.02) = 3.239% kept
HN GLY 87 - QD1 LEU 28 9.091% * 2.9649% (0.41 0.42 0.02) = 2.965% kept
HN TYR 100 - QD1 LEU 28 9.091% * 0.0602% (0.18 0.02 0.02) = 0.060%
Peak 1629 (8.29, 0.51, 25.37 ppm):
5 chemical-shift based assignments, quality = 0.641, support = 2.9, residual support = 45.3:
HN MET 102 - QD1 LEU 28 20.000% * 28.0246% (0.80 1.49 2.32) = 28.025% kept
HN LEU 28 - QD1 LEU 28 20.000% * 26.8942% (0.15 7.41 163.79) = 26.894% kept
HN ASP- 55 - QD1 LEU 28 20.000% * 26.7409% (0.84 1.36 2.02) = 26.741% kept
HN SER 103 - QD1 LEU 28 20.000% * 15.9368% (0.92 0.73 0.38) = 15.937% kept
HN VAL 39 - QD1 LEU 28 20.000% * 2.4036% (0.20 0.52 0.10) = 2.404% kept
Peak 1630 (8.82, 0.51, 25.37 ppm):
2 chemical-shift based assignments, quality = 0.878, support = 4.93, residual support = 15.1:
HN THR 62 - QD1 LEU 28 50.000% * 94.1670% (0.90 5.21 16.01) = 94.167% kept
HN ARG+ 78 - QD1 LEU 28 50.000% * 5.8330% (0.57 0.51 0.18) = 5.833% kept
Peak 1631 (9.34, 0.51, 25.37 ppm):
1 chemical-shift based assignment, quality = 0.801, support = 8.41, residual support = 99.1:
HN ASN 29 - QD1 LEU 28 100.000% *100.0000% (0.80 8.41 99.11) = 100.000% kept
Peak 1632 (4.66, 0.80, 24.07 ppm):
7 chemical-shift based assignments, quality = 0.964, support = 2.66, residual support = 20.5:
T HA LEU 61 - QD2 LEU 28 14.286% * 90.8879% (1.00 10.00 2.67 21.03) = 90.888% kept
HA SER 27 - QD2 LEU 28 14.286% * 4.0458% (0.18 1.00 5.08 33.81) = 4.046% kept
HA SER 67 - QD2 LEU 28 14.286% * 3.0354% (1.00 1.00 0.67 0.23) = 3.035% kept
HA ARG+ 47 - QD2 LEU 28 14.286% * 1.9080% (0.92 1.00 0.45 0.13) = 1.908% kept
HA PRO 17 - QD2 LEU 28 14.286% * 0.0515% (0.57 1.00 0.02 0.02) = 0.051%
HA ASP- 15 - QD2 LEU 28 14.286% * 0.0374% (0.41 1.00 0.02 0.02) = 0.037%
HA MET 18 - QD2 LEU 28 14.286% * 0.0341% (0.38 1.00 0.02 0.02) = 0.034%
Peak 1633 (8.16, 0.80, 24.07 ppm):
11 chemical-shift based assignments, quality = 0.584, support = 2.04, residual support = 34.3:
HN GLY 64 - QD2 LEU 28 9.091% * 26.3947% (0.38 4.03 127.31) = 26.395% kept
HN LEU 31 - QD2 LEU 28 9.091% * 18.4549% (0.34 3.10 2.93) = 18.455% kept
HN TYR 107 - QD2 LEU 28 9.091% * 15.6507% (0.95 0.95 0.44) = 15.651% kept
HN SER 113 - QD2 LEU 28 9.091% * 10.9130% (0.84 0.75 0.11) = 10.913% kept
HN GLY 108 - QD2 LEU 28 9.091% * 7.3298% (0.76 0.55 0.02) = 7.330% kept
HN GLY 86 - QD2 LEU 28 9.091% * 7.2925% (0.38 1.11 0.59) = 7.292% kept
HN LYS+ 99 - QD2 LEU 28 9.091% * 6.0817% (0.76 0.46 0.02) = 6.082% kept
HN ALA 116 - QD2 LEU 28 9.091% * 4.3922% (0.69 0.37 0.02) = 4.392% kept
HN MET 96 - QD2 LEU 28 9.091% * 3.2860% (0.69 0.27 0.02) = 3.286% kept
HN GLY 87 - QD2 LEU 28 9.091% * 0.1434% (0.41 0.02 0.02) = 0.143%
HN TYR 100 - QD2 LEU 28 9.091% * 0.0611% (0.18 0.02 0.02) = 0.061%
Peak 1634 (8.29, 0.80, 24.07 ppm):
5 chemical-shift based assignments, quality = 0.646, support = 2.67, residual support = 44.5:
HN MET 102 - QD2 LEU 28 20.000% * 27.7902% (0.80 1.39 2.32) = 27.790% kept
HN ASP- 55 - QD2 LEU 28 20.000% * 26.9919% (0.84 1.29 2.02) = 26.992% kept
HN LEU 28 - QD2 LEU 28 20.000% * 26.4289% (0.15 6.84 163.79) = 26.429% kept
HN SER 103 - QD2 LEU 28 20.000% * 16.5935% (0.92 0.72 0.38) = 16.593% kept
HN VAL 39 - QD2 LEU 28 20.000% * 2.1956% (0.20 0.44 0.10) = 2.196% kept
Peak 1635 (8.72, 0.80, 24.07 ppm):
2 chemical-shift based assignments, quality = 0.649, support = 1.88, residual support = 3.08:
HN LYS+ 32 - QD2 LEU 28 50.000% * 98.6652% (0.65 1.91 3.12) = 98.665% kept
HN LYS+ 20 - QD2 LEU 28 50.000% * 1.3348% (0.84 0.02 0.02) = 1.335% kept
Peak 1636 (9.34, 0.80, 24.07 ppm):
1 chemical-shift based assignment, quality = 0.801, support = 8.74, residual support = 99.1:
HN ASN 29 - QD2 LEU 28 100.000% *100.0000% (0.80 8.74 99.11) = 100.000% kept
Peak 1637 (7.06, 2.61, 37.98 ppm):
3 chemical-shift based assignments, quality = 0.793, support = 3.14, residual support = 82.3:
O HD22 ASN 29 - QB ASN 29 33.333% * 99.8509% (0.79 10.0 3.14 82.42) = 99.851% kept
QD TYR 100 - QB ASN 29 33.333% * 0.1193% (0.95 1.0 0.02 0.02) = 0.119%
QD TYR 107 - QB ASN 29 33.333% * 0.0298% (0.24 1.0 0.02 0.02) = 0.030%
Peak 1638 (7.50, 2.61, 37.98 ppm):
1 chemical-shift based assignment, quality = 0.917, support = 3.73, residual support = 82.4:
O HD21 ASN 29 - QB ASN 29 100.000% *100.0000% (0.92 10.0 3.73 82.42) = 100.000% kept
Peak 1639 (8.07, 2.61, 37.98 ppm):
7 chemical-shift based assignments, quality = 0.904, support = 4.18, residual support = 21.8:
HN ASP- 30 - QB ASN 29 14.286% * 85.5892% (0.94 4.81 25.34) = 85.589% kept
HN ASP- 54 - QB ASN 29 14.286% * 7.9337% (0.73 0.58 0.21) = 7.934% kept
HN LEU 35 - QB ASN 29 14.286% * 5.8332% (0.69 0.45 0.76) = 5.833% kept
HN PHE 91 - QB ASN 29 14.286% * 0.2878% (0.76 0.02 0.02) = 0.288%
HN VAL 114 - QB ASN 29 14.286% * 0.2035% (0.54 0.02 0.02) = 0.203%
HN LEU 71 - QB ASN 29 14.286% * 0.0896% (0.24 0.02 0.26) = 0.090%
HN LYS+ 92 - QB ASN 29 14.286% * 0.0629% (0.17 0.02 0.02) = 0.063%
Peak 1640 (9.34, 2.61, 37.98 ppm):
1 chemical-shift based assignment, quality = 0.761, support = 6.82, residual support = 82.4:
O HN ASN 29 - QB ASN 29 100.000% *100.0000% (0.76 10.0 6.82 82.42) = 100.000% kept
Peak 1641 (7.38, 4.34, 56.43 ppm):
3 chemical-shift based assignments, quality = 0.732, support = 2.28, residual support = 2.74:
HN LYS+ 66 - HA ASN 29 33.333% * 89.9675% (0.78 2.46 3.03) = 89.968% kept
HN LYS+ 66 - HA ASP- 75 33.333% * 9.9106% (0.28 0.75 0.13) = 9.911% kept
HN LYS+ 66 - HA ASP- 55 33.333% * 0.1219% (0.13 0.02 0.02) = 0.122%
Peak 1642 (9.35, 4.34, 56.43 ppm):
3 chemical-shift based assignments, quality = 0.753, support = 6.37, residual support = 82.1:
O HN ASN 29 - HA ASN 29 33.333% * 99.6056% (0.76 10.0 6.39 82.42) = 99.606% kept
HN ASN 29 - HA ASP- 55 33.333% * 0.3584% (0.13 1.0 0.43 0.25) = 0.358%
HN ASN 29 - HA ASP- 75 33.333% * 0.0359% (0.27 1.0 0.02 0.02) = 0.036%
Peak 1643 (8.69, 4.34, 56.43 ppm):
6 chemical-shift based assignments, quality = 0.676, support = 1.28, residual support = 1.06:
HN SER 67 - HA ASN 29 16.667% * 80.4970% (0.77 1.49 1.22) = 80.497% kept
HN ALA 81 - HA ASP- 75 16.667% * 9.7422% (0.27 0.51 0.49) = 9.742% kept
HN SER 67 - HA ASP- 75 16.667% * 8.3371% (0.28 0.43 0.28) = 8.337% kept
HN ALA 81 - HA ASN 29 16.667% * 1.0660% (0.76 0.02 0.02) = 1.066% kept
HN SER 67 - HA ASP- 55 16.667% * 0.1802% (0.13 0.02 0.02) = 0.180%
HN ALA 81 - HA ASP- 55 16.667% * 0.1774% (0.13 0.02 0.02) = 0.177%
Peak 1644 (3.87, 4.34, 56.43 ppm):
36 chemical-shift based assignments, quality = 0.553, support = 1.83, residual support = 14.6:
T HB3 SER 67 - HA ASN 29 2.778% * 72.2226% (0.70 10.00 1.33 1.22) = 72.223% kept
T HA1 GLY 64 - HA ASN 29 2.778% * 16.4213% (0.11 10.00 4.81 83.33) = 16.421% kept
HA LYS+ 33 - HA ASN 29 2.778% * 2.4178% (0.22 1.00 1.43 0.27) = 2.418% kept
T HA1 GLY 64 - HA ASP- 55 2.778% * 1.9904% (0.02 10.00 1.46 0.31) = 1.990% kept
HB3 SER 67 - HA ASP- 75 2.778% * 1.9332% (0.25 1.00 0.98 0.28) = 1.933% kept
HA LEU 68 - HA ASN 29 2.778% * 1.2836% (0.63 1.00 0.26 0.02) = 1.284% kept
T QB SER 95 - HA ASN 29 2.778% * 1.2026% (0.78 10.00 0.02 0.02) = 1.203% kept
T HA VAL 39 - HA ASP- 75 2.778% * 0.4378% (0.28 10.00 0.02 0.02) = 0.438%
T QB SER 95 - HA ASP- 75 2.778% * 0.4339% (0.28 10.00 0.02 0.02) = 0.434%
HB THR 41 - HA ASP- 55 2.778% * 0.3549% (0.13 1.00 0.35 0.47) = 0.355%
T HA VAL 39 - HA ASP- 55 2.778% * 0.2020% (0.13 10.00 0.02 0.02) = 0.202%
T QB SER 95 - HA ASP- 55 2.778% * 0.2002% (0.13 10.00 0.02 0.02) = 0.200%
HA VAL 39 - HA ASN 29 2.778% * 0.1213% (0.78 1.00 0.02 0.02) = 0.121%
HB THR 41 - HA ASN 29 2.778% * 0.1203% (0.78 1.00 0.02 0.02) = 0.120%
HA1 GLY 108 - HA ASN 29 2.778% * 0.1148% (0.74 1.00 0.02 0.02) = 0.115%
HB3 SER 45 - HA ASN 29 2.778% * 0.0972% (0.63 1.00 0.02 0.02) = 0.097%
T HA1 GLY 64 - HA ASP- 75 2.778% * 0.0593% (0.04 10.00 0.02 0.02) = 0.059%
HB THR 41 - HA ASP- 75 2.778% * 0.0434% (0.28 1.00 0.02 0.02) = 0.043%
HA1 GLY 108 - HA ASP- 75 2.778% * 0.0414% (0.27 1.00 0.02 0.02) = 0.041%
HD2 PRO 17 - HA ASN 29 2.778% * 0.0375% (0.24 1.00 0.02 0.02) = 0.037%
HA LEU 68 - HA ASP- 75 2.778% * 0.0351% (0.23 1.00 0.02 0.02) = 0.035%
HB3 SER 45 - HA ASP- 75 2.778% * 0.0351% (0.23 1.00 0.02 0.02) = 0.035%
QB SER 103 - HA ASN 29 2.778% * 0.0303% (0.20 1.00 0.02 0.02) = 0.030%
HA VAL 38 - HA ASN 29 2.778% * 0.0270% (0.17 1.00 0.02 0.02) = 0.027%
HA1 GLY 108 - HA ASP- 55 2.778% * 0.0191% (0.12 1.00 0.02 0.02) = 0.019%
HB3 SER 67 - HA ASP- 55 2.778% * 0.0181% (0.12 1.00 0.02 0.02) = 0.018%
HB3 SER 45 - HA ASP- 55 2.778% * 0.0162% (0.10 1.00 0.02 0.02) = 0.016%
HA LEU 68 - HA ASP- 55 2.778% * 0.0162% (0.10 1.00 0.02 0.02) = 0.016%
HD2 PRO 17 - HA ASP- 75 2.778% * 0.0135% (0.09 1.00 0.02 0.02) = 0.014%
HA LYS+ 33 - HA ASP- 75 2.778% * 0.0122% (0.08 1.00 0.02 0.02) = 0.012%
QB SER 103 - HA ASP- 75 2.778% * 0.0109% (0.07 1.00 0.02 0.02) = 0.011%
HA VAL 38 - HA ASP- 75 2.778% * 0.0097% (0.06 1.00 0.02 0.02) = 0.010%
HD2 PRO 17 - HA ASP- 55 2.778% * 0.0062% (0.04 1.00 0.02 0.02) = 0.006%
HA LYS+ 33 - HA ASP- 55 2.778% * 0.0056% (0.04 1.00 0.02 0.02) = 0.006%
QB SER 103 - HA ASP- 55 2.778% * 0.0050% (0.03 1.00 0.02 0.02) = 0.005%
HA VAL 38 - HA ASP- 55 2.778% * 0.0045% (0.03 1.00 0.02 0.02) = 0.004%
Peak 1645 (8.07, 2.49, 40.25 ppm):
14 chemical-shift based assignments, quality = 0.435, support = 3.59, residual support = 32.4:
O HN ASP- 30 - HB3 ASP- 30 7.143% * 91.3136% (0.46 10.0 3.82 35.20) = 91.314% kept
HN LEU 35 - HB3 ASP- 30 7.143% * 4.4410% (0.28 1.0 1.60 4.18) = 4.441% kept
HN LEU 71 - HB3 ASP- 63 7.143% * 1.9206% (0.18 1.0 1.09 4.11) = 1.921% kept
HN LEU 71 - HB3 ASP- 30 7.143% * 1.4355% (0.16 1.0 0.92 1.21) = 1.435% kept
HN ASP- 54 - HB3 ASP- 30 7.143% * 0.3774% (0.40 1.0 0.10 0.02) = 0.377%
HN ASP- 30 - HB3 ASP- 63 7.143% * 0.1034% (0.52 1.0 0.02 0.02) = 0.103%
HN ASP- 54 - HB3 ASP- 63 7.143% * 0.0899% (0.45 1.0 0.02 0.02) = 0.090%
HN PHE 91 - HB3 ASP- 63 7.143% * 0.0712% (0.36 1.0 0.02 0.02) = 0.071%
HN LEU 35 - HB3 ASP- 63 7.143% * 0.0629% (0.31 1.0 0.02 0.46) = 0.063%
HN PHE 91 - HB3 ASP- 30 7.143% * 0.0629% (0.31 1.0 0.02 0.02) = 0.063%
HN VAL 114 - HB3 ASP- 63 7.143% * 0.0465% (0.23 1.0 0.02 0.02) = 0.046%
HN VAL 114 - HB3 ASP- 30 7.143% * 0.0410% (0.21 1.0 0.02 0.02) = 0.041%
HN THR 106 - HB3 ASP- 63 7.143% * 0.0182% (0.09 1.0 0.02 0.02) = 0.018%
HN THR 106 - HB3 ASP- 30 7.143% * 0.0160% (0.08 1.0 0.02 0.02) = 0.016%
Peak 1646 (8.18, 2.49, 40.25 ppm):
20 chemical-shift based assignments, quality = 0.425, support = 3.01, residual support = 8.49:
HN GLY 64 - HB3 ASP- 63 5.000% * 33.3633% (0.47 3.93 8.46) = 33.363% kept
HN LEU 31 - HB3 ASP- 30 5.000% * 32.6412% (0.40 4.50 17.20) = 32.641% kept
HN GLY 64 - HB3 ASP- 30 5.000% * 9.2233% (0.41 1.23 0.29) = 9.223% kept
HN GLY 86 - HB3 ASP- 30 5.000% * 5.0593% (0.41 0.67 0.37) = 5.059% kept
HN GLY 87 - HB3 ASP- 30 5.000% * 4.9474% (0.42 0.64 0.02) = 4.947% kept
HN GLY 86 - HB3 ASP- 63 5.000% * 4.7740% (0.47 0.56 0.02) = 4.774% kept
HN MET 96 - HB3 ASP- 30 5.000% * 3.2108% (0.46 0.38 0.02) = 3.211% kept
HN GLY 108 - HB3 ASP- 63 5.000% * 2.8866% (0.51 0.31 0.02) = 2.887% kept
HN LYS+ 99 - HB3 ASP- 30 5.000% * 2.0926% (0.45 0.26 0.02) = 2.093% kept
HN GLY 87 - HB3 ASP- 63 5.000% * 0.7582% (0.48 0.09 0.02) = 0.758%
HN MET 96 - HB3 ASP- 63 5.000% * 0.1890% (0.52 0.02 0.02) = 0.189%
HN LYS+ 99 - HB3 ASP- 63 5.000% * 0.1856% (0.51 0.02 0.02) = 0.186%
HN LEU 31 - HB3 ASP- 63 5.000% * 0.1643% (0.45 0.02 0.02) = 0.164%
HN GLY 108 - HB3 ASP- 30 5.000% * 0.1639% (0.45 0.02 0.02) = 0.164%
HN TYR 107 - HB3 ASP- 63 5.000% * 0.0849% (0.23 0.02 0.02) = 0.085%
HN TYR 107 - HB3 ASP- 30 5.000% * 0.0750% (0.21 0.02 0.02) = 0.075%
HN SER 113 - HB3 ASP- 63 5.000% * 0.0585% (0.16 0.02 0.02) = 0.058%
HN SER 113 - HB3 ASP- 30 5.000% * 0.0516% (0.14 0.02 0.02) = 0.052%
HN ALA 116 - HB3 ASP- 63 5.000% * 0.0375% (0.10 0.02 0.02) = 0.037%
HN ALA 116 - HB3 ASP- 30 5.000% * 0.0331% (0.09 0.02 0.02) = 0.033%
Peak 1647 (8.07, 4.39, 57.40 ppm):
14 chemical-shift based assignments, quality = 0.756, support = 3.77, residual support = 29.9:
O HN ASP- 30 - HA ASP- 30 7.143% * 70.0691% (0.92 10.0 3.78 35.20) = 70.069% kept
O HN LEU 71 - HA ASP- 70 7.143% * 17.6105% (0.23 10.0 5.24 28.09) = 17.611% kept
HN ASP- 30 - HA ASP- 70 7.143% * 5.1520% (0.67 1.0 2.00 1.26) = 5.152% kept
HN ASP- 54 - HA ASP- 70 7.143% * 3.8489% (0.59 1.0 1.72 3.43) = 3.849% kept
HN LEU 35 - HA ASP- 30 7.143% * 2.7799% (0.56 1.0 1.31 4.18) = 2.780% kept
HN THR 106 - HA ASP- 70 7.143% * 0.2727% (0.12 1.0 0.60 0.02) = 0.273%
HN ASP- 54 - HA ASP- 30 7.143% * 0.0609% (0.80 1.0 0.02 0.02) = 0.061%
HN PHE 91 - HA ASP- 30 7.143% * 0.0482% (0.63 1.0 0.02 0.02) = 0.048%
HN PHE 91 - HA ASP- 70 7.143% * 0.0355% (0.46 1.0 0.02 0.02) = 0.035%
HN VAL 114 - HA ASP- 30 7.143% * 0.0315% (0.41 1.0 0.02 0.02) = 0.031%
HN LEU 35 - HA ASP- 70 7.143% * 0.0313% (0.41 1.0 0.02 0.02) = 0.031%
HN LEU 71 - HA ASP- 30 7.143% * 0.0240% (0.31 1.0 0.02 1.21) = 0.024%
HN VAL 114 - HA ASP- 70 7.143% * 0.0231% (0.30 1.0 0.02 0.02) = 0.023%
HN THR 106 - HA ASP- 30 7.143% * 0.0123% (0.16 1.0 0.02 0.02) = 0.012%
Peak 1648 (8.23, 4.39, 57.40 ppm):
12 chemical-shift based assignments, quality = 0.176, support = 4.29, residual support = 40.0:
O HN ASP- 70 - HA ASP- 70 8.333% * 92.1266% (0.17 10.0 4.65 43.42) = 92.127% kept
HN ASP- 52 - HA ASP- 70 8.333% * 2.3848% (0.56 1.0 0.15 0.02) = 2.385% kept
HN ASP- 90 - HA ASP- 70 8.333% * 2.3390% (0.30 1.0 0.28 0.02) = 2.339% kept
HN ASP- 70 - HA ASP- 30 8.333% * 0.7096% (0.23 1.0 0.11 1.26) = 0.710%
HN THR 111 - HA ASP- 30 8.333% * 0.4981% (0.91 1.0 0.02 0.02) = 0.498%
HN ASP- 52 - HA ASP- 30 8.333% * 0.4198% (0.77 1.0 0.02 0.02) = 0.420%
HN THR 111 - HA ASP- 70 8.333% * 0.3662% (0.67 1.0 0.02 0.02) = 0.366%
HN ASP- 93 - HA ASP- 30 8.333% * 0.3649% (0.67 1.0 0.02 0.02) = 0.365%
HN ASP- 93 - HA ASP- 70 8.333% * 0.2683% (0.49 1.0 0.02 0.02) = 0.268%
HN ASP- 90 - HA ASP- 30 8.333% * 0.2253% (0.41 1.0 0.02 0.02) = 0.225%
HN ARG+ 115 - HA ASP- 30 8.333% * 0.1714% (0.31 1.0 0.02 0.02) = 0.171%
HN ARG+ 115 - HA ASP- 70 8.333% * 0.1260% (0.23 1.0 0.02 0.02) = 0.126%
Peak 1649 (8.07, 2.91, 40.25 ppm):
28 chemical-shift based assignments, quality = 0.659, support = 4.04, residual support = 30.4:
O HN ASP- 30 - HB2 ASP- 30 3.571% * 78.9879% (0.71 10.0 4.30 35.20) = 78.988% kept
HN LEU 71 - HB2 ASP- 70 3.571% * 8.2531% (0.24 1.0 6.11 28.09) = 8.253% kept
HN ASP- 54 - HB2 ASP- 70 3.571% * 5.8903% (0.62 1.0 1.72 3.43) = 5.890% kept
HN ASP- 30 - HB2 ASP- 70 3.571% * 3.2172% (0.71 1.0 0.81 1.26) = 3.217% kept
HN ASP- 30 - HB2 ASP- 63 3.571% * 1.5538% (0.71 1.0 0.39 0.02) = 1.554% kept
HN LEU 35 - HB2 ASP- 30 3.571% * 1.4214% (0.43 1.0 0.59 4.18) = 1.421% kept
HN ASP- 54 - HB2 ASP- 30 3.571% * 0.0687% (0.62 1.0 0.02 0.02) = 0.069%
HN ASP- 54 - HB2 ASP- 63 3.571% * 0.0687% (0.62 1.0 0.02 0.02) = 0.069%
HN PHE 91 - HB2 ASP- 30 3.571% * 0.0544% (0.49 1.0 0.02 0.02) = 0.054%
HN PHE 91 - HB2 ASP- 63 3.571% * 0.0544% (0.49 1.0 0.02 0.02) = 0.054%
HN PHE 91 - HB2 ASP- 70 3.571% * 0.0544% (0.49 1.0 0.02 0.02) = 0.054%
HN LEU 35 - HB2 ASP- 63 3.571% * 0.0480% (0.43 1.0 0.02 0.46) = 0.048%
HN LEU 35 - HB2 ASP- 70 3.571% * 0.0480% (0.43 1.0 0.02 0.02) = 0.048%
HN VAL 114 - HB2 ASP- 70 3.571% * 0.0355% (0.32 1.0 0.02 0.02) = 0.035%
HN VAL 114 - HB2 ASP- 63 3.571% * 0.0355% (0.32 1.0 0.02 0.02) = 0.035%
HN VAL 114 - HB2 ASP- 30 3.571% * 0.0355% (0.32 1.0 0.02 0.02) = 0.035%
HN LEU 71 - HB2 ASP- 30 3.571% * 0.0270% (0.24 1.0 0.02 1.21) = 0.027%
HN LEU 71 - HB2 ASP- 63 3.571% * 0.0270% (0.24 1.0 0.02 4.11) = 0.027%
HN ASP- 30 - HB3 PHE 16 3.571% * 0.0188% (0.17 1.0 0.02 0.02) = 0.019%
HN ASP- 54 - HB3 PHE 16 3.571% * 0.0164% (0.15 1.0 0.02 0.14) = 0.016%
HN THR 106 - HB2 ASP- 63 3.571% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014%
HN THR 106 - HB2 ASP- 70 3.571% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014%
HN THR 106 - HB2 ASP- 30 3.571% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014%
HN PHE 91 - HB3 PHE 16 3.571% * 0.0130% (0.12 1.0 0.02 0.30) = 0.013%
HN LEU 35 - HB3 PHE 16 3.571% * 0.0114% (0.10 1.0 0.02 0.16) = 0.011%
HN VAL 114 - HB3 PHE 16 3.571% * 0.0085% (0.08 1.0 0.02 0.02) = 0.008%
HN LEU 71 - HB3 PHE 16 3.571% * 0.0064% (0.06 1.0 0.02 0.81) = 0.006%
HN THR 106 - HB3 PHE 16 3.571% * 0.0033% (0.03 1.0 0.02 0.02) = 0.003%
Peak 1650 (8.23, 2.91, 40.25 ppm):
24 chemical-shift based assignments, quality = 0.192, support = 4.18, residual support = 37.8:
O HN ASP- 70 - HB2 ASP- 70 4.167% * 87.0241% (0.18 10.0 4.77 43.42) = 87.024% kept
HN ASP- 52 - HB2 ASP- 70 4.167% * 4.0278% (0.60 1.0 0.28 0.02) = 4.028% kept
HN ASP- 90 - HB2 ASP- 70 4.167% * 3.3016% (0.32 1.0 0.42 0.02) = 3.302% kept
HN ASP- 70 - HB2 ASP- 30 4.167% * 1.5255% (0.18 1.0 0.35 1.26) = 1.525% kept
HN ASP- 70 - HB2 ASP- 63 4.167% * 0.7712% (0.18 1.0 0.18 0.31) = 0.771%
HN THR 111 - HB2 ASP- 63 4.167% * 0.3459% (0.71 1.0 0.02 0.02) = 0.346%
HN THR 111 - HB2 ASP- 70 4.167% * 0.3459% (0.71 1.0 0.02 0.02) = 0.346%
HN THR 111 - HB2 ASP- 30 4.167% * 0.3459% (0.71 1.0 0.02 0.02) = 0.346%
HN ASP- 52 - HB2 ASP- 63 4.167% * 0.2915% (0.60 1.0 0.02 0.02) = 0.292%
HN ASP- 52 - HB2 ASP- 30 4.167% * 0.2915% (0.60 1.0 0.02 0.02) = 0.292%
HN ASP- 93 - HB2 ASP- 30 4.167% * 0.2534% (0.52 1.0 0.02 0.02) = 0.253%
HN ASP- 93 - HB2 ASP- 63 4.167% * 0.2534% (0.52 1.0 0.02 0.02) = 0.253%
HN ASP- 93 - HB2 ASP- 70 4.167% * 0.2534% (0.52 1.0 0.02 0.02) = 0.253%
HN ASP- 90 - HB2 ASP- 63 4.167% * 0.1565% (0.32 1.0 0.02 0.02) = 0.156%
HN ASP- 90 - HB2 ASP- 30 4.167% * 0.1565% (0.32 1.0 0.02 0.02) = 0.156%
HN ARG+ 115 - HB2 ASP- 30 4.167% * 0.1190% (0.24 1.0 0.02 0.02) = 0.119%
HN ARG+ 115 - HB2 ASP- 70 4.167% * 0.1190% (0.24 1.0 0.02 0.02) = 0.119%
HN ARG+ 115 - HB2 ASP- 63 4.167% * 0.1190% (0.24 1.0 0.02 0.02) = 0.119%
HN THR 111 - HB3 PHE 16 4.167% * 0.0824% (0.17 1.0 0.02 0.02) = 0.082%
HN ASP- 52 - HB3 PHE 16 4.167% * 0.0695% (0.14 1.0 0.02 0.02) = 0.069%
HN ASP- 93 - HB3 PHE 16 4.167% * 0.0604% (0.12 1.0 0.02 0.02) = 0.060%
HN ASP- 90 - HB3 PHE 16 4.167% * 0.0373% (0.08 1.0 0.02 0.10) = 0.037%
HN ARG+ 115 - HB3 PHE 16 4.167% * 0.0284% (0.06 1.0 0.02 0.02) = 0.028%
HN ASP- 70 - HB3 PHE 16 4.167% * 0.0207% (0.04 1.0 0.02 0.02) = 0.021%
Peak 1651 (8.18, 3.82, 58.69 ppm):
10 chemical-shift based assignments, quality = 0.857, support = 6.09, residual support = 151.6:
O HN LEU 31 - HA LEU 31 10.000% * 80.7723% (0.85 10.0 7.28 187.07) = 80.772% kept
HN GLY 87 - HA LEU 31 10.000% * 6.1755% (0.90 1.0 1.44 4.99) = 6.175% kept
HN GLY 86 - HA LEU 31 10.000% * 5.9072% (0.88 1.0 1.41 2.86) = 5.907% kept
HN GLY 64 - HA LEU 31 10.000% * 3.0664% (0.88 1.0 0.73 0.02) = 3.066% kept
HN LYS+ 99 - HA LEU 31 10.000% * 2.0276% (0.96 1.0 0.44 0.02) = 2.028% kept
HN MET 96 - HA LEU 31 10.000% * 1.8708% (0.98 1.0 0.40 0.02) = 1.871% kept
HN GLY 108 - HA LEU 31 10.000% * 0.0913% (0.96 1.0 0.02 0.02) = 0.091%
HN TYR 107 - HA LEU 31 10.000% * 0.0417% (0.44 1.0 0.02 0.02) = 0.042%
HN SER 113 - HA LEU 31 10.000% * 0.0287% (0.30 1.0 0.02 0.02) = 0.029%
HN ALA 116 - HA LEU 31 10.000% * 0.0184% (0.19 1.0 0.02 0.02) = 0.018%
Peak 1652 (8.74, 3.82, 58.69 ppm):
2 chemical-shift based assignments, quality = 0.969, support = 7.5, residual support = 83.3:
O HN LYS+ 32 - HA LEU 31 50.000% * 83.9915% (0.98 10.0 8.17 97.34) = 83.991% kept
HN LYS+ 20 - HA LEU 31 50.000% * 16.0085% (0.92 1.0 4.03 9.49) = 16.009% kept
Peak 1653 (8.18, 2.06, 40.90 ppm):
10 chemical-shift based assignments, quality = 0.28, support = 6.25, residual support = 152.6:
O HN LEU 31 - HB2 LEU 31 10.000% * 81.3426% (0.28 10.0 7.43 187.07) = 81.343% kept
HN GLY 87 - HB2 LEU 31 10.000% * 5.9996% (0.30 1.0 1.39 4.99) = 6.000% kept
HN GLY 86 - HB2 LEU 31 10.000% * 5.8508% (0.29 1.0 1.39 2.86) = 5.851% kept
HN GLY 64 - HB2 LEU 31 10.000% * 3.2154% (0.29 1.0 0.76 0.02) = 3.215% kept
HN LYS+ 99 - HB2 LEU 31 10.000% * 1.7737% (0.31 1.0 0.39 0.02) = 1.774% kept
HN MET 96 - HB2 LEU 31 10.000% * 1.6365% (0.32 1.0 0.35 0.02) = 1.637% kept
HN GLY 108 - HB2 LEU 31 10.000% * 0.0919% (0.31 1.0 0.02 0.02) = 0.092%
HN TYR 107 - HB2 LEU 31 10.000% * 0.0420% (0.14 1.0 0.02 0.02) = 0.042%
HN SER 113 - HB2 LEU 31 10.000% * 0.0289% (0.10 1.0 0.02 0.02) = 0.029%
HN ALA 116 - HB2 LEU 31 10.000% * 0.0186% (0.06 1.0 0.02 0.02) = 0.019%
Peak 1654 (8.73, 2.06, 40.90 ppm):
2 chemical-shift based assignments, quality = 0.28, support = 6.88, residual support = 69.7:
HN LYS+ 32 - HB2 LEU 31 50.000% * 68.5886% (0.27 8.49 97.34) = 68.589% kept
HN LYS+ 20 - HB2 LEU 31 50.000% * 31.4114% (0.31 3.37 9.49) = 31.411% kept
Peak 1655 (8.17, 1.29, 40.90 ppm):
10 chemical-shift based assignments, quality = 0.17, support = 6.2, residual support = 160.0:
O HN LEU 31 - HB3 LEU 31 10.000% * 85.2815% (0.17 10.0 7.09 187.07) = 85.282% kept
HN GLY 87 - HB3 LEU 31 10.000% * 5.7217% (0.19 1.0 1.16 4.99) = 5.722% kept
HN GLY 86 - HB3 LEU 31 10.000% * 5.4660% (0.18 1.0 1.19 2.86) = 5.466% kept
HN GLY 64 - HB3 LEU 31 10.000% * 2.7773% (0.18 1.0 0.61 0.02) = 2.777% kept
HN LYS+ 99 - HB3 LEU 31 10.000% * 0.1496% (0.30 1.0 0.02 0.02) = 0.150%
HN GLY 108 - HB3 LEU 31 10.000% * 0.1496% (0.30 1.0 0.02 0.02) = 0.150%
HN MET 96 - HB3 LEU 31 10.000% * 0.1406% (0.28 1.0 0.02 0.02) = 0.141%
HN TYR 107 - HB3 LEU 31 10.000% * 0.1298% (0.26 1.0 0.02 0.02) = 0.130%
HN SER 113 - HB3 LEU 31 10.000% * 0.1049% (0.21 1.0 0.02 0.02) = 0.105%
HN ALA 116 - HB3 LEU 31 10.000% * 0.0789% (0.16 1.0 0.02 0.02) = 0.079%
Peak 1656 (8.73, 1.29, 40.90 ppm):
2 chemical-shift based assignments, quality = 0.279, support = 7.08, residual support = 72.7:
HN LYS+ 32 - HB3 LEU 31 50.000% * 71.9975% (0.27 8.69 97.34) = 71.998% kept
HN LYS+ 20 - HB3 LEU 31 50.000% * 28.0025% (0.31 2.93 9.49) = 28.002% kept
Peak 1657 (8.18, 1.26, 27.31 ppm):
10 chemical-shift based assignments, quality = 0.888, support = 4.8, residual support = 100.7:
HN LEU 31 - HG LEU 31 10.000% * 53.0932% (0.87 7.39 187.07) = 53.093% kept
HN GLY 87 - HG LEU 31 10.000% * 18.2506% (0.92 2.39 4.99) = 18.251% kept
HN GLY 86 - HG LEU 31 10.000% * 16.8089% (0.90 2.26 2.86) = 16.809% kept
HN GLY 64 - HG LEU 31 10.000% * 5.5026% (0.90 0.74 0.02) = 5.503% kept
HN LYS+ 99 - HG LEU 31 10.000% * 3.1332% (0.98 0.39 0.02) = 3.133% kept
HN MET 96 - HG LEU 31 10.000% * 2.8910% (1.00 0.35 0.02) = 2.891% kept
HN GLY 108 - HG LEU 31 10.000% * 0.1624% (0.98 0.02 0.02) = 0.162%
HN TYR 107 - HG LEU 31 10.000% * 0.0743% (0.45 0.02 0.02) = 0.074%
HN SER 113 - HG LEU 31 10.000% * 0.0511% (0.31 0.02 0.02) = 0.051%
HN ALA 116 - HG LEU 31 10.000% * 0.0328% (0.20 0.02 0.02) = 0.033%
Peak 1658 (8.73, 1.26, 27.31 ppm):
2 chemical-shift based assignments, quality = 0.874, support = 6.57, residual support = 70.8:
HN LYS+ 32 - HG LEU 31 50.000% * 69.7910% (0.83 8.11 97.34) = 69.791% kept
HN LYS+ 20 - HG LEU 31 50.000% * 30.2090% (0.96 3.04 9.49) = 30.209% kept
Peak 1659 (3.94, 0.66, 26.34 ppm):
6 chemical-shift based assignments, quality = 0.832, support = 2.12, residual support = 3.26:
QA GLY 87 - QD1 LEU 31 16.667% * 38.0069% (0.97 2.70 4.99) = 38.007% kept
HA GLU- 36 - QD1 LEU 31 16.667% * 23.2879% (0.98 1.63 1.56) = 23.288% kept
QA GLY 86 - QD1 LEU 31 16.667% * 23.0785% (0.69 2.30 2.86) = 23.079% kept
HA LEU 28 - QD1 LEU 31 16.667% * 11.2045% (0.57 1.36 2.93) = 11.204% kept
HD3 PRO 23 - QD1 LEU 31 16.667% * 3.9656% (0.38 0.72 0.27) = 3.966% kept
HA2 GLY 76 - QD1 LEU 31 16.667% * 0.4566% (0.34 0.09 0.02) = 0.457%
Peak 1660 (8.18, 0.66, 26.34 ppm):
10 chemical-shift based assignments, quality = 0.889, support = 4.87, residual support = 100.9:
HN LEU 31 - QD1 LEU 31 10.000% * 53.1230% (0.87 7.36 187.07) = 53.123% kept
HN GLY 87 - QD1 LEU 31 10.000% * 20.7221% (0.92 2.70 4.99) = 20.722% kept
HN GLY 86 - QD1 LEU 31 10.000% * 16.5370% (0.90 2.22 2.86) = 16.537% kept
HN GLY 64 - QD1 LEU 31 10.000% * 3.2439% (0.90 0.43 0.02) = 3.244% kept
HN LYS+ 99 - QD1 LEU 31 10.000% * 3.1476% (0.98 0.39 0.02) = 3.148% kept
HN MET 96 - QD1 LEU 31 10.000% * 2.9043% (1.00 0.35 0.02) = 2.904% kept
HN GLY 108 - QD1 LEU 31 10.000% * 0.1631% (0.98 0.02 0.02) = 0.163%
HN TYR 107 - QD1 LEU 31 10.000% * 0.0746% (0.45 0.02 0.02) = 0.075%
HN SER 113 - QD1 LEU 31 10.000% * 0.0514% (0.31 0.02 0.02) = 0.051%
HN ALA 116 - QD1 LEU 31 10.000% * 0.0329% (0.20 0.02 0.02) = 0.033%
Peak 1661 (8.74, 0.66, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.98, support = 7.78, residual support = 64.6:
HN LYS+ 32 - QD1 LEU 31 50.000% * 62.7243% (1.00 9.04 97.34) = 62.724% kept
HN LYS+ 20 - QD1 LEU 31 50.000% * 37.2757% (0.95 5.68 9.49) = 37.276% kept
Peak 1662 (3.93, 0.33, 23.43 ppm):
7 chemical-shift based assignments, quality = 0.756, support = 2.51, residual support = 2.52:
HA GLU- 36 - QD2 LEU 31 14.286% * 26.9092% (0.73 3.12 1.56) = 26.909% kept
QA GLY 86 - QD2 LEU 31 14.286% * 26.0264% (0.97 2.27 2.86) = 26.026% kept
QA GLY 87 - QD2 LEU 31 14.286% * 23.7800% (0.69 2.91 4.99) = 23.780% kept
HD3 PRO 23 - QD2 LEU 31 14.286% * 16.3255% (0.73 1.89 0.27) = 16.326% kept
HA LEU 28 - QD2 LEU 31 14.286% * 4.4433% (0.25 1.50 2.93) = 4.443% kept
HA2 GLY 76 - QD2 LEU 31 14.286% * 2.4495% (0.69 0.30 0.02) = 2.449% kept
HB3 SER 27 - QD2 LEU 31 14.286% * 0.0661% (0.28 0.02 0.02) = 0.066%
Peak 1663 (6.50, 0.33, 23.43 ppm):
1 chemical-shift based assignment, quality = 0.991, support = 0.839, residual support = 2.7:
T QE TYR 22 - QD2 LEU 31 100.000% *100.0000% (0.99 10.00 0.84 2.70) = 100.000% kept
Peak 1664 (6.93, 0.33, 23.43 ppm):
4 chemical-shift based assignments, quality = 0.896, support = 1.2, residual support = 2.09:
QD TYR 22 - QD2 LEU 31 25.000% * 76.5316% (0.92 1.48 2.70) = 76.532% kept
QD TYR 77 - QD2 LEU 31 25.000% * 13.2728% (0.80 0.30 0.14) = 13.273% kept
HD22 ASN 88 - QD2 LEU 31 25.000% * 10.0230% (0.84 0.21 0.02) = 10.023% kept
HN GLY 59 - QD2 LEU 31 25.000% * 0.1725% (0.15 0.02 0.02) = 0.173%
Peak 1665 (7.74, 0.33, 23.43 ppm):
2 chemical-shift based assignments, quality = 0.979, support = 4.28, residual support = 8.33:
HN LYS+ 34 - QD2 LEU 31 50.000% * 98.1186% (0.99 4.35 8.49) = 98.119% kept
HN THR 42 - QD2 LEU 31 50.000% * 1.8814% (0.34 0.24 0.02) = 1.881% kept
Peak 1666 (8.06, 0.33, 23.43 ppm):
6 chemical-shift based assignments, quality = 0.892, support = 4.79, residual support = 12.0:
HN ASP- 30 - QD2 LEU 31 16.667% * 50.4353% (0.87 5.94 17.20) = 50.435% kept
HN LEU 35 - QD2 LEU 31 16.667% * 39.6040% (0.92 4.38 8.35) = 39.604% kept
HN PHE 91 - QD2 LEU 31 16.667% * 6.2588% (0.97 0.66 0.02) = 6.259% kept
HN VAL 114 - QD2 LEU 31 16.667% * 3.5321% (0.80 0.45 0.02) = 3.532% kept
HN ASP- 54 - QD2 LEU 31 16.667% * 0.1030% (0.53 0.02 0.02) = 0.103%
HN LYS+ 92 - QD2 LEU 31 16.667% * 0.0668% (0.34 0.02 0.02) = 0.067%
Peak 1667 (8.18, 0.33, 23.43 ppm):
10 chemical-shift based assignments, quality = 0.889, support = 5.12, residual support = 103.2:
HN LEU 31 - QD2 LEU 31 10.000% * 54.4147% (0.87 7.74 187.07) = 54.415% kept
HN GLY 87 - QD2 LEU 31 10.000% * 19.6295% (0.92 2.62 4.99) = 19.630% kept
HN GLY 86 - QD2 LEU 31 10.000% * 16.0874% (0.90 2.21 2.86) = 16.087% kept
HN LYS+ 99 - QD2 LEU 31 10.000% * 3.3186% (0.98 0.42 0.02) = 3.319% kept
HN GLY 64 - QD2 LEU 31 10.000% * 3.1742% (0.90 0.44 0.02) = 3.174% kept
HN MET 96 - QD2 LEU 31 10.000% * 3.0620% (1.00 0.38 0.02) = 3.062% kept
HN GLY 108 - QD2 LEU 31 10.000% * 0.1589% (0.98 0.02 0.02) = 0.159%
HN TYR 107 - QD2 LEU 31 10.000% * 0.0727% (0.45 0.02 0.02) = 0.073%
HN SER 113 - QD2 LEU 31 10.000% * 0.0500% (0.31 0.02 0.02) = 0.050%
HN ALA 116 - QD2 LEU 31 10.000% * 0.0321% (0.20 0.02 0.02) = 0.032%
Peak 1668 (8.74, 0.33, 23.43 ppm):
2 chemical-shift based assignments, quality = 0.985, support = 7.31, residual support = 72.5:
HN LYS+ 32 - QD2 LEU 31 50.000% * 71.7398% (1.00 8.76 97.34) = 71.740% kept
HN LYS+ 20 - QD2 LEU 31 50.000% * 28.2602% (0.95 3.65 9.49) = 28.260% kept
Peak 1669 (1.82, 0.33, 23.43 ppm):
5 chemical-shift based assignments, quality = 0.828, support = 3.53, residual support = 34.8:
HG2 LYS+ 32 - QD2 LEU 31 20.000% * 30.3438% (0.57 5.34 97.34) = 30.344% kept
HG LEU 35 - QD2 LEU 31 20.000% * 29.5262% (0.95 3.11 8.35) = 29.526% kept
HB2 LEU 35 - QD2 LEU 31 20.000% * 28.9361% (0.95 3.05 8.35) = 28.936% kept
HB3 MET 46 - QD2 LEU 31 20.000% * 10.2864% (1.00 1.03 3.32) = 10.286% kept
HB2 LEU 50 - QD2 LEU 31 20.000% * 0.9075% (0.45 0.20 0.02) = 0.908%
Peak 1670 (1.82, 0.66, 26.34 ppm):
5 chemical-shift based assignments, quality = 0.942, support = 2.75, residual support = 14.9:
T HB3 MET 46 - QD1 LEU 31 20.000% * 78.1146% (1.00 10.00 2.54 3.32) = 78.115% kept
HG2 LYS+ 32 - QD1 LEU 31 20.000% * 11.8399% (0.57 1.00 5.35 97.34) = 11.840% kept
HG LEU 35 - QD1 LEU 31 20.000% * 5.7960% (0.95 1.00 1.57 8.35) = 5.796% kept
HB2 LEU 35 - QD1 LEU 31 20.000% * 4.0849% (0.95 1.00 1.11 8.35) = 4.085% kept
HB2 LEU 50 - QD1 LEU 31 20.000% * 0.1647% (0.45 1.00 0.09 0.02) = 0.165%
Peak 1671 (3.94, 1.26, 27.31 ppm):
6 chemical-shift based assignments, quality = 0.826, support = 2.26, residual support = 3.3:
QA GLY 87 - HG LEU 31 16.667% * 39.3952% (0.95 2.85 4.99) = 39.395% kept
QA GLY 86 - HG LEU 31 16.667% * 28.0032% (0.73 2.64 2.86) = 28.003% kept
HA GLU- 36 - HG LEU 31 16.667% * 19.8671% (0.96 1.41 1.56) = 19.867% kept
HA LEU 28 - HG LEU 31 16.667% * 7.1428% (0.53 0.93 2.93) = 7.143% kept
HD3 PRO 23 - HG LEU 31 16.667% * 5.0895% (0.41 0.85 0.27) = 5.089% kept
HA2 GLY 76 - HG LEU 31 16.667% * 0.5022% (0.38 0.09 0.02) = 0.502%
Peak 1672 (1.84, 3.61, 61.28 ppm):
11 chemical-shift based assignments, quality = 0.706, support = 4.73, residual support = 91.5:
O T QB LYS+ 32 - HA LYS+ 32 9.091% * 42.3529% (0.87 10.0 10.00 4.61 107.86) = 42.353% kept
O T HG2 LYS+ 32 - HA LYS+ 32 9.091% * 36.0907% (0.74 10.0 10.00 5.26 107.86) = 36.091% kept
T HB2 LEU 35 - HA LYS+ 32 9.091% * 16.1089% (0.33 1.0 10.00 3.84 33.14) = 16.109% kept
HG LEU 35 - HA LYS+ 32 9.091% * 4.5686% (0.33 1.0 1.00 5.67 33.14) = 4.569% kept
T HG3 PRO 17 - HA LYS+ 32 9.091% * 0.4096% (0.84 1.0 10.00 0.02 4.47) = 0.410%
HB2 LYS+ 58 - HA LYS+ 32 9.091% * 0.3517% (0.51 1.0 1.00 0.28 0.02) = 0.352%
HB VAL 82 - HA LYS+ 32 9.091% * 0.0424% (0.87 1.0 1.00 0.02 0.02) = 0.042%
HB2 LEU 50 - HA LYS+ 32 9.091% * 0.0410% (0.84 1.0 1.00 0.02 0.02) = 0.041%
QB GLU- 60 - HA LYS+ 32 9.091% * 0.0131% (0.27 1.0 1.00 0.02 0.02) = 0.013%
HB2 LYS+ 69 - HA LYS+ 32 9.091% * 0.0118% (0.24 1.0 1.00 0.02 0.98) = 0.012%
HB3 MET 46 - HA LYS+ 32 9.091% * 0.0093% (0.19 1.0 1.00 0.02 1.27) = 0.009%
Peak 1673 (1.33, 3.61, 61.28 ppm):
11 chemical-shift based assignments, quality = 0.774, support = 2.48, residual support = 24.7:
HB3 LEU 35 - HA LYS+ 32 9.091% * 69.8046% (0.90 3.16 33.14) = 69.805% kept
QG2 THR 10 - HA LYS+ 32 9.091% * 13.0075% (0.32 1.66 5.10) = 13.008% kept
HG2 LYS+ 20 - HA LYS+ 32 9.091% * 8.4493% (0.92 0.37 8.63) = 8.449% kept
HB3 LYS+ 21 - HA LYS+ 32 9.091% * 4.6865% (0.40 0.48 0.85) = 4.686% kept
HG3 ARG+ 47 - HA LYS+ 32 9.091% * 1.3002% (0.24 0.22 0.02) = 1.300% kept
HB2 LYS+ 20 - HA LYS+ 32 9.091% * 1.1992% (0.55 0.09 8.63) = 1.199% kept
HG3 LYS+ 58 - HA LYS+ 32 9.091% * 0.4691% (0.95 0.02 0.02) = 0.469%
QG LYS+ 120 - HA LYS+ 32 9.091% * 0.4418% (0.90 0.02 0.02) = 0.442%
HB3 LEU 28 - HA LYS+ 32 9.091% * 0.2710% (0.55 0.02 3.12) = 0.271%
HB3 LYS+ 58 - HA LYS+ 32 9.091% * 0.2514% (0.51 0.02 0.02) = 0.251%
QG LYS+ 109 - HA LYS+ 32 9.091% * 0.1193% (0.24 0.02 0.02) = 0.119%
Peak 1674 (1.08, 3.61, 61.28 ppm):
7 chemical-shift based assignments, quality = 0.751, support = 3.07, residual support = 46.6:
T QG2 THR 10 - HA LYS+ 32 14.286% * 56.6254% (0.93 1.0 10.00 1.66 5.10) = 56.625% kept
O T HG3 LYS+ 32 - HA LYS+ 32 14.286% * 40.5453% (0.55 10.0 10.00 5.21 107.86) = 40.545% kept
QD2 LEU 71 - HA LYS+ 32 14.286% * 1.2878% (0.27 1.0 1.00 1.29 0.12) = 1.288% kept
HG3 LYS+ 20 - HA LYS+ 32 14.286% * 0.7862% (0.24 1.0 1.00 0.88 8.63) = 0.786%
QG2 THR 11 - HA LYS+ 32 14.286% * 0.6780% (0.33 1.0 1.00 0.56 0.02) = 0.678%
QB ALA 81 - HA LYS+ 32 14.286% * 0.0573% (0.78 1.0 1.00 0.02 0.02) = 0.057%
HB3 LEU 50 - HA LYS+ 32 14.286% * 0.0199% (0.27 1.0 1.00 0.02 0.02) = 0.020%
Peak 1675 (0.62, 3.61, 61.28 ppm):
5 chemical-shift based assignments, quality = 0.42, support = 4.35, residual support = 25.7:
T QD1 LEU 35 - HA LYS+ 32 20.000% * 74.4061% (0.47 10.00 5.36 33.14) = 74.406% kept
T QG2 THR 10 - HA LYS+ 32 20.000% * 21.0590% (0.16 10.00 1.66 5.10) = 21.059% kept
QG1 VAL 4 - HA LYS+ 32 20.000% * 3.0549% (0.67 1.00 0.58 0.57) = 3.055% kept
T QB ALA 24 - HA LYS+ 32 20.000% * 1.4460% (0.92 10.00 0.02 0.02) = 1.446% kept
QD2 LEU 68 - HA LYS+ 32 20.000% * 0.0340% (0.22 1.00 0.02 0.02) = 0.034%
Peak 1676 (0.97, 3.61, 61.28 ppm):
6 chemical-shift based assignments, quality = 0.951, support = 1.62, residual support = 4.96:
T QG2 THR 10 - HA LYS+ 32 16.667% * 97.1821% (0.95 10.00 1.66 5.10) = 97.182% kept
QG2 VAL 43 - HA LYS+ 32 16.667% * 2.6526% (0.96 1.00 0.45 0.15) = 2.653% kept
QG2 THR 41 - HA LYS+ 32 16.667% * 0.0998% (0.81 1.00 0.02 0.02) = 0.100%
HG LEU 57 - HA LYS+ 32 16.667% * 0.0237% (0.19 1.00 0.02 0.02) = 0.024%
HG3 ARG+ 74 - HA LYS+ 32 16.667% * 0.0209% (0.17 1.00 0.02 0.02) = 0.021%
QG1 VAL 43 - HA LYS+ 32 16.667% * 0.0209% (0.17 1.00 0.02 0.15) = 0.021%
Peak 1677 (3.59, 1.85, 32.48 ppm):
4 chemical-shift based assignments, quality = 0.635, support = 4.1, residual support = 92.6:
O T HA LYS+ 32 - QB LYS+ 32 25.000% * 85.6749% (0.60 10.0 10.00 4.61 107.86) = 85.675% kept
HA ALA 24 - QB LYS+ 32 25.000% * 7.1018% (0.99 1.0 1.00 1.01 0.02) = 7.102% kept
HD3 PRO 17 - QB LYS+ 32 25.000% * 4.0877% (0.97 1.0 1.00 0.59 4.47) = 4.088% kept
HA2 GLY 25 - QB LYS+ 32 25.000% * 3.1356% (0.28 1.0 1.00 1.60 0.23) = 3.136% kept
Peak 1678 (3.60, 1.83, 26.66 ppm):
4 chemical-shift based assignments, quality = 0.861, support = 3.31, residual support = 52.1:
T HD3 PRO 17 - HG2 LYS+ 32 25.000% * 50.4382% (0.97 1.0 10.00 1.67 4.47) = 50.438% kept
O T HA LYS+ 32 - HG2 LYS+ 32 25.000% * 46.2085% (0.74 10.0 10.00 5.26 107.86) = 46.209% kept
HA ALA 24 - HG2 LYS+ 32 25.000% * 3.3427% (0.95 1.0 1.00 1.13 0.02) = 3.343% kept
HA2 GLY 25 - HG2 LYS+ 32 25.000% * 0.0106% (0.17 1.0 1.00 0.02 0.23) = 0.011%
Peak 1679 (1.84, 1.10, 26.66 ppm):
9 chemical-shift based assignments, quality = 0.785, support = 3.89, residual support = 96.5:
O T HG2 LYS+ 32 - HG3 LYS+ 32 11.111% * 54.4297% (0.96 10.0 10.00 4.53 107.86) = 54.430% kept
O QB LYS+ 32 - HG3 LYS+ 32 11.111% * 31.0907% (0.55 10.0 1.00 4.26 107.86) = 31.091% kept
T HG LEU 35 - HG3 LYS+ 32 11.111% * 11.3009% (0.66 1.0 10.00 0.60 33.14) = 11.301% kept
HB3 MET 46 - HG3 LYS+ 32 11.111% * 1.5697% (0.47 1.0 1.00 1.17 1.27) = 1.570% kept
HB2 LEU 35 - HG3 LYS+ 32 11.111% * 1.4819% (0.66 1.0 1.00 0.79 33.14) = 1.482% kept
HB2 LEU 50 - HG3 LYS+ 32 11.111% * 0.0548% (0.97 1.0 1.00 0.02 0.02) = 0.055%
HB VAL 82 - HG3 LYS+ 32 11.111% * 0.0311% (0.55 1.0 1.00 0.02 0.02) = 0.031%
HG3 PRO 17 - HG3 LYS+ 32 11.111% * 0.0289% (0.51 1.0 1.00 0.02 4.47) = 0.029%
HB2 LYS+ 58 - HG3 LYS+ 32 11.111% * 0.0122% (0.22 1.0 1.00 0.02 0.02) = 0.012%
Peak 1680 (3.60, 1.10, 26.66 ppm):
4 chemical-shift based assignments, quality = 0.791, support = 4.06, residual support = 81.8:
O T HA LYS+ 32 - HG3 LYS+ 32 25.000% * 75.7001% (0.74 10.0 10.00 5.21 107.86) = 75.700% kept
T HA ALA 24 - HG3 LYS+ 32 25.000% * 21.0329% (0.95 1.0 10.00 0.43 0.02) = 21.033% kept
HD3 PRO 17 - HG3 LYS+ 32 25.000% * 3.2496% (0.97 1.0 1.00 0.66 4.47) = 3.250% kept
HA2 GLY 25 - HG3 LYS+ 32 25.000% * 0.0173% (0.17 1.0 1.00 0.02 0.23) = 0.017%
Peak 1681 (2.61, 1.51, 29.90 ppm):
30 chemical-shift based assignments, quality = 0.44, support = 2.7, residual support = 85.1:
O HE3 LYS+ 32 - QD LYS+ 32 3.333% * 77.7768% (0.41 10.0 3.15 107.86) = 77.777% kept
HB3 ASP- 6 - QD LYS+ 21 3.333% * 9.8013% (0.55 1.0 1.88 11.29) = 9.801% kept
HB3 ASP- 6 - QD LYS+ 32 3.333% * 3.1203% (0.92 1.0 0.36 0.02) = 3.120% kept
HB3 TYR 5 - QD LYS+ 21 3.333% * 2.8069% (0.17 1.0 1.79 3.09) = 2.807% kept
QE LYS+ 99 - QD LYS+ 32 3.333% * 1.8248% (0.94 1.0 0.20 0.82) = 1.825% kept
HB3 ASP- 70 - QD LYS+ 32 3.333% * 1.3669% (0.49 1.0 0.30 1.29) = 1.367% kept
QB ASN 29 - QD LYS+ 32 3.333% * 1.0144% (0.96 1.0 0.11 2.11) = 1.014% kept
QE LYS+ 99 - QD LYS+ 21 3.333% * 0.8880% (0.56 1.0 0.17 0.02) = 0.888%
QB MET 102 - QD LYS+ 32 3.333% * 0.3430% (0.45 1.0 0.08 0.02) = 0.343%
HB3 ASP- 75 - QD LYS+ 32 3.333% * 0.1300% (0.69 1.0 0.02 0.02) = 0.130%
QB ASN 29 - QD LYS+ 21 3.333% * 0.1091% (0.58 1.0 0.02 0.02) = 0.109%
HB3 HIS 80 - QD LYS+ 32 3.333% * 0.0921% (0.49 1.0 0.02 0.02) = 0.092%
HB3 ASP- 93 - QD LYS+ 32 3.333% * 0.0778% (0.41 1.0 0.02 0.02) = 0.078%
HB3 ASP- 75 - QD LYS+ 21 3.333% * 0.0776% (0.41 1.0 0.02 0.22) = 0.078%
HB3 HIS 80 - QD LYS+ 21 3.333% * 0.0550% (0.29 1.0 0.02 0.02) = 0.055%
HB3 ASP- 70 - QD LYS+ 21 3.333% * 0.0550% (0.29 1.0 0.02 0.02) = 0.055%
HB3 TYR 5 - QD LYS+ 32 3.333% * 0.0526% (0.28 1.0 0.02 1.63) = 0.053%
QB MET 102 - QD LYS+ 21 3.333% * 0.0507% (0.27 1.0 0.02 0.02) = 0.051%
HE3 LYS+ 32 - QD LYS+ 21 3.333% * 0.0465% (0.25 1.0 0.02 0.85) = 0.046%
HB3 ASP- 93 - QD LYS+ 21 3.333% * 0.0465% (0.25 1.0 0.02 0.14) = 0.046%
QB ASN 29 - QD LYS+ 118 3.333% * 0.0423% (0.22 1.0 0.02 0.02) = 0.042%
QE LYS+ 99 - QD LYS+ 118 3.333% * 0.0414% (0.22 1.0 0.02 0.02) = 0.041%
HB3 ASP- 6 - QD LYS+ 118 3.333% * 0.0404% (0.21 1.0 0.02 0.02) = 0.040%
HB3 ASP- 75 - QD LYS+ 118 3.333% * 0.0301% (0.16 1.0 0.02 0.02) = 0.030%
HB3 ASP- 70 - QD LYS+ 118 3.333% * 0.0213% (0.11 1.0 0.02 0.02) = 0.021%
HB3 HIS 80 - QD LYS+ 118 3.333% * 0.0213% (0.11 1.0 0.02 0.02) = 0.021%
QB MET 102 - QD LYS+ 118 3.333% * 0.0196% (0.10 1.0 0.02 0.02) = 0.020%
HE3 LYS+ 32 - QD LYS+ 118 3.333% * 0.0180% (0.09 1.0 0.02 0.02) = 0.018%
HB3 ASP- 93 - QD LYS+ 118 3.333% * 0.0180% (0.09 1.0 0.02 0.02) = 0.018%
HB3 TYR 5 - QD LYS+ 118 3.333% * 0.0122% (0.06 1.0 0.02 0.02) = 0.012%
Peak 1682 (2.63, 3.61, 61.28 ppm):
9 chemical-shift based assignments, quality = 0.838, support = 3.95, residual support = 70.8:
HE3 LYS+ 32 - HA LYS+ 32 11.111% * 65.2781% (0.87 5.36 107.86) = 65.278% kept
HB3 ASP- 70 - HA LYS+ 32 11.111% * 22.3059% (0.92 1.74 1.29) = 22.306% kept
QE LYS+ 99 - HA LYS+ 32 11.111% * 4.5572% (0.47 0.69 0.82) = 4.557% kept
QB ASN 29 - HA LYS+ 32 11.111% * 3.3530% (0.51 0.47 2.11) = 3.353% kept
HB3 ASP- 6 - HA LYS+ 32 11.111% * 2.9316% (0.44 0.48 0.02) = 2.932% kept
QB MET 102 - HA LYS+ 32 11.111% * 1.3964% (0.90 0.11 0.02) = 1.396% kept
QB ASP- 105 - HA LYS+ 32 11.111% * 0.0755% (0.27 0.02 0.02) = 0.075%
HB3 ASP- 75 - HA LYS+ 32 11.111% * 0.0605% (0.22 0.02 0.02) = 0.060%
QB ASP- 112 - HA LYS+ 32 11.111% * 0.0419% (0.15 0.02 0.02) = 0.042%
Peak 1683 (2.98, 3.61, 61.28 ppm):
7 chemical-shift based assignments, quality = 0.899, support = 4.14, residual support = 83.3:
HE2 LYS+ 32 - HA LYS+ 32 14.286% * 76.9791% (0.94 5.10 107.86) = 76.979% kept
HB3 PHE 91 - HA LYS+ 32 14.286% * 16.3188% (0.92 1.10 1.18) = 16.319% kept
HD3 ARG+ 47 - HA LYS+ 32 14.286% * 4.6049% (0.51 0.56 0.02) = 4.605% kept
HG2 MET 26 - HA LYS+ 32 14.286% * 1.7136% (0.19 0.55 1.65) = 1.714% kept
HB2 ASP- 52 - HA LYS+ 32 14.286% * 0.2270% (0.71 0.02 0.02) = 0.227%
HB2 ASP- 55 - HA LYS+ 32 14.286% * 0.0869% (0.27 0.02 0.02) = 0.087%
HB2 TYR 100 - HA LYS+ 32 14.286% * 0.0696% (0.22 0.02 0.02) = 0.070%
Peak 1684 (2.63, 1.83, 26.66 ppm):
9 chemical-shift based assignments, quality = 0.929, support = 4.51, residual support = 99.5:
O HE3 LYS+ 32 - HG2 LYS+ 32 11.111% * 92.1996% (0.95 10.0 4.80 107.86) = 92.200% kept
QB ASN 29 - HG2 LYS+ 32 11.111% * 3.2004% (0.36 1.0 1.81 2.11) = 3.200% kept
HB3 ASP- 70 - HG2 LYS+ 32 11.111% * 2.2948% (0.97 1.0 0.49 1.29) = 2.295% kept
QB MET 102 - HG2 LYS+ 32 11.111% * 2.1692% (0.96 1.0 0.47 0.02) = 2.169% kept
QB ASP- 105 - HG2 LYS+ 32 11.111% * 0.0387% (0.40 1.0 0.02 0.02) = 0.039%
QE LYS+ 99 - HG2 LYS+ 32 11.111% * 0.0321% (0.33 1.0 0.02 0.82) = 0.032%
HB3 ASP- 6 - HG2 LYS+ 32 11.111% * 0.0290% (0.30 1.0 0.02 0.02) = 0.029%
QB ASP- 112 - HG2 LYS+ 32 11.111% * 0.0235% (0.24 1.0 0.02 0.02) = 0.023%
HB3 ASP- 75 - HG2 LYS+ 32 11.111% * 0.0127% (0.13 1.0 0.02 0.02) = 0.013%
Peak 1685 (2.63, 1.10, 26.66 ppm):
9 chemical-shift based assignments, quality = 0.861, support = 4.81, residual support = 96.9:
O HE3 LYS+ 32 - HG3 LYS+ 32 11.111% * 89.6961% (0.87 10.0 5.24 107.86) = 89.696% kept
HB3 ASP- 70 - HG3 LYS+ 32 11.111% * 6.3487% (0.92 1.0 1.34 1.29) = 6.349% kept
QB ASN 29 - HG3 LYS+ 32 11.111% * 2.4161% (0.51 1.0 0.92 2.11) = 2.416% kept
QB MET 102 - HG3 LYS+ 32 11.111% * 1.3801% (0.89 1.0 0.30 0.02) = 1.380% kept
QE LYS+ 99 - HG3 LYS+ 32 11.111% * 0.0487% (0.47 1.0 0.02 0.82) = 0.049%
HB3 ASP- 6 - HG3 LYS+ 32 11.111% * 0.0448% (0.43 1.0 0.02 0.02) = 0.045%
QB ASP- 105 - HG3 LYS+ 32 11.111% * 0.0278% (0.27 1.0 0.02 0.02) = 0.028%
HB3 ASP- 75 - HG3 LYS+ 32 11.111% * 0.0223% (0.22 1.0 0.02 0.02) = 0.022%
QB ASP- 112 - HG3 LYS+ 32 11.111% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015%
Peak 1686 (2.98, 1.10, 26.66 ppm):
6 chemical-shift based assignments, quality = 0.951, support = 4.74, residual support = 103.8:
O HE2 LYS+ 32 - HG3 LYS+ 32 16.667% * 96.1797% (0.97 10.0 4.90 107.86) = 96.180% kept
HB3 PHE 91 - HG3 LYS+ 32 16.667% * 2.8404% (0.78 1.0 0.74 1.18) = 2.840% kept
HD3 ARG+ 47 - HG3 LYS+ 32 16.667% * 0.8424% (0.70 1.0 0.24 0.02) = 0.842%
HB2 ASP- 52 - HG3 LYS+ 32 16.667% * 0.0864% (0.87 1.0 0.02 0.02) = 0.086%
HB2 TYR 100 - HG3 LYS+ 32 16.667% * 0.0362% (0.36 1.0 0.02 0.02) = 0.036%
HB2 ASP- 55 - HG3 LYS+ 32 16.667% * 0.0149% (0.15 1.0 0.02 0.02) = 0.015%
Peak 1687 (2.99, 2.63, 42.52 ppm):
10 chemical-shift based assignments, quality = 0.772, support = 4.39, residual support = 98.0:
O T HE2 LYS+ 32 - HE3 LYS+ 32 10.000% * 90.8646% (0.80 10.0 10.00 4.75 107.86) = 90.865% kept
HD3 ARG+ 47 - HE3 LYS+ 32 10.000% * 5.0067% (0.73 1.0 1.00 1.20 0.02) = 5.007% kept
T HE2 LYS+ 32 - QE LYS+ 99 10.000% * 2.5352% (0.13 1.0 10.00 0.34 0.82) = 2.535% kept
HB3 PHE 91 - HE3 LYS+ 32 10.000% * 1.4012% (0.55 1.0 1.00 0.45 1.18) = 1.401% kept
HB2 ASP- 52 - HE3 LYS+ 32 10.000% * 0.0942% (0.83 1.0 1.00 0.02 0.02) = 0.094%
HB2 TYR 100 - HE3 LYS+ 32 10.000% * 0.0505% (0.44 1.0 1.00 0.02 0.02) = 0.051%
HB2 ASP- 52 - QE LYS+ 99 10.000% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.015%
HD3 ARG+ 47 - QE LYS+ 99 10.000% * 0.0137% (0.12 1.0 1.00 0.02 0.02) = 0.014%
HB3 PHE 91 - QE LYS+ 99 10.000% * 0.0102% (0.09 1.0 1.00 0.02 0.02) = 0.010%
HB2 TYR 100 - QE LYS+ 99 10.000% * 0.0083% (0.07 1.0 1.00 0.02 2.08) = 0.008%
Peak 1688 (2.63, 2.98, 42.52 ppm):
8 chemical-shift based assignments, quality = 0.832, support = 4.6, residual support = 104.4:
O T HE3 LYS+ 32 - HE2 LYS+ 32 12.500% * 96.7389% (0.84 10.0 10.00 4.75 107.86) = 96.739% kept
HB3 ASP- 70 - HE2 LYS+ 32 12.500% * 1.9021% (0.81 1.0 1.00 0.40 1.29) = 1.902% kept
QB MET 102 - HE2 LYS+ 32 12.500% * 1.0277% (0.83 1.0 1.00 0.21 0.02) = 1.028% kept
T QE LYS+ 99 - HE2 LYS+ 32 12.500% * 0.1932% (0.17 1.0 10.00 0.02 0.82) = 0.193%
QB ASP- 105 - HE2 LYS+ 32 12.500% * 0.0592% (0.51 1.0 1.00 0.02 0.02) = 0.059%
QB ASP- 112 - HE2 LYS+ 32 12.500% * 0.0401% (0.35 1.0 1.00 0.02 0.02) = 0.040%
QB ASN 29 - HE2 LYS+ 32 12.500% * 0.0217% (0.19 1.0 1.00 0.02 2.11) = 0.022%
HB3 ASP- 6 - HE2 LYS+ 32 12.500% * 0.0171% (0.15 1.0 1.00 0.02 0.02) = 0.017%
Peak 1689 (3.85, 1.83, 26.66 ppm):
11 chemical-shift based assignments, quality = 0.902, support = 1.97, residual support = 4.26:
T HD2 PRO 17 - HG2 LYS+ 32 9.091% * 95.1707% (0.92 10.00 2.06 4.47) = 95.171% kept
QB SER 103 - HG2 LYS+ 32 9.091% * 1.7418% (0.87 1.00 0.39 0.10) = 1.742% kept
HB THR 41 - HG2 LYS+ 32 9.091% * 1.5145% (0.55 1.00 0.53 0.02) = 1.515% kept
HA1 GLY 64 - HG2 LYS+ 32 9.091% * 1.0325% (0.70 1.00 0.28 0.02) = 1.032% kept
HA LEU 68 - HG2 LYS+ 32 9.091% * 0.3231% (0.17 1.00 0.37 0.02) = 0.323%
QB SER 95 - HG2 LYS+ 32 9.091% * 0.0570% (0.55 1.00 0.02 0.02) = 0.057%
HA VAL 39 - HG2 LYS+ 32 9.091% * 0.0490% (0.47 1.00 0.02 0.02) = 0.049%
QB SER 113 - HG2 LYS+ 32 9.091% * 0.0378% (0.36 1.00 0.02 0.02) = 0.038%
HA1 GLY 108 - HG2 LYS+ 32 9.091% * 0.0311% (0.30 1.00 0.02 0.02) = 0.031%
HB3 SER 67 - HG2 LYS+ 32 9.091% * 0.0251% (0.24 1.00 0.02 0.02) = 0.025%
HB3 SER 45 - HG2 LYS+ 32 9.091% * 0.0176% (0.17 1.00 0.02 0.02) = 0.018%
Peak 1690 (8.73, 1.85, 32.48 ppm):
2 chemical-shift based assignments, quality = 0.879, support = 6.59, residual support = 93.4:
O HN LYS+ 32 - QB LYS+ 32 50.000% * 85.4147% (0.86 10.0 7.20 107.86) = 85.415% kept
HN LYS+ 20 - QB LYS+ 32 50.000% * 14.5853% (0.97 1.0 3.02 8.63) = 14.585% kept
Peak 1691 (7.68, 1.85, 32.48 ppm):
3 chemical-shift based assignments, quality = 0.865, support = 5.18, residual support = 31.4:
HN LYS+ 33 - QB LYS+ 32 33.333% * 83.5834% (0.94 5.94 37.42) = 83.583% kept
HN GLY 72 - QB LYS+ 32 33.333% * 11.5775% (0.48 1.60 0.79) = 11.577% kept
HN VAL 73 - QB LYS+ 32 33.333% * 4.8391% (0.48 0.67 0.02) = 4.839% kept
Peak 1692 (3.85, 3.61, 61.28 ppm):
11 chemical-shift based assignments, quality = 0.902, support = 1.43, residual support = 4.19:
T HD2 PRO 17 - HA LYS+ 32 9.091% * 93.6407% (0.92 10.00 1.50 4.47) = 93.641% kept
QB SER 103 - HA LYS+ 32 9.091% * 2.7804% (0.87 1.00 0.47 0.10) = 2.780% kept
HA1 GLY 64 - HA LYS+ 32 9.091% * 1.5159% (0.71 1.00 0.32 0.02) = 1.516% kept
HB THR 41 - HA LYS+ 32 9.091% * 1.2351% (0.55 1.00 0.33 0.02) = 1.235% kept
HA LEU 68 - HA LYS+ 32 9.091% * 0.3926% (0.17 1.00 0.34 0.02) = 0.393%
QB SER 113 - HA LYS+ 32 9.091% * 0.2003% (0.36 1.00 0.08 0.02) = 0.200%
QB SER 95 - HA LYS+ 32 9.091% * 0.0745% (0.55 1.00 0.02 0.02) = 0.074%
HA VAL 39 - HA LYS+ 32 9.091% * 0.0640% (0.47 1.00 0.02 0.02) = 0.064%
HA1 GLY 108 - HA LYS+ 32 9.091% * 0.0406% (0.30 1.00 0.02 0.02) = 0.041%
HB3 SER 67 - HA LYS+ 32 9.091% * 0.0328% (0.24 1.00 0.02 0.02) = 0.033%
HB3 SER 45 - HA LYS+ 32 9.091% * 0.0230% (0.17 1.00 0.02 0.02) = 0.023%
Peak 1693 (7.68, 3.61, 61.28 ppm):
4 chemical-shift based assignments, quality = 0.691, support = 6.23, residual support = 35.4:
O HN LYS+ 33 - HA LYS+ 32 25.000% * 94.6131% (0.71 10.0 6.53 37.42) = 94.613% kept
HN VAL 73 - HA LYS+ 32 25.000% * 2.4055% (0.74 1.0 0.48 0.02) = 2.406% kept
HN GLY 72 - HA LYS+ 32 25.000% * 2.3659% (0.24 1.0 1.46 0.79) = 2.366% kept
HN THR 42 - HA LYS+ 32 25.000% * 0.6154% (0.15 1.0 0.61 0.41) = 0.615%
Peak 1694 (8.05, 3.61, 61.28 ppm):
7 chemical-shift based assignments, quality = 0.849, support = 5.58, residual support = 22.0:
HN LEU 35 - HA LYS+ 32 14.286% * 61.7434% (0.92 7.84 33.14) = 61.743% kept
HN PHE 91 - HA LYS+ 32 14.286% * 14.6466% (0.87 1.96 1.18) = 14.647% kept
HN ASP- 30 - HA LYS+ 32 14.286% * 11.4225% (0.44 3.06 11.71) = 11.422% kept
HN VAL 114 - HA LYS+ 32 14.286% * 6.9836% (0.97 0.84 0.11) = 6.984% kept
HN LYS+ 92 - HA LYS+ 32 14.286% * 4.8641% (0.74 0.76 0.02) = 4.864% kept
HN ASP- 44 - HA LYS+ 32 14.286% * 0.3105% (0.40 0.09 0.02) = 0.311%
HN ASP- 54 - HA LYS+ 32 14.286% * 0.0292% (0.17 0.02 0.02) = 0.029%
Peak 1695 (8.74, 3.61, 61.28 ppm):
2 chemical-shift based assignments, quality = 0.962, support = 7.21, residual support = 94.4:
O HN LYS+ 32 - HA LYS+ 32 50.000% * 86.4481% (0.96 10.0 7.85 107.86) = 86.448% kept
HN LYS+ 20 - HA LYS+ 32 50.000% * 13.5519% (0.95 1.0 3.17 8.63) = 13.552% kept
Peak 1696 (8.11, 1.85, 32.48 ppm):
7 chemical-shift based assignments, quality = 0.786, support = 0.755, residual support = 0.46:
HN GLU- 8 - QB LYS+ 32 14.286% * 50.6640% (0.96 0.85 0.72) = 50.664% kept
HN GLY 25 - QB LYS+ 32 14.286% * 33.3955% (0.68 0.79 0.23) = 33.396% kept
HN LEU 71 - QB LYS+ 32 14.286% * 12.4612% (0.41 0.49 0.12) = 12.461% kept
HN LYS+ 119 - QB LYS+ 32 14.286% * 1.1918% (0.96 0.02 0.02) = 1.192% kept
HN THR 2 - QB LYS+ 32 14.286% * 1.1075% (0.89 0.02 0.02) = 1.108% kept
HN THR 106 - QB LYS+ 32 14.286% * 0.7989% (0.64 0.02 0.02) = 0.799%
HN TYR 100 - QB LYS+ 32 14.286% * 0.3812% (0.31 0.02 0.02) = 0.381%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1698 (4.33, 1.10, 26.66 ppm):
9 chemical-shift based assignments, quality = 0.814, support = 0.658, residual support = 0.971:
HA LYS+ 69 - HG3 LYS+ 32 11.111% * 46.1153% (0.89 0.89 0.98) = 46.115% kept
HA ASN 29 - HG3 LYS+ 32 11.111% * 24.4613% (0.78 0.55 2.11) = 24.461% kept
HA LYS+ 66 - HG3 LYS+ 32 11.111% * 23.1575% (0.84 0.48 0.02) = 23.157% kept
HA ALA 65 - HG3 LYS+ 32 11.111% * 2.0772% (0.40 0.09 0.02) = 2.077% kept
HA ASP- 75 - HG3 LYS+ 32 11.111% * 1.0577% (0.92 0.02 0.02) = 1.058% kept
HB2 SER 67 - HG3 LYS+ 32 11.111% * 0.9999% (0.19 0.09 0.02) = 1.000%
HA SER 95 - HG3 LYS+ 32 11.111% * 0.8953% (0.78 0.02 0.02) = 0.895%
HA ASP- 55 - HG3 LYS+ 32 11.111% * 0.8545% (0.74 0.02 0.02) = 0.854%
HA VAL 82 - HG3 LYS+ 32 11.111% * 0.3814% (0.33 0.02 0.02) = 0.381%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1699 (8.74, 1.10, 26.66 ppm):
2 chemical-shift based assignments, quality = 0.957, support = 6.73, residual support = 82.6:
HN LYS+ 32 - HG3 LYS+ 32 50.000% * 74.5735% (0.96 8.07 107.86) = 74.574% kept
HN LYS+ 20 - HG3 LYS+ 32 50.000% * 25.4265% (0.95 2.78 8.63) = 25.426% kept
Peak 1701 (7.71, 1.83, 26.66 ppm):
3 chemical-shift based assignments, quality = 0.603, support = 2.45, residual support = 7.0:
HN THR 42 - HG2 LYS+ 32 33.333% * 48.6434% (0.93 1.14 0.41) = 48.643% kept
HN LYS+ 34 - HG2 LYS+ 32 33.333% * 48.3614% (0.27 3.92 14.06) = 48.361% kept
HN VAL 73 - HG2 LYS+ 32 33.333% * 2.9952% (0.63 0.10 0.02) = 2.995% kept
Peak 1702 (8.06, 1.83, 26.66 ppm):
7 chemical-shift based assignments, quality = 0.855, support = 3.12, residual support = 19.6:
HN LEU 35 - HG2 LYS+ 32 14.286% * 44.9785% (0.87 3.84 33.14) = 44.979% kept
HN ASP- 30 - HG2 LYS+ 32 14.286% * 38.7729% (0.87 3.31 11.71) = 38.773% kept
HN PHE 91 - HG2 LYS+ 32 14.286% * 8.8514% (0.92 0.72 1.18) = 8.851% kept
HN VAL 114 - HG2 LYS+ 32 14.286% * 6.2898% (0.74 0.63 0.11) = 6.290% kept
HN LYS+ 92 - HG2 LYS+ 32 14.286% * 0.9243% (0.30 0.23 0.02) = 0.924%
HN ASP- 54 - HG2 LYS+ 32 14.286% * 0.1478% (0.55 0.02 0.02) = 0.148%
HN LEU 71 - HG2 LYS+ 32 14.286% * 0.0353% (0.13 0.02 0.12) = 0.035%
Peak 1703 (8.72, 1.83, 26.66 ppm):
2 chemical-shift based assignments, quality = 0.694, support = 6.62, residual support = 70.9:
HN LYS+ 32 - HG2 LYS+ 32 50.000% * 62.7706% (0.63 8.29 107.86) = 62.771% kept
HN LYS+ 20 - HG2 LYS+ 32 50.000% * 37.2294% (0.81 3.81 8.63) = 37.229% kept
Peak 1705 (8.73, 2.98, 42.52 ppm):
2 chemical-shift based assignments, quality = 0.684, support = 5.88, residual support = 78.2:
HN LYS+ 32 - HE2 LYS+ 32 50.000% * 70.0947% (0.64 7.29 107.86) = 70.095% kept
HN LYS+ 20 - HE2 LYS+ 32 50.000% * 29.9053% (0.78 2.58 8.63) = 29.905% kept
Peak 1706 (3.67, 2.63, 42.52 ppm):
4 chemical-shift based assignments, quality = 0.42, support = 0.02, residual support = 0.0663:
HA2 GLY 59 - HE3 LYS+ 32 25.000% * 50.7327% (0.55 0.02 0.02) = 50.733% kept
HA VAL 43 - HE3 LYS+ 32 25.000% * 35.1598% (0.38 0.02 0.15) = 35.160% kept
HA2 GLY 59 - QE LYS+ 99 25.000% * 8.3326% (0.09 0.02 0.02) = 8.333% kept
HA VAL 43 - QE LYS+ 99 25.000% * 5.7749% (0.06 0.02 0.02) = 5.775% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1707 (1.97, 1.49, 25.04 ppm):
7 chemical-shift based assignments, quality = 0.766, support = 4.48, residual support = 78.3:
O HB2 LYS+ 33 - QG LYS+ 33 14.286% * 91.2729% (0.78 10.0 4.85 85.65) = 91.273% kept
HB3 GLU- 36 - QG LYS+ 33 14.286% * 4.6141% (0.81 1.0 0.98 1.71) = 4.614% kept
HB2 MET 46 - QG LYS+ 33 14.286% * 2.0968% (0.65 1.0 0.55 0.02) = 2.097% kept
HB2 LEU 71 - QG LYS+ 33 14.286% * 0.9938% (0.14 1.0 1.20 1.91) = 0.994%
HG2 PRO 17 - QG LYS+ 33 14.286% * 0.5247% (0.46 1.0 0.20 0.02) = 0.525%
HG3 PRO 23 - QG LYS+ 33 14.286% * 0.4811% (0.81 1.0 0.10 0.02) = 0.481%
HB3 MET 26 - QG LYS+ 33 14.286% * 0.0166% (0.14 1.0 0.02 0.92) = 0.017%
Peak 1708 (1.91, 1.49, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.78, support = 4.59, residual support = 85.3:
O HB3 LYS+ 33 - QG LYS+ 33 11.111% * 99.5412% (0.78 10.0 4.62 85.65) = 99.541% kept
HB2 LYS+ 66 - QG LYS+ 33 11.111% * 0.1022% (0.81 1.0 0.02 0.26) = 0.102%
QB GLU- 94 - QG LYS+ 33 11.111% * 0.0976% (0.77 1.0 0.02 0.02) = 0.098%
HB3 GLN 56 - QG LYS+ 33 11.111% * 0.0788% (0.62 1.0 0.02 0.02) = 0.079%
HG3 GLU- 3 - QG LYS+ 33 11.111% * 0.0543% (0.43 1.0 0.02 0.02) = 0.054%
QB GLU- 101 - QG LYS+ 33 11.111% * 0.0424% (0.33 1.0 0.02 0.02) = 0.042%
HB3 GLU- 19 - QG LYS+ 33 11.111% * 0.0318% (0.25 1.0 0.02 0.02) = 0.032%
QB GLU- 89 - QG LYS+ 33 11.111% * 0.0287% (0.23 1.0 0.02 0.02) = 0.029%
HB VAL 39 - QG LYS+ 33 11.111% * 0.0230% (0.18 1.0 0.02 0.02) = 0.023%
Peak 1709 (2.94, 1.49, 25.04 ppm):
11 chemical-shift based assignments, quality = 0.791, support = 3.29, residual support = 78.7:
O HE2 LYS+ 33 - QG LYS+ 33 9.091% * 91.5964% (0.81 10.0 3.50 85.65) = 91.596% kept
HE3 LYS+ 58 - QG LYS+ 33 9.091% * 5.0018% (0.81 1.0 1.09 1.38) = 5.002% kept
HB2 ASP- 70 - QG LYS+ 33 9.091% * 1.4842% (0.28 1.0 0.95 5.79) = 1.484% kept
HB2 ASP- 30 - QG LYS+ 33 9.091% * 1.3076% (0.28 1.0 0.84 3.64) = 1.308% kept
HG2 MET 26 - QG LYS+ 33 9.091% * 0.3094% (0.56 1.0 0.10 0.92) = 0.309%
HB2 PHE 51 - QG LYS+ 33 9.091% * 0.0823% (0.73 1.0 0.02 0.02) = 0.082%
HB3 TYR 107 - QG LYS+ 33 9.091% * 0.0796% (0.70 1.0 0.02 0.02) = 0.080%
HB2 ASP- 55 - QG LYS+ 33 9.091% * 0.0520% (0.46 1.0 0.02 0.02) = 0.052%
HB3 PHE 16 - QG LYS+ 33 9.091% * 0.0412% (0.36 1.0 0.02 0.16) = 0.041%
HB2 ASP- 63 - QG LYS+ 33 9.091% * 0.0313% (0.28 1.0 0.02 0.02) = 0.031%
HD3 ARG+ 74 - QG LYS+ 33 9.091% * 0.0142% (0.13 1.0 0.02 0.02) = 0.014%
Peak 1710 (2.90, 1.49, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.733, support = 4.37, residual support = 82.0:
O HE3 LYS+ 33 - QG LYS+ 33 11.111% * 95.5289% (0.75 10.0 4.54 85.65) = 95.529% kept
HB2 ASP- 70 - QG LYS+ 33 11.111% * 1.6731% (0.28 1.0 0.95 5.79) = 1.673% kept
HB2 ASP- 30 - QG LYS+ 33 11.111% * 1.4740% (0.28 1.0 0.84 3.64) = 1.474% kept
HB2 ASP- 54 - QG LYS+ 33 11.111% * 1.1169% (0.73 1.0 0.24 0.02) = 1.117% kept
HB3 TYR 100 - QG LYS+ 33 11.111% * 0.0628% (0.49 1.0 0.02 0.02) = 0.063%
HD3 ARG+ 74 - QG LYS+ 33 11.111% * 0.0628% (0.49 1.0 0.02 0.02) = 0.063%
HB2 ASP- 63 - QG LYS+ 33 11.111% * 0.0353% (0.28 1.0 0.02 0.02) = 0.035%
HB3 PHE 16 - QG LYS+ 33 11.111% * 0.0258% (0.20 1.0 0.02 0.16) = 0.026%
HB2 ASP- 83 - QG LYS+ 33 11.111% * 0.0205% (0.16 1.0 0.02 0.02) = 0.020%
Peak 1711 (2.90, 1.97, 31.84 ppm):
9 chemical-shift based assignments, quality = 0.794, support = 3.57, residual support = 71.3:
HE3 LYS+ 33 - HB2 LYS+ 33 11.111% * 82.5929% (0.87 4.18 85.65) = 82.593% kept
HB2 ASP- 70 - HB2 LYS+ 33 11.111% * 6.3719% (0.32 0.87 5.79) = 6.372% kept
HB2 ASP- 30 - HB2 LYS+ 33 11.111% * 5.5643% (0.32 0.76 3.64) = 5.564% kept
HB2 ASP- 54 - HB2 LYS+ 33 11.111% * 4.6151% (0.84 0.24 0.02) = 4.615% kept
HB3 TYR 100 - HB2 LYS+ 33 11.111% * 0.2594% (0.57 0.02 0.02) = 0.259%
HD3 ARG+ 74 - HB2 LYS+ 33 11.111% * 0.2594% (0.57 0.02 0.02) = 0.259%
HB2 ASP- 63 - HB2 LYS+ 33 11.111% * 0.1459% (0.32 0.02 0.02) = 0.146%
HB3 PHE 16 - HB2 LYS+ 33 11.111% * 0.1066% (0.23 0.02 0.16) = 0.107%
HB2 ASP- 83 - HB2 LYS+ 33 11.111% * 0.0846% (0.19 0.02 0.02) = 0.085%
Peak 1712 (2.95, 1.97, 31.84 ppm):
8 chemical-shift based assignments, quality = 0.609, support = 2.07, residual support = 46.8:
HE2 LYS+ 33 - HB2 LYS+ 33 12.500% * 48.2391% (0.61 1.00 3.05 85.65) = 48.239% kept
T HG2 MET 26 - HB2 LYS+ 33 12.500% * 23.8061% (0.93 10.00 0.10 0.92) = 23.806% kept
HE2 LYS+ 32 - HB2 LYS+ 33 12.500% * 13.7338% (0.15 1.00 3.64 37.42) = 13.734% kept
HE3 LYS+ 58 - HB2 LYS+ 33 12.500% * 10.7571% (0.61 1.00 0.68 1.38) = 10.757% kept
HB3 PHE 91 - HB2 LYS+ 33 12.500% * 2.1120% (0.39 1.00 0.21 0.23) = 2.112% kept
HB2 ASP- 55 - HB2 LYS+ 33 12.500% * 0.4884% (0.94 1.00 0.02 0.02) = 0.488%
HB3 TYR 107 - HB2 LYS+ 33 12.500% * 0.4390% (0.84 1.00 0.02 0.02) = 0.439%
HB2 PHE 51 - HB2 LYS+ 33 12.500% * 0.4246% (0.82 1.00 0.02 0.02) = 0.425%
Peak 1713 (2.91, 1.90, 31.84 ppm):
9 chemical-shift based assignments, quality = 0.683, support = 3.25, residual support = 68.2:
HE3 LYS+ 33 - HB3 LYS+ 33 11.111% * 67.1181% (0.79 3.85 85.65) = 67.118% kept
HB2 ASP- 30 - HB3 LYS+ 33 11.111% * 16.2651% (0.84 0.87 3.64) = 16.265% kept
HE2 LYS+ 33 - HB3 LYS+ 33 11.111% * 11.8198% (0.13 4.18 85.65) = 11.820% kept
HE3 LYS+ 58 - HB3 LYS+ 33 11.111% * 2.9339% (0.13 1.04 1.38) = 2.934% kept
HD3 ARG+ 74 - HB3 LYS+ 33 11.111% * 0.4176% (0.94 0.02 0.02) = 0.418%
HB2 ASP- 63 - HB3 LYS+ 33 11.111% * 0.3745% (0.84 0.02 0.02) = 0.374%
HB2 ASP- 70 - HB3 LYS+ 33 11.111% * 0.3745% (0.84 0.02 5.79) = 0.374%
HB2 ASP- 54 - HB3 LYS+ 33 11.111% * 0.3622% (0.82 0.02 0.02) = 0.362%
HB3 PHE 16 - HB3 LYS+ 33 11.111% * 0.3344% (0.75 0.02 0.16) = 0.334%
Peak 1714 (2.99, 1.90, 31.84 ppm):
6 chemical-shift based assignments, quality = 0.708, support = 2.76, residual support = 34.2:
HE2 LYS+ 32 - HB3 LYS+ 33 16.667% * 91.2821% (0.75 3.00 37.42) = 91.282% kept
HB3 PHE 91 - HB3 LYS+ 33 16.667% * 3.5811% (0.42 0.21 0.23) = 3.581% kept
HE2 LYS+ 58 - HB3 LYS+ 33 16.667% * 3.0839% (0.16 0.46 1.38) = 3.084% kept
HB2 ASP- 52 - HB3 LYS+ 33 16.667% * 0.7543% (0.93 0.02 0.02) = 0.754%
HD3 ARG+ 47 - HB3 LYS+ 33 16.667% * 0.7460% (0.92 0.02 0.02) = 0.746%
HB2 TYR 100 - HB3 LYS+ 33 16.667% * 0.5526% (0.68 0.02 0.02) = 0.553%
Peak 1715 (3.89, 1.90, 31.84 ppm):
12 chemical-shift based assignments, quality = 0.924, support = 4.83, residual support = 84.1:
O HA LYS+ 33 - HB3 LYS+ 33 8.333% * 98.2258% (0.94 10.0 4.91 85.65) = 98.226% kept
HA LEU 68 - HB3 LYS+ 33 8.333% * 0.8802% (0.61 1.0 0.28 0.02) = 0.880%
HA VAL 38 - HB3 LYS+ 33 8.333% * 0.5796% (0.93 1.0 0.12 0.02) = 0.580%
HB3 SER 45 - HB3 LYS+ 33 8.333% * 0.0635% (0.61 1.0 0.02 0.59) = 0.064%
HB3 SER 67 - HB3 LYS+ 33 8.333% * 0.0517% (0.49 1.0 0.02 0.13) = 0.052%
HB3 SER 27 - HB3 LYS+ 33 8.333% * 0.0517% (0.49 1.0 0.02 0.02) = 0.052%
HA1 GLY 108 - HB3 LYS+ 33 8.333% * 0.0440% (0.42 1.0 0.02 0.02) = 0.044%
HA VAL 39 - HB3 LYS+ 33 8.333% * 0.0273% (0.26 1.0 0.02 0.02) = 0.027%
QB SER 95 - HB3 LYS+ 33 8.333% * 0.0219% (0.21 1.0 0.02 0.02) = 0.022%
HB THR 41 - HB3 LYS+ 33 8.333% * 0.0219% (0.21 1.0 0.02 0.02) = 0.022%
HA2 GLY 76 - HB3 LYS+ 33 8.333% * 0.0172% (0.16 1.0 0.02 0.02) = 0.017%
HD3 PRO 23 - HB3 LYS+ 33 8.333% * 0.0152% (0.15 1.0 0.02 0.02) = 0.015%
Peak 1716 (3.89, 1.97, 31.84 ppm):
12 chemical-shift based assignments, quality = 0.922, support = 4.87, residual support = 83.8:
O HA LYS+ 33 - HB2 LYS+ 33 8.333% * 97.7957% (0.94 10.0 1.00 4.97 85.65) = 97.796% kept
HB THR 41 - HB2 LYS+ 33 8.333% * 1.1369% (0.21 1.0 1.00 1.04 0.02) = 1.137% kept
HA VAL 38 - HB2 LYS+ 33 8.333% * 0.5771% (0.93 1.0 1.00 0.12 0.02) = 0.577%
T HD3 PRO 23 - HB2 LYS+ 33 8.333% * 0.1509% (0.15 1.0 10.00 0.02 0.02) = 0.151%
HB3 SER 45 - HB2 LYS+ 33 8.333% * 0.0633% (0.61 1.0 1.00 0.02 0.59) = 0.063%
HA LEU 68 - HB2 LYS+ 33 8.333% * 0.0633% (0.61 1.0 1.00 0.02 0.02) = 0.063%
HB3 SER 27 - HB2 LYS+ 33 8.333% * 0.0515% (0.49 1.0 1.00 0.02 0.02) = 0.051%
HB3 SER 67 - HB2 LYS+ 33 8.333% * 0.0515% (0.49 1.0 1.00 0.02 0.13) = 0.051%
HA1 GLY 108 - HB2 LYS+ 33 8.333% * 0.0438% (0.42 1.0 1.00 0.02 0.02) = 0.044%
HA VAL 39 - HB2 LYS+ 33 8.333% * 0.0272% (0.26 1.0 1.00 0.02 0.02) = 0.027%
QB SER 95 - HB2 LYS+ 33 8.333% * 0.0218% (0.21 1.0 1.00 0.02 0.02) = 0.022%
HA2 GLY 76 - HB2 LYS+ 33 8.333% * 0.0171% (0.16 1.0 1.00 0.02 0.02) = 0.017%
Peak 1717 (3.90, 1.49, 25.04 ppm):
10 chemical-shift based assignments, quality = 0.673, support = 5.24, residual support = 83.2:
O HA LYS+ 33 - QG LYS+ 33 10.000% * 97.1114% (0.68 10.0 5.38 85.65) = 97.111% kept
HA VAL 38 - QG LYS+ 33 10.000% * 1.5279% (0.73 1.0 0.29 0.02) = 1.528% kept
HB3 SER 45 - QG LYS+ 33 10.000% * 1.0574% (0.25 1.0 0.59 0.59) = 1.057% kept
HB3 SER 27 - QG LYS+ 33 10.000% * 0.1009% (0.70 1.0 0.02 0.02) = 0.101%
HA2 GLY 76 - QG LYS+ 33 10.000% * 0.0521% (0.36 1.0 0.02 0.02) = 0.052%
HD3 PRO 23 - QG LYS+ 33 10.000% * 0.0478% (0.33 1.0 0.02 0.02) = 0.048%
HA LEU 68 - QG LYS+ 33 10.000% * 0.0359% (0.25 1.0 0.02 0.02) = 0.036%
HB3 SER 67 - QG LYS+ 33 10.000% * 0.0259% (0.18 1.0 0.02 0.13) = 0.026%
HA1 GLY 108 - QG LYS+ 33 10.000% * 0.0204% (0.14 1.0 0.02 0.02) = 0.020%
QA GLY 86 - QG LYS+ 33 10.000% * 0.0204% (0.14 1.0 0.02 0.02) = 0.020%
Peak 1718 (4.38, 1.49, 25.04 ppm):
8 chemical-shift based assignments, quality = 0.72, support = 1.08, residual support = 2.41:
HA LYS+ 58 - QG LYS+ 33 12.500% * 26.0742% (0.80 1.23 1.38) = 26.074% kept
HA ASP- 30 - QG LYS+ 33 12.500% * 23.3199% (0.70 1.25 3.64) = 23.320% kept
HA ARG+ 110 - QG LYS+ 33 12.500% * 19.8785% (0.81 0.92 0.74) = 19.878% kept
HA ASP- 70 - QG LYS+ 33 12.500% * 18.1972% (0.65 1.05 5.79) = 18.197% kept
HA VAL 4 - QG LYS+ 33 12.500% * 11.6363% (0.59 0.74 0.02) = 11.636% kept
HA1 GLY 59 - QG LYS+ 33 12.500% * 0.6411% (0.20 0.12 0.02) = 0.641%
HB2 SER 67 - QG LYS+ 33 12.500% * 0.1330% (0.25 0.02 0.13) = 0.133%
HA GLN 56 - QG LYS+ 33 12.500% * 0.1198% (0.23 0.02 0.02) = 0.120%
Peak 1719 (4.38, 1.90, 31.84 ppm):
8 chemical-shift based assignments, quality = 0.744, support = 1.42, residual support = 2.72:
HA ASP- 70 - HB3 LYS+ 33 12.500% * 26.4676% (0.57 1.00 2.21 5.79) = 26.468% kept
HA LYS+ 58 - HB3 LYS+ 33 12.500% * 26.3140% (0.93 1.00 1.34 1.38) = 26.314% kept
HA ARG+ 110 - HB3 LYS+ 33 12.500% * 19.4226% (0.87 1.00 1.06 0.74) = 19.423% kept
HA ASP- 30 - HB3 LYS+ 33 12.500% * 18.5404% (0.65 1.00 1.37 3.64) = 18.540% kept
HA VAL 4 - HB3 LYS+ 33 12.500% * 5.5969% (0.84 1.00 0.32 0.02) = 5.597% kept
HB2 SER 67 - HB3 LYS+ 33 12.500% * 2.6075% (0.46 1.00 0.27 0.13) = 2.608% kept
T HA GLN 56 - HB3 LYS+ 33 12.500% * 0.6097% (0.15 10.00 0.02 0.02) = 0.610%
HA ALA 65 - HB3 LYS+ 33 12.500% * 0.4412% (0.23 1.00 0.09 0.02) = 0.441%
Peak 1720 (4.38, 1.97, 31.84 ppm):
9 chemical-shift based assignments, quality = 0.83, support = 1.31, residual support = 2.51:
HA LYS+ 58 - HB2 LYS+ 33 11.111% * 32.8508% (0.82 1.94 1.38) = 32.851% kept
HA ASP- 30 - HB2 LYS+ 33 11.111% * 23.0753% (0.92 1.21 3.64) = 23.075% kept
HA ASP- 70 - HB2 LYS+ 33 11.111% * 18.4699% (0.89 1.00 5.79) = 18.470% kept
HA ARG+ 110 - HB2 LYS+ 33 11.111% * 17.5331% (0.91 0.93 0.74) = 17.533% kept
HB THR 42 - HB2 LYS+ 33 11.111% * 3.5023% (0.16 1.02 0.41) = 3.502% kept
HA VAL 4 - HB2 LYS+ 33 11.111% * 2.6380% (0.49 0.26 0.02) = 2.638% kept
HA1 GLY 59 - HB2 LYS+ 33 11.111% * 1.6871% (0.39 0.21 0.02) = 1.687% kept
HA GLN 56 - HB2 LYS+ 33 11.111% * 0.1751% (0.42 0.02 0.02) = 0.175%
HB2 SER 67 - HB2 LYS+ 33 11.111% * 0.0684% (0.16 0.02 0.13) = 0.068%
Peak 1721 (4.22, 3.89, 58.69 ppm):
24 chemical-shift based assignments, quality = 0.344, support = 0.658, residual support = 0.459:
HB THR 85 - HA LEU 68 4.167% * 45.1653% (0.41 0.79 0.42) = 45.165% kept
HA MET 26 - HA LYS+ 33 4.167% * 20.9199% (0.16 0.91 0.92) = 20.920% kept
HA THR 85 - HA LEU 68 4.167% * 10.3607% (0.07 1.02 0.42) = 10.361% kept
HB THR 85 - HA LYS+ 33 4.167% * 2.2697% (0.82 0.02 0.02) = 2.270% kept
HB THR 2 - HA LYS+ 33 4.167% * 2.1376% (0.77 0.02 0.02) = 2.138% kept
HA LYS+ 99 - HA LYS+ 33 4.167% * 2.1376% (0.77 0.02 1.26) = 2.138% kept
HA LYS+ 92 - HA LYS+ 33 4.167% * 2.1376% (0.77 0.02 0.02) = 2.138% kept
HA ALA 116 - HA LYS+ 33 4.167% * 2.0767% (0.75 0.02 0.02) = 2.077% kept
HA GLU- 3 - HA LYS+ 33 4.167% * 1.8542% (0.67 0.02 0.02) = 1.854% kept
HA GLU- 101 - HA LYS+ 33 4.167% * 1.1271% (0.41 0.02 0.02) = 1.127% kept
HB THR 2 - HA LEU 68 4.167% * 1.0725% (0.39 0.02 0.02) = 1.073% kept
HA LYS+ 92 - HA LEU 68 4.167% * 1.0725% (0.39 0.02 0.02) = 1.073% kept
HA LYS+ 99 - HA LEU 68 4.167% * 1.0725% (0.39 0.02 0.02) = 1.073% kept
HA ALA 116 - HA LEU 68 4.167% * 1.0420% (0.37 0.02 0.02) = 1.042% kept
HA THR 2 - HA LYS+ 33 4.167% * 0.9520% (0.34 0.02 0.02) = 0.952%
HA GLU- 3 - HA LEU 68 4.167% * 0.9303% (0.33 0.02 0.02) = 0.930%
HA1 GLY 76 - HA LYS+ 33 4.167% * 0.8691% (0.31 0.02 0.02) = 0.869%
HA GLU- 101 - HA LEU 68 4.167% * 0.5655% (0.20 0.02 0.02) = 0.566%
HA THR 2 - HA LEU 68 4.167% * 0.4776% (0.17 0.02 0.02) = 0.478%
HA GLU- 94 - HA LYS+ 33 4.167% * 0.4583% (0.16 0.02 0.02) = 0.458%
HA1 GLY 76 - HA LEU 68 4.167% * 0.4361% (0.16 0.02 0.02) = 0.436%
HA THR 85 - HA LYS+ 33 4.167% * 0.4055% (0.15 0.02 0.02) = 0.406%
HA GLU- 94 - HA LEU 68 4.167% * 0.2299% (0.08 0.02 0.02) = 0.230%
HA MET 26 - HA LEU 68 4.167% * 0.2299% (0.08 0.02 9.90) = 0.230%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1722 (7.67, 3.89, 58.69 ppm):
6 chemical-shift based assignments, quality = 0.79, support = 5.36, residual support = 77.3:
O HN LYS+ 33 - HA LYS+ 33 16.667% * 90.1702% (0.83 10.0 5.71 85.65) = 90.170% kept
HN GLY 72 - HA LEU 68 16.667% * 5.2672% (0.30 1.0 3.20 0.48) = 5.267% kept
HN GLY 72 - HA LYS+ 33 16.667% * 3.3110% (0.60 1.0 1.01 0.58) = 3.311% kept
HN LYS+ 33 - HA LEU 68 16.667% * 1.2139% (0.42 1.0 0.54 0.02) = 1.214% kept
HN VAL 73 - HA LYS+ 33 16.667% * 0.0251% (0.23 1.0 0.02 0.13) = 0.025%
HN VAL 73 - HA LEU 68 16.667% * 0.0126% (0.12 1.0 0.02 2.10) = 0.013%
Peak 1723 (7.77, 3.89, 58.69 ppm):
6 chemical-shift based assignments, quality = 0.58, support = 1.58, residual support = 1.18:
HN GLU- 36 - HA LYS+ 33 16.667% * 58.3393% (0.72 1.94 1.71) = 58.339% kept
HN SER 45 - HA LYS+ 33 16.667% * 23.2757% (0.44 1.28 0.59) = 23.276% kept
HN GLU- 36 - HA LEU 68 16.667% * 13.6561% (0.36 0.90 0.36) = 13.656% kept
HN LEU 37 - HA LYS+ 33 16.667% * 4.2095% (0.16 0.61 0.02) = 4.210% kept
HN LEU 37 - HA LEU 68 16.667% * 0.3362% (0.08 0.10 0.55) = 0.336%
HN SER 45 - HA LEU 68 16.667% * 0.1831% (0.22 0.02 0.02) = 0.183%
Peak 1724 (7.67, 1.90, 31.84 ppm):
2 chemical-shift based assignments, quality = 0.845, support = 5.72, residual support = 80.5:
O HN LYS+ 33 - HB3 LYS+ 33 50.000% * 93.9800% (0.84 10.0 6.00 85.65) = 93.980% kept
HN GLY 72 - HB3 LYS+ 33 50.000% * 6.0200% (0.87 1.0 1.24 0.58) = 6.020% kept
Peak 1725 (7.68, 1.97, 31.84 ppm):
3 chemical-shift based assignments, quality = 0.872, support = 5.87, residual support = 82.6:
O HN LYS+ 33 - HB2 LYS+ 33 33.333% * 96.4197% (0.89 10.0 6.04 85.65) = 96.420% kept
HN GLY 72 - HB2 LYS+ 33 33.333% * 3.1228% (0.46 1.0 1.26 0.58) = 3.123% kept
HN VAL 73 - HB2 LYS+ 33 33.333% * 0.4575% (0.46 1.0 0.18 0.13) = 0.458%
Peak 1726 (7.67, 1.49, 25.04 ppm):
3 chemical-shift based assignments, quality = 0.78, support = 5.82, residual support = 76.1:
HN LYS+ 33 - QG LYS+ 33 33.333% * 88.7267% (0.81 6.45 85.65) = 88.727% kept
HN GLY 72 - QG LYS+ 33 33.333% * 9.8170% (0.59 0.98 0.58) = 9.817% kept
HN VAL 73 - QG LYS+ 33 33.333% * 1.4563% (0.23 0.38 0.13) = 1.456% kept
Peak 1727 (7.77, 1.49, 25.04 ppm):
3 chemical-shift based assignments, quality = 0.737, support = 1.16, residual support = 1.34:
HN GLU- 36 - QG LYS+ 33 33.333% * 68.3990% (0.81 1.38 1.71) = 68.399% kept
HN SER 45 - QG LYS+ 33 33.333% * 28.3748% (0.62 0.74 0.59) = 28.375% kept
HN LEU 37 - QG LYS+ 33 33.333% * 3.2262% (0.30 0.17 0.02) = 3.226% kept
Peak 1730 (7.72, 1.62, 28.93 ppm):
6 chemical-shift based assignments, quality = 0.665, support = 6.75, residual support = 107.0:
HN LYS+ 34 - HD3 LYS+ 34 16.667% * 50.3667% (0.64 9.05 195.75) = 50.367% kept
HN LYS+ 34 - HD3 LYS+ 33 16.667% * 34.2484% (0.66 5.94 23.64) = 34.248% kept
HN THR 42 - HD3 LYS+ 34 16.667% * 8.1302% (0.77 1.22 3.14) = 8.130% kept
HN THR 42 - HD3 LYS+ 33 16.667% * 6.5234% (0.79 0.95 0.41) = 6.523% kept
HN VAL 73 - HD3 LYS+ 34 16.667% * 0.4053% (0.20 0.24 0.17) = 0.405%
HN VAL 73 - HD3 LYS+ 33 16.667% * 0.3260% (0.20 0.18 0.13) = 0.326%
Peak 1731 (6.50, 1.62, 28.93 ppm):
2 chemical-shift based assignments, quality = 0.892, support = 4.04, residual support = 25.7:
T QE TYR 22 - HD3 LYS+ 33 50.000% * 50.8888% (0.91 10.00 2.23 1.61) = 50.889% kept
T QE TYR 22 - HD3 LYS+ 34 50.000% * 49.1112% (0.88 10.00 5.91 50.60) = 49.111% kept
Peak 1732 (3.89, 1.62, 28.93 ppm):
20 chemical-shift based assignments, quality = 0.824, support = 3.8, residual support = 51.5:
HA LYS+ 33 - HD3 LYS+ 33 5.000% * 49.9946% (0.90 4.82 85.65) = 49.995% kept
HA LYS+ 33 - HD3 LYS+ 34 5.000% * 35.7948% (0.87 3.58 23.64) = 35.795% kept
HB THR 41 - HD3 LYS+ 34 5.000% * 4.8779% (0.27 1.55 4.20) = 4.878% kept
HA VAL 38 - HD3 LYS+ 34 5.000% * 3.6351% (0.84 0.38 0.12) = 3.635% kept
HB THR 41 - HD3 LYS+ 33 5.000% * 1.8289% (0.28 0.56 0.02) = 1.829% kept
HA1 GLY 108 - HD3 LYS+ 34 5.000% * 1.1986% (0.50 0.21 0.02) = 1.199% kept
HA VAL 38 - HD3 LYS+ 33 5.000% * 1.1911% (0.87 0.12 0.02) = 1.191% kept
HA LEU 68 - HD3 LYS+ 33 5.000% * 0.1616% (0.70 0.02 0.02) = 0.162%
HB3 SER 45 - HD3 LYS+ 33 5.000% * 0.1616% (0.70 0.02 0.59) = 0.162%
HB3 SER 45 - HD3 LYS+ 34 5.000% * 0.1560% (0.68 0.02 0.12) = 0.156%
HA LEU 68 - HD3 LYS+ 34 5.000% * 0.1560% (0.68 0.02 0.02) = 0.156%
HB3 SER 67 - HD3 LYS+ 33 5.000% * 0.1368% (0.59 0.02 0.13) = 0.137%
HB3 SER 67 - HD3 LYS+ 34 5.000% * 0.1320% (0.57 0.02 0.02) = 0.132%
HA1 GLY 108 - HD3 LYS+ 33 5.000% * 0.1197% (0.52 0.02 0.02) = 0.120%
HB3 SER 27 - HD3 LYS+ 33 5.000% * 0.0869% (0.38 0.02 0.02) = 0.087%
HB3 SER 27 - HD3 LYS+ 34 5.000% * 0.0839% (0.36 0.02 0.02) = 0.084%
HA VAL 39 - HD3 LYS+ 33 5.000% * 0.0794% (0.34 0.02 0.02) = 0.079%
HA VAL 39 - HD3 LYS+ 34 5.000% * 0.0766% (0.33 0.02 0.12) = 0.077%
QB SER 95 - HD3 LYS+ 33 5.000% * 0.0653% (0.28 0.02 0.02) = 0.065%
QB SER 95 - HD3 LYS+ 34 5.000% * 0.0630% (0.27 0.02 0.02) = 0.063%
Peak 1733 (4.12, 1.62, 28.93 ppm):
12 chemical-shift based assignments, quality = 0.883, support = 6.54, residual support = 106.4:
T HA LYS+ 34 - HD3 LYS+ 33 8.333% * 50.0541% (0.91 10.00 5.43 23.64) = 50.054% kept
T HA LYS+ 34 - HD3 LYS+ 34 8.333% * 48.3056% (0.88 10.00 7.92 195.75) = 48.306% kept
HA LYS+ 119 - HD3 LYS+ 33 8.333% * 0.7544% (0.82 1.00 0.34 0.02) = 0.754%
HA LYS+ 119 - HD3 LYS+ 34 8.333% * 0.7536% (0.79 1.00 0.35 0.02) = 0.754%
HA1 GLY 72 - HD3 LYS+ 33 8.333% * 0.0206% (0.38 1.00 0.02 0.58) = 0.021%
HA1 GLY 72 - HD3 LYS+ 34 8.333% * 0.0199% (0.36 1.00 0.02 0.02) = 0.020%
HA LYS+ 120 - HD3 LYS+ 33 8.333% * 0.0171% (0.31 1.00 0.02 0.02) = 0.017%
HA THR 106 - HD3 LYS+ 33 8.333% * 0.0171% (0.31 1.00 0.02 0.02) = 0.017%
HA LYS+ 120 - HD3 LYS+ 34 8.333% * 0.0165% (0.30 1.00 0.02 0.02) = 0.017%
HA THR 106 - HD3 LYS+ 34 8.333% * 0.0165% (0.30 1.00 0.02 0.02) = 0.017%
HA ARG+ 115 - HD3 LYS+ 33 8.333% * 0.0125% (0.23 1.00 0.02 0.02) = 0.013%
HA ARG+ 115 - HD3 LYS+ 34 8.333% * 0.0121% (0.22 1.00 0.02 0.02) = 0.012%
Peak 1734 (4.12, 1.49, 25.04 ppm):
6 chemical-shift based assignments, quality = 0.791, support = 5.93, residual support = 22.6:
HA LYS+ 34 - QG LYS+ 33 16.667% * 95.3814% (0.81 6.20 23.64) = 95.381% kept
HA1 GLY 72 - QG LYS+ 33 16.667% * 2.8493% (0.33 0.45 0.58) = 2.849% kept
HA LYS+ 119 - QG LYS+ 33 16.667% * 1.1707% (0.73 0.08 0.02) = 1.171% kept
HA LYS+ 120 - QG LYS+ 33 16.667% * 0.4167% (0.28 0.08 0.02) = 0.417%
HA THR 106 - QG LYS+ 33 16.667% * 0.1051% (0.28 0.02 0.02) = 0.105%
HA ARG+ 115 - QG LYS+ 33 16.667% * 0.0769% (0.20 0.02 0.02) = 0.077%
Peak 1736 (3.89, 1.72, 28.93 ppm):
20 chemical-shift based assignments, quality = 0.635, support = 3.29, residual support = 47.0:
HA LYS+ 33 - HD2 LYS+ 33 5.000% * 51.8802% (0.90 1.00 5.01 85.65) = 51.880% kept
T HB THR 41 - HD2 LYS+ 34 5.000% * 12.9045% (0.06 10.00 2.30 4.20) = 12.905% kept
T HA VAL 38 - HD2 LYS+ 33 5.000% * 11.8984% (0.87 10.00 0.12 0.02) = 11.898% kept
T HB THR 41 - HD2 LYS+ 33 5.000% * 11.5709% (0.28 10.00 0.35 0.02) = 11.571% kept
HA LYS+ 33 - HD2 LYS+ 34 5.000% * 8.2999% (0.18 1.00 4.05 23.64) = 8.300% kept
T HB3 SER 45 - HD2 LYS+ 33 5.000% * 1.6146% (0.70 10.00 0.02 0.59) = 1.615% kept
HA1 GLY 108 - HD2 LYS+ 33 5.000% * 0.4586% (0.52 1.00 0.08 0.02) = 0.459%
T HA VAL 38 - HD2 LYS+ 34 5.000% * 0.3955% (0.17 10.00 0.02 0.12) = 0.396%
T HB3 SER 45 - HD2 LYS+ 34 5.000% * 0.3195% (0.14 10.00 0.02 0.12) = 0.320%
HA LEU 68 - HD2 LYS+ 33 5.000% * 0.1615% (0.70 1.00 0.02 0.02) = 0.161%
HB3 SER 67 - HD2 LYS+ 33 5.000% * 0.1367% (0.59 1.00 0.02 0.13) = 0.137%
HB3 SER 27 - HD2 LYS+ 33 5.000% * 0.0869% (0.38 1.00 0.02 0.02) = 0.087%
HA VAL 39 - HD2 LYS+ 33 5.000% * 0.0793% (0.34 1.00 0.02 0.02) = 0.079%
QB SER 95 - HD2 LYS+ 33 5.000% * 0.0652% (0.28 1.00 0.02 0.02) = 0.065%
HA LEU 68 - HD2 LYS+ 34 5.000% * 0.0320% (0.14 1.00 0.02 0.02) = 0.032%
HB3 SER 67 - HD2 LYS+ 34 5.000% * 0.0270% (0.12 1.00 0.02 0.02) = 0.027%
HA1 GLY 108 - HD2 LYS+ 34 5.000% * 0.0237% (0.10 1.00 0.02 0.02) = 0.024%
HB3 SER 27 - HD2 LYS+ 34 5.000% * 0.0172% (0.07 1.00 0.02 0.02) = 0.017%
HA VAL 39 - HD2 LYS+ 34 5.000% * 0.0157% (0.07 1.00 0.02 0.12) = 0.016%
QB SER 95 - HD2 LYS+ 34 5.000% * 0.0129% (0.06 1.00 0.02 0.02) = 0.013%
Peak 1737 (7.67, 1.72, 28.93 ppm):
6 chemical-shift based assignments, quality = 0.792, support = 5.04, residual support = 65.3:
HN LYS+ 33 - HD2 LYS+ 33 16.667% * 73.7074% (0.91 6.05 85.65) = 73.707% kept
HN GLY 72 - HD2 LYS+ 33 16.667% * 14.6907% (0.66 1.66 0.58) = 14.691% kept
HN LYS+ 33 - HD2 LYS+ 34 16.667% * 8.7947% (0.18 3.65 23.64) = 8.795% kept
HN GLY 72 - HD2 LYS+ 34 16.667% * 1.5630% (0.13 0.89 0.02) = 1.563% kept
HN VAL 73 - HD2 LYS+ 33 16.667% * 1.2307% (0.25 0.36 0.13) = 1.231% kept
HN VAL 73 - HD2 LYS+ 34 16.667% * 0.0134% (0.05 0.02 0.17) = 0.013%
Peak 1738 (7.77, 4.12, 58.69 ppm):
3 chemical-shift based assignments, quality = 0.733, support = 3.32, residual support = 6.66:
HN GLU- 36 - HA LYS+ 34 33.333% * 84.1197% (0.79 3.78 7.90) = 84.120% kept
HN SER 45 - HA LYS+ 34 33.333% * 11.8845% (0.48 0.88 0.12) = 11.884% kept
HN LEU 37 - HA LYS+ 34 33.333% * 3.9958% (0.18 0.79 0.02) = 3.996% kept
Peak 1739 (7.72, 4.12, 58.69 ppm):
3 chemical-shift based assignments, quality = 0.616, support = 9.37, residual support = 174.0:
O HN LYS+ 34 - HA LYS+ 34 33.333% * 88.7314% (0.59 10.0 10.36 195.75) = 88.731% kept
HN THR 42 - HA LYS+ 34 33.333% * 10.7142% (0.85 1.0 1.69 3.14) = 10.714% kept
HN VAL 73 - HA LYS+ 34 33.333% * 0.5544% (0.25 1.0 0.29 0.17) = 0.554%
Peak 1740 (8.06, 4.12, 58.69 ppm):
7 chemical-shift based assignments, quality = 0.882, support = 8.12, residual support = 66.0:
O HN LEU 35 - HA LYS+ 34 14.286% * 89.3225% (0.91 10.0 8.91 73.65) = 89.322% kept
HN ASP- 30 - HA LYS+ 34 14.286% * 6.8436% (0.66 1.0 2.09 3.14) = 6.844% kept
HN PHE 91 - HA LYS+ 34 14.286% * 2.8064% (0.92 1.0 0.62 0.02) = 2.806% kept
HN VAL 114 - HA LYS+ 34 14.286% * 0.7853% (0.85 1.0 0.19 0.02) = 0.785%
HN LYS+ 92 - HA LYS+ 34 14.286% * 0.1907% (0.45 1.0 0.09 0.02) = 0.191%
HN ASP- 54 - HA LYS+ 34 14.286% * 0.0338% (0.34 1.0 0.02 0.02) = 0.034%
HN ASP- 44 - HA LYS+ 34 14.286% * 0.0178% (0.18 1.0 0.02 0.02) = 0.018%
Peak 1741 (2.12, 4.12, 58.69 ppm):
3 chemical-shift based assignments, quality = 0.913, support = 7.72, residual support = 195.7:
O T HB2 LYS+ 34 - HA LYS+ 34 33.333% * 99.9523% (0.91 10.0 10.00 7.72 195.75) = 99.952% kept
HB2 LEU 28 - HA LYS+ 34 33.333% * 0.0279% (0.25 1.0 1.00 0.02 0.02) = 0.028%
HG3 GLN 56 - HA LYS+ 34 33.333% * 0.0198% (0.18 1.0 1.00 0.02 0.02) = 0.020%
Peak 1742 (2.01, 4.12, 58.69 ppm):
14 chemical-shift based assignments, quality = 0.904, support = 7.38, residual support = 193.8:
O T HB3 LYS+ 34 - HA LYS+ 34 7.143% * 98.9827% (0.91 10.0 10.00 7.46 195.75) = 98.983% kept
T QG MET 96 - HA LYS+ 34 7.143% * 0.2474% (0.23 1.0 10.00 0.02 0.02) = 0.247%
HG3 MET 46 - HA LYS+ 34 7.143% * 0.0990% (0.91 1.0 1.00 0.02 0.02) = 0.099%
HB ILE 9 - HA LYS+ 34 7.143% * 0.0938% (0.87 1.0 1.00 0.02 0.02) = 0.094%
HG3 GLU- 60 - HA LYS+ 34 7.143% * 0.0916% (0.85 1.0 1.00 0.02 0.02) = 0.092%
QG MET 102 - HA LYS+ 34 7.143% * 0.0861% (0.79 1.0 1.00 0.02 0.02) = 0.086%
HB2 GLU- 19 - HA LYS+ 34 7.143% * 0.0720% (0.66 1.0 1.00 0.02 0.02) = 0.072%
HB3 MET 26 - HA LYS+ 34 7.143% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.060%
QB LYS+ 99 - HA LYS+ 34 7.143% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.060%
HB ILE 79 - HA LYS+ 34 7.143% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.060%
HB VAL 114 - HA LYS+ 34 7.143% * 0.0522% (0.48 1.0 1.00 0.02 0.02) = 0.052%
QB MET 18 - HA LYS+ 34 7.143% * 0.0445% (0.41 1.0 1.00 0.02 0.02) = 0.044%
HB VAL 97 - HA LYS+ 34 7.143% * 0.0306% (0.28 1.0 1.00 0.02 0.02) = 0.031%
HG2 PRO 17 - HA LYS+ 34 7.143% * 0.0196% (0.18 1.0 1.00 0.02 0.86) = 0.020%
Peak 1743 (1.63, 4.12, 58.69 ppm):
13 chemical-shift based assignments, quality = 0.844, support = 7.78, residual support = 169.7:
O HG2 LYS+ 34 - HA LYS+ 34 7.692% * 61.6584% (0.88 10.0 8.40 195.75) = 61.658% kept
HD3 LYS+ 34 - HA LYS+ 34 7.692% * 23.3413% (0.85 1.0 7.92 195.75) = 23.341% kept
HD3 LYS+ 33 - HA LYS+ 34 7.692% * 13.8773% (0.73 1.0 5.43 23.64) = 13.877% kept
HB VAL 73 - HA LYS+ 34 7.692% * 0.7796% (0.70 1.0 0.32 0.17) = 0.780%
HB2 ARG+ 47 - HA LYS+ 34 7.692% * 0.0637% (0.91 1.0 0.02 0.02) = 0.064%
QD LYS+ 92 - HA LYS+ 34 7.692% * 0.0604% (0.87 1.0 0.02 0.02) = 0.060%
QD LYS+ 120 - HA LYS+ 34 7.692% * 0.0590% (0.85 1.0 0.02 0.02) = 0.059%
QD LYS+ 119 - HA LYS+ 34 7.692% * 0.0534% (0.76 1.0 0.02 0.02) = 0.053%
HB2 LEU 7 - HA LYS+ 34 7.692% * 0.0362% (0.52 1.0 0.02 0.02) = 0.036%
HG LEU 7 - HA LYS+ 34 7.692% * 0.0240% (0.34 1.0 0.02 0.02) = 0.024%
QB LYS+ 118 - HA LYS+ 34 7.692% * 0.0197% (0.28 1.0 0.02 0.02) = 0.020%
QD LYS+ 99 - HA LYS+ 34 7.692% * 0.0142% (0.20 1.0 0.02 0.02) = 0.014%
HB3 LYS+ 58 - HA LYS+ 34 7.692% * 0.0127% (0.18 1.0 0.02 0.45) = 0.013%
Peak 1744 (1.75, 4.12, 58.69 ppm):
9 chemical-shift based assignments, quality = 0.793, support = 6.75, residual support = 164.8:
T HD2 LYS+ 34 - HA LYS+ 34 11.111% * 82.2067% (0.92 10.00 7.19 195.75) = 82.207% kept
T HD2 LYS+ 33 - HA LYS+ 34 11.111% * 16.2686% (0.18 10.00 5.13 23.64) = 16.269% kept
HB2 LEU 37 - HA LYS+ 34 11.111% * 1.2019% (0.87 1.00 0.31 0.02) = 1.202% kept
HB3 LEU 71 - HA LYS+ 34 11.111% * 0.0820% (0.91 1.00 0.02 0.02) = 0.082%
QB ARG+ 78 - HA LYS+ 34 11.111% * 0.0737% (0.82 1.00 0.02 0.02) = 0.074%
QB LYS+ 109 - HA LYS+ 34 11.111% * 0.0713% (0.79 1.00 0.02 0.02) = 0.071%
QD1 LEU 71 - HA LYS+ 34 11.111% * 0.0687% (0.76 1.00 0.02 0.02) = 0.069%
HB2 LEU 61 - HA LYS+ 34 11.111% * 0.0144% (0.16 1.00 0.02 0.02) = 0.014%
HG LEU 37 - HA LYS+ 34 11.111% * 0.0127% (0.14 1.00 0.02 0.02) = 0.013%
Peak 1745 (3.04, 1.63, 26.01 ppm):
5 chemical-shift based assignments, quality = 0.393, support = 5.8, residual support = 195.1:
O HE2 LYS+ 34 - HG2 LYS+ 34 20.000% * 99.6785% (0.39 10.0 5.82 195.75) = 99.679% kept
HB2 TYR 107 - HG2 LYS+ 34 20.000% * 0.1699% (0.67 1.0 0.02 0.02) = 0.170%
HE2 LYS+ 58 - HG2 LYS+ 34 20.000% * 0.0686% (0.27 1.0 0.02 0.45) = 0.069%
HD2 ARG+ 47 - HG2 LYS+ 34 20.000% * 0.0440% (0.17 1.0 0.02 0.02) = 0.044%
HB2 PHE 91 - HG2 LYS+ 34 20.000% * 0.0389% (0.15 1.0 0.02 0.02) = 0.039%
Peak 1746 (4.11, 1.63, 26.01 ppm):
6 chemical-shift based assignments, quality = 0.859, support = 8.28, residual support = 192.9:
O T HA LYS+ 34 - HG2 LYS+ 34 16.667% * 98.5255% (0.86 10.0 10.00 8.40 195.75) = 98.525% kept
HA LYS+ 119 - HG2 LYS+ 34 16.667% * 1.3332% (0.67 1.0 1.00 0.35 0.02) = 1.333% kept
HA LYS+ 120 - HG2 LYS+ 34 16.667% * 0.0489% (0.43 1.0 1.00 0.02 0.02) = 0.049%
HA THR 106 - HG2 LYS+ 34 16.667% * 0.0489% (0.43 1.0 1.00 0.02 0.02) = 0.049%
HA1 GLY 72 - HG2 LYS+ 34 16.667% * 0.0279% (0.24 1.0 1.00 0.02 0.02) = 0.028%
HA ARG+ 115 - HG2 LYS+ 34 16.667% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.016%
Peak 1747 (3.05, 1.57, 26.01 ppm):
6 chemical-shift based assignments, quality = 0.599, support = 5.26, residual support = 193.8:
O HE2 LYS+ 34 - HG3 LYS+ 34 16.667% * 99.0225% (0.60 10.0 1.00 5.31 195.75) = 99.022% kept
T HD2 ARG+ 47 - HG3 LYS+ 34 16.667% * 0.5410% (0.33 1.0 10.00 0.02 0.02) = 0.541%
T HE2 LYS+ 58 - HG3 LYS+ 34 16.667% * 0.2224% (0.14 1.0 10.00 0.02 0.45) = 0.222%
HB2 TYR 107 - HG3 LYS+ 34 16.667% * 0.1364% (0.83 1.0 1.00 0.02 0.02) = 0.136%
HB2 PHE 91 - HG3 LYS+ 34 16.667% * 0.0492% (0.30 1.0 1.00 0.02 0.02) = 0.049%
HB2 ASN 12 - HG3 LYS+ 34 16.667% * 0.0285% (0.17 1.0 1.00 0.02 0.02) = 0.029%
Peak 1748 (4.11, 1.57, 26.01 ppm):
6 chemical-shift based assignments, quality = 0.859, support = 7.64, residual support = 192.9:
O HA LYS+ 34 - HG3 LYS+ 34 16.667% * 98.5255% (0.86 10.0 7.75 195.75) = 98.525% kept
HA LYS+ 119 - HG3 LYS+ 34 16.667% * 1.3332% (0.67 1.0 0.35 0.02) = 1.333% kept
HA LYS+ 120 - HG3 LYS+ 34 16.667% * 0.0489% (0.43 1.0 0.02 0.02) = 0.049%
HA THR 106 - HG3 LYS+ 34 16.667% * 0.0489% (0.43 1.0 0.02 0.02) = 0.049%
HA1 GLY 72 - HG3 LYS+ 34 16.667% * 0.0279% (0.24 1.0 0.02 0.02) = 0.028%
HA ARG+ 115 - HG3 LYS+ 34 16.667% * 0.0155% (0.14 1.0 0.02 0.02) = 0.016%
Peak 1749 (2.12, 1.63, 26.01 ppm):
3 chemical-shift based assignments, quality = 0.878, support = 5.01, residual support = 195.7:
O HB2 LYS+ 34 - HG2 LYS+ 34 33.333% * 99.9523% (0.88 10.0 5.01 195.75) = 99.952% kept
HB2 LEU 28 - HG2 LYS+ 34 33.333% * 0.0279% (0.24 1.0 0.02 0.02) = 0.028%
HG3 GLN 56 - HG2 LYS+ 34 33.333% * 0.0198% (0.17 1.0 0.02 0.02) = 0.020%
Peak 1750 (1.99, 1.63, 26.01 ppm):
11 chemical-shift based assignments, quality = 0.452, support = 4.51, residual support = 165.3:
O HB3 LYS+ 34 - HG2 LYS+ 34 9.091% * 83.1312% (0.46 10.0 4.94 195.75) = 83.131% kept
HB2 LYS+ 33 - HG2 LYS+ 34 9.091% * 10.4995% (0.33 1.0 3.54 23.64) = 10.500% kept
HG2 PRO 17 - HG2 LYS+ 34 9.091% * 4.0897% (0.74 1.0 0.62 0.86) = 4.090% kept
HG3 PRO 23 - HG2 LYS+ 34 9.091% * 1.0381% (0.17 1.0 0.66 0.02) = 1.038% kept
HB3 MET 26 - HG2 LYS+ 34 9.091% * 0.7145% (0.86 1.0 0.09 0.02) = 0.714%
HB2 GLU- 19 - HG2 LYS+ 34 9.091% * 0.1459% (0.81 1.0 0.02 0.02) = 0.146%
QG MET 102 - HG2 LYS+ 34 9.091% * 0.1265% (0.70 1.0 0.02 0.02) = 0.127%
HB ILE 9 - HG2 LYS+ 34 9.091% * 0.1085% (0.60 1.0 0.02 0.02) = 0.109%
HG3 MET 46 - HG2 LYS+ 34 9.091% * 0.0708% (0.39 1.0 0.02 0.02) = 0.071%
HG3 GLU- 60 - HG2 LYS+ 34 9.091% * 0.0439% (0.24 1.0 0.02 0.02) = 0.044%
HB3 GLU- 36 - HG2 LYS+ 34 9.091% * 0.0313% (0.17 1.0 0.02 7.90) = 0.031%
Peak 1751 (1.99, 1.57, 26.01 ppm):
11 chemical-shift based assignments, quality = 0.445, support = 4.35, residual support = 171.9:
O HB3 LYS+ 34 - HG3 LYS+ 34 9.091% * 86.6375% (0.46 10.0 1.00 4.66 195.75) = 86.637% kept
HB2 LYS+ 33 - HG3 LYS+ 34 9.091% * 9.6932% (0.33 1.0 1.00 3.14 23.64) = 9.693% kept
T HG2 PRO 17 - HG3 LYS+ 34 9.091% * 1.3755% (0.74 1.0 10.00 0.02 0.86) = 1.375% kept
HG3 PRO 23 - HG3 LYS+ 34 9.091% * 1.0001% (0.17 1.0 1.00 0.61 0.02) = 1.000% kept
HB3 MET 26 - HG3 LYS+ 34 9.091% * 0.7446% (0.86 1.0 1.00 0.09 0.02) = 0.745%
HB2 GLU- 19 - HG3 LYS+ 34 9.091% * 0.1520% (0.81 1.0 1.00 0.02 0.02) = 0.152%
QG MET 102 - HG3 LYS+ 34 9.091% * 0.1319% (0.70 1.0 1.00 0.02 0.02) = 0.132%
HB ILE 9 - HG3 LYS+ 34 9.091% * 0.1131% (0.60 1.0 1.00 0.02 0.02) = 0.113%
HG3 MET 46 - HG3 LYS+ 34 9.091% * 0.0738% (0.39 1.0 1.00 0.02 0.02) = 0.074%
HG3 GLU- 60 - HG3 LYS+ 34 9.091% * 0.0458% (0.24 1.0 1.00 0.02 0.02) = 0.046%
HB3 GLU- 36 - HG3 LYS+ 34 9.091% * 0.0326% (0.17 1.0 1.00 0.02 7.90) = 0.033%
Peak 1752 (2.12, 1.57, 26.01 ppm):
1 chemical-shift based assignment, quality = 0.789, support = 4.49, residual support = 195.8:
O HB2 LYS+ 34 - HG3 LYS+ 34 100.000% *100.0000% (0.79 10.0 4.49 195.75) = 100.000% kept
Peak 1753 (4.12, 2.12, 32.16 ppm):
6 chemical-shift based assignments, quality = 0.956, support = 7.66, residual support = 194.1:
O T HA LYS+ 34 - HB2 LYS+ 34 16.667% * 99.1611% (0.96 10.0 10.00 7.72 195.75) = 99.161% kept
HA LYS+ 119 - HB2 LYS+ 34 16.667% * 0.7052% (0.84 1.0 1.00 0.16 0.02) = 0.705%
HA LYS+ 120 - HB2 LYS+ 34 16.667% * 0.0372% (0.36 1.0 1.00 0.02 0.02) = 0.037%
HA1 GLY 72 - HB2 LYS+ 34 16.667% * 0.0372% (0.36 1.0 1.00 0.02 0.02) = 0.037%
HA THR 106 - HB2 LYS+ 34 16.667% * 0.0372% (0.36 1.0 1.00 0.02 0.02) = 0.037%
HA ARG+ 115 - HB2 LYS+ 34 16.667% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.022%
Peak 1754 (4.12, 2.01, 32.16 ppm):
12 chemical-shift based assignments, quality = 0.903, support = 7.38, residual support = 193.7:
O T HA LYS+ 34 - HB3 LYS+ 34 8.333% * 98.9498% (0.91 10.0 10.00 7.46 195.75) = 98.950% kept
HA LYS+ 119 - HB3 LYS+ 34 8.333% * 0.8406% (0.95 1.0 1.00 0.16 0.02) = 0.841%
HA1 GLY 72 - HB3 LYS+ 34 8.333% * 0.0592% (0.55 1.0 1.00 0.02 0.02) = 0.059%
T HA LYS+ 34 - QG MET 96 8.333% * 0.0516% (0.05 1.0 10.00 0.02 0.02) = 0.052%
HA ARG+ 115 - HB3 LYS+ 34 8.333% * 0.0393% (0.36 1.0 1.00 0.02 0.02) = 0.039%
HA LYS+ 120 - HB3 LYS+ 34 8.333% * 0.0233% (0.21 1.0 1.00 0.02 0.02) = 0.023%
HA THR 106 - HB3 LYS+ 34 8.333% * 0.0233% (0.21 1.0 1.00 0.02 0.02) = 0.023%
HA LYS+ 119 - QG MET 96 8.333% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005%
HA1 GLY 72 - QG MET 96 8.333% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003%
HA ARG+ 115 - QG MET 96 8.333% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.002%
HA LYS+ 120 - QG MET 96 8.333% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001%
HA THR 106 - QG MET 96 8.333% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001%
Peak 1757 (2.90, 1.72, 28.93 ppm):
16 chemical-shift based assignments, quality = 0.865, support = 3.0, residual support = 83.0:
O HE3 LYS+ 33 - HD2 LYS+ 33 6.250% * 96.3150% (0.88 10.0 3.06 85.65) = 96.315% kept
HE3 LYS+ 33 - HD2 LYS+ 34 6.250% * 2.0125% (0.17 1.0 2.11 23.64) = 2.013% kept
HB2 ASP- 54 - HD2 LYS+ 33 6.250% * 1.1773% (0.90 1.0 0.24 0.02) = 1.177% kept
HD3 ARG+ 74 - HD2 LYS+ 33 6.250% * 0.0944% (0.87 1.0 0.02 0.02) = 0.094%
HB2 ASP- 63 - HD2 LYS+ 33 6.250% * 0.0725% (0.66 1.0 0.02 0.02) = 0.072%
HB2 ASP- 30 - HD2 LYS+ 33 6.250% * 0.0725% (0.66 1.0 0.02 3.64) = 0.072%
HB2 ASP- 70 - HD2 LYS+ 33 6.250% * 0.0725% (0.66 1.0 0.02 5.79) = 0.072%
HB3 PHE 16 - HD2 LYS+ 33 6.250% * 0.0605% (0.56 1.0 0.02 0.16) = 0.061%
HB3 TYR 100 - HD2 LYS+ 33 6.250% * 0.0249% (0.23 1.0 0.02 0.02) = 0.025%
HB2 ASP- 54 - HD2 LYS+ 34 6.250% * 0.0194% (0.18 1.0 0.02 0.02) = 0.019%
HD3 ARG+ 74 - HD2 LYS+ 34 6.250% * 0.0187% (0.17 1.0 0.02 0.02) = 0.019%
HB2 ASP- 30 - HD2 LYS+ 34 6.250% * 0.0143% (0.13 1.0 0.02 3.14) = 0.014%
HB2 ASP- 63 - HD2 LYS+ 34 6.250% * 0.0143% (0.13 1.0 0.02 0.02) = 0.014%
HB2 ASP- 70 - HD2 LYS+ 34 6.250% * 0.0143% (0.13 1.0 0.02 0.02) = 0.014%
HB3 PHE 16 - HD2 LYS+ 34 6.250% * 0.0120% (0.11 1.0 0.02 0.02) = 0.012%
HB3 TYR 100 - HD2 LYS+ 34 6.250% * 0.0049% (0.05 1.0 0.02 0.02) = 0.005%
Peak 1758 (3.06, 1.75, 28.93 ppm):
10 chemical-shift based assignments, quality = 0.824, support = 4.51, residual support = 190.5:
O HE2 LYS+ 34 - HD2 LYS+ 34 10.000% * 96.9941% (0.85 10.0 4.57 195.75) = 96.994% kept
HE2 LYS+ 34 - HD2 LYS+ 33 10.000% * 2.6716% (0.17 1.0 2.78 23.64) = 2.672% kept
HB2 TYR 107 - HD2 LYS+ 34 10.000% * 0.1041% (0.91 1.0 0.02 0.02) = 0.104%
HD2 ARG+ 47 - HD2 LYS+ 34 10.000% * 0.0680% (0.59 1.0 0.02 0.02) = 0.068%
HB2 PHE 91 - HD2 LYS+ 34 10.000% * 0.0637% (0.56 1.0 0.02 0.02) = 0.064%
HB2 ASN 12 - HD2 LYS+ 34 10.000% * 0.0432% (0.38 1.0 0.02 0.02) = 0.043%
HB2 TYR 107 - HD2 LYS+ 33 10.000% * 0.0206% (0.18 1.0 0.02 0.02) = 0.021%
HD2 ARG+ 47 - HD2 LYS+ 33 10.000% * 0.0135% (0.12 1.0 0.02 0.02) = 0.013%
HB2 PHE 91 - HD2 LYS+ 33 10.000% * 0.0126% (0.11 1.0 0.02 0.23) = 0.013%
HB2 ASN 12 - HD2 LYS+ 33 10.000% * 0.0085% (0.07 1.0 0.02 0.02) = 0.009%
Peak 1760 (3.07, 1.63, 28.93 ppm):
10 chemical-shift based assignments, quality = 0.888, support = 4.6, residual support = 172.3:
O HE2 LYS+ 34 - HD3 LYS+ 34 10.000% * 86.4493% (0.90 10.0 4.86 195.75) = 86.449% kept
HE2 LYS+ 34 - HD3 LYS+ 33 10.000% * 12.9619% (0.87 1.0 3.11 23.64) = 12.962% kept
HD2 ARG+ 47 - HD3 LYS+ 34 10.000% * 0.0834% (0.87 1.0 0.02 0.02) = 0.083%
HB2 PHE 91 - HD3 LYS+ 34 10.000% * 0.0814% (0.85 1.0 0.02 0.02) = 0.081%
HD2 ARG+ 47 - HD3 LYS+ 33 10.000% * 0.0805% (0.84 1.0 0.02 0.02) = 0.081%
HB2 PHE 91 - HD3 LYS+ 33 10.000% * 0.0786% (0.82 1.0 0.02 0.23) = 0.079%
HB2 TYR 107 - HD3 LYS+ 34 10.000% * 0.0674% (0.70 1.0 0.02 0.02) = 0.067%
HB2 ASN 12 - HD3 LYS+ 34 10.000% * 0.0674% (0.70 1.0 0.02 0.02) = 0.067%
HB2 TYR 107 - HD3 LYS+ 33 10.000% * 0.0650% (0.68 1.0 0.02 0.02) = 0.065%
HB2 ASN 12 - HD3 LYS+ 33 10.000% * 0.0650% (0.68 1.0 0.02 0.02) = 0.065%
Peak 1761 (4.12, 1.75, 28.93 ppm):
12 chemical-shift based assignments, quality = 0.788, support = 6.71, residual support = 163.9:
T HA LYS+ 34 - HD2 LYS+ 34 8.333% * 81.7507% (0.92 10.00 7.19 195.75) = 81.751% kept
T HA LYS+ 34 - HD2 LYS+ 33 8.333% * 16.1783% (0.18 10.00 5.13 23.64) = 16.178% kept
HA LYS+ 119 - HD2 LYS+ 34 8.333% * 1.2308% (0.79 1.00 0.35 0.02) = 1.231% kept
HA1 GLY 72 - HD2 LYS+ 34 8.333% * 0.3644% (0.34 1.00 0.24 0.02) = 0.364%
HA LYS+ 119 - HD2 LYS+ 33 8.333% * 0.2353% (0.16 1.00 0.34 0.02) = 0.235%
HA1 GLY 72 - HD2 LYS+ 33 8.333% * 0.1452% (0.07 1.00 0.48 0.58) = 0.145%
HA LYS+ 120 - HD2 LYS+ 34 8.333% * 0.0307% (0.34 1.00 0.02 0.02) = 0.031%
HA THR 106 - HD2 LYS+ 34 8.333% * 0.0307% (0.34 1.00 0.02 0.02) = 0.031%
HA ARG+ 115 - HD2 LYS+ 34 8.333% * 0.0182% (0.20 1.00 0.02 0.02) = 0.018%
HA THR 106 - HD2 LYS+ 33 8.333% * 0.0061% (0.07 1.00 0.02 0.02) = 0.006%
HA LYS+ 120 - HD2 LYS+ 33 8.333% * 0.0061% (0.07 1.00 0.02 0.02) = 0.006%
HA ARG+ 115 - HD2 LYS+ 33 8.333% * 0.0036% (0.04 1.00 0.02 0.02) = 0.004%
Peak 1762 (4.12, 1.63, 28.93 ppm):
12 chemical-shift based assignments, quality = 0.835, support = 6.57, residual support = 109.1:
T HA LYS+ 34 - HD3 LYS+ 34 8.333% * 49.9325% (0.87 10.00 7.92 195.75) = 49.933% kept
T HA LYS+ 34 - HD3 LYS+ 33 8.333% * 48.1883% (0.84 10.00 5.43 23.64) = 48.188% kept
HA LYS+ 119 - HD3 LYS+ 34 8.333% * 0.8980% (0.90 1.00 0.35 0.02) = 0.898%
HA LYS+ 119 - HD3 LYS+ 33 8.333% * 0.8373% (0.87 1.00 0.34 0.02) = 0.837%
HA1 GLY 72 - HD3 LYS+ 34 8.333% * 0.0299% (0.52 1.00 0.02 0.02) = 0.030%
HA1 GLY 72 - HD3 LYS+ 33 8.333% * 0.0288% (0.50 1.00 0.02 0.58) = 0.029%
HA ARG+ 115 - HD3 LYS+ 34 8.333% * 0.0198% (0.34 1.00 0.02 0.02) = 0.020%
HA ARG+ 115 - HD3 LYS+ 33 8.333% * 0.0191% (0.33 1.00 0.02 0.02) = 0.019%
HA LYS+ 120 - HD3 LYS+ 34 8.333% * 0.0118% (0.20 1.00 0.02 0.02) = 0.012%
HA THR 106 - HD3 LYS+ 34 8.333% * 0.0118% (0.20 1.00 0.02 0.02) = 0.012%
HA THR 106 - HD3 LYS+ 33 8.333% * 0.0113% (0.20 1.00 0.02 0.02) = 0.011%
HA LYS+ 120 - HD3 LYS+ 33 8.333% * 0.0113% (0.20 1.00 0.02 0.02) = 0.011%
Peak 1763 (7.72, 2.12, 32.16 ppm):
3 chemical-shift based assignments, quality = 0.742, support = 7.87, residual support = 181.1:
O HN LYS+ 34 - HB2 LYS+ 34 33.333% * 92.3984% (0.74 10.0 8.40 195.75) = 92.398% kept
HN THR 42 - HB2 LYS+ 34 33.333% * 7.5777% (0.81 1.0 1.50 3.14) = 7.578% kept
HN VAL 73 - HB2 LYS+ 34 33.333% * 0.0239% (0.19 1.0 0.02 0.17) = 0.024%
Peak 1764 (8.05, 2.12, 32.16 ppm):
7 chemical-shift based assignments, quality = 0.864, support = 5.23, residual support = 59.2:
HN LEU 35 - HB2 LYS+ 34 14.286% * 79.9017% (0.93 6.27 73.65) = 79.902% kept
HN ASP- 30 - HB2 LYS+ 34 14.286% * 11.4302% (0.47 1.78 3.14) = 11.430% kept
HN PHE 91 - HB2 LYS+ 34 14.286% * 3.0421% (0.89 0.25 0.02) = 3.042% kept
HN VAL 114 - HB2 LYS+ 34 14.286% * 2.4912% (0.96 0.19 0.02) = 2.491% kept
HN LYS+ 92 - HB2 LYS+ 34 14.286% * 2.1944% (0.70 0.23 0.02) = 2.194% kept
HN ASP- 44 - HB2 LYS+ 34 14.286% * 0.8882% (0.36 0.18 0.02) = 0.888%
HN ASP- 54 - HB2 LYS+ 34 14.286% * 0.0522% (0.19 0.02 0.02) = 0.052%
Peak 1765 (7.72, 1.63, 26.01 ppm):
3 chemical-shift based assignments, quality = 0.676, support = 8.16, residual support = 171.2:
HN LYS+ 34 - HG2 LYS+ 34 33.333% * 87.2397% (0.67 9.19 195.75) = 87.240% kept
HN THR 42 - HG2 LYS+ 34 33.333% * 12.1764% (0.74 1.17 3.14) = 12.176% kept
HN VAL 73 - HG2 LYS+ 34 33.333% * 0.5839% (0.17 0.24 0.17) = 0.584%
Peak 1766 (8.07, 1.63, 26.01 ppm):
7 chemical-shift based assignments, quality = 0.706, support = 5.03, residual support = 54.3:
HN LEU 35 - HG2 LYS+ 34 14.286% * 72.9436% (0.67 6.52 73.65) = 72.944% kept
HN ASP- 30 - HG2 LYS+ 34 14.286% * 18.5139% (0.86 1.29 3.14) = 18.514% kept
HN PHE 91 - HG2 LYS+ 34 14.286% * 6.3360% (0.74 0.52 0.02) = 6.336% kept
HN VAL 114 - HG2 LYS+ 34 14.286% * 1.6768% (0.53 0.19 0.02) = 1.677% kept
HN LYS+ 92 - HG2 LYS+ 34 14.286% * 0.2519% (0.17 0.09 0.02) = 0.252%
HN ASP- 54 - HG2 LYS+ 34 14.286% * 0.2127% (0.64 0.02 0.02) = 0.213%
HN LEU 71 - HG2 LYS+ 34 14.286% * 0.0652% (0.20 0.02 0.02) = 0.065%
Peak 1767 (7.73, 1.57, 26.01 ppm):
2 chemical-shift based assignments, quality = 0.791, support = 7.9, residual support = 178.3:
HN LYS+ 34 - HG3 LYS+ 34 50.000% * 90.9248% (0.81 8.56 195.75) = 90.925% kept
HN THR 42 - HG3 LYS+ 34 50.000% * 9.0752% (0.57 1.22 3.14) = 9.075% kept
Peak 1768 (6.50, 1.57, 26.01 ppm):
1 chemical-shift based assignment, quality = 0.789, support = 5.86, residual support = 50.6:
QE TYR 22 - HG3 LYS+ 34 100.000% *100.0000% (0.79 5.86 50.60) = 100.000% kept
Peak 1769 (6.50, 1.63, 26.01 ppm):
1 chemical-shift based assignment, quality = 0.789, support = 5.93, residual support = 50.6:
T QE TYR 22 - HG2 LYS+ 34 100.000% *100.0000% (0.79 10.00 5.93 50.60) = 100.000% kept
Peak 1770 (6.50, 2.01, 32.16 ppm):
2 chemical-shift based assignments, quality = 0.864, support = 7.54, residual support = 50.6:
T QE TYR 22 - HB3 LYS+ 34 50.000% * 99.9479% (0.86 10.00 7.55 50.60) = 99.948% kept
T QE TYR 22 - QG MET 96 50.000% * 0.0521% (0.05 10.00 0.02 0.02) = 0.052%
Peak 1771 (7.73, 2.01, 32.16 ppm):
4 chemical-shift based assignments, quality = 0.877, support = 7.8, residual support = 186.1:
O HN LYS+ 34 - HB3 LYS+ 34 25.000% * 94.9963% (0.89 10.0 8.13 195.75) = 94.996% kept
HN THR 42 - HB3 LYS+ 34 25.000% * 4.9953% (0.62 1.0 1.50 3.14) = 4.995% kept
HN LYS+ 34 - QG MET 96 25.000% * 0.0050% (0.05 1.0 0.02 0.02) = 0.005%
HN THR 42 - QG MET 96 25.000% * 0.0035% (0.03 1.0 0.02 0.02) = 0.003%
Peak 1772 (6.50, 2.12, 32.16 ppm):
1 chemical-shift based assignment, quality = 0.956, support = 5.42, residual support = 50.6:
QE TYR 22 - HB2 LYS+ 34 100.000% *100.0000% (0.96 5.42 50.60) = 100.000% kept
Peak 1773 (6.50, 1.75, 28.93 ppm):
2 chemical-shift based assignments, quality = 0.768, support = 5.7, residual support = 46.7:
QE TYR 22 - HD2 LYS+ 34 50.000% * 91.9335% (0.82 5.96 50.60) = 91.934% kept
QE TYR 22 - HD2 LYS+ 33 50.000% * 8.0665% (0.16 2.64 1.61) = 8.066% kept
Peak 1774 (7.73, 1.75, 28.93 ppm):
4 chemical-shift based assignments, quality = 0.757, support = 7.23, residual support = 149.2:
HN LYS+ 34 - HD2 LYS+ 34 25.000% * 74.6398% (0.91 8.17 195.75) = 74.640% kept
HN THR 42 - HD2 LYS+ 34 25.000% * 13.2894% (0.41 3.24 3.14) = 13.289% kept
HN LYS+ 34 - HD2 LYS+ 33 25.000% * 11.3011% (0.18 6.25 23.64) = 11.301% kept
HN THR 42 - HD2 LYS+ 33 25.000% * 0.7697% (0.08 0.95 0.41) = 0.770%
Peak 1775 (6.50, 3.06, 42.52 ppm):
1 chemical-shift based assignment, quality = 0.915, support = 4.82, residual support = 50.6:
QE TYR 22 - HE2 LYS+ 34 100.000% *100.0000% (0.92 4.82 50.60) = 100.000% kept
Peak 1776 (4.11, 3.06, 42.52 ppm):
5 chemical-shift based assignments, quality = 0.87, support = 6.8, residual support = 192.4:
HA LYS+ 34 - HE2 LYS+ 34 20.000% * 98.2690% (0.89 6.92 195.75) = 98.269% kept
HA LYS+ 119 - HE2 LYS+ 34 20.000% * 0.8470% (0.67 0.08 0.02) = 0.847%
HA LYS+ 120 - HE2 LYS+ 34 20.000% * 0.6558% (0.48 0.08 0.02) = 0.656%
HA THR 106 - HE2 LYS+ 34 20.000% * 0.1548% (0.48 0.02 0.02) = 0.155%
HA1 GLY 72 - HE2 LYS+ 34 20.000% * 0.0734% (0.23 0.02 0.02) = 0.073%
Peak 1777 (0.90, 1.35, 42.52 ppm):
8 chemical-shift based assignments, quality = 0.629, support = 2.93, residual support = 15.7:
T QG2 THR 10 - HB3 LEU 35 12.500% * 87.8690% (0.65 10.00 3.17 17.02) = 87.869% kept
QG2 VAL 38 - HB3 LEU 35 12.500% * 4.9600% (0.72 1.00 1.01 9.63) = 4.960% kept
QG1 VAL 39 - HB3 LEU 35 12.500% * 4.3944% (0.43 1.00 1.50 5.90) = 4.394% kept
QD1 LEU 37 - HB3 LEU 35 12.500% * 1.3301% (0.12 1.00 1.67 0.65) = 1.330% kept
QG1 VAL 73 - HB3 LEU 35 12.500% * 1.1604% (0.43 1.00 0.40 0.58) = 1.160% kept
QD1 LEU 7 - HB3 LEU 35 12.500% * 0.1564% (0.19 1.00 0.12 0.02) = 0.156%
QG1 VAL 114 - HB3 LEU 35 12.500% * 0.0711% (0.52 1.00 0.02 0.02) = 0.071%
QG1 VAL 97 - HB3 LEU 35 12.500% * 0.0586% (0.43 1.00 0.02 0.02) = 0.059%
Peak 1778 (1.04, 1.35, 42.52 ppm):
5 chemical-shift based assignments, quality = 0.74, support = 3.07, residual support = 16.4:
T QG2 THR 10 - HB3 LEU 35 20.000% * 95.9914% (0.76 10.00 3.17 17.02) = 95.991% kept
QD2 LEU 71 - HB3 LEU 35 20.000% * 3.0897% (0.46 1.00 1.05 1.86) = 3.090% kept
HB3 LEU 50 - HB3 LEU 35 20.000% * 0.8798% (0.46 1.00 0.30 0.02) = 0.880%
QG2 THR 62 - HB3 LEU 35 20.000% * 0.0241% (0.19 1.00 0.02 0.02) = 0.024%
QB ALA 81 - HB3 LEU 35 20.000% * 0.0149% (0.12 1.00 0.02 0.02) = 0.015%
Peak 1779 (3.61, 1.35, 42.52 ppm):
3 chemical-shift based assignments, quality = 0.734, support = 3.04, residual support = 29.7:
T HA LYS+ 32 - HB3 LEU 35 33.333% * 86.9367% (0.76 10.00 3.16 33.14) = 86.937% kept
HD3 PRO 17 - HB3 LEU 35 33.333% * 8.6726% (0.58 1.00 2.60 9.24) = 8.673% kept
HA ALA 24 - HB3 LEU 35 33.333% * 4.3907% (0.52 1.00 1.47 1.91) = 4.391% kept
Peak 1780 (3.62, 1.82, 42.52 ppm):
3 chemical-shift based assignments, quality = 0.677, support = 3.81, residual support = 24.9:
T HA LYS+ 32 - HB2 LEU 35 33.333% * 66.6967% (0.83 10.00 3.84 33.14) = 66.697% kept
T HD3 PRO 17 - HB2 LEU 35 33.333% * 29.9688% (0.37 10.00 3.87 9.24) = 29.969% kept
HA ALA 24 - HB2 LEU 35 33.333% * 3.3345% (0.31 1.00 2.71 1.91) = 3.335% kept
Peak 1781 (1.35, 4.27, 55.46 ppm):
24 chemical-shift based assignments, quality = 0.411, support = 5.11, residual support = 122.5:
O HB3 LEU 35 - HA LEU 35 4.167% * 73.7460% (0.44 10.0 6.25 164.27) = 73.746% kept
HB3 LYS+ 58 - HA LEU 71 4.167% * 6.7493% (0.39 1.0 2.09 2.65) = 6.749% kept
HB3 LEU 35 - HA LEU 71 4.167% * 5.8023% (0.39 1.0 1.78 1.86) = 5.802% kept
QG2 THR 10 - HA LEU 35 4.167% * 4.9471% (0.19 1.0 3.07 17.02) = 4.947% kept
QG2 THR 10 - HA LEU 71 4.167% * 3.6814% (0.17 1.0 2.58 5.44) = 3.681% kept
HB2 LYS+ 20 - HA LEU 71 4.167% * 1.3685% (0.58 1.0 0.28 0.02) = 1.368% kept
HB3 LEU 28 - HA LEU 71 4.167% * 1.3206% (0.58 1.0 0.27 0.65) = 1.321% kept
HB3 LYS+ 58 - HA LEU 35 4.167% * 1.2689% (0.44 1.0 0.35 0.02) = 1.269% kept
HB2 LYS+ 20 - HA LEU 35 4.167% * 0.1100% (0.66 1.0 0.02 1.31) = 0.110%
HB3 LEU 28 - HA LEU 35 4.167% * 0.1100% (0.66 1.0 0.02 0.64) = 0.110%
QG LYS+ 109 - HA LEU 35 4.167% * 0.1078% (0.65 1.0 0.02 0.02) = 0.108%
HG3 ARG+ 47 - HA LEU 35 4.167% * 0.1078% (0.65 1.0 0.02 0.02) = 0.108%
HG3 ARG+ 47 - HA LEU 71 4.167% * 0.0954% (0.57 1.0 0.02 7.38) = 0.095%
QG LYS+ 109 - HA LEU 71 4.167% * 0.0954% (0.57 1.0 0.02 0.02) = 0.095%
HB3 LEU 7 - HA LEU 35 4.167% * 0.0871% (0.52 1.0 0.02 0.02) = 0.087%
HB3 LEU 7 - HA LEU 71 4.167% * 0.0771% (0.46 1.0 0.02 0.02) = 0.077%
QG LYS+ 120 - HA LEU 35 4.167% * 0.0737% (0.44 1.0 0.02 0.02) = 0.074%
QG LYS+ 120 - HA LEU 71 4.167% * 0.0652% (0.39 1.0 0.02 0.02) = 0.065%
HG3 LYS+ 58 - HA LEU 35 4.167% * 0.0352% (0.21 1.0 0.02 0.02) = 0.035%
HG LEU 28 - HA LEU 35 4.167% * 0.0352% (0.21 1.0 0.02 0.64) = 0.035%
HG3 LYS+ 58 - HA LEU 71 4.167% * 0.0311% (0.19 1.0 0.02 2.65) = 0.031%
HG LEU 28 - HA LEU 71 4.167% * 0.0311% (0.19 1.0 0.02 0.65) = 0.031%
HG2 LYS+ 20 - HA LEU 35 4.167% * 0.0284% (0.17 1.0 0.02 1.31) = 0.028%
HG2 LYS+ 20 - HA LEU 71 4.167% * 0.0251% (0.15 1.0 0.02 0.02) = 0.025%
Peak 1782 (1.80, 4.27, 55.46 ppm):
14 chemical-shift based assignments, quality = 0.274, support = 4.69, residual support = 125.9:
O T HB2 LEU 35 - HA LEU 35 7.143% * 38.2086% (0.28 10.0 10.00 6.24 164.27) = 38.209% kept
O T HG LEU 35 - HA LEU 35 7.143% * 38.2086% (0.28 10.0 10.00 5.63 164.27) = 38.209% kept
T HB2 LEU 35 - HA LEU 71 7.143% * 11.3321% (0.25 1.0 10.00 0.67 1.86) = 11.332% kept
T HG LEU 35 - HA LEU 71 7.143% * 10.9290% (0.25 1.0 10.00 0.65 1.86) = 10.929% kept
HB3 MET 46 - HA LEU 35 7.143% * 1.0211% (0.41 1.0 1.00 0.36 0.02) = 1.021% kept
QB GLU- 3 - HA LEU 35 7.143% * 0.0564% (0.41 1.0 1.00 0.02 0.02) = 0.056%
QB GLU- 3 - HA LEU 71 7.143% * 0.0499% (0.37 1.0 1.00 0.02 0.02) = 0.050%
HB3 MET 46 - HA LEU 71 7.143% * 0.0499% (0.37 1.0 1.00 0.02 0.47) = 0.050%
HB3 LYS+ 66 - HA LEU 35 7.143% * 0.0317% (0.23 1.0 1.00 0.02 0.02) = 0.032%
HD2 LYS+ 20 - HA LEU 35 7.143% * 0.0287% (0.21 1.0 1.00 0.02 1.31) = 0.029%
HB3 LYS+ 66 - HA LEU 71 7.143% * 0.0280% (0.21 1.0 1.00 0.02 17.02) = 0.028%
HD2 LYS+ 20 - HA LEU 71 7.143% * 0.0254% (0.19 1.0 1.00 0.02 0.02) = 0.025%
HB2 LEU 61 - HA LEU 35 7.143% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016%
HB2 LEU 61 - HA LEU 71 7.143% * 0.0144% (0.11 1.0 1.00 0.02 1.15) = 0.014%
Peak 1783 (1.09, 1.82, 26.34 ppm):
10 chemical-shift based assignments, quality = 0.636, support = 3.31, residual support = 27.4:
T QG2 THR 10 - HG LEU 35 10.000% * 60.1270% (0.77 1.0 10.00 4.17 17.02) = 60.127% kept
T HG3 LYS+ 32 - HG LEU 35 10.000% * 18.1986% (0.78 1.0 10.00 0.60 33.14) = 18.199% kept
O T HG3 LYS+ 32 - HG2 LYS+ 32 10.000% * 9.8225% (0.13 10.0 10.00 4.53 107.86) = 9.823% kept
T QG2 THR 10 - HG2 LYS+ 32 10.000% * 9.7224% (0.12 1.0 10.00 2.49 5.10) = 9.722% kept
HG3 LYS+ 20 - HG LEU 35 10.000% * 1.1943% (0.53 1.0 1.00 0.57 1.31) = 1.194% kept
HG3 LYS+ 20 - HG2 LYS+ 32 10.000% * 0.6758% (0.09 1.0 1.00 2.01 8.63) = 0.676%
QG2 THR 11 - HG LEU 35 10.000% * 0.2235% (0.63 1.0 1.00 0.09 0.02) = 0.224%
QB ALA 81 - HG LEU 35 10.000% * 0.0241% (0.31 1.0 1.00 0.02 0.02) = 0.024%
QG2 THR 11 - HG2 LYS+ 32 10.000% * 0.0079% (0.10 1.0 1.00 0.02 0.02) = 0.008%
QB ALA 81 - HG2 LYS+ 32 10.000% * 0.0039% (0.05 1.0 1.00 0.02 0.02) = 0.004%
Peak 1784 (3.61, 0.60, 26.01 ppm):
3 chemical-shift based assignments, quality = 0.876, support = 4.03, residual support = 20.9:
T HA LYS+ 32 - QD1 LEU 35 33.333% * 58.5320% (1.00 10.00 5.36 33.14) = 58.532% kept
T HA ALA 24 - QD1 LEU 35 33.333% * 32.3033% (0.69 10.00 1.60 1.91) = 32.303% kept
HD3 PRO 17 - QD1 LEU 35 33.333% * 9.1647% (0.76 1.00 4.09 9.24) = 9.165% kept
Peak 1785 (3.83, 0.60, 26.01 ppm):
5 chemical-shift based assignments, quality = 0.754, support = 1.25, residual support = 7.38:
HD2 PRO 17 - QD1 LEU 35 20.000% * 50.9127% (0.76 1.62 9.24) = 50.913% kept
HA LEU 31 - QD1 LEU 35 20.000% * 31.9821% (0.65 1.20 8.35) = 31.982% kept
HA1 GLY 64 - QD1 LEU 35 20.000% * 13.2039% (0.97 0.33 0.02) = 13.204% kept
QB SER 113 - QD1 LEU 35 20.000% * 3.2126% (0.95 0.08 0.02) = 3.213% kept
QB SER 103 - QD1 LEU 35 20.000% * 0.6886% (0.84 0.02 0.02) = 0.689%
Peak 1786 (3.61, 0.74, 22.78 ppm):
6 chemical-shift based assignments, quality = 0.637, support = 2.46, residual support = 16.2:
HA LYS+ 32 - QD2 LEU 35 16.667% * 38.7269% (1.00 1.00 3.33 33.14) = 38.727% kept
HD3 PRO 17 - QD2 LEU 35 16.667% * 20.3296% (0.76 1.00 2.28 9.24) = 20.330% kept
T HA LYS+ 32 - QG2 THR 10 16.667% * 15.6412% (0.08 10.00 1.66 5.10) = 15.641% kept
T HA ALA 24 - QG2 THR 10 16.667% * 12.3567% (0.06 10.00 1.90 3.78) = 12.357% kept
HA ALA 24 - QD2 LEU 35 16.667% * 10.8388% (0.69 1.00 1.35 1.91) = 10.839% kept
HD3 PRO 17 - QG2 THR 10 16.667% * 2.1068% (0.06 1.00 2.92 2.03) = 2.107% kept
Peak 1787 (2.03, 0.74, 22.78 ppm):
24 chemical-shift based assignments, quality = 0.184, support = 4.48, residual support = 40.0:
T QB MET 18 - QG2 THR 10 4.167% * 22.7280% (0.08 10.00 5.22 27.29) = 22.728% kept
T HB ILE 79 - QG2 THR 10 4.167% * 21.5476% (0.08 10.00 6.32 60.82) = 21.548% kept
HB3 LYS+ 34 - QD2 LEU 35 4.167% * 20.6702% (0.38 1.00 3.92 73.65) = 20.670% kept
T HG3 GLU- 60 - QG2 THR 10 4.167% * 14.7355% (0.05 10.00 4.20 15.52) = 14.736% kept
T HB ILE 9 - QG2 THR 10 4.167% * 5.6799% (0.02 10.00 4.27 39.04) = 5.680% kept
HG3 MET 46 - QG2 THR 10 4.167% * 2.8720% (0.04 1.00 5.62 30.96) = 2.872% kept
HG3 GLN 49 - QG2 THR 10 4.167% * 2.8478% (0.06 1.00 3.12 3.77) = 2.848% kept
T HB ILE 79 - QD2 LEU 35 4.167% * 2.6571% (0.95 10.00 0.02 0.02) = 2.657% kept
HG3 GLN 49 - QD2 LEU 35 4.167% * 1.9160% (0.80 1.00 0.17 0.02) = 1.916% kept
QB MET 18 - QD2 LEU 35 4.167% * 1.9053% (1.00 1.00 0.14 0.76) = 1.905% kept
T HB ILE 9 - QD2 LEU 35 4.167% * 0.7004% (0.25 10.00 0.02 0.02) = 0.700%
HB VAL 114 - QD2 LEU 35 4.167% * 0.2753% (0.98 1.00 0.02 0.02) = 0.275%
HB VAL 97 - QD2 LEU 35 4.167% * 0.2753% (0.98 1.00 0.02 0.02) = 0.275%
QB LYS+ 99 - QD2 LEU 35 4.167% * 0.2657% (0.95 1.00 0.02 0.02) = 0.266%
QG MET 96 - QD2 LEU 35 4.167% * 0.2657% (0.95 1.00 0.02 0.02) = 0.266%
T HB VAL 97 - QG2 THR 10 4.167% * 0.2233% (0.08 10.00 0.02 0.02) = 0.223%
HG3 GLU- 60 - QD2 LEU 35 4.167% * 0.1817% (0.65 1.00 0.02 0.02) = 0.182%
HG3 MET 46 - QD2 LEU 35 4.167% * 0.1259% (0.45 1.00 0.02 0.02) = 0.126%
QG MET 102 - QD2 LEU 35 4.167% * 0.0492% (0.18 1.00 0.02 0.02) = 0.049%
HB VAL 114 - QG2 THR 10 4.167% * 0.0223% (0.08 1.00 0.02 0.02) = 0.022%
QB LYS+ 99 - QG2 THR 10 4.167% * 0.0215% (0.08 1.00 0.02 0.02) = 0.022%
QG MET 96 - QG2 THR 10 4.167% * 0.0215% (0.08 1.00 0.02 0.02) = 0.022%
HB3 LYS+ 34 - QG2 THR 10 4.167% * 0.0085% (0.03 1.00 0.02 0.68) = 0.009%
QG MET 102 - QG2 THR 10 4.167% * 0.0040% (0.01 1.00 0.02 0.02) = 0.004%
Peak 1788 (8.06, 0.60, 26.01 ppm):
7 chemical-shift based assignments, quality = 0.917, support = 7.01, residual support = 131.1:
HN LEU 35 - QD1 LEU 35 14.286% * 79.4731% (1.00 8.42 164.27) = 79.473% kept
HN ASP- 30 - QD1 LEU 35 14.286% * 12.3486% (0.61 2.15 4.18) = 12.349% kept
HN PHE 91 - QD1 LEU 35 14.286% * 3.0693% (0.98 0.33 0.02) = 3.069% kept
HN ASP- 44 - QD1 LEU 35 14.286% * 3.0450% (0.28 1.16 0.32) = 3.045% kept
HN LYS+ 92 - QD1 LEU 35 14.286% * 1.8260% (0.61 0.32 0.02) = 1.826% kept
HN VAL 114 - QD1 LEU 35 14.286% * 0.1855% (0.98 0.02 0.02) = 0.185%
HN ASP- 54 - QD1 LEU 35 14.286% * 0.0526% (0.28 0.02 0.02) = 0.053%
Peak 1789 (7.75, 0.60, 26.01 ppm):
1 chemical-shift based assignment, quality = 0.726, support = 7.63, residual support = 73.7:
HN LYS+ 34 - QD1 LEU 35 100.000% *100.0000% (0.73 7.63 73.65) = 100.000% kept
Peak 1790 (8.06, 4.27, 55.46 ppm):
14 chemical-shift based assignments, quality = 0.617, support = 6.55, residual support = 129.9:
O HN LEU 35 - HA LEU 35 7.143% * 78.6939% (0.65 10.0 7.91 164.27) = 78.694% kept
HN ASP- 30 - HA LEU 35 7.143% * 7.9703% (0.57 1.0 2.29 4.18) = 7.970% kept
HN ASP- 54 - HA LEU 71 7.143% * 3.5371% (0.29 1.0 1.98 4.80) = 3.537% kept
HN ASP- 30 - HA LEU 71 7.143% * 3.4051% (0.50 1.0 1.11 1.21) = 3.405% kept
HN PHE 91 - HA LEU 35 7.143% * 2.5779% (0.67 1.0 0.63 0.02) = 2.578% kept
HN LEU 35 - HA LEU 71 7.143% * 2.2241% (0.57 1.0 0.64 1.86) = 2.224% kept
HN VAL 114 - HA LEU 35 7.143% * 1.1123% (0.57 1.0 0.32 0.02) = 1.112% kept
HN LYS+ 92 - HA LEU 35 7.143% * 0.2564% (0.26 1.0 0.16 0.02) = 0.256%
HN PHE 91 - HA LEU 71 7.143% * 0.0721% (0.59 1.0 0.02 0.02) = 0.072%
HN VAL 114 - HA LEU 71 7.143% * 0.0615% (0.50 1.0 0.02 0.02) = 0.061%
HN ASP- 54 - HA LEU 35 7.143% * 0.0405% (0.33 1.0 0.02 0.02) = 0.040%
HN LYS+ 92 - HA LEU 71 7.143% * 0.0276% (0.23 1.0 0.02 0.02) = 0.028%
HN ASP- 44 - HA LEU 35 7.143% * 0.0113% (0.09 1.0 0.02 0.32) = 0.011%
HN ASP- 44 - HA LEU 71 7.143% * 0.0100% (0.08 1.0 0.02 0.02) = 0.010%
Peak 1791 (7.76, 4.27, 55.46 ppm):
6 chemical-shift based assignments, quality = 0.432, support = 7.19, residual support = 59.4:
O HN GLU- 36 - HA LEU 35 16.667% * 86.5754% (0.47 10.0 7.50 61.87) = 86.575% kept
HN LYS+ 34 - HA LEU 35 16.667% * 7.8699% (0.11 1.0 8.09 73.65) = 7.870% kept
HN GLU- 36 - HA LEU 71 16.667% * 4.4657% (0.41 1.0 1.17 1.16) = 4.466% kept
HN SER 45 - HA LEU 35 16.667% * 0.5765% (0.23 1.0 0.27 0.02) = 0.577%
HN LYS+ 34 - HA LEU 71 16.667% * 0.4745% (0.09 1.0 0.55 0.02) = 0.475%
HN SER 45 - HA LEU 71 16.667% * 0.0380% (0.21 1.0 0.02 0.02) = 0.038%
Peak 1792 (7.35, 4.27, 55.46 ppm):
10 chemical-shift based assignments, quality = 0.562, support = 3.28, residual support = 6.31:
HN VAL 38 - HA LEU 35 10.000% * 49.0849% (0.63 4.77 9.63) = 49.085% kept
HN THR 41 - HA LEU 35 10.000% * 19.8495% (0.44 2.75 5.54) = 19.849% kept
HN VAL 38 - HA LEU 71 10.000% * 17.3382% (0.56 1.90 1.60) = 17.338% kept
HD22 ASN 12 - HA LEU 35 10.000% * 5.7585% (0.61 0.58 0.26) = 5.758% kept
QE PHE 16 - HA LEU 71 10.000% * 2.3236% (0.52 0.27 0.81) = 2.324% kept
HD22 ASN 12 - HA LEU 71 10.000% * 2.2746% (0.54 0.26 0.02) = 2.275% kept
HN THR 41 - HA LEU 71 10.000% * 2.0794% (0.39 0.33 8.25) = 2.079% kept
HN THR 14 - HA LEU 35 10.000% * 1.0675% (0.11 0.62 0.02) = 1.068% kept
QE PHE 16 - HA LEU 35 10.000% * 0.1934% (0.59 0.02 0.16) = 0.193%
HN THR 14 - HA LEU 71 10.000% * 0.0304% (0.09 0.02 0.02) = 0.030%
Peak 1793 (7.76, 1.82, 42.52 ppm):
3 chemical-shift based assignments, quality = 0.384, support = 7.24, residual support = 65.0:
HN GLU- 36 - HB2 LEU 35 33.333% * 57.5667% (0.45 7.39 61.87) = 57.567% kept
HN LYS+ 34 - HB2 LEU 35 33.333% * 39.8576% (0.31 7.43 73.65) = 39.858% kept
HN SER 45 - HB2 LEU 35 33.333% * 2.5756% (0.17 0.85 0.02) = 2.576% kept
Peak 1794 (8.06, 1.82, 42.52 ppm):
7 chemical-shift based assignments, quality = 0.926, support = 7.27, residual support = 138.7:
O HN LEU 35 - HB2 LEU 35 14.286% * 84.1042% (0.94 10.0 8.18 164.27) = 84.104% kept
HN ASP- 30 - HB2 LEU 35 14.286% * 11.7468% (0.83 1.0 3.16 4.18) = 11.747% kept
HN PHE 91 - HB2 LEU 35 14.286% * 2.7151% (0.98 1.0 0.62 0.02) = 2.715% kept
HN VAL 114 - HB2 LEU 35 14.286% * 1.1046% (0.83 1.0 0.30 0.02) = 1.105% kept
HN LYS+ 92 - HB2 LEU 35 14.286% * 0.2740% (0.37 1.0 0.16 0.02) = 0.274%
HN ASP- 54 - HB2 LEU 35 14.286% * 0.0433% (0.48 1.0 0.02 0.02) = 0.043%
HN ASP- 44 - HB2 LEU 35 14.286% * 0.0120% (0.13 1.0 0.02 0.32) = 0.012%
Peak 1795 (7.77, 1.35, 42.52 ppm):
3 chemical-shift based assignments, quality = 0.643, support = 7.01, residual support = 56.4:
HN GLU- 36 - HB3 LEU 35 33.333% * 91.1502% (0.68 7.51 61.87) = 91.150% kept
HN LEU 37 - HB3 LEU 35 33.333% * 6.7961% (0.17 2.26 0.65) = 6.796% kept
HN SER 45 - HB3 LEU 35 33.333% * 2.0537% (0.43 0.27 0.02) = 2.054% kept
Peak 1796 (8.06, 1.35, 42.52 ppm):
7 chemical-shift based assignments, quality = 0.706, support = 7.65, residual support = 143.9:
O HN LEU 35 - HB3 LEU 35 14.286% * 87.3927% (0.72 10.0 8.57 164.27) = 87.393% kept
HN ASP- 30 - HB3 LEU 35 14.286% * 7.2338% (0.64 1.0 1.87 4.18) = 7.234% kept
HN PHE 91 - HB3 LEU 35 14.286% * 2.9460% (0.75 1.0 0.65 0.02) = 2.946% kept
HN VAL 114 - HB3 LEU 35 14.286% * 1.2963% (0.64 1.0 0.34 0.02) = 1.296% kept
HN ASP- 44 - HB3 LEU 35 14.286% * 0.8016% (0.10 1.0 1.28 0.32) = 0.802%
HN LYS+ 92 - HB3 LEU 35 14.286% * 0.2847% (0.29 1.0 0.16 0.02) = 0.285%
HN ASP- 54 - HB3 LEU 35 14.286% * 0.0450% (0.37 1.0 0.02 0.02) = 0.045%
Peak 1797 (7.74, 1.82, 26.34 ppm):
4 chemical-shift based assignments, quality = 0.675, support = 6.56, residual support = 64.6:
HN LYS+ 34 - HG LEU 35 25.000% * 86.2844% (0.76 7.13 73.65) = 86.284% kept
HN LYS+ 34 - HG2 LYS+ 32 25.000% * 7.6756% (0.12 3.92 14.06) = 7.676% kept
HN THR 42 - HG LEU 35 25.000% * 5.5035% (0.18 1.89 0.02) = 5.504% kept
HN THR 42 - HG2 LYS+ 32 25.000% * 0.5364% (0.03 1.14 0.41) = 0.536%
Peak 1798 (8.07, 1.82, 26.34 ppm):
14 chemical-shift based assignments, quality = 0.619, support = 5.63, residual support = 94.1:
HN LEU 35 - HG LEU 35 7.143% * 55.3752% (0.63 8.00 164.27) = 55.375% kept
HN ASP- 30 - HG LEU 35 7.143% * 27.4250% (0.81 3.09 4.18) = 27.425% kept
HN ASP- 30 - HG2 LYS+ 32 7.143% * 4.7559% (0.13 3.31 11.71) = 4.756% kept
HN PHE 91 - HG LEU 35 7.143% * 4.5687% (0.69 0.60 0.02) = 4.569% kept
HN LEU 35 - HG2 LYS+ 32 7.143% * 4.3015% (0.10 3.84 33.14) = 4.301% kept
HN VAL 114 - HG LEU 35 7.143% * 1.5759% (0.50 0.29 0.02) = 1.576% kept
HN PHE 91 - HG2 LYS+ 32 7.143% * 0.8771% (0.11 0.72 1.18) = 0.877%
HN VAL 114 - HG2 LYS+ 32 7.143% * 0.5602% (0.08 0.63 0.11) = 0.560%
HN LYS+ 92 - HG LEU 35 7.143% * 0.2943% (0.16 0.16 0.02) = 0.294%
HN ASP- 54 - HG LEU 35 7.143% * 0.1315% (0.60 0.02 0.02) = 0.132%
HN LYS+ 92 - HG2 LYS+ 32 7.143% * 0.0665% (0.03 0.23 0.02) = 0.067%
HN LEU 71 - HG LEU 35 7.143% * 0.0403% (0.18 0.02 1.86) = 0.040%
HN ASP- 54 - HG2 LYS+ 32 7.143% * 0.0213% (0.10 0.02 0.02) = 0.021%
HN LEU 71 - HG2 LYS+ 32 7.143% * 0.0065% (0.03 0.02 0.12) = 0.007%
Peak 1799 (8.73, 1.82, 26.34 ppm):
4 chemical-shift based assignments, quality = 0.588, support = 3.77, residual support = 33.0:
HN LYS+ 32 - HG LEU 35 25.000% * 39.0933% (0.71 3.00 33.14) = 39.093% kept
HN LYS+ 20 - HG LEU 35 25.000% * 34.3908% (0.81 2.34 1.31) = 34.391% kept
HN LYS+ 32 - HG2 LYS+ 32 25.000% * 17.4554% (0.12 8.29 107.86) = 17.455% kept
HN LYS+ 20 - HG2 LYS+ 32 25.000% * 9.0605% (0.13 3.81 8.63) = 9.061% kept
Peak 1800 (8.73, 0.60, 26.01 ppm):
2 chemical-shift based assignments, quality = 0.893, support = 3.38, residual support = 25.9:
HN LYS+ 32 - QD1 LEU 35 50.000% * 77.2696% (0.87 4.06 33.14) = 77.270% kept
HN LYS+ 20 - QD1 LEU 35 50.000% * 22.7304% (0.98 1.06 1.31) = 22.730% kept
Peak 1801 (6.50, 0.74, 22.78 ppm):
2 chemical-shift based assignments, quality = 0.923, support = 3.23, residual support = 11.2:
T QE TYR 22 - QD2 LEU 35 50.000% * 92.4989% (0.99 10.00 3.12 11.07) = 92.499% kept
T QE TYR 22 - QG2 THR 10 50.000% * 7.5011% (0.08 10.00 4.63 12.23) = 7.501% kept
Peak 1802 (7.33, 0.74, 22.78 ppm):
10 chemical-shift based assignments, quality = 0.798, support = 2.71, residual support = 6.75:
HN VAL 38 - QD2 LEU 35 10.000% * 44.0024% (0.92 3.35 9.63) = 44.002% kept
HN THR 41 - QD2 LEU 35 10.000% * 33.8351% (0.99 2.40 5.54) = 33.835% kept
HD22 ASN 12 - QD2 LEU 35 10.000% * 6.5072% (0.45 1.02 0.26) = 6.507% kept
HN THR 14 - QD2 LEU 35 10.000% * 3.9333% (0.53 0.53 0.02) = 3.933% kept
HN THR 41 - QG2 THR 10 10.000% * 3.7455% (0.08 3.27 5.24) = 3.745% kept
HN VAL 38 - QG2 THR 10 10.000% * 2.5136% (0.07 2.36 3.95) = 2.514% kept
HN THR 14 - QG2 THR 10 10.000% * 2.2061% (0.04 3.63 2.77) = 2.206% kept
HD22 ASN 12 - QG2 THR 10 10.000% * 1.9610% (0.04 3.79 13.33) = 1.961% kept
QE PHE 16 - QD2 LEU 35 10.000% * 0.7955% (0.41 0.14 0.16) = 0.795%
QE PHE 16 - QG2 THR 10 10.000% * 0.5004% (0.03 1.05 1.12) = 0.500%
Peak 1803 (7.75, 0.74, 22.78 ppm):
4 chemical-shift based assignments, quality = 0.402, support = 7.44, residual support = 67.7:
HN LYS+ 34 - QD2 LEU 35 25.000% * 63.1476% (0.49 7.72 73.65) = 63.148% kept
HN GLU- 36 - QD2 LEU 35 25.000% * 33.8469% (0.28 7.25 61.87) = 33.847% kept
HN GLU- 36 - QG2 THR 10 25.000% * 1.7814% (0.02 4.70 10.59) = 1.781% kept
HN LYS+ 34 - QG2 THR 10 25.000% * 1.2242% (0.04 1.85 0.68) = 1.224% kept
Peak 1804 (8.06, 0.74, 22.78 ppm):
14 chemical-shift based assignments, quality = 0.893, support = 6.93, residual support = 125.4:
HN LEU 35 - QD2 LEU 35 7.143% * 75.7597% (1.00 8.63 164.27) = 75.760% kept
HN ASP- 30 - QD2 LEU 35 7.143% * 11.0470% (0.61 2.07 4.18) = 11.047% kept
HN PHE 91 - QD2 LEU 35 7.143% * 2.8699% (0.98 0.33 0.02) = 2.870% kept
HN ASP- 44 - QD2 LEU 35 7.143% * 2.8330% (0.28 1.16 0.32) = 2.833% kept
HN LEU 35 - QG2 THR 10 7.143% * 2.7832% (0.08 3.91 17.02) = 2.783% kept
HN VAL 114 - QD2 LEU 35 7.143% * 2.2474% (0.98 0.26 0.02) = 2.247% kept
HN LYS+ 92 - QD2 LEU 35 7.143% * 1.6943% (0.61 0.32 0.02) = 1.694% kept
HN ASP- 44 - QG2 THR 10 7.143% * 0.3419% (0.02 1.72 1.18) = 0.342%
HN ASP- 30 - QG2 THR 10 7.143% * 0.2104% (0.05 0.49 0.13) = 0.210%
HN ASP- 54 - QG2 THR 10 7.143% * 0.1278% (0.02 0.64 0.02) = 0.128%
HN ASP- 54 - QD2 LEU 35 7.143% * 0.0489% (0.28 0.02 0.02) = 0.049%
HN VAL 114 - QG2 THR 10 7.143% * 0.0140% (0.08 0.02 0.02) = 0.014%
HN PHE 91 - QG2 THR 10 7.143% * 0.0140% (0.08 0.02 1.07) = 0.014%
HN LYS+ 92 - QG2 THR 10 7.143% * 0.0087% (0.05 0.02 0.02) = 0.009%
Peak 1805 (8.31, 0.74, 22.78 ppm):
18 chemical-shift based assignments, quality = 0.848, support = 1.94, residual support = 4.31:
HN VAL 39 - QD2 LEU 35 5.556% * 64.4076% (0.98 2.53 5.90) = 64.408% kept
HN GLN 56 - QD2 LEU 35 5.556% * 14.0416% (0.84 0.65 0.29) = 14.042% kept
HN LEU 28 - QD2 LEU 35 5.556% * 6.8083% (0.95 0.28 0.64) = 6.808% kept
HN VAL 39 - QG2 THR 10 5.556% * 5.6084% (0.08 2.71 7.35) = 5.608% kept
HN MET 102 - QD2 LEU 35 5.556% * 3.8908% (0.65 0.23 0.02) = 3.891% kept
HN LEU 28 - QG2 THR 10 5.556% * 1.5427% (0.08 0.77 0.11) = 1.543% kept
HN ASP- 83 - QG2 THR 10 5.556% * 1.5156% (0.03 2.11 0.84) = 1.516% kept
HN GLU- 101 - QD2 LEU 35 5.556% * 1.0008% (0.34 0.11 0.02) = 1.001% kept
HN GLU- 3 - QG2 THR 10 5.556% * 0.5710% (0.01 1.55 0.85) = 0.571%
HN ASP- 112 - QD2 LEU 35 5.556% * 0.1774% (0.34 0.02 0.02) = 0.177%
HN ASP- 83 - QD2 LEU 35 5.556% * 0.1774% (0.34 0.02 0.02) = 0.177%
HN GLU- 3 - QD2 LEU 35 5.556% * 0.0911% (0.18 0.02 0.02) = 0.091%
HN SER 103 - QD2 LEU 35 5.556% * 0.0704% (0.14 0.02 0.02) = 0.070%
HN GLN 56 - QG2 THR 10 5.556% * 0.0352% (0.07 0.02 0.02) = 0.035%
HN MET 102 - QG2 THR 10 5.556% * 0.0273% (0.05 0.02 0.02) = 0.027%
HN GLU- 101 - QG2 THR 10 5.556% * 0.0144% (0.03 0.02 0.02) = 0.014%
HN ASP- 112 - QG2 THR 10 5.556% * 0.0144% (0.03 0.02 0.02) = 0.014%
HN SER 103 - QG2 THR 10 5.556% * 0.0057% (0.01 0.02 0.02) = 0.006%
Peak 1806 (0.98, 2.17, 30.22 ppm):
5 chemical-shift based assignments, quality = 0.822, support = 5.03, residual support = 23.1:
QG2 THR 41 - HB2 GLU- 36 20.000% * 38.1677% (0.86 6.20 41.85) = 38.168% kept
QG2 VAL 43 - HB2 GLU- 36 20.000% * 29.9487% (0.84 4.99 12.44) = 29.949% kept
QG2 THR 10 - HB2 GLU- 36 20.000% * 25.9804% (0.89 4.06 10.59) = 25.980% kept
QG1 VAL 43 - HB2 GLU- 36 20.000% * 3.6040% (0.25 1.99 12.44) = 3.604% kept
QG1 VAL 38 - HB2 GLU- 36 20.000% * 2.2993% (0.18 1.79 8.58) = 2.299% kept
Peak 1807 (4.62, 2.76, 37.66 ppm):
6 chemical-shift based assignments, quality = 0.87, support = 3.47, residual support = 12.7:
HA THR 42 - HG2 GLU- 36 16.667% * 77.9273% (0.90 4.23 16.19) = 77.927% kept
HA TRP 117 - HG2 GLU- 36 16.667% * 16.1719% (0.90 0.88 0.55) = 16.172% kept
HA ASP- 15 - HG2 GLU- 36 16.667% * 4.4503% (0.37 0.59 0.02) = 4.450% kept
HA PRO 17 - HG2 GLU- 36 16.667% * 1.3109% (0.24 0.26 0.02) = 1.311% kept
HA ASP- 112 - HG2 GLU- 36 16.667% * 0.0698% (0.17 0.02 0.02) = 0.070%
HA ASP- 105 - HG2 GLU- 36 16.667% * 0.0698% (0.17 0.02 0.02) = 0.070%
Peak 1808 (4.62, 2.20, 37.66 ppm):
4 chemical-shift based assignments, quality = 0.916, support = 3.02, residual support = 13.0:
HA THR 42 - HG3 GLU- 36 25.000% * 79.8951% (0.98 3.60 16.19) = 79.895% kept
HA TRP 117 - HG3 GLU- 36 25.000% * 14.4531% (0.75 0.85 0.55) = 14.453% kept
HA ASP- 15 - HG3 GLU- 36 25.000% * 3.2438% (0.55 0.26 0.02) = 3.244% kept
HA PRO 17 - HG3 GLU- 36 25.000% * 2.4081% (0.40 0.26 0.02) = 2.408% kept
Peak 1809 (4.62, 2.17, 30.22 ppm):
6 chemical-shift based assignments, quality = 0.8, support = 2.3, residual support = 12.3:
HA THR 42 - HB2 GLU- 36 16.667% * 75.1190% (0.84 2.86 16.19) = 75.119% kept
HA TRP 117 - HB2 GLU- 36 16.667% * 18.1852% (0.84 0.69 0.55) = 18.185% kept
HA ASP- 15 - HB2 GLU- 36 16.667% * 4.6229% (0.34 0.43 0.02) = 4.623% kept
HA PRO 17 - HB2 GLU- 36 16.667% * 1.8733% (0.23 0.26 0.02) = 1.873% kept
HA ASP- 112 - HB2 GLU- 36 16.667% * 0.0998% (0.16 0.02 0.02) = 0.100%
HA ASP- 105 - HB2 GLU- 36 16.667% * 0.0998% (0.16 0.02 0.02) = 0.100%
Peak 1810 (1.76, 3.94, 61.28 ppm):
9 chemical-shift based assignments, quality = 0.572, support = 3.31, residual support = 22.1:
HB2 LEU 37 - HA GLU- 36 11.111% * 39.9050% (0.41 5.95 49.08) = 39.905% kept
QD1 LEU 71 - HA GLU- 36 11.111% * 23.1687% (0.73 1.97 1.16) = 23.169% kept
QB ARG+ 78 - HA GLU- 36 11.111% * 21.4455% (0.71 1.87 9.80) = 21.446% kept
HB3 LEU 71 - HA GLU- 36 11.111% * 6.1354% (0.59 0.65 1.16) = 6.135% kept
QB LYS+ 109 - HA GLU- 36 11.111% * 5.2824% (0.72 0.45 0.02) = 5.282% kept
HD2 LYS+ 20 - HA GLU- 36 11.111% * 1.4440% (0.25 0.36 0.02) = 1.444% kept
HB3 LYS+ 66 - HA GLU- 36 11.111% * 1.3495% (0.23 0.37 0.02) = 1.350% kept
HD2 LYS+ 34 - HA GLU- 36 11.111% * 1.1447% (0.56 0.13 7.90) = 1.145% kept
HB2 LEU 61 - HA GLU- 36 11.111% * 0.1247% (0.39 0.02 0.02) = 0.125%
Peak 1811 (0.95, 3.94, 61.28 ppm):
6 chemical-shift based assignments, quality = 0.469, support = 4.35, residual support = 18.4:
QG2 THR 10 - HA GLU- 36 16.667% * 45.0701% (0.70 3.96 10.59) = 45.070% kept
QG2 VAL 43 - HA GLU- 36 16.667% * 25.2403% (0.36 4.36 12.44) = 25.240% kept
QD1 LEU 37 - HA GLU- 36 16.667% * 11.8797% (0.11 6.47 49.08) = 11.880% kept
QG2 THR 41 - HA GLU- 36 16.667% * 11.0743% (0.11 6.03 41.85) = 11.074% kept
HG LEU 57 - HA GLU- 36 16.667% * 5.7552% (0.66 0.54 0.02) = 5.755% kept
HG3 ARG+ 74 - HA GLU- 36 16.667% * 0.9806% (0.63 0.09 0.02) = 0.981%
Peak 1812 (0.88, 3.94, 61.28 ppm):
9 chemical-shift based assignments, quality = 0.493, support = 3.45, residual support = 21.0:
QG2 THR 10 - HA GLU- 36 11.111% * 45.6269% (0.58 3.96 10.59) = 45.627% kept
QD2 LEU 37 - HA GLU- 36 11.111% * 30.0034% (0.36 4.26 49.08) = 30.003% kept
QG2 VAL 38 - HA GLU- 36 11.111% * 16.2696% (0.41 1.99 8.58) = 16.270% kept
QD1 LEU 7 - HA GLU- 36 11.111% * 7.3969% (0.71 0.53 0.35) = 7.397% kept
QG1 VAL 114 - HA GLU- 36 11.111% * 0.2509% (0.63 0.02 0.02) = 0.251%
QD1 LEU 50 - HA GLU- 36 11.111% * 0.2316% (0.59 0.02 0.02) = 0.232%
QD1 LEU 68 - HA GLU- 36 11.111% * 0.1189% (0.30 0.02 0.36) = 0.119%
QD1 ILE 9 - HA GLU- 36 11.111% * 0.0572% (0.14 0.02 0.02) = 0.057%
QG1 VAL 84 - HA GLU- 36 11.111% * 0.0446% (0.11 0.02 0.02) = 0.045%
Peak 1813 (0.70, 3.94, 61.28 ppm):
6 chemical-shift based assignments, quality = 0.426, support = 2.38, residual support = 6.12:
QG2 THR 10 - HA GLU- 36 16.667% * 57.4772% (0.24 3.96 10.59) = 57.477% kept
QD1 LEU 57 - HA GLU- 36 16.667% * 13.3225% (0.68 0.32 0.02) = 13.323% kept
QG1 VAL 82 - HA GLU- 36 16.667% * 11.2234% (0.68 0.27 0.02) = 11.223% kept
QG2 VAL 73 - HA GLU- 36 16.667% * 8.2908% (0.69 0.20 0.02) = 8.291% kept
QG2 VAL 4 - HA GLU- 36 16.667% * 5.6050% (0.68 0.14 0.02) = 5.605% kept
QD1 ILE 79 - HA GLU- 36 16.667% * 4.0810% (0.68 0.10 0.59) = 4.081% kept
Peak 1814 (0.97, 1.97, 30.22 ppm):
5 chemical-shift based assignments, quality = 0.711, support = 5.47, residual support = 29.0:
T QG2 THR 41 - HB3 GLU- 36 20.000% * 57.6679% (0.59 10.00 5.92 41.85) = 57.668% kept
QG2 VAL 43 - HB3 GLU- 36 20.000% * 22.8035% (0.89 1.00 5.22 12.44) = 22.803% kept
QG2 THR 10 - HB3 GLU- 36 20.000% * 19.3486% (0.88 1.00 4.45 10.59) = 19.349% kept
HG LEU 57 - HB3 GLU- 36 20.000% * 0.1524% (0.31 1.00 0.10 0.02) = 0.152%
HG3 ARG+ 74 - HB3 GLU- 36 20.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.028%
Peak 1815 (4.18, 1.97, 30.22 ppm):
9 chemical-shift based assignments, quality = 0.678, support = 4.42, residual support = 34.4:
HA LEU 37 - HB3 GLU- 36 11.111% * 69.5748% (0.69 5.77 49.08) = 69.575% kept
HA GLU- 89 - HB3 GLU- 36 11.111% * 20.7272% (0.69 1.72 0.98) = 20.727% kept
HB THR 14 - HB3 GLU- 36 11.111% * 7.2865% (0.62 0.67 0.82) = 7.287% kept
HA GLU- 98 - HB3 GLU- 36 11.111% * 1.4452% (0.51 0.16 0.02) = 1.445% kept
HA THR 85 - HB3 GLU- 36 11.111% * 0.2637% (0.76 0.02 0.02) = 0.264%
HA LYS+ 118 - HB3 GLU- 36 11.111% * 0.2042% (0.59 0.02 0.02) = 0.204%
HA1 GLY 76 - HB3 GLU- 36 11.111% * 0.1787% (0.51 0.02 0.02) = 0.179%
HA THR 2 - HB3 GLU- 36 11.111% * 0.1661% (0.48 0.02 0.02) = 0.166%
HA VAL 84 - HB3 GLU- 36 11.111% * 0.1536% (0.44 0.02 0.02) = 0.154%
Peak 1816 (4.20, 2.17, 30.22 ppm):
12 chemical-shift based assignments, quality = 0.204, support = 3.61, residual support = 28.7:
T HA LEU 37 - HB2 GLU- 36 8.333% * 57.6634% (0.20 10.00 5.38 49.08) = 57.663% kept
T HA GLU- 89 - HB2 GLU- 36 8.333% * 37.5262% (0.20 10.00 1.30 0.98) = 37.526% kept
HA LYS+ 92 - HB2 GLU- 36 8.333% * 1.9015% (0.51 1.00 0.26 0.02) = 1.901% kept
HB THR 14 - HB2 GLU- 36 8.333% * 1.5113% (0.16 1.00 0.67 0.82) = 1.511% kept
HA1 GLY 76 - HB2 GLU- 36 8.333% * 0.2584% (0.90 1.00 0.02 0.02) = 0.258%
HA THR 2 - HB2 GLU- 36 8.333% * 0.2567% (0.90 1.00 0.02 0.02) = 0.257%
HA LYS+ 118 - HB2 GLU- 36 8.333% * 0.2456% (0.14 1.00 0.12 0.02) = 0.246%
HA THR 85 - HB2 GLU- 36 8.333% * 0.2391% (0.84 1.00 0.02 0.02) = 0.239%
HB THR 2 - HB2 GLU- 36 8.333% * 0.1466% (0.51 1.00 0.02 0.02) = 0.147%
HA LYS+ 99 - HB2 GLU- 36 8.333% * 0.1466% (0.51 1.00 0.02 0.02) = 0.147%
HB THR 85 - HB2 GLU- 36 8.333% * 0.0646% (0.23 1.00 0.02 0.02) = 0.065%
HA ALA 116 - HB2 GLU- 36 8.333% * 0.0400% (0.14 1.00 0.02 0.02) = 0.040%
Peak 1817 (1.75, 2.76, 37.66 ppm):
9 chemical-shift based assignments, quality = 0.931, support = 4.26, residual support = 14.4:
T QB ARG+ 78 - HG2 GLU- 36 11.111% * 72.8089% (0.98 10.00 4.59 9.80) = 72.809% kept
HB2 LEU 37 - HG2 GLU- 36 11.111% * 14.6053% (0.75 1.00 5.24 49.08) = 14.605% kept
QD1 LEU 71 - HG2 GLU- 36 11.111% * 5.5970% (0.96 1.00 1.57 1.16) = 5.597% kept
HB3 LEU 71 - HG2 GLU- 36 11.111% * 4.5221% (0.93 1.00 1.31 1.16) = 4.522% kept
QB LYS+ 109 - HG2 GLU- 36 11.111% * 1.5654% (0.97 1.00 0.43 0.02) = 1.565% kept
HD2 LYS+ 34 - HG2 GLU- 36 11.111% * 0.7340% (0.90 1.00 0.22 7.90) = 0.734%
T HB3 LYS+ 66 - HG2 GLU- 36 11.111% * 0.1278% (0.17 10.00 0.02 0.02) = 0.128%
HB2 LEU 61 - HG2 GLU- 36 11.111% * 0.0249% (0.33 1.00 0.02 0.02) = 0.025%
HD2 LYS+ 20 - HG2 GLU- 36 11.111% * 0.0144% (0.19 1.00 0.02 0.02) = 0.014%
Peak 1818 (1.75, 2.20, 37.66 ppm):
8 chemical-shift based assignments, quality = 0.904, support = 2.57, residual support = 25.5:
HB2 LEU 37 - HG3 GLU- 36 12.500% * 47.9386% (0.90 4.00 49.08) = 47.939% kept
QB ARG+ 78 - HG3 GLU- 36 12.500% * 16.8506% (0.90 1.41 9.80) = 16.851% kept
HB3 LEU 71 - HG3 GLU- 36 12.500% * 16.6627% (0.98 1.28 1.16) = 16.663% kept
QD1 LEU 71 - HG3 GLU- 36 12.500% * 14.8275% (0.85 1.32 1.16) = 14.827% kept
QB LYS+ 109 - HG3 GLU- 36 12.500% * 3.3647% (0.88 0.29 0.02) = 3.365% kept
HD2 LYS+ 34 - HG3 GLU- 36 12.500% * 0.2591% (0.98 0.02 7.90) = 0.259%
HB2 LEU 61 - HG3 GLU- 36 12.500% * 0.0514% (0.19 0.02 0.02) = 0.051%
HD2 LYS+ 33 - HG3 GLU- 36 12.500% * 0.0455% (0.17 0.02 1.71) = 0.045%
Peak 1819 (0.99, 2.20, 37.66 ppm):
7 chemical-shift based assignments, quality = 0.873, support = 4.82, residual support = 32.9:
T QG2 THR 41 - HG3 GLU- 36 14.286% * 70.4879% (0.93 10.00 5.09 41.85) = 70.488% kept
QG2 THR 10 - HG3 GLU- 36 14.286% * 12.9512% (0.97 1.00 3.51 10.59) = 12.951% kept
QG2 VAL 43 - HG3 GLU- 36 14.286% * 12.1340% (0.55 1.00 5.75 12.44) = 12.134% kept
QG1 VAL 43 - HG3 GLU- 36 14.286% * 4.3508% (0.63 1.00 1.81 12.44) = 4.351% kept
QG1 VAL 38 - HG3 GLU- 36 14.286% * 0.0392% (0.52 1.00 0.02 8.58) = 0.039%
QG2 THR 106 - HG3 GLU- 36 14.286% * 0.0254% (0.33 1.00 0.02 0.02) = 0.025%
QG2 THR 62 - HG3 GLU- 36 14.286% * 0.0115% (0.15 1.00 0.02 0.02) = 0.011%
Peak 1820 (0.98, 2.76, 37.66 ppm):
6 chemical-shift based assignments, quality = 0.865, support = 5.7, residual support = 23.6:
QG2 THR 41 - HG2 GLU- 36 16.667% * 39.9270% (0.98 7.01 41.85) = 39.927% kept
QG2 VAL 43 - HG2 GLU- 36 16.667% * 26.4961% (0.75 6.08 12.44) = 26.496% kept
QG2 THR 10 - HG2 GLU- 36 16.667% * 24.6736% (0.97 4.38 10.59) = 24.674% kept
QG1 VAL 43 - HG2 GLU- 36 16.667% * 6.8830% (0.44 2.69 12.44) = 6.883% kept
QG1 VAL 38 - HG2 GLU- 36 16.667% * 1.9978% (0.33 1.03 8.58) = 1.998% kept
QG2 THR 106 - HG2 GLU- 36 16.667% * 0.0226% (0.19 0.02 0.02) = 0.023%
Peak 1821 (7.33, 3.94, 61.28 ppm):
5 chemical-shift based assignments, quality = 0.578, support = 6.44, residual support = 25.6:
HN THR 41 - HA GLU- 36 20.000% * 53.7994% (0.68 7.46 41.85) = 53.799% kept
HN VAL 38 - HA GLU- 36 20.000% * 33.1489% (0.47 6.56 8.58) = 33.149% kept
HN THR 14 - HA GLU- 36 20.000% * 8.1823% (0.61 1.25 0.82) = 8.182% kept
HD22 ASN 12 - HA GLU- 36 20.000% * 4.8420% (0.14 3.13 3.14) = 4.842% kept
QE PHE 16 - HA GLU- 36 20.000% * 0.0274% (0.13 0.02 0.10) = 0.027%
Peak 1822 (7.76, 3.94, 61.28 ppm):
3 chemical-shift based assignments, quality = 0.504, support = 6.95, residual support = 113.9:
O HN GLU- 36 - HA GLU- 36 33.333% * 81.3867% (0.59 10.0 7.15 130.47) = 81.387% kept
O HN LEU 37 - HA GLU- 36 33.333% * 15.6825% (0.11 10.0 6.99 49.08) = 15.682% kept
HN SER 45 - HA GLU- 36 33.333% * 2.9308% (0.33 1.0 1.29 0.02) = 2.931% kept
Peak 1823 (7.87, 3.94, 61.28 ppm):
3 chemical-shift based assignments, quality = 0.604, support = 2.99, residual support = 3.77:
HN GLY 40 - HA GLU- 36 33.333% * 98.8649% (0.61 3.02 3.81) = 98.865% kept
HN LYS+ 118 - HA GLU- 36 33.333% * 0.7837% (0.73 0.02 0.02) = 0.784%
HN VAL 97 - HA GLU- 36 33.333% * 0.3514% (0.33 0.02 0.02) = 0.351%
Peak 1824 (8.03, 3.94, 61.28 ppm):
6 chemical-shift based assignments, quality = 0.523, support = 3.67, residual support = 23.3:
HN ASP- 44 - HA GLU- 36 16.667% * 57.5571% (0.73 2.75 5.31) = 57.557% kept
HN LEU 35 - HA GLU- 36 16.667% * 32.7653% (0.18 6.27 61.87) = 32.765% kept
HN LYS+ 92 - HA GLU- 36 16.667% * 5.6253% (0.61 0.32 0.02) = 5.625% kept
HN PHE 91 - HA GLU- 36 16.667% * 2.2269% (0.14 0.54 0.02) = 2.227% kept
HN VAL 114 - HA GLU- 36 16.667% * 1.7320% (0.27 0.22 0.02) = 1.732% kept
HN LYS+ 109 - HA GLU- 36 16.667% * 0.0933% (0.16 0.02 0.02) = 0.093%
Peak 1825 (8.30, 3.94, 61.28 ppm):
6 chemical-shift based assignments, quality = 0.484, support = 3.91, residual support = 4.14:
HN VAL 39 - HA GLU- 36 16.667% * 61.9087% (0.50 5.47 6.32) = 61.909% kept
HN LEU 28 - HA GLU- 36 16.667% * 15.2346% (0.44 1.53 0.73) = 15.235% kept
HN GLN 56 - HA GLU- 36 16.667% * 13.4429% (0.33 1.82 0.76) = 13.443% kept
HN MET 102 - HA GLU- 36 16.667% * 8.6911% (0.71 0.55 0.21) = 8.691% kept
HN SER 103 - HA GLU- 36 16.667% * 0.6210% (0.30 0.09 0.02) = 0.621%
HN ASP- 55 - HA GLU- 36 16.667% * 0.1016% (0.23 0.02 0.02) = 0.102%
Peak 1826 (7.33, 2.17, 30.22 ppm):
5 chemical-shift based assignments, quality = 0.79, support = 5.92, residual support = 23.9:
HN THR 41 - HB2 GLU- 36 20.000% * 48.7870% (0.90 6.73 41.85) = 48.787% kept
HN VAL 38 - HB2 GLU- 36 20.000% * 38.2231% (0.76 6.29 8.58) = 38.223% kept
HN THR 14 - HB2 GLU- 36 20.000% * 7.2351% (0.59 1.54 0.82) = 7.235% kept
HD22 ASN 12 - HB2 GLU- 36 20.000% * 5.5718% (0.31 2.25 3.14) = 5.572% kept
QE PHE 16 - HB2 GLU- 36 20.000% * 0.1830% (0.28 0.08 0.10) = 0.183%
Peak 1827 (7.77, 2.17, 30.22 ppm):
3 chemical-shift based assignments, quality = 0.794, support = 6.58, residual support = 118.7:
O HN GLU- 36 - HB2 GLU- 36 33.333% * 87.7226% (0.86 10.0 6.78 130.47) = 87.723% kept
HN LEU 37 - HB2 GLU- 36 33.333% * 8.6970% (0.25 1.0 6.75 49.08) = 8.697% kept
HN SER 45 - HB2 GLU- 36 33.333% * 3.5803% (0.59 1.0 1.19 0.02) = 3.580% kept
Peak 1828 (8.04, 2.17, 30.22 ppm):
5 chemical-shift based assignments, quality = 0.629, support = 3.76, residual support = 29.0:
HN ASP- 44 - HB2 GLU- 36 20.000% * 47.0683% (0.86 2.73 5.31) = 47.068% kept
HN LEU 35 - HB2 GLU- 36 20.000% * 42.7651% (0.37 5.71 61.87) = 42.765% kept
HN LYS+ 92 - HB2 GLU- 36 20.000% * 5.6659% (0.87 0.32 0.02) = 5.666% kept
HN PHE 91 - HB2 GLU- 36 20.000% * 2.8759% (0.31 0.46 0.02) = 2.876% kept
HN VAL 114 - HB2 GLU- 36 20.000% * 1.6249% (0.51 0.16 0.02) = 1.625% kept
Peak 1829 (8.33, 2.17, 30.22 ppm):
10 chemical-shift based assignments, quality = 0.595, support = 2.66, residual support = 3.5:
HN VAL 39 - HB2 GLU- 36 10.000% * 51.0579% (0.55 4.21 6.32) = 51.058% kept
HN GLN 56 - HB2 GLU- 36 10.000% * 22.8754% (0.76 1.37 0.76) = 22.875% kept
HN LEU 28 - HB2 GLU- 36 10.000% * 13.4550% (0.62 0.98 0.73) = 13.455% kept
HN THR 11 - HB2 GLU- 36 10.000% * 6.7331% (0.34 0.90 0.02) = 6.733% kept
HN GLU- 101 - HB2 GLU- 36 10.000% * 2.6956% (0.87 0.14 0.02) = 2.696% kept
HN ASN 88 - HB2 GLU- 36 10.000% * 1.8150% (0.62 0.13 0.02) = 1.815% kept
HN ASP- 112 - HB2 GLU- 36 10.000% * 0.3863% (0.87 0.02 0.02) = 0.386%
HN ASP- 83 - HB2 GLU- 36 10.000% * 0.3863% (0.87 0.02 0.02) = 0.386%
HN GLU- 3 - HB2 GLU- 36 10.000% * 0.3205% (0.73 0.02 0.02) = 0.321%
HN ASP- 105 - HB2 GLU- 36 10.000% * 0.2749% (0.62 0.02 0.02) = 0.275%
Peak 1830 (7.33, 1.97, 30.22 ppm):
5 chemical-shift based assignments, quality = 0.726, support = 6.46, residual support = 26.1:
HN THR 41 - HB3 GLU- 36 20.000% * 55.0825% (0.84 7.42 41.85) = 55.082% kept
HN VAL 38 - HB3 GLU- 36 20.000% * 34.0199% (0.59 6.54 8.58) = 34.020% kept
HN THR 14 - HB3 GLU- 36 20.000% * 8.0416% (0.76 1.20 0.82) = 8.042% kept
HD22 ASN 12 - HB3 GLU- 36 20.000% * 2.8278% (0.18 1.78 3.14) = 2.828% kept
QE PHE 16 - HB3 GLU- 36 20.000% * 0.0282% (0.16 0.02 0.10) = 0.028%
Peak 1831 (7.78, 1.97, 30.22 ppm):
3 chemical-shift based assignments, quality = 0.836, support = 6.78, residual support = 115.1:
O HN GLU- 36 - HB3 GLU- 36 33.333% * 83.0052% (0.90 10.0 6.98 130.47) = 83.005% kept
HN LEU 37 - HB3 GLU- 36 33.333% * 13.9482% (0.44 1.0 6.89 49.08) = 13.948% kept
HN SER 45 - HB3 GLU- 36 33.333% * 3.0466% (0.79 1.0 0.84 0.02) = 3.047% kept
Peak 1832 (8.33, 1.97, 30.22 ppm):
11 chemical-shift based assignments, quality = 0.755, support = 2.73, residual support = 3.6:
HN VAL 39 - HB3 GLU- 36 9.091% * 52.6274% (0.76 4.19 6.32) = 52.627% kept
HN GLN 56 - HB3 GLU- 36 9.091% * 21.2068% (0.89 1.44 0.76) = 21.207% kept
HN LEU 28 - HB3 GLU- 36 9.091% * 14.4632% (0.81 1.07 0.73) = 14.463% kept
HN GLU- 101 - HB3 GLU- 36 9.091% * 5.8022% (0.73 0.48 0.02) = 5.802% kept
HN MET 102 - HB3 GLU- 36 9.091% * 3.3081% (0.20 0.99 0.21) = 3.308% kept
HN THR 11 - HB3 GLU- 36 9.091% * 1.1516% (0.18 0.39 0.02) = 1.152% kept
HN ASN 88 - HB3 GLU- 36 9.091% * 0.6540% (0.41 0.10 0.02) = 0.654%
HN ASP- 112 - HB3 GLU- 36 9.091% * 0.2408% (0.73 0.02 0.02) = 0.241%
HN ASP- 83 - HB3 GLU- 36 9.091% * 0.2408% (0.73 0.02 0.02) = 0.241%
HN GLU- 3 - HB3 GLU- 36 9.091% * 0.1703% (0.51 0.02 0.02) = 0.170%
HN ASP- 105 - HB3 GLU- 36 9.091% * 0.1348% (0.41 0.02 0.02) = 0.135%
Peak 1833 (7.77, 2.76, 37.66 ppm):
3 chemical-shift based assignments, quality = 0.795, support = 6.86, residual support = 111.5:
HN GLU- 36 - HG2 GLU- 36 33.333% * 78.4145% (0.93 7.31 130.47) = 78.415% kept
HN LEU 37 - HG2 GLU- 36 33.333% * 18.7460% (0.27 5.95 49.08) = 18.746% kept
HN SER 45 - HG2 GLU- 36 33.333% * 2.8395% (0.63 0.39 0.02) = 2.839% kept
Peak 1834 (7.77, 2.20, 37.66 ppm):
3 chemical-shift based assignments, quality = 0.778, support = 6.13, residual support = 107.7:
HN GLU- 36 - HG3 GLU- 36 33.333% * 74.8069% (0.93 6.48 130.47) = 74.807% kept
HN LEU 37 - HG3 GLU- 36 33.333% * 20.6242% (0.27 6.08 49.08) = 20.624% kept
HN SER 45 - HG3 GLU- 36 33.333% * 4.5689% (0.63 0.58 0.02) = 4.569% kept
Peak 1835 (7.80, 4.17, 57.08 ppm):
9 chemical-shift based assignments, quality = 0.748, support = 6.66, residual support = 131.5:
O HN LEU 37 - HA LEU 37 11.111% * 82.2096% (0.81 10.0 7.33 154.87) = 82.210% kept
HN GLU- 36 - HA LEU 37 11.111% * 8.3098% (0.26 1.0 6.32 49.08) = 8.310% kept
HN LEU 37 - HA GLU- 89 11.111% * 5.2272% (0.93 1.0 1.10 1.03) = 5.227% kept
HN GLU- 36 - HA GLU- 89 11.111% * 2.6605% (0.30 1.0 1.75 0.98) = 2.660% kept
HN LEU 37 - HA GLU- 98 11.111% * 1.2123% (0.71 1.0 0.33 0.38) = 1.212% kept
HN SER 45 - HA LEU 37 11.111% * 0.2448% (0.54 1.0 0.09 0.02) = 0.245%
HN SER 45 - HA GLU- 89 11.111% * 0.0637% (0.62 1.0 0.02 0.02) = 0.064%
HN SER 45 - HA GLU- 98 11.111% * 0.0488% (0.48 1.0 0.02 0.02) = 0.049%
HN GLU- 36 - HA GLU- 98 11.111% * 0.0233% (0.23 1.0 0.02 0.02) = 0.023%
Peak 1836 (7.34, 4.17, 57.08 ppm):
15 chemical-shift based assignments, quality = 0.784, support = 6.09, residual support = 40.4:
O HN VAL 38 - HA LEU 37 6.667% * 65.3934% (0.82 10.0 7.30 57.67) = 65.393% kept
HN THR 41 - HA LEU 37 6.667% * 19.2712% (0.79 1.0 6.11 13.41) = 19.271% kept
HN THR 41 - HA GLU- 89 6.667% * 3.2802% (0.91 1.0 0.90 0.02) = 3.280% kept
HD22 ASN 12 - HA LEU 37 6.667% * 2.7302% (0.47 1.0 1.45 2.26) = 2.730% kept
HN THR 41 - HA GLU- 98 6.667% * 2.5931% (0.70 1.0 0.93 0.02) = 2.593% kept
HD22 ASN 12 - HA GLU- 89 6.667% * 2.1918% (0.55 1.0 1.00 1.63) = 2.192% kept
HN VAL 38 - HA GLU- 89 6.667% * 2.1062% (0.95 1.0 0.56 0.02) = 2.106% kept
HN THR 14 - HA LEU 37 6.667% * 1.3854% (0.34 1.0 1.01 0.34) = 1.385% kept
HN VAL 38 - HA GLU- 98 6.667% * 0.7450% (0.72 1.0 0.26 0.02) = 0.745%
QE PHE 16 - HA LEU 37 6.667% * 0.1423% (0.44 1.0 0.08 0.02) = 0.142%
QE PHE 16 - HA GLU- 89 6.667% * 0.0406% (0.51 1.0 0.02 0.02) = 0.041%
HD22 ASN 12 - HA GLU- 98 6.667% * 0.0335% (0.42 1.0 0.02 0.02) = 0.033%
HN THR 14 - HA GLU- 89 6.667% * 0.0317% (0.40 1.0 0.02 0.02) = 0.032%
QE PHE 16 - HA GLU- 98 6.667% * 0.0311% (0.39 1.0 0.02 0.02) = 0.031%
HN THR 14 - HA GLU- 98 6.667% * 0.0243% (0.30 1.0 0.02 0.02) = 0.024%
Peak 1837 (7.34, 1.74, 41.87 ppm):
5 chemical-shift based assignments, quality = 0.724, support = 6.57, residual support = 37.6:
HN VAL 38 - HB2 LEU 37 20.000% * 57.1242% (0.80 7.90 57.67) = 57.124% kept
HN THR 41 - HB2 LEU 37 20.000% * 33.8835% (0.65 5.80 13.41) = 33.883% kept
HD22 ASN 12 - HB2 LEU 37 20.000% * 6.9231% (0.62 1.24 2.26) = 6.923% kept
HN THR 14 - HB2 LEU 37 20.000% * 1.4821% (0.20 0.81 0.34) = 1.482% kept
QE PHE 16 - HB2 LEU 37 20.000% * 0.5871% (0.59 0.11 0.02) = 0.587%
Peak 1838 (7.79, 1.74, 41.87 ppm):
3 chemical-shift based assignments, quality = 0.693, support = 7.12, residual support = 132.9:
O HN LEU 37 - HB2 LEU 37 33.333% * 79.5719% (0.73 10.0 7.44 154.87) = 79.572% kept
HN GLU- 36 - HB2 LEU 37 33.333% * 19.6651% (0.59 1.0 6.10 49.08) = 19.665% kept
HN SER 45 - HB2 LEU 37 33.333% * 0.7629% (0.79 1.0 0.18 0.02) = 0.763%
Peak 1839 (7.34, 1.60, 41.87 ppm):
10 chemical-shift based assignments, quality = 0.745, support = 5.49, residual support = 38.6:
HN VAL 38 - HB3 LEU 37 10.000% * 59.5485% (0.79 7.11 57.67) = 59.548% kept
HN THR 41 - HB3 LEU 37 10.000% * 30.3018% (0.77 3.75 13.41) = 30.302% kept
HD22 ASN 12 - HB3 LEU 37 10.000% * 6.9042% (0.46 1.43 2.26) = 6.904% kept
HN THR 14 - HB3 LEU 37 10.000% * 2.7495% (0.33 0.78 0.34) = 2.749% kept
QE PHE 16 - HB3 LEU 37 10.000% * 0.3646% (0.43 0.08 0.02) = 0.365%
HN VAL 38 - HB2 LEU 57 10.000% * 0.0376% (0.18 0.02 0.02) = 0.038%
HN THR 41 - HB2 LEU 57 10.000% * 0.0363% (0.17 0.02 0.02) = 0.036%
HD22 ASN 12 - HB2 LEU 57 10.000% * 0.0217% (0.10 0.02 0.02) = 0.022%
QE PHE 16 - HB2 LEU 57 10.000% * 0.0202% (0.10 0.02 0.02) = 0.020%
HN THR 14 - HB2 LEU 57 10.000% * 0.0158% (0.07 0.02 0.02) = 0.016%
Peak 1840 (7.79, 1.60, 41.87 ppm):
6 chemical-shift based assignments, quality = 0.697, support = 6.49, residual support = 134.0:
O HN LEU 37 - HB3 LEU 37 16.667% * 80.5215% (0.73 10.0 6.68 154.87) = 80.521% kept
HN GLU- 36 - HB3 LEU 37 16.667% * 19.0352% (0.59 1.0 5.84 49.08) = 19.035% kept
HN SER 45 - HB3 LEU 37 16.667% * 0.3909% (0.79 1.0 0.09 0.02) = 0.391%
HN SER 45 - HB2 LEU 57 16.667% * 0.0197% (0.18 1.0 0.02 0.02) = 0.020%
HN LEU 37 - HB2 LEU 57 16.667% * 0.0180% (0.16 1.0 0.02 0.02) = 0.018%
HN GLU- 36 - HB2 LEU 57 16.667% * 0.0146% (0.13 1.0 0.02 0.02) = 0.015%
Peak 1841 (7.34, 1.72, 27.63 ppm):
5 chemical-shift based assignments, quality = 0.916, support = 5.96, residual support = 40.2:
HN VAL 38 - HG LEU 37 20.000% * 63.2211% (0.97 7.79 57.67) = 63.221% kept
HN THR 41 - HG LEU 37 20.000% * 26.8732% (0.94 3.43 13.41) = 26.873% kept
HD22 ASN 12 - HG LEU 37 20.000% * 6.4258% (0.56 1.37 2.26) = 6.426% kept
HN THR 14 - HG LEU 37 20.000% * 2.7023% (0.41 0.79 0.34) = 2.702% kept
QE PHE 16 - HG LEU 37 20.000% * 0.7774% (0.52 0.18 0.02) = 0.777%
Peak 1842 (7.79, 1.72, 27.63 ppm):
3 chemical-shift based assignments, quality = 0.864, support = 6.33, residual support = 127.7:
HN LEU 37 - HG LEU 37 33.333% * 74.7068% (0.99 7.05 154.87) = 74.707% kept
HN GLU- 36 - HG LEU 37 33.333% * 24.4696% (0.52 4.35 49.08) = 24.470% kept
HN SER 45 - HG LEU 37 33.333% * 0.8236% (0.86 0.09 0.02) = 0.824%
Peak 1843 (7.33, 0.93, 25.04 ppm):
5 chemical-shift based assignments, quality = 0.607, support = 5.68, residual support = 35.2:
HN VAL 38 - QD1 LEU 37 20.000% * 52.7156% (0.53 8.01 57.67) = 52.716% kept
HN THR 41 - QD1 LEU 37 20.000% * 35.2800% (0.75 3.75 13.41) = 35.280% kept
HN THR 14 - QD1 LEU 37 20.000% * 9.0558% (0.68 1.07 0.34) = 9.056% kept
HD22 ASN 12 - QD1 LEU 37 20.000% * 2.8041% (0.16 1.39 2.26) = 2.804% kept
QE PHE 16 - QD1 LEU 37 20.000% * 0.1445% (0.14 0.08 0.02) = 0.144%
Peak 1844 (7.78, 0.93, 25.04 ppm):
3 chemical-shift based assignments, quality = 0.646, support = 5.86, residual support = 102.1:
HN LEU 37 - QD1 LEU 37 33.333% * 50.5212% (0.56 6.87 154.87) = 50.521% kept
HN GLU- 36 - QD1 LEU 37 33.333% * 48.5472% (0.75 4.92 49.08) = 48.547% kept
HN SER 45 - QD1 LEU 37 33.333% * 0.9316% (0.80 0.09 0.02) = 0.932%
Peak 1845 (7.33, 0.86, 23.43 ppm):
5 chemical-shift based assignments, quality = 0.112, support = 4.91, residual support = 35.4:
HN VAL 38 - QD2 LEU 37 20.000% * 52.8741% (0.10 6.87 57.67) = 52.874% kept
HN THR 41 - QD2 LEU 37 20.000% * 35.6211% (0.14 3.25 13.41) = 35.621% kept
HN THR 14 - QD2 LEU 37 20.000% * 7.6272% (0.13 0.77 0.34) = 7.627% kept
HD22 ASN 12 - QD2 LEU 37 20.000% * 3.7088% (0.03 1.58 2.26) = 3.709% kept
QE PHE 16 - QD2 LEU 37 20.000% * 0.1688% (0.03 0.08 0.02) = 0.169%
Peak 1846 (7.79, 0.86, 23.43 ppm):
3 chemical-shift based assignments, quality = 0.125, support = 5.96, residual support = 117.4:
HN LEU 37 - QD2 LEU 37 33.333% * 64.9835% (0.14 6.85 154.87) = 64.983% kept
HN GLU- 36 - QD2 LEU 37 33.333% * 34.0950% (0.11 4.44 49.08) = 34.095% kept
HN SER 45 - QD2 LEU 37 33.333% * 0.9215% (0.15 0.09 0.02) = 0.921%
Peak 1847 (8.30, 0.86, 23.43 ppm):
6 chemical-shift based assignments, quality = 0.103, support = 2.16, residual support = 8.22:
HN VAL 39 - QD2 LEU 37 16.667% * 70.3512% (0.10 2.90 11.54) = 70.351% kept
HN LEU 28 - QD2 LEU 37 16.667% * 11.2590% (0.09 0.53 0.67) = 11.259% kept
HN MET 102 - QD2 LEU 37 16.667% * 10.5073% (0.15 0.31 0.02) = 10.507% kept
HN GLN 56 - QD2 LEU 37 16.667% * 7.3736% (0.07 0.47 0.30) = 7.374% kept
HN SER 103 - QD2 LEU 37 16.667% * 0.2907% (0.06 0.02 0.02) = 0.291%
HN ASP- 55 - QD2 LEU 37 16.667% * 0.2182% (0.05 0.02 0.14) = 0.218%
Peak 1848 (1.61, 0.93, 25.04 ppm):
13 chemical-shift based assignments, quality = 0.78, support = 5.95, residual support = 151.2:
O T HB3 LEU 37 - QD1 LEU 37 7.692% * 97.6142% (0.80 10.0 10.00 6.09 154.87) = 97.614% kept
HB3 LYS+ 58 - QD1 LEU 37 7.692% * 1.1713% (0.25 1.0 1.00 0.76 0.12) = 1.171% kept
T HB VAL 73 - QD1 LEU 37 7.692% * 0.5239% (0.43 1.0 10.00 0.02 0.02) = 0.524%
T HB2 LEU 57 - QD1 LEU 37 7.692% * 0.3397% (0.28 1.0 10.00 0.02 0.02) = 0.340%
QD LYS+ 66 - QD1 LEU 37 7.692% * 0.0797% (0.65 1.0 1.00 0.02 0.02) = 0.080%
HB3 GLN 49 - QD1 LEU 37 7.692% * 0.0761% (0.62 1.0 1.00 0.02 0.02) = 0.076%
HD3 LYS+ 33 - QD1 LEU 37 7.692% * 0.0485% (0.40 1.0 1.00 0.02 0.02) = 0.048%
HD3 LYS+ 34 - QD1 LEU 37 7.692% * 0.0340% (0.28 1.0 1.00 0.02 0.02) = 0.034%
HG2 LYS+ 34 - QD1 LEU 37 7.692% * 0.0277% (0.23 1.0 1.00 0.02 0.02) = 0.028%
QB ARG+ 115 - QD1 LEU 37 7.692% * 0.0277% (0.23 1.0 1.00 0.02 0.02) = 0.028%
HG2 ARG+ 47 - QD1 LEU 37 7.692% * 0.0222% (0.18 1.0 1.00 0.02 0.02) = 0.022%
QD LYS+ 58 - QD1 LEU 37 7.692% * 0.0197% (0.16 1.0 1.00 0.02 0.12) = 0.020%
HB2 ARG+ 47 - QD1 LEU 37 7.692% * 0.0154% (0.13 1.0 1.00 0.02 0.02) = 0.015%
Peak 1849 (1.73, 0.93, 25.04 ppm):
13 chemical-shift based assignments, quality = 0.592, support = 6.22, residual support = 154.3:
O T HG LEU 37 - QD1 LEU 37 7.692% * 55.1197% (0.65 10.0 10.00 5.94 154.87) = 55.120% kept
O T HB2 LEU 37 - QD1 LEU 37 7.692% * 44.5305% (0.53 10.0 10.00 6.60 154.87) = 44.530% kept
HD2 LYS+ 33 - QD1 LEU 37 7.692% * 0.0597% (0.70 1.0 1.00 0.02 0.02) = 0.060%
QB LYS+ 119 - QD1 LEU 37 7.692% * 0.0473% (0.56 1.0 1.00 0.02 0.02) = 0.047%
QB LYS+ 120 - QD1 LEU 37 7.692% * 0.0473% (0.56 1.0 1.00 0.02 0.02) = 0.047%
QB LYS+ 92 - QD1 LEU 37 7.692% * 0.0362% (0.43 1.0 1.00 0.02 0.02) = 0.036%
HB VAL 4 - QD1 LEU 37 7.692% * 0.0309% (0.36 1.0 1.00 0.02 0.02) = 0.031%
HD2 LYS+ 34 - QD1 LEU 37 7.692% * 0.0309% (0.36 1.0 1.00 0.02 0.02) = 0.031%
QD LYS+ 109 - QD1 LEU 37 7.692% * 0.0283% (0.33 1.0 1.00 0.02 0.02) = 0.028%
HB3 LEU 71 - QD1 LEU 37 7.692% * 0.0283% (0.33 1.0 1.00 0.02 0.02) = 0.028%
QB ARG+ 78 - QD1 LEU 37 7.692% * 0.0153% (0.18 1.0 1.00 0.02 0.02) = 0.015%
QB LYS+ 109 - QD1 LEU 37 7.692% * 0.0136% (0.16 1.0 1.00 0.02 0.02) = 0.014%
QD1 LEU 71 - QD1 LEU 37 7.692% * 0.0121% (0.14 1.0 1.00 0.02 0.02) = 0.012%
Peak 1850 (1.61, 4.17, 57.08 ppm):
39 chemical-shift based assignments, quality = 0.826, support = 3.65, residual support = 81.0:
O T HB3 LEU 37 - HA LEU 37 2.564% * 52.0544% (0.82 10.0 10.00 6.20 154.87) = 52.054% kept
T HB3 LEU 37 - HA GLU- 89 2.564% * 31.9404% (0.95 1.0 10.00 1.06 1.03) = 31.940% kept
T HB3 LEU 37 - HA GLU- 98 2.564% * 13.5733% (0.72 1.0 10.00 0.59 0.38) = 13.573% kept
HB3 LYS+ 58 - HA LEU 37 2.564% * 0.7884% (0.26 1.0 1.00 0.96 0.12) = 0.788%
T HB2 LEU 57 - HA GLU- 89 2.564% * 0.2095% (0.33 1.0 10.00 0.02 0.02) = 0.209%
T HB2 LEU 57 - HA LEU 37 2.564% * 0.1811% (0.28 1.0 10.00 0.02 0.02) = 0.181%
T QB ARG+ 115 - HA GLU- 89 2.564% * 0.1708% (0.27 1.0 10.00 0.02 0.02) = 0.171%
T HB2 LEU 57 - HA GLU- 98 2.564% * 0.1605% (0.25 1.0 10.00 0.02 0.02) = 0.160%
T QB ARG+ 115 - HA LEU 37 2.564% * 0.1477% (0.23 1.0 10.00 0.02 0.02) = 0.148%
T QB ARG+ 115 - HA GLU- 98 2.564% * 0.1308% (0.21 1.0 10.00 0.02 0.02) = 0.131%
QD LYS+ 66 - HA GLU- 89 2.564% * 0.0492% (0.77 1.0 1.00 0.02 0.02) = 0.049%
HB3 GLN 49 - HA GLU- 89 2.564% * 0.0469% (0.74 1.0 1.00 0.02 0.02) = 0.047%
QD LYS+ 66 - HA LEU 37 2.564% * 0.0425% (0.67 1.0 1.00 0.02 0.02) = 0.043%
HB3 GLN 49 - HA LEU 37 2.564% * 0.0406% (0.64 1.0 1.00 0.02 0.02) = 0.041%
QD LYS+ 66 - HA GLU- 98 2.564% * 0.0377% (0.59 1.0 1.00 0.02 0.02) = 0.038%
HB3 GLN 49 - HA GLU- 98 2.564% * 0.0360% (0.56 1.0 1.00 0.02 0.02) = 0.036%
HB VAL 73 - HA GLU- 89 2.564% * 0.0323% (0.51 1.0 1.00 0.02 0.02) = 0.032%
HD3 LYS+ 33 - HA GLU- 89 2.564% * 0.0299% (0.47 1.0 1.00 0.02 0.02) = 0.030%
HB VAL 73 - HA LEU 37 2.564% * 0.0279% (0.44 1.0 1.00 0.02 0.02) = 0.028%
HD3 LYS+ 33 - HA LEU 37 2.564% * 0.0258% (0.41 1.0 1.00 0.02 0.02) = 0.026%
HB VAL 73 - HA GLU- 98 2.564% * 0.0248% (0.39 1.0 1.00 0.02 0.02) = 0.025%
HD3 LYS+ 33 - HA GLU- 98 2.564% * 0.0229% (0.36 1.0 1.00 0.02 0.02) = 0.023%
HD3 LYS+ 34 - HA GLU- 89 2.564% * 0.0209% (0.33 1.0 1.00 0.02 0.02) = 0.021%
HB3 LYS+ 58 - HA GLU- 89 2.564% * 0.0191% (0.30 1.0 1.00 0.02 0.02) = 0.019%
HD3 LYS+ 34 - HA LEU 37 2.564% * 0.0181% (0.28 1.0 1.00 0.02 0.02) = 0.018%
HG2 LYS+ 34 - HA GLU- 89 2.564% * 0.0171% (0.27 1.0 1.00 0.02 0.02) = 0.017%
HD3 LYS+ 34 - HA GLU- 98 2.564% * 0.0160% (0.25 1.0 1.00 0.02 0.02) = 0.016%
HG2 LYS+ 34 - HA LEU 37 2.564% * 0.0148% (0.23 1.0 1.00 0.02 0.02) = 0.015%
HB3 LYS+ 58 - HA GLU- 98 2.564% * 0.0146% (0.23 1.0 1.00 0.02 0.02) = 0.015%
HG2 ARG+ 47 - HA GLU- 89 2.564% * 0.0137% (0.21 1.0 1.00 0.02 0.02) = 0.014%
HG2 LYS+ 34 - HA GLU- 98 2.564% * 0.0131% (0.21 1.0 1.00 0.02 0.02) = 0.013%
QD LYS+ 58 - HA GLU- 89 2.564% * 0.0122% (0.19 1.0 1.00 0.02 0.02) = 0.012%
HG2 ARG+ 47 - HA LEU 37 2.564% * 0.0118% (0.19 1.0 1.00 0.02 0.02) = 0.012%
QD LYS+ 58 - HA LEU 37 2.564% * 0.0105% (0.17 1.0 1.00 0.02 0.12) = 0.011%
HG2 ARG+ 47 - HA GLU- 98 2.564% * 0.0105% (0.16 1.0 1.00 0.02 0.02) = 0.010%
HB2 ARG+ 47 - HA GLU- 89 2.564% * 0.0095% (0.15 1.0 1.00 0.02 0.02) = 0.009%
QD LYS+ 58 - HA GLU- 98 2.564% * 0.0093% (0.15 1.0 1.00 0.02 0.02) = 0.009%
HB2 ARG+ 47 - HA LEU 37 2.564% * 0.0082% (0.13 1.0 1.00 0.02 0.02) = 0.008%
HB2 ARG+ 47 - HA GLU- 98 2.564% * 0.0073% (0.11 1.0 1.00 0.02 0.02) = 0.007%
Peak 1851 (1.75, 4.17, 57.08 ppm):
27 chemical-shift based assignments, quality = 0.764, support = 4.22, residual support = 88.2:
O T HB2 LEU 37 - HA LEU 37 3.704% * 47.1873% (0.82 10.0 10.00 6.88 154.87) = 47.187% kept
T HB2 LEU 37 - HA GLU- 89 3.704% * 27.3277% (0.95 1.0 10.00 1.00 1.03) = 27.328% kept
T HB2 LEU 37 - HA GLU- 98 3.704% * 11.4297% (0.72 1.0 10.00 0.55 0.38) = 11.430% kept
O T HG LEU 37 - HA LEU 37 3.704% * 9.5269% (0.17 10.0 10.00 6.46 154.87) = 9.527% kept
HB3 LEU 71 - HA LEU 37 3.704% * 1.6861% (0.82 1.0 1.00 0.71 0.02) = 1.686% kept
QB ARG+ 78 - HA LEU 37 3.704% * 1.1107% (0.70 1.0 1.00 0.55 0.02) = 1.111% kept
QD1 LEU 71 - HA LEU 37 3.704% * 0.5568% (0.64 1.0 1.00 0.30 0.02) = 0.557%
HD2 LYS+ 34 - HA LEU 37 3.704% * 0.2841% (0.83 1.0 1.00 0.12 0.02) = 0.284%
QB LYS+ 109 - HA LEU 37 3.704% * 0.2101% (0.67 1.0 1.00 0.11 0.02) = 0.210%
T HG LEU 37 - HA GLU- 89 3.704% * 0.1102% (0.19 1.0 10.00 0.02 1.03) = 0.110%
T HG LEU 37 - HA GLU- 98 3.704% * 0.0844% (0.15 1.0 10.00 0.02 0.38) = 0.084%
HD2 LYS+ 34 - HA GLU- 89 3.704% * 0.0552% (0.96 1.0 1.00 0.02 0.02) = 0.055%
HB3 LEU 71 - HA GLU- 89 3.704% * 0.0546% (0.95 1.0 1.00 0.02 0.02) = 0.055%
QB ARG+ 78 - HA GLU- 89 3.704% * 0.0465% (0.81 1.0 1.00 0.02 0.02) = 0.047%
QB LYS+ 109 - HA GLU- 89 3.704% * 0.0446% (0.77 1.0 1.00 0.02 0.02) = 0.045%
QD1 LEU 71 - HA GLU- 89 3.704% * 0.0425% (0.74 1.0 1.00 0.02 0.02) = 0.043%
HD2 LYS+ 34 - HA GLU- 98 3.704% * 0.0423% (0.73 1.0 1.00 0.02 0.02) = 0.042%
HB3 LEU 71 - HA GLU- 98 3.704% * 0.0418% (0.72 1.0 1.00 0.02 0.02) = 0.042%
QB ARG+ 78 - HA GLU- 98 3.704% * 0.0356% (0.62 1.0 1.00 0.02 0.02) = 0.036%
QB LYS+ 109 - HA GLU- 98 3.704% * 0.0341% (0.59 1.0 1.00 0.02 0.02) = 0.034%
QD1 LEU 71 - HA GLU- 98 3.704% * 0.0326% (0.56 1.0 1.00 0.02 0.02) = 0.033%
HD2 LYS+ 33 - HA GLU- 89 3.704% * 0.0139% (0.24 1.0 1.00 0.02 0.02) = 0.014%
HD2 LYS+ 33 - HA LEU 37 3.704% * 0.0120% (0.21 1.0 1.00 0.02 0.02) = 0.012%
HD2 LYS+ 33 - HA GLU- 98 3.704% * 0.0106% (0.18 1.0 1.00 0.02 0.02) = 0.011%
HB2 LEU 61 - HA GLU- 89 3.704% * 0.0075% (0.13 1.0 1.00 0.02 0.02) = 0.008%
HB2 LEU 61 - HA LEU 37 3.704% * 0.0065% (0.11 1.0 1.00 0.02 0.02) = 0.007%
HB2 LEU 61 - HA GLU- 98 3.704% * 0.0058% (0.10 1.0 1.00 0.02 0.02) = 0.006%
Peak 1852 (2.16, 4.17, 57.08 ppm):
30 chemical-shift based assignments, quality = 0.652, support = 3.04, residual support = 22.3:
T HB2 GLU- 36 - HA LEU 37 3.333% * 42.9385% (0.72 1.0 10.00 5.38 49.08) = 42.939% kept
T HB2 GLU- 36 - HA GLU- 89 3.333% * 32.3152% (0.84 1.0 10.00 1.30 0.98) = 32.315% kept
O QG GLU- 98 - HA GLU- 98 3.333% * 15.2316% (0.36 10.0 1.00 1.43 4.18) = 15.232% kept
O QG GLU- 89 - HA GLU- 89 3.333% * 7.5015% (0.21 10.0 1.00 1.18 3.17) = 7.501% kept
HB2 LEU 68 - HA GLU- 89 3.333% * 0.8945% (0.30 1.0 1.00 1.01 3.18) = 0.894%
HB2 LEU 68 - HA LEU 37 3.333% * 0.3737% (0.26 1.0 1.00 0.49 0.55) = 0.374%
HB2 GLU- 36 - HA GLU- 98 3.333% * 0.3076% (0.64 1.0 1.00 0.16 0.02) = 0.308%
HB ILE 48 - HA GLU- 89 3.333% * 0.0567% (0.96 1.0 1.00 0.02 0.02) = 0.057%
HB ILE 48 - HA LEU 37 3.333% * 0.0491% (0.83 1.0 1.00 0.02 0.02) = 0.049%
HB ILE 48 - HA GLU- 98 3.333% * 0.0435% (0.73 1.0 1.00 0.02 0.02) = 0.043%
QG GLU- 98 - HA GLU- 89 3.333% * 0.0279% (0.47 1.0 1.00 0.02 0.02) = 0.028%
QG GLU- 98 - HA LEU 37 3.333% * 0.0241% (0.41 1.0 1.00 0.02 0.38) = 0.024%
QG GLU- 101 - HA GLU- 89 3.333% * 0.0235% (0.40 1.0 1.00 0.02 0.02) = 0.024%
QG GLU- 101 - HA LEU 37 3.333% * 0.0204% (0.34 1.0 1.00 0.02 0.02) = 0.020%
QG GLU- 101 - HA GLU- 98 3.333% * 0.0180% (0.30 1.0 1.00 0.02 0.02) = 0.018%
HG3 GLU- 19 - HA GLU- 89 3.333% * 0.0177% (0.30 1.0 1.00 0.02 0.02) = 0.018%
HG3 GLU- 19 - HA LEU 37 3.333% * 0.0153% (0.26 1.0 1.00 0.02 0.02) = 0.015%
HG3 GLU- 19 - HA GLU- 98 3.333% * 0.0135% (0.23 1.0 1.00 0.02 0.02) = 0.014%
HB2 LEU 68 - HA GLU- 98 3.333% * 0.0135% (0.23 1.0 1.00 0.02 0.02) = 0.014%
HG LEU 68 - HA GLU- 89 3.333% * 0.0127% (0.21 1.0 1.00 0.02 3.18) = 0.013%
HB2 MET 26 - HA GLU- 89 3.333% * 0.0127% (0.21 1.0 1.00 0.02 0.02) = 0.013%
HG LEU 68 - HA LEU 37 3.333% * 0.0110% (0.19 1.0 1.00 0.02 0.55) = 0.011%
HB2 MET 26 - HA LEU 37 3.333% * 0.0110% (0.19 1.0 1.00 0.02 0.02) = 0.011%
QG GLU- 89 - HA LEU 37 3.333% * 0.0110% (0.19 1.0 1.00 0.02 1.03) = 0.011%
HG2 GLU- 3 - HA GLU- 89 3.333% * 0.0100% (0.17 1.0 1.00 0.02 0.02) = 0.010%
HG LEU 68 - HA GLU- 98 3.333% * 0.0098% (0.16 1.0 1.00 0.02 0.02) = 0.010%
QG GLU- 89 - HA GLU- 98 3.333% * 0.0098% (0.16 1.0 1.00 0.02 0.02) = 0.010%
HB2 MET 26 - HA GLU- 98 3.333% * 0.0098% (0.16 1.0 1.00 0.02 0.02) = 0.010%
HG2 GLU- 3 - HA LEU 37 3.333% * 0.0087% (0.15 1.0 1.00 0.02 0.02) = 0.009%
HG2 GLU- 3 - HA GLU- 98 3.333% * 0.0077% (0.13 1.0 1.00 0.02 0.02) = 0.008%
Peak 1853 (1.72, 3.88, 22.78 ppm):
20 chemical-shift based assignments, quality = 0.5, support = 3.34, residual support = 41.8:
HG LEU 37 - HA VAL 38 5.000% * 49.7897% (0.80 1.00 3.82 57.67) = 49.790% kept
HB2 LEU 37 - HA VAL 38 5.000% * 22.1860% (0.25 1.00 5.50 57.67) = 22.186% kept
T HB3 LEU 71 - HA VAL 38 5.000% * 20.6504% (0.12 10.00 1.02 1.60) = 20.650% kept
T HD2 LYS+ 33 - HA VAL 38 5.000% * 2.6091% (0.80 10.00 0.02 0.02) = 2.609% kept
T HB3 LEU 71 - HB3 SER 45 5.000% * 1.7541% (0.04 10.00 0.28 0.02) = 1.754% kept
T HD2 LYS+ 33 - HB3 SER 45 5.000% * 0.8098% (0.25 10.00 0.02 0.59) = 0.810%
T HD2 LYS+ 34 - HA VAL 38 5.000% * 0.4580% (0.14 10.00 0.02 0.12) = 0.458%
QB LYS+ 119 - HA VAL 38 5.000% * 0.2524% (0.77 1.00 0.02 0.02) = 0.252%
QB LYS+ 120 - HA VAL 38 5.000% * 0.2524% (0.77 1.00 0.02 0.02) = 0.252%
QB LYS+ 92 - HA VAL 38 5.000% * 0.2268% (0.69 1.00 0.02 0.02) = 0.227%
HB VAL 4 - HA VAL 38 5.000% * 0.2094% (0.64 1.00 0.02 0.02) = 0.209%
QD LYS+ 109 - HA VAL 38 5.000% * 0.1998% (0.61 1.00 0.02 0.02) = 0.200%
T HD2 LYS+ 34 - HB3 SER 45 5.000% * 0.1421% (0.04 10.00 0.02 0.12) = 0.142%
HG LEU 37 - HB3 SER 45 5.000% * 0.0810% (0.25 1.00 0.02 0.02) = 0.081%
QB LYS+ 120 - HB3 SER 45 5.000% * 0.0783% (0.24 1.00 0.02 0.02) = 0.078%
QB LYS+ 119 - HB3 SER 45 5.000% * 0.0783% (0.24 1.00 0.02 0.02) = 0.078%
QB LYS+ 92 - HB3 SER 45 5.000% * 0.0704% (0.22 1.00 0.02 0.02) = 0.070%
HB VAL 4 - HB3 SER 45 5.000% * 0.0650% (0.20 1.00 0.02 0.40) = 0.065%
QD LYS+ 109 - HB3 SER 45 5.000% * 0.0620% (0.19 1.00 0.02 0.02) = 0.062%
HB2 LEU 37 - HB3 SER 45 5.000% * 0.0251% (0.08 1.00 0.02 0.02) = 0.025%
Peak 1854 (1.73, 0.86, 23.43 ppm):
13 chemical-shift based assignments, quality = 0.105, support = 4.57, residual support = 137.2:
O T HG LEU 37 - QD2 LEU 37 7.692% * 44.2966% (0.11 10.0 10.00 4.78 154.87) = 44.297% kept
O T HB2 LEU 37 - QD2 LEU 37 7.692% * 44.2966% (0.11 10.0 10.00 5.34 154.87) = 44.297% kept
T HB3 LEU 71 - QD2 LEU 37 7.692% * 11.0128% (0.07 1.0 10.00 0.74 0.02) = 11.013% kept
T QD1 LEU 71 - QD2 LEU 37 7.692% * 0.1358% (0.03 1.0 10.00 0.02 0.02) = 0.136%
HD2 LYS+ 33 - QD2 LEU 37 7.692% * 0.0488% (0.12 1.0 1.00 0.02 0.02) = 0.049%
QB LYS+ 119 - QD2 LEU 37 7.692% * 0.0370% (0.09 1.0 1.00 0.02 0.02) = 0.037%
QB LYS+ 120 - QD2 LEU 37 7.692% * 0.0370% (0.09 1.0 1.00 0.02 0.02) = 0.037%
HD2 LYS+ 34 - QD2 LEU 37 7.692% * 0.0321% (0.08 1.0 1.00 0.02 0.02) = 0.032%
QB LYS+ 92 - QD2 LEU 37 7.692% * 0.0273% (0.07 1.0 1.00 0.02 0.02) = 0.027%
HB VAL 4 - QD2 LEU 37 7.692% * 0.0229% (0.06 1.0 1.00 0.02 0.02) = 0.023%
QD LYS+ 109 - QD2 LEU 37 7.692% * 0.0208% (0.05 1.0 1.00 0.02 0.02) = 0.021%
QB ARG+ 78 - QD2 LEU 37 7.692% * 0.0170% (0.04 1.0 1.00 0.02 0.02) = 0.017%
QB LYS+ 109 - QD2 LEU 37 7.692% * 0.0152% (0.04 1.0 1.00 0.02 0.02) = 0.015%
Peak 1855 (4.23, 0.89, 62.90 ppm):
20 chemical-shift based assignments, quality = 0.562, support = 0.446, residual support = 0.63:
HB THR 85 - QG2 VAL 38 5.000% * 42.1656% (0.77 0.31 0.02) = 42.166% kept
HA LEU 71 - QG2 VAL 38 5.000% * 37.9369% (0.27 0.82 1.60) = 37.937% kept
HA GLU- 3 - QG2 VAL 38 5.000% * 3.2807% (0.95 0.02 0.02) = 3.281% kept
HA GLU- 101 - QG2 VAL 38 5.000% * 3.1661% (0.91 0.02 0.02) = 3.166% kept
HA ALA 116 - QG2 VAL 38 5.000% * 3.0897% (0.89 0.02 0.02) = 3.090% kept
HA GLU- 94 - QG2 VAL 38 5.000% * 2.1652% (0.62 0.02 0.02) = 2.165% kept
HA MET 26 - QG2 VAL 38 5.000% * 2.1652% (0.62 0.02 0.56) = 2.165% kept
HA LYS+ 92 - QG2 VAL 38 5.000% * 1.5006% (0.43 0.02 0.02) = 1.501% kept
HB THR 2 - QG2 VAL 38 5.000% * 1.5006% (0.43 0.02 0.02) = 1.501% kept
HA LYS+ 99 - QG2 VAL 38 5.000% * 1.5006% (0.43 0.02 0.02) = 1.501% kept
HA GLU- 3 - QG1 VAL 97 5.000% * 0.2282% (0.07 0.02 0.02) = 0.228%
HA GLU- 101 - QG1 VAL 97 5.000% * 0.2202% (0.06 0.02 0.02) = 0.220%
HA ALA 116 - QG1 VAL 97 5.000% * 0.2149% (0.06 0.02 0.02) = 0.215%
HB THR 85 - QG1 VAL 97 5.000% * 0.1864% (0.05 0.02 0.02) = 0.186%
HA GLU- 94 - QG1 VAL 97 5.000% * 0.1506% (0.04 0.02 0.02) = 0.151%
HA MET 26 - QG1 VAL 97 5.000% * 0.1506% (0.04 0.02 0.02) = 0.151%
HA LYS+ 92 - QG1 VAL 97 5.000% * 0.1044% (0.03 0.02 0.02) = 0.104%
HB THR 2 - QG1 VAL 97 5.000% * 0.1044% (0.03 0.02 0.02) = 0.104%
HA LYS+ 99 - QG1 VAL 97 5.000% * 0.1044% (0.03 0.02 0.27) = 0.104%
HA LEU 71 - QG1 VAL 97 5.000% * 0.0647% (0.02 0.02 0.02) = 0.065%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1856 (7.34, 3.88, 22.78 ppm):
10 chemical-shift based assignments, quality = 0.752, support = 6.33, residual support = 63.4:
O HN VAL 38 - HA VAL 38 10.000% * 81.9971% (0.79 10.0 7.17 76.91) = 81.997% kept
HN THR 41 - HA VAL 38 10.000% * 11.0555% (0.64 1.0 3.34 2.99) = 11.055% kept
HD22 ASN 12 - HA VAL 38 10.000% * 5.0178% (0.61 1.0 1.59 0.74) = 5.018% kept
HN THR 41 - HB3 SER 45 10.000% * 0.8380% (0.20 1.0 0.82 1.88) = 0.838%
QE PHE 16 - HA VAL 38 10.000% * 0.7518% (0.58 1.0 0.25 0.10) = 0.752%
HN THR 14 - HB3 SER 45 10.000% * 0.1718% (0.06 1.0 0.54 0.02) = 0.172%
HN THR 14 - HA VAL 38 10.000% * 0.1043% (0.20 1.0 0.10 0.02) = 0.104%
HN VAL 38 - HB3 SER 45 10.000% * 0.0254% (0.25 1.0 0.02 0.02) = 0.025%
HD22 ASN 12 - HB3 SER 45 10.000% * 0.0196% (0.19 1.0 0.02 0.02) = 0.020%
QE PHE 16 - HB3 SER 45 10.000% * 0.0186% (0.18 1.0 0.02 0.02) = 0.019%
Peak 1857 (7.79, 3.88, 22.78 ppm):
6 chemical-shift based assignments, quality = 0.491, support = 5.13, residual support = 46.2:
O HN SER 45 - HB3 SER 45 16.667% * 45.0038% (0.24 10.0 5.71 47.72) = 45.004% kept
HN LEU 37 - HA VAL 38 16.667% * 41.3907% (0.76 1.0 5.71 57.67) = 41.391% kept
HN GLU- 36 - HA VAL 38 16.667% * 9.3597% (0.52 1.0 1.89 8.58) = 9.360% kept
HN SER 45 - HA VAL 38 16.667% * 2.8308% (0.76 1.0 0.39 0.02) = 2.831% kept
HN GLU- 36 - HB3 SER 45 16.667% * 1.0378% (0.16 1.0 0.67 0.02) = 1.038% kept
HN LEU 37 - HB3 SER 45 16.667% * 0.3773% (0.24 1.0 0.17 0.02) = 0.377%
Peak 1858 (8.31, 3.88, 22.78 ppm):
18 chemical-shift based assignments, quality = 0.702, support = 5.57, residual support = 54.1:
O HN VAL 39 - HA VAL 38 5.556% * 95.2196% (0.72 10.0 5.83 56.85) = 95.220% kept
HN LEU 28 - HA VAL 38 5.556% * 2.4315% (0.67 1.0 0.55 0.10) = 2.432% kept
HN ASP- 83 - HA VAL 38 5.556% * 1.0512% (0.18 1.0 0.89 0.17) = 1.051% kept
HN MET 102 - HA VAL 38 5.556% * 0.4221% (0.64 1.0 0.10 0.02) = 0.422%
HN GLN 56 - HA VAL 38 5.556% * 0.3552% (0.55 1.0 0.10 0.02) = 0.355%
HN ASP- 83 - HB3 SER 45 5.556% * 0.2998% (0.06 1.0 0.82 0.02) = 0.300%
HN VAL 39 - HB3 SER 45 5.556% * 0.0296% (0.22 1.0 0.02 0.02) = 0.030%
HN LEU 28 - HB3 SER 45 5.556% * 0.0275% (0.21 1.0 0.02 0.02) = 0.028%
HN MET 102 - HB3 SER 45 5.556% * 0.0264% (0.20 1.0 0.02 0.02) = 0.026%
HN SER 103 - HA VAL 38 5.556% * 0.0236% (0.18 1.0 0.02 0.02) = 0.024%
HN ASP- 112 - HA VAL 38 5.556% * 0.0236% (0.18 1.0 0.02 0.02) = 0.024%
HN GLU- 101 - HA VAL 38 5.556% * 0.0236% (0.18 1.0 0.02 0.02) = 0.024%
HN GLN 56 - HB3 SER 45 5.556% * 0.0226% (0.17 1.0 0.02 0.02) = 0.023%
HN ASP- 55 - HA VAL 38 5.556% * 0.0164% (0.12 1.0 0.02 0.02) = 0.016%
HN SER 103 - HB3 SER 45 5.556% * 0.0073% (0.06 1.0 0.02 0.02) = 0.007%
HN GLU- 101 - HB3 SER 45 5.556% * 0.0073% (0.06 1.0 0.02 0.02) = 0.007%
HN ASP- 112 - HB3 SER 45 5.556% * 0.0073% (0.06 1.0 0.02 0.02) = 0.007%
HN ASP- 55 - HB3 SER 45 5.556% * 0.0051% (0.04 1.0 0.02 0.02) = 0.005%
Peak 1859 (4.27, 2.06, 33.13 ppm):
16 chemical-shift based assignments, quality = 0.694, support = 1.81, residual support = 5.45:
HA LEU 35 - HB VAL 38 6.250% * 51.3922% (0.80 2.43 9.63) = 51.392% kept
HA LEU 71 - HB VAL 38 6.250% * 21.4170% (0.52 1.56 1.60) = 21.417% kept
HB THR 62 - HB VAL 38 6.250% * 19.8110% (0.76 0.99 0.79) = 19.811% kept
HA LYS+ 109 - HB VAL 38 6.250% * 3.5758% (0.36 0.38 0.02) = 3.576% kept
HB2 SER 27 - HB VAL 38 6.250% * 1.9012% (0.18 0.40 0.02) = 1.901% kept
HA THR 111 - HB VAL 97 6.250% * 1.0234% (0.12 0.33 0.02) = 1.023% kept
HA THR 111 - HB VAL 38 6.250% * 0.2740% (0.52 0.02 0.02) = 0.274%
HA MET 26 - HB VAL 38 6.250% * 0.1177% (0.22 0.02 0.56) = 0.118%
HA GLU- 94 - HB VAL 38 6.250% * 0.1177% (0.22 0.02 0.02) = 0.118%
HA LEU 35 - HB VAL 97 6.250% * 0.0967% (0.18 0.02 0.02) = 0.097%
HB THR 62 - HB VAL 97 6.250% * 0.0917% (0.17 0.02 0.02) = 0.092%
HA LEU 71 - HB VAL 97 6.250% * 0.0627% (0.12 0.02 0.02) = 0.063%
HA LYS+ 109 - HB VAL 97 6.250% * 0.0434% (0.08 0.02 0.32) = 0.043%
HA MET 26 - HB VAL 97 6.250% * 0.0269% (0.05 0.02 0.02) = 0.027%
HA GLU- 94 - HB VAL 97 6.250% * 0.0269% (0.05 0.02 0.02) = 0.027%
HB2 SER 27 - HB VAL 97 6.250% * 0.0216% (0.04 0.02 0.02) = 0.022%
Peak 1860 (7.34, 2.06, 33.13 ppm):
10 chemical-shift based assignments, quality = 0.759, support = 6.03, residual support = 60.5:
O HN VAL 38 - HB VAL 38 10.000% * 77.9929% (0.78 10.0 6.70 76.91) = 77.993% kept
HN THR 41 - HB VAL 38 10.000% * 16.9538% (0.78 1.0 4.35 2.99) = 16.954% kept
HD22 ASN 12 - HB VAL 38 10.000% * 3.6370% (0.42 1.0 1.71 0.74) = 3.637% kept
QE PHE 16 - HB VAL 38 10.000% * 1.1705% (0.39 1.0 0.60 0.10) = 1.170% kept
HN THR 14 - HB VAL 38 10.000% * 0.1831% (0.36 1.0 0.10 0.02) = 0.183%
HN VAL 38 - HB VAL 97 10.000% * 0.0178% (0.18 1.0 0.02 0.71) = 0.018%
HN THR 41 - HB VAL 97 10.000% * 0.0178% (0.18 1.0 0.02 0.02) = 0.018%
HD22 ASN 12 - HB VAL 97 10.000% * 0.0097% (0.10 1.0 0.02 0.02) = 0.010%
QE PHE 16 - HB VAL 97 10.000% * 0.0090% (0.09 1.0 0.02 0.02) = 0.009%
HN THR 14 - HB VAL 97 10.000% * 0.0083% (0.08 1.0 0.02 0.02) = 0.008%
Peak 1861 (8.31, 2.06, 33.13 ppm):
18 chemical-shift based assignments, quality = 0.696, support = 5.7, residual support = 49.8:
HN VAL 39 - HB VAL 38 5.556% * 87.5846% (0.72 6.44 56.85) = 87.585% kept
HN LEU 28 - HB VAL 38 5.556% * 6.4622% (0.67 0.51 0.10) = 6.462% kept
HN ASP- 83 - HB VAL 38 5.556% * 2.2457% (0.18 0.67 0.17) = 2.246% kept
HN MET 102 - HB VAL 38 5.556% * 1.2056% (0.65 0.10 0.02) = 1.206% kept
HN GLN 56 - HB VAL 38 5.556% * 1.0144% (0.55 0.10 0.02) = 1.014% kept
HN VAL 39 - HB VAL 97 5.556% * 1.0045% (0.17 0.32 0.70) = 1.004% kept
HN GLU- 101 - HB VAL 38 5.556% * 0.0675% (0.18 0.02 0.02) = 0.068%
HN ASP- 112 - HB VAL 38 5.556% * 0.0675% (0.18 0.02 0.02) = 0.068%
HN SER 103 - HB VAL 38 5.556% * 0.0675% (0.18 0.02 0.02) = 0.068%
HN LEU 28 - HB VAL 97 5.556% * 0.0579% (0.15 0.02 0.02) = 0.058%
HN MET 102 - HB VAL 97 5.556% * 0.0555% (0.15 0.02 0.02) = 0.056%
HN GLN 56 - HB VAL 97 5.556% * 0.0477% (0.13 0.02 0.02) = 0.048%
HN ASP- 55 - HB VAL 38 5.556% * 0.0468% (0.12 0.02 0.02) = 0.047%
HN SER 103 - HB VAL 97 5.556% * 0.0154% (0.04 0.02 0.02) = 0.015%
HN ASP- 112 - HB VAL 97 5.556% * 0.0154% (0.04 0.02 0.02) = 0.015%
HN GLU- 101 - HB VAL 97 5.556% * 0.0154% (0.04 0.02 0.02) = 0.015%
HN ASP- 83 - HB VAL 97 5.556% * 0.0154% (0.04 0.02 0.02) = 0.015%
HN ASP- 55 - HB VAL 97 5.556% * 0.0107% (0.03 0.02 0.02) = 0.011%
Peak 1862 (7.34, 0.89, 62.90 ppm):
10 chemical-shift based assignments, quality = 0.847, support = 5.03, residual support = 38.8:
HN VAL 38 - QG2 VAL 38 10.000% * 49.0521% (0.93 6.65 76.91) = 49.052% kept
HN THR 41 - QG2 VAL 38 10.000% * 32.0375% (0.93 4.34 2.99) = 32.038% kept
HD22 ASN 12 - QG2 VAL 38 10.000% * 10.5103% (0.51 2.61 0.74) = 10.510% kept
QE PHE 16 - QG2 VAL 38 10.000% * 4.9401% (0.47 1.33 0.10) = 4.940% kept
HN THR 14 - QG2 VAL 38 10.000% * 3.4239% (0.43 1.00 0.02) = 3.424% kept
HN VAL 38 - QG1 VAL 97 10.000% * 0.0103% (0.06 0.02 0.71) = 0.010%
HN THR 41 - QG1 VAL 97 10.000% * 0.0103% (0.06 0.02 0.02) = 0.010%
HD22 ASN 12 - QG1 VAL 97 10.000% * 0.0056% (0.04 0.02 0.02) = 0.006%
QE PHE 16 - QG1 VAL 97 10.000% * 0.0052% (0.03 0.02 0.02) = 0.005%
HN THR 14 - QG1 VAL 97 10.000% * 0.0048% (0.03 0.02 0.02) = 0.005%
Peak 1863 (7.84, 0.89, 62.90 ppm):
4 chemical-shift based assignments, quality = 0.562, support = 1.09, residual support = 6.38:
HN VAL 97 - QG2 VAL 38 25.000% * 75.1041% (0.70 0.65 0.71) = 75.104% kept
HN VAL 97 - QG1 VAL 97 25.000% * 21.8566% (0.05 2.73 26.77) = 21.857% kept
HN GLY 53 - QG2 VAL 38 25.000% * 2.8416% (0.87 0.02 0.02) = 2.842% kept
HN GLY 53 - QG1 VAL 97 25.000% * 0.1977% (0.06 0.02 0.02) = 0.198%
Peak 1864 (8.32, 0.89, 62.90 ppm):
20 chemical-shift based assignments, quality = 0.936, support = 6.02, residual support = 50.0:
HN VAL 39 - QG2 VAL 38 5.000% * 87.9830% (0.97 6.78 56.85) = 87.983% kept
HN LEU 28 - QG2 VAL 38 5.000% * 6.5610% (0.96 0.51 0.10) = 6.561% kept
HN ASP- 83 - QG2 VAL 38 5.000% * 3.1269% (0.43 0.54 0.17) = 3.127% kept
HN GLN 56 - QG2 VAL 38 5.000% * 1.1661% (0.89 0.10 0.02) = 1.166% kept
HN MET 102 - QG2 VAL 38 5.000% * 0.6776% (0.51 0.10 0.02) = 0.678%
HN ASP- 112 - QG2 VAL 38 5.000% * 0.1163% (0.43 0.02 0.02) = 0.116%
HN GLU- 101 - QG2 VAL 38 5.000% * 0.1163% (0.43 0.02 0.02) = 0.116%
HN GLU- 3 - QG2 VAL 38 5.000% * 0.0647% (0.24 0.02 0.02) = 0.065%
HN ASP- 105 - QG2 VAL 38 5.000% * 0.0454% (0.17 0.02 0.02) = 0.045%
HN ASN 88 - QG2 VAL 38 5.000% * 0.0454% (0.17 0.02 0.02) = 0.045%
HN VAL 39 - QG1 VAL 97 5.000% * 0.0180% (0.07 0.02 0.70) = 0.018%
HN LEU 28 - QG1 VAL 97 5.000% * 0.0179% (0.07 0.02 0.02) = 0.018%
HN GLN 56 - QG1 VAL 97 5.000% * 0.0167% (0.06 0.02 0.02) = 0.017%
HN MET 102 - QG1 VAL 97 5.000% * 0.0095% (0.04 0.02 0.02) = 0.009%
HN ASP- 112 - QG1 VAL 97 5.000% * 0.0081% (0.03 0.02 0.02) = 0.008%
HN ASP- 83 - QG1 VAL 97 5.000% * 0.0081% (0.03 0.02 0.02) = 0.008%
HN GLU- 101 - QG1 VAL 97 5.000% * 0.0081% (0.03 0.02 0.02) = 0.008%
HN GLU- 3 - QG1 VAL 97 5.000% * 0.0045% (0.02 0.02 0.02) = 0.004%
HN ASN 88 - QG1 VAL 97 5.000% * 0.0032% (0.01 0.02 0.02) = 0.003%
HN ASP- 105 - QG1 VAL 97 5.000% * 0.0032% (0.01 0.02 0.02) = 0.003%
Peak 1865 (8.31, 1.00, 63.22 ppm):
27 chemical-shift based assignments, quality = 0.844, support = 5.19, residual support = 48.4:
HN VAL 39 - QG1 VAL 38 3.704% * 85.1530% (0.89 6.04 56.85) = 85.153% kept
HN LEU 28 - QG1 VAL 38 3.704% * 3.9293% (0.83 0.30 0.10) = 3.929% kept
HN VAL 39 - QG2 THR 62 3.704% * 3.9283% (0.62 0.41 0.41) = 3.928% kept
HN ASP- 83 - QG1 VAL 38 3.704% * 1.9567% (0.22 0.56 0.17) = 1.957% kept
HN GLN 56 - QG1 VAL 38 3.704% * 1.5572% (0.69 0.14 0.02) = 1.557% kept
HN MET 102 - QG1 VAL 38 3.704% * 1.2492% (0.80 0.10 0.02) = 1.249% kept
HN VAL 39 - QG2 THR 106 3.704% * 0.2607% (0.83 0.02 0.02) = 0.261%
HN LEU 28 - QG2 THR 106 3.704% * 0.2428% (0.77 0.02 0.02) = 0.243%
HN MET 102 - QG2 THR 106 3.704% * 0.2327% (0.74 0.02 0.02) = 0.233%
HN GLN 56 - QG2 THR 106 3.704% * 0.1997% (0.63 0.02 0.02) = 0.200%
HN LEU 28 - QG2 THR 62 3.704% * 0.1807% (0.57 0.02 16.01) = 0.181%
HN MET 102 - QG2 THR 62 3.704% * 0.1732% (0.55 0.02 0.02) = 0.173%
HN GLN 56 - QG2 THR 62 3.704% * 0.1486% (0.47 0.02 0.02) = 0.149%
HN GLU- 101 - QG1 VAL 38 3.704% * 0.0699% (0.22 0.02 0.02) = 0.070%
HN SER 103 - QG1 VAL 38 3.704% * 0.0699% (0.22 0.02 0.02) = 0.070%
HN ASP- 112 - QG1 VAL 38 3.704% * 0.0699% (0.22 0.02 0.02) = 0.070%
HN ASP- 112 - QG2 THR 106 3.704% * 0.0647% (0.21 0.02 0.02) = 0.065%
HN GLU- 101 - QG2 THR 106 3.704% * 0.0647% (0.21 0.02 0.02) = 0.065%
HN ASP- 83 - QG2 THR 106 3.704% * 0.0647% (0.21 0.02 0.02) = 0.065%
HN SER 103 - QG2 THR 106 3.704% * 0.0647% (0.21 0.02 0.02) = 0.065%
HN ASP- 55 - QG1 VAL 38 3.704% * 0.0485% (0.15 0.02 0.02) = 0.048%
HN ASP- 112 - QG2 THR 62 3.704% * 0.0482% (0.15 0.02 0.02) = 0.048%
HN SER 103 - QG2 THR 62 3.704% * 0.0482% (0.15 0.02 0.02) = 0.048%
HN ASP- 83 - QG2 THR 62 3.704% * 0.0482% (0.15 0.02 0.02) = 0.048%
HN GLU- 101 - QG2 THR 62 3.704% * 0.0482% (0.15 0.02 0.02) = 0.048%
HN ASP- 55 - QG2 THR 106 3.704% * 0.0448% (0.14 0.02 0.02) = 0.045%
HN ASP- 55 - QG2 THR 62 3.704% * 0.0334% (0.11 0.02 0.02) = 0.033%
Peak 1866 (8.03, 1.00, 63.22 ppm):
18 chemical-shift based assignments, quality = 0.652, support = 0.473, residual support = 3.48:
HN ASP- 44 - QG1 VAL 38 5.556% * 40.4811% (0.99 0.35 0.60) = 40.481% kept
HN LEU 35 - QG1 VAL 38 5.556% * 33.5405% (0.31 0.93 9.63) = 33.540% kept
HN ASP- 44 - QG2 THR 62 5.556% * 11.8596% (0.68 0.15 0.02) = 11.860% kept
HN ASP- 44 - QG2 THR 106 5.556% * 2.1434% (0.91 0.02 0.02) = 2.143% kept
HN LYS+ 92 - QG1 VAL 38 5.556% * 2.0963% (0.89 0.02 0.02) = 2.096% kept
HN LYS+ 92 - QG2 THR 106 5.556% * 1.9395% (0.83 0.02 0.02) = 1.939% kept
HN LYS+ 92 - QG2 THR 62 5.556% * 1.4432% (0.62 0.02 0.02) = 1.443% kept
HN VAL 114 - QG1 VAL 38 5.556% * 1.0480% (0.45 0.02 0.02) = 1.048% kept
HN VAL 114 - QG2 THR 106 5.556% * 0.9695% (0.41 0.02 0.02) = 0.970%
HN VAL 114 - QG2 THR 62 5.556% * 0.7215% (0.31 0.02 0.02) = 0.721%
HN LEU 35 - QG2 THR 106 5.556% * 0.6675% (0.28 0.02 0.02) = 0.667%
HN PHE 91 - QG1 VAL 38 5.556% * 0.5829% (0.25 0.02 0.02) = 0.583%
HN PHE 91 - QG2 THR 106 5.556% * 0.5392% (0.23 0.02 0.02) = 0.539%
HN LEU 35 - QG2 THR 62 5.556% * 0.4967% (0.21 0.02 0.02) = 0.497%
HN LYS+ 109 - QG1 VAL 38 5.556% * 0.4094% (0.17 0.02 0.02) = 0.409%
HN PHE 91 - QG2 THR 62 5.556% * 0.4013% (0.17 0.02 0.02) = 0.401%
HN LYS+ 109 - QG2 THR 106 5.556% * 0.3787% (0.16 0.02 0.02) = 0.379%
HN LYS+ 109 - QG2 THR 62 5.556% * 0.2818% (0.12 0.02 0.02) = 0.282%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1867 (7.34, 1.00, 63.22 ppm):
15 chemical-shift based assignments, quality = 0.883, support = 4.82, residual support = 47.8:
HN VAL 38 - QG1 VAL 38 6.667% * 61.1707% (0.96 6.73 76.91) = 61.171% kept
HN THR 41 - QG1 VAL 38 6.667% * 22.1337% (0.96 2.44 2.99) = 22.134% kept
HD22 ASN 12 - QG1 VAL 38 6.667% * 7.5856% (0.52 1.53 0.74) = 7.586% kept
QE PHE 16 - QG1 VAL 38 6.667% * 3.6261% (0.49 0.79 0.10) = 3.626% kept
HN VAL 38 - QG2 THR 62 6.667% * 3.5009% (0.66 0.56 0.79) = 3.501% kept
QE PHE 16 - QG2 THR 106 6.667% * 0.7363% (0.45 0.17 0.02) = 0.736%
HN THR 14 - QG1 VAL 38 6.667% * 0.4265% (0.45 0.10 0.02) = 0.427%
HN VAL 38 - QG2 THR 106 6.667% * 0.1681% (0.89 0.02 0.02) = 0.168%
HN THR 41 - QG2 THR 106 6.667% * 0.1681% (0.89 0.02 0.02) = 0.168%
HN THR 41 - QG2 THR 62 6.667% * 0.1251% (0.66 0.02 0.02) = 0.125%
HD22 ASN 12 - QG2 THR 106 6.667% * 0.0916% (0.49 0.02 0.02) = 0.092%
HN THR 14 - QG2 THR 106 6.667% * 0.0781% (0.41 0.02 0.02) = 0.078%
HD22 ASN 12 - QG2 THR 62 6.667% * 0.0682% (0.36 0.02 0.02) = 0.068%
QE PHE 16 - QG2 THR 62 6.667% * 0.0631% (0.33 0.02 0.11) = 0.063%
HN THR 14 - QG2 THR 62 6.667% * 0.0581% (0.31 0.02 0.02) = 0.058%
Peak 1868 (4.31, 3.87, 63.22 ppm):
7 chemical-shift based assignments, quality = 0.559, support = 0.853, residual support = 1.14:
T HA SER 95 - HA VAL 39 14.286% * 87.4821% (0.55 10.00 0.94 1.25) = 87.482% kept
HA VAL 82 - HA VAL 39 14.286% * 3.7021% (0.84 1.00 0.26 0.70) = 3.702% kept
HB2 SER 27 - HA VAL 39 14.286% * 3.3489% (0.65 1.00 0.31 0.28) = 3.349% kept
HA LYS+ 109 - HA VAL 39 14.286% * 2.1273% (0.41 1.00 0.31 0.31) = 2.127% kept
T HA ASP- 55 - HA VAL 39 14.286% * 1.9672% (0.58 10.00 0.02 0.02) = 1.967% kept
T HA ASP- 75 - HA VAL 39 14.286% * 1.2840% (0.38 10.00 0.02 0.02) = 1.284% kept
HA THR 111 - HA VAL 39 14.286% * 0.0884% (0.26 1.00 0.02 0.02) = 0.088%
Peak 1869 (7.34, 3.87, 63.22 ppm):
5 chemical-shift based assignments, quality = 0.733, support = 4.48, residual support = 30.7:
HN VAL 38 - HA VAL 39 20.000% * 43.7369% (0.84 5.45 56.85) = 43.737% kept
HN THR 41 - HA VAL 39 20.000% * 31.8011% (0.68 4.91 17.22) = 31.801% kept
HD22 ASN 12 - HA VAL 39 20.000% * 16.8188% (0.65 2.72 2.04) = 16.819% kept
QE PHE 16 - HA VAL 39 20.000% * 5.5825% (0.62 0.95 1.13) = 5.583% kept
HN THR 14 - HA VAL 39 20.000% * 2.0607% (0.21 1.02 0.02) = 2.061% kept
Peak 1870 (7.87, 3.87, 63.22 ppm):
3 chemical-shift based assignments, quality = 0.705, support = 5.53, residual support = 45.5:
O HN GLY 40 - HA VAL 39 33.333% * 90.5386% (0.71 10.0 5.98 50.20) = 90.539% kept
HN LYS+ 118 - HA VAL 39 33.333% * 5.6356% (0.85 1.0 1.04 0.24) = 5.636% kept
HN VAL 97 - HA VAL 39 33.333% * 3.8258% (0.38 1.0 1.57 0.70) = 3.826% kept
Peak 1871 (8.30, 3.87, 63.22 ppm):
6 chemical-shift based assignments, quality = 0.582, support = 5.63, residual support = 59.0:
O HN VAL 39 - HA VAL 39 16.667% * 93.6070% (0.58 10.0 5.98 63.05) = 93.607% kept
HN MET 102 - HA VAL 39 16.667% * 2.7360% (0.82 1.0 0.42 0.02) = 2.736% kept
HN LEU 28 - HA VAL 39 16.667% * 2.6267% (0.52 1.0 0.64 0.10) = 2.627% kept
HN GLN 56 - HA VAL 39 16.667% * 0.9321% (0.38 1.0 0.31 1.36) = 0.932%
HN SER 103 - HA VAL 39 16.667% * 0.0560% (0.35 1.0 0.02 0.02) = 0.056%
HN ASP- 55 - HA VAL 39 16.667% * 0.0421% (0.26 1.0 0.02 0.02) = 0.042%
Peak 1872 (8.40, 3.87, 63.22 ppm):
6 chemical-shift based assignments, quality = 0.563, support = 0.753, residual support = 0.725:
HN SER 95 - HA VAL 39 16.667% * 45.6119% (0.52 0.98 1.25) = 45.612% kept
HN ALA 13 - HA VAL 39 16.667% * 33.7203% (0.48 0.77 0.44) = 33.720% kept
HN ARG+ 110 - HA VAL 39 16.667% * 18.5348% (0.83 0.25 0.02) = 18.535% kept
HN GLU- 98 - HA VAL 39 16.667% * 1.4205% (0.78 0.02 0.02) = 1.421% kept
HN LEU 50 - HA VAL 39 16.667% * 0.4750% (0.26 0.02 0.02) = 0.475%
HN VAL 4 - HA VAL 39 16.667% * 0.2374% (0.13 0.02 0.02) = 0.237%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1873 (7.34, 1.87, 33.13 ppm):
5 chemical-shift based assignments, quality = 0.45, support = 4.95, residual support = 32.4:
HN THR 41 - HB VAL 39 20.000% * 44.3969% (0.48 5.51 17.22) = 44.397% kept
HN VAL 38 - HB VAL 39 20.000% * 43.1645% (0.48 5.36 56.85) = 43.164% kept
HD22 ASN 12 - HB VAL 39 20.000% * 7.9184% (0.26 1.80 2.04) = 7.918% kept
QE PHE 16 - HB VAL 39 20.000% * 4.4454% (0.24 1.09 1.13) = 4.445% kept
HN THR 14 - HB VAL 39 20.000% * 0.0749% (0.22 0.02 0.02) = 0.075%
Peak 1874 (7.88, 1.87, 33.13 ppm):
3 chemical-shift based assignments, quality = 0.476, support = 6.48, residual support = 44.7:
HN GLY 40 - HB VAL 39 33.333% * 89.0517% (0.49 7.18 50.20) = 89.052% kept
HN LYS+ 118 - HB VAL 39 33.333% * 8.0531% (0.44 0.72 0.24) = 8.053% kept
HN VAL 97 - HB VAL 39 33.333% * 2.8952% (0.11 1.04 0.70) = 2.895% kept
Peak 1875 (8.30, 1.87, 33.13 ppm):
6 chemical-shift based assignments, quality = 0.335, support = 6.64, residual support = 60.5:
O HN VAL 39 - HB VAL 39 16.667% * 95.9360% (0.34 10.0 6.91 63.05) = 95.936% kept
HN LEU 28 - HB VAL 39 16.667% * 2.8565% (0.30 1.0 0.67 0.10) = 2.856% kept
HN GLN 56 - HB VAL 39 16.667% * 0.9723% (0.22 1.0 0.31 1.36) = 0.972%
HN MET 102 - HB VAL 39 16.667% * 0.1348% (0.48 1.0 0.02 0.02) = 0.135%
HN SER 103 - HB VAL 39 16.667% * 0.0574% (0.20 1.0 0.02 0.02) = 0.057%
HN ASP- 55 - HB VAL 39 16.667% * 0.0431% (0.15 1.0 0.02 0.02) = 0.043%
Peak 1876 (7.34, 0.92, 23.10 ppm):
5 chemical-shift based assignments, quality = 0.768, support = 4.96, residual support = 31.3:
HN VAL 38 - QG1 VAL 39 20.000% * 42.2461% (0.84 5.66 56.85) = 42.246% kept
HN THR 41 - QG1 VAL 39 20.000% * 40.8826% (0.84 5.48 17.22) = 40.883% kept
HD22 ASN 12 - QG1 VAL 39 20.000% * 9.6872% (0.46 2.38 2.04) = 9.687% kept
QE PHE 16 - QG1 VAL 39 20.000% * 6.0324% (0.42 1.60 1.13) = 6.032% kept
HN THR 14 - QG1 VAL 39 20.000% * 1.1516% (0.39 0.33 0.02) = 1.152% kept
Peak 1877 (7.68, 0.92, 23.10 ppm):
3 chemical-shift based assignments, quality = 0.455, support = 0.877, residual support = 0.783:
HN VAL 73 - QG1 VAL 39 33.333% * 55.0229% (0.59 0.67 0.71) = 55.023% kept
HN GLY 72 - QG1 VAL 39 33.333% * 43.0727% (0.27 1.17 0.91) = 43.073% kept
HN LYS+ 33 - QG1 VAL 39 33.333% * 1.9044% (0.69 0.02 0.02) = 1.904% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1878 (8.31, 0.92, 23.10 ppm):
9 chemical-shift based assignments, quality = 0.748, support = 5.35, residual support = 53.7:
HN VAL 39 - QG1 VAL 39 11.111% * 85.0618% (0.78 6.22 63.05) = 85.062% kept
HN LEU 28 - QG1 VAL 39 11.111% * 4.7085% (0.72 0.37 0.10) = 4.708% kept
HN MET 102 - QG1 VAL 39 11.111% * 4.5182% (0.69 0.37 0.02) = 4.518% kept
HN GLN 56 - QG1 VAL 39 11.111% * 2.9132% (0.59 0.28 1.36) = 2.913% kept
HN ASP- 83 - QG1 VAL 39 11.111% * 2.5475% (0.19 0.75 2.71) = 2.547% kept
HN SER 103 - QG1 VAL 39 11.111% * 0.0679% (0.19 0.02 0.02) = 0.068%
HN ASP- 112 - QG1 VAL 39 11.111% * 0.0679% (0.19 0.02 0.02) = 0.068%
HN GLU- 101 - QG1 VAL 39 11.111% * 0.0679% (0.19 0.02 0.02) = 0.068%
HN ASP- 55 - QG1 VAL 39 11.111% * 0.0471% (0.13 0.02 0.02) = 0.047%
Peak 1879 (7.87, 0.92, 23.10 ppm):
3 chemical-shift based assignments, quality = 0.702, support = 5.15, residual support = 39.9:
HN GLY 40 - QG1 VAL 39 33.333% * 79.2591% (0.72 6.21 50.20) = 79.259% kept
HN VAL 97 - QG1 VAL 39 33.333% * 10.6109% (0.39 1.55 0.70) = 10.611% kept
HN LYS+ 118 - QG1 VAL 39 33.333% * 10.1300% (0.87 0.66 0.24) = 10.130% kept
Peak 1880 (7.34, 0.84, 22.78 ppm):
10 chemical-shift based assignments, quality = 0.833, support = 4.63, residual support = 30.1:
HN THR 41 - QG2 VAL 39 10.000% * 41.5337% (0.97 5.39 17.22) = 41.534% kept
HN VAL 38 - QG2 VAL 39 10.000% * 38.9747% (0.97 5.06 56.85) = 38.975% kept
HD22 ASN 12 - QG2 VAL 39 10.000% * 5.4183% (0.53 1.29 2.04) = 5.418% kept
HN THR 41 - QG2 THR 10 10.000% * 3.5020% (0.13 3.27 5.24) = 3.502% kept
QE PHE 16 - QG2 VAL 39 10.000% * 3.3923% (0.49 0.87 1.13) = 3.392% kept
HN VAL 38 - QG2 THR 10 10.000% * 2.5234% (0.13 2.36 3.95) = 2.523% kept
HD22 ASN 12 - QG2 THR 10 10.000% * 2.2098% (0.07 3.79 13.33) = 2.210% kept
HN THR 14 - QG2 THR 10 10.000% * 1.8052% (0.06 3.63 2.77) = 1.805% kept
QE PHE 16 - QG2 THR 10 10.000% * 0.5690% (0.07 1.05 1.12) = 0.569%
HN THR 14 - QG2 VAL 39 10.000% * 0.0716% (0.45 0.02 0.02) = 0.072%
Peak 1881 (7.86, 0.84, 22.78 ppm):
6 chemical-shift based assignments, quality = 0.616, support = 5.36, residual support = 38.1:
HN GLY 40 - QG2 VAL 39 16.667% * 75.2246% (0.61 6.69 50.20) = 75.225% kept
HN LYS+ 118 - QG2 VAL 39 16.667% * 10.3470% (0.92 0.60 0.24) = 10.347% kept
HN VAL 97 - QG2 VAL 39 16.667% * 8.6887% (0.69 0.68 0.70) = 8.689% kept
HN GLY 40 - QG2 THR 10 16.667% * 5.6569% (0.08 3.63 3.72) = 5.657% kept
HN LYS+ 118 - QG2 THR 10 16.667% * 0.0475% (0.13 0.02 0.02) = 0.047%
HN VAL 97 - QG2 THR 10 16.667% * 0.0353% (0.10 0.02 0.02) = 0.035%
Peak 1882 (8.32, 0.84, 22.78 ppm):
20 chemical-shift based assignments, quality = 0.85, support = 4.89, residual support = 42.4:
HN VAL 39 - QG2 VAL 39 5.000% * 66.2363% (1.00 6.47 63.05) = 66.236% kept
HN ASP- 83 - QG2 VAL 39 5.000% * 12.9041% (0.45 2.81 2.71) = 12.904% kept
HN LEU 28 - QG2 VAL 39 5.000% * 9.4722% (0.99 0.93 0.10) = 9.472% kept
HN VAL 39 - QG2 THR 10 5.000% * 3.8563% (0.14 2.71 7.35) = 3.856% kept
HN GLN 56 - QG2 VAL 39 5.000% * 2.0003% (0.92 0.21 1.36) = 2.000% kept
HN MET 102 - QG2 VAL 39 5.000% * 1.7617% (0.53 0.33 0.02) = 1.762% kept
HN ASP- 83 - QG2 THR 10 5.000% * 1.3426% (0.06 2.11 0.84) = 1.343% kept
HN LEU 28 - QG2 THR 10 5.000% * 1.0894% (0.14 0.77 0.11) = 1.089% kept
HN GLU- 3 - QG2 THR 10 5.000% * 0.5479% (0.03 1.55 0.85) = 0.548%
HN ASN 88 - QG2 THR 10 5.000% * 0.4110% (0.02 1.65 1.63) = 0.411%
HN ASP- 112 - QG2 VAL 39 5.000% * 0.0918% (0.45 0.02 0.02) = 0.092%
HN GLU- 101 - QG2 VAL 39 5.000% * 0.0918% (0.45 0.02 0.02) = 0.092%
HN GLU- 3 - QG2 VAL 39 5.000% * 0.0511% (0.25 0.02 0.02) = 0.051%
HN ASP- 105 - QG2 VAL 39 5.000% * 0.0359% (0.18 0.02 0.02) = 0.036%
HN ASN 88 - QG2 VAL 39 5.000% * 0.0359% (0.18 0.02 0.02) = 0.036%
HN GLN 56 - QG2 THR 10 5.000% * 0.0262% (0.13 0.02 0.02) = 0.026%
HN MET 102 - QG2 THR 10 5.000% * 0.0150% (0.07 0.02 0.02) = 0.015%
HN GLU- 101 - QG2 THR 10 5.000% * 0.0127% (0.06 0.02 0.02) = 0.013%
HN ASP- 112 - QG2 THR 10 5.000% * 0.0127% (0.06 0.02 0.02) = 0.013%
HN ASP- 105 - QG2 THR 10 5.000% * 0.0050% (0.02 0.02 0.02) = 0.005%
Peak 1883 (4.26, 0.92, 23.10 ppm):
8 chemical-shift based assignments, quality = 0.72, support = 1.97, residual support = 5.56:
HA LEU 35 - QG1 VAL 39 12.500% * 48.1249% (0.75 2.52 5.90) = 48.125% kept
HA LEU 71 - QG1 VAL 39 12.500% * 35.6519% (0.78 1.81 7.47) = 35.652% kept
HB THR 62 - QG1 VAL 39 12.500% * 12.1649% (0.63 0.76 0.41) = 12.165% kept
HA LYS+ 109 - QG1 VAL 39 12.500% * 2.6261% (0.19 0.54 0.31) = 2.626% kept
HA GLU- 94 - QG1 VAL 39 12.500% * 0.9382% (0.46 0.08 0.02) = 0.938%
HA MET 26 - QG1 VAL 39 12.500% * 0.2313% (0.46 0.02 2.03) = 0.231%
HA THR 111 - QG1 VAL 39 12.500% * 0.1650% (0.32 0.02 0.02) = 0.165%
HA GLU- 101 - QG1 VAL 39 12.500% * 0.0979% (0.19 0.02 0.02) = 0.098%
Peak 1884 (4.50, 0.92, 23.10 ppm):
10 chemical-shift based assignments, quality = 0.693, support = 1.07, residual support = 3.2:
T HB THR 11 - QG1 VAL 39 10.000% * 74.9971% (0.69 10.00 1.04 2.96) = 74.997% kept
HA MET 96 - QG1 VAL 39 10.000% * 13.2130% (0.85 1.00 1.50 1.38) = 13.213% kept
HA THR 41 - QG1 VAL 39 10.000% * 4.5466% (0.32 1.00 1.35 17.22) = 4.547% kept
HA THR 62 - QG1 VAL 39 10.000% * 3.4592% (0.66 1.00 0.50 0.41) = 3.459% kept
HA THR 14 - QG1 VAL 39 10.000% * 2.7393% (0.86 1.00 0.31 0.02) = 2.739% kept
HA ALA 13 - QG1 VAL 39 10.000% * 0.6408% (0.39 1.00 0.16 0.44) = 0.641%
HA ASP- 93 - QG1 VAL 39 10.000% * 0.1656% (0.80 1.00 0.02 0.02) = 0.166%
HA ASP- 90 - QG1 VAL 39 10.000% * 0.1609% (0.78 1.00 0.02 0.02) = 0.161%
HA PRO 23 - QG1 VAL 39 10.000% * 0.0499% (0.24 1.00 0.02 0.02) = 0.050%
HA ASP- 44 - QG1 VAL 39 10.000% * 0.0277% (0.13 1.00 0.02 0.02) = 0.028%
Peak 1885 (2.42, 0.84, 22.78 ppm):
6 chemical-shift based assignments, quality = 0.708, support = 1.78, residual support = 2.29:
HG3 MET 26 - QG2 VAL 39 16.667% * 65.6230% (0.98 1.65 2.03) = 65.623% kept
HB3 ASP- 83 - QG2 VAL 39 16.667% * 18.7103% (0.25 1.85 2.71) = 18.710% kept
HG3 MET 26 - QG2 THR 10 16.667% * 12.2033% (0.14 2.21 3.40) = 12.203% kept
HB3 ASP- 83 - QG2 THR 10 16.667% * 3.2577% (0.03 2.32 0.84) = 3.258% kept
HB3 ASP- 55 - QG2 VAL 39 16.667% * 0.1805% (0.22 0.02 0.02) = 0.181%
HB3 ASP- 55 - QG2 THR 10 16.667% * 0.0250% (0.03 0.02 0.02) = 0.025%
Peak 1886 (2.85, 0.84, 22.78 ppm):
2 chemical-shift based assignments, quality = 0.394, support = 1.57, residual support = 2.45:
HB2 ASP- 83 - QG2 VAL 39 50.000% * 85.9951% (0.45 1.53 2.71) = 85.995% kept
HB2 ASP- 83 - QG2 THR 10 50.000% * 14.0049% (0.06 1.80 0.84) = 14.005% kept
Peak 1887 (7.32, 4.05, 46.07 ppm):
4 chemical-shift based assignments, quality = 0.823, support = 5.04, residual support = 29.5:
O HN THR 41 - HA1 GLY 40 25.000% * 92.7434% (0.85 10.0 5.28 31.32) = 92.743% kept
HN VAL 38 - HA1 GLY 40 25.000% * 6.5033% (0.55 1.0 2.15 7.23) = 6.503% kept
HN THR 14 - HA1 GLY 40 25.000% * 0.7368% (0.88 1.0 0.15 0.25) = 0.737%
HD22 ASN 12 - HA1 GLY 40 25.000% * 0.0165% (0.15 1.0 0.02 0.14) = 0.016%
Peak 1888 (7.87, 4.05, 46.07 ppm):
3 chemical-shift based assignments, quality = 0.678, support = 4.06, residual support = 23.1:
O HN GLY 40 - HA1 GLY 40 33.333% * 96.2456% (0.67 10.0 4.20 23.98) = 96.246% kept
HN LYS+ 118 - HA1 GLY 40 33.333% * 2.5197% (0.94 1.0 0.37 0.02) = 2.520% kept
HN VAL 97 - HA1 GLY 40 33.333% * 1.2346% (0.59 1.0 0.29 0.02) = 1.235% kept
Peak 1889 (7.33, 3.75, 46.07 ppm):
5 chemical-shift based assignments, quality = 0.958, support = 4.85, residual support = 27.4:
O HN THR 41 - HA2 GLY 40 20.000% * 84.2373% (1.00 10.0 5.11 31.32) = 84.237% kept
HN VAL 38 - HA2 GLY 40 20.000% * 13.7021% (0.83 1.0 3.89 7.23) = 13.702% kept
HD22 ASN 12 - HA2 GLY 40 20.000% * 1.3626% (0.34 1.0 0.95 0.14) = 1.363% kept
QE PHE 16 - HA2 GLY 40 20.000% * 0.4471% (0.31 1.0 0.34 0.02) = 0.447%
HN THR 14 - HA2 GLY 40 20.000% * 0.2509% (0.65 1.0 0.09 0.25) = 0.251%
Peak 1890 (7.87, 3.75, 46.07 ppm):
3 chemical-shift based assignments, quality = 0.692, support = 4.82, residual support = 22.9:
O HN GLY 40 - HA2 GLY 40 33.333% * 95.4914% (0.69 10.0 5.03 23.98) = 95.491% kept
HN LYS+ 118 - HA2 GLY 40 33.333% * 2.8530% (0.96 1.0 0.43 0.02) = 2.853% kept
HN VAL 97 - HA2 GLY 40 33.333% * 1.6556% (0.61 1.0 0.39 0.02) = 1.656% kept
Peak 1891 (4.78, 3.85, 28.60 ppm):
1 chemical-shift based assignment, quality = 0.0785, support = 0.02, residual support = 0.02:
HA GLN 49 - HB THR 41 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1892 (7.33, 3.85, 28.60 ppm):
5 chemical-shift based assignments, quality = 0.427, support = 3.96, residual support = 28.8:
O HN THR 41 - HB THR 41 20.000% * 87.8849% (0.45 10.0 4.17 32.61) = 87.885% kept
HN THR 14 - HB THR 41 20.000% * 8.5695% (0.29 1.0 3.01 0.17) = 8.570% kept
HD22 ASN 12 - HB THR 41 20.000% * 1.8985% (0.15 1.0 1.26 1.60) = 1.899% kept
HN VAL 38 - HB THR 41 20.000% * 1.6199% (0.37 1.0 0.44 2.99) = 1.620% kept
QE PHE 16 - HB THR 41 20.000% * 0.0272% (0.14 1.0 0.02 0.02) = 0.027%
Peak 1893 (7.71, 3.85, 28.60 ppm):
3 chemical-shift based assignments, quality = 0.381, support = 3.15, residual support = 21.2:
HN THR 42 - HB THR 41 33.333% * 77.6287% (0.44 3.56 26.43) = 77.629% kept
HN LYS+ 34 - HB THR 41 33.333% * 15.5259% (0.14 2.26 4.20) = 15.526% kept
HN VAL 73 - HB THR 41 33.333% * 6.8453% (0.27 0.51 0.02) = 6.845% kept
Peak 1894 (0.84, 3.85, 28.60 ppm):
12 chemical-shift based assignments, quality = 0.397, support = 2.28, residual support = 8.16:
T QG2 VAL 84 - HB THR 41 8.333% * 26.1120% (0.44 10.00 2.55 6.21) = 26.112% kept
T HG LEU 71 - HB THR 41 8.333% * 25.8234% (0.44 10.00 2.79 8.25) = 25.823% kept
T QG2 THR 10 - HB THR 41 8.333% * 18.2138% (0.31 10.00 2.70 5.24) = 18.214% kept
T QG1 VAL 84 - HB THR 41 8.333% * 14.9120% (0.36 10.00 1.41 6.21) = 14.912% kept
T QG2 VAL 39 - HB THR 41 8.333% * 14.6938% (0.39 10.00 1.29 17.22) = 14.694% kept
T QD1 LEU 68 - HB THR 41 8.333% * 0.1181% (0.20 10.00 0.02 0.02) = 0.118%
T QD1 LEU 50 - HB THR 41 8.333% * 0.0406% (0.07 10.00 0.02 0.02) = 0.041%
QG2 ILE 79 - HB THR 41 8.333% * 0.0263% (0.45 1.00 0.02 0.02) = 0.026%
QG2 ILE 9 - HB THR 41 8.333% * 0.0220% (0.37 1.00 0.02 0.02) = 0.022%
QD1 ILE 9 - HB THR 41 8.333% * 0.0191% (0.33 1.00 0.02 0.02) = 0.019%
QD2 LEU 37 - HB THR 41 8.333% * 0.0099% (0.17 1.00 0.02 13.41) = 0.010%
QD2 LEU 61 - HB THR 41 8.333% * 0.0090% (0.15 1.00 0.02 0.02) = 0.009%
Peak 1895 (1.74, 3.85, 28.60 ppm):
13 chemical-shift based assignments, quality = 0.34, support = 2.98, residual support = 6.42:
T HD2 LYS+ 34 - HB THR 41 7.692% * 45.9477% (0.36 10.00 2.30 4.20) = 45.948% kept
T HB3 LEU 71 - HB THR 41 7.692% * 43.8528% (0.34 10.00 3.86 8.25) = 43.853% kept
QD1 LEU 71 - HB THR 41 7.692% * 4.8728% (0.20 1.00 3.79 8.25) = 4.873% kept
HB2 LEU 37 - HB THR 41 7.692% * 3.4728% (0.42 1.00 1.28 13.41) = 3.473% kept
HG LEU 37 - HB THR 41 7.692% * 0.6410% (0.20 1.00 0.50 13.41) = 0.641%
QB ARG+ 78 - HB THR 41 7.692% * 0.4374% (0.24 1.00 0.29 0.02) = 0.437%
QB LYS+ 109 - HB THR 41 7.692% * 0.4027% (0.22 1.00 0.29 0.02) = 0.403%
T HD2 LYS+ 33 - HB THR 41 7.692% * 0.3019% (0.24 10.00 0.02 0.02) = 0.302%
QB LYS+ 120 - HB THR 41 7.692% * 0.0196% (0.15 1.00 0.02 0.02) = 0.020%
QB LYS+ 119 - HB THR 41 7.692% * 0.0196% (0.15 1.00 0.02 0.02) = 0.020%
QB LYS+ 92 - HB THR 41 7.692% * 0.0128% (0.10 1.00 0.02 0.02) = 0.013%
HB VAL 4 - HB THR 41 7.692% * 0.0100% (0.08 1.00 0.02 0.02) = 0.010%
QD LYS+ 109 - HB THR 41 7.692% * 0.0089% (0.07 1.00 0.02 0.02) = 0.009%
Peak 1896 (2.41, 3.85, 28.60 ppm):
2 chemical-shift based assignments, quality = 0.317, support = 1.18, residual support = 3.1:
HG3 MET 26 - HB THR 41 50.000% * 73.4078% (0.36 1.31 4.06) = 73.408% kept
HB3 ASP- 55 - HB THR 41 50.000% * 26.5922% (0.20 0.84 0.47) = 26.592% kept
Peak 1897 (2.83, 3.85, 28.60 ppm):
1 chemical-shift based assignment, quality = 0.343, support = 0.794, residual support = 1.6:
HB3 ASN 12 - HB THR 41 100.000% *100.0000% (0.34 0.79 1.60) = 100.000% kept
Peak 1898 (1.88, 3.75, 46.07 ppm):
12 chemical-shift based assignments, quality = 0.962, support = 3.67, residual support = 37.4:
HB VAL 39 - HA2 GLY 40 8.333% * 74.4804% (0.98 4.67 50.20) = 74.480% kept
QB GLU- 98 - HA2 GLY 40 8.333% * 13.2692% (1.00 0.82 0.26) = 13.269% kept
QB GLU- 89 - HA2 GLY 40 8.333% * 10.7579% (0.94 0.70 0.02) = 10.758% kept
HB2 LYS+ 69 - HA2 GLY 40 8.333% * 0.2715% (0.83 0.02 0.02) = 0.272%
QB GLU- 101 - HA2 GLY 40 8.333% * 0.2715% (0.83 0.02 0.02) = 0.272%
QB GLU- 60 - HA2 GLY 40 8.333% * 0.2603% (0.80 0.02 0.02) = 0.260%
HG3 GLU- 3 - HA2 GLY 40 8.333% * 0.2361% (0.72 0.02 0.02) = 0.236%
HB2 LYS+ 58 - HA2 GLY 40 8.333% * 0.1710% (0.53 0.02 0.02) = 0.171%
HB3 LYS+ 33 - HA2 GLY 40 8.333% * 0.0811% (0.25 0.02 0.02) = 0.081%
HG3 PRO 17 - HA2 GLY 40 8.333% * 0.0724% (0.22 0.02 0.02) = 0.072%
QB LYS+ 32 - HA2 GLY 40 8.333% * 0.0643% (0.20 0.02 0.02) = 0.064%
HB VAL 82 - HA2 GLY 40 8.333% * 0.0643% (0.20 0.02 0.02) = 0.064%
Peak 1899 (0.88, 3.75, 46.07 ppm):
8 chemical-shift based assignments, quality = 0.68, support = 2.4, residual support = 4.75:
QG2 THR 10 - HA2 GLY 40 12.500% * 53.1599% (0.80 2.76 3.72) = 53.160% kept
QG2 VAL 38 - HA2 GLY 40 12.500% * 35.5510% (0.61 2.44 7.23) = 35.551% kept
QD2 LEU 37 - HA2 GLY 40 12.500% * 8.1380% (0.45 0.76 2.53) = 8.138% kept
QD1 LEU 68 - HA2 GLY 40 12.500% * 1.1725% (0.37 0.13 0.02) = 1.173% kept
QD1 ILE 9 - HA2 GLY 40 12.500% * 0.7250% (0.17 0.17 0.02) = 0.725%
QD1 LEU 7 - HA2 GLY 40 12.500% * 0.4548% (0.94 0.02 0.02) = 0.455%
QG1 VAL 114 - HA2 GLY 40 12.500% * 0.4312% (0.89 0.02 0.02) = 0.431%
QD1 LEU 50 - HA2 GLY 40 12.500% * 0.3675% (0.76 0.02 0.02) = 0.367%
Peak 1901 (0.96, 4.05, 46.07 ppm):
5 chemical-shift based assignments, quality = 0.774, support = 2.31, residual support = 10.4:
QG2 THR 10 - HA1 GLY 40 20.000% * 43.5443% (0.95 2.26 3.72) = 43.544% kept
QG2 VAL 43 - HA1 GLY 40 20.000% * 28.2093% (0.85 1.63 0.28) = 28.209% kept
QG2 THR 41 - HA1 GLY 40 20.000% * 27.8431% (0.44 3.12 31.32) = 27.843% kept
HG LEU 57 - HA1 GLY 40 20.000% * 0.2095% (0.51 0.02 0.02) = 0.209%
HG3 ARG+ 74 - HA1 GLY 40 20.000% * 0.1938% (0.48 0.02 0.02) = 0.194%
Peak 1902 (0.86, 4.05, 46.07 ppm):
13 chemical-shift based assignments, quality = 0.688, support = 2.42, residual support = 23.9:
QG2 VAL 39 - HA1 GLY 40 7.692% * 45.3947% (0.71 3.51 50.20) = 45.395% kept
QG2 THR 10 - HA1 GLY 40 7.692% * 30.0413% (0.73 2.26 3.72) = 30.041% kept
QG2 VAL 84 - HA1 GLY 40 7.692% * 10.2420% (0.48 1.18 0.02) = 10.242% kept
QG2 ILE 9 - HA1 GLY 40 7.692% * 3.5534% (0.75 0.26 0.02) = 3.553% kept
QD1 ILE 9 - HA1 GLY 40 7.692% * 2.8943% (0.85 0.19 0.02) = 2.894% kept
HG LEU 71 - HA1 GLY 40 7.692% * 2.3146% (0.30 0.42 0.74) = 2.315% kept
QD1 LEU 68 - HA1 GLY 40 7.692% * 2.3113% (0.98 0.13 0.02) = 2.311% kept
QG1 VAL 84 - HA1 GLY 40 7.692% * 2.1483% (0.78 0.15 0.02) = 2.148% kept
QD2 LEU 37 - HA1 GLY 40 7.692% * 0.3557% (0.98 0.02 2.53) = 0.356%
QD1 LEU 50 - HA1 GLY 40 7.692% * 0.2978% (0.82 0.02 0.02) = 0.298%
QD1 LEU 7 - HA1 GLY 40 7.692% * 0.2162% (0.59 0.02 0.02) = 0.216%
QG2 ILE 79 - HA1 GLY 40 7.692% * 0.1598% (0.44 0.02 0.02) = 0.160%
QG1 VAL 114 - HA1 GLY 40 7.692% * 0.0706% (0.19 0.02 0.02) = 0.071%
Peak 1903 (4.52, 4.52, 59.99 ppm):
2 diagonal assignments:
* HA THR 41 - HA THR 41 (0.96) kept
HA THR 14 - HA THR 14 (0.05) kept
Peak 1905 (7.72, 4.52, 59.99 ppm):
6 chemical-shift based assignments, quality = 0.905, support = 3.43, residual support = 25.0:
O HN THR 42 - HA THR 41 16.667% * 93.8586% (0.94 10.0 3.56 26.43) = 93.859% kept
HN LYS+ 34 - HA THR 41 16.667% * 4.7931% (0.50 1.0 1.90 4.20) = 4.793% kept
HN VAL 73 - HA THR 41 16.667% * 0.7831% (0.36 1.0 0.44 0.02) = 0.783%
HN THR 42 - HA THR 14 16.667% * 0.5494% (0.17 1.0 0.64 1.58) = 0.549%
HN LYS+ 34 - HA THR 14 16.667% * 0.0092% (0.09 1.0 0.02 0.02) = 0.009%
HN VAL 73 - HA THR 14 16.667% * 0.0066% (0.07 1.0 0.02 0.02) = 0.007%
Peak 1906 (7.32, 4.52, 59.99 ppm):
8 chemical-shift based assignments, quality = 0.697, support = 4.16, residual support = 29.8:
O HN THR 41 - HA THR 41 12.500% * 76.8578% (0.80 10.0 4.61 32.61) = 76.858% kept
O HN THR 14 - HA THR 14 12.500% * 15.5304% (0.16 10.0 3.40 30.08) = 15.530% kept
HN THR 14 - HA THR 41 12.500% * 5.0324% (0.88 1.0 1.18 0.17) = 5.032% kept
HN VAL 38 - HA THR 41 12.500% * 2.5417% (0.50 1.0 1.05 2.99) = 2.542% kept
HN THR 41 - HA THR 14 12.500% * 0.0141% (0.15 1.0 0.02 0.17) = 0.014%
HD22 ASN 12 - HA THR 41 12.500% * 0.0125% (0.13 1.0 0.02 1.60) = 0.012%
HN VAL 38 - HA THR 14 12.500% * 0.0089% (0.09 1.0 0.02 0.02) = 0.009%
HD22 ASN 12 - HA THR 14 12.500% * 0.0023% (0.02 1.0 0.02 14.89) = 0.002%
Peak 1907 (3.85, 4.52, 59.99 ppm):
24 chemical-shift based assignments, quality = 0.492, support = 3.06, residual support = 31.1:
O T HB THR 41 - HA THR 41 4.167% * 91.7011% (0.50 10.0 10.00 3.20 32.61) = 91.701% kept
HA VAL 39 - HA THR 41 4.167% * 6.9362% (0.43 1.0 1.00 1.78 17.22) = 6.936% kept
T HB3 SER 45 - HA THR 41 4.167% * 0.2689% (0.15 1.0 10.00 0.02 1.88) = 0.269%
HD2 PRO 17 - HA THR 41 4.167% * 0.1682% (0.92 1.0 1.00 0.02 0.02) = 0.168%
T HB THR 41 - HA THR 14 4.167% * 0.1677% (0.09 1.0 10.00 0.02 0.17) = 0.168%
QB SER 103 - HA THR 41 4.167% * 0.1609% (0.88 1.0 1.00 0.02 0.02) = 0.161%
HA1 GLY 64 - HA THR 41 4.167% * 0.1332% (0.73 1.0 1.00 0.02 0.02) = 0.133%
QB SER 95 - HA THR 41 4.167% * 0.0917% (0.50 1.0 1.00 0.02 0.02) = 0.092%
QB SER 113 - HA THR 41 4.167% * 0.0717% (0.39 1.0 1.00 0.02 0.02) = 0.072%
HA1 GLY 108 - HA THR 41 4.167% * 0.0485% (0.27 1.0 1.00 0.02 0.02) = 0.048%
HB3 SER 67 - HA THR 41 4.167% * 0.0388% (0.21 1.0 1.00 0.02 0.02) = 0.039%
HD2 PRO 17 - HA THR 14 4.167% * 0.0308% (0.17 1.0 1.00 0.02 0.02) = 0.031%
QB SER 103 - HA THR 14 4.167% * 0.0294% (0.16 1.0 1.00 0.02 0.02) = 0.029%
HA LEU 68 - HA THR 41 4.167% * 0.0269% (0.15 1.0 1.00 0.02 0.02) = 0.027%
HA LEU 31 - HA THR 41 4.167% * 0.0269% (0.15 1.0 1.00 0.02 0.02) = 0.027%
HA1 GLY 64 - HA THR 14 4.167% * 0.0244% (0.13 1.0 1.00 0.02 0.02) = 0.024%
QB SER 95 - HA THR 14 4.167% * 0.0168% (0.09 1.0 1.00 0.02 0.02) = 0.017%
HA VAL 39 - HA THR 14 4.167% * 0.0143% (0.08 1.0 1.00 0.02 0.02) = 0.014%
QB SER 113 - HA THR 14 4.167% * 0.0131% (0.07 1.0 1.00 0.02 0.02) = 0.013%
HA1 GLY 108 - HA THR 14 4.167% * 0.0089% (0.05 1.0 1.00 0.02 0.29) = 0.009%
HB3 SER 67 - HA THR 14 4.167% * 0.0071% (0.04 1.0 1.00 0.02 0.02) = 0.007%
HB3 SER 45 - HA THR 14 4.167% * 0.0049% (0.03 1.0 1.00 0.02 0.02) = 0.005%
HA LEU 68 - HA THR 14 4.167% * 0.0049% (0.03 1.0 1.00 0.02 0.02) = 0.005%
HA LEU 31 - HA THR 14 4.167% * 0.0049% (0.03 1.0 1.00 0.02 0.02) = 0.005%
Peak 1908 (0.96, 4.52, 59.99 ppm):
10 chemical-shift based assignments, quality = 0.416, support = 2.66, residual support = 18.3:
O T QG2 THR 41 - HA THR 41 10.000% * 49.8197% (0.24 10.0 10.00 3.54 32.61) = 49.820% kept
QG2 THR 10 - HA THR 41 10.000% * 20.7463% (0.92 1.0 1.00 2.16 5.24) = 20.746% kept
QG2 VAL 43 - HA THR 41 10.000% * 14.4747% (0.62 1.0 1.00 2.24 4.67) = 14.475% kept
T QG2 VAL 43 - HA THR 14 10.000% * 9.8430% (0.11 1.0 10.00 0.83 2.66) = 9.843% kept
T QG2 THR 41 - HA THR 14 10.000% * 2.7345% (0.04 1.0 10.00 0.60 0.17) = 2.734% kept
QG2 THR 10 - HA THR 14 10.000% * 2.0297% (0.17 1.0 1.00 1.15 2.77) = 2.030% kept
HG LEU 57 - HA THR 41 10.000% * 0.1527% (0.73 1.0 1.00 0.02 0.02) = 0.153%
HG3 ARG+ 74 - HA THR 41 10.000% * 0.1451% (0.70 1.0 1.00 0.02 0.02) = 0.145%
HG LEU 57 - HA THR 14 10.000% * 0.0279% (0.13 1.0 1.00 0.02 0.02) = 0.028%
HG3 ARG+ 74 - HA THR 14 10.000% * 0.0265% (0.13 1.0 1.00 0.02 0.02) = 0.027%
Peak 1909 (8.03, 4.42, 29.57 ppm):
6 chemical-shift based assignments, quality = 0.911, support = 5.55, residual support = 9.43:
HN ASP- 44 - HB THR 42 16.667% * 87.3765% (0.97 6.17 10.79) = 87.377% kept
HN LEU 35 - HB THR 42 16.667% * 7.7884% (0.30 1.77 0.02) = 7.788% kept
HN LYS+ 92 - HB THR 42 16.667% * 4.3864% (0.88 0.34 0.02) = 4.386% kept
HN PHE 91 - HB THR 42 16.667% * 0.2705% (0.24 0.08 0.02) = 0.271%
HN VAL 114 - HB THR 42 16.667% * 0.1281% (0.44 0.02 0.02) = 0.128%
HN LYS+ 109 - HB THR 42 16.667% * 0.0500% (0.17 0.02 0.02) = 0.050%
Peak 1910 (8.89, 4.42, 29.57 ppm):
3 chemical-shift based assignments, quality = 0.666, support = 6.05, residual support = 43.1:
HN VAL 43 - HB THR 42 33.333% * 98.5235% (0.67 6.13 43.73) = 98.523% kept
HN LEU 7 - HB THR 42 33.333% * 1.4133% (0.17 0.35 0.02) = 1.413% kept
HN MET 18 - HB THR 42 33.333% * 0.0633% (0.13 0.02 0.02) = 0.063%
Peak 1911 (4.43, 1.18, 63.55 ppm):
8 chemical-shift based assignments, quality = 0.683, support = 3.35, residual support = 23.2:
O T HB THR 42 - QG2 THR 42 12.500% * 99.3861% (0.69 10.0 10.00 3.37 23.30) = 99.386% kept
HA TYR 107 - QG2 THR 42 12.500% * 0.1369% (0.95 1.0 1.00 0.02 0.02) = 0.137%
HA SER 103 - QG2 THR 42 12.500% * 0.1336% (0.92 1.0 1.00 0.02 0.02) = 0.134%
HA SER 113 - QG2 THR 42 12.500% * 0.1209% (0.84 1.0 1.00 0.02 0.02) = 0.121%
HA TYR 77 - QG2 THR 42 12.500% * 0.0936% (0.65 1.0 1.00 0.02 0.02) = 0.094%
HA1 GLY 59 - QG2 THR 42 12.500% * 0.0543% (0.38 1.0 1.00 0.02 0.02) = 0.054%
HA GLN 56 - QG2 THR 42 12.500% * 0.0494% (0.34 1.0 1.00 0.02 0.02) = 0.049%
HA MET 102 - QG2 THR 42 12.500% * 0.0253% (0.18 1.0 1.00 0.02 0.02) = 0.025%
Peak 1912 (8.89, 1.18, 63.55 ppm):
2 chemical-shift based assignments, quality = 0.716, support = 5.6, residual support = 42.9:
HN VAL 43 - QG2 THR 42 50.000% * 98.1295% (0.73 5.70 43.73) = 98.130% kept
HN LEU 7 - QG2 THR 42 50.000% * 1.8705% (0.20 0.40 0.02) = 1.870% kept
Peak 1913 (7.72, 1.18, 63.55 ppm):
3 chemical-shift based assignments, quality = 0.815, support = 4.06, residual support = 18.3:
HN THR 42 - QG2 THR 42 33.333% * 75.1163% (0.84 4.84 23.30) = 75.116% kept
HN LYS+ 34 - QG2 THR 42 33.333% * 24.5025% (0.76 1.73 3.14) = 24.503% kept
HN VAL 73 - QG2 THR 42 33.333% * 0.3812% (0.20 0.10 0.02) = 0.381%
Peak 1914 (8.89, 4.62, 60.63 ppm):
2 chemical-shift based assignments, quality = 0.593, support = 5.57, residual support = 43.5:
O HN VAL 43 - HA THR 42 50.000% * 99.5319% (0.60 10.0 5.60 43.73) = 99.532% kept
HN LEU 7 - HA THR 42 50.000% * 0.4681% (0.16 1.0 0.35 0.02) = 0.468%
Peak 1915 (0.96, 0.96, 60.31 ppm):
1 diagonal assignment:
* QG2 THR 41 - QG2 THR 41 (0.20) kept
Peak 1917 (7.72, 0.96, 60.31 ppm):
3 chemical-shift based assignments, quality = 0.361, support = 3.9, residual support = 19.1:
HN THR 42 - QG2 THR 41 33.333% * 67.0869% (0.37 4.66 26.43) = 67.087% kept
HN LYS+ 34 - QG2 THR 41 33.333% * 31.7955% (0.34 2.41 4.20) = 31.795% kept
HN VAL 73 - QG2 THR 41 33.333% * 1.1176% (0.09 0.33 0.02) = 1.118% kept
Peak 1918 (7.33, 0.96, 60.31 ppm):
5 chemical-shift based assignments, quality = 0.419, support = 3.72, residual support = 24.5:
HN THR 41 - QG2 THR 41 20.000% * 73.3234% (0.44 4.69 32.61) = 73.323% kept
HN VAL 38 - QG2 THR 41 20.000% * 17.9687% (0.41 1.23 2.99) = 17.969% kept
HN THR 14 - QG2 THR 41 20.000% * 6.6614% (0.24 0.80 0.17) = 6.661% kept
QE PHE 16 - QG2 THR 41 20.000% * 1.9050% (0.18 0.29 0.02) = 1.905% kept
HD22 ASN 12 - QG2 THR 41 20.000% * 0.1415% (0.20 0.02 1.60) = 0.142%
Peak 1919 (4.52, 0.96, 60.31 ppm):
11 chemical-shift based assignments, quality = 0.435, support = 3.38, residual support = 30.0:
O T HA THR 41 - QG2 THR 41 9.091% * 91.7210% (0.44 10.0 10.00 3.54 32.61) = 91.721% kept
HA SER 45 - QG2 THR 41 9.091% * 7.2166% (0.37 1.0 1.00 1.87 1.88) = 7.217% kept
HB THR 11 - QG2 THR 41 9.091% * 0.3015% (0.31 1.0 1.00 0.09 0.39) = 0.301%
T HA THR 14 - QG2 THR 41 9.091% * 0.2308% (0.11 1.0 10.00 0.02 0.17) = 0.231%
T HB THR 10 - QG2 THR 41 9.091% * 0.1621% (0.08 1.0 10.00 0.02 5.24) = 0.162%
HA PRO 23 - QG2 THR 41 9.091% * 0.0923% (0.45 1.0 1.00 0.02 0.02) = 0.092%
HA LYS+ 20 - QG2 THR 41 9.091% * 0.0803% (0.39 1.0 1.00 0.02 0.02) = 0.080%
HA PHE 91 - QG2 THR 41 9.091% * 0.0741% (0.36 1.0 1.00 0.02 0.02) = 0.074%
HA ASP- 93 - QG2 THR 41 9.091% * 0.0487% (0.24 1.0 1.00 0.02 0.02) = 0.049%
HA MET 96 - QG2 THR 41 9.091% * 0.0380% (0.18 1.0 1.00 0.02 0.02) = 0.038%
HA TYR 100 - QG2 THR 41 9.091% * 0.0347% (0.17 1.0 1.00 0.02 0.02) = 0.035%
Peak 1920 (3.85, 0.96, 60.31 ppm):
12 chemical-shift based assignments, quality = 0.197, support = 3.06, residual support = 25.1:
O T HB THR 41 - QG2 THR 41 8.333% * 73.7220% (0.24 10.0 10.00 3.34 32.61) = 73.722% kept
T HB3 SER 45 - QG2 THR 41 8.333% * 21.6203% (0.07 1.0 10.00 2.54 1.88) = 21.620% kept
HA VAL 39 - QG2 THR 41 8.333% * 4.0412% (0.20 1.0 1.00 1.29 17.22) = 4.041% kept
HD2 PRO 17 - QG2 THR 41 8.333% * 0.1352% (0.43 1.0 1.00 0.02 0.02) = 0.135%
QB SER 103 - QG2 THR 41 8.333% * 0.1294% (0.41 1.0 1.00 0.02 0.02) = 0.129%
HA1 GLY 64 - QG2 THR 41 8.333% * 0.1071% (0.34 1.0 1.00 0.02 0.02) = 0.107%
QB SER 95 - QG2 THR 41 8.333% * 0.0737% (0.24 1.0 1.00 0.02 0.02) = 0.074%
QB SER 113 - QG2 THR 41 8.333% * 0.0576% (0.18 1.0 1.00 0.02 0.02) = 0.058%
HA1 GLY 108 - QG2 THR 41 8.333% * 0.0390% (0.12 1.0 1.00 0.02 0.02) = 0.039%
HB3 SER 67 - QG2 THR 41 8.333% * 0.0312% (0.10 1.0 1.00 0.02 0.02) = 0.031%
HA LEU 68 - QG2 THR 41 8.333% * 0.0216% (0.07 1.0 1.00 0.02 0.02) = 0.022%
HA LEU 31 - QG2 THR 41 8.333% * 0.0216% (0.07 1.0 1.00 0.02 0.02) = 0.022%
Peak 1921 (4.86, 0.96, 60.31 ppm):
5 chemical-shift based assignments, quality = 0.391, support = 1.13, residual support = 2.22:
HA ASP- 83 - QG2 THR 41 20.000% * 84.9657% (0.40 1.00 1.33 2.11) = 84.966% kept
T HA THR 10 - QG2 THR 41 20.000% * 8.0912% (0.25 10.00 0.02 5.24) = 8.091% kept
HA ASP- 54 - QG2 THR 41 20.000% * 5.4111% (0.44 1.00 0.08 0.02) = 5.411% kept
HA ILE 79 - QG2 THR 41 20.000% * 1.2817% (0.40 1.00 0.02 0.02) = 1.282% kept
HA ASN 12 - QG2 THR 41 20.000% * 0.2503% (0.08 1.00 0.02 1.60) = 0.250%
Peak 1922 (8.64, 0.96, 60.31 ppm):
5 chemical-shift based assignments, quality = 0.313, support = 2.16, residual support = 3.74:
HN VAL 84 - QG2 THR 41 20.000% * 55.5325% (0.25 2.95 6.21) = 55.532% kept
HN THR 85 - QG2 THR 41 20.000% * 39.4939% (0.41 1.29 0.73) = 39.494% kept
HN VAL 82 - QG2 THR 41 20.000% * 4.7252% (0.18 0.35 0.02) = 4.725% kept
HN MET 1 - QG2 THR 41 20.000% * 0.1318% (0.09 0.02 0.02) = 0.132%
HN LEU 61 - QG2 THR 41 20.000% * 0.1166% (0.08 0.02 0.02) = 0.117%
Peak 1923 (2.84, 0.96, 60.31 ppm):
2 chemical-shift based assignments, quality = 0.107, support = 1.31, residual support = 1.86:
HB3 ASN 12 - QG2 THR 41 50.000% * 50.1321% (0.15 0.75 1.60) = 50.132% kept
HB2 ASP- 83 - QG2 THR 41 50.000% * 49.8679% (0.06 1.88 2.11) = 49.868% kept
Not enough quality.
Peak unassigned.
Peak 1924 (2.42, 0.96, 60.31 ppm):
3 chemical-shift based assignments, quality = 0.372, support = 1.94, residual support = 3.49:
HG3 MET 26 - QG2 THR 41 33.333% * 74.3941% (0.45 2.09 4.06) = 74.394% kept
HB3 ASP- 83 - QG2 THR 41 33.333% * 21.5987% (0.17 1.61 2.11) = 21.599% kept
HB3 ASP- 55 - QG2 THR 41 33.333% * 4.0072% (0.06 0.83 0.47) = 4.007% kept
Peak 1925 (2.21, 0.96, 60.31 ppm):
12 chemical-shift based assignments, quality = 0.432, support = 4.91, residual support = 40.2:
T HG3 GLU- 36 - QG2 THR 41 8.333% * 95.6825% (0.44 10.00 5.09 41.85) = 95.682% kept
HB2 MET 26 - QG2 THR 41 8.333% * 3.1811% (0.22 1.00 1.35 4.06) = 3.181% kept
HB2 LEU 68 - QG2 THR 41 8.333% * 0.4949% (0.17 1.00 0.27 0.02) = 0.495%
HG2 PRO 23 - QG2 THR 41 8.333% * 0.3257% (0.37 1.00 0.08 0.02) = 0.326%
HG2 GLN 49 - QG2 THR 41 8.333% * 0.0586% (0.27 1.00 0.02 0.02) = 0.059%
HG2 GLU- 3 - QG2 THR 41 8.333% * 0.0547% (0.25 1.00 0.02 0.02) = 0.055%
QG GLU- 89 - QG2 THR 41 8.333% * 0.0470% (0.22 1.00 0.02 0.02) = 0.047%
HG LEU 68 - QG2 THR 41 8.333% * 0.0470% (0.22 1.00 0.02 0.02) = 0.047%
HG3 GLU- 19 - QG2 THR 41 8.333% * 0.0362% (0.17 1.00 0.02 0.02) = 0.036%
QG GLU- 101 - QG2 THR 41 8.333% * 0.0268% (0.12 1.00 0.02 0.02) = 0.027%
QG GLU- 94 - QG2 THR 41 8.333% * 0.0241% (0.11 1.00 0.02 0.02) = 0.024%
QG GLU- 98 - QG2 THR 41 8.333% * 0.0215% (0.10 1.00 0.02 0.02) = 0.021%
Peak 1926 (1.75, 0.96, 60.31 ppm):
9 chemical-shift based assignments, quality = 0.41, support = 2.66, residual support = 9.02:
HB2 LEU 37 - QG2 THR 41 11.111% * 36.3912% (0.42 3.82 13.41) = 36.391% kept
HD2 LYS+ 34 - QG2 THR 41 11.111% * 23.2480% (0.45 2.31 4.20) = 23.248% kept
HB3 LEU 71 - QG2 THR 41 11.111% * 22.3758% (0.45 2.23 8.25) = 22.376% kept
QD1 LEU 71 - QG2 THR 41 11.111% * 8.3139% (0.37 0.99 8.25) = 8.314% kept
HG LEU 37 - QG2 THR 41 11.111% * 4.6817% (0.07 3.01 13.41) = 4.682% kept
QB ARG+ 78 - QG2 THR 41 11.111% * 2.2356% (0.40 0.25 0.02) = 2.236% kept
QB LYS+ 109 - QG2 THR 41 11.111% * 2.1519% (0.39 0.25 0.02) = 2.152% kept
HD2 LYS+ 33 - QG2 THR 41 11.111% * 0.5667% (0.09 0.28 0.02) = 0.567%
HB2 LEU 61 - QG2 THR 41 11.111% * 0.0353% (0.08 0.02 0.02) = 0.035%
Peak 1927 (1.94, 0.96, 60.31 ppm):
8 chemical-shift based assignments, quality = 0.241, support = 3.66, residual support = 17.6:
T HB2 MET 46 - QG2 THR 41 12.500% * 61.5014% (0.27 10.00 2.78 6.36) = 61.501% kept
T HB3 GLU- 36 - QG2 THR 41 12.500% * 31.2964% (0.14 10.00 5.92 41.85) = 31.296% kept
HB2 LEU 71 - QG2 THR 41 12.500% * 7.0308% (0.44 1.00 1.41 8.25) = 7.031% kept
HB3 GLU- 19 - QG2 THR 41 12.500% * 0.0775% (0.34 1.00 0.02 0.02) = 0.077%
HB3 GLN 56 - QG2 THR 41 12.500% * 0.0313% (0.14 1.00 0.02 0.02) = 0.031%
HG3 PRO 23 - QG2 THR 41 12.500% * 0.0313% (0.14 1.00 0.02 0.02) = 0.031%
QB GLU- 94 - QG2 THR 41 12.500% * 0.0156% (0.07 1.00 0.02 0.02) = 0.016%
HB2 LYS+ 33 - QG2 THR 41 12.500% * 0.0156% (0.07 1.00 0.02 0.02) = 0.016%
Peak 1928 (5.09, 0.96, 60.31 ppm):
2 chemical-shift based assignments, quality = 0.218, support = 2.26, residual support = 6.36:
T HA MET 46 - QG2 THR 41 50.000% * 99.9543% (0.22 10.00 2.26 6.36) = 99.954% kept
HA THR 11 - QG2 THR 41 50.000% * 0.0457% (0.10 1.00 0.02 0.39) = 0.046%
Peak 1929 (0.98, 4.42, 29.57 ppm):
5 chemical-shift based assignments, quality = 0.855, support = 4.13, residual support = 33.2:
QG2 VAL 43 - HB THR 42 20.000% * 47.4646% (0.93 5.31 43.73) = 47.465% kept
QG2 THR 41 - HB THR 42 20.000% * 29.3726% (0.90 3.37 26.43) = 29.373% kept
QG2 THR 10 - HB THR 42 20.000% * 12.8394% (0.96 1.38 1.17) = 12.839% kept
QG1 VAL 43 - HB THR 42 20.000% * 10.2903% (0.24 4.37 43.73) = 10.290% kept
QG1 VAL 38 - HB THR 42 20.000% * 0.0331% (0.17 0.02 0.02) = 0.033%
Peak 1930 (1.77, 3.69, 25.04 ppm):
9 chemical-shift based assignments, quality = 0.801, support = 0.626, residual support = 0.552:
HB2 LEU 61 - HA VAL 43 11.111% * 25.4620% (1.00 0.69 0.11) = 25.462% kept
HD2 LYS+ 20 - HA VAL 43 11.111% * 23.7796% (0.95 0.68 1.04) = 23.780% kept
QB GLU- 3 - HA VAL 43 11.111% * 19.8309% (0.69 0.78 0.28) = 19.831% kept
HB3 LYS+ 66 - HA VAL 43 11.111% * 14.8947% (0.92 0.44 0.11) = 14.895% kept
QB ARG+ 78 - HA VAL 43 11.111% * 5.7682% (0.38 0.42 0.02) = 5.768% kept
HD2 LYS+ 34 - HA VAL 43 11.111% * 4.0699% (0.18 0.63 5.00) = 4.070% kept
HB3 LEU 71 - HA VAL 43 11.111% * 3.5132% (0.20 0.48 0.02) = 3.513% kept
QD1 LEU 71 - HA VAL 43 11.111% * 1.5006% (0.45 0.09 0.02) = 1.501% kept
QB LYS+ 109 - HA VAL 43 11.111% * 1.1811% (0.41 0.08 0.02) = 1.181% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 1931 (1.01, 3.69, 25.04 ppm):
6 chemical-shift based assignments, quality = 0.956, support = 3.66, residual support = 71.0:
O T QG1 VAL 43 - HA VAL 43 16.667% * 87.1476% (0.97 10.0 10.00 4.00 81.12) = 87.148% kept
QG2 THR 10 - HA VAL 43 16.667% * 7.5349% (1.00 1.0 1.00 1.67 1.48) = 7.535% kept
QG1 VAL 38 - HA VAL 43 16.667% * 3.3788% (1.00 1.0 1.00 0.75 3.97) = 3.379% kept
QG2 THR 41 - HA VAL 43 16.667% * 1.7825% (0.31 1.0 1.00 1.28 4.67) = 1.783% kept
QG2 THR 106 - HA VAL 43 16.667% * 0.0871% (0.97 1.0 1.00 0.02 0.02) = 0.087%
QG2 THR 62 - HA VAL 43 16.667% * 0.0690% (0.76 1.0 1.00 0.02 0.02) = 0.069%
Peak 1932 (0.97, 3.69, 25.04 ppm):
5 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 71.9:
O T QG2 VAL 43 - HA VAL 43 20.000% * 88.2112% (1.00 10.0 10.00 4.84 81.12) = 88.211% kept
QG2 THR 10 - HA VAL 43 20.000% * 7.2168% (0.98 1.0 1.00 1.67 1.48) = 7.217% kept
QG2 THR 41 - HA VAL 43 20.000% * 4.1057% (0.73 1.0 1.00 1.28 4.67) = 4.106% kept
T HG LEU 57 - HA VAL 43 20.000% * 0.2458% (0.28 1.0 10.00 0.02 0.02) = 0.246%
T HG3 ARG+ 74 - HA VAL 43 20.000% * 0.2204% (0.25 1.0 10.00 0.02 0.02) = 0.220%
Peak 1933 (1.01, 2.08, 32.16 ppm):
6 chemical-shift based assignments, quality = 0.451, support = 2.95, residual support = 54.9:
O T QG1 VAL 43 - HB VAL 43 16.667% * 66.1957% (0.46 10.0 10.00 4.00 81.12) = 66.196% kept
T QG1 VAL 38 - HB VAL 43 16.667% * 25.6648% (0.47 1.0 10.00 0.75 3.97) = 25.665% kept
QG2 THR 10 - HB VAL 43 16.667% * 5.6486% (0.47 1.0 1.00 1.65 1.48) = 5.649% kept
QG2 THR 41 - HB VAL 43 16.667% * 1.3047% (0.15 1.0 1.00 1.23 4.67) = 1.305% kept
T QG2 THR 106 - HB VAL 43 16.667% * 0.6620% (0.46 1.0 10.00 0.02 0.02) = 0.662%
T QG2 THR 62 - HB VAL 43 16.667% * 0.5242% (0.36 1.0 10.00 0.02 0.02) = 0.524%
Peak 1934 (0.97, 2.08, 32.16 ppm):
5 chemical-shift based assignments, quality = 0.431, support = 4.48, residual support = 72.5:
O T QG2 VAL 43 - HB VAL 43 20.000% * 89.0583% (0.44 10.0 10.00 4.84 81.12) = 89.058% kept
QG2 THR 10 - HB VAL 43 20.000% * 7.7306% (0.46 1.0 1.00 1.65 1.48) = 7.731% kept
QG2 THR 41 - HB VAL 43 20.000% * 3.1282% (0.25 1.0 1.00 1.23 4.67) = 3.128% kept
HG LEU 57 - HB VAL 43 20.000% * 0.0433% (0.21 1.0 1.00 0.02 0.02) = 0.043%
HG3 ARG+ 74 - HB VAL 43 20.000% * 0.0397% (0.19 1.0 1.00 0.02 0.02) = 0.040%
Peak 1935 (1.76, 0.97, 61.28 ppm):
9 chemical-shift based assignments, quality = 0.735, support = 1.12, residual support = 1.65:
HD2 LYS+ 34 - QG2 VAL 43 11.111% * 28.3000% (0.76 1.87 5.00) = 28.300% kept
HB2 LEU 37 - QG2 VAL 43 11.111% * 15.6947% (0.57 1.40 0.97) = 15.695% kept
QD1 LEU 71 - QG2 VAL 43 11.111% * 15.4633% (0.99 0.79 0.02) = 15.463% kept
QB ARG+ 78 - QG2 VAL 43 11.111% * 10.1698% (0.97 0.53 0.02) = 10.170% kept
HB2 LEU 61 - QG2 VAL 43 11.111% * 7.0678% (0.53 0.68 0.11) = 7.068% kept
HD2 LYS+ 20 - QG2 VAL 43 11.111% * 6.3569% (0.34 0.94 1.04) = 6.357% kept
HB3 LEU 71 - QG2 VAL 43 11.111% * 6.3239% (0.80 0.40 0.02) = 6.324% kept
QB LYS+ 109 - QG2 VAL 43 11.111% * 5.3742% (0.98 0.28 0.02) = 5.374% kept
HB3 LYS+ 66 - QG2 VAL 43 11.111% * 5.2492% (0.31 0.86 0.11) = 5.249% kept
Peak 1936 (1.85, 0.97, 61.28 ppm):
11 chemical-shift based assignments, quality = 0.461, support = 1.61, residual support = 1.88:
HB2 LEU 35 - QG2 VAL 43 9.091% * 33.5864% (0.20 3.10 3.33) = 33.586% kept
HG LEU 35 - QG2 VAL 43 9.091% * 21.2185% (0.20 1.96 3.33) = 21.219% kept
HG3 PRO 17 - QG2 VAL 43 9.091% * 16.7638% (0.98 0.31 0.17) = 16.764% kept
HG2 LYS+ 32 - QG2 VAL 43 9.091% * 15.8245% (0.57 0.51 0.15) = 15.825% kept
HB VAL 82 - QG2 VAL 43 9.091% * 8.8439% (0.99 0.16 0.02) = 8.844% kept
QB LYS+ 32 - QG2 VAL 43 9.091% * 1.0846% (0.99 0.02 0.15) = 1.085% kept
HB2 LYS+ 58 - QG2 VAL 43 9.091% * 0.7946% (0.73 0.02 0.02) = 0.795%
HB2 LEU 50 - QG2 VAL 43 9.091% * 0.7516% (0.69 0.02 0.02) = 0.752%
QB GLU- 60 - QG2 VAL 43 9.091% * 0.4906% (0.45 0.02 0.02) = 0.491%
HB2 LYS+ 69 - QG2 VAL 43 9.091% * 0.4499% (0.41 0.02 0.02) = 0.450%
QB GLU- 98 - QG2 VAL 43 9.091% * 0.1916% (0.18 0.02 0.02) = 0.192%
Peak 1937 (4.85, 0.97, 61.28 ppm):
5 chemical-shift based assignments, quality = 0.826, support = 0.0606, residual support = 0.171:
HA ILE 79 - QG2 VAL 43 20.000% * 50.1486% (1.00 0.08 0.02) = 50.149% kept
HA ASN 12 - QG2 VAL 43 20.000% * 18.2475% (0.34 0.08 0.02) = 18.248% kept
HA ASP- 54 - QG2 VAL 43 20.000% * 12.4352% (0.97 0.02 0.02) = 12.435% kept
HA THR 10 - QG2 VAL 43 20.000% * 10.3177% (0.80 0.02 1.48) = 10.318% kept
HA ASP- 83 - QG2 VAL 43 20.000% * 8.8510% (0.69 0.02 0.02) = 8.851% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1938 (4.47, 0.97, 61.28 ppm):
7 chemical-shift based assignments, quality = 0.732, support = 2.53, residual support = 36.0:
HA ASP- 44 - QG2 VAL 43 14.286% * 55.3922% (0.98 1.00 3.91 63.42) = 55.392% kept
T HA THR 14 - QG2 VAL 43 14.286% * 33.5002% (0.28 10.00 0.83 2.66) = 33.500% kept
HA ALA 13 - QG2 VAL 43 14.286% * 10.6492% (0.90 1.00 0.82 0.10) = 10.649% kept
HA THR 62 - QG2 VAL 43 14.286% * 0.1755% (0.61 1.00 0.02 0.02) = 0.175%
HA ASP- 90 - QG2 VAL 43 14.286% * 0.1297% (0.45 1.00 0.02 0.11) = 0.130%
HA MET 102 - QG2 VAL 43 14.286% * 0.1086% (0.38 1.00 0.02 0.02) = 0.109%
HA MET 96 - QG2 VAL 43 14.286% * 0.0446% (0.15 1.00 0.02 0.02) = 0.045%
Peak 1939 (3.88, 1.00, 63.87 ppm):
10 chemical-shift based assignments, quality = 0.825, support = 1.6, residual support = 8.88:
T HA VAL 38 - QG1 VAL 43 10.000% * 56.6930% (0.76 10.00 2.04 3.97) = 56.693% kept
T HB3 SER 45 - QG1 VAL 43 10.000% * 37.4809% (0.95 10.00 1.07 17.37) = 37.481% kept
HA LYS+ 33 - QG1 VAL 43 10.000% * 2.3227% (0.84 1.00 0.75 0.88) = 2.323% kept
HB THR 41 - QG1 VAL 43 10.000% * 2.0495% (0.53 1.00 1.05 4.67) = 2.050% kept
HA VAL 39 - QG1 VAL 43 10.000% * 1.2045% (0.61 1.00 0.54 0.02) = 1.204% kept
HA LEU 68 - QG1 VAL 43 10.000% * 0.0702% (0.95 1.00 0.02 0.02) = 0.070%
HB3 SER 67 - QG1 VAL 43 10.000% * 0.0643% (0.87 1.00 0.02 0.02) = 0.064%
HA1 GLY 108 - QG1 VAL 43 10.000% * 0.0594% (0.80 1.00 0.02 0.02) = 0.059%
QB SER 95 - QG1 VAL 43 10.000% * 0.0390% (0.53 1.00 0.02 0.11) = 0.039%
HB3 SER 27 - QG1 VAL 43 10.000% * 0.0165% (0.22 1.00 0.02 0.02) = 0.017%
Peak 1940 (7.25, 3.69, 25.04 ppm):
4 chemical-shift based assignments, quality = 0.989, support = 5.34, residual support = 26.3:
HN MET 46 - HA VAL 43 25.000% * 99.7396% (0.99 5.36 26.33) = 99.740% kept
QD PHE 16 - HA VAL 43 25.000% * 0.1159% (0.31 0.02 0.02) = 0.116%
HN ASP- 63 - HA VAL 43 25.000% * 0.0937% (0.25 0.02 0.02) = 0.094%
QE PHE 91 - HA VAL 43 25.000% * 0.0508% (0.14 0.02 0.02) = 0.051%
Peak 1941 (8.02, 3.69, 25.04 ppm):
5 chemical-shift based assignments, quality = 0.855, support = 6.74, residual support = 61.2:
O HN ASP- 44 - HA VAL 43 20.000% * 96.4702% (0.87 10.0 6.95 63.42) = 96.470% kept
HN LYS+ 92 - HA VAL 43 20.000% * 3.4276% (0.53 1.0 1.17 0.10) = 3.428% kept
HN LYS+ 109 - HA VAL 43 20.000% * 0.0541% (0.49 1.0 0.02 0.02) = 0.054%
HN ALA 24 - HA VAL 43 20.000% * 0.0309% (0.28 1.0 0.02 0.02) = 0.031%
HN VAL 114 - HA VAL 43 20.000% * 0.0172% (0.15 1.0 0.02 0.02) = 0.017%
Peak 1942 (8.90, 3.69, 25.04 ppm):
2 chemical-shift based assignments, quality = 0.896, support = 5.77, residual support = 81.0:
O HN VAL 43 - HA VAL 43 50.000% * 99.8557% (0.90 10.0 5.77 81.12) = 99.856% kept
HN LEU 7 - HA VAL 43 50.000% * 0.1443% (0.34 1.0 0.08 0.85) = 0.144%
Peak 1943 (8.03, 2.08, 32.16 ppm):
6 chemical-shift based assignments, quality = 0.448, support = 5.22, residual support = 55.3:
HN ASP- 44 - HB VAL 43 16.667% * 86.9741% (0.47 5.88 63.42) = 86.974% kept
HN LYS+ 92 - HB VAL 43 16.667% * 9.2539% (0.38 0.78 0.10) = 9.254% kept
HN LEU 35 - HB VAL 43 16.667% * 3.3715% (0.11 1.02 3.33) = 3.372% kept
HN PHE 91 - HB VAL 43 16.667% * 0.2255% (0.08 0.09 0.02) = 0.225%
HN VAL 114 - HB VAL 43 16.667% * 0.1011% (0.16 0.02 0.02) = 0.101%
HN LYS+ 109 - HB VAL 43 16.667% * 0.0739% (0.12 0.02 0.02) = 0.074%
Peak 1944 (8.90, 2.08, 32.16 ppm):
2 chemical-shift based assignments, quality = 0.42, support = 5.72, residual support = 80.2:
O HN VAL 43 - HB VAL 43 50.000% * 98.8503% (0.42 10.0 5.77 81.12) = 98.850% kept
HN LEU 7 - HB VAL 43 50.000% * 1.1497% (0.16 1.0 0.61 0.85) = 1.150% kept
Peak 1945 (7.33, 1.00, 63.87 ppm):
5 chemical-shift based assignments, quality = 0.813, support = 1.53, residual support = 3.75:
HN THR 41 - QG1 VAL 43 20.000% * 34.3321% (0.97 1.36 4.67) = 34.332% kept
HN VAL 38 - QG1 VAL 43 20.000% * 33.1826% (0.73 1.74 3.97) = 33.183% kept
HN THR 14 - QG1 VAL 43 20.000% * 31.1586% (0.76 1.55 2.66) = 31.159% kept
QE PHE 16 - QG1 VAL 43 20.000% * 1.1959% (0.22 0.20 0.02) = 1.196% kept
HD22 ASN 12 - QG1 VAL 43 20.000% * 0.1308% (0.25 0.02 0.02) = 0.131%
Peak 1946 (8.90, 1.00, 63.87 ppm):
2 chemical-shift based assignments, quality = 0.892, support = 5.75, residual support = 80.7:
HN VAL 43 - QG1 VAL 43 50.000% * 99.5020% (0.90 5.77 81.12) = 99.502% kept
HN LEU 7 - QG1 VAL 43 50.000% * 0.4980% (0.34 0.08 0.85) = 0.498%
Peak 1947 (8.90, 0.97, 61.28 ppm):
2 chemical-shift based assignments, quality = 0.889, support = 7.2, residual support = 80.0:
HN VAL 43 - QG2 VAL 43 50.000% * 98.6076% (0.90 7.30 81.12) = 98.608% kept
HN LEU 7 - QG2 VAL 43 50.000% * 1.3924% (0.34 0.27 0.85) = 1.392% kept
Peak 1948 (8.03, 0.97, 61.28 ppm):
6 chemical-shift based assignments, quality = 0.895, support = 6.93, residual support = 52.2:
HN ASP- 44 - QG2 VAL 43 16.667% * 81.7356% (1.00 7.76 63.42) = 81.736% kept
HN LEU 35 - QG2 VAL 43 16.667% * 11.1336% (0.22 4.74 3.33) = 11.134% kept
HN LYS+ 92 - QG2 VAL 43 16.667% * 6.8627% (0.80 0.81 0.10) = 6.863% kept
HN PHE 91 - QG2 VAL 43 16.667% * 0.1434% (0.18 0.08 0.02) = 0.143%
HN VAL 114 - QG2 VAL 43 16.667% * 0.0720% (0.34 0.02 0.02) = 0.072%
HN LYS+ 109 - QG2 VAL 43 16.667% * 0.0526% (0.25 0.02 0.02) = 0.053%
Peak 1949 (8.04, 1.00, 63.87 ppm):
5 chemical-shift based assignments, quality = 0.893, support = 5.29, residual support = 52.9:
HN ASP- 44 - QG1 VAL 43 20.000% * 83.0266% (0.92 6.21 63.42) = 83.027% kept
HN LYS+ 92 - QG1 VAL 43 20.000% * 9.7981% (0.98 0.69 0.10) = 9.798% kept
HN LEU 35 - QG1 VAL 43 20.000% * 6.8907% (0.45 1.06 3.33) = 6.891% kept
HN VAL 114 - QG1 VAL 43 20.000% * 0.1758% (0.61 0.02 0.02) = 0.176%
HN PHE 91 - QG1 VAL 43 20.000% * 0.1088% (0.38 0.02 0.02) = 0.109%
Peak 1950 (7.71, 0.97, 61.28 ppm):
3 chemical-shift based assignments, quality = 0.837, support = 3.9, residual support = 35.5:
HN THR 42 - QG2 VAL 43 33.333% * 78.7861% (0.98 4.04 43.73) = 78.786% kept
HN LYS+ 34 - QG2 VAL 43 33.333% * 20.9729% (0.31 3.42 5.00) = 20.973% kept
HN VAL 73 - QG2 VAL 43 33.333% * 0.2411% (0.61 0.02 0.02) = 0.241%
Peak 1951 (7.33, 0.97, 61.28 ppm):
5 chemical-shift based assignments, quality = 0.844, support = 2.68, residual support = 3.82:
HN THR 41 - QG2 VAL 43 20.000% * 46.0406% (0.97 3.03 4.67) = 46.041% kept
HN THR 14 - QG2 VAL 43 20.000% * 34.1488% (0.76 2.83 2.66) = 34.149% kept
HN VAL 38 - QG2 VAL 43 20.000% * 19.0852% (0.73 1.67 3.97) = 19.085% kept
HD22 ASN 12 - QG2 VAL 43 20.000% * 0.6552% (0.25 0.17 0.02) = 0.655%
QE PHE 16 - QG2 VAL 43 20.000% * 0.0702% (0.22 0.02 0.02) = 0.070%
Peak 1953 (2.61, 2.69, 40.90 ppm):
10 chemical-shift based assignments, quality = 0.513, support = 0.314, residual support = 0.123:
HB3 ASP- 93 - HB2 ASP- 44 10.000% * 51.5273% (0.36 0.55 0.22) = 51.527% kept
HB3 ASP- 6 - HB2 ASP- 44 10.000% * 21.2742% (0.82 0.10 0.02) = 21.274% kept
HE3 LYS+ 32 - HB2 ASP- 44 10.000% * 7.5250% (0.36 0.08 0.02) = 7.525% kept
QB ASN 29 - HB2 ASP- 44 10.000% * 4.4177% (0.86 0.02 0.02) = 4.418% kept
QE LYS+ 99 - HB2 ASP- 44 10.000% * 4.3302% (0.84 0.02 0.02) = 4.330% kept
HB3 ASP- 75 - HB2 ASP- 44 10.000% * 3.1444% (0.61 0.02 0.02) = 3.144% kept
HB3 HIS 80 - HB2 ASP- 44 10.000% * 2.2281% (0.43 0.02 0.02) = 2.228% kept
HB3 ASP- 70 - HB2 ASP- 44 10.000% * 2.2281% (0.43 0.02 0.02) = 2.228% kept
QB MET 102 - HB2 ASP- 44 10.000% * 2.0523% (0.40 0.02 0.02) = 2.052% kept
HB3 TYR 5 - HB2 ASP- 44 10.000% * 1.2727% (0.25 0.02 0.02) = 1.273% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1954 (1.94, 2.69, 40.90 ppm):
8 chemical-shift based assignments, quality = 0.336, support = 2.14, residual support = 20.6:
HB2 MET 46 - HB2 ASP- 44 12.500% * 74.5211% (0.36 2.66 26.72) = 74.521% kept
HB3 GLU- 36 - HB2 ASP- 44 12.500% * 11.9741% (0.16 1.00 5.31) = 11.974% kept
QB GLU- 94 - HB2 ASP- 44 12.500% * 8.7394% (0.25 0.46 0.10) = 8.739% kept
HB2 LEU 71 - HB2 ASP- 44 12.500% * 1.3533% (0.88 0.02 0.02) = 1.353% kept
HB3 GLU- 19 - HB2 ASP- 44 12.500% * 1.2604% (0.82 0.02 0.02) = 1.260% kept
HG3 PRO 23 - HB2 ASP- 44 12.500% * 1.2168% (0.16 0.10 0.02) = 1.217% kept
HB3 GLN 56 - HB2 ASP- 44 12.500% * 0.6646% (0.43 0.02 0.02) = 0.665%
HB2 LYS+ 66 - HB2 ASP- 44 12.500% * 0.2702% (0.18 0.02 0.14) = 0.270%
Peak 1955 (4.47, 2.56, 40.90 ppm):
7 chemical-shift based assignments, quality = 0.817, support = 3.27, residual support = 36.7:
O HA ASP- 44 - HB3 ASP- 44 14.286% * 90.3179% (0.88 10.0 1.00 3.54 40.59) = 90.318% kept
T HA ASP- 90 - HB3 ASP- 44 14.286% * 9.5005% (0.25 1.0 10.00 0.75 0.48) = 9.501% kept
HA ALA 13 - HB3 ASP- 44 14.286% * 0.0662% (0.64 1.0 1.00 0.02 0.02) = 0.066%
HA MET 102 - HB3 ASP- 44 14.286% * 0.0516% (0.50 1.0 1.00 0.02 0.02) = 0.052%
HA THR 62 - HB3 ASP- 44 14.286% * 0.0375% (0.36 1.0 1.00 0.02 0.02) = 0.037%
HA THR 14 - HB3 ASP- 44 14.286% * 0.0141% (0.14 1.0 1.00 0.02 0.92) = 0.014%
HA TYR 77 - HB3 ASP- 44 14.286% * 0.0123% (0.12 1.0 1.00 0.02 1.32) = 0.012%
Peak 1956 (4.47, 2.69, 40.90 ppm):
7 chemical-shift based assignments, quality = 0.877, support = 3.26, residual support = 40.5:
O HA ASP- 44 - HB2 ASP- 44 14.286% * 99.7714% (0.88 10.0 3.27 40.59) = 99.771% kept
HA ALA 13 - HB2 ASP- 44 14.286% * 0.0731% (0.64 1.0 0.02 0.02) = 0.073%
HA MET 102 - HB2 ASP- 44 14.286% * 0.0570% (0.50 1.0 0.02 0.02) = 0.057%
HA THR 62 - HB2 ASP- 44 14.286% * 0.0414% (0.36 1.0 0.02 0.02) = 0.041%
HA ASP- 90 - HB2 ASP- 44 14.286% * 0.0280% (0.25 1.0 0.02 0.48) = 0.028%
HA THR 14 - HB2 ASP- 44 14.286% * 0.0155% (0.14 1.0 0.02 0.92) = 0.016%
HA TYR 77 - HB2 ASP- 44 14.286% * 0.0136% (0.12 1.0 0.02 1.32) = 0.014%
Peak 1957 (2.69, 2.69, 40.90 ppm):
1 diagonal assignment:
* HB2 ASP- 44 - HB2 ASP- 44 (0.89) kept
Peak 1958 (2.69, 2.56, 40.90 ppm):
4 chemical-shift based assignments, quality = 0.848, support = 3.24, residual support = 39.9:
O HB2 ASP- 44 - HB3 ASP- 44 25.000% * 98.2386% (0.86 10.0 3.29 40.59) = 98.239% kept
HB3 PHE 51 - HB3 ASP- 44 25.000% * 1.6553% (0.43 1.0 0.67 0.02) = 1.655% kept
HB2 ASP- 93 - HB3 ASP- 44 25.000% * 0.0883% (0.77 1.0 0.02 0.22) = 0.088%
HB2 ASP- 75 - HB3 ASP- 44 25.000% * 0.0178% (0.16 1.0 0.02 0.02) = 0.018%
Peak 1961 (8.02, 4.47, 56.10 ppm):
5 chemical-shift based assignments, quality = 0.747, support = 5.54, residual support = 40.1:
O HN ASP- 44 - HA ASP- 44 20.000% * 98.7070% (0.75 10.0 5.60 40.59) = 98.707% kept
HN LYS+ 92 - HA ASP- 44 20.000% * 1.1884% (0.46 1.0 0.40 0.02) = 1.188% kept
HN LYS+ 109 - HA ASP- 44 20.000% * 0.0554% (0.42 1.0 0.02 0.02) = 0.055%
HN ALA 24 - HA ASP- 44 20.000% * 0.0316% (0.24 1.0 0.02 0.02) = 0.032%
HN VAL 114 - HA ASP- 44 20.000% * 0.0176% (0.13 1.0 0.02 0.02) = 0.018%
Peak 1963 (7.80, 2.69, 40.90 ppm):
3 chemical-shift based assignments, quality = 0.545, support = 5.49, residual support = 31.5:
HN SER 45 - HB2 ASP- 44 33.333% * 78.0759% (0.54 6.69 39.66) = 78.076% kept
HN LEU 37 - HB2 ASP- 44 33.333% * 11.9557% (0.84 0.66 0.28) = 11.956% kept
HN GLU- 36 - HB2 ASP- 44 33.333% * 9.9684% (0.25 1.86 5.31) = 9.968% kept
Peak 1964 (8.03, 2.69, 40.90 ppm):
6 chemical-shift based assignments, quality = 0.873, support = 4.89, residual support = 39.3:
O HN ASP- 44 - HB2 ASP- 44 16.667% * 96.7185% (0.88 10.0 5.03 40.59) = 96.719% kept
HN LYS+ 92 - HB2 ASP- 44 16.667% * 2.0671% (0.71 1.0 0.53 0.02) = 2.067% kept
HN LEU 35 - HB2 ASP- 44 16.667% * 1.1401% (0.20 1.0 1.06 0.32) = 1.140% kept
HN VAL 114 - HB2 ASP- 44 16.667% * 0.0331% (0.30 1.0 0.02 0.02) = 0.033%
HN LYS+ 109 - HB2 ASP- 44 16.667% * 0.0242% (0.22 1.0 0.02 0.02) = 0.024%
HN PHE 91 - HB2 ASP- 44 16.667% * 0.0170% (0.16 1.0 0.02 0.02) = 0.017%
Peak 1965 (8.03, 2.56, 40.90 ppm):
6 chemical-shift based assignments, quality = 0.872, support = 5.48, residual support = 39.3:
O HN ASP- 44 - HB3 ASP- 44 16.667% * 96.7843% (0.88 10.0 5.65 40.59) = 96.784% kept
HN LYS+ 92 - HB3 ASP- 44 16.667% * 2.2349% (0.71 1.0 0.58 0.02) = 2.235% kept
HN LEU 35 - HB3 ASP- 44 16.667% * 0.9066% (0.20 1.0 0.84 0.32) = 0.907%
HN VAL 114 - HB3 ASP- 44 16.667% * 0.0331% (0.30 1.0 0.02 0.02) = 0.033%
HN LYS+ 109 - HB3 ASP- 44 16.667% * 0.0242% (0.22 1.0 0.02 0.02) = 0.024%
HN PHE 91 - HB3 ASP- 44 16.667% * 0.0170% (0.16 1.0 0.02 0.02) = 0.017%
Peak 1966 (8.24, 2.56, 40.90 ppm):
5 chemical-shift based assignments, quality = 0.795, support = 0.296, residual support = 0.382:
HN ASP- 90 - HB3 ASP- 44 20.000% * 50.6343% (0.74 0.36 0.48) = 50.634% kept
HN ASP- 52 - HB3 ASP- 44 20.000% * 43.2765% (0.88 0.26 0.31) = 43.277% kept
HN THR 111 - HB3 ASP- 44 20.000% * 2.9100% (0.77 0.02 0.02) = 2.910% kept
HN ASP- 70 - HB3 ASP- 44 20.000% * 2.0348% (0.54 0.02 0.02) = 2.035% kept
HN ASP- 93 - HB3 ASP- 44 20.000% * 1.1443% (0.30 0.02 0.22) = 1.144% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 1967 (7.78, 2.56, 40.90 ppm):
3 chemical-shift based assignments, quality = 0.809, support = 5.66, residual support = 33.4:
HN SER 45 - HB3 ASP- 44 33.333% * 82.4047% (0.82 6.68 39.66) = 82.405% kept
HN GLU- 36 - HB3 ASP- 44 33.333% * 12.6404% (0.87 0.97 5.31) = 12.640% kept
HN LEU 37 - HB3 ASP- 44 33.333% * 4.9548% (0.50 0.66 0.28) = 4.955% kept
Peak 1968 (4.53, 4.08, 23.10 ppm):
10 chemical-shift based assignments, quality = 0.949, support = 2.85, residual support = 44.9:
O T HA SER 45 - HB2 SER 45 10.000% * 93.6254% (0.98 10.0 10.00 3.00 47.72) = 93.625% kept
HA THR 41 - HB2 SER 45 10.000% * 3.4476% (0.78 1.0 1.00 0.92 1.88) = 3.448% kept
HB THR 10 - HB2 SER 45 10.000% * 1.4466% (0.40 1.0 1.00 0.75 10.12) = 1.447% kept
T HA TYR 100 - HB2 SER 45 10.000% * 0.6446% (0.67 1.0 10.00 0.02 0.02) = 0.645%
HA PRO 23 - HB2 SER 45 10.000% * 0.5739% (0.88 1.0 1.00 0.14 0.02) = 0.574%
HA LYS+ 20 - HB2 SER 45 10.000% * 0.0938% (0.98 1.0 1.00 0.02 0.02) = 0.094%
HA PHE 91 - HB2 SER 45 10.000% * 0.0930% (0.97 1.0 1.00 0.02 0.02) = 0.093%
HB THR 11 - HB2 SER 45 10.000% * 0.0352% (0.37 1.0 1.00 0.02 0.02) = 0.035%
HA ASP- 93 - HB2 SER 45 10.000% * 0.0234% (0.24 1.0 1.00 0.02 0.02) = 0.023%
HA MET 96 - HB2 SER 45 10.000% * 0.0164% (0.17 1.0 1.00 0.02 0.02) = 0.016%
Peak 1969 (4.53, 3.88, 23.10 ppm):
20 chemical-shift based assignments, quality = 0.941, support = 3.14, residual support = 46.6:
O T HA SER 45 - HB3 SER 45 5.000% * 97.7104% (0.96 10.0 10.00 3.22 47.72) = 97.710% kept
T HA THR 41 - HB3 SER 45 5.000% * 0.7841% (0.77 1.0 10.00 0.02 1.88) = 0.784%
T HA TYR 100 - HB3 SER 45 5.000% * 0.6727% (0.66 1.0 10.00 0.02 0.02) = 0.673%
T HA SER 45 - HA VAL 38 5.000% * 0.1979% (0.20 1.0 10.00 0.02 0.02) = 0.198%
T HA TYR 100 - HA VAL 38 5.000% * 0.1363% (0.13 1.0 10.00 0.02 0.02) = 0.136%
HA LYS+ 20 - HB3 SER 45 5.000% * 0.0979% (0.97 1.0 1.00 0.02 0.02) = 0.098%
HA PHE 91 - HB3 SER 45 5.000% * 0.0971% (0.96 1.0 1.00 0.02 0.02) = 0.097%
HA PRO 23 - HB3 SER 45 5.000% * 0.0878% (0.87 1.0 1.00 0.02 0.02) = 0.088%
HB THR 10 - HB3 SER 45 5.000% * 0.0403% (0.40 1.0 1.00 0.02 10.12) = 0.040%
HB THR 11 - HB3 SER 45 5.000% * 0.0368% (0.36 1.0 1.00 0.02 0.02) = 0.037%
HA ASP- 93 - HB3 SER 45 5.000% * 0.0244% (0.24 1.0 1.00 0.02 0.02) = 0.024%
HA LYS+ 20 - HA VAL 38 5.000% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.020%
HA PHE 91 - HA VAL 38 5.000% * 0.0197% (0.19 1.0 1.00 0.02 0.02) = 0.020%
HA PRO 23 - HA VAL 38 5.000% * 0.0178% (0.18 1.0 1.00 0.02 0.02) = 0.018%
HA MET 96 - HB3 SER 45 5.000% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.017%
HA THR 41 - HA VAL 38 5.000% * 0.0159% (0.16 1.0 1.00 0.02 2.99) = 0.016%
HB THR 10 - HA VAL 38 5.000% * 0.0082% (0.08 1.0 1.00 0.02 3.95) = 0.008%
HB THR 11 - HA VAL 38 5.000% * 0.0074% (0.07 1.0 1.00 0.02 1.02) = 0.007%
HA ASP- 93 - HA VAL 38 5.000% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005%
HA MET 96 - HA VAL 38 5.000% * 0.0035% (0.03 1.0 1.00 0.02 0.51) = 0.003%
Peak 1970 (1.22, 4.08, 23.10 ppm):
3 chemical-shift based assignments, quality = 0.817, support = 3.34, residual support = 14.0:
QG2 THR 85 - HB2 SER 45 33.333% * 65.4105% (0.93 3.59 16.13) = 65.411% kept
QG2 THR 10 - HB2 SER 45 33.333% * 34.4934% (0.61 2.88 10.12) = 34.493% kept
HB3 LEU 61 - HB2 SER 45 33.333% * 0.0961% (0.24 0.02 0.02) = 0.096%
Peak 1971 (0.96, 4.08, 23.10 ppm):
5 chemical-shift based assignments, quality = 0.779, support = 3.06, residual support = 12.0:
QG2 THR 10 - HB2 SER 45 20.000% * 44.2044% (0.95 2.88 10.12) = 44.204% kept
QG2 VAL 43 - HB2 SER 45 20.000% * 42.1963% (0.75 3.47 17.37) = 42.196% kept
QG2 THR 41 - HB2 SER 45 20.000% * 13.2006% (0.33 2.43 1.88) = 13.201% kept
HG LEU 57 - HB2 SER 45 20.000% * 0.2057% (0.63 0.02 0.02) = 0.206%
HG3 ARG+ 74 - HB2 SER 45 20.000% * 0.1929% (0.59 0.02 0.02) = 0.193%
Peak 1972 (0.84, 4.08, 23.10 ppm):
12 chemical-shift based assignments, quality = 0.88, support = 3.42, residual support = 17.0:
QG1 VAL 84 - HB2 SER 45 8.333% * 31.7451% (0.98 4.25 24.65) = 31.745% kept
QG2 VAL 84 - HB2 SER 45 8.333% * 30.7741% (0.88 4.58 24.65) = 30.774% kept
QG2 THR 10 - HB2 SER 45 8.333% * 15.4354% (0.70 2.88 10.12) = 15.435% kept
QG2 ILE 9 - HB2 SER 45 8.333% * 10.7519% (0.98 1.44 0.14) = 10.752% kept
QG2 ILE 79 - HB2 SER 45 8.333% * 4.8618% (0.85 0.75 0.02) = 4.862% kept
QD1 ILE 9 - HB2 SER 45 8.333% * 2.9962% (0.96 0.41 0.14) = 2.996% kept
HG LEU 71 - HB2 SER 45 8.333% * 2.1568% (0.71 0.40 0.02) = 2.157% kept
QD1 LEU 68 - HB2 SER 45 8.333% * 0.9259% (0.78 0.15 0.02) = 0.926%
QG2 VAL 39 - HB2 SER 45 8.333% * 0.1494% (0.98 0.02 0.02) = 0.149%
QD2 LEU 37 - HB2 SER 45 8.333% * 0.1087% (0.71 0.02 0.02) = 0.109%
QD1 LEU 50 - HB2 SER 45 8.333% * 0.0615% (0.40 0.02 0.02) = 0.062%
QD1 LEU 7 - HB2 SER 45 8.333% * 0.0333% (0.22 0.02 0.02) = 0.033%
Peak 1973 (1.21, 3.88, 23.10 ppm):
6 chemical-shift based assignments, quality = 0.616, support = 3.36, residual support = 12.4:
T QG2 THR 85 - HB3 SER 45 16.667% * 48.3558% (0.70 10.00 3.46 16.13) = 48.356% kept
T QG2 THR 10 - HB3 SER 45 16.667% * 42.7972% (0.62 10.00 3.63 10.12) = 42.797% kept
T QG2 THR 10 - HA VAL 38 16.667% * 7.6802% (0.13 10.00 1.77 3.95) = 7.680% kept
T QG2 THR 85 - HA VAL 38 16.667% * 1.1489% (0.14 10.00 0.23 0.02) = 1.149% kept
HG13 ILE 48 - HB3 SER 45 16.667% * 0.0148% (0.21 1.00 0.02 0.10) = 0.015%
HG13 ILE 48 - HA VAL 38 16.667% * 0.0030% (0.04 1.00 0.02 0.12) = 0.003%
Peak 1974 (0.89, 3.88, 23.10 ppm):
18 chemical-shift based assignments, quality = 0.578, support = 3.45, residual support = 21.1:
T QG2 THR 10 - HB3 SER 45 5.556% * 66.3588% (0.80 1.0 10.00 3.63 10.12) = 66.359% kept
O T QG2 VAL 38 - HA VAL 38 5.556% * 15.4160% (0.18 10.0 10.00 4.35 76.91) = 15.416% kept
T QG2 THR 10 - HA VAL 38 5.556% * 11.9085% (0.16 1.0 10.00 1.77 3.95) = 11.908% kept
T QG1 VAL 39 - HA VAL 38 5.556% * 3.6282% (0.04 1.0 10.00 4.37 56.85) = 3.628% kept
T QG2 VAL 38 - HB3 SER 45 5.556% * 0.7610% (0.91 1.0 10.00 0.02 0.02) = 0.761%
T QD1 LEU 7 - HB3 SER 45 5.556% * 0.4879% (0.59 1.0 10.00 0.02 0.02) = 0.488%
QD2 LEU 37 - HA VAL 38 5.556% * 0.4544% (0.03 1.0 1.00 3.61 57.67) = 0.454%
T QD1 LEU 50 - HB3 SER 45 5.556% * 0.3019% (0.36 1.0 10.00 0.02 0.02) = 0.302%
T QG1 VAL 39 - HB3 SER 45 5.556% * 0.1791% (0.21 1.0 10.00 0.02 0.02) = 0.179%
T QG1 VAL 97 - HB3 SER 45 5.556% * 0.1791% (0.21 1.0 10.00 0.02 0.02) = 0.179%
T QD1 LEU 7 - HA VAL 38 5.556% * 0.0988% (0.12 1.0 10.00 0.02 0.02) = 0.099%
QG1 VAL 114 - HB3 SER 45 5.556% * 0.0789% (0.95 1.0 1.00 0.02 0.02) = 0.079%
T QD1 LEU 50 - HA VAL 38 5.556% * 0.0612% (0.07 1.0 10.00 0.02 0.02) = 0.061%
T QG1 VAL 97 - HA VAL 38 5.556% * 0.0363% (0.04 1.0 10.00 0.02 0.71) = 0.036%
QG1 VAL 73 - HB3 SER 45 5.556% * 0.0179% (0.21 1.0 1.00 0.02 0.02) = 0.018%
QG1 VAL 114 - HA VAL 38 5.556% * 0.0160% (0.19 1.0 1.00 0.02 0.02) = 0.016%
QD2 LEU 37 - HB3 SER 45 5.556% * 0.0124% (0.15 1.0 1.00 0.02 0.02) = 0.012%
QG1 VAL 73 - HA VAL 38 5.556% * 0.0036% (0.04 1.0 1.00 0.02 0.17) = 0.004%
Peak 1975 (1.00, 3.88, 23.10 ppm):
12 chemical-shift based assignments, quality = 0.71, support = 2.53, residual support = 13.3:
T QG2 THR 10 - HB3 SER 45 8.333% * 35.8543% (0.96 1.0 10.00 3.63 10.12) = 35.854% kept
T QG1 VAL 43 - HB3 SER 45 8.333% * 19.1930% (0.97 1.0 10.00 1.07 17.37) = 19.193% kept
T QG2 THR 41 - HB3 SER 45 8.333% * 16.1105% (0.43 1.0 10.00 2.54 1.88) = 16.111% kept
T QG1 VAL 38 - HB3 SER 45 8.333% * 7.3530% (0.95 1.0 10.00 0.42 0.02) = 7.353% kept
T QG1 VAL 43 - HA VAL 38 8.333% * 7.2794% (0.20 1.0 10.00 2.04 3.97) = 7.279% kept
O T QG1 VAL 38 - HA VAL 38 8.333% * 7.1353% (0.19 10.0 10.00 4.50 76.91) = 7.135% kept
T QG2 THR 10 - HA VAL 38 8.333% * 6.4342% (0.20 1.0 10.00 1.77 3.95) = 6.434% kept
T QG2 THR 106 - HB3 SER 45 8.333% * 0.3117% (0.84 1.0 10.00 0.02 0.02) = 0.312%
T QG2 THR 62 - HB3 SER 45 8.333% * 0.2180% (0.59 1.0 10.00 0.02 0.02) = 0.218%
T QG2 THR 106 - HA VAL 38 8.333% * 0.0631% (0.17 1.0 10.00 0.02 0.02) = 0.063%
T QG2 THR 62 - HA VAL 38 8.333% * 0.0442% (0.12 1.0 10.00 0.02 0.79) = 0.044%
QG2 THR 41 - HA VAL 38 8.333% * 0.0033% (0.09 1.0 1.00 0.02 2.99) = 0.003%
Peak 1976 (0.84, 4.53, 57.40 ppm):
24 chemical-shift based assignments, quality = 0.933, support = 3.51, residual support = 21.4:
T QG2 VAL 84 - HA SER 45 4.167% * 70.5567% (0.99 10.00 3.74 24.65) = 70.557% kept
QG1 VAL 84 - HA SER 45 4.167% * 12.9017% (0.86 1.00 4.22 24.65) = 12.902% kept
QG2 THR 10 - HA SER 45 4.167% * 8.0554% (0.69 1.00 3.28 10.12) = 8.055% kept
QG2 ILE 9 - HA SER 45 4.167% * 3.3873% (0.89 1.00 1.07 0.14) = 3.387% kept
QG2 ILE 79 - HA SER 45 4.167% * 2.6388% (0.99 1.00 0.75 0.02) = 2.639% kept
HG LEU 71 - HA SER 45 4.167% * 1.4053% (0.94 1.00 0.42 0.02) = 1.405% kept
QD1 ILE 9 - HA SER 45 4.167% * 0.5910% (0.79 1.00 0.21 0.14) = 0.591%
T QG2 VAL 84 - HA TYR 100 4.167% * 0.1242% (0.17 10.00 0.02 0.02) = 0.124%
T QG2 THR 10 - HA TYR 100 4.167% * 0.0866% (0.12 10.00 0.02 0.02) = 0.087%
QG2 VAL 39 - HA SER 45 4.167% * 0.0651% (0.91 1.00 0.02 0.02) = 0.065%
QD1 LEU 68 - HA SER 45 4.167% * 0.0371% (0.52 1.00 0.02 0.02) = 0.037%
QD2 LEU 37 - HA SER 45 4.167% * 0.0316% (0.44 1.00 0.02 0.02) = 0.032%
QD2 LEU 61 - HA SER 45 4.167% * 0.0196% (0.27 1.00 0.02 0.02) = 0.020%
QD1 LEU 50 - HA SER 45 4.167% * 0.0140% (0.20 1.00 0.02 0.02) = 0.014%
QG2 ILE 79 - HA TYR 100 4.167% * 0.0124% (0.17 1.00 0.02 0.02) = 0.012%
HG LEU 71 - HA TYR 100 4.167% * 0.0118% (0.16 1.00 0.02 0.02) = 0.012%
QG2 VAL 39 - HA TYR 100 4.167% * 0.0115% (0.16 1.00 0.02 0.02) = 0.011%
QG2 ILE 9 - HA TYR 100 4.167% * 0.0111% (0.16 1.00 0.02 0.02) = 0.011%
QG1 VAL 84 - HA TYR 100 4.167% * 0.0108% (0.15 1.00 0.02 0.02) = 0.011%
QD1 ILE 9 - HA TYR 100 4.167% * 0.0099% (0.14 1.00 0.02 0.02) = 0.010%
QD1 LEU 68 - HA TYR 100 4.167% * 0.0065% (0.09 1.00 0.02 0.02) = 0.007%
QD2 LEU 37 - HA TYR 100 4.167% * 0.0056% (0.08 1.00 0.02 0.02) = 0.006%
QD2 LEU 61 - HA TYR 100 4.167% * 0.0035% (0.05 1.00 0.02 0.02) = 0.003%
QD1 LEU 50 - HA TYR 100 4.167% * 0.0025% (0.03 1.00 0.02 0.02) = 0.002%
Peak 1977 (4.77, 4.08, 23.10 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 1978 (7.24, 4.08, 23.10 ppm):
1 chemical-shift based assignment, quality = 0.819, support = 5.7, residual support = 61.7:
HN MET 46 - HB2 SER 45 100.000% *100.0000% (0.82 5.70 61.67) = 100.000% kept
Peak 1979 (7.77, 4.08, 23.10 ppm):
3 chemical-shift based assignments, quality = 0.68, support = 4.99, residual support = 45.9:
O HN SER 45 - HB2 SER 45 33.333% * 96.1901% (0.67 10.0 5.16 47.72) = 96.190% kept
HN GLU- 36 - HB2 SER 45 33.333% * 3.4476% (0.95 1.0 0.51 0.02) = 3.448% kept
HN LEU 37 - HB2 SER 45 33.333% * 0.3623% (0.30 1.0 0.17 0.02) = 0.362%
Peak 1980 (8.64, 4.08, 23.10 ppm):
5 chemical-shift based assignments, quality = 0.678, support = 5.39, residual support = 17.2:
HN THR 85 - HB2 SER 45 20.000% * 54.7717% (0.85 5.66 16.13) = 54.772% kept
HN VAL 84 - HB2 SER 45 20.000% * 33.6213% (0.48 6.19 24.65) = 33.621% kept
HN VAL 82 - HB2 SER 45 20.000% * 10.4911% (0.48 1.93 0.92) = 10.491% kept
HN LEU 61 - HB2 SER 45 20.000% * 1.0602% (0.22 0.43 0.02) = 1.060% kept
HN MET 1 - HB2 SER 45 20.000% * 0.0556% (0.24 0.02 0.02) = 0.056%
Peak 1981 (7.33, 3.88, 23.10 ppm):
10 chemical-shift based assignments, quality = 0.304, support = 5.27, residual support = 51.0:
O HN VAL 38 - HA VAL 38 10.000% * 65.4768% (0.18 10.0 7.17 76.91) = 65.477% kept
HN THR 41 - HB3 SER 45 10.000% * 14.1453% (0.96 1.0 0.82 1.88) = 14.145% kept
HN THR 41 - HA VAL 38 10.000% * 11.7327% (0.19 1.0 3.34 2.99) = 11.733% kept
HN THR 14 - HB3 SER 45 10.000% * 4.9437% (0.51 1.0 0.54 0.02) = 4.944% kept
HD22 ASN 12 - HA VAL 38 10.000% * 2.5238% (0.09 1.0 1.59 0.74) = 2.524% kept
QE PHE 16 - HA VAL 38 10.000% * 0.3649% (0.08 1.0 0.25 0.10) = 0.365%
HN VAL 38 - HB3 SER 45 10.000% * 0.3232% (0.89 1.0 0.02 0.02) = 0.323%
HN THR 14 - HA VAL 38 10.000% * 0.1886% (0.10 1.0 0.10 0.02) = 0.189%
HD22 ASN 12 - HB3 SER 45 10.000% * 0.1570% (0.43 1.0 0.02 0.02) = 0.157%
QE PHE 16 - HB3 SER 45 10.000% * 0.1439% (0.40 1.0 0.02 0.02) = 0.144%
Peak 1982 (7.77, 3.88, 23.10 ppm):
6 chemical-shift based assignments, quality = 0.644, support = 5.36, residual support = 44.6:
O HN SER 45 - HB3 SER 45 16.667% * 90.2573% (0.66 10.0 5.71 47.72) = 90.257% kept
HN GLU- 36 - HB3 SER 45 16.667% * 4.2759% (0.93 1.0 0.67 0.02) = 4.276% kept
HN GLU- 36 - HA VAL 38 16.667% * 2.4247% (0.19 1.0 1.89 8.58) = 2.425% kept
HN LEU 37 - HA VAL 38 16.667% * 2.3452% (0.06 1.0 5.71 57.67) = 2.345% kept
HN SER 45 - HA VAL 38 16.667% * 0.3570% (0.13 1.0 0.39 0.02) = 0.357%
HN LEU 37 - HB3 SER 45 16.667% * 0.3400% (0.30 1.0 0.17 0.02) = 0.340%
Peak 1983 (8.31, 3.88, 23.10 ppm):
18 chemical-shift based assignments, quality = 0.177, support = 5.25, residual support = 50.6:
O HN VAL 39 - HA VAL 38 5.556% * 89.0389% (0.18 10.0 5.83 56.85) = 89.039% kept
HN ASP- 83 - HB3 SER 45 5.556% * 4.8518% (0.24 1.0 0.82 0.02) = 4.852% kept
HN LEU 28 - HA VAL 38 5.556% * 2.2940% (0.17 1.0 0.55 0.10) = 2.294% kept
HN ASP- 83 - HA VAL 38 5.556% * 1.0696% (0.05 1.0 0.89 0.17) = 1.070% kept
HN VAL 39 - HB3 SER 45 5.556% * 0.4395% (0.89 1.0 0.02 0.02) = 0.440%
HN LEU 28 - HB3 SER 45 5.556% * 0.4130% (0.84 1.0 0.02 0.02) = 0.413%
HN MET 102 - HA VAL 38 5.556% * 0.3660% (0.15 1.0 0.10 0.02) = 0.366%
HN MET 102 - HB3 SER 45 5.556% * 0.3639% (0.74 1.0 0.02 0.02) = 0.364%
HN GLN 56 - HB3 SER 45 5.556% * 0.3458% (0.70 1.0 0.02 0.02) = 0.346%
HN GLN 56 - HA VAL 38 5.556% * 0.3411% (0.14 1.0 0.10 0.02) = 0.341%
HN GLU- 101 - HB3 SER 45 5.556% * 0.1187% (0.24 1.0 0.02 0.02) = 0.119%
HN ASP- 112 - HB3 SER 45 5.556% * 0.1187% (0.24 1.0 0.02 0.02) = 0.119%
HN SER 103 - HB3 SER 45 5.556% * 0.0942% (0.19 1.0 0.02 0.02) = 0.094%
HN ASP- 55 - HB3 SER 45 5.556% * 0.0644% (0.13 1.0 0.02 0.02) = 0.064%
HN ASP- 112 - HA VAL 38 5.556% * 0.0241% (0.05 1.0 0.02 0.02) = 0.024%
HN GLU- 101 - HA VAL 38 5.556% * 0.0241% (0.05 1.0 0.02 0.02) = 0.024%
HN SER 103 - HA VAL 38 5.556% * 0.0191% (0.04 1.0 0.02 0.02) = 0.019%
HN ASP- 55 - HA VAL 38 5.556% * 0.0131% (0.03 1.0 0.02 0.02) = 0.013%
Peak 1984 (8.64, 3.88, 23.10 ppm):
10 chemical-shift based assignments, quality = 0.659, support = 5.55, residual support = 17.1:
HN THR 85 - HB3 SER 45 10.000% * 53.8121% (0.84 5.84 16.13) = 53.812% kept
HN VAL 84 - HB3 SER 45 10.000% * 33.7238% (0.47 6.53 24.65) = 33.724% kept
HN VAL 82 - HB3 SER 45 10.000% * 10.0151% (0.47 1.94 0.92) = 10.015% kept
HN LEU 61 - HB3 SER 45 10.000% * 1.2382% (0.21 0.52 0.02) = 1.238% kept
HN THR 85 - HA VAL 38 10.000% * 0.6773% (0.17 0.36 0.02) = 0.677%
HN VAL 84 - HA VAL 38 10.000% * 0.4393% (0.10 0.42 0.02) = 0.439%
HN MET 1 - HB3 SER 45 10.000% * 0.0530% (0.24 0.02 0.02) = 0.053%
HN VAL 82 - HA VAL 38 10.000% * 0.0209% (0.10 0.02 0.02) = 0.021%
HN MET 1 - HA VAL 38 10.000% * 0.0107% (0.05 0.02 0.02) = 0.011%
HN LEU 61 - HA VAL 38 10.000% * 0.0096% (0.04 0.02 0.02) = 0.010%
Peak 1985 (7.25, 4.53, 57.40 ppm):
8 chemical-shift based assignments, quality = 0.979, support = 5.69, residual support = 61.6:
O HN MET 46 - HA SER 45 12.500% * 99.9002% (0.98 10.0 5.70 61.67) = 99.900% kept
QD PHE 16 - HA SER 45 12.500% * 0.0311% (0.31 1.0 0.02 0.02) = 0.031%
HN ASP- 63 - HA SER 45 12.500% * 0.0251% (0.25 1.0 0.02 0.02) = 0.025%
HN MET 46 - HA TYR 100 12.500% * 0.0176% (0.17 1.0 0.02 0.02) = 0.018%
QE PHE 91 - HA SER 45 12.500% * 0.0136% (0.13 1.0 0.02 0.02) = 0.014%
QD PHE 16 - HA TYR 100 12.500% * 0.0055% (0.05 1.0 0.02 0.02) = 0.005%
HN ASP- 63 - HA TYR 100 12.500% * 0.0044% (0.04 1.0 0.02 0.02) = 0.004%
QE PHE 91 - HA TYR 100 12.500% * 0.0024% (0.02 1.0 0.02 0.23) = 0.002%
Peak 1986 (7.79, 4.53, 57.40 ppm):
6 chemical-shift based assignments, quality = 0.976, support = 5.03, residual support = 46.4:
O HN SER 45 - HA SER 45 16.667% * 97.2805% (0.99 10.0 5.16 47.72) = 97.281% kept
HN GLU- 36 - HA SER 45 16.667% * 1.9916% (0.79 1.0 0.51 0.02) = 1.992% kept
HN LEU 37 - HA SER 45 16.667% * 0.6827% (0.83 1.0 0.17 0.02) = 0.683%
HN SER 45 - HA TYR 100 16.667% * 0.0171% (0.17 1.0 0.02 0.02) = 0.017%
HN LEU 37 - HA TYR 100 16.667% * 0.0143% (0.15 1.0 0.02 0.02) = 0.014%
HN GLU- 36 - HA TYR 100 16.667% * 0.0137% (0.14 1.0 0.02 0.02) = 0.014%
Peak 1987 (7.24, 1.96, 37.34 ppm):
1 chemical-shift based assignment, quality = 0.663, support = 7.28, residual support = 112.2:
O HN MET 46 - HB2 MET 46 100.000% *100.0000% (0.66 10.0 7.28 112.25) = 100.000% kept
Peak 1988 (7.78, 1.81, 37.34 ppm):
3 chemical-shift based assignments, quality = 0.525, support = 5.5, residual support = 53.7:
HN SER 45 - HB3 MET 46 33.333% * 87.0798% (0.53 6.23 61.67) = 87.080% kept
HN GLU- 36 - HB3 MET 46 33.333% * 8.3980% (0.56 0.57 0.31) = 8.398% kept
HN LEU 37 - HB3 MET 46 33.333% * 4.5222% (0.33 0.53 0.02) = 4.522% kept
Peak 1989 (7.77, 1.96, 37.34 ppm):
3 chemical-shift based assignments, quality = 0.567, support = 5.66, residual support = 53.9:
HN SER 45 - HB2 MET 46 33.333% * 87.2612% (0.55 6.40 61.67) = 87.261% kept
HN GLU- 36 - HB2 MET 46 33.333% * 11.9763% (0.77 0.62 0.31) = 11.976% kept
HN LEU 37 - HB2 MET 46 33.333% * 0.7625% (0.24 0.12 0.02) = 0.763%
Peak 1990 (9.06, 1.96, 37.34 ppm):
1 chemical-shift based assignment, quality = 0.794, support = 6.78, residual support = 70.5:
HN ARG+ 47 - HB2 MET 46 100.000% *100.0000% (0.79 6.78 70.54) = 100.000% kept
Peak 1991 (9.05, 1.81, 37.34 ppm):
1 chemical-shift based assignment, quality = 0.517, support = 7.27, residual support = 70.5:
HN ARG+ 47 - HB3 MET 46 100.000% *100.0000% (0.52 7.27 70.54) = 100.000% kept
Peak 1992 (7.24, 1.81, 37.34 ppm):
1 chemical-shift based assignment, quality = 0.481, support = 7.56, residual support = 112.2:
O HN MET 46 - HB3 MET 46 100.000% *100.0000% (0.48 10.0 7.56 112.25) = 100.000% kept
Peak 1993 (7.25, 2.23, 30.54 ppm):
4 chemical-shift based assignments, quality = 0.687, support = 6.4, residual support = 108.6:
HN MET 46 - HG2 MET 46 25.000% * 96.7308% (0.70 6.60 112.25) = 96.731% kept
HN ASP- 63 - HG2 MET 46 25.000% * 2.0420% (0.18 0.55 0.02) = 2.042% kept
QD PHE 16 - HG2 MET 46 25.000% * 1.1872% (0.22 0.26 0.02) = 1.187% kept
QE PHE 91 - HG2 MET 46 25.000% * 0.0400% (0.10 0.02 0.02) = 0.040%
Peak 1994 (8.62, 2.23, 30.54 ppm):
6 chemical-shift based assignments, quality = 0.615, support = 2.88, residual support = 6.57:
HN VAL 82 - HG2 MET 46 16.667% * 59.8732% (0.70 3.86 10.44) = 59.873% kept
HN LEU 61 - HG2 MET 46 16.667% * 17.9669% (0.66 1.24 0.86) = 17.967% kept
HN LEU 57 - HG2 MET 46 16.667% * 14.5008% (0.46 1.43 0.47) = 14.501% kept
HN THR 85 - HG2 MET 46 16.667% * 6.0842% (0.12 2.22 1.56) = 6.084% kept
HN GLU- 19 - HG2 MET 46 16.667% * 1.2786% (0.11 0.53 0.12) = 1.279% kept
HN MET 1 - HG2 MET 46 16.667% * 0.2964% (0.67 0.02 0.02) = 0.296%
Peak 1995 (9.06, 2.23, 30.54 ppm):
1 chemical-shift based assignment, quality = 0.71, support = 6.73, residual support = 70.5:
HN ARG+ 47 - HG2 MET 46 100.000% *100.0000% (0.71 6.73 70.54) = 100.000% kept
Peak 1996 (8.61, 5.11, 54.49 ppm):
5 chemical-shift based assignments, quality = 0.809, support = 2.28, residual support = 6.44:
HN VAL 82 - HA MET 46 20.000% * 58.6216% (0.76 3.05 10.44) = 58.622% kept
HN LEU 61 - HA MET 46 20.000% * 32.4103% (0.91 1.41 0.86) = 32.410% kept
HN LEU 57 - HA MET 46 20.000% * 8.3555% (0.82 0.41 0.47) = 8.355% kept
HN MET 1 - HA MET 46 20.000% * 0.4557% (0.90 0.02 0.02) = 0.456%
HN GLU- 19 - HA MET 46 20.000% * 0.1568% (0.31 0.02 0.12) = 0.157%
Peak 1997 (9.06, 5.11, 54.49 ppm):
1 chemical-shift based assignment, quality = 0.911, support = 6.58, residual support = 70.5:
O HN ARG+ 47 - HA MET 46 100.000% *100.0000% (0.91 10.0 6.58 70.54) = 100.000% kept
Peak 1998 (3.69, 1.81, 37.34 ppm):
2 chemical-shift based assignments, quality = 0.571, support = 3.82, residual support = 21.0:
HA VAL 43 - HB3 MET 46 50.000% * 79.1034% (0.57 4.50 26.33) = 79.103% kept
HA2 GLY 59 - HB3 MET 46 50.000% * 20.8966% (0.56 1.23 0.97) = 20.897% kept
Peak 1999 (2.98, 1.81, 37.34 ppm):
7 chemical-shift based assignments, quality = 0.418, support = 4.15, residual support = 46.6:
HD3 ARG+ 47 - HB3 MET 46 14.286% * 65.5137% (0.35 1.00 5.48 70.54) = 65.514% kept
HE2 LYS+ 32 - HB3 MET 46 14.286% * 33.0113% (0.57 1.00 1.69 1.27) = 33.011% kept
T HG2 MET 26 - HB3 MET 46 14.286% * 0.6083% (0.09 10.00 0.02 0.02) = 0.608%
HB3 PHE 91 - HB3 MET 46 14.286% * 0.3536% (0.52 1.00 0.02 0.02) = 0.354%
HB2 ASP- 52 - HB3 MET 46 14.286% * 0.3157% (0.46 1.00 0.02 0.02) = 0.316%
HB2 TYR 100 - HB3 MET 46 14.286% * 0.1096% (0.16 1.00 0.02 0.02) = 0.110%
HB2 ASP- 55 - HB3 MET 46 14.286% * 0.0878% (0.13 1.00 0.02 0.02) = 0.088%
Peak 2000 (2.64, 1.81, 37.34 ppm):
6 chemical-shift based assignments, quality = 0.448, support = 1.05, residual support = 0.684:
HE3 LYS+ 32 - HB3 MET 46 16.667% * 45.5325% (0.44 1.65 1.27) = 45.533% kept
QB ASP- 112 - HB3 MET 46 16.667% * 21.6356% (0.44 0.78 0.32) = 21.636% kept
QB ASP- 105 - HB3 MET 46 16.667% * 15.8262% (0.53 0.47 0.21) = 15.826% kept
HB3 ASP- 70 - HB3 MET 46 16.667% * 8.9339% (0.40 0.36 0.02) = 8.934% kept
QB MET 102 - HB3 MET 46 16.667% * 7.8483% (0.42 0.30 0.02) = 7.848% kept
HB2 ASP- 75 - HB3 MET 46 16.667% * 0.2235% (0.18 0.02 0.02) = 0.223%
Peak 2001 (0.97, 1.81, 37.34 ppm):
5 chemical-shift based assignments, quality = 0.542, support = 7.21, residual support = 28.9:
T QG2 THR 10 - HB3 MET 46 20.000% * 76.2578% (0.56 10.00 8.00 30.96) = 76.258% kept
QG2 VAL 43 - HB3 MET 46 20.000% * 19.0446% (0.53 1.00 5.26 26.33) = 19.045% kept
QG2 THR 41 - HB3 MET 46 20.000% * 4.6301% (0.30 1.00 2.24 6.36) = 4.630% kept
HG LEU 57 - HB3 MET 46 20.000% * 0.0352% (0.26 1.00 0.02 0.47) = 0.035%
HG3 ARG+ 74 - HB3 MET 46 20.000% * 0.0323% (0.24 1.00 0.02 0.02) = 0.032%
Peak 2002 (0.84, 1.81, 37.34 ppm):
12 chemical-shift based assignments, quality = 0.515, support = 4.11, residual support = 10.6:
T QG2 ILE 79 - HB3 MET 46 8.333% * 31.9401% (0.57 10.00 2.61 2.57) = 31.940% kept
T QG2 ILE 9 - HB3 MET 46 8.333% * 29.7476% (0.53 10.00 3.26 3.12) = 29.748% kept
T QG2 THR 10 - HB3 MET 46 8.333% * 22.5526% (0.40 10.00 8.00 30.96) = 22.553% kept
QG2 VAL 84 - HB3 MET 46 8.333% * 7.1409% (0.57 1.00 4.44 15.77) = 7.141% kept
QG1 VAL 84 - HB3 MET 46 8.333% * 4.1565% (0.52 1.00 2.88 15.77) = 4.156% kept
QD1 ILE 9 - HB3 MET 46 8.333% * 2.2757% (0.48 1.00 1.69 3.12) = 2.276% kept
HG LEU 71 - HB3 MET 46 8.333% * 1.8783% (0.53 1.00 1.26 0.47) = 1.878% kept
T QD1 LEU 68 - HB3 MET 46 8.333% * 0.1824% (0.33 10.00 0.02 0.02) = 0.182%
T QD1 LEU 50 - HB3 MET 46 8.333% * 0.0717% (0.13 10.00 0.02 0.02) = 0.072%
QG2 VAL 39 - HB3 MET 46 8.333% * 0.0305% (0.55 1.00 0.02 0.02) = 0.030%
QD2 LEU 37 - HB3 MET 46 8.333% * 0.0157% (0.28 1.00 0.02 0.02) = 0.016%
QD2 LEU 61 - HB3 MET 46 8.333% * 0.0080% (0.14 1.00 0.02 0.86) = 0.008%
Peak 2003 (0.65, 1.81, 37.34 ppm):
5 chemical-shift based assignments, quality = 0.522, support = 3.68, residual support = 8.4:
T QD1 ILE 48 - HB3 MET 46 20.000% * 45.6938% (0.58 10.00 3.82 8.28) = 45.694% kept
T QD1 LEU 31 - HB3 MET 46 20.000% * 44.0977% (0.56 10.00 2.54 3.32) = 44.098% kept
T QG2 THR 10 - HB3 MET 46 20.000% * 10.1843% (0.13 10.00 8.00 30.96) = 10.184% kept
QG1 VAL 4 - HB3 MET 46 20.000% * 0.0171% (0.22 1.00 0.02 0.02) = 0.017%
QB ALA 24 - HB3 MET 46 20.000% * 0.0071% (0.09 1.00 0.02 0.24) = 0.007%
Peak 2004 (3.70, 1.96, 37.34 ppm):
2 chemical-shift based assignments, quality = 0.71, support = 4.15, residual support = 21.9:
HA VAL 43 - HB2 MET 46 50.000% * 82.3471% (0.73 4.78 26.33) = 82.347% kept
HA2 GLY 59 - HB2 MET 46 50.000% * 17.6529% (0.61 1.24 0.97) = 17.653% kept
Peak 2005 (2.64, 1.96, 37.34 ppm):
6 chemical-shift based assignments, quality = 0.626, support = 0.663, residual support = 0.641:
HE3 LYS+ 32 - HB2 MET 46 16.667% * 38.0852% (0.61 0.83 1.27) = 38.085% kept
QB ASP- 112 - HB2 MET 46 16.667% * 33.6022% (0.61 0.73 0.32) = 33.602% kept
QB ASP- 105 - HB2 MET 46 16.667% * 23.5443% (0.73 0.42 0.21) = 23.544% kept
HB3 ASP- 70 - HB2 MET 46 16.667% * 3.5219% (0.55 0.09 0.02) = 3.522% kept
QB MET 102 - HB2 MET 46 16.667% * 0.8746% (0.58 0.02 0.02) = 0.875%
HB2 ASP- 75 - HB2 MET 46 16.667% * 0.3718% (0.24 0.02 0.02) = 0.372%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2006 (0.97, 1.96, 37.34 ppm):
5 chemical-shift based assignments, quality = 0.685, support = 4.22, residual support = 16.1:
T QG2 THR 41 - HB2 MET 46 20.000% * 56.0567% (0.61 10.00 2.78 6.36) = 56.057% kept
QG2 VAL 43 - HB2 MET 46 20.000% * 21.9740% (0.79 1.00 5.99 26.33) = 21.974% kept
QG2 THR 10 - HB2 MET 46 20.000% * 21.9347% (0.78 1.00 6.11 30.96) = 21.935% kept
HG LEU 57 - HB2 MET 46 20.000% * 0.0183% (0.20 1.00 0.02 0.47) = 0.018%
HG3 ARG+ 74 - HB2 MET 46 20.000% * 0.0163% (0.18 1.00 0.02 0.02) = 0.016%
Peak 2007 (0.83, 1.96, 37.34 ppm):
11 chemical-shift based assignments, quality = 0.697, support = 2.62, residual support = 9.13:
T HG LEU 71 - HB2 MET 46 9.091% * 43.0033% (0.79 10.00 1.08 0.47) = 43.003% kept
QG2 THR 10 - HB2 MET 46 9.091% * 16.5478% (0.54 1.00 6.11 30.96) = 16.548% kept
QG2 VAL 84 - HB2 MET 46 9.091% * 14.2723% (0.75 1.00 3.81 15.77) = 14.272% kept
QG2 ILE 79 - HB2 MET 46 9.091% * 8.9151% (0.77 1.00 2.33 2.57) = 8.915% kept
QG2 ILE 9 - HB2 MET 46 9.091% * 7.9961% (0.58 1.00 2.78 3.12) = 7.996% kept
QG1 VAL 84 - HB2 MET 46 9.091% * 6.4500% (0.55 1.00 2.37 15.77) = 6.450% kept
QD1 ILE 9 - HB2 MET 46 9.091% * 2.0176% (0.48 1.00 0.84 3.12) = 2.018% kept
QD2 LEU 61 - HB2 MET 46 9.091% * 0.4792% (0.36 1.00 0.27 0.86) = 0.479%
QD2 LEU 37 - HB2 MET 46 9.091% * 0.2308% (0.22 1.00 0.21 0.02) = 0.231%
QG2 VAL 39 - HB2 MET 46 9.091% * 0.0606% (0.61 1.00 0.02 0.02) = 0.061%
QD1 LEU 68 - HB2 MET 46 9.091% * 0.0270% (0.27 1.00 0.02 0.02) = 0.027%
Peak 2008 (0.64, 1.96, 37.34 ppm):
5 chemical-shift based assignments, quality = 0.337, support = 3.38, residual support = 12.7:
QD1 ILE 48 - HB2 MET 46 20.000% * 36.7637% (0.39 3.03 8.28) = 36.764% kept
QG2 THR 10 - HB2 MET 46 20.000% * 29.2010% (0.15 6.11 30.96) = 29.201% kept
QD1 LEU 31 - HB2 MET 46 20.000% * 17.8219% (0.27 2.09 3.32) = 17.822% kept
QB ALA 24 - HB2 MET 46 20.000% * 14.0471% (0.61 0.74 0.24) = 14.047% kept
QG1 VAL 4 - HB2 MET 46 20.000% * 2.1662% (0.78 0.09 0.02) = 2.166% kept
Peak 2009 (1.96, 2.23, 30.54 ppm):
6 chemical-shift based assignments, quality = 0.636, support = 5.15, residual support = 110.7:
O T HB2 MET 46 - HG2 MET 46 16.667% * 98.6178% (0.64 10.0 10.00 5.22 112.25) = 98.618% kept
T HG3 PRO 23 - HG2 MET 46 16.667% * 1.0972% (0.71 1.0 10.00 0.02 0.84) = 1.097% kept
HB3 GLU- 36 - HG2 MET 46 16.667% * 0.1097% (0.71 1.0 1.00 0.02 0.31) = 0.110%
HB2 LYS+ 33 - HG2 MET 46 16.667% * 0.0986% (0.64 1.0 1.00 0.02 0.02) = 0.099%
HG2 PRO 17 - HG2 MET 46 16.667% * 0.0493% (0.32 1.0 1.00 0.02 0.02) = 0.049%
HB2 LEU 71 - HG2 MET 46 16.667% * 0.0274% (0.18 1.0 1.00 0.02 0.47) = 0.027%
Peak 2010 (0.66, 2.23, 30.54 ppm):
4 chemical-shift based assignments, quality = 0.557, support = 3.24, residual support = 11.9:
QD1 ILE 48 - HG2 MET 46 25.000% * 48.6769% (0.66 3.08 8.28) = 48.677% kept
QD1 LEU 31 - HG2 MET 46 25.000% * 28.5293% (0.70 1.68 3.32) = 28.529% kept
QG2 THR 10 - HG2 MET 46 25.000% * 22.4933% (0.17 5.60 30.96) = 22.493% kept
QG1 VAL 4 - HG2 MET 46 25.000% * 0.3004% (0.14 0.09 0.02) = 0.300%
Peak 2011 (0.84, 2.23, 30.54 ppm):
12 chemical-shift based assignments, quality = 0.656, support = 3.52, residual support = 15.1:
T QG2 VAL 84 - HG2 MET 46 8.333% * 40.8236% (0.71 10.00 4.13 15.77) = 40.824% kept
T QG1 VAL 84 - HG2 MET 46 8.333% * 36.6933% (0.64 10.00 2.91 15.77) = 36.693% kept
QG2 THR 10 - HG2 MET 46 8.333% * 8.0216% (0.50 1.00 5.60 30.96) = 8.022% kept
QG2 ILE 9 - HG2 MET 46 8.333% * 5.2221% (0.66 1.00 2.77 3.12) = 5.222% kept
QG2 ILE 79 - HG2 MET 46 8.333% * 5.1986% (0.70 1.00 2.56 2.57) = 5.199% kept
HG LEU 71 - HG2 MET 46 8.333% * 2.1925% (0.66 1.00 1.16 0.47) = 2.192% kept
QD1 ILE 9 - HG2 MET 46 8.333% * 1.4244% (0.59 1.00 0.83 3.12) = 1.424% kept
QD2 LEU 61 - HG2 MET 46 8.333% * 0.3330% (0.18 1.00 0.65 0.86) = 0.333%
QG2 VAL 39 - HG2 MET 46 8.333% * 0.0387% (0.67 1.00 0.02 0.02) = 0.039%
QD1 LEU 68 - HG2 MET 46 8.333% * 0.0232% (0.40 1.00 0.02 0.02) = 0.023%
QD2 LEU 37 - HG2 MET 46 8.333% * 0.0199% (0.35 1.00 0.02 0.02) = 0.020%
QD1 LEU 50 - HG2 MET 46 8.333% * 0.0091% (0.16 1.00 0.02 0.02) = 0.009%
Peak 2012 (0.97, 2.23, 30.54 ppm):
5 chemical-shift based assignments, quality = 0.669, support = 4.38, residual support = 25.4:
QG2 THR 10 - HG2 MET 46 20.000% * 50.1226% (0.69 5.60 30.96) = 50.123% kept
QG2 VAL 43 - HG2 MET 46 20.000% * 34.3211% (0.71 3.75 26.33) = 34.321% kept
QG2 THR 41 - HG2 MET 46 20.000% * 13.7159% (0.54 1.96 6.36) = 13.716% kept
HG LEU 57 - HG2 MET 46 20.000% * 1.7997% (0.18 0.79 0.47) = 1.800% kept
HG3 ARG+ 74 - HG2 MET 46 20.000% * 0.0407% (0.16 0.02 0.02) = 0.041%
Peak 2013 (2.22, 5.11, 54.49 ppm):
5 chemical-shift based assignments, quality = 0.629, support = 5.15, residual support = 109.6:
O T HG2 MET 46 - HA MET 46 20.000% * 97.6676% (0.63 10.0 10.00 5.27 112.25) = 97.668% kept
HG2 GLN 49 - HA MET 46 20.000% * 2.0220% (0.90 1.0 1.00 0.29 0.63) = 2.022% kept
QG GLU- 94 - HA MET 46 20.000% * 0.1233% (0.79 1.0 1.00 0.02 0.02) = 0.123%
HG2 PRO 23 - HA MET 46 20.000% * 0.1233% (0.79 1.0 1.00 0.02 0.84) = 0.123%
HG3 GLU- 36 - HA MET 46 20.000% * 0.0637% (0.41 1.0 1.00 0.02 0.31) = 0.064%
Peak 2014 (1.96, 5.11, 54.49 ppm):
7 chemical-shift based assignments, quality = 0.906, support = 5.79, residual support = 111.9:
O T HB2 MET 46 - HA MET 46 14.286% * 99.6628% (0.91 10.0 10.00 5.81 112.25) = 99.663% kept
HG3 PRO 23 - HA MET 46 14.286% * 0.0896% (0.82 1.0 1.00 0.02 0.84) = 0.090%
HB3 GLU- 36 - HA MET 46 14.286% * 0.0896% (0.82 1.0 1.00 0.02 0.31) = 0.090%
HB2 LYS+ 33 - HA MET 46 14.286% * 0.0686% (0.63 1.0 1.00 0.02 0.02) = 0.069%
HB2 LEU 71 - HA MET 46 14.286% * 0.0448% (0.41 1.0 1.00 0.02 0.47) = 0.045%
HG2 PRO 17 - HA MET 46 14.286% * 0.0249% (0.23 1.0 1.00 0.02 0.02) = 0.025%
HB3 GLU- 19 - HA MET 46 14.286% * 0.0198% (0.18 1.0 1.00 0.02 0.12) = 0.020%
Peak 2015 (1.82, 5.11, 54.49 ppm):
5 chemical-shift based assignments, quality = 0.889, support = 5.95, residual support = 109.7:
O T HB3 MET 46 - HA MET 46 20.000% * 97.7403% (0.90 10.0 10.00 6.09 112.25) = 97.740% kept
HG2 LYS+ 32 - HA MET 46 20.000% * 1.1550% (0.59 1.0 1.00 0.36 1.27) = 1.155% kept
HB2 LEU 50 - HA MET 46 20.000% * 0.9114% (0.48 1.0 1.00 0.35 0.02) = 0.911%
HB2 LEU 35 - HA MET 46 20.000% * 0.0967% (0.89 1.0 1.00 0.02 0.02) = 0.097%
HG LEU 35 - HA MET 46 20.000% * 0.0967% (0.89 1.0 1.00 0.02 0.02) = 0.097%
Peak 2016 (0.97, 5.11, 54.49 ppm):
5 chemical-shift based assignments, quality = 0.67, support = 4.27, residual support = 17.7:
T QG2 THR 41 - HA MET 46 20.000% * 50.2199% (0.48 10.00 2.26 6.36) = 50.220% kept
QG2 THR 10 - HA MET 46 20.000% * 35.7291% (0.89 1.00 7.70 30.96) = 35.729% kept
QG2 VAL 43 - HA MET 46 20.000% * 12.9612% (0.84 1.00 2.94 26.33) = 12.961% kept
HG LEU 57 - HA MET 46 20.000% * 1.0505% (0.41 1.00 0.49 0.47) = 1.051% kept
HG3 ARG+ 74 - HA MET 46 20.000% * 0.0392% (0.37 1.00 0.02 0.02) = 0.039%
Peak 2017 (0.84, 5.11, 54.49 ppm):
12 chemical-shift based assignments, quality = 0.798, support = 4.58, residual support = 14.8:
QG2 THR 10 - HA MET 46 8.333% * 26.3434% (0.65 7.70 30.96) = 26.343% kept
QG2 VAL 84 - HA MET 46 8.333% * 19.9309% (0.82 4.66 15.77) = 19.931% kept
QG2 ILE 9 - HA MET 46 8.333% * 18.8761% (0.91 3.96 3.12) = 18.876% kept
QG1 VAL 84 - HA MET 46 8.333% * 16.2038% (0.91 3.40 15.77) = 16.204% kept
QG2 ILE 79 - HA MET 46 8.333% * 9.9758% (0.79 2.41 2.57) = 9.976% kept
QD1 ILE 9 - HA MET 46 8.333% * 4.2549% (0.89 0.91 3.12) = 4.255% kept
HG LEU 71 - HA MET 46 8.333% * 4.1136% (0.66 1.19 0.47) = 4.114% kept
QG2 VAL 39 - HA MET 46 8.333% * 0.0952% (0.91 0.02 0.02) = 0.095%
QD1 LEU 68 - HA MET 46 8.333% * 0.0764% (0.73 0.02 0.02) = 0.076%
QD2 LEU 37 - HA MET 46 8.333% * 0.0693% (0.66 0.02 0.02) = 0.069%
QD1 LEU 50 - HA MET 46 8.333% * 0.0392% (0.37 0.02 0.02) = 0.039%
QD1 LEU 7 - HA MET 46 8.333% * 0.0212% (0.20 0.02 0.02) = 0.021%
Peak 2018 (7.24, 2.01, 30.54 ppm):
4 chemical-shift based assignments, quality = 0.613, support = 6.51, residual support = 100.1:
HN MET 46 - HG3 MET 46 25.000% * 89.2017% (0.62 7.19 112.25) = 89.202% kept
HN MET 46 - HB2 GLU- 19 25.000% * 10.7113% (0.60 0.89 0.12) = 10.711% kept
QD PHE 16 - HG3 MET 46 25.000% * 0.0442% (0.11 0.02 0.02) = 0.044%
QD PHE 16 - HB2 GLU- 19 25.000% * 0.0428% (0.11 0.02 0.02) = 0.043%
Peak 2019 (9.05, 2.01, 30.54 ppm):
2 chemical-shift based assignments, quality = 0.541, support = 5.99, residual support = 63.5:
HN ARG+ 47 - HG3 MET 46 50.000% * 90.0051% (0.54 6.57 70.54) = 90.005% kept
HN ARG+ 47 - HB2 GLU- 19 50.000% * 9.9949% (0.53 0.75 0.22) = 9.995% kept
Peak 2020 (4.64, 1.64, 33.13 ppm):
7 chemical-shift based assignments, quality = 0.613, support = 6.01, residual support = 156.3:
O HA ARG+ 47 - HB2 ARG+ 47 14.286% * 94.2606% (0.60 10.0 6.34 165.79) = 94.261% kept
HA ASP- 15 - HB2 ARG+ 47 14.286% * 4.7604% (0.93 1.0 0.65 0.11) = 4.760% kept
HA PRO 17 - HB2 ARG+ 47 14.286% * 0.7421% (0.90 1.0 0.11 0.02) = 0.742%
HA THR 42 - HB2 ARG+ 47 14.286% * 0.0884% (0.57 1.0 0.02 0.02) = 0.088%
HA SER 67 - HB2 ARG+ 47 14.286% * 0.0599% (0.38 1.0 0.02 0.02) = 0.060%
HA LEU 61 - HB2 ARG+ 47 14.286% * 0.0599% (0.38 1.0 0.02 0.96) = 0.060%
HA TRP 117 - HB2 ARG+ 47 14.286% * 0.0288% (0.18 1.0 0.02 0.02) = 0.029%
Peak 2021 (1.64, 1.50, 33.13 ppm):
13 chemical-shift based assignments, quality = 0.911, support = 4.32, residual support = 163.5:
O HB2 ARG+ 47 - HB3 ARG+ 47 7.692% * 98.6199% (0.92 10.0 4.38 165.79) = 98.620% kept
HB2 LEU 7 - HB3 ARG+ 47 7.692% * 0.6482% (0.64 1.0 0.19 0.02) = 0.648%
QD LYS+ 92 - HB3 ARG+ 47 7.692% * 0.0986% (0.92 1.0 0.02 0.02) = 0.099%
QD LYS+ 120 - HB3 ARG+ 47 7.692% * 0.0975% (0.91 1.0 0.02 0.02) = 0.098%
QD LYS+ 119 - HB3 ARG+ 47 7.692% * 0.0919% (0.86 1.0 0.02 0.02) = 0.092%
HG2 LYS+ 34 - HB3 ARG+ 47 7.692% * 0.0892% (0.84 1.0 0.02 0.02) = 0.089%
HD3 LYS+ 34 - HB3 ARG+ 47 7.692% * 0.0831% (0.78 1.0 0.02 0.02) = 0.083%
HD3 LYS+ 33 - HB3 ARG+ 47 7.692% * 0.0683% (0.64 1.0 0.02 0.02) = 0.068%
HB VAL 73 - HB3 ARG+ 47 7.692% * 0.0644% (0.60 1.0 0.02 0.02) = 0.064%
HG LEU 7 - HB3 ARG+ 47 7.692% * 0.0484% (0.45 1.0 0.02 0.02) = 0.048%
QB LYS+ 118 - HB3 ARG+ 47 7.692% * 0.0409% (0.38 1.0 0.02 0.02) = 0.041%
QD LYS+ 99 - HB3 ARG+ 47 7.692% * 0.0307% (0.29 1.0 0.02 0.02) = 0.031%
HB3 LYS+ 58 - HB3 ARG+ 47 7.692% * 0.0188% (0.18 1.0 0.02 1.81) = 0.019%
Peak 2022 (3.00, 1.35, 27.31 ppm):
12 chemical-shift based assignments, quality = 0.478, support = 4.77, residual support = 110.2:
O T HD3 ARG+ 47 - HG3 ARG+ 47 8.333% * 66.1180% (0.57 10.0 10.00 6.60 165.79) = 66.118% kept
T HE2 LYS+ 58 - HG3 ARG+ 47 8.333% * 23.2120% (0.25 1.0 10.00 1.62 1.81) = 23.212% kept
T HB2 ASP- 52 - HG3 ARG+ 47 8.333% * 9.8531% (0.48 1.0 10.00 0.35 1.47) = 9.853% kept
T HD3 ARG+ 47 - HG LEU 28 8.333% * 0.5387% (0.46 1.0 10.00 0.02 0.13) = 0.539%
HB2 TYR 100 - HG3 ARG+ 47 8.333% * 0.0675% (0.58 1.0 1.00 0.02 0.02) = 0.067%
HB2 TYR 100 - HG LEU 28 8.333% * 0.0550% (0.47 1.0 1.00 0.02 0.02) = 0.055%
HB2 ASP- 52 - HG LEU 28 8.333% * 0.0456% (0.39 1.0 1.00 0.02 0.02) = 0.046%
HE2 LYS+ 32 - HG3 ARG+ 47 8.333% * 0.0340% (0.29 1.0 1.00 0.02 0.02) = 0.034%
HE2 LYS+ 32 - HG LEU 28 8.333% * 0.0277% (0.24 1.0 1.00 0.02 3.12) = 0.028%
HE2 LYS+ 58 - HG LEU 28 8.333% * 0.0234% (0.20 1.0 1.00 0.02 0.02) = 0.023%
HB3 PHE 91 - HG3 ARG+ 47 8.333% * 0.0138% (0.12 1.0 1.00 0.02 0.12) = 0.014%
HB3 PHE 91 - HG LEU 28 8.333% * 0.0113% (0.10 1.0 1.00 0.02 0.02) = 0.011%
Peak 2023 (3.08, 1.35, 27.31 ppm):
10 chemical-shift based assignments, quality = 0.557, support = 4.67, residual support = 163.5:
O T HD2 ARG+ 47 - HG3 ARG+ 47 10.000% * 98.6241% (0.57 10.0 10.00 4.73 165.79) = 98.624% kept
T HD2 ARG+ 47 - HG LEU 28 10.000% * 0.8035% (0.46 1.0 10.00 0.02 0.13) = 0.804%
HB2 ASN 12 - HG3 ARG+ 47 10.000% * 0.1040% (0.60 1.0 1.00 0.02 0.02) = 0.104%
HB2 PHE 91 - HG3 ARG+ 47 10.000% * 0.1006% (0.58 1.0 1.00 0.02 0.12) = 0.101%
HB2 ASN 12 - HG LEU 28 10.000% * 0.0848% (0.49 1.0 1.00 0.02 0.30) = 0.085%
HB2 PHE 91 - HG LEU 28 10.000% * 0.0820% (0.47 1.0 1.00 0.02 0.02) = 0.082%
HE2 LYS+ 34 - HG3 ARG+ 47 10.000% * 0.0716% (0.41 1.0 1.00 0.02 0.02) = 0.072%
HE2 LYS+ 34 - HG LEU 28 10.000% * 0.0583% (0.33 1.0 1.00 0.02 0.02) = 0.058%
HB2 TYR 107 - HG3 ARG+ 47 10.000% * 0.0391% (0.22 1.0 1.00 0.02 0.24) = 0.039%
HB2 TYR 107 - HG LEU 28 10.000% * 0.0319% (0.18 1.0 1.00 0.02 0.44) = 0.032%
Peak 2024 (4.64, 1.35, 27.31 ppm):
12 chemical-shift based assignments, quality = 0.498, support = 4.26, residual support = 98.2:
O T HA ARG+ 47 - HG3 ARG+ 47 8.333% * 58.9475% (0.50 10.0 10.00 6.70 165.79) = 58.948% kept
T HA ASP- 15 - HG3 ARG+ 47 8.333% * 28.4478% (0.57 1.0 10.00 0.85 0.11) = 28.448% kept
T HA ARG+ 47 - HG LEU 28 8.333% * 8.1856% (0.41 1.0 10.00 0.34 0.13) = 8.186% kept
HA LEU 61 - HG LEU 28 8.333% * 2.2089% (0.30 1.0 1.00 1.27 21.03) = 2.209% kept
HA SER 67 - HG LEU 28 8.333% * 1.0991% (0.30 1.0 1.00 0.63 0.23) = 1.099% kept
T HA ASP- 15 - HG LEU 28 8.333% * 0.5439% (0.46 1.0 10.00 0.02 0.02) = 0.544%
HA PRO 17 - HG3 ARG+ 47 8.333% * 0.3716% (0.60 1.0 1.00 0.11 0.02) = 0.372%
HA PRO 17 - HG LEU 28 8.333% * 0.0574% (0.49 1.0 1.00 0.02 0.02) = 0.057%
HA LEU 61 - HG3 ARG+ 47 8.333% * 0.0428% (0.36 1.0 1.00 0.02 0.96) = 0.043%
HA SER 67 - HG3 ARG+ 47 8.333% * 0.0428% (0.36 1.0 1.00 0.02 0.02) = 0.043%
HA THR 42 - HG3 ARG+ 47 8.333% * 0.0290% (0.25 1.0 1.00 0.02 0.02) = 0.029%
HA THR 42 - HG LEU 28 8.333% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.024%
Peak 2025 (4.64, 3.00, 43.81 ppm):
6 chemical-shift based assignments, quality = 0.725, support = 5.53, residual support = 134.6:
T HA ARG+ 47 - HD3 ARG+ 47 16.667% * 81.1548% (0.71 10.00 6.74 165.79) = 81.155% kept
T HA ASP- 15 - HD3 ARG+ 47 16.667% * 16.7495% (0.81 10.00 0.36 0.11) = 16.750% kept
HA PRO 17 - HD3 ARG+ 47 16.667% * 1.1496% (0.85 1.00 0.24 0.02) = 1.150% kept
HA LEU 61 - HD3 ARG+ 47 16.667% * 0.8472% (0.52 1.00 0.29 0.96) = 0.847%
HA SER 67 - HD3 ARG+ 47 16.667% * 0.0589% (0.52 1.00 0.02 0.02) = 0.059%
HA THR 42 - HD3 ARG+ 47 16.667% * 0.0399% (0.35 1.00 0.02 0.02) = 0.040%
Peak 2026 (4.78, 3.00, 43.81 ppm):
1 chemical-shift based assignment, quality = 0.19, support = 1.44, residual support = 3.25:
HA GLN 49 - HD3 ARG+ 47 100.000% *100.0000% (0.19 1.44 3.25) = 100.000% kept
Not enough quality.
Peak unassigned.
Peak 2027 (4.64, 3.07, 43.81 ppm):
6 chemical-shift based assignments, quality = 0.724, support = 4.49, residual support = 128.0:
T HA ARG+ 47 - HD2 ARG+ 47 16.667% * 77.2221% (0.71 10.00 5.68 165.79) = 77.222% kept
T HA ASP- 15 - HD2 ARG+ 47 16.667% * 21.3592% (0.81 10.00 0.49 0.11) = 21.359% kept
HA LEU 61 - HD2 ARG+ 47 16.667% * 0.8378% (0.52 1.00 0.30 0.96) = 0.838%
HA PRO 17 - HD2 ARG+ 47 16.667% * 0.4868% (0.85 1.00 0.11 0.02) = 0.487%
HA SER 67 - HD2 ARG+ 47 16.667% * 0.0561% (0.52 1.00 0.02 0.02) = 0.056%
HA THR 42 - HD2 ARG+ 47 16.667% * 0.0380% (0.35 1.00 0.02 0.02) = 0.038%
Peak 2028 (4.78, 3.07, 43.81 ppm):
1 chemical-shift based assignment, quality = 0.19, support = 0.672, residual support = 3.25:
T HA GLN 49 - HD2 ARG+ 47 100.000% *100.0000% (0.19 10.00 0.67 3.25) = 100.000% kept
Not enough quality.
Peak unassigned.
Peak 2029 (1.58, 3.00, 43.81 ppm):
10 chemical-shift based assignments, quality = 0.831, support = 6.01, residual support = 158.2:
O T HG2 ARG+ 47 - HD3 ARG+ 47 10.000% * 95.3621% (0.85 10.0 10.00 6.28 165.79) = 95.362% kept
HB3 GLN 49 - HD3 ARG+ 47 10.000% * 2.1305% (0.52 1.0 1.00 0.74 3.25) = 2.131% kept
HB3 LYS+ 58 - HD3 ARG+ 47 10.000% * 1.1643% (0.38 1.0 1.00 0.55 1.81) = 1.164% kept
T QB ARG+ 115 - HD3 ARG+ 47 10.000% * 0.9452% (0.85 1.0 10.00 0.02 0.02) = 0.945%
QD LYS+ 58 - HD3 ARG+ 47 10.000% * 0.0952% (0.85 1.0 1.00 0.02 1.81) = 0.095%
HB2 LEU 57 - HD3 ARG+ 47 10.000% * 0.0920% (0.83 1.0 1.00 0.02 0.13) = 0.092%
HG3 LYS+ 34 - HD3 ARG+ 47 10.000% * 0.0880% (0.79 1.0 1.00 0.02 0.02) = 0.088%
QD LYS+ 66 - HD3 ARG+ 47 10.000% * 0.0540% (0.48 1.0 1.00 0.02 0.02) = 0.054%
QD LYS+ 69 - HD3 ARG+ 47 10.000% * 0.0392% (0.35 1.0 1.00 0.02 0.02) = 0.039%
HB3 LEU 37 - HD3 ARG+ 47 10.000% * 0.0294% (0.26 1.0 1.00 0.02 0.02) = 0.029%
Peak 2030 (1.35, 3.00, 43.81 ppm):
11 chemical-shift based assignments, quality = 0.804, support = 6.39, residual support = 153.1:
O HG3 ARG+ 47 - HD3 ARG+ 47 9.091% * 91.0180% (0.85 10.0 6.60 165.79) = 91.018% kept
QG2 THR 10 - HD3 ARG+ 47 9.091% * 6.8253% (0.23 1.0 5.51 31.33) = 6.825% kept
HB3 LYS+ 58 - HD3 ARG+ 47 9.091% * 1.6878% (0.57 1.0 0.55 1.81) = 1.688% kept
QG LYS+ 109 - HD3 ARG+ 47 9.091% * 0.0910% (0.85 1.0 0.02 0.02) = 0.091%
HB3 LEU 7 - HD3 ARG+ 47 9.091% * 0.0840% (0.79 1.0 0.02 0.02) = 0.084%
HB2 LYS+ 20 - HD3 ARG+ 47 9.091% * 0.0760% (0.71 1.0 0.02 0.02) = 0.076%
HB3 LEU 28 - HD3 ARG+ 47 9.091% * 0.0760% (0.71 1.0 0.02 0.13) = 0.076%
HG LEU 28 - HD3 ARG+ 47 9.091% * 0.0443% (0.42 1.0 0.02 0.13) = 0.044%
QG LYS+ 120 - HD3 ARG+ 47 9.091% * 0.0408% (0.38 1.0 0.02 0.02) = 0.041%
HB3 LEU 35 - HD3 ARG+ 47 9.091% * 0.0408% (0.38 1.0 0.02 0.02) = 0.041%
HG3 LYS+ 58 - HD3 ARG+ 47 9.091% * 0.0159% (0.15 1.0 0.02 1.81) = 0.016%
Peak 2031 (0.68, 3.00, 43.81 ppm):
8 chemical-shift based assignments, quality = 0.224, support = 5.29, residual support = 29.9:
T QD1 ILE 48 - HD3 ARG+ 47 12.500% * 55.5254% (0.15 10.00 6.65 35.26) = 55.525% kept
QG2 THR 10 - HD3 ARG+ 47 12.500% * 24.3283% (0.24 1.00 5.51 31.33) = 24.328% kept
QG1 VAL 82 - HD3 ARG+ 47 12.500% * 12.8000% (0.52 1.00 1.33 20.59) = 12.800% kept
QD1 LEU 31 - HD3 ARG+ 47 12.500% * 6.0919% (0.24 1.00 1.38 0.63) = 6.092% kept
QD1 ILE 79 - HD3 ARG+ 47 12.500% * 1.0583% (0.17 1.00 0.34 1.90) = 1.058% kept
QG2 VAL 73 - HD3 ARG+ 47 12.500% * 0.0706% (0.19 1.00 0.02 0.02) = 0.071%
QG2 VAL 4 - HD3 ARG+ 47 12.500% * 0.0627% (0.17 1.00 0.02 0.02) = 0.063%
QD1 LEU 57 - HD3 ARG+ 47 12.500% * 0.0627% (0.17 1.00 0.02 0.13) = 0.063%
Peak 2032 (0.83, 3.00, 43.81 ppm):
10 chemical-shift based assignments, quality = 0.606, support = 3.16, residual support = 15.3:
QG2 THR 10 - HD3 ARG+ 47 10.000% * 34.7898% (0.57 5.51 31.33) = 34.790% kept
HG LEU 71 - HD3 ARG+ 47 10.000% * 20.1504% (0.77 2.36 7.38) = 20.150% kept
QG2 ILE 79 - HD3 ARG+ 47 10.000% * 15.4588% (0.65 2.12 1.90) = 15.459% kept
QG2 VAL 84 - HD3 ARG+ 47 10.000% * 14.0540% (0.62 2.03 13.60) = 14.054% kept
QG2 ILE 9 - HD3 ARG+ 47 10.000% * 5.6920% (0.38 1.33 0.82) = 5.692% kept
QD2 LEU 61 - HD3 ARG+ 47 10.000% * 4.6993% (0.62 0.68 0.96) = 4.699% kept
QG1 VAL 84 - HD3 ARG+ 47 10.000% * 4.2095% (0.35 1.08 13.60) = 4.210% kept
QD1 ILE 9 - HD3 ARG+ 47 10.000% * 0.8241% (0.29 0.25 0.82) = 0.824%
QG2 VAL 39 - HD3 ARG+ 47 10.000% * 0.0927% (0.42 0.02 0.02) = 0.093%
QD1 LEU 68 - HD3 ARG+ 47 10.000% * 0.0294% (0.13 0.02 0.02) = 0.029%
Peak 2033 (1.58, 3.07, 43.81 ppm):
10 chemical-shift based assignments, quality = 0.836, support = 4.51, residual support = 162.1:
O T HG2 ARG+ 47 - HD2 ARG+ 47 10.000% * 97.8010% (0.85 10.0 10.00 4.61 165.79) = 97.801% kept
T HG3 LYS+ 34 - HD2 ARG+ 47 10.000% * 0.9028% (0.79 1.0 10.00 0.02 0.02) = 0.903%
HB3 LYS+ 58 - HD2 ARG+ 47 10.000% * 0.8222% (0.38 1.0 1.00 0.38 1.81) = 0.822%
QD LYS+ 58 - HD2 ARG+ 47 10.000% * 0.0976% (0.85 1.0 1.00 0.02 1.81) = 0.098%
QB ARG+ 115 - HD2 ARG+ 47 10.000% * 0.0969% (0.85 1.0 1.00 0.02 0.02) = 0.097%
HB2 LEU 57 - HD2 ARG+ 47 10.000% * 0.0944% (0.83 1.0 1.00 0.02 0.13) = 0.094%
HB3 GLN 49 - HD2 ARG+ 47 10.000% * 0.0593% (0.52 1.0 1.00 0.02 3.25) = 0.059%
QD LYS+ 66 - HD2 ARG+ 47 10.000% * 0.0554% (0.48 1.0 1.00 0.02 0.02) = 0.055%
QD LYS+ 69 - HD2 ARG+ 47 10.000% * 0.0402% (0.35 1.0 1.00 0.02 0.02) = 0.040%
HB3 LEU 37 - HD2 ARG+ 47 10.000% * 0.0302% (0.26 1.0 1.00 0.02 0.02) = 0.030%
Peak 2034 (1.35, 3.07, 43.81 ppm):
11 chemical-shift based assignments, quality = 0.812, support = 4.64, residual support = 155.5:
O HG3 ARG+ 47 - HD2 ARG+ 47 9.091% * 92.6981% (0.85 10.0 4.73 165.79) = 92.698% kept
QG2 THR 10 - HD2 ARG+ 47 9.091% * 5.6408% (0.23 1.0 4.47 31.33) = 5.641% kept
HB3 LYS+ 58 - HD2 ARG+ 47 9.091% * 1.1835% (0.57 1.0 0.38 1.81) = 1.184% kept
QG LYS+ 109 - HD2 ARG+ 47 9.091% * 0.0927% (0.85 1.0 0.02 0.02) = 0.093%
HB3 LEU 7 - HD2 ARG+ 47 9.091% * 0.0856% (0.79 1.0 0.02 0.02) = 0.086%
HB2 LYS+ 20 - HD2 ARG+ 47 9.091% * 0.0774% (0.71 1.0 0.02 0.02) = 0.077%
HB3 LEU 28 - HD2 ARG+ 47 9.091% * 0.0774% (0.71 1.0 0.02 0.13) = 0.077%
HG LEU 28 - HD2 ARG+ 47 9.091% * 0.0451% (0.42 1.0 0.02 0.13) = 0.045%
QG LYS+ 120 - HD2 ARG+ 47 9.091% * 0.0416% (0.38 1.0 0.02 0.02) = 0.042%
HB3 LEU 35 - HD2 ARG+ 47 9.091% * 0.0416% (0.38 1.0 0.02 0.02) = 0.042%
HG3 LYS+ 58 - HD2 ARG+ 47 9.091% * 0.0162% (0.15 1.0 0.02 1.81) = 0.016%
Peak 2035 (0.83, 3.07, 43.81 ppm):
10 chemical-shift based assignments, quality = 0.614, support = 2.64, residual support = 14.9:
QG2 THR 10 - HD2 ARG+ 47 10.000% * 32.5515% (0.57 4.47 31.33) = 32.551% kept
HG LEU 71 - HD2 ARG+ 47 10.000% * 23.9436% (0.77 2.43 7.38) = 23.944% kept
QG2 VAL 84 - HD2 ARG+ 47 10.000% * 15.1226% (0.62 1.90 13.60) = 15.123% kept
QG2 ILE 79 - HD2 ARG+ 47 10.000% * 12.4016% (0.65 1.48 1.90) = 12.402% kept
QD2 LEU 61 - HD2 ARG+ 47 10.000% * 5.2646% (0.62 0.66 0.96) = 5.265% kept
QG2 ILE 9 - HD2 ARG+ 47 10.000% * 5.2224% (0.38 1.06 0.82) = 5.222% kept
QG1 VAL 84 - HD2 ARG+ 47 10.000% * 4.1650% (0.35 0.92 13.60) = 4.165% kept
QD1 ILE 9 - HD2 ARG+ 47 10.000% * 1.1880% (0.29 0.32 0.82) = 1.188% kept
QG2 VAL 39 - HD2 ARG+ 47 10.000% * 0.1069% (0.42 0.02 0.02) = 0.107%
QD1 LEU 68 - HD2 ARG+ 47 10.000% * 0.0339% (0.13 0.02 0.02) = 0.034%
Peak 2036 (0.68, 3.07, 43.81 ppm):
8 chemical-shift based assignments, quality = 0.26, support = 3.97, residual support = 27.7:
QG2 THR 10 - HD2 ARG+ 47 12.500% * 38.8777% (0.24 4.47 31.33) = 38.878% kept
QD1 ILE 48 - HD2 ARG+ 47 12.500% * 32.8113% (0.15 6.00 35.26) = 32.811% kept
QG1 VAL 82 - HD2 ARG+ 47 12.500% * 19.0322% (0.52 1.01 20.59) = 19.032% kept
QD1 LEU 31 - HD2 ARG+ 47 12.500% * 7.4349% (0.24 0.86 0.63) = 7.435% kept
QD1 ILE 79 - HD2 ARG+ 47 12.500% * 1.4578% (0.17 0.24 1.90) = 1.458% kept
QG2 VAL 73 - HD2 ARG+ 47 12.500% * 0.1390% (0.19 0.02 0.02) = 0.139%
QG2 VAL 4 - HD2 ARG+ 47 12.500% * 0.1236% (0.17 0.02 0.02) = 0.124%
QD1 LEU 57 - HD2 ARG+ 47 12.500% * 0.1236% (0.17 0.02 0.13) = 0.124%
Peak 2037 (0.82, 1.35, 27.31 ppm):
22 chemical-shift based assignments, quality = 0.33, support = 3.66, residual support = 30.8:
T HG LEU 71 - HG3 ARG+ 47 4.545% * 31.6079% (0.39 1.0 10.00 2.46 7.38) = 31.608% kept
T QG2 THR 10 - HG3 ARG+ 47 4.545% * 31.4013% (0.38 1.0 10.00 6.06 31.33) = 31.401% kept
O T QD2 LEU 28 - HG LEU 28 4.545% * 11.0682% (0.14 10.0 10.00 6.09 163.79) = 11.068% kept
T QG2 THR 10 - HG LEU 28 4.545% * 8.4151% (0.31 1.0 10.00 0.66 0.11) = 8.415% kept
T QD2 LEU 28 - HG3 ARG+ 47 4.545% * 5.9752% (0.17 1.0 10.00 0.88 0.13) = 5.975% kept
QG2 VAL 84 - HG3 ARG+ 47 4.545% * 2.9375% (0.27 1.0 1.00 2.68 13.60) = 2.938% kept
QD2 LEU 61 - HG3 ARG+ 47 4.545% * 2.5206% (0.57 1.0 1.00 1.09 0.96) = 2.521% kept
QG2 ILE 79 - HG3 ARG+ 47 4.545% * 2.4302% (0.29 1.0 1.00 2.04 1.90) = 2.430% kept
HG LEU 71 - HG LEU 28 4.545% * 2.1887% (0.31 1.0 1.00 1.70 0.65) = 2.189% kept
QD2 LEU 61 - HG LEU 28 4.545% * 0.9393% (0.46 1.0 1.00 0.50 21.03) = 0.939%
QG2 VAL 39 - HG3 ARG+ 47 4.545% * 0.2206% (0.15 1.0 1.00 0.36 0.02) = 0.221%
T QD2 LEU 7 - HG3 ARG+ 47 4.545% * 0.1088% (0.13 1.0 10.00 0.02 0.02) = 0.109%
T QD2 LEU 7 - HG LEU 28 4.545% * 0.0886% (0.11 1.0 10.00 0.02 0.02) = 0.089%
QG2 ILE 79 - HG LEU 28 4.545% * 0.0194% (0.24 1.0 1.00 0.02 0.02) = 0.019%
QG2 VAL 84 - HG LEU 28 4.545% * 0.0178% (0.22 1.0 1.00 0.02 0.02) = 0.018%
QG2 ILE 9 - HG3 ARG+ 47 4.545% * 0.0109% (0.13 1.0 1.00 0.02 0.82) = 0.011%
QG2 VAL 39 - HG LEU 28 4.545% * 0.0099% (0.12 1.0 1.00 0.02 0.10) = 0.010%
QG1 VAL 84 - HG3 ARG+ 47 4.545% * 0.0097% (0.12 1.0 1.00 0.02 13.60) = 0.010%
QG2 ILE 9 - HG LEU 28 4.545% * 0.0089% (0.11 1.0 1.00 0.02 0.02) = 0.009%
QG1 VAL 84 - HG LEU 28 4.545% * 0.0079% (0.10 1.0 1.00 0.02 0.02) = 0.008%
QD1 ILE 9 - HG3 ARG+ 47 4.545% * 0.0075% (0.09 1.0 1.00 0.02 0.82) = 0.008%
QD1 ILE 9 - HG LEU 28 4.545% * 0.0061% (0.08 1.0 1.00 0.02 0.02) = 0.006%
Peak 2038 (1.37, 1.58, 27.31 ppm):
10 chemical-shift based assignments, quality = 0.259, support = 4.69, residual support = 132.2:
O T HG3 ARG+ 47 - HG2 ARG+ 47 10.000% * 76.4639% (0.27 10.0 10.00 4.17 165.79) = 76.464% kept
QG2 THR 10 - HG2 ARG+ 47 10.000% * 17.1589% (0.14 1.0 1.00 8.59 31.33) = 17.159% kept
HB3 LYS+ 58 - HG2 ARG+ 47 10.000% * 4.2456% (0.46 1.0 1.00 0.64 1.81) = 4.246% kept
T HG LEU 28 - HG2 ARG+ 47 10.000% * 1.7017% (0.60 1.0 10.00 0.02 0.13) = 1.702% kept
QG LYS+ 119 - HG2 ARG+ 47 10.000% * 0.1238% (0.43 1.0 1.00 0.02 0.02) = 0.124%
HB3 LEU 7 - HG2 ARG+ 47 10.000% * 0.1172% (0.41 1.0 1.00 0.02 0.02) = 0.117%
QG LYS+ 109 - HG2 ARG+ 47 10.000% * 0.0765% (0.27 1.0 1.00 0.02 0.02) = 0.076%
HB2 ARG+ 74 - HG2 ARG+ 47 10.000% * 0.0526% (0.18 1.0 1.00 0.02 0.02) = 0.053%
HB3 LEU 28 - HG2 ARG+ 47 10.000% * 0.0299% (0.10 1.0 1.00 0.02 0.13) = 0.030%
HB2 LYS+ 20 - HG2 ARG+ 47 10.000% * 0.0299% (0.10 1.0 1.00 0.02 0.02) = 0.030%
Peak 2039 (1.58, 1.35, 27.31 ppm):
20 chemical-shift based assignments, quality = 0.575, support = 4.0, residual support = 158.3:
O T HG2 ARG+ 47 - HG3 ARG+ 47 5.000% * 95.4857% (0.60 10.0 10.00 4.17 165.79) = 95.486% kept
HB3 LYS+ 58 - HG3 ARG+ 47 5.000% * 1.8447% (0.26 1.0 1.00 0.88 1.81) = 1.845% kept
T QD LYS+ 58 - HG3 ARG+ 47 5.000% * 0.9527% (0.60 1.0 10.00 0.02 1.81) = 0.953%
T HG2 ARG+ 47 - HG LEU 28 5.000% * 0.7780% (0.49 1.0 10.00 0.02 0.13) = 0.778%
QB ARG+ 115 - HG3 ARG+ 47 5.000% * 0.0946% (0.59 1.0 1.00 0.02 0.02) = 0.095%
HB2 LEU 57 - HG3 ARG+ 47 5.000% * 0.0922% (0.58 1.0 1.00 0.02 0.13) = 0.092%
HG3 LYS+ 34 - HG3 ARG+ 47 5.000% * 0.0881% (0.55 1.0 1.00 0.02 0.02) = 0.088%
QD LYS+ 58 - HG LEU 28 5.000% * 0.0776% (0.49 1.0 1.00 0.02 0.02) = 0.078%
QB ARG+ 115 - HG LEU 28 5.000% * 0.0771% (0.48 1.0 1.00 0.02 0.02) = 0.077%
HB2 LEU 57 - HG LEU 28 5.000% * 0.0751% (0.47 1.0 1.00 0.02 0.02) = 0.075%
HG3 LYS+ 34 - HG LEU 28 5.000% * 0.0718% (0.45 1.0 1.00 0.02 0.02) = 0.072%
HB3 GLN 49 - HG3 ARG+ 47 5.000% * 0.0579% (0.36 1.0 1.00 0.02 3.25) = 0.058%
QD LYS+ 66 - HG3 ARG+ 47 5.000% * 0.0541% (0.34 1.0 1.00 0.02 0.02) = 0.054%
HB3 GLN 49 - HG LEU 28 5.000% * 0.0472% (0.30 1.0 1.00 0.02 0.02) = 0.047%
QD LYS+ 66 - HG LEU 28 5.000% * 0.0440% (0.28 1.0 1.00 0.02 6.13) = 0.044%
QD LYS+ 69 - HG3 ARG+ 47 5.000% * 0.0393% (0.25 1.0 1.00 0.02 0.02) = 0.039%
HB3 LYS+ 58 - HG LEU 28 5.000% * 0.0343% (0.21 1.0 1.00 0.02 0.02) = 0.034%
QD LYS+ 69 - HG LEU 28 5.000% * 0.0320% (0.20 1.0 1.00 0.02 0.02) = 0.032%
HB3 LEU 37 - HG3 ARG+ 47 5.000% * 0.0295% (0.18 1.0 1.00 0.02 0.02) = 0.029%
HB3 LEU 37 - HG LEU 28 5.000% * 0.0240% (0.15 1.0 1.00 0.02 0.67) = 0.024%
Peak 2040 (0.83, 1.58, 27.31 ppm):
10 chemical-shift based assignments, quality = 0.429, support = 5.09, residual support = 15.2:
QG2 THR 10 - HG2 ARG+ 47 10.000% * 35.1671% (0.40 8.59 31.33) = 35.167% kept
HG LEU 71 - HG2 ARG+ 47 10.000% * 27.0349% (0.54 4.88 7.38) = 27.035% kept
QG2 VAL 84 - HG2 ARG+ 47 10.000% * 11.0871% (0.43 2.47 13.60) = 11.087% kept
QG2 ILE 79 - HG2 ARG+ 47 10.000% * 9.8649% (0.46 2.09 1.90) = 9.865% kept
QG2 ILE 9 - HG2 ARG+ 47 10.000% * 6.2552% (0.27 2.26 0.82) = 6.255% kept
QD2 LEU 61 - HG2 ARG+ 47 10.000% * 5.2048% (0.43 1.16 0.96) = 5.205% kept
QG1 VAL 84 - HG2 ARG+ 47 10.000% * 2.9461% (0.25 1.16 13.60) = 2.946% kept
QD1 ILE 9 - HG2 ARG+ 47 10.000% * 2.3608% (0.20 1.12 0.82) = 2.361% kept
QG2 VAL 39 - HG2 ARG+ 47 10.000% * 0.0601% (0.29 0.02 0.02) = 0.060%
QD1 LEU 68 - HG2 ARG+ 47 10.000% * 0.0191% (0.09 0.02 0.02) = 0.019%
Peak 2041 (0.83, 1.50, 33.13 ppm):
11 chemical-shift based assignments, quality = 0.768, support = 1.92, residual support = 5.59:
T QG2 ILE 79 - HB3 ARG+ 47 9.091% * 44.2847% (0.88 10.00 1.72 1.90) = 44.285% kept
T QG2 ILE 9 - HB3 ARG+ 47 9.091% * 25.2464% (0.64 10.00 1.35 0.82) = 25.246% kept
QG2 THR 10 - HB3 ARG+ 47 9.091% * 9.3083% (0.63 1.00 5.04 31.33) = 9.308% kept
HG LEU 71 - HB3 ARG+ 47 9.091% * 6.2937% (0.93 1.00 2.32 7.38) = 6.294% kept
QG2 VAL 84 - HB3 ARG+ 47 9.091% * 5.9908% (0.86 1.00 2.39 13.60) = 5.991% kept
T QD1 ILE 9 - HB3 ARG+ 47 9.091% * 5.4208% (0.53 10.00 0.35 0.82) = 5.421% kept
QG1 VAL 84 - HB3 ARG+ 47 9.091% * 2.1426% (0.60 1.00 1.22 13.60) = 2.143% kept
QD2 LEU 61 - HB3 ARG+ 47 9.091% * 1.2429% (0.45 1.00 0.94 0.96) = 1.243% kept
QG2 VAL 39 - HB3 ARG+ 47 9.091% * 0.0395% (0.68 1.00 0.02 0.02) = 0.039%
QD1 LEU 68 - HB3 ARG+ 47 9.091% * 0.0168% (0.29 1.00 0.02 0.02) = 0.017%
QD2 LEU 37 - HB3 ARG+ 47 9.091% * 0.0136% (0.23 1.00 0.02 0.02) = 0.014%
Peak 2042 (0.69, 1.50, 33.13 ppm):
6 chemical-shift based assignments, quality = 0.546, support = 3.31, residual support = 24.0:
QG1 VAL 82 - HB3 ARG+ 47 16.667% * 53.6860% (0.78 1.00 2.30 20.59) = 53.686% kept
QG2 THR 10 - HB3 ARG+ 47 16.667% * 41.0745% (0.27 1.00 5.04 31.33) = 41.074% kept
QD1 ILE 79 - HB3 ARG+ 47 16.667% * 2.6991% (0.35 1.00 0.26 1.90) = 2.699% kept
T QG2 VAL 4 - HB3 ARG+ 47 16.667% * 2.1003% (0.35 10.00 0.02 0.02) = 2.100% kept
QG2 VAL 73 - HB3 ARG+ 47 16.667% * 0.2301% (0.38 1.00 0.02 0.02) = 0.230%
QD1 LEU 57 - HB3 ARG+ 47 16.667% * 0.2100% (0.35 1.00 0.02 0.13) = 0.210%
Peak 2043 (0.84, 1.64, 33.13 ppm):
12 chemical-shift based assignments, quality = 0.801, support = 2.65, residual support = 13.7:
QG2 THR 10 - HB2 ARG+ 47 8.333% * 26.5188% (0.65 1.00 4.87 31.33) = 26.519% kept
QG2 VAL 84 - HB2 ARG+ 47 8.333% * 18.5231% (0.93 1.00 2.37 13.60) = 18.523% kept
HG LEU 71 - HB2 ARG+ 47 8.333% * 16.4197% (0.88 1.00 2.22 7.38) = 16.420% kept
QG2 ILE 79 - HB2 ARG+ 47 8.333% * 14.2534% (0.93 1.00 1.83 1.90) = 14.253% kept
QG2 ILE 9 - HB2 ARG+ 47 8.333% * 9.9788% (0.84 1.00 1.42 0.82) = 9.979% kept
QG1 VAL 84 - HB2 ARG+ 47 8.333% * 9.3678% (0.81 1.00 1.38 13.60) = 9.368% kept
QD1 ILE 9 - HB2 ARG+ 47 8.333% * 2.0176% (0.75 1.00 0.32 0.82) = 2.018% kept
QD2 LEU 61 - HB2 ARG+ 47 8.333% * 1.8532% (0.26 1.00 0.85 0.96) = 1.853% kept
T QD1 LEU 68 - HB2 ARG+ 47 8.333% * 0.8224% (0.49 10.00 0.02 0.02) = 0.822%
QG2 VAL 39 - HB2 ARG+ 47 8.333% * 0.1443% (0.86 1.00 0.02 0.02) = 0.144%
QD2 LEU 37 - HB2 ARG+ 47 8.333% * 0.0701% (0.42 1.00 0.02 0.02) = 0.070%
QD1 LEU 50 - HB2 ARG+ 47 8.333% * 0.0309% (0.18 1.00 0.02 0.16) = 0.031%
Peak 2044 (0.68, 1.64, 33.13 ppm):
4 chemical-shift based assignments, quality = 0.318, support = 4.24, residual support = 27.7:
QD1 ILE 48 - HB2 ARG+ 47 25.000% * 43.1737% (0.32 5.56 35.26) = 43.174% kept
QG2 THR 10 - HB2 ARG+ 47 25.000% * 29.4555% (0.25 4.87 31.33) = 29.456% kept
QG1 VAL 82 - HB2 ARG+ 47 25.000% * 15.5206% (0.35 1.82 20.59) = 15.521% kept
QD1 LEU 31 - HB2 ARG+ 47 25.000% * 11.8502% (0.45 1.07 0.63) = 11.850% kept
Peak 2045 (1.50, 1.64, 33.13 ppm):
7 chemical-shift based assignments, quality = 0.897, support = 4.04, residual support = 149.8:
O T HB3 ARG+ 47 - HB2 ARG+ 47 14.286% * 90.3034% (0.93 10.0 10.00 4.38 165.79) = 90.303% kept
HB3 LYS+ 58 - HB2 ARG+ 47 14.286% * 4.7160% (0.83 1.0 1.00 1.18 1.81) = 4.716% kept
QD LYS+ 32 - HB2 ARG+ 47 14.286% * 1.5153% (0.53 1.0 1.00 0.59 0.02) = 1.515% kept
QD LYS+ 21 - HB2 ARG+ 47 14.286% * 1.3930% (0.32 1.0 1.00 0.90 0.12) = 1.393% kept
HB2 LYS+ 21 - HB2 ARG+ 47 14.286% * 1.2382% (0.45 1.0 1.00 0.56 0.12) = 1.238% kept
HG12 ILE 9 - HB2 ARG+ 47 14.286% * 0.7468% (0.90 1.0 1.00 0.17 0.82) = 0.747%
QG LYS+ 33 - HB2 ARG+ 47 14.286% * 0.0873% (0.90 1.0 1.00 0.02 0.02) = 0.087%
Peak 2046 (2.99, 1.64, 33.13 ppm):
6 chemical-shift based assignments, quality = 0.906, support = 5.34, residual support = 159.3:
O HD3 ARG+ 47 - HB2 ARG+ 47 16.667% * 96.0656% (0.92 10.0 5.54 165.79) = 96.066% kept
HE2 LYS+ 32 - HB2 ARG+ 47 16.667% * 2.6065% (0.71 1.0 0.70 0.02) = 2.607% kept
HE2 LYS+ 58 - HB2 ARG+ 47 16.667% * 0.8738% (0.18 1.0 0.91 1.81) = 0.874%
HB2 TYR 100 - HB2 ARG+ 47 16.667% * 0.3192% (0.71 1.0 0.09 0.02) = 0.319%
HB2 ASP- 52 - HB2 ARG+ 47 16.667% * 0.0950% (0.91 1.0 0.02 1.47) = 0.095%
HB3 PHE 91 - HB2 ARG+ 47 16.667% * 0.0398% (0.38 1.0 0.02 0.12) = 0.040%
Peak 2047 (3.03, 1.64, 33.13 ppm):
3 chemical-shift based assignments, quality = 0.623, support = 0.824, residual support = 1.48:
HE2 LYS+ 58 - HB2 ARG+ 47 33.333% * 79.5311% (0.71 0.91 1.81) = 79.531% kept
HB2 TYR 107 - HB2 ARG+ 47 33.333% * 18.5205% (0.29 0.53 0.24) = 18.520% kept
HB2 TYR 100 - HB2 ARG+ 47 33.333% * 1.9484% (0.18 0.09 0.02) = 1.948% kept
Peak 2048 (2.99, 1.50, 33.13 ppm):
5 chemical-shift based assignments, quality = 0.808, support = 6.31, residual support = 162.4:
O HD3 ARG+ 47 - HB3 ARG+ 47 20.000% * 97.9577% (0.81 10.0 6.43 165.79) = 97.958% kept
HE2 LYS+ 32 - HB3 ARG+ 47 20.000% * 1.7991% (0.88 1.0 0.34 0.02) = 1.799% kept
HB2 ASP- 52 - HB3 ARG+ 47 20.000% * 0.1107% (0.91 1.0 0.02 1.47) = 0.111%
HB3 PHE 91 - HB3 ARG+ 47 20.000% * 0.0731% (0.60 1.0 0.02 0.12) = 0.073%
HB2 TYR 100 - HB3 ARG+ 47 20.000% * 0.0594% (0.49 1.0 0.02 0.02) = 0.059%
Peak 2049 (3.07, 1.50, 33.13 ppm):
5 chemical-shift based assignments, quality = 0.918, support = 5.55, residual support = 161.2:
O HD2 ARG+ 47 - HB3 ARG+ 47 20.000% * 97.2047% (0.93 10.0 5.69 165.79) = 97.205% kept
HB2 TYR 107 - HB3 ARG+ 47 20.000% * 2.5240% (0.57 1.0 0.85 0.24) = 2.524% kept
HB2 PHE 91 - HB3 ARG+ 47 20.000% * 0.0966% (0.92 1.0 0.02 0.12) = 0.097%
HE2 LYS+ 34 - HB3 ARG+ 47 20.000% * 0.0874% (0.84 1.0 0.02 0.02) = 0.087%
HB2 ASN 12 - HB3 ARG+ 47 20.000% * 0.0874% (0.84 1.0 0.02 0.02) = 0.087%
Peak 2050 (2.98, 1.58, 27.31 ppm):
6 chemical-shift based assignments, quality = 0.434, support = 4.09, residual support = 97.1:
O T HD3 ARG+ 47 - HG2 ARG+ 47 16.667% * 58.2046% (0.39 10.0 10.00 6.28 165.79) = 58.205% kept
T HB2 ASP- 52 - HG2 ARG+ 47 16.667% * 40.1598% (0.50 1.0 10.00 1.07 1.47) = 40.160% kept
HE2 LYS+ 32 - HG2 ARG+ 47 16.667% * 1.5120% (0.60 1.0 1.00 0.34 0.02) = 1.512% kept
HB3 PHE 91 - HG2 ARG+ 47 16.667% * 0.0780% (0.52 1.0 1.00 0.02 0.12) = 0.078%
HB2 TYR 100 - HG2 ARG+ 47 16.667% * 0.0278% (0.18 1.0 1.00 0.02 0.02) = 0.028%
HB2 ASP- 55 - HG2 ARG+ 47 16.667% * 0.0178% (0.12 1.0 1.00 0.02 0.02) = 0.018%
Peak 2051 (3.06, 1.58, 27.31 ppm):
5 chemical-shift based assignments, quality = 0.396, support = 4.39, residual support = 156.6:
O T HD2 ARG+ 47 - HG2 ARG+ 47 20.000% * 94.4337% (0.39 10.0 10.00 4.61 165.79) = 94.434% kept
HB2 TYR 107 - HG2 ARG+ 47 20.000% * 5.2830% (0.59 1.0 1.00 0.73 0.24) = 5.283% kept
HE2 LYS+ 34 - HG2 ARG+ 47 20.000% * 0.1348% (0.55 1.0 1.00 0.02 0.02) = 0.135%
HB2 PHE 91 - HG2 ARG+ 47 20.000% * 0.0885% (0.36 1.0 1.00 0.02 0.12) = 0.089%
HB2 ASN 12 - HG2 ARG+ 47 20.000% * 0.0600% (0.25 1.0 1.00 0.02 0.02) = 0.060%
Peak 2052 (4.63, 1.58, 27.31 ppm):
7 chemical-shift based assignments, quality = 0.455, support = 4.05, residual support = 97.2:
O T HA ARG+ 47 - HG2 ARG+ 47 14.286% * 58.5712% (0.36 10.0 10.00 6.33 165.79) = 58.571% kept
T HA ASP- 15 - HG2 ARG+ 47 14.286% * 40.7903% (0.60 1.0 10.00 0.85 0.11) = 40.790% kept
HA PRO 17 - HG2 ARG+ 47 14.286% * 0.4820% (0.57 1.0 1.00 0.11 0.02) = 0.482%
HA THR 42 - HG2 ARG+ 47 14.286% * 0.0625% (0.39 1.0 1.00 0.02 0.02) = 0.062%
HA SER 67 - HG2 ARG+ 47 14.286% * 0.0362% (0.22 1.0 1.00 0.02 0.02) = 0.036%
HA LEU 61 - HG2 ARG+ 47 14.286% * 0.0362% (0.22 1.0 1.00 0.02 0.96) = 0.036%
HA TRP 117 - HG2 ARG+ 47 14.286% * 0.0215% (0.13 1.0 1.00 0.02 0.02) = 0.021%
Peak 2053 (4.64, 1.50, 33.13 ppm):
6 chemical-shift based assignments, quality = 0.808, support = 4.88, residual support = 118.1:
O T HA ARG+ 47 - HB3 ARG+ 47 16.667% * 71.2278% (0.78 10.0 10.00 6.59 165.79) = 71.228% kept
T HA ASP- 15 - HB3 ARG+ 47 16.667% * 26.3540% (0.88 1.0 10.00 0.65 0.11) = 26.354% kept
HA PRO 17 - HB3 ARG+ 47 16.667% * 2.2797% (0.93 1.0 1.00 0.54 0.02) = 2.280% kept
HA LEU 61 - HB3 ARG+ 47 16.667% * 0.0517% (0.57 1.0 1.00 0.02 0.96) = 0.052%
HA SER 67 - HB3 ARG+ 47 16.667% * 0.0517% (0.57 1.0 1.00 0.02 0.02) = 0.052%
HA THR 42 - HB3 ARG+ 47 16.667% * 0.0351% (0.38 1.0 1.00 0.02 0.02) = 0.035%
Peak 2054 (9.07, 1.64, 33.13 ppm):
1 chemical-shift based assignment, quality = 0.677, support = 6.51, residual support = 165.8:
O HN ARG+ 47 - HB2 ARG+ 47 100.000% *100.0000% (0.68 10.0 6.51 165.79) = 100.000% kept
Peak 2055 (9.06, 1.50, 33.13 ppm):
1 chemical-shift based assignment, quality = 0.932, support = 6.89, residual support = 165.8:
O HN ARG+ 47 - HB3 ARG+ 47 100.000% *100.0000% (0.93 10.0 6.89 165.79) = 100.000% kept
Peak 2056 (9.07, 1.58, 27.31 ppm):
1 chemical-shift based assignment, quality = 0.434, support = 7.2, residual support = 165.8:
HN ARG+ 47 - HG2 ARG+ 47 100.000% *100.0000% (0.43 7.20 165.79) = 100.000% kept
Peak 2057 (9.09, 1.35, 27.31 ppm):
2 chemical-shift based assignments, quality = 0.383, support = 5.69, residual support = 33.7:
HN ILE 48 - HG3 ARG+ 47 50.000% * 95.6052% (0.39 5.94 35.26) = 95.605% kept
HN ILE 48 - HG LEU 28 50.000% * 4.3948% (0.31 0.34 0.02) = 4.395% kept
Peak 2058 (9.48, 1.58, 27.31 ppm):
2 chemical-shift based assignments, quality = 0.474, support = 1.88, residual support = 31.0:
HN THR 10 - HG2 ARG+ 47 50.000% * 99.0063% (0.48 1.90 31.33) = 99.006% kept
HN LYS+ 58 - HG2 ARG+ 47 50.000% * 0.9937% (0.46 0.02 1.81) = 0.994%
Peak 2059 (8.38, 1.58, 27.31 ppm):
6 chemical-shift based assignments, quality = 0.342, support = 1.01, residual support = 0.551:
HN THR 11 - HG2 ARG+ 47 16.667% * 55.2416% (0.18 1.56 0.88) = 55.242% kept
HN LEU 50 - HG2 ARG+ 47 16.667% * 39.3326% (0.55 0.37 0.16) = 39.333% kept
HN VAL 4 - HG2 ARG+ 47 16.667% * 2.2927% (0.60 0.02 0.02) = 2.293% kept
HN ASP- 104 - HG2 ARG+ 47 16.667% * 1.9150% (0.50 0.02 0.02) = 1.915% kept
HN GLU- 98 - HG2 ARG+ 47 16.667% * 0.7076% (0.18 0.02 0.02) = 0.708%
HN ARG+ 110 - HG2 ARG+ 47 16.667% * 0.5104% (0.13 0.02 0.02) = 0.510%
Peak 2060 (8.25, 1.58, 27.31 ppm):
4 chemical-shift based assignments, quality = 0.517, support = 1.28, residual support = 0.766:
HN ASP- 70 - HG2 ARG+ 47 25.000% * 61.5030% (0.55 1.46 0.36) = 61.503% kept
HN ASP- 52 - HG2 ARG+ 47 25.000% * 37.1073% (0.48 1.02 1.47) = 37.107% kept
HN ASP- 90 - HG2 ARG+ 47 25.000% * 0.9106% (0.60 0.02 0.02) = 0.911%
HN THR 111 - HG2 ARG+ 47 25.000% * 0.4791% (0.31 0.02 0.02) = 0.479%
Peak 2061 (6.86, 1.58, 27.31 ppm):
2 chemical-shift based assignments, quality = 0.367, support = 0.546, residual support = 1.1:
QE TYR 77 - HG2 ARG+ 47 50.000% * 95.5745% (0.36 0.57 1.15) = 95.575% kept
HE22 GLN 56 - HG2 ARG+ 47 50.000% * 4.4255% (0.48 0.02 0.02) = 4.425% kept
Peak 2062 (1.08, 0.64, 52.22 ppm):
7 chemical-shift based assignments, quality = 0.493, support = 2.87, residual support = 10.6:
QG2 THR 10 - QD1 ILE 48 14.286% * 38.3935% (0.65 3.57 11.32) = 38.394% kept
QB ALA 81 - QD1 ILE 48 14.286% * 24.3634% (0.55 2.70 17.75) = 24.363% kept
HG3 LYS+ 32 - QD1 ILE 48 14.286% * 18.0908% (0.39 2.83 8.70) = 18.091% kept
HB3 LEU 50 - QD1 ILE 48 14.286% * 7.4037% (0.19 2.36 3.58) = 7.404% kept
HG3 LYS+ 20 - QD1 ILE 48 14.286% * 4.9368% (0.17 1.76 2.37) = 4.937% kept
QD2 LEU 71 - QD1 ILE 48 14.286% * 3.5366% (0.19 1.13 0.47) = 3.537% kept
QG2 THR 11 - QD1 ILE 48 14.286% * 3.2752% (0.23 0.85 0.02) = 3.275% kept
Peak 2063 (1.82, 0.64, 52.22 ppm):
6 chemical-shift based assignments, quality = 0.57, support = 3.47, residual support = 6.88:
T HB3 MET 46 - QD1 ILE 48 16.667% * 71.4242% (0.68 10.00 3.82 8.28) = 71.424% kept
T QB GLU- 3 - QD1 ILE 48 16.667% * 12.6203% (0.12 10.00 2.42 1.33) = 12.620% kept
HG2 LYS+ 32 - QD1 ILE 48 16.667% * 7.7462% (0.33 1.00 4.42 8.70) = 7.746% kept
HG LEU 35 - QD1 ILE 48 16.667% * 3.1520% (0.62 1.00 0.98 0.78) = 3.152% kept
HB2 LEU 35 - QD1 ILE 48 16.667% * 2.8924% (0.62 1.00 0.90 0.78) = 2.892% kept
HB2 LEU 50 - QD1 ILE 48 16.667% * 2.1649% (0.26 1.00 1.60 3.58) = 2.165% kept
Peak 2064 (2.00, 0.64, 52.22 ppm):
12 chemical-shift based assignments, quality = 0.523, support = 1.81, residual support = 4.13:
HG3 MET 46 - QD1 ILE 48 8.333% * 44.6809% (0.47 2.99 8.28) = 44.681% kept
HB2 GLU- 19 - QD1 ILE 48 8.333% * 25.9264% (0.69 1.19 0.83) = 25.926% kept
HB3 LYS+ 34 - QD1 ILE 48 8.333% * 8.7272% (0.52 0.52 0.02) = 8.727% kept
QG MET 102 - QD1 ILE 48 8.333% * 6.4699% (0.66 0.31 0.02) = 6.470% kept
HB2 LYS+ 33 - QD1 ILE 48 8.333% * 6.0223% (0.14 1.40 1.98) = 6.022% kept
HB ILE 9 - QD1 ILE 48 8.333% * 4.5876% (0.62 0.23 0.02) = 4.588% kept
HG3 GLU- 60 - QD1 ILE 48 8.333% * 2.6554% (0.33 0.25 3.35) = 2.655% kept
HB3 MET 26 - QD1 ILE 48 8.333% * 0.4268% (0.67 0.02 0.02) = 0.427%
HG2 PRO 17 - QD1 ILE 48 8.333% * 0.2641% (0.42 0.02 0.02) = 0.264%
QB LYS+ 99 - QD1 ILE 48 8.333% * 0.0862% (0.14 0.02 0.02) = 0.086%
HB ILE 79 - QD1 ILE 48 8.333% * 0.0862% (0.14 0.02 0.02) = 0.086%
HB VAL 114 - QD1 ILE 48 8.333% * 0.0672% (0.11 0.02 0.02) = 0.067%
Peak 2065 (2.63, 0.64, 52.22 ppm):
8 chemical-shift based assignments, quality = 0.631, support = 3.11, residual support = 6.72:
HE3 LYS+ 32 - QD1 ILE 48 12.500% * 72.7402% (0.68 3.92 8.70) = 72.740% kept
HB3 ASP- 6 - QD1 ILE 48 12.500% * 9.6892% (0.19 1.86 4.09) = 9.689% kept
HB3 ASP- 70 - QD1 ILE 48 12.500% * 9.5732% (0.69 0.51 0.02) = 9.573% kept
QB MET 102 - QD1 ILE 48 12.500% * 7.4824% (0.69 0.40 0.02) = 7.482% kept
QB ASP- 105 - QD1 ILE 48 12.500% * 0.1678% (0.31 0.02 0.02) = 0.168%
QB ASN 29 - QD1 ILE 48 12.500% * 0.1276% (0.23 0.02 0.02) = 0.128%
QE LYS+ 99 - QD1 ILE 48 12.500% * 0.1155% (0.21 0.02 0.02) = 0.115%
QB ASP- 112 - QD1 ILE 48 12.500% * 0.1040% (0.19 0.02 0.02) = 0.104%
Peak 2066 (2.99, 0.64, 52.22 ppm):
6 chemical-shift based assignments, quality = 0.637, support = 6.16, residual support = 32.1:
T HD3 ARG+ 47 - QD1 ILE 48 16.667% * 88.3441% (0.65 10.00 6.65 35.26) = 88.344% kept
HE2 LYS+ 32 - QD1 ILE 48 16.667% * 10.6387% (0.60 1.00 2.63 8.70) = 10.639% kept
HE2 LYS+ 58 - QD1 ILE 48 16.667% * 0.8143% (0.09 1.00 1.29 1.60) = 0.814%
HB2 ASP- 52 - QD1 ILE 48 16.667% * 0.0934% (0.69 1.00 0.02 0.02) = 0.093%
HB2 TYR 100 - QD1 ILE 48 16.667% * 0.0604% (0.44 1.00 0.02 0.02) = 0.060%
HB3 PHE 91 - QD1 ILE 48 16.667% * 0.0491% (0.36 1.00 0.02 0.02) = 0.049%
Peak 2067 (3.61, 0.64, 52.22 ppm):
3 chemical-shift based assignments, quality = 0.574, support = 1.68, residual support = 4.71:
HA LYS+ 32 - QD1 ILE 48 33.333% * 54.1149% (0.69 1.00 2.80 8.70) = 54.115% kept
T HA ALA 24 - QD1 ILE 48 33.333% * 45.6044% (0.44 10.00 0.36 0.02) = 45.604% kept
HD3 PRO 17 - QD1 ILE 48 33.333% * 0.2807% (0.50 1.00 0.02 0.02) = 0.281%
Peak 2068 (4.95, 0.64, 52.22 ppm):
3 chemical-shift based assignments, quality = 0.673, support = 6.13, residual support = 168.2:
T HA ILE 48 - QD1 ILE 48 33.333% * 90.7932% (0.68 10.00 6.63 185.03) = 90.793% kept
HA GLU- 19 - QD1 ILE 48 33.333% * 5.0041% (0.68 1.00 1.10 0.83) = 5.004% kept
HA ASP- 6 - QD1 ILE 48 33.333% * 4.2027% (0.50 1.00 1.26 4.09) = 4.203% kept
Peak 2069 (1.30, 1.19, 26.66 ppm):
24 chemical-shift based assignments, quality = 0.691, support = 4.55, residual support = 156.5:
O T HG12 ILE 48 - HG13 ILE 48 4.167% * 83.3047% (0.75 10.0 10.00 5.00 185.03) = 83.305% kept
QG2 THR 10 - HG13 ILE 48 4.167% * 6.7753% (0.30 1.0 1.00 4.07 11.32) = 6.775% kept
HB3 LYS+ 21 - HG13 ILE 48 4.167% * 5.5857% (0.65 1.0 1.00 1.53 22.04) = 5.586% kept
HB3 LYS+ 58 - HG13 ILE 48 4.167% * 1.6756% (0.28 1.0 1.00 1.07 1.60) = 1.676% kept
QG LYS+ 21 - HG13 ILE 48 4.167% * 1.5335% (0.57 1.0 1.00 0.48 22.04) = 1.533% kept
QG2 THR 10 - HG2 ARG+ 74 4.167% * 0.5210% (0.09 1.0 1.00 1.09 0.14) = 0.521%
T HG12 ILE 48 - HG2 ARG+ 74 4.167% * 0.2393% (0.21 1.0 10.00 0.02 0.02) = 0.239%
QG LYS+ 92 - HG13 ILE 48 4.167% * 0.0824% (0.74 1.0 1.00 0.02 0.02) = 0.082%
HB3 LEU 31 - HG13 ILE 48 4.167% * 0.0510% (0.46 1.0 1.00 0.02 0.87) = 0.051%
HG2 LYS+ 20 - HG13 ILE 48 4.167% * 0.0259% (0.23 1.0 1.00 0.02 2.37) = 0.026%
QG LYS+ 92 - HG2 ARG+ 74 4.167% * 0.0237% (0.21 1.0 1.00 0.02 0.02) = 0.024%
HG13 ILE 79 - HG13 ILE 48 4.167% * 0.0234% (0.21 1.0 1.00 0.02 0.02) = 0.023%
QG LYS+ 99 - HG13 ILE 48 4.167% * 0.0234% (0.21 1.0 1.00 0.02 0.02) = 0.023%
HG3 LYS+ 58 - HG13 ILE 48 4.167% * 0.0210% (0.19 1.0 1.00 0.02 1.60) = 0.021%
HB3 LYS+ 21 - HG2 ARG+ 74 4.167% * 0.0209% (0.19 1.0 1.00 0.02 0.02) = 0.021%
QB ALA 116 - HG13 ILE 48 4.167% * 0.0187% (0.17 1.0 1.00 0.02 0.02) = 0.019%
QG LYS+ 21 - HG2 ARG+ 74 4.167% * 0.0185% (0.17 1.0 1.00 0.02 0.02) = 0.018%
HB3 LEU 31 - HG2 ARG+ 74 4.167% * 0.0146% (0.13 1.0 1.00 0.02 0.02) = 0.015%
HB3 LYS+ 58 - HG2 ARG+ 74 4.167% * 0.0090% (0.08 1.0 1.00 0.02 1.22) = 0.009%
HG2 LYS+ 20 - HG2 ARG+ 74 4.167% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.007%
QG LYS+ 99 - HG2 ARG+ 74 4.167% * 0.0067% (0.06 1.0 1.00 0.02 0.02) = 0.007%
HG13 ILE 79 - HG2 ARG+ 74 4.167% * 0.0067% (0.06 1.0 1.00 0.02 0.02) = 0.007%
HG3 LYS+ 58 - HG2 ARG+ 74 4.167% * 0.0060% (0.05 1.0 1.00 0.02 1.22) = 0.006%
QB ALA 116 - HG2 ARG+ 74 4.167% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.005%
Peak 2070 (2.16, 1.19, 26.66 ppm):
18 chemical-shift based assignments, quality = 0.709, support = 4.98, residual support = 184.4:
O T HB ILE 48 - HG13 ILE 48 5.556% * 99.6518% (0.71 10.0 10.00 5.00 185.03) = 99.652% kept
HB2 GLU- 36 - HG13 ILE 48 5.556% * 0.0805% (0.57 1.0 1.00 0.02 0.02) = 0.081%
QG GLU- 98 - HG13 ILE 48 5.556% * 0.0395% (0.28 1.0 1.00 0.02 0.02) = 0.040%
QG GLU- 101 - HG13 ILE 48 5.556% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.033%
HB ILE 48 - HG2 ARG+ 74 5.556% * 0.0286% (0.20 1.0 1.00 0.02 0.02) = 0.029%
HB2 LEU 68 - HG13 ILE 48 5.556% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.023%
HG3 GLU- 19 - HG13 ILE 48 5.556% * 0.0235% (0.17 1.0 1.00 0.02 0.83) = 0.023%
HB2 GLU- 36 - HG2 ARG+ 74 5.556% * 0.0231% (0.17 1.0 1.00 0.02 0.02) = 0.023%
HG LEU 68 - HG13 ILE 48 5.556% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016%
QG GLU- 89 - HG13 ILE 48 5.556% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016%
HB2 MET 26 - HG13 ILE 48 5.556% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016%
QG GLU- 98 - HG2 ARG+ 74 5.556% * 0.0114% (0.08 1.0 1.00 0.02 0.02) = 0.011%
QG GLU- 101 - HG2 ARG+ 74 5.556% * 0.0093% (0.07 1.0 1.00 0.02 0.02) = 0.009%
HG3 GLU- 19 - HG2 ARG+ 74 5.556% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.007%
HB2 LEU 68 - HG2 ARG+ 74 5.556% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.007%
HB2 MET 26 - HG2 ARG+ 74 5.556% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.005%
HG LEU 68 - HG2 ARG+ 74 5.556% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.005%
QG GLU- 89 - HG2 ARG+ 74 5.556% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.005%
Peak 2071 (4.94, 1.19, 26.66 ppm):
6 chemical-shift based assignments, quality = 0.516, support = 5.34, residual support = 181.7:
O T HA ILE 48 - HG13 ILE 48 16.667% * 98.1954% (0.52 10.0 10.00 5.43 185.03) = 98.195% kept
HA GLU- 19 - HG13 ILE 48 16.667% * 1.4314% (0.63 1.0 1.00 0.24 0.83) = 1.431% kept
T HA ILE 48 - HG2 ARG+ 74 16.667% * 0.2821% (0.15 1.0 10.00 0.02 0.02) = 0.282%
HA ASP- 6 - HG13 ILE 48 16.667% * 0.0441% (0.23 1.0 1.00 0.02 4.09) = 0.044%
HA GLU- 19 - HG2 ARG+ 74 16.667% * 0.0343% (0.18 1.0 1.00 0.02 0.02) = 0.034%
HA ASP- 6 - HG2 ARG+ 74 16.667% * 0.0127% (0.07 1.0 1.00 0.02 0.13) = 0.013%
Peak 2072 (1.19, 1.30, 26.66 ppm):
7 chemical-shift based assignments, quality = 0.726, support = 4.79, residual support = 167.2:
O T HG13 ILE 48 - HG12 ILE 48 14.286% * 89.7488% (0.75 10.0 10.00 5.00 185.03) = 89.749% kept
QG2 THR 10 - HG12 ILE 48 14.286% * 9.8557% (0.54 1.0 1.00 3.07 11.32) = 9.856% kept
T HG2 ARG+ 74 - HG12 ILE 48 14.286% * 0.1780% (0.15 1.0 10.00 0.02 0.02) = 0.178%
QG2 THR 42 - HG12 ILE 48 14.286% * 0.0830% (0.69 1.0 1.00 0.02 0.02) = 0.083%
QG LYS+ 118 - HG12 ILE 48 14.286% * 0.0807% (0.67 1.0 1.00 0.02 0.02) = 0.081%
HB3 LEU 57 - HG12 ILE 48 14.286% * 0.0338% (0.28 1.0 1.00 0.02 1.70) = 0.034%
QG2 THR 111 - HG12 ILE 48 14.286% * 0.0200% (0.17 1.0 1.00 0.02 0.02) = 0.020%
Peak 2073 (2.16, 1.30, 26.66 ppm):
9 chemical-shift based assignments, quality = 0.71, support = 4.99, residual support = 184.6:
O T HB ILE 48 - HG12 ILE 48 11.111% * 99.7515% (0.71 10.0 10.00 5.00 185.03) = 99.752% kept
HB2 GLU- 36 - HG12 ILE 48 11.111% * 0.0806% (0.57 1.0 1.00 0.02 0.02) = 0.081%
QG GLU- 98 - HG12 ILE 48 11.111% * 0.0396% (0.28 1.0 1.00 0.02 0.02) = 0.040%
QG GLU- 101 - HG12 ILE 48 11.111% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.033%
HB2 LEU 68 - HG12 ILE 48 11.111% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.023%
HG3 GLU- 19 - HG12 ILE 48 11.111% * 0.0235% (0.17 1.0 1.00 0.02 0.83) = 0.023%
HB2 MET 26 - HG12 ILE 48 11.111% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016%
HG LEU 68 - HG12 ILE 48 11.111% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016%
QG GLU- 89 - HG12 ILE 48 11.111% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016%
Peak 2074 (4.94, 1.30, 26.66 ppm):
3 chemical-shift based assignments, quality = 0.65, support = 5.3, residual support = 180.3:
O T HA ILE 48 - HG12 ILE 48 33.333% * 97.4029% (0.65 10.0 10.00 5.43 185.03) = 97.403% kept
HA GLU- 19 - HG12 ILE 48 33.333% * 1.2990% (0.73 1.0 1.00 0.24 0.83) = 1.299% kept
HA ASP- 6 - HG12 ILE 48 33.333% * 1.2980% (0.37 1.0 1.00 0.47 4.09) = 1.298% kept
Peak 2075 (1.55, 0.74, 59.99 ppm):
9 chemical-shift based assignments, quality = 0.744, support = 0.944, residual support = 7.91:
HG LEU 61 - QG2 ILE 48 11.111% * 31.5811% (0.97 0.90 13.12) = 31.581% kept
HB3 LYS+ 58 - QG2 ILE 48 11.111% * 22.7090% (0.62 1.00 1.60) = 22.709% kept
HD3 LYS+ 20 - QG2 ILE 48 11.111% * 22.2946% (0.97 0.63 2.37) = 22.295% kept
QD LYS+ 21 - QG2 ILE 48 11.111% * 12.9576% (0.18 2.03 22.04) = 12.958% kept
HG2 LYS+ 66 - QG2 ILE 48 11.111% * 8.7373% (0.69 0.35 0.19) = 8.737% kept
HB3 LYS+ 69 - QG2 ILE 48 11.111% * 0.7281% (1.00 0.02 0.02) = 0.728%
QD LYS+ 69 - QG2 ILE 48 11.111% * 0.5299% (0.73 0.02 0.02) = 0.530%
QD LYS+ 118 - QG2 ILE 48 11.111% * 0.3000% (0.41 0.02 0.02) = 0.300%
HG3 LYS+ 34 - QG2 ILE 48 11.111% * 0.1625% (0.22 0.02 0.02) = 0.162%
Peak 2076 (1.78, 0.74, 59.99 ppm):
7 chemical-shift based assignments, quality = 0.968, support = 1.72, residual support = 11.6:
T HB2 LEU 61 - QG2 ILE 48 14.286% * 87.1119% (0.98 10.00 1.85 13.12) = 87.112% kept
HD2 LYS+ 20 - QG2 ILE 48 14.286% * 4.5077% (0.99 1.00 0.94 2.37) = 4.508% kept
HB3 LYS+ 66 - QG2 ILE 48 14.286% * 4.2166% (0.98 1.00 0.89 0.19) = 4.217% kept
QB GLU- 3 - QG2 ILE 48 14.286% * 3.5038% (0.80 1.00 0.91 1.33) = 3.504% kept
QB ARG+ 78 - QG2 ILE 48 14.286% * 0.5974% (0.28 1.00 0.45 0.02) = 0.597%
QD1 LEU 71 - QG2 ILE 48 14.286% * 0.0328% (0.34 1.00 0.02 0.47) = 0.033%
QB LYS+ 109 - QG2 ILE 48 14.286% * 0.0297% (0.31 1.00 0.02 0.02) = 0.030%
Peak 2077 (1.78, 2.16, 38.31 ppm):
6 chemical-shift based assignments, quality = 0.596, support = 0.916, residual support = 2.77:
T QB GLU- 3 - HB ILE 48 16.667% * 78.9380% (0.61 10.00 0.87 1.33) = 78.938% kept
HB2 LEU 61 - HB ILE 48 16.667% * 12.2200% (0.52 1.00 1.55 13.12) = 12.220% kept
HD2 LYS+ 20 - HB ILE 48 16.667% * 4.4385% (0.61 1.00 0.49 2.37) = 4.439% kept
HB3 LYS+ 66 - HB ILE 48 16.667% * 4.3414% (0.62 1.00 0.47 0.19) = 4.341% kept
QD1 LEU 71 - HB ILE 48 16.667% * 0.0330% (0.11 1.00 0.02 0.47) = 0.033%
QB LYS+ 109 - HB ILE 48 16.667% * 0.0291% (0.10 1.00 0.02 0.02) = 0.029%
Peak 2078 (4.94, 2.16, 38.31 ppm):
3 chemical-shift based assignments, quality = 0.558, support = 4.3, residual support = 142.6:
O T HA ILE 48 - HB ILE 48 33.333% * 76.9490% (0.54 10.0 10.00 5.43 185.03) = 76.949% kept
T HA GLU- 19 - HB ILE 48 33.333% * 23.0078% (0.61 1.0 10.00 0.54 0.83) = 23.008% kept
HA ASP- 6 - HB ILE 48 33.333% * 0.0432% (0.31 1.0 1.00 0.02 4.09) = 0.043%
Peak 2079 (5.23, 0.74, 59.99 ppm):
3 chemical-shift based assignments, quality = 0.875, support = 3.5, residual support = 13.1:
HA ALA 81 - QG2 ILE 48 33.333% * 61.3246% (0.95 4.58 17.75) = 61.325% kept
HA LEU 50 - QG2 ILE 48 33.333% * 19.8556% (0.84 1.68 3.58) = 19.856% kept
HA TYR 22 - QG2 ILE 48 33.333% * 18.8197% (0.69 1.93 7.91) = 18.820% kept
Peak 2080 (5.24, 0.64, 52.22 ppm):
3 chemical-shift based assignments, quality = 0.649, support = 4.86, residual support = 12.9:
T HA ALA 81 - QD1 ILE 48 33.333% * 51.8325% (0.69 10.00 5.73 17.75) = 51.832% kept
T HA TYR 22 - QD1 ILE 48 33.333% * 46.5883% (0.62 10.00 4.03 7.91) = 46.588% kept
HA LEU 50 - QD1 ILE 48 33.333% * 1.5792% (0.42 1.00 1.00 3.58) = 1.579% kept
Peak 2081 (8.62, 0.64, 52.22 ppm):
6 chemical-shift based assignments, quality = 0.626, support = 4.63, residual support = 9.69:
HN VAL 82 - QD1 ILE 48 16.667% * 57.1444% (0.69 6.54 11.80) = 57.144% kept
HN LEU 61 - QD1 ILE 48 16.667% * 20.5117% (0.62 2.61 13.12) = 20.512% kept
HN MET 1 - QD1 ILE 48 16.667% * 10.9925% (0.63 1.36 0.82) = 10.992% kept
HN LEU 57 - QD1 ILE 48 16.667% * 8.5418% (0.42 1.61 1.70) = 8.542% kept
HN GLU- 19 - QD1 ILE 48 16.667% * 2.7750% (0.09 2.34 0.83) = 2.775% kept
HN THR 85 - QD1 ILE 48 16.667% * 0.0346% (0.14 0.02 0.02) = 0.035%
Peak 2082 (8.71, 0.64, 52.22 ppm):
3 chemical-shift based assignments, quality = 0.311, support = 2.49, residual support = 11.1:
HN ALA 81 - QD1 ILE 48 33.333% * 57.1480% (0.42 1.85 17.75) = 57.148% kept
HN LYS+ 20 - QD1 ILE 48 33.333% * 42.5053% (0.17 3.35 2.37) = 42.505% kept
HN SER 67 - QD1 ILE 48 33.333% * 0.3467% (0.23 0.02 0.02) = 0.347%
Peak 2083 (9.10, 0.64, 52.22 ppm):
1 chemical-shift based assignment, quality = 0.525, support = 8.42, residual support = 185.0:
HN ILE 48 - QD1 ILE 48 100.000% *100.0000% (0.52 8.42 185.03) = 100.000% kept
Peak 2084 (9.38, 0.64, 52.22 ppm):
2 chemical-shift based assignments, quality = 0.55, support = 5.74, residual support = 53.2:
HN GLN 49 - QD1 ILE 48 50.000% * 99.9033% (0.55 5.75 53.26) = 99.903% kept
HN ASN 29 - QD1 ILE 48 50.000% * 0.0967% (0.15 0.02 0.02) = 0.097%
Peak 2085 (9.10, 1.19, 26.66 ppm):
2 chemical-shift based assignments, quality = 0.711, support = 7.08, residual support = 184.9:
HN ILE 48 - HG13 ILE 48 50.000% * 99.9190% (0.71 7.09 185.03) = 99.919% kept
HN ILE 48 - HG2 ARG+ 74 50.000% * 0.0810% (0.20 0.02 0.02) = 0.081%
Peak 2086 (9.10, 1.30, 26.66 ppm):
1 chemical-shift based assignment, quality = 0.575, support = 7.09, residual support = 185.0:
HN ILE 48 - HG12 ILE 48 100.000% *100.0000% (0.57 7.09 185.03) = 100.000% kept
Peak 2087 (8.61, 0.74, 59.99 ppm):
5 chemical-shift based assignments, quality = 0.925, support = 4.37, residual support = 9.79:
HN VAL 82 - QG2 ILE 48 20.000% * 41.8114% (0.90 5.94 11.80) = 41.811% kept
HN LEU 61 - QG2 ILE 48 20.000% * 34.8344% (1.00 4.45 13.12) = 34.834% kept
HN MET 1 - QG2 ILE 48 20.000% * 10.8628% (1.00 1.38 0.82) = 10.863% kept
HN LEU 57 - QG2 ILE 48 20.000% * 10.6223% (0.84 1.62 1.70) = 10.622% kept
HN GLU- 19 - QG2 ILE 48 20.000% * 1.8690% (0.28 0.86 0.83) = 1.869% kept
Peak 2088 (9.09, 0.74, 59.99 ppm):
2 chemical-shift based assignments, quality = 0.477, support = 7.25, residual support = 164.0:
HN ILE 48 - QG2 ILE 48 50.000% * 85.9635% (0.53 7.81 185.03) = 85.963% kept
HN ARG+ 47 - QG2 ILE 48 50.000% * 14.0365% (0.18 3.83 35.26) = 14.037% kept
Peak 2089 (9.23, 0.74, 59.99 ppm):
3 chemical-shift based assignments, quality = 0.778, support = 2.12, residual support = 1.83:
HN HIS 80 - QG2 ILE 48 33.333% * 37.5747% (0.92 1.97 0.60) = 37.575% kept
HN ASP- 6 - QG2 ILE 48 33.333% * 34.9919% (0.73 2.33 4.09) = 34.992% kept
HN GLY 76 - QG2 ILE 48 33.333% * 27.4334% (0.65 2.05 0.62) = 27.433% kept
Peak 2090 (9.39, 0.74, 59.99 ppm):
1 chemical-shift based assignment, quality = 0.991, support = 6.41, residual support = 53.3:
HN GLN 49 - QG2 ILE 48 100.000% *100.0000% (0.99 6.41 53.26) = 100.000% kept
Peak 2091 (8.61, 2.16, 38.31 ppm):
5 chemical-shift based assignments, quality = 0.581, support = 2.91, residual support = 9.49:
HN VAL 82 - HB ILE 48 20.000% * 38.1967% (0.56 3.84 11.80) = 38.197% kept
HN LEU 61 - HB ILE 48 20.000% * 35.6236% (0.63 3.22 13.12) = 35.624% kept
HN MET 1 - HB ILE 48 20.000% * 13.5834% (0.63 1.23 0.82) = 13.583% kept
HN LEU 57 - HB ILE 48 20.000% * 10.2718% (0.52 1.11 1.70) = 10.272% kept
HN GLU- 19 - HB ILE 48 20.000% * 2.3245% (0.17 0.75 0.83) = 2.324% kept
Peak 2092 (9.11, 2.16, 38.31 ppm):
2 chemical-shift based assignments, quality = 0.626, support = 7.09, residual support = 185.0:
O HN ILE 48 - HB ILE 48 50.000% * 99.9777% (0.63 10.0 7.09 185.03) = 99.978% kept
HN ILE 9 - HB ILE 48 50.000% * 0.0223% (0.14 1.0 0.02 0.02) = 0.022%
Peak 2093 (9.37, 4.95, 58.05 ppm):
2 chemical-shift based assignments, quality = 0.546, support = 5.9, residual support = 53.2:
O HN GLN 49 - HA ILE 48 50.000% * 99.9274% (0.55 10.0 5.90 53.26) = 99.927% kept
HN ASN 29 - HA ILE 48 50.000% * 0.0726% (0.40 1.0 0.02 0.02) = 0.073%
Peak 2094 (1.60, 2.04, 34.75 ppm):
11 chemical-shift based assignments, quality = 0.986, support = 6.59, residual support = 155.3:
O T HB3 GLN 49 - HG3 GLN 49 9.091% * 99.4671% (0.99 10.0 10.00 6.62 156.11) = 99.467% kept
QD LYS+ 66 - HG3 GLN 49 9.091% * 0.1001% (1.00 1.0 1.00 0.02 0.02) = 0.100%
HB3 LEU 37 - HG3 GLN 49 9.091% * 0.0926% (0.92 1.0 1.00 0.02 0.02) = 0.093%
HB2 LEU 57 - HG3 GLN 49 9.091% * 0.0689% (0.69 1.0 1.00 0.02 39.82) = 0.069%
QB ARG+ 115 - HG3 GLN 49 9.091% * 0.0609% (0.61 1.0 1.00 0.02 0.02) = 0.061%
HG2 ARG+ 47 - HG3 GLN 49 9.091% * 0.0528% (0.53 1.0 1.00 0.02 3.25) = 0.053%
QD LYS+ 58 - HG3 GLN 49 9.091% * 0.0488% (0.49 1.0 1.00 0.02 1.10) = 0.049%
HB3 LYS+ 58 - HG3 GLN 49 9.091% * 0.0355% (0.35 1.0 1.00 0.02 1.10) = 0.035%
HG3 LYS+ 34 - HG3 GLN 49 9.091% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.031%
HB VAL 73 - HG3 GLN 49 9.091% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.022%
HD3 LYS+ 33 - HG3 GLN 49 9.091% * 0.0199% (0.20 1.0 1.00 0.02 0.02) = 0.020%
Peak 2095 (1.60, 2.22, 34.75 ppm):
13 chemical-shift based assignments, quality = 0.824, support = 6.12, residual support = 144.3:
O HB3 GLN 49 - HG2 GLN 49 7.692% * 91.2785% (0.87 10.0 6.56 156.11) = 91.279% kept
HB2 LEU 57 - HG2 GLN 49 7.692% * 4.3389% (0.45 1.0 1.84 39.82) = 4.339% kept
HB3 LYS+ 58 - HG2 GLN 49 7.692% * 2.5822% (0.32 1.0 1.51 1.10) = 2.582% kept
HG2 ARG+ 47 - HG2 GLN 49 7.692% * 1.3859% (0.31 1.0 0.85 3.25) = 1.386% kept
HB3 LEU 37 - HG2 GLN 49 7.692% * 0.1052% (1.00 1.0 0.02 0.02) = 0.105%
QD LYS+ 66 - HG2 GLN 49 7.692% * 0.0944% (0.90 1.0 0.02 0.02) = 0.094%
HB VAL 73 - HG2 GLN 49 7.692% * 0.0433% (0.41 1.0 0.02 0.02) = 0.043%
QB ARG+ 115 - HG2 GLN 49 7.692% * 0.0395% (0.38 1.0 0.02 0.02) = 0.039%
HD3 LYS+ 33 - HG2 GLN 49 7.692% * 0.0395% (0.38 1.0 0.02 0.02) = 0.039%
QD LYS+ 58 - HG2 GLN 49 7.692% * 0.0293% (0.28 1.0 0.02 1.10) = 0.029%
HD3 LYS+ 34 - HG2 GLN 49 7.692% * 0.0262% (0.25 1.0 0.02 0.02) = 0.026%
HG2 LYS+ 34 - HG2 GLN 49 7.692% * 0.0208% (0.20 1.0 0.02 0.02) = 0.021%
HG3 LYS+ 34 - HG2 GLN 49 7.692% * 0.0162% (0.15 1.0 0.02 0.02) = 0.016%
Peak 2096 (2.04, 2.22, 34.75 ppm):
13 chemical-shift based assignments, quality = 0.98, support = 6.84, residual support = 154.3:
O HG3 GLN 49 - HG2 GLN 49 7.692% * 98.8425% (0.99 10.0 6.92 156.11) = 98.843% kept
QB MET 18 - HG2 GLN 49 7.692% * 0.6056% (0.84 1.0 0.15 0.02) = 0.606%
QG MET 96 - HG2 GLN 49 7.692% * 0.0978% (0.98 1.0 0.02 0.02) = 0.098%
HB VAL 97 - HG2 GLN 49 7.692% * 0.0943% (0.95 1.0 0.02 0.02) = 0.094%
HB VAL 114 - HG2 GLN 49 7.692% * 0.0762% (0.76 1.0 0.02 0.02) = 0.076%
HB ILE 79 - HG2 GLN 49 7.692% * 0.0685% (0.69 1.0 0.02 1.82) = 0.069%
QB LYS+ 99 - HG2 GLN 49 7.692% * 0.0685% (0.69 1.0 0.02 0.02) = 0.069%
HG3 GLU- 60 - HG2 GLN 49 7.692% * 0.0340% (0.34 1.0 0.02 1.12) = 0.034%
HB2 GLN 56 - HG2 GLN 49 7.692% * 0.0277% (0.28 1.0 0.02 0.24) = 0.028%
HB2 LEU 31 - HG2 GLN 49 7.692% * 0.0249% (0.25 1.0 0.02 0.02) = 0.025%
HB VAL 38 - HG2 GLN 49 7.692% * 0.0249% (0.25 1.0 0.02 0.02) = 0.025%
HG3 MET 46 - HG2 GLN 49 7.692% * 0.0197% (0.20 1.0 0.02 0.63) = 0.020%
HB3 LYS+ 34 - HG2 GLN 49 7.692% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015%
Peak 2097 (4.80, 1.61, 33.45 ppm):
4 chemical-shift based assignments, quality = 0.256, support = 6.32, residual support = 153.5:
O T HA GLN 49 - HB3 GLN 49 25.000% * 98.3008% (0.26 10.0 10.00 6.42 156.11) = 98.301% kept
HA GLN 49 - HB2 ARG+ 47 25.000% * 1.5394% (0.11 1.0 1.00 0.71 3.25) = 1.539% kept
T HA ASN 12 - HB3 GLN 49 25.000% * 0.1530% (0.04 1.0 10.00 0.02 3.09) = 0.153%
HA ASN 12 - HB2 ARG+ 47 25.000% * 0.0067% (0.02 1.0 1.00 0.02 0.02) = 0.007%
Peak 2098 (4.81, 2.04, 34.75 ppm):
2 chemical-shift based assignments, quality = 0.897, support = 6.01, residual support = 140.3:
O T HA GLN 49 - HG3 GLN 49 50.000% * 89.6804% (0.97 10.0 10.00 6.62 156.11) = 89.680% kept
T HA ASN 12 - HG3 GLN 49 50.000% * 10.3196% (0.31 1.0 10.00 0.72 3.09) = 10.320% kept
Peak 2099 (4.80, 2.22, 34.75 ppm):
2 chemical-shift based assignments, quality = 0.99, support = 6.57, residual support = 155.9:
O T HA GLN 49 - HG2 GLN 49 50.000% * 99.8446% (0.99 10.0 10.00 6.58 156.11) = 99.845% kept
T HA ASN 12 - HG2 GLN 49 50.000% * 0.1554% (0.15 1.0 10.00 0.02 3.09) = 0.155%
Peak 2100 (3.30, 2.26, 33.45 ppm):
3 chemical-shift based assignments, quality = 0.41, support = 4.93, residual support = 64.5:
T HB2 HIS 80 - HB2 GLN 49 33.333% * 98.1379% (0.41 10.00 5.01 65.68) = 98.138% kept
QB TYR 77 - HB2 GLN 49 33.333% * 1.8086% (0.19 1.00 0.79 0.25) = 1.809% kept
HD2 ARG+ 74 - HB2 GLN 49 33.333% * 0.0535% (0.23 1.00 0.02 0.02) = 0.054%
Peak 2101 (4.80, 2.26, 33.45 ppm):
2 chemical-shift based assignments, quality = 0.426, support = 5.16, residual support = 156.1:
O HA GLN 49 - HB2 GLN 49 50.000% * 99.9844% (0.43 10.0 5.16 156.11) = 99.984% kept
HA ASN 12 - HB2 GLN 49 50.000% * 0.0156% (0.07 1.0 0.02 3.09) = 0.016%
Peak 2102 (3.30, 1.61, 33.45 ppm):
6 chemical-shift based assignments, quality = 0.249, support = 3.69, residual support = 64.4:
T HB2 HIS 80 - HB3 GLN 49 16.667% * 98.1030% (0.25 10.00 3.75 65.68) = 98.103% kept
QB TYR 77 - HB3 GLN 49 16.667% * 1.5963% (0.12 1.00 0.70 0.25) = 1.596% kept
HB2 HIS 80 - HB2 ARG+ 47 16.667% * 0.2035% (0.11 1.00 0.09 0.02) = 0.204%
HD2 ARG+ 74 - HB3 GLN 49 16.667% * 0.0535% (0.14 1.00 0.02 0.02) = 0.053%
HD2 ARG+ 74 - HB2 ARG+ 47 16.667% * 0.0236% (0.06 1.00 0.02 0.02) = 0.024%
QB TYR 77 - HB2 ARG+ 47 16.667% * 0.0201% (0.05 1.00 0.02 1.15) = 0.020%
Peak 2103 (6.99, 2.26, 33.45 ppm):
2 chemical-shift based assignments, quality = 0.365, support = 3.85, residual support = 54.3:
T HD2 HIS 80 - HB2 GLN 49 50.000% * 81.6578% (0.43 10.00 4.23 65.68) = 81.658% kept
T QE PHE 51 - HB2 GLN 49 50.000% * 18.3422% (0.10 10.00 2.18 3.89) = 18.342% kept
Peak 2104 (8.35, 2.26, 33.45 ppm):
10 chemical-shift based assignments, quality = 0.337, support = 1.35, residual support = 4.17:
HN THR 11 - HB2 GLN 49 10.000% * 30.0001% (0.43 1.32 2.95) = 30.000% kept
HN ASN 88 - HB2 GLN 49 10.000% * 28.7225% (0.40 1.36 9.83) = 28.723% kept
HN ASP- 104 - HB2 GLN 49 10.000% * 25.2071% (0.24 1.95 1.79) = 25.207% kept
HN ASP- 112 - HB2 GLN 49 10.000% * 4.2761% (0.26 0.31 0.02) = 4.276% kept
HN GLN 56 - HB2 GLN 49 10.000% * 4.1493% (0.08 1.04 0.24) = 4.149% kept
HN VAL 4 - HB2 GLN 49 10.000% * 2.5271% (0.11 0.44 0.02) = 2.527% kept
HN GLU- 3 - HB2 GLN 49 10.000% * 2.5034% (0.36 0.13 0.13) = 2.503% kept
HN ASP- 105 - HB2 GLN 49 10.000% * 2.0591% (0.40 0.10 0.02) = 2.059% kept
HN ASP- 83 - HB2 GLN 49 10.000% * 0.2776% (0.26 0.02 0.02) = 0.278%
HN GLU- 101 - HB2 GLN 49 10.000% * 0.2776% (0.26 0.02 0.02) = 0.278%
Peak 2105 (9.38, 2.26, 33.45 ppm):
2 chemical-shift based assignments, quality = 0.344, support = 6.3, residual support = 156.1:
O HN GLN 49 - HB2 GLN 49 50.000% * 99.9722% (0.34 10.0 6.30 156.11) = 99.972% kept
HN ASN 29 - HB2 GLN 49 50.000% * 0.0278% (0.10 1.0 0.02 0.02) = 0.028%
Peak 2106 (6.99, 1.61, 33.45 ppm):
4 chemical-shift based assignments, quality = 0.162, support = 2.74, residual support = 27.1:
T QE PHE 51 - HB3 GLN 49 25.000% * 58.8420% (0.11 10.00 1.69 3.89) = 58.842% kept
HD2 HIS 80 - HB3 GLN 49 25.000% * 37.7370% (0.25 1.00 4.62 65.68) = 37.737% kept
T HD2 HIS 80 - HB2 ARG+ 47 25.000% * 3.3903% (0.11 10.00 0.09 0.02) = 3.390% kept
QE PHE 51 - HB2 ARG+ 47 25.000% * 0.0307% (0.05 1.00 0.02 1.56) = 0.031%
Peak 2107 (9.38, 1.61, 33.45 ppm):
2 chemical-shift based assignments, quality = 0.244, support = 7.38, residual support = 148.3:
O HN GLN 49 - HB3 GLN 49 50.000% * 94.9020% (0.25 10.0 7.64 156.11) = 94.902% kept
HN GLN 49 - HB2 ARG+ 47 50.000% * 5.0980% (0.11 1.0 2.44 3.25) = 5.098% kept
Peak 2108 (8.38, 1.61, 33.45 ppm):
12 chemical-shift based assignments, quality = 0.232, support = 4.92, residual support = 37.7:
HN LEU 50 - HB3 GLN 49 8.333% * 74.4027% (0.26 6.19 50.18) = 74.403% kept
HN ASP- 104 - HB3 GLN 49 8.333% * 12.2741% (0.17 1.58 1.79) = 12.274% kept
HN VAL 4 - HB3 GLN 49 8.333% * 5.0455% (0.25 0.44 0.02) = 5.046% kept
HN THR 11 - HB3 GLN 49 8.333% * 3.2487% (0.05 1.54 2.95) = 3.249% kept
HN LEU 50 - HB2 ARG+ 47 8.333% * 2.8731% (0.11 0.54 0.16) = 2.873% kept
HN THR 11 - HB2 ARG+ 47 8.333% * 1.6876% (0.02 1.81 0.88) = 1.688% kept
HN GLU- 98 - HB3 GLN 49 8.333% * 0.1172% (0.13 0.02 0.02) = 0.117%
HN VAL 4 - HB2 ARG+ 47 8.333% * 0.1005% (0.11 0.02 0.02) = 0.100%
HN ARG+ 110 - HB3 GLN 49 8.333% * 0.0904% (0.10 0.02 0.02) = 0.090%
HN ASP- 104 - HB2 ARG+ 47 8.333% * 0.0687% (0.07 0.02 0.02) = 0.069%
HN GLU- 98 - HB2 ARG+ 47 8.333% * 0.0517% (0.06 0.02 0.02) = 0.052%
HN ARG+ 110 - HB2 ARG+ 47 8.333% * 0.0399% (0.04 0.02 0.02) = 0.040%
Peak 2109 (6.63, 2.22, 34.75 ppm):
1 chemical-shift based assignment, quality = 0.946, support = 3.73, residual support = 156.1:
O HE22 GLN 49 - HG2 GLN 49 100.000% *100.0000% (0.95 10.0 3.73 156.11) = 100.000% kept
Peak 2110 (8.36, 2.22, 34.75 ppm):
10 chemical-shift based assignments, quality = 0.616, support = 2.8, residual support = 20.7:
HN LEU 50 - HG2 GLN 49 10.000% * 37.5070% (0.45 5.54 50.18) = 37.507% kept
HN ASP- 104 - HG2 GLN 49 10.000% * 20.6065% (0.97 1.41 1.79) = 20.606% kept
HN THR 11 - HG2 GLN 49 10.000% * 15.1550% (0.80 1.25 2.95) = 15.155% kept
HN ASN 88 - HG2 GLN 49 10.000% * 10.3405% (0.49 1.41 9.83) = 10.341% kept
HN VAL 4 - HG2 GLN 49 10.000% * 6.2069% (0.69 0.60 0.02) = 6.207% kept
HN ASP- 105 - HG2 GLN 49 10.000% * 3.9888% (0.49 0.54 0.02) = 3.989% kept
HN ASP- 83 - HG2 GLN 49 10.000% * 2.8739% (0.20 0.96 0.02) = 2.874% kept
HN GLU- 3 - HG2 GLN 49 10.000% * 2.0136% (0.38 0.36 0.13) = 2.014% kept
HN ASP- 112 - HG2 GLN 49 10.000% * 1.2480% (0.20 0.42 0.02) = 1.248% kept
HN GLU- 101 - HG2 GLN 49 10.000% * 0.0598% (0.20 0.02 0.02) = 0.060%
Peak 2111 (9.38, 2.22, 34.75 ppm):
1 chemical-shift based assignment, quality = 0.965, support = 7.44, residual support = 156.1:
HN GLN 49 - HG2 GLN 49 100.000% *100.0000% (0.97 7.44 156.11) = 100.000% kept
Peak 2112 (6.64, 2.04, 34.75 ppm):
1 chemical-shift based assignment, quality = 0.998, support = 4.12, residual support = 156.1:
O HE22 GLN 49 - HG3 GLN 49 100.000% *100.0000% (1.00 10.0 4.12 156.11) = 100.000% kept
Peak 2113 (9.39, 2.04, 34.75 ppm):
1 chemical-shift based assignment, quality = 0.991, support = 7.48, residual support = 156.1:
HN GLN 49 - HG3 GLN 49 100.000% *100.0000% (0.99 7.48 156.11) = 100.000% kept
Peak 2114 (8.37, 2.04, 34.75 ppm):
8 chemical-shift based assignments, quality = 0.712, support = 3.84, residual support = 28.8:
HN LEU 50 - HG3 GLN 49 12.500% * 54.7094% (0.69 5.91 50.18) = 54.709% kept
HN ASP- 104 - HG3 GLN 49 12.500% * 20.7968% (0.99 1.56 1.79) = 20.797% kept
HN THR 11 - HG3 GLN 49 12.500% * 10.3188% (0.57 1.35 2.95) = 10.319% kept
HN ASN 88 - HG3 GLN 49 12.500% * 6.5096% (0.28 1.74 9.83) = 6.510% kept
HN VAL 4 - HG3 GLN 49 12.500% * 5.3516% (0.90 0.44 0.02) = 5.352% kept
HN ASP- 105 - HG3 GLN 49 12.500% * 1.9280% (0.28 0.51 0.02) = 1.928% kept
HN GLU- 3 - HG3 GLN 49 12.500% * 0.3492% (0.20 0.13 0.13) = 0.349%
HN GLU- 98 - HG3 GLN 49 12.500% * 0.0365% (0.14 0.02 0.02) = 0.036%
Peak 2115 (8.39, 5.22, 53.19 ppm):
5 chemical-shift based assignments, quality = 0.93, support = 5.55, residual support = 114.3:
O HN LEU 50 - HA LEU 50 20.000% * 91.4809% (0.96 10.0 5.93 124.86) = 91.481% kept
HN VAL 4 - HA LEU 50 20.000% * 4.3829% (0.80 1.0 1.15 0.37) = 4.383% kept
HN ASP- 104 - HA LEU 50 20.000% * 4.0174% (0.45 1.0 1.89 1.25) = 4.017% kept
HN GLU- 98 - HA LEU 50 20.000% * 0.0651% (0.68 1.0 0.02 0.02) = 0.065%
HN ARG+ 110 - HA LEU 50 20.000% * 0.0537% (0.56 1.0 0.02 0.02) = 0.054%
Peak 2116 (9.78, 5.22, 53.19 ppm):
1 chemical-shift based assignment, quality = 0.959, support = 6.59, residual support = 66.4:
O HN PHE 51 - HA LEU 50 100.000% *100.0000% (0.96 10.0 6.59 66.45) = 100.000% kept
Peak 2117 (6.91, 1.84, 46.40 ppm):
4 chemical-shift based assignments, quality = 0.625, support = 2.42, residual support = 5.31:
HD22 ASN 88 - HB2 LEU 50 25.000% * 45.0289% (0.76 2.54 5.37) = 45.029% kept
HN GLY 59 - HB2 LEU 50 25.000% * 37.3615% (0.64 2.52 3.66) = 37.361% kept
QD TYR 22 - HB2 LEU 50 25.000% * 13.6339% (0.27 2.16 7.30) = 13.634% kept
QD TYR 77 - HB2 LEU 50 25.000% * 3.9758% (0.17 0.98 13.38) = 3.976% kept
Peak 2118 (8.38, 1.84, 46.40 ppm):
6 chemical-shift based assignments, quality = 0.843, support = 5.64, residual support = 111.2:
O HN LEU 50 - HB2 LEU 50 16.667% * 88.9614% (0.87 10.0 6.16 124.86) = 88.961% kept
HN ASP- 104 - HB2 LEU 50 16.667% * 5.2348% (0.60 1.0 1.70 1.25) = 5.235% kept
HN VAL 4 - HB2 LEU 50 16.667% * 3.9878% (0.85 1.0 0.92 0.37) = 3.988% kept
HN THR 11 - HB2 LEU 50 16.667% * 1.7451% (0.17 1.0 1.96 0.12) = 1.745% kept
HN GLU- 98 - HB2 LEU 50 16.667% * 0.0402% (0.39 1.0 0.02 0.02) = 0.040%
HN ARG+ 110 - HB2 LEU 50 16.667% * 0.0306% (0.30 1.0 0.02 0.02) = 0.031%
Peak 2119 (6.92, 1.06, 46.40 ppm):
4 chemical-shift based assignments, quality = 0.655, support = 2.31, residual support = 5.96:
HD22 ASN 88 - HB3 LEU 50 25.000% * 51.2911% (0.88 2.60 5.37) = 51.291% kept
HN GLY 59 - HB3 LEU 50 25.000% * 23.8781% (0.39 2.70 3.66) = 23.878% kept
QD TYR 22 - HB3 LEU 50 25.000% * 16.3580% (0.50 1.46 7.30) = 16.358% kept
QD TYR 77 - HB3 LEU 50 25.000% * 8.4728% (0.36 1.04 13.38) = 8.473% kept
Peak 2120 (8.37, 1.06, 46.40 ppm):
8 chemical-shift based assignments, quality = 0.74, support = 5.71, residual support = 101.1:
O HN LEU 50 - HB3 LEU 50 12.500% * 80.8439% (0.76 10.0 6.62 124.86) = 80.844% kept
HN ASP- 104 - HB3 LEU 50 12.500% * 7.8911% (0.79 1.0 1.89 1.25) = 7.891% kept
HN VAL 4 - HB3 LEU 50 12.500% * 5.1791% (0.87 1.0 1.12 0.37) = 5.179% kept
HN THR 11 - HB3 LEU 50 12.500% * 4.3958% (0.33 1.0 2.51 0.12) = 4.396% kept
HN ASN 88 - HB3 LEU 50 12.500% * 1.6361% (0.14 1.0 2.28 5.37) = 1.636% kept
HN GLU- 98 - HB3 LEU 50 12.500% * 0.0232% (0.22 1.0 0.02 0.02) = 0.023%
HN ARG+ 110 - HB3 LEU 50 12.500% * 0.0163% (0.15 1.0 0.02 0.02) = 0.016%
HN ASP- 105 - HB3 LEU 50 12.500% * 0.0144% (0.14 1.0 0.02 0.02) = 0.014%
Peak 2121 (9.79, 1.06, 46.40 ppm):
1 chemical-shift based assignment, quality = 0.533, support = 6.57, residual support = 66.4:
HN PHE 51 - HB3 LEU 50 100.000% *100.0000% (0.53 6.57 66.45) = 100.000% kept
Peak 2122 (6.92, 1.26, 26.34 ppm):
4 chemical-shift based assignments, quality = 0.705, support = 3.12, residual support = 7.38:
HD22 ASN 88 - HG LEU 50 25.000% * 45.7782% (1.00 3.14 5.37) = 45.778% kept
QD TYR 77 - HG LEU 50 25.000% * 25.5959% (0.41 4.26 13.38) = 25.596% kept
HN GLY 59 - HG LEU 50 25.000% * 16.4311% (0.45 2.51 3.66) = 16.431% kept
QD TYR 22 - HG LEU 50 25.000% * 12.1948% (0.57 1.48 7.30) = 12.195% kept
Peak 2123 (7.61, 1.26, 26.34 ppm):
5 chemical-shift based assignments, quality = 0.816, support = 2.83, residual support = 9.98:
HN TYR 77 - HG LEU 50 20.000% * 65.7371% (0.84 3.75 13.38) = 65.737% kept
HD21 ASN 88 - HG LEU 50 20.000% * 21.7215% (0.87 1.19 5.37) = 21.721% kept
HN ASP- 75 - HG LEU 50 20.000% * 12.1162% (0.65 0.89 0.11) = 12.116% kept
HN PHE 16 - HG LEU 50 20.000% * 0.2208% (0.53 0.02 0.02) = 0.221%
HE21 GLN 56 - HG LEU 50 20.000% * 0.2043% (0.49 0.02 0.02) = 0.204%
Peak 2124 (8.37, 1.26, 26.34 ppm):
8 chemical-shift based assignments, quality = 0.832, support = 4.17, residual support = 73.7:
HN LEU 50 - HG LEU 50 12.500% * 58.6549% (0.87 5.98 124.86) = 58.655% kept
HN ASP- 104 - HG LEU 50 12.500% * 20.1302% (0.90 1.98 1.25) = 20.130% kept
HN VAL 4 - HG LEU 50 12.500% * 11.9902% (0.99 1.07 0.37) = 11.990% kept
HN THR 11 - HG LEU 50 12.500% * 4.7484% (0.38 1.12 0.12) = 4.748% kept
HN ASN 88 - HG LEU 50 12.500% * 3.8379% (0.15 2.20 5.37) = 3.838% kept
HN ASP- 105 - HG LEU 50 12.500% * 0.5424% (0.15 0.31 0.02) = 0.542%
HN GLU- 98 - HG LEU 50 12.500% * 0.0564% (0.25 0.02 0.02) = 0.056%
HN ARG+ 110 - HG LEU 50 12.500% * 0.0396% (0.18 0.02 0.02) = 0.040%
Peak 2125 (8.80, 1.26, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.964, support = 5.06, residual support = 5.85:
HN ARG+ 78 - HG LEU 50 50.000% * 95.3265% (1.00 5.27 6.13) = 95.326% kept
HN THR 62 - HG LEU 50 50.000% * 4.6735% (0.28 0.93 0.02) = 4.674% kept
Peak 2126 (9.24, 1.26, 26.34 ppm):
3 chemical-shift based assignments, quality = 0.872, support = 3.3, residual support = 3.8:
HN HIS 80 - HG LEU 50 33.333% * 46.5608% (0.98 3.27 6.22) = 46.561% kept
HN GLY 76 - HG LEU 50 33.333% * 43.4250% (0.76 3.91 2.02) = 43.425% kept
HN ASP- 6 - HG LEU 50 33.333% * 10.0142% (0.84 0.83 0.24) = 10.014% kept
Peak 2127 (9.78, 1.26, 26.34 ppm):
1 chemical-shift based assignment, quality = 0.991, support = 7.47, residual support = 66.4:
HN PHE 51 - HG LEU 50 100.000% *100.0000% (0.99 7.47 66.45) = 100.000% kept
Peak 2128 (9.78, 1.84, 46.40 ppm):
1 chemical-shift based assignment, quality = 0.87, support = 6.57, residual support = 66.4:
HN PHE 51 - HB2 LEU 50 100.000% *100.0000% (0.87 6.57 66.45) = 100.000% kept
Peak 2129 (9.24, 5.22, 53.19 ppm):
3 chemical-shift based assignments, quality = 0.915, support = 2.44, residual support = 4.66:
HN HIS 80 - HA LEU 50 33.333% * 68.3480% (0.97 3.13 6.22) = 68.348% kept
HN GLY 76 - HA LEU 50 33.333% * 18.7178% (0.76 1.10 2.02) = 18.718% kept
HN ASP- 6 - HA LEU 50 33.333% * 12.9342% (0.83 0.70 0.24) = 12.934% kept
Peak 2130 (8.37, 0.86, 25.69 ppm):
16 chemical-shift based assignments, quality = 0.822, support = 3.83, residual support = 74.9:
HN LEU 50 - QD1 LEU 50 6.250% * 59.8131% (0.87 5.62 124.86) = 59.813% kept
HN VAL 4 - QD1 LEU 50 6.250% * 15.3732% (0.99 1.26 0.37) = 15.373% kept
HN ASP- 104 - QD1 LEU 50 6.250% * 14.2781% (0.90 1.30 1.25) = 14.278% kept
HN THR 11 - QD1 LEU 50 6.250% * 3.8934% (0.38 0.84 0.12) = 3.893% kept
HN VAL 4 - QD1 LEU 68 6.250% * 2.7917% (0.22 1.06 0.17) = 2.792% kept
HN LEU 50 - QD1 LEU 68 6.250% * 1.1537% (0.19 0.50 0.80) = 1.154% kept
HN ASN 88 - QD1 LEU 68 6.250% * 1.0872% (0.03 2.64 0.72) = 1.087% kept
HN ASN 88 - QD1 LEU 50 6.250% * 0.9708% (0.15 0.51 5.37) = 0.971%
HN ASP- 105 - QD1 LEU 50 6.250% * 0.4358% (0.15 0.23 0.02) = 0.436%
HN GLU- 98 - QD1 LEU 50 6.250% * 0.0612% (0.25 0.02 0.02) = 0.061%
HN ASP- 104 - QD1 LEU 68 6.250% * 0.0479% (0.19 0.02 0.02) = 0.048%
HN ARG+ 110 - QD1 LEU 50 6.250% * 0.0430% (0.18 0.02 0.02) = 0.043%
HN THR 11 - QD1 LEU 68 6.250% * 0.0200% (0.08 0.02 1.73) = 0.020%
HN GLU- 98 - QD1 LEU 68 6.250% * 0.0133% (0.05 0.02 0.02) = 0.013%
HN ARG+ 110 - QD1 LEU 68 6.250% * 0.0093% (0.04 0.02 0.02) = 0.009%
HN ASP- 105 - QD1 LEU 68 6.250% * 0.0082% (0.03 0.02 0.02) = 0.008%
Peak 2131 (4.82, 1.84, 46.40 ppm):
4 chemical-shift based assignments, quality = 0.436, support = 4.44, residual support = 36.3:
HA GLN 49 - HB2 LEU 50 25.000% * 69.6510% (0.43 5.84 50.18) = 69.651% kept
HA THR 10 - HB2 LEU 50 25.000% * 16.1538% (0.33 1.76 7.54) = 16.154% kept
HA ASN 12 - HB2 LEU 50 25.000% * 11.0203% (0.73 0.54 0.11) = 11.020% kept
HA ILE 79 - HB2 LEU 50 25.000% * 3.1750% (0.12 0.96 4.27) = 3.175% kept
Peak 2132 (4.81, 1.06, 46.40 ppm):
2 chemical-shift based assignments, quality = 0.777, support = 5.94, residual support = 46.7:
HA GLN 49 - HB3 LEU 50 50.000% * 93.0339% (0.81 6.30 50.18) = 93.034% kept
HA ASN 12 - HB3 LEU 50 50.000% * 6.9661% (0.33 1.16 0.11) = 6.966% kept
Peak 2133 (4.89, 1.26, 26.34 ppm):
3 chemical-shift based assignments, quality = 0.76, support = 1.01, residual support = 2.15:
HA GLU- 60 - HG LEU 50 33.333% * 80.1505% (0.87 1.15 2.68) = 80.150% kept
HA ASP- 83 - HG LEU 50 33.333% * 13.4179% (0.41 0.41 0.02) = 13.418% kept
HA ASP- 54 - HG LEU 50 33.333% * 6.4316% (0.15 0.52 0.02) = 6.432% kept
Peak 2134 (4.42, 1.26, 26.34 ppm):
8 chemical-shift based assignments, quality = 0.615, support = 2.04, residual support = 9.43:
HA TYR 77 - HG LEU 50 12.500% * 67.9425% (0.57 2.81 13.38) = 67.942% kept
HA SER 103 - HG LEU 50 12.500% * 18.8556% (0.97 0.46 0.02) = 18.856% kept
HA1 GLY 59 - HG LEU 50 12.500% * 9.2611% (0.45 0.48 3.66) = 9.261% kept
HA GLN 56 - HG LEU 50 12.500% * 1.5728% (0.41 0.09 0.02) = 1.573% kept
HA TYR 107 - HG LEU 50 12.500% * 0.8360% (0.98 0.02 0.02) = 0.836%
HA SER 113 - HG LEU 50 12.500% * 0.7649% (0.90 0.02 0.02) = 0.765%
HB THR 42 - HG LEU 50 12.500% * 0.6518% (0.76 0.02 0.02) = 0.652%
HA MET 102 - HG LEU 50 12.500% * 0.1154% (0.14 0.02 0.02) = 0.115%
Peak 2135 (3.32, 1.26, 26.34 ppm):
4 chemical-shift based assignments, quality = 0.931, support = 5.06, residual support = 10.7:
T QB TYR 77 - HG LEU 50 25.000% * 75.1663% (1.00 10.00 5.66 13.38) = 75.166% kept
HD2 ARG+ 74 - HG LEU 50 25.000% * 9.1641% (0.98 1.00 2.48 0.40) = 9.164% kept
HB2 HIS 80 - HG LEU 50 25.000% * 9.0781% (0.57 1.00 4.26 6.22) = 9.078% kept
HA ARG+ 74 - HG LEU 50 25.000% * 6.5915% (0.61 1.00 2.89 0.40) = 6.592% kept
Peak 2136 (3.10, 1.26, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.764, support = 1.6, residual support = 5.68:
T HA VAL 73 - HG LEU 50 50.000% * 99.9714% (0.76 10.00 1.60 5.68) = 99.971% kept
HB2 ASN 12 - HG LEU 50 50.000% * 0.0286% (0.18 1.00 0.02 0.11) = 0.029%
Peak 2137 (2.98, 1.26, 26.34 ppm):
7 chemical-shift based assignments, quality = 0.376, support = 0.874, residual support = 1.98:
T HG2 MET 26 - HG LEU 50 14.286% * 63.5636% (0.22 10.00 0.71 1.41) = 63.564% kept
HB2 ASP- 52 - HG LEU 50 14.286% * 34.1054% (0.69 1.00 1.24 3.18) = 34.105% kept
HB3 PHE 91 - HG LEU 50 14.286% * 0.7746% (0.97 1.00 0.02 0.14) = 0.775%
HE2 LYS+ 32 - HG LEU 50 14.286% * 0.7592% (0.95 1.00 0.02 0.02) = 0.759%
HD3 ARG+ 47 - HG LEU 50 14.286% * 0.3907% (0.49 1.00 0.02 0.16) = 0.391%
HB2 ASP- 55 - HG LEU 50 14.286% * 0.2477% (0.31 1.00 0.02 0.02) = 0.248%
HB2 TYR 100 - HG LEU 50 14.286% * 0.1588% (0.20 1.00 0.02 0.02) = 0.159%
Peak 2138 (0.71, 1.26, 26.34 ppm):
6 chemical-shift based assignments, quality = 0.972, support = 3.1, residual support = 4.92:
T QD1 ILE 79 - HG LEU 50 16.667% * 45.3444% (1.00 10.00 3.48 4.27) = 45.344% kept
T QG2 VAL 73 - HG LEU 50 16.667% * 45.0431% (0.99 10.00 3.02 5.68) = 45.043% kept
QD1 LEU 57 - HG LEU 50 16.667% * 2.7480% (1.00 1.00 1.21 7.84) = 2.748% kept
QG1 VAL 82 - HG LEU 50 16.667% * 2.5645% (0.69 1.00 1.64 1.23) = 2.565% kept
QG2 THR 10 - HG LEU 50 16.667% * 2.3068% (0.34 1.00 2.97 7.54) = 2.307% kept
QG2 VAL 4 - HG LEU 50 16.667% * 1.9932% (1.00 1.00 0.88 0.37) = 1.993% kept
Peak 2139 (0.76, 1.06, 46.40 ppm):
4 chemical-shift based assignments, quality = 0.506, support = 2.6, residual support = 4.63:
QG2 THR 10 - HB3 LEU 50 25.000% * 42.0256% (0.41 3.40 7.54) = 42.026% kept
QG2 ILE 48 - HB3 LEU 50 25.000% * 35.4115% (0.43 2.77 3.58) = 35.412% kept
QD1 LEU 61 - HB3 LEU 50 25.000% * 21.7323% (0.83 0.88 0.87) = 21.732% kept
QD2 LEU 35 - HB3 LEU 50 25.000% * 0.8307% (0.36 0.08 0.02) = 0.831%
Peak 2140 (4.91, 0.86, 25.69 ppm):
2 chemical-shift based assignments, quality = 0.495, support = 1.57, residual support = 2.5:
HA GLU- 60 - QD1 LEU 50 50.000% * 92.4416% (0.53 1.65 2.68) = 92.442% kept
HA GLU- 60 - QD1 LEU 68 50.000% * 7.5584% (0.11 0.62 0.31) = 7.558% kept
Peak 2141 (1.75, 2.71, 43.16 ppm):
9 chemical-shift based assignments, quality = 0.869, support = 2.3, residual support = 14.8:
QB ARG+ 78 - HB3 PHE 51 11.111% * 53.9152% (0.98 3.17 26.76) = 53.915% kept
QD1 LEU 71 - HB3 PHE 51 11.111% * 23.4232% (0.98 1.38 0.17) = 23.423% kept
HB3 LYS+ 66 - HB3 PHE 51 11.111% * 8.4206% (0.22 2.22 3.67) = 8.421% kept
HB3 LEU 71 - HB3 PHE 51 11.111% * 8.0376% (0.88 0.53 0.17) = 8.038% kept
HB2 LEU 61 - HB3 PHE 51 11.111% * 5.2488% (0.40 0.75 0.10) = 5.249% kept
QB LYS+ 109 - HB3 PHE 51 11.111% * 0.3405% (0.98 0.02 0.02) = 0.340%
HD2 LYS+ 34 - HB3 PHE 51 11.111% * 0.2953% (0.85 0.02 0.02) = 0.295%
HB2 LEU 37 - HB3 PHE 51 11.111% * 0.2339% (0.67 0.02 0.02) = 0.234%
HD2 LYS+ 20 - HB3 PHE 51 11.111% * 0.0849% (0.25 0.02 0.02) = 0.085%
Peak 2142 (1.44, 2.71, 43.16 ppm):
8 chemical-shift based assignments, quality = 0.789, support = 2.42, residual support = 35.5:
HB3 LYS+ 58 - HB3 PHE 51 12.500% * 47.6413% (0.98 3.15 43.03) = 47.641% kept
HG2 LYS+ 58 - HB3 PHE 51 12.500% * 22.3527% (0.60 2.43 43.03) = 22.353% kept
HG2 ARG+ 78 - HB3 PHE 51 12.500% * 18.0647% (0.82 1.42 26.76) = 18.065% kept
HG3 LYS+ 66 - HB3 PHE 51 12.500% * 8.2284% (0.44 1.21 3.67) = 8.228% kept
HG12 ILE 79 - HB3 PHE 51 12.500% * 2.2022% (0.17 0.83 10.28) = 2.202% kept
QB ALA 65 - HB3 PHE 51 12.500% * 1.0098% (0.15 0.43 0.02) = 1.010% kept
HG13 ILE 9 - HB3 PHE 51 12.500% * 0.2803% (0.91 0.02 0.02) = 0.280%
QB ALA 13 - HB3 PHE 51 12.500% * 0.2205% (0.71 0.02 0.02) = 0.220%
Peak 2143 (4.33, 2.71, 43.16 ppm):
9 chemical-shift based assignments, quality = 0.853, support = 1.08, residual support = 2.29:
HA LYS+ 66 - HB3 PHE 51 11.111% * 32.5323% (0.96 1.28 3.67) = 32.532% kept
HA LYS+ 69 - HB3 PHE 51 11.111% * 30.3405% (0.98 1.17 0.70) = 30.341% kept
HA ASP- 55 - HB3 PHE 51 11.111% * 19.7884% (0.56 1.35 2.91) = 19.788% kept
HA ASP- 75 - HB3 PHE 51 11.111% * 6.8885% (0.79 0.33 4.41) = 6.888% kept
HA ASN 29 - HB3 PHE 51 11.111% * 5.8903% (0.93 0.24 0.02) = 5.890% kept
HA ALA 65 - HB3 PHE 51 11.111% * 3.9649% (0.60 0.25 0.02) = 3.965% kept
HA SER 95 - HB3 PHE 51 11.111% * 0.3151% (0.60 0.02 0.02) = 0.315%
HB2 SER 67 - HB3 PHE 51 11.111% * 0.1772% (0.34 0.02 0.11) = 0.177%
HA VAL 82 - HB3 PHE 51 11.111% * 0.1028% (0.19 0.02 0.02) = 0.103%
Peak 2144 (4.33, 2.94, 43.16 ppm):
9 chemical-shift based assignments, quality = 0.77, support = 1.23, residual support = 2.27:
HA LYS+ 66 - HB2 PHE 51 11.111% * 33.2932% (0.79 1.80 3.67) = 33.293% kept
HA LYS+ 69 - HB2 PHE 51 11.111% * 25.3984% (0.85 1.28 0.70) = 25.398% kept
HA ASP- 55 - HB2 PHE 51 11.111% * 19.6364% (0.76 1.11 2.91) = 19.636% kept
HA ASP- 75 - HB2 PHE 51 11.111% * 6.7145% (0.92 0.31 4.41) = 6.715% kept
HA SER 95 - HB2 PHE 51 11.111% * 5.5437% (0.79 0.30 0.02) = 5.544% kept
HA ALA 65 - HB2 PHE 51 11.111% * 4.1876% (0.36 0.50 0.02) = 4.188% kept
HB2 SER 67 - HB2 PHE 51 11.111% * 3.2036% (0.17 0.82 0.11) = 3.204% kept
HA ASN 29 - HB2 PHE 51 11.111% * 1.8562% (0.73 0.11 0.02) = 1.856% kept
HA VAL 82 - HB2 PHE 51 11.111% * 0.1665% (0.36 0.02 0.02) = 0.166%
Peak 2145 (2.71, 2.94, 43.16 ppm):
3 chemical-shift based assignments, quality = 0.851, support = 4.79, residual support = 122.3:
O HB3 PHE 51 - HB2 PHE 51 33.333% * 99.8234% (0.85 10.0 4.80 122.48) = 99.823% kept
HB2 ASP- 93 - HB2 PHE 51 33.333% * 0.1091% (0.93 1.0 0.02 0.02) = 0.109%
HB2 ASP- 44 - HB2 PHE 51 33.333% * 0.0675% (0.58 1.0 0.02 0.02) = 0.068%
Peak 2146 (3.42, 5.14, 56.10 ppm):
1 chemical-shift based assignment, quality = 0.502, support = 8.6, residual support = 112.0:
T HA LEU 57 - HA PHE 51 100.000% *100.0000% (0.50 10.00 8.60 111.98) = 100.000% kept
Peak 2147 (1.42, 5.14, 56.10 ppm):
9 chemical-shift based assignments, quality = 0.91, support = 5.72, residual support = 41.3:
T HG2 LYS+ 58 - HA PHE 51 11.111% * 67.1169% (0.92 10.00 4.88 43.03) = 67.117% kept
HB3 LYS+ 58 - HA PHE 51 11.111% * 28.2738% (0.92 1.00 8.43 43.03) = 28.274% kept
HG3 LYS+ 66 - HA PHE 51 11.111% * 3.0897% (0.95 1.00 0.89 3.67) = 3.090% kept
QG2 THR 10 - HA PHE 51 11.111% * 1.3505% (0.15 1.00 2.47 11.15) = 1.351% kept
QB ALA 13 - HA PHE 51 11.111% * 0.0624% (0.86 1.00 0.02 0.02) = 0.062%
QB ALA 65 - HA PHE 51 11.111% * 0.0557% (0.76 1.00 0.02 0.02) = 0.056%
HB2 ARG+ 74 - HA PHE 51 11.111% * 0.0215% (0.29 1.00 0.02 4.88) = 0.021%
HG13 ILE 9 - HA PHE 51 11.111% * 0.0173% (0.24 1.00 0.02 0.02) = 0.017%
HG2 ARG+ 78 - HA PHE 51 11.111% * 0.0122% (0.17 1.00 0.02 26.76) = 0.012%
Peak 2148 (6.71, 5.14, 56.10 ppm):
2 chemical-shift based assignments, quality = 0.662, support = 4.03, residual support = 87.7:
QD PHE 51 - HA PHE 51 50.000% * 70.1983% (0.58 5.11 122.48) = 70.198% kept
QD TYR 5 - HA PHE 51 50.000% * 29.8017% (0.86 1.47 5.74) = 29.802% kept
Peak 2149 (6.87, 5.14, 56.10 ppm):
2 chemical-shift based assignments, quality = 0.751, support = 1.09, residual support = 13.2:
HE22 GLN 56 - HA PHE 51 50.000% * 71.6247% (0.95 0.93 13.89) = 71.625% kept
QE TYR 77 - HA PHE 51 50.000% * 28.3753% (0.24 1.48 11.40) = 28.375% kept
Peak 2150 (8.25, 5.14, 56.10 ppm):
5 chemical-shift based assignments, quality = 0.877, support = 4.25, residual support = 27.9:
O HN ASP- 52 - HA PHE 51 20.000% * 90.9357% (0.88 10.0 4.57 30.62) = 90.936% kept
HN ASP- 70 - HA PHE 51 20.000% * 4.6351% (0.76 1.0 1.18 0.67) = 4.635% kept
HN ASP- 90 - HA PHE 51 20.000% * 4.3421% (0.92 1.0 0.91 0.02) = 4.342% kept
HN THR 111 - HA PHE 51 20.000% * 0.0677% (0.66 1.0 0.02 0.02) = 0.068%
HN ASP- 93 - HA PHE 51 20.000% * 0.0195% (0.19 1.0 0.02 0.02) = 0.019%
Peak 2151 (9.49, 5.14, 56.10 ppm):
2 chemical-shift based assignments, quality = 0.935, support = 7.07, residual support = 43.0:
HN LYS+ 58 - HA PHE 51 50.000% * 99.9199% (0.94 7.07 43.03) = 99.920% kept
HN THR 10 - HA PHE 51 50.000% * 0.0801% (0.27 0.02 11.15) = 0.080%
Peak 2152 (9.77, 5.14, 56.10 ppm):
1 chemical-shift based assignment, quality = 0.729, support = 5.99, residual support = 122.5:
O HN PHE 51 - HA PHE 51 100.000% *100.0000% (0.73 10.0 5.99 122.48) = 100.000% kept
Peak 2153 (6.71, 2.94, 43.16 ppm):
2 chemical-shift based assignments, quality = 0.609, support = 4.38, residual support = 108.9:
O T QD PHE 51 - HB2 PHE 51 50.000% * 88.3578% (0.58 10.0 10.00 4.72 122.48) = 88.358% kept
QD TYR 5 - HB2 PHE 51 50.000% * 11.6422% (0.85 1.0 1.00 1.78 5.74) = 11.642% kept
Peak 2154 (7.02, 2.94, 43.16 ppm):
2 chemical-shift based assignments, quality = 0.899, support = 3.67, residual support = 122.5:
T QE PHE 51 - HB2 PHE 51 50.000% * 99.9837% (0.90 10.00 3.67 122.48) = 99.984% kept
HD2 HIS 80 - HB2 PHE 51 50.000% * 0.0163% (0.15 1.00 0.02 14.40) = 0.016%
Peak 2155 (8.25, 2.94, 43.16 ppm):
5 chemical-shift based assignments, quality = 0.732, support = 3.6, residual support = 19.9:
HN ASP- 52 - HB2 PHE 51 20.000% * 63.8847% (0.69 4.98 30.62) = 63.885% kept
HN ASP- 70 - HB2 PHE 51 20.000% * 22.1239% (0.92 1.30 0.67) = 22.124% kept
HN ASP- 90 - HB2 PHE 51 20.000% * 8.4593% (0.94 0.48 0.02) = 8.459% kept
HN ASP- 55 - HB2 PHE 51 20.000% * 5.3736% (0.17 1.74 2.91) = 5.374% kept
HN THR 111 - HB2 PHE 51 20.000% * 0.1585% (0.43 0.02 0.02) = 0.159%
Peak 2156 (8.80, 2.94, 43.16 ppm):
2 chemical-shift based assignments, quality = 0.939, support = 1.73, residual support = 26.4:
HN ARG+ 78 - HB2 PHE 51 50.000% * 98.6906% (0.95 1.76 26.76) = 98.691% kept
HN THR 62 - HB2 PHE 51 50.000% * 1.3094% (0.26 0.08 0.02) = 1.309% kept
Peak 2157 (9.77, 2.94, 43.16 ppm):
1 chemical-shift based assignment, quality = 0.726, support = 6.17, residual support = 122.5:
O HN PHE 51 - HB2 PHE 51 100.000% *100.0000% (0.73 10.0 6.17 122.48) = 100.000% kept
Peak 2158 (6.71, 2.71, 43.16 ppm):
2 chemical-shift based assignments, quality = 0.632, support = 4.65, residual support = 107.5:
O T QD PHE 51 - HB3 PHE 51 50.000% * 87.2039% (0.60 10.0 10.00 5.04 122.48) = 87.204% kept
QD TYR 5 - HB3 PHE 51 50.000% * 12.7961% (0.88 1.0 1.00 1.98 5.74) = 12.796% kept
Peak 2159 (8.25, 2.71, 43.16 ppm):
5 chemical-shift based assignments, quality = 0.765, support = 3.69, residual support = 18.8:
HN ASP- 52 - HB3 PHE 51 20.000% * 60.3930% (0.71 5.14 30.62) = 60.393% kept
HN ASP- 70 - HB3 PHE 51 20.000% * 26.3348% (0.95 1.69 0.67) = 26.335% kept
HN ASP- 90 - HB3 PHE 51 20.000% * 7.7596% (0.97 0.48 0.02) = 7.760% kept
HN ASP- 55 - HB3 PHE 51 20.000% * 5.3675% (0.17 1.89 2.91) = 5.368% kept
HN THR 111 - HB3 PHE 51 20.000% * 0.1451% (0.44 0.02 0.02) = 0.145%
Peak 2160 (9.78, 2.71, 43.16 ppm):
1 chemical-shift based assignment, quality = 0.948, support = 6.33, residual support = 122.5:
O HN PHE 51 - HB3 PHE 51 100.000% *100.0000% (0.95 10.0 6.33 122.48) = 100.000% kept
Peak 2164 (7.85, 3.76, 46.40 ppm):
8 chemical-shift based assignments, quality = 0.352, support = 2.9, residual support = 15.1:
O HN GLY 53 - HA2 GLY 53 12.500% * 92.0472% (0.38 10.0 2.80 14.75) = 92.047% kept
O HN GLY 40 - HA2 GLY 40 12.500% * 6.3730% (0.03 10.0 5.03 23.98) = 6.373% kept
HN VAL 97 - HA2 GLY 40 12.500% * 0.9164% (0.19 1.0 0.39 0.02) = 0.916%
HN LYS+ 118 - HA2 GLY 40 12.500% * 0.3758% (0.07 1.0 0.43 0.02) = 0.376%
HN VAL 97 - HA2 GLY 53 12.500% * 0.1734% (0.72 1.0 0.02 0.02) = 0.173%
HN LYS+ 118 - HA2 GLY 53 12.500% * 0.0657% (0.27 1.0 0.02 0.02) = 0.066%
HN GLY 53 - HA2 GLY 40 12.500% * 0.0248% (0.10 1.0 0.02 0.02) = 0.025%
HN GLY 40 - HA2 GLY 53 12.500% * 0.0237% (0.10 1.0 0.02 0.02) = 0.024%
Peak 2165 (8.30, 3.76, 46.40 ppm):
12 chemical-shift based assignments, quality = 0.351, support = 2.66, residual support = 15.6:
HN ASP- 55 - HA2 GLY 53 8.333% * 54.0793% (0.41 3.08 13.07) = 54.079% kept
HN VAL 39 - HA2 GLY 40 8.333% * 16.6865% (0.08 4.86 50.20) = 16.687% kept
HN SER 103 - HA2 GLY 53 8.333% * 16.0044% (0.50 0.75 0.56) = 16.004% kept
HN GLN 56 - HA2 GLY 53 8.333% * 5.9843% (0.16 0.87 0.45) = 5.984% kept
HN MET 102 - HA2 GLY 53 8.333% * 3.3550% (0.71 0.11 0.02) = 3.355% kept
HN MET 102 - HA2 GLY 40 8.333% * 2.0278% (0.19 0.25 0.02) = 2.028% kept
HN GLN 56 - HA2 GLY 40 8.333% * 0.7008% (0.04 0.38 0.16) = 0.701%
HN LEU 28 - HA2 GLY 40 8.333% * 0.4862% (0.07 0.17 0.02) = 0.486%
HN VAL 39 - HA2 GLY 53 8.333% * 0.2550% (0.30 0.02 0.02) = 0.255%
HN LEU 28 - HA2 GLY 53 8.333% * 0.2115% (0.25 0.02 0.02) = 0.212%
HN SER 103 - HA2 GLY 40 8.333% * 0.1147% (0.13 0.02 0.02) = 0.115%
HN ASP- 55 - HA2 GLY 40 8.333% * 0.0945% (0.11 0.02 0.02) = 0.095%
Peak 2166 (7.84, 4.01, 46.40 ppm):
3 chemical-shift based assignments, quality = 0.587, support = 2.8, residual support = 14.7:
O HN GLY 53 - HA1 GLY 53 33.333% * 99.8740% (0.59 10.0 2.80 14.75) = 99.874% kept
HN VAL 97 - HA1 GLY 53 33.333% * 0.1042% (0.61 1.0 0.02 0.02) = 0.104%
HN LYS+ 118 - HA1 GLY 53 33.333% * 0.0218% (0.13 1.0 0.02 0.02) = 0.022%
Peak 2168 (4.85, 2.45, 41.87 ppm):
5 chemical-shift based assignments, quality = 0.171, support = 1.55, residual support = 27.4:
O HA ASP- 54 - HB3 ASP- 54 20.000% * 99.6007% (0.17 10.0 1.56 27.51) = 99.601% kept
HA ILE 79 - HB3 ASP- 54 20.000% * 0.1382% (0.19 1.0 0.02 0.02) = 0.138%
HA THR 10 - HB3 ASP- 54 20.000% * 0.1201% (0.16 1.0 0.02 0.02) = 0.120%
HA ASP- 83 - HB3 ASP- 54 20.000% * 0.0840% (0.11 1.0 0.02 2.34) = 0.084%
HA ASN 12 - HB3 ASP- 54 20.000% * 0.0569% (0.08 1.0 0.02 0.02) = 0.057%
Peak 2169 (4.85, 2.88, 41.87 ppm):
5 chemical-shift based assignments, quality = 0.149, support = 1.3, residual support = 27.3:
O HA ASP- 54 - HB2 ASP- 54 20.000% * 99.3903% (0.15 10.0 1.31 27.51) = 99.390% kept
HA THR 10 - HB2 ASP- 54 20.000% * 0.2077% (0.20 1.0 0.02 0.02) = 0.208%
HA ILE 79 - HB2 ASP- 54 20.000% * 0.1879% (0.18 1.0 0.02 0.02) = 0.188%
HA ASN 12 - HB2 ASP- 54 20.000% * 0.1355% (0.13 1.0 0.02 0.02) = 0.136%
HA ASP- 83 - HB2 ASP- 54 20.000% * 0.0786% (0.08 1.0 0.02 2.34) = 0.079%
Peak 2170 (8.07, 2.88, 41.87 ppm):
7 chemical-shift based assignments, quality = 0.183, support = 2.66, residual support = 27.3:
O HN ASP- 54 - HB2 ASP- 54 14.286% * 99.1948% (0.18 10.0 2.68 27.51) = 99.195% kept
HN LEU 71 - HB2 ASP- 54 14.286% * 0.4940% (0.08 1.0 0.24 4.80) = 0.494%
HN ASP- 30 - HB2 ASP- 54 14.286% * 0.1096% (0.20 1.0 0.02 0.02) = 0.110%
HN PHE 91 - HB2 ASP- 54 14.286% * 0.0716% (0.13 1.0 0.02 0.02) = 0.072%
HN LEU 35 - HB2 ASP- 54 14.286% * 0.0626% (0.12 1.0 0.02 0.02) = 0.063%
HN VAL 114 - HB2 ASP- 54 14.286% * 0.0455% (0.08 1.0 0.02 0.02) = 0.045%
HN THR 106 - HB2 ASP- 54 14.286% * 0.0219% (0.04 1.0 0.02 0.02) = 0.022%
Peak 2171 (8.07, 2.45, 41.87 ppm):
7 chemical-shift based assignments, quality = 0.166, support = 3.78, residual support = 27.4:
O HN ASP- 54 - HB3 ASP- 54 14.286% * 99.6457% (0.17 10.0 3.80 27.51) = 99.646% kept
HN ASP- 30 - HB3 ASP- 54 14.286% * 0.1101% (0.18 1.0 0.02 0.02) = 0.110%
HN PHE 91 - HB3 ASP- 54 14.286% * 0.0719% (0.12 1.0 0.02 0.02) = 0.072%
HN LEU 35 - HB3 ASP- 54 14.286% * 0.0629% (0.10 1.0 0.02 0.02) = 0.063%
HN VAL 114 - HB3 ASP- 54 14.286% * 0.0457% (0.08 1.0 0.02 0.02) = 0.046%
HN LEU 71 - HB3 ASP- 54 14.286% * 0.0417% (0.07 1.0 0.02 4.80) = 0.042%
HN THR 106 - HB3 ASP- 54 14.286% * 0.0220% (0.04 1.0 0.02 0.02) = 0.022%
Peak 2172 (8.25, 2.45, 41.87 ppm):
5 chemical-shift based assignments, quality = 0.158, support = 1.04, residual support = 1.92:
HN ASP- 70 - HB3 ASP- 54 20.000% * 49.6506% (0.15 1.15 3.43) = 49.651% kept
HN ASP- 52 - HB3 ASP- 54 20.000% * 48.3589% (0.17 0.97 0.45) = 48.359% kept
HN ASP- 90 - HB3 ASP- 54 20.000% * 1.0384% (0.18 0.02 0.02) = 1.038% kept
HN THR 111 - HB3 ASP- 54 20.000% * 0.7391% (0.13 0.02 0.02) = 0.739%
HN ASP- 93 - HB3 ASP- 54 20.000% * 0.2129% (0.04 0.02 0.02) = 0.213%
Not enough quality.
Peak unassigned.
Peak 2173 (2.39, 2.96, 40.57 ppm):
1 chemical-shift based assignment, quality = 0.927, support = 2.18, residual support = 24.7:
O T HB3 ASP- 55 - HB2 ASP- 55 100.000% *100.0000% (0.93 10.0 10.00 2.18 24.72) = 100.000% kept
Peak 2174 (2.96, 2.40, 40.57 ppm):
8 chemical-shift based assignments, quality = 0.909, support = 1.78, residual support = 16.5:
O T HB2 ASP- 55 - HB3 ASP- 55 12.500% * 66.5847% (0.93 10.0 10.00 2.18 24.72) = 66.585% kept
T HG2 MET 26 - HB3 ASP- 55 12.500% * 31.4792% (0.88 1.0 10.00 0.99 0.02) = 31.479% kept
HB2 PHE 51 - HB3 ASP- 55 12.500% * 1.7613% (0.71 1.0 1.00 0.69 2.91) = 1.761% kept
HB3 TYR 107 - HB3 ASP- 55 12.500% * 0.0538% (0.75 1.0 1.00 0.02 0.02) = 0.054%
HE3 LYS+ 58 - HB3 ASP- 55 12.500% * 0.0353% (0.49 1.0 1.00 0.02 0.02) = 0.035%
HE2 LYS+ 33 - HB3 ASP- 55 12.500% * 0.0353% (0.49 1.0 1.00 0.02 0.02) = 0.035%
HB3 PHE 91 - HB3 ASP- 55 12.500% * 0.0353% (0.49 1.0 1.00 0.02 0.02) = 0.035%
HE2 LYS+ 32 - HB3 ASP- 55 12.500% * 0.0150% (0.21 1.0 1.00 0.02 0.02) = 0.015%
Peak 2175 (8.25, 2.40, 40.57 ppm):
4 chemical-shift based assignments, quality = 0.795, support = 0.309, residual support = 0.145:
HN ASP- 52 - HB3 ASP- 55 25.000% * 55.8740% (0.75 0.39 0.18) = 55.874% kept
HN ASP- 70 - HB3 ASP- 55 25.000% * 38.6599% (0.86 0.23 0.11) = 38.660% kept
HN ASP- 90 - HB3 ASP- 55 25.000% * 3.5817% (0.94 0.02 0.02) = 3.582% kept
HN THR 111 - HB3 ASP- 55 25.000% * 1.8844% (0.49 0.02 0.02) = 1.884% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2176 (8.26, 4.32, 56.10 ppm):
18 chemical-shift based assignments, quality = 0.464, support = 3.14, residual support = 19.9:
O HN ASP- 55 - HA ASP- 55 5.556% * 79.9576% (0.45 10.0 3.60 24.72) = 79.958% kept
HN ASP- 70 - HA ASP- 55 5.556% * 6.5583% (0.94 1.0 0.78 0.11) = 6.558% kept
HN ASP- 52 - HA ASP- 55 5.556% * 5.8938% (0.37 1.0 1.76 0.18) = 5.894% kept
HN ASP- 70 - HA LYS+ 66 5.556% * 5.4745% (0.36 1.0 1.70 1.49) = 5.474% kept
HN ASP- 52 - HA LYS+ 66 5.556% * 1.6424% (0.14 1.0 1.28 0.14) = 1.642% kept
HN ASP- 90 - HA ASP- 55 5.556% * 0.1363% (0.76 1.0 0.02 0.02) = 0.136%
HN SER 103 - HA ASP- 55 5.556% * 0.0608% (0.34 1.0 0.02 0.02) = 0.061%
HN ASP- 90 - HA LYS+ 66 5.556% * 0.0522% (0.29 1.0 0.02 0.02) = 0.052%
HN ASP- 70 - HA ASN 29 5.556% * 0.0394% (0.22 1.0 0.02 0.02) = 0.039%
HN ASP- 90 - HA ASN 29 5.556% * 0.0318% (0.18 1.0 0.02 0.02) = 0.032%
HN THR 111 - HA ASP- 55 5.556% * 0.0312% (0.17 1.0 0.02 0.02) = 0.031%
HN ASP- 55 - HA LYS+ 66 5.556% * 0.0306% (0.17 1.0 0.02 0.02) = 0.031%
HN SER 103 - HA LYS+ 66 5.556% * 0.0233% (0.13 1.0 0.02 0.02) = 0.023%
HN ASP- 55 - HA ASN 29 5.556% * 0.0187% (0.10 1.0 0.02 0.25) = 0.019%
HN ASP- 52 - HA ASN 29 5.556% * 0.0156% (0.09 1.0 0.02 0.02) = 0.016%
HN SER 103 - HA ASN 29 5.556% * 0.0142% (0.08 1.0 0.02 0.02) = 0.014%
HN THR 111 - HA LYS+ 66 5.556% * 0.0120% (0.07 1.0 0.02 0.02) = 0.012%
HN THR 111 - HA ASN 29 5.556% * 0.0073% (0.04 1.0 0.02 0.02) = 0.007%
Peak 2177 (9.24, 4.32, 56.10 ppm):
9 chemical-shift based assignments, quality = 0.5, support = 0.964, residual support = 2.2:
HN HIS 80 - HA LYS+ 66 11.111% * 56.3059% (0.38 1.53 3.89) = 56.306% kept
HN ASP- 6 - HA ASP- 55 11.111% * 20.8281% (0.94 0.23 0.02) = 20.828% kept
HN ASP- 6 - HA LYS+ 66 11.111% * 9.4639% (0.36 0.27 0.02) = 9.464% kept
HN HIS 80 - HA ASN 29 11.111% * 8.2472% (0.23 0.37 0.02) = 8.247% kept
HN HIS 80 - HA ASP- 55 11.111% * 1.9276% (1.00 0.02 0.02) = 1.928% kept
HN GLY 76 - HA ASP- 55 11.111% * 1.7326% (0.90 0.02 0.02) = 1.733% kept
HN GLY 76 - HA LYS+ 66 11.111% * 0.6630% (0.34 0.02 0.02) = 0.663%
HN ASP- 6 - HA ASN 29 11.111% * 0.4269% (0.22 0.02 0.02) = 0.427%
HN GLY 76 - HA ASN 29 11.111% * 0.4048% (0.21 0.02 0.02) = 0.405%
Peak 2178 (8.26, 2.96, 40.57 ppm):
6 chemical-shift based assignments, quality = 0.456, support = 3.35, residual support = 21.5:
O HN ASP- 55 - HB2 ASP- 55 16.667% * 87.0988% (0.42 10.0 3.70 24.72) = 87.099% kept
HN ASP- 70 - HB2 ASP- 55 16.667% * 8.6265% (0.88 1.0 0.94 0.11) = 8.627% kept
HN ASP- 52 - HB2 ASP- 55 16.667% * 4.0259% (0.35 1.0 1.10 0.18) = 4.026% kept
HN ASP- 90 - HB2 ASP- 55 16.667% * 0.1485% (0.71 1.0 0.02 0.02) = 0.148%
HN SER 103 - HB2 ASP- 55 16.667% * 0.0663% (0.32 1.0 0.02 0.02) = 0.066%
HN THR 111 - HB2 ASP- 55 16.667% * 0.0340% (0.16 1.0 0.02 0.02) = 0.034%
Peak 2179 (2.06, 4.40, 54.49 ppm):
8 chemical-shift based assignments, quality = 0.7, support = 6.24, residual support = 185.5:
O T HB2 GLN 56 - HA GLN 56 12.500% * 81.2664% (0.82 10.0 10.00 6.01 186.01) = 81.266% kept
O T HG3 GLN 56 - HA GLN 56 12.500% * 18.4582% (0.19 10.0 10.00 7.34 186.01) = 18.458% kept
HB VAL 38 - HA GLN 56 12.500% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.082%
HB2 LEU 31 - HA GLN 56 12.500% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.082%
HB VAL 43 - HA GLN 56 12.500% * 0.0664% (0.67 1.0 1.00 0.02 0.02) = 0.066%
HG3 GLN 49 - HA GLN 56 12.500% * 0.0207% (0.21 1.0 1.00 0.02 0.24) = 0.021%
HB2 LEU 28 - HA GLN 56 12.500% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.013%
QG MET 96 - HA GLN 56 12.500% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.011%
Peak 2180 (1.91, 4.40, 54.49 ppm):
10 chemical-shift based assignments, quality = 0.717, support = 6.76, residual support = 182.0:
O T HB3 GLN 56 - HA GLN 56 10.000% * 97.8493% (0.72 10.0 10.00 6.91 186.01) = 97.849% kept
T HB3 LYS+ 33 - HA GLN 56 10.000% * 1.0117% (0.75 1.0 10.00 0.02 0.02) = 1.012% kept
HB3 GLU- 19 - HA GLN 56 10.000% * 0.7740% (0.34 1.0 1.00 0.33 2.55) = 0.774%
HB2 LYS+ 66 - HA GLN 56 10.000% * 0.1126% (0.83 1.0 1.00 0.02 0.02) = 0.113%
QB GLU- 94 - HA GLN 56 10.000% * 0.1118% (0.83 1.0 1.00 0.02 3.24) = 0.112%
HG3 GLU- 3 - HA GLN 56 10.000% * 0.0464% (0.34 1.0 1.00 0.02 0.02) = 0.046%
QB GLU- 101 - HA GLN 56 10.000% * 0.0348% (0.26 1.0 1.00 0.02 0.02) = 0.035%
QB GLU- 89 - HA GLN 56 10.000% * 0.0223% (0.17 1.0 1.00 0.02 0.02) = 0.022%
HB2 LEU 71 - HA GLN 56 10.000% * 0.0198% (0.15 1.0 1.00 0.02 0.85) = 0.020%
HB VAL 39 - HA GLN 56 10.000% * 0.0174% (0.13 1.0 1.00 0.02 1.36) = 0.017%
Peak 2181 (8.30, 4.40, 54.49 ppm):
6 chemical-shift based assignments, quality = 0.348, support = 4.94, residual support = 129.9:
O HN GLN 56 - HA GLN 56 16.667% * 68.6483% (0.31 10.0 5.60 186.01) = 68.648% kept
HN ASP- 55 - HA GLN 56 16.667% * 17.8776% (0.31 1.0 5.21 11.91) = 17.878% kept
HN VAL 39 - HA GLN 56 16.667% * 9.1421% (0.51 1.0 1.65 1.36) = 9.142% kept
HN MET 102 - HA GLN 56 16.667% * 2.9420% (0.83 1.0 0.32 0.02) = 2.942% kept
HN LEU 28 - HA GLN 56 16.667% * 1.3009% (0.44 1.0 0.27 0.02) = 1.301% kept
HN SER 103 - HA GLN 56 16.667% * 0.0890% (0.41 1.0 0.02 0.02) = 0.089%
Peak 2182 (8.59, 4.40, 54.49 ppm):
6 chemical-shift based assignments, quality = 0.659, support = 6.75, residual support = 48.1:
O HN LEU 57 - HA GLN 56 16.667% * 83.3001% (0.67 10.0 7.76 57.40) = 83.300% kept
HN GLU- 19 - HA GLN 56 16.667% * 10.0192% (0.79 1.0 2.04 2.55) = 10.019% kept
HN LEU 61 - HA GLN 56 16.667% * 3.5351% (0.41 1.0 1.40 0.68) = 3.535% kept
HN MET 1 - HA GLN 56 16.667% * 1.8239% (0.37 1.0 0.78 0.02) = 1.824% kept
HN GLU- 94 - HA GLN 56 16.667% * 1.2986% (0.11 1.0 1.84 3.24) = 1.299% kept
HN VAL 82 - HA GLN 56 16.667% * 0.0232% (0.19 1.0 0.02 0.18) = 0.023%
Peak 2183 (8.30, 2.06, 28.93 ppm):
6 chemical-shift based assignments, quality = 0.38, support = 4.08, residual support = 133.3:
O HN GLN 56 - HB2 GLN 56 16.667% * 70.6305% (0.34 10.0 4.56 186.01) = 70.630% kept
HN ASP- 55 - HB2 GLN 56 16.667% * 15.2556% (0.34 1.0 4.32 11.91) = 15.256% kept
HN VAL 39 - HB2 GLN 56 16.667% * 10.4180% (0.56 1.0 1.83 1.36) = 10.418% kept
HN MET 102 - HB2 GLN 56 16.667% * 2.2659% (0.91 1.0 0.24 0.02) = 2.266% kept
HN LEU 28 - HB2 GLN 56 16.667% * 1.3384% (0.48 1.0 0.27 0.02) = 1.338% kept
HN SER 103 - HB2 GLN 56 16.667% * 0.0916% (0.45 1.0 0.02 0.02) = 0.092%
Peak 2184 (8.59, 2.06, 28.93 ppm):
6 chemical-shift based assignments, quality = 0.695, support = 4.82, residual support = 39.7:
HN LEU 57 - HB2 GLN 56 16.667% * 68.0846% (0.73 6.50 57.40) = 68.085% kept
HN GLU- 19 - HB2 GLN 56 16.667% * 17.0099% (0.87 1.38 2.55) = 17.010% kept
HN MET 1 - HB2 GLN 56 16.667% * 4.7639% (0.41 0.81 0.02) = 4.764% kept
HN LEU 61 - HB2 GLN 56 16.667% * 4.5780% (0.45 0.72 0.68) = 4.578% kept
HN GLU- 94 - HB2 GLN 56 16.667% * 3.5090% (0.12 1.98 3.24) = 3.509% kept
HN VAL 82 - HB2 GLN 56 16.667% * 2.0547% (0.20 0.71 0.18) = 2.055% kept
Peak 2185 (8.31, 1.92, 28.93 ppm):
9 chemical-shift based assignments, quality = 0.658, support = 4.78, residual support = 162.8:
O HN GLN 56 - HB3 GLN 56 11.111% * 87.2677% (0.66 10.0 5.21 186.01) = 87.268% kept
HN VAL 39 - HB3 GLN 56 11.111% * 6.0965% (0.85 1.0 1.10 1.36) = 6.097% kept
HN ASP- 55 - HB3 GLN 56 11.111% * 3.5816% (0.12 1.0 4.40 11.91) = 3.582% kept
HN MET 102 - HB3 GLN 56 11.111% * 1.4971% (0.70 1.0 0.33 0.02) = 1.497% kept
HN LEU 28 - HB3 GLN 56 11.111% * 1.4434% (0.79 1.0 0.28 0.02) = 1.443% kept
HN ASP- 112 - HB3 GLN 56 11.111% * 0.0300% (0.23 1.0 0.02 0.02) = 0.030%
HN ASP- 83 - HB3 GLN 56 11.111% * 0.0300% (0.23 1.0 0.02 0.36) = 0.030%
HN GLU- 101 - HB3 GLN 56 11.111% * 0.0300% (0.23 1.0 0.02 0.02) = 0.030%
HN SER 103 - HB3 GLN 56 11.111% * 0.0238% (0.18 1.0 0.02 0.02) = 0.024%
Peak 2186 (8.59, 1.92, 28.93 ppm):
6 chemical-shift based assignments, quality = 0.689, support = 5.08, residual support = 38.4:
HN LEU 57 - HB3 GLN 56 16.667% * 65.7283% (0.73 6.94 57.40) = 65.728% kept
HN GLU- 19 - HB3 GLN 56 16.667% * 17.3240% (0.87 1.55 2.55) = 17.324% kept
HN LEU 61 - HB3 GLN 56 16.667% * 8.1780% (0.45 1.42 0.68) = 8.178% kept
HN GLU- 94 - HB3 GLN 56 16.667% * 4.0841% (0.12 2.55 3.24) = 4.084% kept
HN MET 1 - HB3 GLN 56 16.667% * 2.6880% (0.41 0.51 0.02) = 2.688% kept
HN VAL 82 - HB3 GLN 56 16.667% * 1.9976% (0.20 0.76 0.18) = 1.998% kept
Peak 2187 (6.87, 2.31, 34.43 ppm):
3 chemical-shift based assignments, quality = 0.892, support = 4.61, residual support = 185.9:
O HE22 GLN 56 - HG2 GLN 56 33.333% * 99.9659% (0.89 10.0 4.61 186.01) = 99.966% kept
HN GLY 59 - HG2 GLN 56 33.333% * 0.0181% (0.16 1.0 0.02 2.18) = 0.018%
QE TYR 77 - HG2 GLN 56 33.333% * 0.0160% (0.14 1.0 0.02 0.29) = 0.016%
Peak 2188 (7.58, 2.31, 34.43 ppm):
4 chemical-shift based assignments, quality = 0.735, support = 5.47, residual support = 179.3:
O HE21 GLN 56 - HG2 GLN 56 25.000% * 96.3568% (0.74 10.0 5.64 186.01) = 96.357% kept
HN ASP- 75 - HG2 GLN 56 25.000% * 3.5681% (0.60 1.0 0.92 1.26) = 3.568% kept
HN TYR 77 - HG2 GLN 56 25.000% * 0.0540% (0.41 1.0 0.02 0.29) = 0.054%
HN LYS+ 21 - HG2 GLN 56 25.000% * 0.0211% (0.16 1.0 0.02 0.02) = 0.021%
Peak 2189 (8.30, 2.31, 34.43 ppm):
6 chemical-shift based assignments, quality = 0.38, support = 4.75, residual support = 85.2:
HN GLN 56 - HG2 GLN 56 16.667% * 43.3259% (0.35 6.05 186.01) = 43.326% kept
HN ASP- 55 - HG2 GLN 56 16.667% * 37.1671% (0.35 5.19 11.91) = 37.167% kept
HN VAL 39 - HG2 GLN 56 16.667% * 14.6486% (0.56 1.27 1.36) = 14.649% kept
HN LEU 28 - HG2 GLN 56 16.667% * 3.7661% (0.49 0.37 0.02) = 3.766% kept
HN SER 103 - HG2 GLN 56 16.667% * 0.7139% (0.45 0.08 0.02) = 0.714%
HN MET 102 - HG2 GLN 56 16.667% * 0.3784% (0.92 0.02 0.02) = 0.378%
Peak 2190 (8.59, 2.31, 34.43 ppm):
5 chemical-shift based assignments, quality = 0.582, support = 4.74, residual support = 28.1:
HN LEU 57 - HG2 GLN 56 20.000% * 46.6583% (0.41 7.31 57.40) = 46.658% kept
HN GLU- 19 - HG2 GLN 56 20.000% * 38.6359% (0.89 2.81 2.55) = 38.636% kept
HN GLU- 94 - HG2 GLN 56 20.000% * 10.1971% (0.35 1.91 3.24) = 10.197% kept
HN LEU 61 - HG2 GLN 56 20.000% * 3.4134% (0.18 1.21 0.68) = 3.413% kept
HN MET 1 - HG2 GLN 56 20.000% * 1.0953% (0.16 0.44 0.02) = 1.095% kept
Peak 2191 (7.58, 2.09, 34.43 ppm):
4 chemical-shift based assignments, quality = 0.736, support = 4.97, residual support = 181.1:
O HE21 GLN 56 - HG3 GLN 56 25.000% * 97.3341% (0.74 10.0 5.09 186.01) = 97.334% kept
HN ASP- 75 - HG3 GLN 56 25.000% * 2.5902% (0.60 1.0 0.66 1.26) = 2.590% kept
HN TYR 77 - HG3 GLN 56 25.000% * 0.0545% (0.41 1.0 0.02 0.29) = 0.054%
HN LYS+ 21 - HG3 GLN 56 25.000% * 0.0213% (0.16 1.0 0.02 0.02) = 0.021%
Peak 2192 (6.87, 2.09, 34.43 ppm):
3 chemical-shift based assignments, quality = 0.892, support = 3.96, residual support = 185.9:
O HE22 GLN 56 - HG3 GLN 56 33.333% * 99.9659% (0.89 10.0 3.96 186.01) = 99.966% kept
HN GLY 59 - HG3 GLN 56 33.333% * 0.0181% (0.16 1.0 0.02 2.18) = 0.018%
QE TYR 77 - HG3 GLN 56 33.333% * 0.0160% (0.14 1.0 0.02 0.29) = 0.016%
Peak 2193 (8.30, 2.09, 34.43 ppm):
6 chemical-shift based assignments, quality = 0.411, support = 4.71, residual support = 88.7:
HN GLN 56 - HG3 GLN 56 16.667% * 45.3841% (0.35 6.34 186.01) = 45.384% kept
HN ASP- 55 - HG3 GLN 56 16.667% * 34.3855% (0.35 4.80 11.91) = 34.386% kept
HN VAL 39 - HG3 GLN 56 16.667% * 13.4749% (0.56 1.16 1.36) = 13.475% kept
HN MET 102 - HG3 GLN 56 16.667% * 6.3692% (0.92 0.34 0.02) = 6.369% kept
HN LEU 28 - HG3 GLN 56 16.667% * 0.2007% (0.49 0.02 0.02) = 0.201%
HN SER 103 - HG3 GLN 56 16.667% * 0.1857% (0.45 0.02 0.02) = 0.186%
Peak 2194 (8.59, 2.09, 34.43 ppm):
6 chemical-shift based assignments, quality = 0.722, support = 5.42, residual support = 41.6:
HN LEU 57 - HG3 GLN 56 16.667% * 71.5759% (0.74 7.08 57.40) = 71.576% kept
HN GLU- 19 - HG3 GLN 56 16.667% * 17.6839% (0.87 1.48 2.55) = 17.684% kept
HN LEU 61 - HG3 GLN 56 16.667% * 5.9172% (0.45 0.96 0.68) = 5.917% kept
HN GLU- 94 - HG3 GLN 56 16.667% * 2.0887% (0.13 1.22 3.24) = 2.089% kept
HN VAL 82 - HG3 GLN 56 16.667% * 1.4231% (0.21 0.51 0.18) = 1.423% kept
HN MET 1 - HG3 GLN 56 16.667% * 1.3111% (0.41 0.23 0.02) = 1.311% kept
Peak 2195 (6.72, 3.42, 56.10 ppm):
2 chemical-shift based assignments, quality = 0.671, support = 8.62, residual support = 104.8:
T QD PHE 51 - HA LEU 57 50.000% * 93.5956% (0.67 10.00 9.11 111.98) = 93.596% kept
QD TYR 5 - HA LEU 57 50.000% * 6.4044% (0.65 1.00 1.42 0.53) = 6.404% kept
Peak 2196 (6.90, 3.42, 56.10 ppm):
2 chemical-shift based assignments, quality = 0.654, support = 6.8, residual support = 106.1:
HN GLY 59 - HA LEU 57 50.000% * 92.0955% (0.69 7.25 115.20) = 92.095% kept
HD22 ASN 88 - HA LEU 57 50.000% * 7.9045% (0.28 1.51 0.68) = 7.905% kept
Peak 2197 (8.59, 3.42, 56.10 ppm):
5 chemical-shift based assignments, quality = 0.338, support = 7.18, residual support = 213.8:
O HN LEU 57 - HA LEU 57 20.000% * 86.0155% (0.31 10.0 8.19 248.52) = 86.016% kept
HN GLU- 19 - HA LEU 57 20.000% * 9.9466% (0.66 1.0 1.07 0.44) = 9.947% kept
HN GLU- 94 - HA LEU 57 20.000% * 1.9406% (0.26 1.0 0.54 0.02) = 1.941% kept
HN LEU 61 - HA LEU 57 20.000% * 1.8917% (0.14 1.0 1.00 0.52) = 1.892% kept
HN MET 1 - HA LEU 57 20.000% * 0.2056% (0.12 1.0 0.12 0.02) = 0.206%
Peak 2198 (9.48, 3.42, 56.10 ppm):
2 chemical-shift based assignments, quality = 0.598, support = 9.31, residual support = 134.4:
O HN LYS+ 58 - HA LEU 57 50.000% * 89.7671% (0.62 10.0 10.02 148.96) = 89.767% kept
HN THR 10 - HA LEU 57 50.000% * 10.2329% (0.44 1.0 3.16 7.03) = 10.233% kept
Peak 2199 (4.39, 1.57, 41.54 ppm):
9 chemical-shift based assignments, quality = 0.552, support = 7.0, residual support = 124.4:
T HA LYS+ 58 - HB2 LEU 57 11.111% * 65.6673% (0.58 10.00 7.72 148.96) = 65.667% kept
HA GLN 56 - HB2 LEU 57 11.111% * 17.5305% (0.49 1.00 6.39 57.40) = 17.530% kept
HA1 GLY 59 - HB2 LEU 57 11.111% * 14.3122% (0.46 1.00 5.59 115.20) = 14.312% kept
HA ASP- 70 - HB2 LEU 57 11.111% * 2.2464% (0.80 1.00 0.50 0.02) = 2.246% kept
HA ASP- 30 - HB2 LEU 57 11.111% * 0.0902% (0.80 1.00 0.02 0.02) = 0.090%
HA ARG+ 110 - HB2 LEU 57 11.111% * 0.0784% (0.70 1.00 0.02 0.02) = 0.078%
HA VAL 4 - HB2 LEU 57 11.111% * 0.0339% (0.30 1.00 0.02 0.02) = 0.034%
HB THR 42 - HB2 LEU 57 11.111% * 0.0251% (0.22 1.00 0.02 0.02) = 0.025%
HA SER 113 - HB2 LEU 57 11.111% * 0.0158% (0.14 1.00 0.02 0.02) = 0.016%
Peak 2200 (8.59, 1.57, 41.54 ppm):
6 chemical-shift based assignments, quality = 0.625, support = 7.52, residual support = 219.9:
O HN LEU 57 - HB2 LEU 57 16.667% * 88.4549% (0.64 10.0 8.35 248.52) = 88.455% kept
HN GLU- 19 - HB2 LEU 57 16.667% * 4.7461% (0.76 1.0 0.91 0.44) = 4.746% kept
HN LEU 61 - HB2 LEU 57 16.667% * 4.0436% (0.39 1.0 1.50 0.52) = 4.044% kept
HN VAL 82 - HB2 LEU 57 16.667% * 1.9899% (0.18 1.0 1.62 0.83) = 1.990% kept
HN MET 1 - HB2 LEU 57 16.667% * 0.7506% (0.36 1.0 0.30 0.02) = 0.751%
HN GLU- 94 - HB2 LEU 57 16.667% * 0.0150% (0.11 1.0 0.02 0.02) = 0.015%
Peak 2201 (7.00, 1.57, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.609, support = 4.56, residual support = 102.2:
T QE PHE 51 - HB2 LEU 57 50.000% * 90.7704% (0.61 10.00 4.79 111.98) = 90.770% kept
HD2 HIS 80 - HB2 LEU 57 50.000% * 9.2296% (0.55 1.00 2.26 5.58) = 9.230% kept
Peak 2202 (9.48, 1.57, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.692, support = 8.61, residual support = 128.1:
HN LYS+ 58 - HB2 LEU 57 50.000% * 85.2839% (0.72 9.69 148.96) = 85.284% kept
HN THR 10 - HB2 LEU 57 50.000% * 14.7161% (0.52 2.32 7.03) = 14.716% kept
Peak 2203 (4.40, 1.16, 41.54 ppm):
11 chemical-shift based assignments, quality = 0.716, support = 6.09, residual support = 98.7:
HA GLN 56 - HB3 LEU 57 9.091% * 39.0506% (0.87 1.00 5.60 57.40) = 39.051% kept
HA1 GLY 59 - HB3 LEU 57 9.091% * 33.9417% (0.85 1.00 5.01 115.20) = 33.942% kept
HA LYS+ 58 - HB3 LEU 57 9.091% * 24.9683% (0.35 1.00 8.81 148.96) = 24.968% kept
T HB THR 42 - HB3 LEU 57 9.091% * 0.9163% (0.57 10.00 0.02 0.02) = 0.916%
HA ASP- 70 - HB3 LEU 57 9.091% * 0.7363% (0.82 1.00 0.11 0.02) = 0.736%
HA ASP- 30 - HB3 LEU 57 9.091% * 0.1210% (0.76 1.00 0.02 0.02) = 0.121%
HA ARG+ 110 - HB3 LEU 57 9.091% * 0.0795% (0.50 1.00 0.02 0.02) = 0.079%
HA SER 113 - HB3 LEU 57 9.091% * 0.0677% (0.42 1.00 0.02 0.02) = 0.068%
HA SER 103 - HB3 LEU 57 9.091% * 0.0515% (0.32 1.00 0.02 0.02) = 0.052%
HA TYR 107 - HB3 LEU 57 9.091% * 0.0466% (0.29 1.00 0.02 0.02) = 0.047%
HA VAL 4 - HB3 LEU 57 9.091% * 0.0204% (0.13 1.00 0.02 0.02) = 0.020%
Peak 2204 (6.90, 1.16, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.907, support = 6.91, residual support = 107.7:
HN GLY 59 - HB3 LEU 57 50.000% * 93.4580% (0.94 7.30 115.20) = 93.458% kept
HD22 ASN 88 - HB3 LEU 57 50.000% * 6.5420% (0.39 1.24 0.68) = 6.542% kept
Peak 2205 (6.99, 1.16, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.483, support = 4.88, residual support = 87.9:
T QE PHE 51 - HB3 LEU 57 50.000% * 77.3614% (0.35 10.00 5.66 111.98) = 77.361% kept
HD2 HIS 80 - HB3 LEU 57 50.000% * 22.6386% (0.93 1.00 2.24 5.58) = 22.639% kept
Peak 2206 (8.60, 1.16, 41.54 ppm):
5 chemical-shift based assignments, quality = 0.905, support = 7.48, residual support = 219.4:
O HN LEU 57 - HB3 LEU 57 20.000% * 88.2501% (0.94 10.0 8.29 248.52) = 88.250% kept
HN VAL 82 - HB3 LEU 57 20.000% * 5.0388% (0.53 1.0 2.02 0.83) = 5.039% kept
HN LEU 61 - HB3 LEU 57 20.000% * 3.7555% (0.82 1.0 0.98 0.52) = 3.755% kept
HN GLU- 19 - HB3 LEU 57 20.000% * 2.5046% (0.57 1.0 0.94 0.44) = 2.505% kept
HN MET 1 - HB3 LEU 57 20.000% * 0.4511% (0.79 1.0 0.12 0.02) = 0.451%
Peak 2207 (9.48, 1.16, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.81, support = 8.43, residual support = 127.1:
HN LYS+ 58 - HB3 LEU 57 50.000% * 84.6243% (0.85 9.53 148.96) = 84.624% kept
HN THR 10 - HB3 LEU 57 50.000% * 15.3757% (0.61 2.40 7.03) = 15.376% kept
Peak 2208 (3.67, 0.95, 26.98 ppm):
4 chemical-shift based assignments, quality = 0.12, support = 3.35, residual support = 60.2:
T HA2 GLY 59 - HG LEU 57 25.000% * 50.7917% (0.12 10.00 4.77 115.20) = 50.792% kept
T HA2 GLY 59 - HG3 ARG+ 74 25.000% * 48.4893% (0.12 10.00 1.91 3.46) = 48.489% kept
T HA VAL 43 - HG LEU 57 25.000% * 0.3599% (0.09 10.00 0.02 0.02) = 0.360%
T HA VAL 43 - HG3 ARG+ 74 25.000% * 0.3591% (0.09 10.00 0.02 0.02) = 0.359%
Peak 2209 (4.38, 0.95, 26.98 ppm):
16 chemical-shift based assignments, quality = 0.102, support = 5.57, residual support = 90.8:
HA LYS+ 58 - HG LEU 57 6.250% * 38.9243% (0.17 1.00 8.28 148.96) = 38.924% kept
T HA1 GLY 59 - HG LEU 57 6.250% * 23.9211% (0.04 10.00 6.03 115.20) = 23.921% kept
T HA1 GLY 59 - HG3 ARG+ 74 6.250% * 20.8336% (0.04 10.00 1.75 3.46) = 20.834% kept
HA GLN 56 - HG LEU 57 6.250% * 7.7254% (0.05 1.00 5.79 57.40) = 7.725% kept
HA LYS+ 58 - HG3 ARG+ 74 6.250% * 6.2996% (0.17 1.00 1.34 1.22) = 6.300% kept
HA GLN 56 - HG3 ARG+ 74 6.250% * 1.0536% (0.05 1.00 0.79 5.12) = 1.054% kept
HA ASP- 70 - HG LEU 57 6.250% * 0.6099% (0.14 1.00 0.16 0.02) = 0.610%
HA ARG+ 110 - HG LEU 57 6.250% * 0.0957% (0.18 1.00 0.02 0.02) = 0.096%
HA ARG+ 110 - HG3 ARG+ 74 6.250% * 0.0955% (0.17 1.00 0.02 0.02) = 0.096%
HA ASP- 30 - HG LEU 57 6.250% * 0.0832% (0.15 1.00 0.02 0.02) = 0.083%
HA ASP- 30 - HG3 ARG+ 74 6.250% * 0.0830% (0.15 1.00 0.02 0.02) = 0.083%
HA ASP- 70 - HG3 ARG+ 74 6.250% * 0.0766% (0.14 1.00 0.02 0.02) = 0.077%
HA VAL 4 - HG LEU 57 6.250% * 0.0697% (0.13 1.00 0.02 0.02) = 0.070%
HA VAL 4 - HG3 ARG+ 74 6.250% * 0.0695% (0.13 1.00 0.02 0.12) = 0.070%
HB2 SER 67 - HG LEU 57 6.250% * 0.0296% (0.05 1.00 0.02 0.02) = 0.030%
HB2 SER 67 - HG3 ARG+ 74 6.250% * 0.0295% (0.05 1.00 0.02 0.02) = 0.030%
Peak 2210 (6.89, 0.95, 26.98 ppm):
6 chemical-shift based assignments, quality = 0.131, support = 6.79, residual support = 84.0:
HN GLY 59 - HG LEU 57 16.667% * 65.9180% (0.15 8.73 115.20) = 65.918% kept
HN GLY 59 - HG3 ARG+ 74 16.667% * 17.5055% (0.15 2.32 3.46) = 17.506% kept
HE22 GLN 56 - HG LEU 57 16.667% * 12.8480% (0.05 4.61 57.40) = 12.848% kept
HD22 ASN 88 - HG LEU 57 16.667% * 1.8392% (0.03 1.32 0.68) = 1.839% kept
HE22 GLN 56 - HG3 ARG+ 74 16.667% * 1.6093% (0.05 0.58 5.12) = 1.609% kept
HD22 ASN 88 - HG3 ARG+ 74 16.667% * 0.2800% (0.03 0.20 0.02) = 0.280%
Peak 2211 (8.59, 0.95, 26.98 ppm):
12 chemical-shift based assignments, quality = 0.133, support = 5.96, residual support = 168.8:
HN LEU 57 - HG LEU 57 8.333% * 67.6762% (0.14 8.28 248.52) = 67.676% kept
HN LEU 57 - HG3 ARG+ 74 8.333% * 10.1140% (0.14 1.24 4.71) = 10.114% kept
HN GLU- 19 - HG LEU 57 8.333% * 8.5292% (0.17 0.88 0.44) = 8.529% kept
HN LEU 61 - HG3 ARG+ 74 8.333% * 5.3673% (0.09 1.08 0.02) = 5.367% kept
HN VAL 82 - HG LEU 57 8.333% * 4.0714% (0.04 1.79 0.83) = 4.071% kept
HN LEU 61 - HG LEU 57 8.333% * 3.2973% (0.09 0.66 0.52) = 3.297% kept
HN MET 1 - HG LEU 57 8.333% * 0.5601% (0.08 0.12 0.02) = 0.560%
HN GLU- 19 - HG3 ARG+ 74 8.333% * 0.1927% (0.17 0.02 0.02) = 0.193%
HN MET 1 - HG3 ARG+ 74 8.333% * 0.0913% (0.08 0.02 0.02) = 0.091%
HN VAL 82 - HG3 ARG+ 74 8.333% * 0.0454% (0.04 0.02 0.02) = 0.045%
HN GLU- 94 - HG LEU 57 8.333% * 0.0276% (0.02 0.02 0.02) = 0.028%
HN GLU- 94 - HG3 ARG+ 74 8.333% * 0.0276% (0.02 0.02 0.02) = 0.028%
Peak 2212 (9.47, 0.95, 26.98 ppm):
4 chemical-shift based assignments, quality = 0.115, support = 7.32, residual support = 99.8:
HN LYS+ 58 - HG LEU 57 25.000% * 65.7917% (0.10 10.09 148.96) = 65.792% kept
HN THR 10 - HG LEU 57 25.000% * 23.3799% (0.17 2.15 7.03) = 23.380% kept
HN LYS+ 58 - HG3 ARG+ 74 25.000% * 10.6111% (0.10 1.63 1.22) = 10.611% kept
HN THR 10 - HG3 ARG+ 74 25.000% * 0.2173% (0.17 0.02 0.14) = 0.217%
Peak 2213 (3.67, 0.71, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.686, support = 4.46, residual support = 115.1:
T HA2 GLY 59 - QD1 LEU 57 50.000% * 99.9292% (0.69 10.00 4.46 115.20) = 99.929% kept
HA VAL 43 - QD1 LEU 57 50.000% * 0.0708% (0.49 1.00 0.02 0.02) = 0.071%
Peak 2214 (4.39, 0.71, 26.34 ppm):
9 chemical-shift based assignments, quality = 0.616, support = 6.79, residual support = 114.9:
T HA1 GLY 59 - QD1 LEU 57 11.111% * 51.6769% (0.57 10.00 5.70 115.20) = 51.677% kept
HA LYS+ 58 - QD1 LEU 57 11.111% * 30.8290% (0.73 1.00 9.30 148.96) = 30.829% kept
HA GLN 56 - QD1 LEU 57 11.111% * 16.4282% (0.61 1.00 5.93 57.40) = 16.428% kept
HA ASP- 70 - QD1 LEU 57 11.111% * 0.5117% (1.00 1.00 0.11 0.02) = 0.512%
T HA VAL 4 - QD1 LEU 57 11.111% * 0.3426% (0.38 10.00 0.02 0.02) = 0.343%
HA ASP- 30 - QD1 LEU 57 11.111% * 0.0911% (1.00 1.00 0.02 0.02) = 0.091%
HA ARG+ 110 - QD1 LEU 57 11.111% * 0.0792% (0.87 1.00 0.02 0.02) = 0.079%
HB THR 42 - QD1 LEU 57 11.111% * 0.0254% (0.28 1.00 0.02 0.02) = 0.025%
HA SER 113 - QD1 LEU 57 11.111% * 0.0160% (0.18 1.00 0.02 0.02) = 0.016%
Peak 2215 (6.64, 0.71, 26.34 ppm):
1 chemical-shift based assignment, quality = 0.98, support = 2.6, residual support = 39.8:
HE22 GLN 49 - QD1 LEU 57 100.000% *100.0000% (0.98 2.60 39.82) = 100.000% kept
Peak 2216 (6.90, 0.71, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.968, support = 8.66, residual support = 109.1:
HN GLY 59 - QD1 LEU 57 50.000% * 94.6456% (1.00 9.08 115.20) = 94.646% kept
HD22 ASN 88 - QD1 LEU 57 50.000% * 5.3544% (0.41 1.25 0.68) = 5.354% kept
Peak 2217 (6.98, 0.71, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.822, support = 3.49, residual support = 19.2:
T HD2 HIS 80 - QD1 LEU 57 50.000% * 87.2138% (0.92 10.00 3.11 5.58) = 87.214% kept
T QE PHE 51 - QD1 LEU 57 50.000% * 12.7862% (0.14 10.00 6.03 111.98) = 12.786% kept
Peak 2218 (7.42, 0.71, 26.34 ppm):
3 chemical-shift based assignments, quality = 0.941, support = 1.98, residual support = 28.1:
HE21 GLN 49 - QD1 LEU 57 33.333% * 70.5005% (0.95 2.55 39.82) = 70.501% kept
HN MET 26 - QD1 LEU 57 33.333% * 18.9655% (0.90 0.72 0.34) = 18.965% kept
HZ2 TRP 117 - QD1 LEU 57 33.333% * 10.5340% (0.99 0.36 0.02) = 10.534% kept
Peak 2219 (8.60, 0.71, 26.34 ppm):
5 chemical-shift based assignments, quality = 0.937, support = 6.5, residual support = 195.3:
HN LEU 57 - QD1 LEU 57 20.000% * 78.5142% (1.00 7.98 248.52) = 78.514% kept
HN LEU 61 - QD1 LEU 57 20.000% * 8.5733% (0.87 1.00 0.52) = 8.573% kept
HN VAL 82 - QD1 LEU 57 20.000% * 8.4071% (0.57 1.51 0.83) = 8.407% kept
HN GLU- 19 - QD1 LEU 57 20.000% * 3.4999% (0.61 0.59 0.44) = 3.500% kept
HN MET 1 - QD1 LEU 57 20.000% * 1.0055% (0.84 0.12 0.02) = 1.005% kept
Peak 2220 (9.47, 0.71, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.69, support = 7.76, residual support = 102.6:
HN LYS+ 58 - QD1 LEU 57 50.000% * 67.3669% (0.57 10.10 148.96) = 67.367% kept
HN THR 10 - QD1 LEU 57 50.000% * 32.6331% (0.95 2.93 7.03) = 32.633% kept
Peak 2221 (3.67, 0.13, 63.22 ppm):
2 chemical-shift based assignments, quality = 0.686, support = 6.3, residual support = 115.1:
T HA2 GLY 59 - QD2 LEU 57 50.000% * 99.9292% (0.69 10.00 6.30 115.20) = 99.929% kept
HA VAL 43 - QD2 LEU 57 50.000% * 0.0708% (0.49 1.00 0.02 0.02) = 0.071%
Peak 2222 (4.38, 0.13, 63.22 ppm):
8 chemical-shift based assignments, quality = 0.681, support = 8.78, residual support = 126.9:
HA LYS+ 58 - QD2 LEU 57 12.500% * 58.2593% (0.98 1.00 9.95 148.96) = 58.259% kept
T HA1 GLY 59 - QD2 LEU 57 12.500% * 29.7941% (0.25 10.00 7.93 115.20) = 29.794% kept
HA GLN 56 - QD2 LEU 57 12.500% * 10.1192% (0.28 1.00 6.09 57.40) = 10.119% kept
HA VAL 4 - QD2 LEU 57 12.500% * 1.0301% (0.73 1.00 0.24 0.02) = 1.030% kept
HA ASP- 70 - QD2 LEU 57 12.500% * 0.5376% (0.80 1.00 0.11 0.02) = 0.538%
HA ARG+ 110 - QD2 LEU 57 12.500% * 0.1192% (1.00 1.00 0.02 0.02) = 0.119%
HA ASP- 30 - QD2 LEU 57 12.500% * 0.1036% (0.87 1.00 0.02 0.02) = 0.104%
HB2 SER 67 - QD2 LEU 57 12.500% * 0.0369% (0.31 1.00 0.02 0.02) = 0.037%
Peak 2223 (4.80, 0.13, 63.22 ppm):
2 chemical-shift based assignments, quality = 0.997, support = 4.54, residual support = 39.8:
HA GLN 49 - QD2 LEU 57 50.000% * 99.9229% (1.00 4.55 39.82) = 99.923% kept
HA ASN 12 - QD2 LEU 57 50.000% * 0.0771% (0.18 0.02 0.02) = 0.077%
Peak 2224 (5.13, 0.13, 63.22 ppm):
4 chemical-shift based assignments, quality = 0.84, support = 6.06, residual support = 84.7:
HA PHE 51 - QD2 LEU 57 25.000% * 75.4292% (0.92 7.42 111.98) = 75.429% kept
HA THR 11 - QD2 LEU 57 25.000% * 16.6447% (0.69 2.20 1.30) = 16.645% kept
HA MET 46 - QD2 LEU 57 25.000% * 5.8785% (0.38 1.42 0.47) = 5.879% kept
HA LEU 7 - QD2 LEU 57 25.000% * 2.0476% (0.38 0.50 0.02) = 2.048% kept
Peak 2225 (6.64, 0.13, 63.22 ppm):
1 chemical-shift based assignment, quality = 0.98, support = 5.6, residual support = 39.8:
HE22 GLN 49 - QD2 LEU 57 100.000% *100.0000% (0.98 5.60 39.82) = 100.000% kept
Peak 2226 (6.90, 0.13, 63.22 ppm):
2 chemical-shift based assignments, quality = 0.967, support = 10.7, residual support = 108.7:
HN GLY 59 - QD2 LEU 57 50.000% * 94.3284% (1.00 11.25 115.20) = 94.328% kept
HD22 ASN 88 - QD2 LEU 57 50.000% * 5.6716% (0.41 1.65 0.68) = 5.672% kept
Peak 2227 (6.98, 0.13, 63.22 ppm):
2 chemical-shift based assignments, quality = 0.458, support = 5.21, residual support = 68.3:
T QE PHE 51 - QD2 LEU 57 50.000% * 58.9834% (0.14 10.00 7.42 111.98) = 58.983% kept
HD2 HIS 80 - QD2 LEU 57 50.000% * 41.0166% (0.92 1.00 2.04 5.58) = 41.017% kept
Peak 2228 (7.42, 0.13, 63.22 ppm):
3 chemical-shift based assignments, quality = 0.942, support = 4.15, residual support = 31.4:
HE21 GLN 49 - QD2 LEU 57 33.333% * 78.6366% (0.95 5.07 39.82) = 78.637% kept
HN MET 26 - QD2 LEU 57 33.333% * 14.4643% (0.90 0.98 0.34) = 14.464% kept
HZ2 TRP 117 - QD2 LEU 57 33.333% * 6.8991% (0.99 0.42 0.02) = 6.899% kept
Peak 2229 (8.38, 0.13, 63.22 ppm):
6 chemical-shift based assignments, quality = 0.859, support = 3.92, residual support = 5.83:
HN LEU 50 - QD2 LEU 57 16.667% * 72.4616% (0.95 4.87 7.84) = 72.462% kept
HN THR 11 - QD2 LEU 57 16.667% * 11.4634% (0.28 2.62 1.30) = 11.463% kept
HN ASP- 104 - QD2 LEU 57 16.667% * 8.7548% (0.80 0.69 0.02) = 8.755% kept
HN VAL 4 - QD2 LEU 57 16.667% * 7.1344% (1.00 0.45 0.02) = 7.134% kept
HN GLU- 98 - QD2 LEU 57 16.667% * 0.1073% (0.34 0.02 0.02) = 0.107%
HN ARG+ 110 - QD2 LEU 57 16.667% * 0.0785% (0.25 0.02 0.02) = 0.078%
Peak 2230 (8.60, 0.13, 63.22 ppm):
5 chemical-shift based assignments, quality = 0.907, support = 6.22, residual support = 171.8:
HN LEU 57 - QD2 LEU 57 20.000% * 69.0682% (1.00 8.23 248.52) = 69.068% kept
HN LEU 61 - QD2 LEU 57 20.000% * 14.3819% (0.87 1.98 0.52) = 14.382% kept
HN VAL 82 - QD2 LEU 57 20.000% * 8.0970% (0.57 1.70 0.83) = 8.097% kept
HN GLU- 19 - QD2 LEU 57 20.000% * 7.5953% (0.61 1.49 0.44) = 7.595% kept
HN MET 1 - QD2 LEU 57 20.000% * 0.8576% (0.84 0.12 0.02) = 0.858%
Peak 2231 (9.47, 0.13, 63.22 ppm):
2 chemical-shift based assignments, quality = 0.701, support = 8.42, residual support = 98.6:
HN LYS+ 58 - QD2 LEU 57 50.000% * 64.4955% (0.57 11.05 148.96) = 64.496% kept
HN THR 10 - QD2 LEU 57 50.000% * 35.5045% (0.95 3.64 7.03) = 35.504% kept
Peak 2232 (1.86, 0.13, 63.22 ppm):
12 chemical-shift based assignments, quality = 0.893, support = 6.87, residual support = 96.3:
HB2 LYS+ 58 - QD2 LEU 57 8.333% * 62.6381% (1.00 8.64 148.96) = 62.638% kept
QB GLU- 60 - QD2 LEU 57 8.333% * 26.2583% (0.87 4.16 8.74) = 26.258% kept
HB2 LEU 50 - QD2 LEU 57 8.333% * 8.5551% (0.28 4.23 7.84) = 8.555% kept
HB VAL 82 - QD2 LEU 57 8.333% * 1.9460% (0.84 0.32 0.83) = 1.946% kept
HG3 PRO 17 - QD2 LEU 57 8.333% * 0.1261% (0.87 0.02 0.02) = 0.126%
QB LYS+ 32 - QD2 LEU 57 8.333% * 0.1214% (0.84 0.02 0.02) = 0.121%
HB2 LYS+ 69 - QD2 LEU 57 8.333% * 0.1214% (0.84 0.02 0.02) = 0.121%
QB GLU- 98 - QD2 LEU 57 8.333% * 0.0765% (0.53 0.02 0.02) = 0.076%
HB VAL 39 - QD2 LEU 57 8.333% * 0.0546% (0.38 0.02 0.02) = 0.055%
QB GLU- 89 - QD2 LEU 57 8.333% * 0.0449% (0.31 0.02 0.02) = 0.045%
QB GLU- 101 - QD2 LEU 57 8.333% * 0.0288% (0.20 0.02 0.02) = 0.029%
HG2 LYS+ 32 - QD2 LEU 57 8.333% * 0.0288% (0.20 0.02 0.02) = 0.029%
Peak 2233 (2.02, 0.13, 63.22 ppm):
14 chemical-shift based assignments, quality = 0.711, support = 3.3, residual support = 19.1:
HG3 GLU- 60 - QD2 LEU 57 7.143% * 48.5647% (0.92 3.16 8.74) = 48.565% kept
HG3 GLN 49 - QD2 LEU 57 7.143% * 37.3103% (0.49 4.61 39.82) = 37.310% kept
HG3 MET 46 - QD2 LEU 57 7.143% * 4.7550% (0.76 0.37 0.47) = 4.755% kept
HB ILE 9 - QD2 LEU 57 7.143% * 3.4192% (0.53 0.39 0.22) = 3.419% kept
HB ILE 79 - QD2 LEU 57 7.143% * 2.4712% (0.98 0.15 0.02) = 2.471% kept
HB3 MET 26 - QD2 LEU 57 7.143% * 1.3245% (0.20 0.40 0.34) = 1.324% kept
HB2 GLU- 19 - QD2 LEU 57 7.143% * 0.3678% (0.28 0.08 0.44) = 0.368%
QB LYS+ 99 - QD2 LEU 57 7.143% * 0.3261% (0.98 0.02 0.02) = 0.326%
HB VAL 114 - QD2 LEU 57 7.143% * 0.3147% (0.95 0.02 0.02) = 0.315%
QB MET 18 - QD2 LEU 57 7.143% * 0.2984% (0.90 0.02 0.02) = 0.298%
HB VAL 97 - QD2 LEU 57 7.143% * 0.2542% (0.76 0.02 0.02) = 0.254%
HB3 LYS+ 34 - QD2 LEU 57 7.143% * 0.2285% (0.69 0.02 0.18) = 0.229%
QG MET 96 - QD2 LEU 57 7.143% * 0.2285% (0.69 0.02 0.02) = 0.229%
QG MET 102 - QD2 LEU 57 7.143% * 0.1368% (0.41 0.02 0.02) = 0.137%
Peak 2234 (2.24, 0.13, 63.22 ppm):
7 chemical-shift based assignments, quality = 0.559, support = 3.5, residual support = 35.3:
HG2 GLN 49 - QD2 LEU 57 14.286% * 64.5817% (0.61 4.12 39.82) = 64.582% kept
HB2 GLN 49 - QD2 LEU 57 14.286% * 23.9950% (0.28 3.34 39.82) = 23.995% kept
HG2 MET 46 - QD2 LEU 57 14.286% * 9.6404% (1.00 0.37 0.47) = 9.640% kept
HG2 PRO 23 - QD2 LEU 57 14.286% * 1.1125% (0.38 0.11 0.02) = 1.113% kept
QG GLU- 94 - QD2 LEU 57 14.286% * 0.4884% (0.95 0.02 0.02) = 0.488%
HB VAL 84 - QD2 LEU 57 14.286% * 0.1022% (0.20 0.02 0.02) = 0.102%
HB3 TYR 22 - QD2 LEU 57 14.286% * 0.0797% (0.15 0.02 0.02) = 0.080%
Peak 2235 (0.36, 0.95, 26.98 ppm):
4 chemical-shift based assignments, quality = 0.14, support = 4.68, residual support = 134.6:
O T HB3 ARG+ 74 - HG3 ARG+ 74 25.000% * 75.4087% (0.14 10.0 10.00 6.00 177.02) = 75.409% kept
T HB3 ARG+ 74 - HG LEU 57 25.000% * 24.5443% (0.14 1.0 10.00 0.65 4.71) = 24.544% kept
QD2 LEU 31 - HG LEU 57 25.000% * 0.0235% (0.04 1.0 1.00 0.02 0.02) = 0.024%
QD2 LEU 31 - HG3 ARG+ 74 25.000% * 0.0235% (0.04 1.0 1.00 0.02 0.02) = 0.023%
Peak 2236 (1.57, 0.95, 26.98 ppm):
22 chemical-shift based assignments, quality = 0.0928, support = 5.25, residual support = 144.0:
O T HB2 LEU 57 - HG LEU 57 4.545% * 38.4895% (0.09 10.0 10.00 7.20 248.52) = 38.490% kept
T HB2 LEU 57 - HG3 ARG+ 74 4.545% * 21.7759% (0.09 1.0 10.00 1.13 4.71) = 21.776% kept
QD LYS+ 58 - HG LEU 57 4.545% * 16.8657% (0.12 1.0 1.00 6.21 148.96) = 16.866% kept
HB3 LYS+ 58 - HG LEU 57 4.545% * 14.8141% (0.09 1.0 1.00 7.21 148.96) = 14.814% kept
HB3 LYS+ 58 - HG3 ARG+ 74 4.545% * 3.8610% (0.09 1.0 1.00 1.88 1.22) = 3.861% kept
QD LYS+ 58 - HG3 ARG+ 74 4.545% * 3.2369% (0.12 1.0 1.00 1.19 1.22) = 3.237% kept
HG2 ARG+ 47 - HG LEU 57 4.545% * 0.3306% (0.11 1.0 1.00 0.13 0.13) = 0.331%
QD LYS+ 69 - HG LEU 57 4.545% * 0.0730% (0.16 1.0 1.00 0.02 0.02) = 0.073%
QD LYS+ 69 - HG3 ARG+ 74 4.545% * 0.0728% (0.16 1.0 1.00 0.02 0.02) = 0.073%
HG3 LYS+ 34 - HG LEU 57 4.545% * 0.0686% (0.15 1.0 1.00 0.02 0.18) = 0.069%
HG3 LYS+ 34 - HG3 ARG+ 74 4.545% * 0.0684% (0.15 1.0 1.00 0.02 0.02) = 0.068%
HG2 ARG+ 47 - HG3 ARG+ 74 4.545% * 0.0510% (0.11 1.0 1.00 0.02 0.02) = 0.051%
QB ARG+ 115 - HG LEU 57 4.545% * 0.0448% (0.10 1.0 1.00 0.02 0.02) = 0.045%
QB ARG+ 115 - HG3 ARG+ 74 4.545% * 0.0447% (0.10 1.0 1.00 0.02 0.02) = 0.045%
HB3 LYS+ 69 - HG LEU 57 4.545% * 0.0355% (0.08 1.0 1.00 0.02 0.02) = 0.035%
HB3 LYS+ 69 - HG3 ARG+ 74 4.545% * 0.0354% (0.08 1.0 1.00 0.02 0.02) = 0.035%
HD3 LYS+ 20 - HG LEU 57 4.545% * 0.0270% (0.06 1.0 1.00 0.02 0.02) = 0.027%
HG LEU 61 - HG LEU 57 4.545% * 0.0270% (0.06 1.0 1.00 0.02 0.52) = 0.027%
HD3 LYS+ 20 - HG3 ARG+ 74 4.545% * 0.0269% (0.06 1.0 1.00 0.02 0.02) = 0.027%
HG LEU 61 - HG3 ARG+ 74 4.545% * 0.0269% (0.06 1.0 1.00 0.02 0.02) = 0.027%
HB3 GLN 49 - HG LEU 57 4.545% * 0.0122% (0.03 1.0 1.00 0.02 39.82) = 0.012%
HB3 GLN 49 - HG3 ARG+ 74 4.545% * 0.0122% (0.03 1.0 1.00 0.02 0.02) = 0.012%
Peak 2237 (2.91, 0.95, 26.98 ppm):
16 chemical-shift based assignments, quality = 0.171, support = 4.38, residual support = 124.1:
O T HD3 ARG+ 74 - HG3 ARG+ 74 6.250% * 69.2883% (0.17 10.0 10.00 5.95 177.02) = 69.288% kept
T HD3 ARG+ 74 - HG LEU 57 6.250% * 29.9820% (0.17 1.0 10.00 0.86 4.71) = 29.982% kept
HB2 ASP- 54 - HG LEU 57 6.250% * 0.0670% (0.17 1.0 1.00 0.02 0.02) = 0.067%
HB2 ASP- 54 - HG3 ARG+ 74 6.250% * 0.0669% (0.17 1.0 1.00 0.02 0.02) = 0.067%
HE3 LYS+ 33 - HG LEU 57 6.250% * 0.0654% (0.16 1.0 1.00 0.02 0.02) = 0.065%
HE3 LYS+ 33 - HG3 ARG+ 74 6.250% * 0.0653% (0.16 1.0 1.00 0.02 0.02) = 0.065%
HB2 ASP- 63 - HG LEU 57 6.250% * 0.0567% (0.14 1.0 1.00 0.02 0.02) = 0.057%
HB2 ASP- 30 - HG LEU 57 6.250% * 0.0567% (0.14 1.0 1.00 0.02 0.02) = 0.057%
HB2 ASP- 70 - HG LEU 57 6.250% * 0.0567% (0.14 1.0 1.00 0.02 0.02) = 0.057%
HB2 ASP- 70 - HG3 ARG+ 74 6.250% * 0.0566% (0.14 1.0 1.00 0.02 0.02) = 0.057%
HB2 ASP- 30 - HG3 ARG+ 74 6.250% * 0.0566% (0.14 1.0 1.00 0.02 0.02) = 0.057%
HB2 ASP- 63 - HG3 ARG+ 74 6.250% * 0.0566% (0.14 1.0 1.00 0.02 0.02) = 0.057%
HB3 PHE 16 - HG LEU 57 6.250% * 0.0487% (0.12 1.0 1.00 0.02 0.02) = 0.049%
HB3 PHE 16 - HG3 ARG+ 74 6.250% * 0.0486% (0.12 1.0 1.00 0.02 0.02) = 0.049%
HB3 TYR 100 - HG LEU 57 6.250% * 0.0140% (0.03 1.0 1.00 0.02 0.02) = 0.014%
HB3 TYR 100 - HG3 ARG+ 74 6.250% * 0.0140% (0.03 1.0 1.00 0.02 0.02) = 0.014%
Peak 2238 (3.33, 0.95, 26.98 ppm):
8 chemical-shift based assignments, quality = 0.146, support = 4.72, residual support = 147.2:
O T HA ARG+ 74 - HG3 ARG+ 74 12.500% * 47.7277% (0.17 10.0 10.00 5.93 177.02) = 47.728% kept
O T HD2 ARG+ 74 - HG3 ARG+ 74 12.500% * 34.6574% (0.12 10.0 10.00 5.24 177.02) = 34.657% kept
T HA ARG+ 74 - HG LEU 57 12.500% * 8.4827% (0.17 1.0 10.00 0.35 4.71) = 8.483% kept
T HD2 ARG+ 74 - HG LEU 57 12.500% * 7.7577% (0.12 1.0 10.00 0.45 4.71) = 7.758% kept
QB TYR 77 - HG3 ARG+ 74 12.500% * 1.3134% (0.13 1.0 1.00 0.68 48.60) = 1.313% kept
QB TYR 77 - HG LEU 57 12.500% * 0.0386% (0.13 1.0 1.00 0.02 0.27) = 0.039%
HB2 HIS 80 - HG LEU 57 12.500% * 0.0113% (0.04 1.0 1.00 0.02 5.58) = 0.011%
HB2 HIS 80 - HG3 ARG+ 74 12.500% * 0.0112% (0.04 1.0 1.00 0.02 0.13) = 0.011%
Peak 2239 (1.86, 4.38, 55.13 ppm):
12 chemical-shift based assignments, quality = 0.662, support = 7.88, residual support = 187.8:
O T HB2 LYS+ 58 - HA LYS+ 58 8.333% * 86.7980% (0.69 10.0 10.00 8.84 215.91) = 86.798% kept
QB GLU- 60 - HA LYS+ 58 8.333% * 7.5338% (0.56 1.0 1.00 2.12 3.58) = 7.534% kept
QB LYS+ 32 - HA LYS+ 58 8.333% * 2.5567% (0.63 1.0 1.00 0.64 0.02) = 2.557% kept
HB2 LEU 50 - HA LYS+ 58 8.333% * 2.1610% (0.24 1.0 1.00 1.43 6.60) = 2.161% kept
HB VAL 82 - HA LYS+ 58 8.333% * 0.6762% (0.63 1.0 1.00 0.17 1.97) = 0.676%
HG3 PRO 17 - HA LYS+ 58 8.333% * 0.0817% (0.65 1.0 1.00 0.02 0.02) = 0.082%
HB2 LYS+ 69 - HA LYS+ 58 8.333% * 0.0677% (0.54 1.0 1.00 0.02 1.60) = 0.068%
QB GLU- 98 - HA LYS+ 58 8.333% * 0.0397% (0.32 1.0 1.00 0.02 0.02) = 0.040%
HB VAL 39 - HA LYS+ 58 8.333% * 0.0273% (0.22 1.0 1.00 0.02 0.02) = 0.027%
QB GLU- 89 - HA LYS+ 58 8.333% * 0.0221% (0.18 1.0 1.00 0.02 0.02) = 0.022%
HG2 LYS+ 32 - HA LYS+ 58 8.333% * 0.0221% (0.18 1.0 1.00 0.02 0.02) = 0.022%
QB GLU- 101 - HA LYS+ 58 8.333% * 0.0137% (0.11 1.0 1.00 0.02 0.02) = 0.014%
Peak 2240 (1.44, 4.38, 55.13 ppm):
7 chemical-shift based assignments, quality = 0.581, support = 7.83, residual support = 215.4:
O T HB3 LYS+ 58 - HA LYS+ 58 14.286% * 72.5413% (0.70 10.0 10.00 7.70 215.91) = 72.541% kept
O T HG2 LYS+ 58 - HA LYS+ 58 14.286% * 27.2369% (0.26 10.0 10.00 8.22 215.91) = 27.237% kept
HG13 ILE 9 - HA LYS+ 58 14.286% * 0.0726% (0.70 1.0 1.00 0.02 2.42) = 0.073%
HG2 ARG+ 78 - HA LYS+ 58 14.286% * 0.0711% (0.69 1.0 1.00 0.02 0.15) = 0.071%
QB ALA 13 - HA LYS+ 58 14.286% * 0.0353% (0.34 1.0 1.00 0.02 0.02) = 0.035%
HG12 ILE 79 - HA LYS+ 58 14.286% * 0.0248% (0.24 1.0 1.00 0.02 0.79) = 0.025%
HG3 LYS+ 66 - HA LYS+ 58 14.286% * 0.0181% (0.18 1.0 1.00 0.02 1.52) = 0.018%
Peak 2241 (1.58, 4.38, 55.13 ppm):
11 chemical-shift based assignments, quality = 0.581, support = 7.79, residual support = 185.2:
T QD LYS+ 58 - HA LYS+ 58 9.091% * 41.1632% (0.69 1.0 10.00 8.43 215.91) = 41.163% kept
T HB2 LEU 57 - HA LYS+ 58 9.091% * 36.4275% (0.61 1.0 10.00 7.72 148.96) = 36.427% kept
O T HB3 LYS+ 58 - HA LYS+ 58 9.091% * 19.4582% (0.33 10.0 10.00 7.70 215.91) = 19.458% kept
HG3 LYS+ 34 - HA LYS+ 58 9.091% * 1.7052% (0.70 1.0 1.00 0.82 0.45) = 1.705% kept
QB ARG+ 115 - HA LYS+ 58 9.091% * 0.7659% (0.65 1.0 1.00 0.40 0.02) = 0.766%
T HG2 ARG+ 47 - HA LYS+ 58 9.091% * 0.4053% (0.68 1.0 10.00 0.02 1.81) = 0.405%
QD LYS+ 69 - HA LYS+ 58 9.091% * 0.0238% (0.40 1.0 1.00 0.02 1.60) = 0.024%
HB3 GLN 49 - HA LYS+ 58 9.091% * 0.0188% (0.32 1.0 1.00 0.02 1.10) = 0.019%
QD LYS+ 66 - HA LYS+ 58 9.091% * 0.0173% (0.29 1.0 1.00 0.02 1.52) = 0.017%
HB3 LEU 37 - HA LYS+ 58 9.091% * 0.0083% (0.14 1.0 1.00 0.02 0.12) = 0.008%
HB3 LYS+ 69 - HA LYS+ 58 9.091% * 0.0065% (0.11 1.0 1.00 0.02 1.60) = 0.006%
Peak 2242 (1.86, 1.45, 31.84 ppm):
12 chemical-shift based assignments, quality = 0.718, support = 4.36, residual support = 98.5:
O T HB2 LYS+ 58 - HB3 LYS+ 58 8.333% * 44.6195% (0.80 10.0 10.00 7.15 215.91) = 44.620% kept
T QB GLU- 60 - HB3 LYS+ 58 8.333% * 40.9787% (0.77 1.0 10.00 1.92 3.58) = 40.979% kept
T HB2 LEU 50 - HB3 LYS+ 58 8.333% * 8.9090% (0.16 1.0 10.00 3.60 6.60) = 8.909% kept
HB2 LYS+ 69 - HB3 LYS+ 58 8.333% * 2.5953% (0.75 1.0 1.00 1.25 1.60) = 2.595% kept
HB VAL 82 - HB3 LYS+ 58 8.333% * 2.1946% (0.59 1.0 1.00 1.34 1.97) = 2.195% kept
QB LYS+ 32 - HB3 LYS+ 58 8.333% * 0.4649% (0.59 1.0 1.00 0.28 0.02) = 0.465%
T QB GLU- 101 - HB3 LYS+ 58 8.333% * 0.1252% (0.23 1.0 10.00 0.02 0.02) = 0.125%
HG3 PRO 17 - HB3 LYS+ 58 8.333% * 0.0344% (0.62 1.0 1.00 0.02 0.02) = 0.034%
QB GLU- 98 - HB3 LYS+ 58 8.333% * 0.0291% (0.52 1.0 1.00 0.02 0.02) = 0.029%
HB VAL 39 - HB3 LYS+ 58 8.333% * 0.0219% (0.39 1.0 1.00 0.02 0.02) = 0.022%
QB GLU- 89 - HB3 LYS+ 58 8.333% * 0.0185% (0.33 1.0 1.00 0.02 0.02) = 0.019%
HG3 GLU- 3 - HB3 LYS+ 58 8.333% * 0.0089% (0.16 1.0 1.00 0.02 0.02) = 0.009%
Peak 2243 (0.86, 1.45, 31.84 ppm):
13 chemical-shift based assignments, quality = 0.6, support = 2.17, residual support = 3.62:
T QD1 LEU 50 - HB3 LYS+ 58 7.692% * 26.4180% (0.77 10.00 2.38 6.60) = 26.418% kept
T QG2 THR 10 - HB3 LYS+ 58 7.692% * 21.1653% (0.61 10.00 4.11 4.77) = 21.165% kept
T QG2 ILE 9 - HB3 LYS+ 58 7.692% * 15.4986% (0.49 10.00 1.83 2.42) = 15.499% kept
T QD1 LEU 68 - HB3 LYS+ 58 7.692% * 10.3626% (0.77 10.00 0.78 0.39) = 10.363% kept
T QD1 ILE 9 - HB3 LYS+ 58 7.692% * 10.2928% (0.59 10.00 1.02 2.42) = 10.293% kept
T QG2 ILE 79 - HB3 LYS+ 58 7.692% * 6.2088% (0.25 10.00 1.44 0.79) = 6.209% kept
T HG LEU 71 - HB3 LYS+ 58 7.692% * 4.9614% (0.16 10.00 1.80 2.65) = 4.961% kept
T QD1 LEU 7 - HB3 LYS+ 58 7.692% * 4.6244% (0.62 10.00 0.43 0.36) = 4.624% kept
QD2 LEU 37 - HB3 LYS+ 58 7.692% * 0.4161% (0.79 1.00 0.30 0.12) = 0.416%
QG1 VAL 84 - HB3 LYS+ 58 7.692% * 0.0181% (0.52 1.00 0.02 0.02) = 0.018%
QG2 VAL 39 - HB3 LYS+ 58 7.692% * 0.0158% (0.46 1.00 0.02 0.02) = 0.016%
QG2 VAL 84 - HB3 LYS+ 58 7.692% * 0.0095% (0.28 1.00 0.02 0.02) = 0.010%
QG1 VAL 114 - HB3 LYS+ 58 7.692% * 0.0086% (0.25 1.00 0.02 0.02) = 0.009%
Peak 2244 (1.44, 1.86, 31.84 ppm):
7 chemical-shift based assignments, quality = 0.67, support = 7.12, residual support = 215.4:
O T HB3 LYS+ 58 - HB2 LYS+ 58 14.286% * 72.5413% (0.81 10.0 10.00 7.15 215.91) = 72.541% kept
O HG2 LYS+ 58 - HB2 LYS+ 58 14.286% * 27.2369% (0.30 10.0 1.00 7.11 215.91) = 27.237% kept
HG13 ILE 9 - HB2 LYS+ 58 14.286% * 0.0726% (0.81 1.0 1.00 0.02 2.42) = 0.073%
HG2 ARG+ 78 - HB2 LYS+ 58 14.286% * 0.0711% (0.79 1.0 1.00 0.02 0.15) = 0.071%
QB ALA 13 - HB2 LYS+ 58 14.286% * 0.0353% (0.39 1.0 1.00 0.02 0.02) = 0.035%
HG12 ILE 79 - HB2 LYS+ 58 14.286% * 0.0248% (0.28 1.0 1.00 0.02 0.79) = 0.025%
HG3 LYS+ 66 - HB2 LYS+ 58 14.286% * 0.0181% (0.20 1.0 1.00 0.02 1.52) = 0.018%
Peak 2245 (4.38, 1.86, 31.84 ppm):
8 chemical-shift based assignments, quality = 0.655, support = 8.18, residual support = 184.7:
O T HA LYS+ 58 - HB2 LYS+ 58 12.500% * 77.3843% (0.78 10.0 10.00 8.84 215.91) = 77.384% kept
T HA1 GLY 59 - HB2 LYS+ 58 12.500% * 22.2945% (0.23 1.0 10.00 5.98 79.12) = 22.294% kept
HA ARG+ 110 - HB2 LYS+ 58 12.500% * 0.0802% (0.81 1.0 1.00 0.02 0.02) = 0.080%
HA ASP- 30 - HB2 LYS+ 58 12.500% * 0.0719% (0.73 1.0 1.00 0.02 0.02) = 0.072%
HA ASP- 70 - HB2 LYS+ 58 12.500% * 0.0670% (0.68 1.0 1.00 0.02 4.38) = 0.067%
HA VAL 4 - HB2 LYS+ 58 12.500% * 0.0551% (0.56 1.0 1.00 0.02 0.17) = 0.055%
HA GLN 56 - HB2 LYS+ 58 12.500% * 0.0247% (0.25 1.0 1.00 0.02 5.29) = 0.025%
HB2 SER 67 - HB2 LYS+ 58 12.500% * 0.0223% (0.23 1.0 1.00 0.02 1.07) = 0.022%
Peak 2246 (4.38, 1.45, 31.84 ppm):
9 chemical-shift based assignments, quality = 0.743, support = 6.89, residual support = 186.4:
O T HA LYS+ 58 - HB3 LYS+ 58 11.111% * 84.7840% (0.81 10.0 10.00 7.70 215.91) = 84.784% kept
HA ASP- 70 - HB3 LYS+ 58 11.111% * 4.3104% (0.52 1.0 1.00 1.57 4.38) = 4.310% kept
HA1 GLY 59 - HB3 LYS+ 58 11.111% * 3.8542% (0.12 1.0 1.00 5.88 79.12) = 3.854% kept
HB2 SER 67 - HB3 LYS+ 58 11.111% * 1.9556% (0.36 1.0 1.00 1.03 1.07) = 1.956% kept
HA VAL 4 - HB3 LYS+ 58 11.111% * 1.9011% (0.70 1.0 1.00 0.52 0.17) = 1.901% kept
HA GLN 56 - HB3 LYS+ 58 11.111% * 1.5874% (0.14 1.0 1.00 2.13 5.29) = 1.587% kept
HA ASP- 30 - HB3 LYS+ 58 11.111% * 1.3379% (0.59 1.0 1.00 0.43 0.02) = 1.338% kept
T HA ALA 65 - HB3 LYS+ 58 11.111% * 0.1892% (0.18 1.0 10.00 0.02 0.02) = 0.189%
HA ARG+ 110 - HB3 LYS+ 58 11.111% * 0.0804% (0.77 1.0 1.00 0.02 0.02) = 0.080%
Peak 2247 (4.38, 1.42, 23.75 ppm):
9 chemical-shift based assignments, quality = 0.904, support = 7.74, residual support = 201.9:
O T HA LYS+ 58 - HG2 LYS+ 58 11.111% * 92.3879% (0.94 10.0 10.00 8.22 215.91) = 92.388% kept
HA1 GLY 59 - HG2 LYS+ 58 11.111% * 2.8776% (0.15 1.0 1.00 4.03 79.12) = 2.878% kept
HA ASP- 70 - HG2 LYS+ 58 11.111% * 2.6647% (0.61 1.0 1.00 0.89 4.38) = 2.665% kept
HA ARG+ 110 - HG2 LYS+ 58 11.111% * 1.1651% (0.90 1.0 1.00 0.27 0.02) = 1.165% kept
HB2 SER 67 - HG2 LYS+ 58 11.111% * 0.5348% (0.42 1.0 1.00 0.26 1.07) = 0.535%
T HA ALA 65 - HG2 LYS+ 58 11.111% * 0.2061% (0.21 1.0 10.00 0.02 0.02) = 0.206%
HA VAL 4 - HG2 LYS+ 58 11.111% * 0.0803% (0.82 1.0 1.00 0.02 0.17) = 0.080%
HA ASP- 30 - HG2 LYS+ 58 11.111% * 0.0672% (0.69 1.0 1.00 0.02 0.02) = 0.067%
HA GLN 56 - HG2 LYS+ 58 11.111% * 0.0162% (0.17 1.0 1.00 0.02 5.29) = 0.016%
Peak 2248 (1.57, 1.33, 23.75 ppm):
12 chemical-shift based assignments, quality = 0.591, support = 5.46, residual support = 202.4:
O T QD LYS+ 58 - HG3 LYS+ 58 8.333% * 50.4425% (0.69 10.0 10.00 5.81 215.91) = 50.442% kept
O HB3 LYS+ 58 - HG3 LYS+ 58 8.333% * 35.7001% (0.49 10.0 1.00 5.25 215.91) = 35.700% kept
HB2 LEU 57 - HG3 LYS+ 58 8.333% * 10.9746% (0.50 1.0 1.00 6.01 148.96) = 10.975% kept
T HG2 ARG+ 47 - HG3 LYS+ 58 8.333% * 2.4288% (0.65 1.0 10.00 0.10 1.81) = 2.429% kept
T HD3 LYS+ 20 - HG3 LYS+ 58 8.333% * 0.2144% (0.29 1.0 10.00 0.02 0.12) = 0.214%
QD LYS+ 69 - HG3 LYS+ 58 8.333% * 0.0623% (0.85 1.0 1.00 0.02 1.60) = 0.062%
HG3 LYS+ 34 - HG3 LYS+ 58 8.333% * 0.0623% (0.85 1.0 1.00 0.02 0.45) = 0.062%
QB ARG+ 115 - HG3 LYS+ 58 8.333% * 0.0421% (0.57 1.0 1.00 0.02 0.02) = 0.042%
HB3 LYS+ 69 - HG3 LYS+ 58 8.333% * 0.0286% (0.39 1.0 1.00 0.02 1.60) = 0.029%
HG LEU 61 - HG3 LYS+ 58 8.333% * 0.0214% (0.29 1.0 1.00 0.02 0.02) = 0.021%
HB3 GLN 49 - HG3 LYS+ 58 8.333% * 0.0122% (0.17 1.0 1.00 0.02 1.10) = 0.012%
QD LYS+ 66 - HG3 LYS+ 58 8.333% * 0.0107% (0.15 1.0 1.00 0.02 1.52) = 0.011%
Peak 2249 (1.86, 1.33, 23.75 ppm):
12 chemical-shift based assignments, quality = 0.925, support = 6.63, residual support = 197.7:
O HB2 LYS+ 58 - HG3 LYS+ 58 8.333% * 91.4556% (0.94 10.0 7.16 215.91) = 91.456% kept
QB GLU- 60 - HG3 LYS+ 58 8.333% * 5.2305% (0.90 1.0 1.20 3.58) = 5.231% kept
HB VAL 82 - HG3 LYS+ 58 8.333% * 2.8864% (0.69 1.0 0.86 1.97) = 2.886% kept
HB2 LYS+ 69 - HG3 LYS+ 58 8.333% * 0.0852% (0.87 1.0 0.02 1.60) = 0.085%
HG3 PRO 17 - HG3 LYS+ 58 8.333% * 0.0705% (0.72 1.0 0.02 0.02) = 0.071%
QB LYS+ 32 - HG3 LYS+ 58 8.333% * 0.0670% (0.69 1.0 0.02 0.02) = 0.067%
QB GLU- 98 - HG3 LYS+ 58 8.333% * 0.0597% (0.61 1.0 0.02 0.02) = 0.060%
HB VAL 39 - HG3 LYS+ 58 8.333% * 0.0449% (0.46 1.0 0.02 0.02) = 0.045%
QB GLU- 89 - HG3 LYS+ 58 8.333% * 0.0379% (0.39 1.0 0.02 0.02) = 0.038%
QB GLU- 101 - HG3 LYS+ 58 8.333% * 0.0257% (0.26 1.0 0.02 0.02) = 0.026%
HG3 GLU- 3 - HG3 LYS+ 58 8.333% * 0.0183% (0.19 1.0 0.02 0.02) = 0.018%
HB2 LEU 50 - HG3 LYS+ 58 8.333% * 0.0183% (0.19 1.0 0.02 6.60) = 0.018%
Peak 2250 (2.94, 1.33, 23.75 ppm):
10 chemical-shift based assignments, quality = 0.924, support = 3.63, residual support = 203.4:
O HE3 LYS+ 58 - HG3 LYS+ 58 10.000% * 92.8538% (0.93 10.0 3.81 215.91) = 92.854% kept
HB2 PHE 51 - HG3 LYS+ 58 10.000% * 6.7215% (0.93 1.0 1.45 43.03) = 6.722% kept
HE2 LYS+ 33 - HG3 LYS+ 58 10.000% * 0.0929% (0.93 1.0 0.02 1.38) = 0.093%
HB3 TYR 107 - HG3 LYS+ 58 10.000% * 0.0914% (0.91 1.0 0.02 0.02) = 0.091%
HG2 MET 26 - HG3 LYS+ 58 10.000% * 0.0791% (0.79 1.0 0.02 0.55) = 0.079%
HB2 ASP- 55 - HG3 LYS+ 58 10.000% * 0.0688% (0.69 1.0 0.02 0.02) = 0.069%
HB3 PHE 16 - HG3 LYS+ 58 10.000% * 0.0292% (0.29 1.0 0.02 0.02) = 0.029%
HB2 ASP- 30 - HG3 LYS+ 58 10.000% * 0.0211% (0.21 1.0 0.02 0.02) = 0.021%
HB2 ASP- 70 - HG3 LYS+ 58 10.000% * 0.0211% (0.21 1.0 0.02 4.38) = 0.021%
HB2 ASP- 63 - HG3 LYS+ 58 10.000% * 0.0211% (0.21 1.0 0.02 0.02) = 0.021%
Peak 2251 (2.98, 1.33, 23.75 ppm):
9 chemical-shift based assignments, quality = 0.549, support = 0.828, residual support = 32.5:
T HB2 ASP- 52 - HG3 LYS+ 58 11.111% * 93.7329% (0.57 10.00 0.83 32.97) = 93.733% kept
HB2 PHE 51 - HG3 LYS+ 58 11.111% * 3.6638% (0.13 1.00 1.45 43.03) = 3.664% kept
T HD3 ARG+ 47 - HG3 LYS+ 58 11.111% * 1.5375% (0.39 10.00 0.02 1.81) = 1.537% kept
HB3 PHE 91 - HG3 LYS+ 58 11.111% * 0.3707% (0.94 1.00 0.02 1.10) = 0.371%
HE2 LYS+ 32 - HG3 LYS+ 58 11.111% * 0.3354% (0.85 1.00 0.02 0.02) = 0.335%
HB2 ASP- 55 - HG3 LYS+ 58 11.111% * 0.1404% (0.36 1.00 0.02 0.02) = 0.140%
HG2 MET 26 - HG3 LYS+ 58 11.111% * 0.1040% (0.26 1.00 0.02 0.55) = 0.104%
HB3 TYR 107 - HG3 LYS+ 58 11.111% * 0.0577% (0.15 1.00 0.02 0.02) = 0.058%
HB2 TYR 100 - HG3 LYS+ 58 11.111% * 0.0577% (0.15 1.00 0.02 0.02) = 0.058%
Peak 2252 (4.38, 1.33, 23.75 ppm):
9 chemical-shift based assignments, quality = 0.915, support = 7.78, residual support = 208.3:
O HA LYS+ 58 - HG3 LYS+ 58 11.111% * 95.2768% (0.94 10.0 8.00 215.91) = 95.277% kept
HA1 GLY 59 - HG3 LYS+ 58 11.111% * 3.3165% (0.15 1.0 4.50 79.12) = 3.317% kept
HA ARG+ 110 - HG3 LYS+ 58 11.111% * 1.1120% (0.90 1.0 0.25 0.02) = 1.112% kept
HA VAL 4 - HG3 LYS+ 58 11.111% * 0.0828% (0.82 1.0 0.02 0.17) = 0.083%
HA ASP- 30 - HG3 LYS+ 58 11.111% * 0.0693% (0.69 1.0 0.02 0.02) = 0.069%
HA ASP- 70 - HG3 LYS+ 58 11.111% * 0.0618% (0.61 1.0 0.02 4.38) = 0.062%
HB2 SER 67 - HG3 LYS+ 58 11.111% * 0.0428% (0.42 1.0 0.02 1.07) = 0.043%
HA ALA 65 - HG3 LYS+ 58 11.111% * 0.0213% (0.21 1.0 0.02 0.02) = 0.021%
HA GLN 56 - HG3 LYS+ 58 11.111% * 0.0167% (0.17 1.0 0.02 5.29) = 0.017%
Peak 2253 (4.37, 1.58, 27.63 ppm):
14 chemical-shift based assignments, quality = 0.837, support = 7.62, residual support = 193.3:
T HA LYS+ 58 - QD LYS+ 58 7.143% * 89.4800% (0.87 10.00 8.43 215.91) = 89.480% kept
HB2 SER 67 - QD LYS+ 58 7.143% * 3.5111% (0.56 1.00 1.22 1.07) = 3.511% kept
HA ASP- 70 - HG2 ARG+ 47 7.143% * 2.1083% (0.40 1.00 1.02 0.36) = 2.108% kept
HA ASP- 70 - QD LYS+ 58 7.143% * 1.3870% (0.45 1.00 0.60 4.38) = 1.387% kept
HA VAL 4 - QD LYS+ 58 7.143% * 1.2725% (0.89 1.00 0.28 0.17) = 1.272% kept
HA ARG+ 110 - QD LYS+ 58 7.143% * 1.0699% (0.77 1.00 0.27 0.02) = 1.070% kept
T HA LYS+ 58 - HG2 ARG+ 47 7.143% * 0.8038% (0.79 10.00 0.02 1.81) = 0.804%
HA VAL 4 - HG2 ARG+ 47 7.143% * 0.0820% (0.80 1.00 0.02 0.02) = 0.082%
HA ARG+ 110 - HG2 ARG+ 47 7.143% * 0.0710% (0.69 1.00 0.02 0.02) = 0.071%
HA ASP- 30 - QD LYS+ 58 7.143% * 0.0536% (0.52 1.00 0.02 0.02) = 0.054%
HB2 SER 67 - HG2 ARG+ 47 7.143% * 0.0515% (0.50 1.00 0.02 0.02) = 0.052%
HA ASP- 30 - HG2 ARG+ 47 7.143% * 0.0481% (0.47 1.00 0.02 0.02) = 0.048%
HA ALA 65 - QD LYS+ 58 7.143% * 0.0323% (0.32 1.00 0.02 0.02) = 0.032%
HA ALA 65 - HG2 ARG+ 47 7.143% * 0.0290% (0.28 1.00 0.02 0.02) = 0.029%
Peak 2254 (4.37, 2.94, 41.54 ppm):
9 chemical-shift based assignments, quality = 0.345, support = 5.46, residual support = 197.4:
T HA LYS+ 58 - HE3 LYS+ 58 11.111% * 91.4041% (0.36 10.00 5.89 215.91) = 91.404% kept
HB2 SER 67 - HE3 LYS+ 58 11.111% * 4.2943% (0.36 1.00 0.94 1.07) = 4.294% kept
HA ALA 65 - HE3 LYS+ 58 11.111% * 1.8687% (0.23 1.00 0.62 0.02) = 1.869% kept
HA LYS+ 66 - HE3 LYS+ 58 11.111% * 1.4418% (0.07 1.00 1.64 1.52) = 1.442% kept
T HA ASP- 30 - HE3 LYS+ 58 11.111% * 0.4284% (0.17 10.00 0.02 0.02) = 0.428%
T HA ASP- 70 - HE3 LYS+ 58 11.111% * 0.3523% (0.14 10.00 0.02 4.38) = 0.352%
HA VAL 4 - HE3 LYS+ 58 11.111% * 0.1139% (0.44 1.00 0.02 0.17) = 0.114%
HA ARG+ 110 - HE3 LYS+ 58 11.111% * 0.0738% (0.29 1.00 0.02 0.02) = 0.074%
HA ASN 29 - HE3 LYS+ 58 11.111% * 0.0226% (0.09 1.00 0.02 0.02) = 0.023%
Peak 2255 (4.37, 3.02, 41.54 ppm):
14 chemical-shift based assignments, quality = 0.4, support = 6.53, residual support = 206.3:
T HA LYS+ 58 - HE2 LYS+ 58 7.143% * 94.8016% (0.42 10.00 6.83 215.91) = 94.802% kept
T HA LYS+ 58 - HB2 ASP- 52 7.143% * 4.7831% (0.04 10.00 1.12 32.97) = 4.783% kept
HA VAL 4 - HE2 LYS+ 58 7.143% * 0.0967% (0.43 1.00 0.02 0.17) = 0.097%
HA ARG+ 110 - HE2 LYS+ 58 7.143% * 0.0837% (0.37 1.00 0.02 0.02) = 0.084%
HB2 SER 67 - HE2 LYS+ 58 7.143% * 0.0608% (0.27 1.00 0.02 1.07) = 0.061%
HA ASP- 30 - HE2 LYS+ 58 7.143% * 0.0567% (0.25 1.00 0.02 0.02) = 0.057%
HA ASP- 70 - HE2 LYS+ 58 7.143% * 0.0488% (0.22 1.00 0.02 4.38) = 0.049%
HA ALA 65 - HE2 LYS+ 58 7.143% * 0.0342% (0.15 1.00 0.02 0.02) = 0.034%
HA VAL 4 - HB2 ASP- 52 7.143% * 0.0087% (0.04 1.00 0.02 0.02) = 0.009%
HA ARG+ 110 - HB2 ASP- 52 7.143% * 0.0076% (0.03 1.00 0.02 0.02) = 0.008%
HB2 SER 67 - HB2 ASP- 52 7.143% * 0.0055% (0.02 1.00 0.02 0.02) = 0.005%
HA ASP- 30 - HB2 ASP- 52 7.143% * 0.0051% (0.02 1.00 0.02 0.02) = 0.005%
HA ASP- 70 - HB2 ASP- 52 7.143% * 0.0044% (0.02 1.00 0.02 0.02) = 0.004%
HA ALA 65 - HB2 ASP- 52 7.143% * 0.0031% (0.01 1.00 0.02 0.02) = 0.003%
Peak 2256 (3.02, 2.94, 41.54 ppm):
3 chemical-shift based assignments, quality = 0.439, support = 4.12, residual support = 215.8:
O T HE2 LYS+ 58 - HE3 LYS+ 58 33.333% * 99.9310% (0.44 10.0 10.00 4.12 215.91) = 99.931% kept
HB2 TYR 100 - HE3 LYS+ 58 33.333% * 0.0491% (0.22 1.0 1.00 0.02 0.02) = 0.049%
HD3 ARG+ 47 - HE3 LYS+ 58 33.333% * 0.0200% (0.09 1.0 1.00 0.02 1.81) = 0.020%
Peak 2257 (2.94, 3.02, 41.54 ppm):
20 chemical-shift based assignments, quality = 0.432, support = 4.1, residual support = 214.6:
O T HE3 LYS+ 58 - HE2 LYS+ 58 5.000% * 99.3870% (0.43 10.0 10.00 4.12 215.91) = 99.387% kept
HE2 LYS+ 33 - HE2 LYS+ 58 5.000% * 0.0994% (0.43 1.0 1.00 0.02 1.38) = 0.099%
HB2 PHE 51 - HE2 LYS+ 58 5.000% * 0.0994% (0.43 1.0 1.00 0.02 43.03) = 0.099%
HB3 TYR 107 - HE2 LYS+ 58 5.000% * 0.0979% (0.43 1.0 1.00 0.02 0.02) = 0.098%
HG2 MET 26 - HE2 LYS+ 58 5.000% * 0.0847% (0.37 1.0 1.00 0.02 0.55) = 0.085%
HB2 ASP- 55 - HE2 LYS+ 58 5.000% * 0.0736% (0.32 1.0 1.00 0.02 0.02) = 0.074%
HB3 PHE 16 - HE2 LYS+ 58 5.000% * 0.0313% (0.14 1.0 1.00 0.02 0.02) = 0.031%
HB2 ASP- 30 - HE2 LYS+ 58 5.000% * 0.0226% (0.10 1.0 1.00 0.02 0.02) = 0.023%
HB2 ASP- 70 - HE2 LYS+ 58 5.000% * 0.0226% (0.10 1.0 1.00 0.02 4.38) = 0.023%
HB2 ASP- 63 - HE2 LYS+ 58 5.000% * 0.0226% (0.10 1.0 1.00 0.02 0.02) = 0.023%
HE3 LYS+ 58 - HB2 ASP- 52 5.000% * 0.0090% (0.04 1.0 1.00 0.02 32.97) = 0.009%
HE2 LYS+ 33 - HB2 ASP- 52 5.000% * 0.0090% (0.04 1.0 1.00 0.02 0.02) = 0.009%
HB2 PHE 51 - HB2 ASP- 52 5.000% * 0.0090% (0.04 1.0 1.00 0.02 30.62) = 0.009%
HB3 TYR 107 - HB2 ASP- 52 5.000% * 0.0088% (0.04 1.0 1.00 0.02 0.02) = 0.009%
HG2 MET 26 - HB2 ASP- 52 5.000% * 0.0077% (0.03 1.0 1.00 0.02 0.02) = 0.008%
HB2 ASP- 55 - HB2 ASP- 52 5.000% * 0.0067% (0.03 1.0 1.00 0.02 0.18) = 0.007%
HB3 PHE 16 - HB2 ASP- 52 5.000% * 0.0028% (0.01 1.0 1.00 0.02 0.02) = 0.003%
HB2 ASP- 30 - HB2 ASP- 52 5.000% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.002%
HB2 ASP- 63 - HB2 ASP- 52 5.000% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.002%
HB2 ASP- 70 - HB2 ASP- 52 5.000% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.002%
Peak 2258 (1.86, 3.02, 41.54 ppm):
24 chemical-shift based assignments, quality = 0.425, support = 5.3, residual support = 182.4:
HB2 LYS+ 58 - HE2 LYS+ 58 4.167% * 84.2644% (0.44 6.16 215.91) = 84.264% kept
QB GLU- 60 - HE2 LYS+ 58 4.167% * 11.7003% (0.42 0.90 3.58) = 11.700% kept
HB VAL 82 - HE2 LYS+ 58 4.167% * 1.7060% (0.32 0.17 1.97) = 1.706% kept
HB2 LYS+ 58 - HB2 ASP- 52 4.167% * 0.8941% (0.04 0.72 32.97) = 0.894%
HB2 LYS+ 69 - HE2 LYS+ 58 4.167% * 0.2547% (0.41 0.02 1.60) = 0.255%
HG3 PRO 17 - HE2 LYS+ 58 4.167% * 0.2109% (0.34 0.02 0.02) = 0.211%
QB LYS+ 32 - HE2 LYS+ 58 4.167% * 0.2004% (0.32 0.02 0.02) = 0.200%
QB GLU- 98 - HE2 LYS+ 58 4.167% * 0.1785% (0.29 0.02 0.02) = 0.178%
HB VAL 39 - HE2 LYS+ 58 4.167% * 0.1343% (0.22 0.02 0.02) = 0.134%
QB GLU- 89 - HE2 LYS+ 58 4.167% * 0.1134% (0.18 0.02 0.02) = 0.113%
QB GLU- 101 - HE2 LYS+ 58 4.167% * 0.0767% (0.12 0.02 0.02) = 0.077%
HG3 GLU- 3 - HE2 LYS+ 58 4.167% * 0.0546% (0.09 0.02 0.02) = 0.055%
HB2 LEU 50 - HE2 LYS+ 58 4.167% * 0.0546% (0.09 0.02 6.60) = 0.055%
QB GLU- 60 - HB2 ASP- 52 4.167% * 0.0236% (0.04 0.02 0.02) = 0.024%
HB2 LYS+ 69 - HB2 ASP- 52 4.167% * 0.0230% (0.04 0.02 0.02) = 0.023%
HG3 PRO 17 - HB2 ASP- 52 4.167% * 0.0191% (0.03 0.02 0.02) = 0.019%
QB LYS+ 32 - HB2 ASP- 52 4.167% * 0.0181% (0.03 0.02 0.02) = 0.018%
HB VAL 82 - HB2 ASP- 52 4.167% * 0.0181% (0.03 0.02 0.02) = 0.018%
QB GLU- 98 - HB2 ASP- 52 4.167% * 0.0161% (0.03 0.02 0.02) = 0.016%
HB VAL 39 - HB2 ASP- 52 4.167% * 0.0121% (0.02 0.02 0.02) = 0.012%
QB GLU- 89 - HB2 ASP- 52 4.167% * 0.0102% (0.02 0.02 0.02) = 0.010%
QB GLU- 101 - HB2 ASP- 52 4.167% * 0.0069% (0.01 0.02 0.02) = 0.007%
HG3 GLU- 3 - HB2 ASP- 52 4.167% * 0.0049% (0.01 0.02 0.02) = 0.005%
HB2 LEU 50 - HB2 ASP- 52 4.167% * 0.0049% (0.01 0.02 3.18) = 0.005%
Peak 2259 (1.57, 3.02, 41.54 ppm):
24 chemical-shift based assignments, quality = 0.288, support = 5.45, residual support = 192.6:
O QD LYS+ 58 - HE2 LYS+ 58 4.167% * 65.1816% (0.32 10.0 1.00 5.66 215.91) = 65.182% kept
HB3 LYS+ 58 - HE2 LYS+ 58 4.167% * 15.0109% (0.23 1.0 1.00 6.51 215.91) = 15.011% kept
HB2 LEU 57 - HE2 LYS+ 58 4.167% * 13.0130% (0.23 1.0 1.00 5.51 148.96) = 13.013% kept
HG2 ARG+ 47 - HE2 LYS+ 58 4.167% * 4.4536% (0.30 1.0 1.00 1.44 1.81) = 4.454% kept
T HG3 LYS+ 34 - HE2 LYS+ 58 4.167% * 0.8050% (0.40 1.0 10.00 0.02 0.45) = 0.805%
HB3 LYS+ 58 - HB2 ASP- 52 4.167% * 0.6484% (0.02 1.0 1.00 3.11 32.97) = 0.648%
T QB ARG+ 115 - HE2 LYS+ 58 4.167% * 0.5444% (0.27 1.0 10.00 0.02 0.02) = 0.544%
QD LYS+ 69 - HE2 LYS+ 58 4.167% * 0.0805% (0.40 1.0 1.00 0.02 1.60) = 0.081%
T HG2 ARG+ 47 - HB2 ASP- 52 4.167% * 0.0557% (0.03 1.0 10.00 0.02 1.47) = 0.056%
T QB ARG+ 115 - HB2 ASP- 52 4.167% * 0.0492% (0.02 1.0 10.00 0.02 0.02) = 0.049%
HB3 LYS+ 69 - HE2 LYS+ 58 4.167% * 0.0369% (0.18 1.0 1.00 0.02 1.60) = 0.037%
HD3 LYS+ 20 - HE2 LYS+ 58 4.167% * 0.0277% (0.14 1.0 1.00 0.02 0.12) = 0.028%
HG LEU 61 - HE2 LYS+ 58 4.167% * 0.0277% (0.14 1.0 1.00 0.02 0.02) = 0.028%
HB3 GLN 49 - HE2 LYS+ 58 4.167% * 0.0157% (0.08 1.0 1.00 0.02 1.10) = 0.016%
QD LYS+ 66 - HE2 LYS+ 58 4.167% * 0.0139% (0.07 1.0 1.00 0.02 1.52) = 0.014%
QD LYS+ 69 - HB2 ASP- 52 4.167% * 0.0073% (0.04 1.0 1.00 0.02 0.02) = 0.007%
HG3 LYS+ 34 - HB2 ASP- 52 4.167% * 0.0073% (0.04 1.0 1.00 0.02 0.02) = 0.007%
QD LYS+ 58 - HB2 ASP- 52 4.167% * 0.0059% (0.03 1.0 1.00 0.02 32.97) = 0.006%
HB2 LEU 57 - HB2 ASP- 52 4.167% * 0.0043% (0.02 1.0 1.00 0.02 21.33) = 0.004%
HB3 LYS+ 69 - HB2 ASP- 52 4.167% * 0.0033% (0.02 1.0 1.00 0.02 0.02) = 0.003%
HD3 LYS+ 20 - HB2 ASP- 52 4.167% * 0.0025% (0.01 1.0 1.00 0.02 0.02) = 0.003%
HG LEU 61 - HB2 ASP- 52 4.167% * 0.0025% (0.01 1.0 1.00 0.02 0.02) = 0.003%
HB3 GLN 49 - HB2 ASP- 52 4.167% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.001%
QD LYS+ 66 - HB2 ASP- 52 4.167% * 0.0013% (0.01 1.0 1.00 0.02 0.14) = 0.001%
Peak 2260 (1.44, 3.02, 41.54 ppm):
14 chemical-shift based assignments, quality = 0.291, support = 5.68, residual support = 204.4:
O HG2 LYS+ 58 - HE2 LYS+ 58 7.143% * 50.5623% (0.17 10.0 5.47 215.91) = 50.562% kept
HB3 LYS+ 58 - HE2 LYS+ 58 7.143% * 43.8193% (0.44 1.0 6.51 215.91) = 43.819% kept
HG2 ARG+ 78 - HE2 LYS+ 58 7.143% * 2.6644% (0.43 1.0 0.40 0.15) = 2.664% kept
HB3 LYS+ 58 - HB2 ASP- 52 7.143% * 1.8928% (0.04 1.0 3.11 32.97) = 1.893% kept
HG3 LYS+ 66 - HE2 LYS+ 58 7.143% * 0.7732% (0.11 1.0 0.46 1.52) = 0.773%
HG13 ILE 9 - HE2 LYS+ 58 7.143% * 0.1347% (0.44 1.0 0.02 2.42) = 0.135%
QB ALA 13 - HE2 LYS+ 58 7.143% * 0.0656% (0.22 1.0 0.02 0.02) = 0.066%
HG12 ILE 79 - HE2 LYS+ 58 7.143% * 0.0460% (0.15 1.0 0.02 0.79) = 0.046%
HG13 ILE 9 - HB2 ASP- 52 7.143% * 0.0122% (0.04 1.0 0.02 0.02) = 0.012%
HG2 ARG+ 78 - HB2 ASP- 52 7.143% * 0.0119% (0.04 1.0 0.02 0.98) = 0.012%
QB ALA 13 - HB2 ASP- 52 7.143% * 0.0059% (0.02 1.0 0.02 0.02) = 0.006%
HG2 LYS+ 58 - HB2 ASP- 52 7.143% * 0.0046% (0.02 1.0 0.02 32.97) = 0.005%
HG12 ILE 79 - HB2 ASP- 52 7.143% * 0.0042% (0.01 1.0 0.02 0.11) = 0.004%
HG3 LYS+ 66 - HB2 ASP- 52 7.143% * 0.0030% (0.01 1.0 0.02 0.14) = 0.003%
Peak 2261 (1.33, 3.02, 41.54 ppm):
26 chemical-shift based assignments, quality = 0.406, support = 5.55, residual support = 211.4:
O HG3 LYS+ 58 - HE2 LYS+ 58 3.846% * 84.0107% (0.44 10.0 5.52 215.91) = 84.011% kept
HB3 LYS+ 58 - HE2 LYS+ 58 3.846% * 13.8933% (0.23 1.0 6.51 215.91) = 13.893% kept
QG2 THR 10 - HE2 LYS+ 58 3.846% * 1.0453% (0.15 1.0 0.74 4.77) = 1.045% kept
HB3 LYS+ 58 - HB2 ASP- 52 3.846% * 0.6001% (0.02 1.0 3.11 32.97) = 0.600%
HG2 LYS+ 20 - HE2 LYS+ 58 3.846% * 0.0833% (0.44 1.0 0.02 0.12) = 0.083%
HB3 LEU 35 - HE2 LYS+ 58 3.846% * 0.0702% (0.37 1.0 0.02 0.02) = 0.070%
QG LYS+ 120 - HE2 LYS+ 58 3.846% * 0.0702% (0.37 1.0 0.02 0.02) = 0.070%
HB3 LYS+ 21 - HE2 LYS+ 58 3.846% * 0.0442% (0.23 1.0 0.02 0.02) = 0.044%
HB2 LYS+ 20 - HE2 LYS+ 58 3.846% * 0.0377% (0.20 1.0 0.02 0.12) = 0.038%
HB3 LEU 28 - HE2 LYS+ 58 3.846% * 0.0377% (0.20 1.0 0.02 0.02) = 0.038%
HG12 ILE 48 - HE2 LYS+ 58 3.846% * 0.0166% (0.09 1.0 0.02 1.60) = 0.017%
QG LYS+ 109 - HE2 LYS+ 58 3.846% * 0.0147% (0.08 1.0 0.02 0.02) = 0.015%
QG LYS+ 92 - HE2 LYS+ 58 3.846% * 0.0147% (0.08 1.0 0.02 0.02) = 0.015%
HG3 ARG+ 47 - HE2 LYS+ 58 3.846% * 0.0147% (0.08 1.0 0.02 1.81) = 0.015%
HG3 LYS+ 58 - HB2 ASP- 52 3.846% * 0.0076% (0.04 1.0 0.02 32.97) = 0.008%
HG2 LYS+ 20 - HB2 ASP- 52 3.846% * 0.0075% (0.04 1.0 0.02 0.02) = 0.008%
QG LYS+ 120 - HB2 ASP- 52 3.846% * 0.0063% (0.03 1.0 0.02 0.02) = 0.006%
HB3 LEU 35 - HB2 ASP- 52 3.846% * 0.0063% (0.03 1.0 0.02 0.02) = 0.006%
HB3 LYS+ 21 - HB2 ASP- 52 3.846% * 0.0040% (0.02 1.0 0.02 0.02) = 0.004%
HB3 LEU 28 - HB2 ASP- 52 3.846% * 0.0034% (0.02 1.0 0.02 0.02) = 0.003%
HB2 LYS+ 20 - HB2 ASP- 52 3.846% * 0.0034% (0.02 1.0 0.02 0.02) = 0.003%
QG2 THR 10 - HB2 ASP- 52 3.846% * 0.0025% (0.01 1.0 0.02 0.73) = 0.003%
HG12 ILE 48 - HB2 ASP- 52 3.846% * 0.0015% (0.01 1.0 0.02 0.02) = 0.002%
HG3 ARG+ 47 - HB2 ASP- 52 3.846% * 0.0013% (0.01 1.0 0.02 1.47) = 0.001%
QG LYS+ 92 - HB2 ASP- 52 3.846% * 0.0013% (0.01 1.0 0.02 0.02) = 0.001%
QG LYS+ 109 - HB2 ASP- 52 3.846% * 0.0013% (0.01 1.0 0.02 0.02) = 0.001%
Peak 2262 (1.85, 1.58, 27.63 ppm):
22 chemical-shift based assignments, quality = 0.753, support = 5.74, residual support = 167.0:
O HB2 LYS+ 58 - QD LYS+ 58 4.545% * 76.6850% (0.80 10.0 7.01 215.91) = 76.685% kept
QB GLU- 60 - QD LYS+ 58 4.545% * 6.0168% (0.56 1.0 2.24 3.58) = 6.017% kept
HB2 LEU 50 - HG2 ARG+ 47 4.545% * 4.2958% (0.44 1.0 2.06 0.16) = 4.296% kept
HB2 LEU 50 - QD LYS+ 58 4.545% * 4.2191% (0.49 1.0 1.81 6.60) = 4.219% kept
HB VAL 82 - HG2 ARG+ 47 4.545% * 4.1960% (0.82 1.0 1.07 20.59) = 4.196% kept
HB VAL 82 - QD LYS+ 58 4.545% * 3.2741% (0.92 1.0 0.75 1.97) = 3.274% kept
HB2 LYS+ 69 - QD LYS+ 58 4.545% * 0.6496% (0.52 1.0 0.26 1.60) = 0.650%
HG3 PRO 17 - QD LYS+ 58 4.545% * 0.0882% (0.92 1.0 0.02 0.02) = 0.088%
QB LYS+ 32 - QD LYS+ 58 4.545% * 0.0876% (0.92 1.0 0.02 0.02) = 0.088%
HG3 PRO 17 - HG2 ARG+ 47 4.545% * 0.0792% (0.83 1.0 0.02 0.02) = 0.079%
QB LYS+ 32 - HG2 ARG+ 47 4.545% * 0.0787% (0.82 1.0 0.02 0.02) = 0.079%
HB2 LYS+ 58 - HG2 ARG+ 47 4.545% * 0.0689% (0.72 1.0 0.02 1.81) = 0.069%
QB GLU- 60 - HG2 ARG+ 47 4.545% * 0.0482% (0.50 1.0 0.02 0.02) = 0.048%
HB2 LYS+ 69 - HG2 ARG+ 47 4.545% * 0.0450% (0.47 1.0 0.02 0.02) = 0.045%
HG2 LYS+ 32 - QD LYS+ 58 4.545% * 0.0363% (0.38 1.0 0.02 0.02) = 0.036%
HG2 LYS+ 32 - HG2 ARG+ 47 4.545% * 0.0326% (0.34 1.0 0.02 0.02) = 0.033%
QB GLU- 98 - QD LYS+ 58 4.545% * 0.0246% (0.26 1.0 0.02 0.02) = 0.025%
QB GLU- 98 - HG2 ARG+ 47 4.545% * 0.0221% (0.23 1.0 0.02 0.02) = 0.022%
HB VAL 39 - QD LYS+ 58 4.545% * 0.0155% (0.16 1.0 0.02 0.02) = 0.015%
HB VAL 39 - HG2 ARG+ 47 4.545% * 0.0139% (0.15 1.0 0.02 0.02) = 0.014%
QB GLU- 89 - QD LYS+ 58 4.545% * 0.0120% (0.13 1.0 0.02 0.02) = 0.012%
QB GLU- 89 - HG2 ARG+ 47 4.545% * 0.0107% (0.11 1.0 0.02 0.02) = 0.011%
Peak 2263 (1.33, 1.58, 27.63 ppm):
26 chemical-shift based assignments, quality = 0.653, support = 5.52, residual support = 188.1:
O HG3 LYS+ 58 - QD LYS+ 58 3.846% * 52.6497% (0.92 10.0 5.81 215.91) = 52.650% kept
O HB3 LYS+ 58 - QD LYS+ 58 3.846% * 26.7582% (0.47 10.0 5.21 215.91) = 26.758% kept
O HG3 ARG+ 47 - HG2 ARG+ 47 3.846% * 8.2831% (0.15 10.0 4.17 165.79) = 8.283% kept
QG2 THR 10 - HG2 ARG+ 47 3.846% * 6.8008% (0.28 1.0 8.59 31.33) = 6.801% kept
QG2 THR 10 - QD LYS+ 58 3.846% * 2.0250% (0.31 1.0 2.30 4.77) = 2.025% kept
HG12 ILE 48 - HG2 ARG+ 47 3.846% * 2.0088% (0.16 1.0 4.29 35.26) = 2.009% kept
HB3 LYS+ 58 - HG2 ARG+ 47 3.846% * 0.7707% (0.42 1.0 0.64 1.81) = 0.771%
HG3 LYS+ 58 - HG2 ARG+ 47 3.846% * 0.2407% (0.83 1.0 0.10 1.81) = 0.241%
HG2 LYS+ 20 - QD LYS+ 58 3.846% * 0.0522% (0.92 1.0 0.02 0.12) = 0.052%
HG2 LYS+ 20 - HG2 ARG+ 47 3.846% * 0.0469% (0.82 1.0 0.02 0.02) = 0.047%
QG LYS+ 120 - QD LYS+ 58 3.846% * 0.0440% (0.77 1.0 0.02 0.02) = 0.044%
HB3 LEU 35 - QD LYS+ 58 3.846% * 0.0440% (0.77 1.0 0.02 0.02) = 0.044%
QG LYS+ 120 - HG2 ARG+ 47 3.846% * 0.0395% (0.69 1.0 0.02 0.02) = 0.040%
HB3 LEU 35 - HG2 ARG+ 47 3.846% * 0.0395% (0.69 1.0 0.02 0.02) = 0.040%
HB3 LYS+ 21 - QD LYS+ 58 3.846% * 0.0277% (0.49 1.0 0.02 0.02) = 0.028%
HB3 LYS+ 21 - HG2 ARG+ 47 3.846% * 0.0249% (0.44 1.0 0.02 0.12) = 0.025%
HB3 LEU 28 - QD LYS+ 58 3.846% * 0.0236% (0.41 1.0 0.02 0.02) = 0.024%
HB2 LYS+ 20 - QD LYS+ 58 3.846% * 0.0236% (0.41 1.0 0.02 0.12) = 0.024%
HB3 LEU 28 - HG2 ARG+ 47 3.846% * 0.0212% (0.37 1.0 0.02 0.13) = 0.021%
HB2 LYS+ 20 - HG2 ARG+ 47 3.846% * 0.0212% (0.37 1.0 0.02 0.02) = 0.021%
HG12 ILE 48 - QD LYS+ 58 3.846% * 0.0104% (0.18 1.0 0.02 1.60) = 0.010%
QG LYS+ 109 - QD LYS+ 58 3.846% * 0.0092% (0.16 1.0 0.02 0.02) = 0.009%
HG3 ARG+ 47 - QD LYS+ 58 3.846% * 0.0092% (0.16 1.0 0.02 1.81) = 0.009%
QG LYS+ 92 - QD LYS+ 58 3.846% * 0.0092% (0.16 1.0 0.02 0.02) = 0.009%
QG LYS+ 92 - HG2 ARG+ 47 3.846% * 0.0083% (0.15 1.0 0.02 0.02) = 0.008%
QG LYS+ 109 - HG2 ARG+ 47 3.846% * 0.0083% (0.15 1.0 0.02 0.02) = 0.008%
Peak 2264 (6.83, 2.94, 41.54 ppm):
1 chemical-shift based assignment, quality = 0.42, support = 2.9, residual support = 19.1:
QE TYR 77 - HE3 LYS+ 58 100.000% *100.0000% (0.42 2.90 19.11) = 100.000% kept
Peak 2265 (6.83, 3.02, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.388, support = 4.1, residual support = 17.8:
T QE TYR 77 - HE2 LYS+ 58 50.000% * 91.7131% (0.42 10.00 4.20 19.11) = 91.713% kept
T QE TYR 77 - HB2 ASP- 52 50.000% * 8.2869% (0.04 10.00 2.92 2.93) = 8.287% kept
Peak 2266 (4.77, 3.02, 41.54 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 2267 (4.63, 1.58, 27.63 ppm):
14 chemical-shift based assignments, quality = 0.558, support = 3.61, residual support = 84.1:
O T HA ARG+ 47 - HG2 ARG+ 47 7.143% * 50.7056% (0.37 10.0 10.00 6.33 165.79) = 50.706% kept
T HA ASP- 15 - HG2 ARG+ 47 7.143% * 45.2918% (0.79 1.0 10.00 0.85 0.11) = 45.292% kept
HA SER 67 - QD LYS+ 58 7.143% * 1.2828% (0.23 1.0 1.00 0.82 1.07) = 1.283% kept
T HA ASP- 15 - QD LYS+ 58 7.143% * 1.1910% (0.87 1.0 10.00 0.02 0.02) = 1.191% kept
T HA ARG+ 47 - QD LYS+ 58 7.143% * 0.5644% (0.41 1.0 10.00 0.02 1.81) = 0.564%
HA PRO 17 - HG2 ARG+ 47 7.143% * 0.4985% (0.69 1.0 1.00 0.11 0.02) = 0.499%
HA PRO 17 - QD LYS+ 58 7.143% * 0.1052% (0.77 1.0 1.00 0.02 0.02) = 0.105%
HA THR 42 - QD LYS+ 58 7.143% * 0.1008% (0.74 1.0 1.00 0.02 0.02) = 0.101%
HA THR 42 - HG2 ARG+ 47 7.143% * 0.0906% (0.67 1.0 1.00 0.02 0.02) = 0.091%
HA TRP 117 - QD LYS+ 58 7.143% * 0.0429% (0.32 1.0 1.00 0.02 0.02) = 0.043%
HA TRP 117 - HG2 ARG+ 47 7.143% * 0.0386% (0.28 1.0 1.00 0.02 0.02) = 0.039%
HA LEU 61 - QD LYS+ 58 7.143% * 0.0314% (0.23 1.0 1.00 0.02 0.02) = 0.031%
HA LEU 61 - HG2 ARG+ 47 7.143% * 0.0282% (0.21 1.0 1.00 0.02 0.96) = 0.028%
HA SER 67 - HG2 ARG+ 47 7.143% * 0.0282% (0.21 1.0 1.00 0.02 0.02) = 0.028%
Peak 2268 (4.77, 1.58, 27.63 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 2269 (6.85, 1.58, 27.63 ppm):
4 chemical-shift based assignments, quality = 0.712, support = 2.75, residual support = 13.7:
QE TYR 77 - QD LYS+ 58 25.000% * 64.2159% (0.80 3.32 19.11) = 64.216% kept
HE22 GLN 56 - QD LYS+ 58 25.000% * 25.6526% (0.49 2.18 5.29) = 25.653% kept
QE TYR 77 - HG2 ARG+ 47 25.000% * 9.9205% (0.72 0.57 1.15) = 9.920% kept
HE22 GLN 56 - HG2 ARG+ 47 25.000% * 0.2110% (0.44 0.02 0.02) = 0.211%
Peak 2270 (9.49, 1.58, 27.63 ppm):
4 chemical-shift based assignments, quality = 0.834, support = 7.46, residual support = 187.6:
HN LYS+ 58 - QD LYS+ 58 25.000% * 85.8399% (0.92 8.35 215.91) = 85.840% kept
HN THR 10 - QD LYS+ 58 25.000% * 7.9705% (0.32 2.27 4.77) = 7.971% kept
HN THR 10 - HG2 ARG+ 47 25.000% * 6.0049% (0.28 1.90 31.33) = 6.005% kept
HN LYS+ 58 - HG2 ARG+ 47 25.000% * 0.1847% (0.83 0.02 1.81) = 0.185%
Peak 2271 (8.23, 1.58, 27.63 ppm):
12 chemical-shift based assignments, quality = 0.701, support = 3.06, residual support = 19.8:
HN ASP- 52 - QD LYS+ 58 8.333% * 58.4694% (0.80 4.51 32.97) = 58.469% kept
HN ASP- 52 - HG2 ARG+ 47 8.333% * 11.8423% (0.72 1.02 1.47) = 11.842% kept
HN THR 111 - QD LYS+ 58 8.333% * 7.6315% (0.92 0.51 0.02) = 7.632% kept
HN ASP- 70 - QD LYS+ 58 8.333% * 7.4678% (0.26 1.80 4.38) = 7.468% kept
HN ASP- 70 - HG2 ARG+ 47 8.333% * 5.4573% (0.23 1.46 0.36) = 5.457% kept
HN ASP- 90 - QD LYS+ 58 8.333% * 5.0089% (0.45 0.69 0.40) = 5.009% kept
HN ASP- 93 - QD LYS+ 58 8.333% * 2.4974% (0.64 0.24 0.02) = 2.497% kept
HN ASP- 93 - HG2 ARG+ 47 8.333% * 1.0521% (0.57 0.11 0.02) = 1.052% kept
HN THR 111 - HG2 ARG+ 47 8.333% * 0.2677% (0.83 0.02 0.02) = 0.268%
HN ASP- 90 - HG2 ARG+ 47 8.333% * 0.1306% (0.40 0.02 0.02) = 0.131%
HN ARG+ 115 - QD LYS+ 58 8.333% * 0.0922% (0.29 0.02 0.02) = 0.092%
HN ARG+ 115 - HG2 ARG+ 47 8.333% * 0.0828% (0.26 0.02 0.02) = 0.083%
Peak 2272 (8.37, 1.58, 27.63 ppm):
16 chemical-shift based assignments, quality = 0.632, support = 1.2, residual support = 2.91:
HN LEU 50 - QD LYS+ 58 6.250% * 27.8617% (0.64 1.77 6.60) = 27.862% kept
HN ASP- 104 - QD LYS+ 58 6.250% * 21.7867% (0.92 0.96 0.80) = 21.787% kept
HN THR 11 - HG2 ARG+ 47 6.250% * 18.1650% (0.47 1.56 0.88) = 18.165% kept
HN THR 11 - QD LYS+ 58 6.250% * 14.2280% (0.52 1.10 4.80) = 14.228% kept
HN VAL 4 - QD LYS+ 58 6.250% * 7.0336% (0.83 0.34 0.17) = 7.034% kept
HN LEU 50 - HG2 ARG+ 47 6.250% * 5.2468% (0.57 0.37 0.16) = 5.247% kept
HN ASN 88 - QD LYS+ 58 6.250% * 2.8212% (0.26 0.44 1.03) = 2.821% kept
HN ASP- 105 - QD LYS+ 58 6.250% * 0.6930% (0.26 0.11 0.02) = 0.693%
HN GLU- 3 - HG2 ARG+ 47 6.250% * 0.5326% (0.16 0.13 0.02) = 0.533%
HN GLU- 3 - QD LYS+ 58 6.250% * 0.5092% (0.18 0.11 0.02) = 0.509%
HN ASP- 104 - HG2 ARG+ 47 6.250% * 0.4074% (0.82 0.02 0.02) = 0.407%
HN VAL 4 - HG2 ARG+ 47 6.250% * 0.3686% (0.75 0.02 0.02) = 0.369%
HN ASP- 105 - HG2 ARG+ 47 6.250% * 0.1143% (0.23 0.02 0.02) = 0.114%
HN ASN 88 - HG2 ARG+ 47 6.250% * 0.1143% (0.23 0.02 0.02) = 0.114%
HN GLU- 98 - QD LYS+ 58 6.250% * 0.0619% (0.13 0.02 0.02) = 0.062%
HN GLU- 98 - HG2 ARG+ 47 6.250% * 0.0556% (0.11 0.02 0.02) = 0.056%
Peak 2273 (5.14, 1.33, 23.75 ppm):
3 chemical-shift based assignments, quality = 0.869, support = 4.09, residual support = 37.8:
HA PHE 51 - HG3 LYS+ 58 33.333% * 87.2352% (0.91 4.60 43.03) = 87.235% kept
HA LEU 7 - HG3 LYS+ 58 33.333% * 7.8637% (0.72 0.52 0.36) = 7.864% kept
HA THR 11 - HG3 LYS+ 58 33.333% * 4.9010% (0.29 0.81 4.80) = 4.901% kept
Peak 2274 (6.85, 1.33, 23.75 ppm):
2 chemical-shift based assignments, quality = 0.654, support = 2.85, residual support = 14.0:
QE TYR 77 - HG3 LYS+ 58 50.000% * 63.0095% (0.61 3.50 19.11) = 63.009% kept
HE22 GLN 56 - HG3 LYS+ 58 50.000% * 36.9905% (0.72 1.74 5.29) = 36.991% kept
Peak 2275 (8.23, 1.33, 23.75 ppm):
6 chemical-shift based assignments, quality = 0.772, support = 5.33, residual support = 26.3:
HN ASP- 52 - HG3 LYS+ 58 16.667% * 78.8365% (0.82 6.52 32.97) = 78.836% kept
HN THR 111 - HG3 LYS+ 58 16.667% * 7.4617% (0.94 0.54 0.02) = 7.462% kept
HN ASP- 70 - HG3 LYS+ 58 16.667% * 6.5709% (0.26 1.70 4.38) = 6.571% kept
HN ASP- 90 - HG3 LYS+ 58 16.667% * 4.7151% (0.46 0.70 0.40) = 4.715% kept
HN ASP- 93 - HG3 LYS+ 58 16.667% * 2.3299% (0.65 0.24 0.02) = 2.330% kept
HN ARG+ 115 - HG3 LYS+ 58 16.667% * 0.0860% (0.29 0.02 0.02) = 0.086%
Peak 2276 (9.49, 1.33, 23.75 ppm):
2 chemical-shift based assignments, quality = 0.912, support = 7.97, residual support = 204.6:
HN LYS+ 58 - HG3 LYS+ 58 50.000% * 94.6617% (0.94 8.34 215.91) = 94.662% kept
HN THR 10 - HG3 LYS+ 58 50.000% * 5.3383% (0.32 1.38 4.77) = 5.338% kept
Peak 2277 (5.14, 1.42, 23.75 ppm):
3 chemical-shift based assignments, quality = 0.893, support = 4.71, residual support = 41.1:
T HA PHE 51 - HG2 LYS+ 58 33.333% * 95.2783% (0.91 10.00 4.88 43.03) = 95.278% kept
HA THR 11 - HG2 LYS+ 58 33.333% * 2.6853% (0.29 1.00 1.76 4.80) = 2.685% kept
HA LEU 7 - HG2 LYS+ 58 33.333% * 2.0364% (0.72 1.00 0.54 0.36) = 2.036% kept
Peak 2278 (6.85, 1.42, 23.75 ppm):
2 chemical-shift based assignments, quality = 0.66, support = 2.96, residual support = 13.2:
QE TYR 77 - HG2 LYS+ 58 50.000% * 57.5579% (0.61 3.52 19.11) = 57.558% kept
HE22 GLN 56 - HG2 LYS+ 58 50.000% * 42.4421% (0.72 2.20 5.29) = 42.442% kept
Peak 2279 (8.23, 1.42, 23.75 ppm):
6 chemical-shift based assignments, quality = 0.752, support = 5.04, residual support = 25.4:
HN ASP- 52 - HG2 LYS+ 58 16.667% * 75.5595% (0.82 6.22 32.97) = 75.560% kept
HN ASP- 70 - HG2 LYS+ 58 16.667% * 10.0572% (0.26 2.58 4.38) = 10.057% kept
HN THR 111 - HG2 LYS+ 58 16.667% * 7.2218% (0.94 0.52 0.02) = 7.222% kept
HN ASP- 90 - HG2 LYS+ 58 16.667% * 4.7336% (0.46 0.69 0.40) = 4.734% kept
HN ASP- 93 - HG2 LYS+ 58 16.667% * 2.3415% (0.65 0.24 0.02) = 2.341% kept
HN ARG+ 115 - HG2 LYS+ 58 16.667% * 0.0864% (0.29 0.02 0.02) = 0.086%
Peak 2280 (9.49, 1.42, 23.75 ppm):
2 chemical-shift based assignments, quality = 0.907, support = 8.21, residual support = 203.2:
HN LYS+ 58 - HG2 LYS+ 58 50.000% * 93.9805% (0.94 8.64 215.91) = 93.981% kept
HN THR 10 - HG2 LYS+ 58 50.000% * 6.0195% (0.32 1.62 4.77) = 6.019% kept
Peak 2281 (6.89, 1.45, 31.84 ppm):
2 chemical-shift based assignments, quality = 0.597, support = 6.99, residual support = 69.1:
HN GLY 59 - HB3 LYS+ 58 50.000% * 86.3802% (0.65 7.65 79.12) = 86.380% kept
HE22 GLN 56 - HB3 LYS+ 58 50.000% * 13.6198% (0.28 2.83 5.29) = 13.620% kept
Peak 2282 (9.49, 1.45, 31.84 ppm):
2 chemical-shift based assignments, quality = 0.782, support = 8.54, residual support = 205.6:
O HN LYS+ 58 - HB3 LYS+ 58 50.000% * 95.1061% (0.81 10.0 8.82 215.91) = 95.106% kept
HN THR 10 - HB3 LYS+ 58 50.000% * 4.8939% (0.28 1.0 3.01 4.77) = 4.894% kept
Peak 2283 (9.49, 1.86, 31.84 ppm):
2 chemical-shift based assignments, quality = 0.793, support = 9.47, residual support = 210.1:
O HN LYS+ 58 - HB2 LYS+ 58 50.000% * 97.2349% (0.81 10.0 9.69 215.91) = 97.235% kept
HN THR 10 - HB2 LYS+ 58 50.000% * 2.7651% (0.28 1.0 1.66 4.77) = 2.765% kept
Peak 2284 (8.72, 1.86, 31.84 ppm):
3 chemical-shift based assignments, quality = 0.213, support = 0.529, residual support = 0.49:
HN ALA 81 - HB2 LYS+ 58 33.333% * 84.0662% (0.16 0.63 0.57) = 84.066% kept
HN LYS+ 20 - HB2 LYS+ 58 33.333% * 9.3256% (0.56 0.02 0.12) = 9.326% kept
HN LYS+ 32 - HB2 LYS+ 58 33.333% * 6.6082% (0.39 0.02 0.02) = 6.608% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2285 (6.89, 1.86, 31.84 ppm):
2 chemical-shift based assignments, quality = 0.604, support = 8.03, residual support = 70.4:
HN GLY 59 - HB2 LYS+ 58 50.000% * 88.1807% (0.65 8.74 79.12) = 88.181% kept
HE22 GLN 56 - HB2 LYS+ 58 50.000% * 11.8193% (0.28 2.75 5.29) = 11.819% kept
Peak 2286 (9.49, 4.38, 55.13 ppm):
2 chemical-shift based assignments, quality = 0.684, support = 10.5, residual support = 208.3:
O HN LYS+ 58 - HA LYS+ 58 50.000% * 96.3802% (0.70 10.0 10.79 215.91) = 96.380% kept
HN THR 10 - HA LYS+ 58 50.000% * 3.6198% (0.24 1.0 2.20 4.77) = 3.620% kept
Peak 2287 (6.88, 4.38, 55.13 ppm):
2 chemical-shift based assignments, quality = 0.38, support = 8.27, residual support = 65.5:
O HN GLY 59 - HA LYS+ 58 50.000% * 81.6022% (0.37 10.0 9.26 79.12) = 81.602% kept
HE22 GLN 56 - HA LYS+ 58 50.000% * 18.3978% (0.43 1.0 3.91 5.29) = 18.398% kept
Peak 2288 (6.88, 4.40, 44.13 ppm):
2 chemical-shift based assignments, quality = 0.507, support = 4.03, residual support = 17.0:
O HN GLY 59 - HA1 GLY 59 50.000% * 85.4553% (0.50 10.0 4.22 19.48) = 85.455% kept
HE22 GLN 56 - HA1 GLY 59 50.000% * 14.5447% (0.57 1.0 2.95 2.18) = 14.545% kept
Peak 2289 (8.49, 4.40, 44.13 ppm):
4 chemical-shift based assignments, quality = 0.938, support = 3.63, residual support = 21.7:
O HN GLU- 60 - HA1 GLY 59 25.000% * 92.5624% (0.94 10.0 3.84 23.03) = 92.562% kept
HN ASN 12 - HA1 GLY 59 25.000% * 5.5534% (0.87 1.0 1.30 7.40) = 5.553% kept
HN LEU 68 - HA1 GLY 59 25.000% * 1.8680% (0.94 1.0 0.40 0.02) = 1.868% kept
HN GLU- 89 - HA1 GLY 59 25.000% * 0.0162% (0.17 1.0 0.02 0.02) = 0.016%
Peak 2290 (6.89, 3.68, 44.13 ppm):
2 chemical-shift based assignments, quality = 0.719, support = 4.11, residual support = 18.5:
O HN GLY 59 - HA2 GLY 59 50.000% * 94.3867% (0.74 10.0 4.19 19.48) = 94.387% kept
HE22 GLN 56 - HA2 GLY 59 50.000% * 5.6133% (0.32 1.0 2.79 2.18) = 5.613% kept
Peak 2291 (8.49, 3.68, 44.13 ppm):
4 chemical-shift based assignments, quality = 0.923, support = 3.61, residual support = 21.6:
O HN GLU- 60 - HA2 GLY 59 25.000% * 91.8903% (0.93 10.0 3.82 23.03) = 91.890% kept
HN ASN 12 - HA2 GLY 59 25.000% * 6.2391% (0.86 1.0 1.47 7.40) = 6.239% kept
HN LEU 68 - HA2 GLY 59 25.000% * 1.8545% (0.93 1.0 0.40 0.02) = 1.854% kept
HN GLU- 89 - HA2 GLY 59 25.000% * 0.0161% (0.16 1.0 0.02 0.02) = 0.016%
Peak 2292 (1.85, 3.68, 44.13 ppm):
10 chemical-shift based assignments, quality = 0.712, support = 4.28, residual support = 49.4:
HB2 LYS+ 58 - HA2 GLY 59 10.000% * 55.5920% (0.78 5.95 79.12) = 55.592% kept
QB GLU- 60 - HA2 GLY 59 10.000% * 22.5370% (0.53 3.56 23.03) = 22.537% kept
HB VAL 82 - HA2 GLY 59 10.000% * 11.0243% (0.93 0.99 0.50) = 11.024% kept
HB2 LEU 50 - HA2 GLY 59 10.000% * 4.7840% (0.53 0.76 3.66) = 4.784% kept
HG2 LYS+ 32 - HA2 GLY 59 10.000% * 3.3049% (0.42 0.66 0.02) = 3.305% kept
QB LYS+ 32 - HA2 GLY 59 10.000% * 2.3259% (0.93 0.21 0.02) = 2.326% kept
HG3 PRO 17 - HA2 GLY 59 10.000% * 0.2238% (0.93 0.02 0.02) = 0.224%
HB2 LYS+ 69 - HA2 GLY 59 10.000% * 0.1177% (0.49 0.02 0.02) = 0.118%
QB GLU- 98 - HA2 GLY 59 10.000% * 0.0558% (0.23 0.02 0.02) = 0.056%
HB VAL 39 - HA2 GLY 59 10.000% * 0.0345% (0.14 0.02 0.02) = 0.035%
Peak 2293 (0.94, 3.68, 44.13 ppm):
7 chemical-shift based assignments, quality = 0.882, support = 3.31, residual support = 56.4:
T HG LEU 57 - HA2 GLY 59 14.286% * 47.1399% (0.88 10.00 4.77 115.20) = 47.140% kept
T HG3 ARG+ 74 - HA2 GLY 59 14.286% * 46.0143% (0.90 10.00 1.91 3.46) = 46.014% kept
QG2 THR 10 - HA2 GLY 59 14.286% * 6.4746% (0.87 1.00 2.77 7.86) = 6.475% kept
QG1 VAL 73 - HA2 GLY 59 14.286% * 0.3315% (0.13 1.00 0.98 0.78) = 0.331%
QD1 LEU 37 - HA2 GLY 59 14.286% * 0.0262% (0.49 1.00 0.02 0.02) = 0.026%
QG1 VAL 97 - HA2 GLY 59 14.286% * 0.0067% (0.13 1.00 0.02 0.02) = 0.007%
QG1 VAL 39 - HA2 GLY 59 14.286% * 0.0067% (0.13 1.00 0.02 0.02) = 0.007%
Peak 2294 (0.70, 3.68, 44.13 ppm):
6 chemical-shift based assignments, quality = 0.828, support = 4.02, residual support = 97.8:
T QD1 LEU 57 - HA2 GLY 59 16.667% * 84.5670% (0.86 10.00 4.46 115.20) = 84.567% kept
QG2 VAL 73 - HA2 GLY 59 16.667% * 6.4499% (0.88 1.00 1.49 0.78) = 6.450% kept
QG2 THR 10 - HA2 GLY 59 16.667% * 4.1203% (0.30 1.00 2.77 7.86) = 4.120% kept
QG1 VAL 82 - HA2 GLY 59 16.667% * 3.9763% (0.86 1.00 0.94 0.50) = 3.976% kept
QG2 VAL 4 - HA2 GLY 59 16.667% * 0.5423% (0.86 1.00 0.13 0.02) = 0.542%
QD1 ILE 79 - HA2 GLY 59 16.667% * 0.3442% (0.86 1.00 0.08 0.02) = 0.344%
Peak 2295 (0.12, 3.68, 44.13 ppm):
1 chemical-shift based assignment, quality = 0.878, support = 6.3, residual support = 115.2:
T QD2 LEU 57 - HA2 GLY 59 100.000% *100.0000% (0.88 10.00 6.30 115.20) = 100.000% kept
Peak 2296 (1.85, 4.40, 44.13 ppm):
10 chemical-shift based assignments, quality = 0.76, support = 5.33, residual support = 67.5:
T HB2 LYS+ 58 - HA1 GLY 59 10.000% * 82.3408% (0.79 10.00 5.98 79.12) = 82.341% kept
QB GLU- 60 - HA1 GLY 59 10.000% * 9.4802% (0.53 1.00 3.40 23.03) = 9.480% kept
HB VAL 82 - HA1 GLY 59 10.000% * 4.6240% (0.94 1.00 0.94 0.50) = 4.624% kept
HB2 LEU 50 - HA1 GLY 59 10.000% * 3.2222% (0.53 1.00 1.15 3.66) = 3.222% kept
HG3 PRO 17 - HA1 GLY 59 10.000% * 0.0986% (0.94 1.00 0.02 0.02) = 0.099%
QB LYS+ 32 - HA1 GLY 59 10.000% * 0.0984% (0.94 1.00 0.02 0.02) = 0.098%
HB2 LYS+ 69 - HA1 GLY 59 10.000% * 0.0519% (0.50 1.00 0.02 0.02) = 0.052%
HG2 LYS+ 32 - HA1 GLY 59 10.000% * 0.0442% (0.42 1.00 0.02 0.02) = 0.044%
QB GLU- 98 - HA1 GLY 59 10.000% * 0.0246% (0.24 1.00 0.02 0.02) = 0.025%
HB VAL 39 - HA1 GLY 59 10.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.015%
Peak 2297 (0.94, 4.40, 44.13 ppm):
7 chemical-shift based assignments, quality = 0.896, support = 3.91, residual support = 58.7:
T HG LEU 57 - HA1 GLY 59 14.286% * 49.2298% (0.89 10.00 6.03 115.20) = 49.230% kept
T HG3 ARG+ 74 - HA1 GLY 59 14.286% * 43.8390% (0.91 10.00 1.75 3.46) = 43.839% kept
QG2 THR 10 - HA1 GLY 59 14.286% * 6.5424% (0.89 1.00 2.68 7.86) = 6.542% kept
QG1 VAL 73 - HA1 GLY 59 14.286% * 0.3472% (0.13 1.00 0.99 0.78) = 0.347%
QD1 LEU 37 - HA1 GLY 59 14.286% * 0.0274% (0.50 1.00 0.02 0.02) = 0.027%
QG1 VAL 97 - HA1 GLY 59 14.286% * 0.0070% (0.13 1.00 0.02 0.02) = 0.007%
QG1 VAL 39 - HA1 GLY 59 14.286% * 0.0070% (0.13 1.00 0.02 0.02) = 0.007%
Peak 2298 (0.70, 4.40, 44.13 ppm):
6 chemical-shift based assignments, quality = 0.841, support = 5.08, residual support = 98.4:
T QD1 LEU 57 - HA1 GLY 59 16.667% * 85.1154% (0.87 10.00 5.70 115.20) = 85.115% kept
QG2 VAL 73 - HA1 GLY 59 16.667% * 5.7773% (0.89 1.00 1.32 0.78) = 5.777% kept
QG1 VAL 82 - HA1 GLY 59 16.667% * 4.2025% (0.87 1.00 0.99 0.50) = 4.203% kept
QG2 THR 10 - HA1 GLY 59 16.667% * 4.0126% (0.31 1.00 2.68 7.86) = 4.013% kept
QG2 VAL 4 - HA1 GLY 59 16.667% * 0.5458% (0.87 1.00 0.13 0.02) = 0.546%
QD1 ILE 79 - HA1 GLY 59 16.667% * 0.3464% (0.87 1.00 0.08 0.02) = 0.346%
Peak 2299 (0.12, 4.40, 44.13 ppm):
1 chemical-shift based assignment, quality = 0.892, support = 7.93, residual support = 115.2:
T QD2 LEU 57 - HA1 GLY 59 100.000% *100.0000% (0.89 10.00 7.93 115.20) = 100.000% kept
Peak 2300 (1.01, 2.02, 37.01 ppm):
5 chemical-shift based assignments, quality = 0.512, support = 3.91, residual support = 14.1:
T QG2 THR 10 - HG3 GLU- 60 20.000% * 88.8429% (0.51 10.00 4.20 15.52) = 88.843% kept
QG2 THR 62 - HG3 GLU- 60 20.000% * 8.1826% (0.50 1.00 1.88 4.06) = 8.183% kept
QG2 THR 106 - HG3 GLU- 60 20.000% * 2.8358% (0.50 1.00 0.66 0.21) = 2.836% kept
QG1 VAL 38 - HG3 GLU- 60 20.000% * 0.0742% (0.43 1.00 0.02 0.02) = 0.074%
QG1 VAL 43 - HG3 GLU- 60 20.000% * 0.0645% (0.37 1.00 0.02 0.02) = 0.065%
Peak 2301 (1.02, 2.34, 37.01 ppm):
5 chemical-shift based assignments, quality = 0.557, support = 3.76, residual support = 10.8:
QG2 THR 10 - HG2 GLU- 60 20.000% * 61.4725% (0.57 4.84 15.52) = 61.473% kept
QG2 THR 62 - HG2 GLU- 60 20.000% * 29.9271% (0.56 2.40 4.06) = 29.927% kept
QG2 THR 106 - HG2 GLU- 60 20.000% * 8.3224% (0.46 0.82 0.21) = 8.322% kept
QG1 VAL 38 - HG2 GLU- 60 20.000% * 0.1542% (0.35 0.02 0.02) = 0.154%
QG1 VAL 43 - HG2 GLU- 60 20.000% * 0.1238% (0.28 0.02 0.02) = 0.124%
Peak 2302 (1.61, 2.34, 37.01 ppm):
13 chemical-shift based assignments, quality = 0.239, support = 1.15, residual support = 3.71:
HB3 GLN 49 - HG2 GLU- 60 7.692% * 28.5068% (0.44 0.75 1.12) = 28.507% kept
HB3 LYS+ 58 - HG2 GLU- 60 7.692% * 27.5246% (0.18 1.78 3.58) = 27.525% kept
HB2 LEU 57 - HG2 GLU- 60 7.692% * 23.8025% (0.20 1.40 8.74) = 23.802% kept
QD LYS+ 58 - HG2 GLU- 60 7.692% * 8.9855% (0.11 0.91 3.58) = 8.985% kept
HG2 ARG+ 47 - HG2 GLU- 60 7.692% * 4.8281% (0.13 0.44 0.02) = 4.828% kept
HB2 ARG+ 47 - HG2 GLU- 60 7.692% * 2.6811% (0.09 0.35 0.02) = 2.681% kept
HB3 LEU 37 - HG2 GLU- 60 7.692% * 0.9750% (0.56 0.02 0.02) = 0.975%
QD LYS+ 66 - HG2 GLU- 60 7.692% * 0.7965% (0.46 0.02 0.02) = 0.796%
HB VAL 73 - HG2 GLU- 60 7.692% * 0.5233% (0.30 0.02 10.52) = 0.523%
HD3 LYS+ 33 - HG2 GLU- 60 7.692% * 0.4842% (0.28 0.02 0.02) = 0.484%
HD3 LYS+ 34 - HG2 GLU- 60 7.692% * 0.3393% (0.20 0.02 0.02) = 0.339%
HG2 LYS+ 34 - HG2 GLU- 60 7.692% * 0.2766% (0.16 0.02 0.02) = 0.277%
QB ARG+ 115 - HG2 GLU- 60 7.692% * 0.2766% (0.16 0.02 0.02) = 0.277%
Peak 2303 (1.43, 1.87, 30.87 ppm):
16 chemical-shift based assignments, quality = 0.833, support = 1.96, residual support = 4.88:
T HB3 LYS+ 58 - QB GLU- 60 6.250% * 79.8603% (0.96 10.00 1.92 3.58) = 79.860% kept
T QG2 THR 10 - QB GLU- 60 6.250% * 11.9358% (0.14 10.00 3.05 15.52) = 11.936% kept
HG2 LYS+ 58 - QB GLU- 60 6.250% * 4.7029% (0.87 1.00 1.25 3.58) = 4.703% kept
QB ALA 13 - QB GLU- 60 6.250% * 1.3007% (0.94 1.00 0.32 0.02) = 1.301% kept
HG13 ILE 9 - QB GLU- 60 6.250% * 0.9494% (0.63 1.00 0.35 0.82) = 0.949%
T HG3 LYS+ 66 - QB GLU- 60 6.250% * 0.6428% (0.74 10.00 0.02 0.02) = 0.643%
T HB3 LYS+ 58 - QB GLU- 101 6.250% * 0.2351% (0.27 10.00 0.02 0.02) = 0.235%
T HG3 LYS+ 66 - QB GLU- 101 6.250% * 0.1821% (0.21 10.00 0.02 0.02) = 0.182%
HG2 ARG+ 78 - QB GLU- 60 6.250% * 0.0443% (0.51 1.00 0.02 3.45) = 0.044%
T QG2 THR 10 - QB GLU- 101 6.250% * 0.0338% (0.04 10.00 0.02 0.02) = 0.034%
QB ALA 65 - QB GLU- 60 6.250% * 0.0316% (0.36 1.00 0.02 0.02) = 0.032%
QB ALA 13 - QB GLU- 101 6.250% * 0.0230% (0.27 1.00 0.02 0.02) = 0.023%
HG2 LYS+ 58 - QB GLU- 101 6.250% * 0.0214% (0.25 1.00 0.02 0.02) = 0.021%
HG13 ILE 9 - QB GLU- 101 6.250% * 0.0154% (0.18 1.00 0.02 0.02) = 0.015%
HG2 ARG+ 78 - QB GLU- 101 6.250% * 0.0125% (0.14 1.00 0.02 0.02) = 0.013%
QB ALA 65 - QB GLU- 101 6.250% * 0.0089% (0.10 1.00 0.02 0.02) = 0.009%
Peak 2304 (1.02, 1.87, 30.87 ppm):
10 chemical-shift based assignments, quality = 0.959, support = 2.89, residual support = 14.2:
T QG2 THR 10 - QB GLU- 60 10.000% * 89.3778% (0.97 10.00 3.05 15.52) = 89.378% kept
QG2 THR 62 - QB GLU- 60 10.000% * 7.8534% (0.95 1.00 1.79 4.06) = 7.853% kept
QG2 THR 106 - QB GLU- 60 10.000% * 2.3450% (0.78 1.00 0.66 0.21) = 2.345% kept
T QG2 THR 10 - QB GLU- 101 10.000% * 0.2532% (0.27 10.00 0.02 0.02) = 0.253%
QG1 VAL 38 - QB GLU- 60 10.000% * 0.0542% (0.59 1.00 0.02 0.02) = 0.054%
QG1 VAL 43 - QB GLU- 60 10.000% * 0.0435% (0.47 1.00 0.02 0.02) = 0.044%
QG2 THR 62 - QB GLU- 101 10.000% * 0.0248% (0.27 1.00 0.02 0.02) = 0.025%
QG2 THR 106 - QB GLU- 101 10.000% * 0.0203% (0.22 1.00 0.02 0.02) = 0.020%
QG1 VAL 38 - QB GLU- 101 10.000% * 0.0154% (0.17 1.00 0.02 0.02) = 0.015%
QG1 VAL 43 - QB GLU- 101 10.000% * 0.0123% (0.13 1.00 0.02 0.02) = 0.012%
Peak 2305 (0.87, 1.87, 30.87 ppm):
22 chemical-shift based assignments, quality = 0.767, support = 2.75, residual support = 13.6:
T QG2 THR 10 - QB GLU- 60 4.545% * 84.6303% (0.76 10.00 3.05 15.52) = 84.630% kept
QD1 LEU 7 - QB GLU- 60 4.545% * 7.1017% (0.97 1.00 1.32 4.07) = 7.102% kept
QD1 LEU 50 - QB GLU- 60 4.545% * 5.8473% (0.89 1.00 1.18 2.68) = 5.847% kept
QD1 LEU 68 - QB GLU- 60 4.545% * 0.8783% (0.55 1.00 0.29 0.31) = 0.878%
QD1 ILE 9 - QB GLU- 60 4.545% * 0.6329% (0.30 1.00 0.38 0.82) = 0.633%
T QG2 THR 10 - QB GLU- 101 4.545% * 0.2398% (0.22 10.00 0.02 0.02) = 0.240%
T QG2 VAL 39 - QB GLU- 60 4.545% * 0.2128% (0.19 10.00 0.02 0.02) = 0.213%
QG1 VAL 114 - QB GLU- 60 4.545% * 0.0781% (0.70 1.00 0.02 0.02) = 0.078%
QD2 LEU 37 - QB GLU- 60 4.545% * 0.0696% (0.63 1.00 0.02 0.02) = 0.070%
T QG2 VAL 39 - QB GLU- 101 4.545% * 0.0603% (0.05 10.00 0.02 0.02) = 0.060%
QG2 VAL 38 - QB GLU- 60 4.545% * 0.0442% (0.40 1.00 0.02 0.02) = 0.044%
QD1 LEU 7 - QB GLU- 101 4.545% * 0.0305% (0.27 1.00 0.02 0.02) = 0.030%
QD1 LEU 50 - QB GLU- 101 4.545% * 0.0281% (0.25 1.00 0.02 0.02) = 0.028%
QG1 VAL 84 - QB GLU- 60 4.545% * 0.0268% (0.24 1.00 0.02 0.02) = 0.027%
QG2 ILE 9 - QB GLU- 60 4.545% * 0.0239% (0.22 1.00 0.02 0.82) = 0.024%
QG1 VAL 114 - QB GLU- 101 4.545% * 0.0221% (0.20 1.00 0.02 0.02) = 0.022%
QD2 LEU 37 - QB GLU- 101 4.545% * 0.0197% (0.18 1.00 0.02 0.02) = 0.020%
QD1 LEU 68 - QB GLU- 101 4.545% * 0.0172% (0.16 1.00 0.02 0.02) = 0.017%
QG2 VAL 38 - QB GLU- 101 4.545% * 0.0125% (0.11 1.00 0.02 0.02) = 0.013%
QD1 ILE 9 - QB GLU- 101 4.545% * 0.0094% (0.08 1.00 0.02 0.02) = 0.009%
QG1 VAL 84 - QB GLU- 101 4.545% * 0.0076% (0.07 1.00 0.02 0.02) = 0.008%
QG2 ILE 9 - QB GLU- 101 4.545% * 0.0068% (0.06 1.00 0.02 0.02) = 0.007%
Peak 2306 (4.89, 1.87, 30.87 ppm):
4 chemical-shift based assignments, quality = 0.958, support = 4.0, residual support = 65.2:
O T HA GLU- 60 - QB GLU- 60 25.000% * 99.6888% (0.96 10.0 10.00 4.01 65.36) = 99.689% kept
T HA GLU- 60 - QB GLU- 101 25.000% * 0.2825% (0.27 1.0 10.00 0.02 0.02) = 0.282%
HA ASP- 83 - QB GLU- 60 25.000% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.022%
HA ASP- 83 - QB GLU- 101 25.000% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.006%
Peak 2307 (8.51, 2.02, 37.01 ppm):
4 chemical-shift based assignments, quality = 0.402, support = 3.46, residual support = 44.0:
HN GLU- 60 - HG3 GLU- 60 25.000% * 66.3496% (0.37 4.58 65.36) = 66.350% kept
HN ASN 12 - HG3 GLU- 60 25.000% * 26.7879% (0.47 1.46 2.43) = 26.788% kept
HN LEU 68 - HG3 GLU- 60 25.000% * 6.8009% (0.39 0.45 0.31) = 6.801% kept
HN TYR 22 - HG3 GLU- 60 25.000% * 0.0615% (0.08 0.02 0.02) = 0.062%
Peak 2308 (8.61, 2.02, 37.01 ppm):
5 chemical-shift based assignments, quality = 0.495, support = 3.87, residual support = 14.2:
HN LEU 61 - HG3 GLU- 60 20.000% * 61.7523% (0.51 5.31 19.79) = 61.752% kept
HN LEU 57 - HG3 GLU- 60 20.000% * 21.6813% (0.45 2.15 8.74) = 21.681% kept
HN MET 1 - HG3 GLU- 60 20.000% * 10.6419% (0.51 0.92 0.40) = 10.642% kept
HN VAL 82 - HG3 GLU- 60 20.000% * 5.8527% (0.45 0.58 0.02) = 5.853% kept
HN GLU- 19 - HG3 GLU- 60 20.000% * 0.0718% (0.16 0.02 0.02) = 0.072%
Peak 2309 (9.09, 2.02, 37.01 ppm):
2 chemical-shift based assignments, quality = 0.224, support = 1.43, residual support = 3.16:
HN ILE 48 - HG3 GLU- 60 50.000% * 94.2914% (0.23 1.51 3.35) = 94.291% kept
HN ARG+ 47 - HG3 GLU- 60 50.000% * 5.7086% (0.11 0.18 0.02) = 5.709% kept
Peak 2310 (8.85, 2.02, 37.01 ppm):
3 chemical-shift based assignments, quality = 0.16, support = 2.27, residual support = 3.85:
HN THR 62 - HG3 GLU- 60 33.333% * 94.8056% (0.14 2.40 4.06) = 94.806% kept
HN TYR 5 - HG3 GLU- 60 33.333% * 2.8189% (0.51 0.02 0.02) = 2.819% kept
HN MET 18 - HG3 GLU- 60 33.333% * 2.3756% (0.43 0.02 0.02) = 2.376% kept
Not enough quality.
Peak unassigned.
Peak 2311 (8.51, 2.34, 37.01 ppm):
4 chemical-shift based assignments, quality = 0.426, support = 3.58, residual support = 45.9:
HN GLU- 60 - HG2 GLU- 60 25.000% * 69.4242% (0.42 4.74 65.36) = 69.424% kept
HN ASN 12 - HG2 GLU- 60 25.000% * 19.5884% (0.53 1.05 2.43) = 19.588% kept
HN LEU 68 - HG2 GLU- 60 25.000% * 6.9550% (0.44 0.45 0.31) = 6.955% kept
HN TYR 22 - HG2 GLU- 60 25.000% * 4.0324% (0.09 1.30 0.02) = 4.032% kept
Peak 2312 (8.61, 2.34, 37.01 ppm):
5 chemical-shift based assignments, quality = 0.519, support = 4.07, residual support = 14.5:
HN LEU 61 - HG2 GLU- 60 20.000% * 66.8474% (0.53 5.59 19.79) = 66.847% kept
HN LEU 57 - HG2 GLU- 60 20.000% * 13.9300% (0.57 1.08 8.74) = 13.930% kept
HN MET 1 - HG2 GLU- 60 20.000% * 11.7836% (0.51 1.01 0.40) = 11.784% kept
HN VAL 82 - HG2 GLU- 60 20.000% * 7.3026% (0.37 0.87 0.02) = 7.303% kept
HN GLU- 19 - HG2 GLU- 60 20.000% * 0.1363% (0.30 0.02 0.02) = 0.136%
Peak 2313 (9.10, 2.34, 37.01 ppm):
1 chemical-shift based assignment, quality = 0.528, support = 0.868, residual support = 3.35:
HN ILE 48 - HG2 GLU- 60 100.000% *100.0000% (0.53 0.87 3.35) = 100.000% kept
Peak 2314 (8.61, 1.87, 30.87 ppm):
10 chemical-shift based assignments, quality = 0.929, support = 3.8, residual support = 13.8:
HN LEU 61 - QB GLU- 60 10.000% * 60.0215% (0.97 5.27 19.79) = 60.022% kept
HN LEU 57 - QB GLU- 60 10.000% * 22.0238% (0.84 2.23 8.74) = 22.024% kept
HN MET 1 - QB GLU- 60 10.000% * 10.5198% (0.97 0.93 0.40) = 10.520% kept
HN VAL 82 - QB GLU- 60 10.000% * 7.1036% (0.84 0.72 0.02) = 7.104% kept
HN GLU- 19 - QB GLU- 60 10.000% * 0.0703% (0.30 0.02 0.02) = 0.070%
HN LEU 61 - QB GLU- 101 10.000% * 0.0646% (0.27 0.02 0.02) = 0.065%
HN MET 1 - QB GLU- 101 10.000% * 0.0644% (0.27 0.02 0.02) = 0.064%
HN VAL 82 - QB GLU- 101 10.000% * 0.0560% (0.24 0.02 0.02) = 0.056%
HN LEU 57 - QB GLU- 101 10.000% * 0.0560% (0.24 0.02 0.02) = 0.056%
HN GLU- 19 - QB GLU- 101 10.000% * 0.0199% (0.08 0.02 0.02) = 0.020%
Peak 2315 (7.62, 1.98, 55.13 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 2316 (0.51, 1.77, 41.87 ppm):
1 chemical-shift based assignment, quality = 0.506, support = 4.86, residual support = 21.0:
QD1 LEU 28 - HB2 LEU 61 100.000% *100.0000% (0.51 4.86 21.03) = 100.000% kept
Peak 2317 (0.51, 1.25, 41.87 ppm):
1 chemical-shift based assignment, quality = 0.506, support = 3.33, residual support = 21.0:
QD1 LEU 28 - HB3 LEU 61 100.000% *100.0000% (0.51 3.33 21.03) = 100.000% kept
Peak 2318 (1.55, 1.25, 41.87 ppm):
9 chemical-shift based assignments, quality = 0.502, support = 5.26, residual support = 138.3:
O HG LEU 61 - HB3 LEU 61 11.111% * 91.4353% (0.51 10.0 5.67 151.20) = 91.435% kept
HB3 LYS+ 69 - HB3 LEU 61 11.111% * 5.4668% (0.52 1.0 1.19 0.72) = 5.467% kept
QD LYS+ 69 - HB3 LEU 61 11.111% * 1.8083% (0.33 1.0 0.61 0.72) = 1.808% kept
HB3 LYS+ 58 - HB3 LEU 61 11.111% * 0.7782% (0.33 1.0 0.27 0.02) = 0.778%
HD3 LYS+ 20 - HB3 LEU 61 11.111% * 0.3593% (0.51 1.0 0.08 0.02) = 0.359%
HG2 LYS+ 66 - HB3 LEU 61 11.111% * 0.0705% (0.39 1.0 0.02 0.02) = 0.071%
QD LYS+ 118 - HB3 LEU 61 11.111% * 0.0449% (0.25 1.0 0.02 0.02) = 0.045%
QD LYS+ 21 - HB3 LEU 61 11.111% * 0.0205% (0.11 1.0 0.02 0.02) = 0.021%
HG3 LYS+ 34 - HB3 LEU 61 11.111% * 0.0162% (0.09 1.0 0.02 0.02) = 0.016%
Peak 2319 (1.55, 1.77, 41.87 ppm):
10 chemical-shift based assignments, quality = 0.438, support = 5.3, residual support = 142.2:
O HG LEU 61 - HB2 LEU 61 10.000% * 94.0784% (0.45 10.0 1.00 5.63 151.20) = 94.078% kept
T HD3 LYS+ 20 - HB2 LEU 61 10.000% * 3.6970% (0.45 1.0 10.00 0.08 0.02) = 3.697% kept
HB3 LYS+ 58 - HB2 LEU 61 10.000% * 0.8646% (0.31 1.0 1.00 0.27 0.02) = 0.865%
QD LYS+ 69 - HB2 LEU 61 10.000% * 0.6701% (0.45 1.0 1.00 0.14 0.72) = 0.670%
HB3 LYS+ 69 - HB2 LEU 61 10.000% * 0.5252% (0.49 1.0 1.00 0.10 0.72) = 0.525%
HG2 LYS+ 66 - HB2 LEU 61 10.000% * 0.0571% (0.27 1.0 1.00 0.02 0.02) = 0.057%
HG3 LYS+ 34 - HB2 LEU 61 10.000% * 0.0370% (0.18 1.0 1.00 0.02 0.02) = 0.037%
QD LYS+ 118 - HB2 LEU 61 10.000% * 0.0302% (0.14 1.0 1.00 0.02 0.02) = 0.030%
QD LYS+ 58 - HB2 LEU 61 10.000% * 0.0215% (0.10 1.0 1.00 0.02 0.02) = 0.021%
HG2 ARG+ 47 - HB2 LEU 61 10.000% * 0.0190% (0.09 1.0 1.00 0.02 0.96) = 0.019%
Peak 2320 (4.65, 1.77, 41.87 ppm):
6 chemical-shift based assignments, quality = 0.498, support = 5.38, residual support = 136.2:
O T HA LEU 61 - HB2 LEU 61 16.667% * 90.0253% (0.50 10.0 10.00 5.85 151.20) = 90.025% kept
HA ARG+ 47 - HB2 LEU 61 16.667% * 6.0646% (0.51 1.0 1.00 1.31 0.96) = 6.065% kept
HA SER 67 - HB2 LEU 61 16.667% * 3.7663% (0.50 1.0 1.00 0.84 0.02) = 3.766% kept
HA PRO 17 - HB2 LEU 61 16.667% * 0.0677% (0.37 1.0 1.00 0.02 0.02) = 0.068%
HA ASP- 15 - HB2 LEU 61 16.667% * 0.0528% (0.29 1.0 1.00 0.02 0.02) = 0.053%
HA MET 18 - HB2 LEU 61 16.667% * 0.0233% (0.13 1.0 1.00 0.02 0.02) = 0.023%
Peak 2321 (4.65, 1.25, 41.87 ppm):
6 chemical-shift based assignments, quality = 0.498, support = 5.59, residual support = 142.3:
O T HA LEU 61 - HB3 LEU 61 16.667% * 94.0688% (0.50 10.0 10.00 5.90 151.20) = 94.069% kept
HA ARG+ 47 - HB3 LEU 61 16.667% * 4.1877% (0.51 1.0 1.00 0.87 0.96) = 4.188% kept
HA SER 67 - HB3 LEU 61 16.667% * 1.5933% (0.50 1.0 1.00 0.34 0.02) = 1.593% kept
HA PRO 17 - HB3 LEU 61 16.667% * 0.0708% (0.37 1.0 1.00 0.02 0.02) = 0.071%
HA ASP- 15 - HB3 LEU 61 16.667% * 0.0552% (0.29 1.0 1.00 0.02 0.02) = 0.055%
HA MET 18 - HB3 LEU 61 16.667% * 0.0243% (0.13 1.0 1.00 0.02 0.02) = 0.024%
Peak 2322 (4.65, 0.75, 25.04 ppm):
6 chemical-shift based assignments, quality = 0.802, support = 3.64, residual support = 95.7:
T HA LEU 61 - QD1 LEU 61 16.667% * 63.0635% (0.75 10.00 5.23 151.20) = 63.063% kept
T HA ARG+ 47 - QD1 LEU 61 16.667% * 35.9786% (0.91 10.00 0.95 0.96) = 35.979% kept
HA SER 67 - QD1 LEU 61 16.667% * 0.8025% (0.75 1.00 0.25 0.02) = 0.802%
HA PRO 17 - QD1 LEU 61 16.667% * 0.0727% (0.87 1.00 0.02 0.02) = 0.073%
HA ASP- 15 - QD1 LEU 61 16.667% * 0.0631% (0.75 1.00 0.02 0.02) = 0.063%
HA THR 42 - QD1 LEU 61 16.667% * 0.0196% (0.23 1.00 0.02 0.02) = 0.020%
Peak 2323 (8.60, 1.77, 41.87 ppm):
5 chemical-shift based assignments, quality = 0.398, support = 6.37, residual support = 132.9:
O HN LEU 61 - HB2 LEU 61 20.000% * 87.8574% (0.39 10.0 7.11 151.20) = 87.857% kept
HN LEU 57 - HB2 LEU 61 20.000% * 6.6816% (0.51 1.0 1.19 0.52) = 6.682% kept
HN MET 1 - HB2 LEU 61 20.000% * 4.6640% (0.37 1.0 1.12 0.14) = 4.664% kept
HN VAL 82 - HB2 LEU 61 20.000% * 0.7135% (0.23 1.0 0.28 0.02) = 0.713%
HN GLU- 19 - HB2 LEU 61 20.000% * 0.0835% (0.37 1.0 0.02 0.02) = 0.083%
Peak 2324 (8.61, 1.25, 41.87 ppm):
5 chemical-shift based assignments, quality = 0.493, support = 6.62, residual support = 133.1:
O HN LEU 61 - HB3 LEU 61 20.000% * 88.0171% (0.50 10.0 7.37 151.20) = 88.017% kept
HN LEU 57 - HB3 LEU 61 20.000% * 5.7085% (0.50 1.0 1.30 0.52) = 5.708% kept
HN MET 1 - HB3 LEU 61 20.000% * 5.3168% (0.49 1.0 1.23 0.14) = 5.317% kept
HN VAL 82 - HB3 LEU 61 20.000% * 0.9167% (0.37 1.0 0.28 0.02) = 0.917%
HN GLU- 19 - HB3 LEU 61 20.000% * 0.0409% (0.23 1.0 0.02 0.02) = 0.041%
Peak 2325 (8.60, 0.75, 25.04 ppm):
5 chemical-shift based assignments, quality = 0.733, support = 5.27, residual support = 116.3:
HN LEU 61 - QD1 LEU 61 20.000% * 76.8505% (0.72 6.63 151.20) = 76.850% kept
HN LEU 57 - QD1 LEU 61 20.000% * 12.2032% (0.92 0.82 0.52) = 12.203% kept
HN MET 1 - QD1 LEU 61 20.000% * 8.8431% (0.68 0.80 0.14) = 8.843% kept
HN VAL 82 - QD1 LEU 61 20.000% * 1.8829% (0.42 0.28 0.02) = 1.883% kept
HN GLU- 19 - QD1 LEU 61 20.000% * 0.2203% (0.68 0.02 0.02) = 0.220%
Peak 2326 (8.36, 0.75, 25.04 ppm):
10 chemical-shift based assignments, quality = 0.582, support = 0.711, residual support = 0.58:
HN ASN 88 - QD1 LEU 61 10.000% * 28.1770% (0.46 1.05 0.85) = 28.177% kept
HN THR 11 - QD1 LEU 61 10.000% * 25.7686% (0.75 0.58 0.55) = 25.769% kept
HN LEU 50 - QD1 LEU 61 10.000% * 22.4848% (0.42 0.91 0.87) = 22.485% kept
HN ASP- 104 - QD1 LEU 61 10.000% * 16.2528% (0.91 0.30 0.02) = 16.253% kept
HN ASP- 83 - QD1 LEU 61 10.000% * 3.4583% (0.19 0.32 0.02) = 3.458% kept
HN ASP- 105 - QD1 LEU 61 10.000% * 2.2446% (0.46 0.08 0.02) = 2.245% kept
HN VAL 4 - QD1 LEU 61 10.000% * 0.7603% (0.65 0.02 0.02) = 0.760%
HN GLU- 3 - QD1 LEU 61 10.000% * 0.4154% (0.35 0.02 0.02) = 0.415%
HN ASP- 112 - QD1 LEU 61 10.000% * 0.2191% (0.19 0.02 0.02) = 0.219%
HN GLU- 101 - QD1 LEU 61 10.000% * 0.2191% (0.19 0.02 0.02) = 0.219%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2328 (8.61, 1.54, 26.98 ppm):
5 chemical-shift based assignments, quality = 0.948, support = 5.63, residual support = 119.5:
HN LEU 61 - HG LEU 61 20.000% * 78.9966% (0.96 6.93 151.20) = 78.997% kept
HN LEU 57 - HG LEU 61 20.000% * 9.6329% (0.96 0.84 0.52) = 9.633% kept
HN MET 1 - HG LEU 61 20.000% * 8.8893% (0.94 0.80 0.14) = 8.889% kept
HN VAL 82 - HG LEU 61 20.000% * 2.3753% (0.72 0.28 0.02) = 2.375% kept
HN GLU- 19 - HG LEU 61 20.000% * 0.1059% (0.44 0.02 0.02) = 0.106%
Peak 2329 (8.61, 0.81, 63.87 ppm):
5 chemical-shift based assignments, quality = 0.957, support = 6.19, residual support = 118.9:
HN LEU 61 - QD2 LEU 61 20.000% * 78.5980% (0.97 7.64 151.20) = 78.598% kept
HN MET 1 - QD2 LEU 61 20.000% * 10.3627% (0.95 1.03 0.14) = 10.363% kept
HN LEU 57 - QD2 LEU 61 20.000% * 8.7995% (0.97 0.85 0.52) = 8.799% kept
HN VAL 82 - QD2 LEU 61 20.000% * 2.1442% (0.73 0.28 0.02) = 2.144% kept
HN GLU- 19 - QD2 LEU 61 20.000% * 0.0956% (0.45 0.02 0.02) = 0.096%
Peak 2330 (8.09, 0.81, 63.87 ppm):
7 chemical-shift based assignments, quality = 0.588, support = 0.207, residual support = 0.345:
HN ASP- 30 - QD2 LEU 61 14.286% * 43.0835% (0.49 0.33 0.13) = 43.084% kept
HN LEU 71 - QD2 LEU 61 14.286% * 24.4523% (0.95 0.10 1.15) = 24.452% kept
HN THR 2 - QD2 LEU 61 14.286% * 11.3844% (0.49 0.09 0.02) = 11.384% kept
HN GLU- 8 - QD2 LEU 61 14.286% * 10.6054% (0.15 0.26 0.02) = 10.605% kept
HN ASP- 54 - QD2 LEU 61 14.286% * 4.4303% (0.84 0.02 0.02) = 4.430% kept
HN THR 106 - QD2 LEU 61 14.286% * 4.0535% (0.76 0.02 0.02) = 4.053% kept
HN LYS+ 119 - QD2 LEU 61 14.286% * 1.9907% (0.38 0.02 0.02) = 1.991% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2331 (8.82, 0.81, 63.87 ppm):
2 chemical-shift based assignments, quality = 0.863, support = 5.77, residual support = 30.8:
HN THR 62 - QD2 LEU 61 50.000% * 81.9730% (0.95 6.44 37.18) = 81.973% kept
HN ARG+ 78 - QD2 LEU 61 50.000% * 18.0270% (0.49 2.75 1.93) = 18.027% kept
Peak 2332 (0.49, 4.49, 61.93 ppm):
1 chemical-shift based assignment, quality = 0.479, support = 2.83, residual support = 16.0:
T QD1 LEU 28 - HA THR 62 100.000% *100.0000% (0.48 10.00 2.83 16.01) = 100.000% kept
Peak 2333 (8.82, 4.27, 29.57 ppm):
2 chemical-shift based assignments, quality = 0.833, support = 4.92, residual support = 36.7:
O HN THR 62 - HB THR 62 50.000% * 98.9420% (0.84 10.0 4.97 37.08) = 98.942% kept
HN ARG+ 78 - HB THR 62 50.000% * 1.0580% (0.65 1.0 0.28 0.02) = 1.058% kept
Peak 2334 (8.82, 4.49, 61.93 ppm):
2 chemical-shift based assignments, quality = 0.815, support = 5.37, residual support = 35.5:
O HN THR 62 - HA THR 62 50.000% * 95.7994% (0.82 10.0 5.56 37.08) = 95.799% kept
HN ARG+ 78 - HA THR 62 50.000% * 4.2006% (0.64 1.0 1.13 0.02) = 4.201% kept
Peak 2335 (7.25, 4.27, 29.57 ppm):
4 chemical-shift based assignments, quality = 0.464, support = 3.02, residual support = 17.4:
HN ASP- 63 - HB THR 62 25.000% * 83.5593% (0.45 3.52 20.86) = 83.559% kept
QD PHE 16 - HB THR 62 25.000% * 15.1232% (0.53 0.54 0.11) = 15.123% kept
HN MET 46 - HB THR 62 25.000% * 1.0228% (0.97 0.02 0.02) = 1.023% kept
QE PHE 91 - HB THR 62 25.000% * 0.2947% (0.28 0.02 0.02) = 0.295%
Peak 2336 (2.60, 3.53, 46.72 ppm):
8 chemical-shift based assignments, quality = 0.684, support = 5.93, residual support = 77.2:
QB ASN 29 - HA2 GLY 64 12.500% * 92.6284% (0.69 6.38 83.33) = 92.628% kept
HB3 ASP- 6 - HA2 GLY 64 12.500% * 5.4990% (0.76 0.35 0.02) = 5.499% kept
HB3 ASP- 75 - HA2 GLY 64 12.500% * 0.3766% (0.90 0.02 0.02) = 0.377%
HB3 HIS 80 - HA2 GLY 64 12.500% * 0.3724% (0.89 0.02 0.02) = 0.372%
HB3 ASP- 93 - HA2 GLY 64 12.500% * 0.3594% (0.86 0.02 0.02) = 0.359%
HB3 TYR 5 - HA2 GLY 64 12.500% * 0.3173% (0.76 0.02 0.02) = 0.317%
QE LYS+ 99 - HA2 GLY 64 12.500% * 0.3042% (0.73 0.02 0.02) = 0.304%
QG MET 18 - HA2 GLY 64 12.500% * 0.1426% (0.34 0.02 0.02) = 0.143%
Peak 2337 (2.09, 3.53, 46.72 ppm):
7 chemical-shift based assignments, quality = 0.853, support = 7.31, residual support = 120.8:
T HB2 LEU 28 - HA2 GLY 64 14.286% * 94.8235% (0.86 10.00 7.66 127.31) = 94.823% kept
HG3 GLN 56 - HA2 GLY 64 14.286% * 4.3312% (0.90 1.00 0.87 1.63) = 4.331% kept
HB2 GLN 56 - HA2 GLY 64 14.286% * 0.7182% (0.18 1.00 0.72 1.63) = 0.718%
HB VAL 43 - HA2 GLY 64 14.286% * 0.0648% (0.59 1.00 0.02 0.02) = 0.065%
HB2 LEU 31 - HA2 GLY 64 14.286% * 0.0223% (0.20 1.00 0.02 0.02) = 0.022%
HB VAL 38 - HA2 GLY 64 14.286% * 0.0223% (0.20 1.00 0.02 0.02) = 0.022%
HB2 LYS+ 34 - HA2 GLY 64 14.286% * 0.0176% (0.16 1.00 0.02 0.02) = 0.018%
Peak 2338 (1.34, 3.53, 46.72 ppm):
11 chemical-shift based assignments, quality = 0.836, support = 6.87, residual support = 112.2:
HB3 LEU 28 - HA2 GLY 64 9.091% * 88.1538% (0.89 7.66 127.31) = 88.154% kept
QG2 THR 10 - HA2 GLY 64 9.091% * 5.8959% (0.27 1.69 0.27) = 5.896% kept
HB3 LEU 35 - HA2 GLY 64 9.091% * 3.7967% (0.81 0.36 0.02) = 3.797% kept
HB3 LYS+ 58 - HA2 GLY 64 9.091% * 1.0109% (0.55 0.14 0.02) = 1.011% kept
HB2 LYS+ 20 - HA2 GLY 64 9.091% * 0.2300% (0.89 0.02 0.02) = 0.230%
QG LYS+ 120 - HA2 GLY 64 9.091% * 0.2105% (0.81 0.02 0.02) = 0.210%
QG LYS+ 109 - HA2 GLY 64 9.091% * 0.1704% (0.66 0.02 0.02) = 0.170%
HG3 ARG+ 47 - HA2 GLY 64 9.091% * 0.1704% (0.66 0.02 0.02) = 0.170%
HG3 LYS+ 58 - HA2 GLY 64 9.091% * 0.1329% (0.51 0.02 0.02) = 0.133%
HG2 LYS+ 20 - HA2 GLY 64 9.091% * 0.1142% (0.44 0.02 0.02) = 0.114%
HB3 LEU 7 - HA2 GLY 64 9.091% * 0.1142% (0.44 0.02 0.02) = 0.114%
Peak 2339 (0.80, 3.53, 46.72 ppm):
4 chemical-shift based assignments, quality = 0.879, support = 8.09, residual support = 119.1:
T QD2 LEU 28 - HA2 GLY 64 25.000% * 93.5155% (0.90 10.00 8.56 127.31) = 93.515% kept
QG2 THR 10 - HA2 GLY 64 25.000% * 4.6060% (0.53 1.00 1.69 0.27) = 4.606% kept
QD2 LEU 7 - HA2 GLY 64 25.000% * 1.5217% (0.88 1.00 0.33 0.02) = 1.522% kept
QD2 LEU 61 - HA2 GLY 64 25.000% * 0.3568% (0.48 1.00 0.14 0.02) = 0.357%
Peak 2340 (0.51, 3.53, 46.72 ppm):
1 chemical-shift based assignment, quality = 0.905, support = 10.4, residual support = 127.3:
T QD1 LEU 28 - HA2 GLY 64 100.000% *100.0000% (0.91 10.00 10.38 127.31) = 100.000% kept
Peak 2341 (2.60, 3.84, 46.72 ppm):
8 chemical-shift based assignments, quality = 0.702, support = 5.49, residual support = 76.8:
T QB ASN 29 - HA1 GLY 64 12.500% * 92.1743% (0.70 10.00 5.88 83.33) = 92.174% kept
HB3 ASP- 75 - HA1 GLY 64 12.500% * 6.4664% (0.91 1.00 1.08 0.02) = 6.466% kept
HB3 ASP- 6 - HA1 GLY 64 12.500% * 0.5913% (0.76 1.00 0.12 0.02) = 0.591%
HB3 TYR 5 - HA1 GLY 64 12.500% * 0.3939% (0.76 1.00 0.08 0.02) = 0.394%
HB3 HIS 80 - HA1 GLY 64 12.500% * 0.1182% (0.90 1.00 0.02 0.02) = 0.118%
HB3 ASP- 93 - HA1 GLY 64 12.500% * 0.1141% (0.86 1.00 0.02 0.02) = 0.114%
QE LYS+ 99 - HA1 GLY 64 12.500% * 0.0966% (0.73 1.00 0.02 0.02) = 0.097%
QG MET 18 - HA1 GLY 64 12.500% * 0.0453% (0.34 1.00 0.02 0.02) = 0.045%
Peak 2342 (2.09, 3.84, 46.72 ppm):
7 chemical-shift based assignments, quality = 0.846, support = 5.54, residual support = 116.4:
T HB2 LEU 28 - HA1 GLY 64 14.286% * 91.3793% (0.86 10.00 5.98 127.31) = 91.379% kept
HG3 GLN 56 - HA1 GLY 64 14.286% * 5.5872% (0.91 1.00 1.17 1.63) = 5.587% kept
T HB2 LEU 31 - HA1 GLY 64 14.286% * 1.8619% (0.20 10.00 0.17 0.02) = 1.862% kept
HB2 GLN 56 - HA1 GLY 64 14.286% * 1.0707% (0.18 1.00 1.12 1.63) = 1.071% kept
HB VAL 43 - HA1 GLY 64 14.286% * 0.0625% (0.59 1.00 0.02 0.02) = 0.062%
HB VAL 38 - HA1 GLY 64 14.286% * 0.0215% (0.20 1.00 0.02 0.02) = 0.022%
HB2 LYS+ 34 - HA1 GLY 64 14.286% * 0.0169% (0.16 1.00 0.02 0.02) = 0.017%
Peak 2343 (1.34, 3.84, 46.72 ppm):
11 chemical-shift based assignments, quality = 0.822, support = 5.11, residual support = 105.7:
HB3 LEU 28 - HA1 GLY 64 9.091% * 83.0366% (0.90 5.98 127.31) = 83.037% kept
QG2 THR 10 - HA1 GLY 64 9.091% * 6.8153% (0.27 1.61 0.27) = 6.815% kept
HB3 LEU 35 - HA1 GLY 64 9.091% * 5.0215% (0.82 0.40 0.02) = 5.022% kept
HB3 LEU 7 - HA1 GLY 64 9.091% * 2.6644% (0.44 0.39 0.02) = 2.664% kept
HB3 LYS+ 58 - HA1 GLY 64 9.091% * 1.2205% (0.55 0.14 0.02) = 1.221% kept
HB2 LYS+ 20 - HA1 GLY 64 9.091% * 0.2777% (0.90 0.02 0.02) = 0.278%
QG LYS+ 120 - HA1 GLY 64 9.091% * 0.2541% (0.82 0.02 0.02) = 0.254%
QG LYS+ 109 - HA1 GLY 64 9.091% * 0.2058% (0.66 0.02 0.02) = 0.206%
HG3 ARG+ 47 - HA1 GLY 64 9.091% * 0.2058% (0.66 0.02 0.02) = 0.206%
HG3 LYS+ 58 - HA1 GLY 64 9.091% * 0.1604% (0.52 0.02 0.02) = 0.160%
HG2 LYS+ 20 - HA1 GLY 64 9.091% * 0.1379% (0.44 0.02 0.02) = 0.138%
Peak 2344 (0.80, 3.84, 46.72 ppm):
5 chemical-shift based assignments, quality = 0.619, support = 3.48, residual support = 46.6:
T QG2 THR 10 - HA1 GLY 64 20.000% * 62.1741% (0.55 10.00 1.61 0.27) = 62.174% kept
QD2 LEU 28 - HA1 GLY 64 20.000% * 36.4685% (0.76 1.00 6.79 127.31) = 36.468% kept
QD2 LEU 61 - HA1 GLY 64 20.000% * 0.7398% (0.73 1.00 0.14 0.02) = 0.740%
QD2 LEU 7 - HA1 GLY 64 20.000% * 0.5978% (0.70 1.00 0.12 0.02) = 0.598%
HG LEU 71 - HA1 GLY 64 20.000% * 0.0198% (0.14 1.00 0.02 0.02) = 0.020%
Peak 2345 (0.50, 3.84, 46.72 ppm):
1 chemical-shift based assignment, quality = 0.864, support = 8.86, residual support = 127.3:
T QD1 LEU 28 - HA1 GLY 64 100.000% *100.0000% (0.86 10.00 8.86 127.31) = 100.000% kept
Peak 2346 (4.31, 3.53, 46.72 ppm):
10 chemical-shift based assignments, quality = 0.515, support = 2.93, residual support = 17.5:
HB2 SER 27 - HA2 GLY 64 10.000% * 35.2540% (0.48 3.87 5.44) = 35.254% kept
HA ASN 29 - HA2 GLY 64 10.000% * 18.3035% (0.16 6.04 83.33) = 18.303% kept
HA ASP- 55 - HA2 GLY 64 10.000% * 17.6947% (0.81 1.14 0.31) = 17.695% kept
HA ASP- 75 - HA2 GLY 64 10.000% * 12.8555% (0.62 1.08 0.02) = 12.856% kept
HA SER 95 - HA2 GLY 64 10.000% * 10.7756% (0.79 0.72 0.32) = 10.776% kept
HA LYS+ 66 - HA2 GLY 64 10.000% * 4.1804% (0.20 1.08 5.98) = 4.180% kept
HA LYS+ 69 - HA2 GLY 64 10.000% * 0.4526% (0.25 0.09 0.02) = 0.453%
HA VAL 82 - HA2 GLY 64 10.000% * 0.3340% (0.88 0.02 0.02) = 0.334%
HA LYS+ 109 - HA2 GLY 64 10.000% * 0.0962% (0.25 0.02 0.02) = 0.096%
HA THR 111 - HA2 GLY 64 10.000% * 0.0534% (0.14 0.02 0.02) = 0.053%
Peak 2347 (4.69, 3.53, 46.72 ppm):
5 chemical-shift based assignments, quality = 0.775, support = 4.51, residual support = 5.75:
HA SER 27 - HA2 GLY 64 20.000% * 59.9947% (0.90 5.40 5.44) = 59.995% kept
HA ASP- 63 - HA2 GLY 64 20.000% * 29.0805% (0.59 4.01 8.46) = 29.081% kept
HA ASN 88 - HA2 GLY 64 20.000% * 9.0686% (0.69 1.06 0.30) = 9.069% kept
HA ASP- 52 - HA2 GLY 64 20.000% * 1.0835% (0.20 0.43 0.02) = 1.084% kept
HA MET 18 - HA2 GLY 64 20.000% * 0.7727% (0.76 0.08 0.02) = 0.773%
Peak 2348 (4.32, 3.84, 46.72 ppm):
9 chemical-shift based assignments, quality = 0.713, support = 2.13, residual support = 20.7:
T HA ASP- 55 - HA1 GLY 64 11.111% * 51.5994% (0.91 10.00 1.46 0.31) = 51.599% kept
T HA ASN 29 - HA1 GLY 64 11.111% * 24.2236% (0.31 10.00 4.81 83.33) = 24.224% kept
T HA SER 95 - HA1 GLY 64 11.111% * 15.2789% (0.91 10.00 0.43 0.32) = 15.279% kept
HB2 SER 27 - HA1 GLY 64 11.111% * 3.6297% (0.28 1.00 3.31 5.44) = 3.630% kept
T HA LYS+ 69 - HA1 GLY 64 11.111% * 2.8097% (0.44 10.00 0.16 0.02) = 2.810% kept
HA LYS+ 66 - HA1 GLY 64 11.111% * 1.7553% (0.38 1.00 1.20 5.98) = 1.755% kept
T HA ASP- 75 - HA1 GLY 64 11.111% * 0.6369% (0.82 10.00 0.02 0.02) = 0.637%
HA VAL 82 - HA1 GLY 64 11.111% * 0.0569% (0.73 1.00 0.02 0.02) = 0.057%
HA LYS+ 109 - HA1 GLY 64 11.111% * 0.0096% (0.12 1.00 0.02 0.02) = 0.010%
Peak 2349 (4.69, 3.84, 46.72 ppm):
5 chemical-shift based assignments, quality = 0.788, support = 3.24, residual support = 5.89:
HA ASP- 63 - HA1 GLY 64 20.000% * 43.9438% (0.79 3.90 8.46) = 43.944% kept
HA SER 27 - HA1 GLY 64 20.000% * 39.2902% (0.79 3.49 5.44) = 39.290% kept
HA ASN 88 - HA1 GLY 64 20.000% * 13.0714% (0.86 1.06 0.30) = 13.071% kept
HA ASP- 52 - HA1 GLY 64 20.000% * 2.5718% (0.38 0.48 0.02) = 2.572% kept
HA MET 18 - HA1 GLY 64 20.000% * 1.1228% (0.55 0.14 0.02) = 1.123% kept
Peak 2350 (7.99, 3.84, 46.72 ppm):
4 chemical-shift based assignments, quality = 0.815, support = 4.93, residual support = 26.8:
O HN ALA 65 - HA1 GLY 64 25.000% * 98.3187% (0.82 10.0 5.00 27.23) = 98.319% kept
HD21 ASN 12 - HA1 GLY 64 25.000% * 1.5736% (0.59 1.0 0.44 0.14) = 1.574% kept
HN ALA 24 - HA1 GLY 64 25.000% * 0.0665% (0.55 1.0 0.02 0.02) = 0.066%
HN LYS+ 109 - HA1 GLY 64 25.000% * 0.0411% (0.34 1.0 0.02 0.02) = 0.041%
Peak 2351 (8.17, 3.84, 46.72 ppm):
10 chemical-shift based assignments, quality = 0.484, support = 3.26, residual support = 15.1:
O HN GLY 64 - HA1 GLY 64 10.000% * 91.0293% (0.48 10.0 3.54 16.62) = 91.029% kept
HN MET 96 - HA1 GLY 64 10.000% * 3.7010% (0.76 1.0 0.51 0.02) = 3.701% kept
HN LEU 31 - HA1 GLY 64 10.000% * 2.0523% (0.44 1.0 0.49 0.02) = 2.052% kept
HN GLY 86 - HA1 GLY 64 10.000% * 1.8469% (0.48 1.0 0.41 0.02) = 1.847% kept
HN GLY 108 - HA1 GLY 64 10.000% * 0.7630% (0.82 1.0 0.10 0.02) = 0.763%
HN LYS+ 99 - HA1 GLY 64 10.000% * 0.1552% (0.82 1.0 0.02 0.02) = 0.155%
HN TYR 107 - HA1 GLY 64 10.000% * 0.1445% (0.76 1.0 0.02 0.02) = 0.145%
HN SER 113 - HA1 GLY 64 10.000% * 0.1188% (0.63 1.0 0.02 0.02) = 0.119%
HN GLY 87 - HA1 GLY 64 10.000% * 0.0980% (0.52 1.0 0.02 0.02) = 0.098%
HN ALA 116 - HA1 GLY 64 10.000% * 0.0910% (0.48 1.0 0.02 0.02) = 0.091%
Peak 2352 (7.37, 3.84, 46.72 ppm):
3 chemical-shift based assignments, quality = 0.653, support = 3.2, residual support = 5.15:
HN LYS+ 66 - HA1 GLY 64 33.333% * 85.7380% (0.70 3.59 5.98) = 85.738% kept
HD22 ASN 12 - HA1 GLY 64 33.333% * 12.4297% (0.38 0.97 0.14) = 12.430% kept
QE PHE 16 - HA1 GLY 64 33.333% * 1.8323% (0.41 0.13 0.02) = 1.832% kept
Peak 2353 (7.05, 3.84, 46.72 ppm):
2 chemical-shift based assignments, quality = 0.589, support = 8.17, residual support = 83.0:
HD22 ASN 29 - HA1 GLY 64 50.000% * 99.6530% (0.59 8.20 83.33) = 99.653% kept
QD TYR 100 - HA1 GLY 64 50.000% * 0.3470% (0.84 0.02 0.02) = 0.347%
Peak 2354 (9.33, 3.84, 46.72 ppm):
1 chemical-shift based assignment, quality = 0.445, support = 8.72, residual support = 83.3:
HN ASN 29 - HA1 GLY 64 100.000% *100.0000% (0.44 8.72 83.33) = 100.000% kept
Peak 2355 (7.99, 3.53, 46.72 ppm):
4 chemical-shift based assignments, quality = 0.904, support = 4.59, residual support = 27.2:
O HN ALA 65 - HA2 GLY 64 25.000% * 99.8146% (0.91 10.0 4.60 27.23) = 99.815% kept
HN ALA 24 - HA2 GLY 64 25.000% * 0.0836% (0.76 1.0 0.02 0.02) = 0.084%
HN LYS+ 109 - HA2 GLY 64 25.000% * 0.0607% (0.55 1.0 0.02 0.02) = 0.061%
HD21 ASN 12 - HA2 GLY 64 25.000% * 0.0411% (0.37 1.0 0.02 0.14) = 0.041%
Peak 2356 (8.18, 3.53, 46.72 ppm):
10 chemical-shift based assignments, quality = 0.693, support = 3.19, residual support = 15.9:
O HN GLY 64 - HA2 GLY 64 10.000% * 95.8246% (0.69 10.0 3.32 16.62) = 95.825% kept
HN MET 96 - HA2 GLY 64 10.000% * 1.9037% (0.89 1.0 0.31 0.02) = 1.904% kept
HN GLY 86 - HA2 GLY 64 10.000% * 1.6590% (0.69 1.0 0.35 0.02) = 1.659% kept
HN LYS+ 99 - HA2 GLY 64 10.000% * 0.1251% (0.91 1.0 0.02 0.02) = 0.125%
HN GLY 108 - HA2 GLY 64 10.000% * 0.1251% (0.91 1.0 0.02 0.02) = 0.125%
HN GLY 87 - HA2 GLY 64 10.000% * 0.1004% (0.73 1.0 0.02 0.02) = 0.100%
HN LEU 31 - HA2 GLY 64 10.000% * 0.0910% (0.66 1.0 0.02 0.02) = 0.091%
HN TYR 107 - HA2 GLY 64 10.000% * 0.0761% (0.55 1.0 0.02 0.02) = 0.076%
HN SER 113 - HA2 GLY 64 10.000% * 0.0562% (0.41 1.0 0.02 0.02) = 0.056%
HN ALA 116 - HA2 GLY 64 10.000% * 0.0387% (0.28 1.0 0.02 0.02) = 0.039%
Peak 2357 (8.31, 3.53, 46.72 ppm):
9 chemical-shift based assignments, quality = 0.718, support = 4.96, residual support = 101.3:
HN LEU 28 - HA2 GLY 64 11.111% * 79.3521% (0.76 5.92 127.31) = 79.352% kept
HN GLN 56 - HA2 GLY 64 11.111% * 16.6092% (0.62 1.51 1.63) = 16.609% kept
HN ASP- 55 - HA2 GLY 64 11.111% * 1.6214% (0.14 0.66 0.31) = 1.621% kept
HN MET 102 - HA2 GLY 64 11.111% * 1.5425% (0.73 0.12 0.02) = 1.542% kept
HN ASP- 83 - HA2 GLY 64 11.111% * 0.3729% (0.20 0.10 0.02) = 0.373%
HN VAL 39 - HA2 GLY 64 11.111% * 0.2876% (0.81 0.02 0.02) = 0.288%
HN ASP- 112 - HA2 GLY 64 11.111% * 0.0714% (0.20 0.02 0.02) = 0.071%
HN SER 103 - HA2 GLY 64 11.111% * 0.0714% (0.20 0.02 0.02) = 0.071%
HN GLU- 101 - HA2 GLY 64 11.111% * 0.0714% (0.20 0.02 0.02) = 0.071%
Peak 2359 (9.34, 3.53, 46.72 ppm):
1 chemical-shift based assignment, quality = 0.694, support = 10.0, residual support = 83.3:
HN ASN 29 - HA2 GLY 64 100.000% *100.0000% (0.69 10.03 83.33) = 100.000% kept
Peak 2360 (3.88, 4.35, 52.55 ppm):
10 chemical-shift based assignments, quality = 0.738, support = 1.48, residual support = 1.73:
T HB3 SER 67 - HA ALA 65 10.000% * 94.4429% (0.75 10.00 1.54 1.81) = 94.443% kept
HA LEU 68 - HA ALA 65 10.000% * 4.0264% (0.82 1.00 0.59 0.53) = 4.026% kept
HA LYS+ 33 - HA ALA 65 10.000% * 0.5710% (0.77 1.00 0.09 0.02) = 0.571%
HB3 SER 27 - HA ALA 65 10.000% * 0.3675% (0.22 1.00 0.20 1.29) = 0.368%
HB3 SER 45 - HA ALA 65 10.000% * 0.1357% (0.82 1.00 0.02 0.02) = 0.136%
HA VAL 38 - HA ALA 65 10.000% * 0.1177% (0.72 1.00 0.02 0.02) = 0.118%
HA1 GLY 108 - HA ALA 65 10.000% * 0.1123% (0.68 1.00 0.02 0.02) = 0.112%
HA VAL 39 - HA ALA 65 10.000% * 0.0832% (0.51 1.00 0.02 0.02) = 0.083%
QB SER 95 - HA ALA 65 10.000% * 0.0716% (0.43 1.00 0.02 0.02) = 0.072%
HB THR 41 - HA ALA 65 10.000% * 0.0716% (0.43 1.00 0.02 0.02) = 0.072%
Peak 2361 (3.86, 1.40, 60.96 ppm):
11 chemical-shift based assignments, quality = 0.394, support = 2.09, residual support = 10.8:
HA1 GLY 64 - QB ALA 65 9.091% * 37.2028% (0.30 3.45 27.23) = 37.203% kept
HB3 SER 67 - QB ALA 65 9.091% * 30.5752% (0.45 1.88 1.81) = 30.575% kept
HA LEU 68 - QB ALA 65 9.091% * 15.6878% (0.36 1.22 0.53) = 15.688% kept
HA VAL 39 - QB ALA 65 9.091% * 6.8508% (0.67 0.29 0.02) = 6.851% kept
HA1 GLY 108 - QB ALA 65 9.091% * 5.0541% (0.52 0.27 0.02) = 5.054% kept
HD2 PRO 17 - QB ALA 65 9.091% * 2.9390% (0.52 0.16 0.02) = 2.939% kept
QB SER 95 - QB ALA 65 9.091% * 0.5150% (0.72 0.02 0.02) = 0.515%
HB THR 41 - QB ALA 65 9.091% * 0.5150% (0.72 0.02 0.02) = 0.515%
QB SER 103 - QB ALA 65 9.091% * 0.3251% (0.45 0.02 0.02) = 0.325%
HB3 SER 45 - QB ALA 65 9.091% * 0.2574% (0.36 0.02 0.02) = 0.257%
QB SER 113 - QB ALA 65 9.091% * 0.0777% (0.11 0.02 0.02) = 0.078%
Peak 2362 (4.69, 1.40, 60.96 ppm):
5 chemical-shift based assignments, quality = 0.676, support = 2.0, residual support = 3.14:
HA SER 27 - QB ALA 65 20.000% * 39.9996% (0.76 2.06 1.29) = 40.000% kept
HA ASP- 63 - QB ALA 65 20.000% * 39.2234% (0.61 2.50 6.38) = 39.223% kept
HA ASN 88 - QB ALA 65 20.000% * 18.4055% (0.69 1.03 0.65) = 18.405% kept
HA ASP- 52 - QB ALA 65 20.000% * 2.0734% (0.25 0.33 0.02) = 2.073% kept
HA MET 18 - QB ALA 65 20.000% * 0.2981% (0.58 0.02 0.02) = 0.298%
Peak 2363 (7.98, 4.35, 52.55 ppm):
4 chemical-shift based assignments, quality = 0.634, support = 3.25, residual support = 13.4:
O HN ALA 65 - HA ALA 65 25.000% * 95.4212% (0.65 10.0 3.34 14.07) = 95.421% kept
HN ALA 24 - HA ALA 65 25.000% * 4.1330% (0.37 1.0 1.53 0.42) = 4.133% kept
HD21 ASN 12 - HA ALA 65 25.000% * 0.4166% (0.75 1.0 0.08 0.89) = 0.417%
HN LYS+ 109 - HA ALA 65 25.000% * 0.0293% (0.20 1.0 0.02 0.02) = 0.029%
Peak 2364 (7.37, 4.35, 52.55 ppm):
3 chemical-shift based assignments, quality = 0.634, support = 4.87, residual support = 27.5:
O HN LYS+ 66 - HA ALA 65 33.333% * 95.2514% (0.65 10.0 5.06 28.87) = 95.251% kept
HD22 ASN 12 - HA ALA 65 33.333% * 3.9842% (0.40 1.0 1.35 0.89) = 3.984% kept
QE PHE 16 - HA ALA 65 33.333% * 0.7643% (0.43 1.0 0.24 0.02) = 0.764%
Peak 2365 (7.51, 4.35, 52.55 ppm):
1 chemical-shift based assignment, quality = 0.775, support = 3.55, residual support = 26.5:
HD21 ASN 29 - HA ALA 65 100.000% *100.0000% (0.77 3.55 26.54) = 100.000% kept
Peak 2366 (7.05, 1.40, 60.96 ppm):
2 chemical-shift based assignments, quality = 0.45, support = 3.72, residual support = 26.3:
HD22 ASN 29 - QB ALA 65 50.000% * 99.1897% (0.45 3.75 26.54) = 99.190% kept
QD TYR 100 - QB ALA 65 50.000% * 0.8103% (0.69 0.02 0.02) = 0.810%
Peak 2367 (7.37, 1.40, 60.96 ppm):
3 chemical-shift based assignments, quality = 0.559, support = 5.38, residual support = 26.1:
HN LYS+ 66 - QB ALA 65 33.333% * 90.1055% (0.58 5.86 28.87) = 90.105% kept
HD22 ASN 12 - QB ALA 65 33.333% * 9.6884% (0.36 1.02 0.89) = 9.688% kept
QE PHE 16 - QB ALA 65 33.333% * 0.2061% (0.39 0.02 0.02) = 0.206%
Peak 2368 (7.49, 1.40, 60.96 ppm):
1 chemical-shift based assignment, quality = 0.486, support = 3.99, residual support = 26.5:
HD21 ASN 29 - QB ALA 65 100.000% *100.0000% (0.49 3.99 26.54) = 100.000% kept
Peak 2369 (7.98, 1.40, 60.96 ppm):
4 chemical-shift based assignments, quality = 0.582, support = 3.52, residual support = 13.4:
O HN ALA 65 - QB ALA 65 25.000% * 94.7760% (0.58 10.0 3.67 14.07) = 94.776% kept
HD21 ASN 12 - QB ALA 65 25.000% * 4.6499% (0.67 1.0 0.85 0.89) = 4.650% kept
HN ALA 24 - QB ALA 65 25.000% * 0.5450% (0.33 1.0 0.20 0.42) = 0.545%
HN LYS+ 109 - QB ALA 65 25.000% * 0.0291% (0.18 1.0 0.02 0.02) = 0.029%
Peak 2370 (4.33, 1.60, 29.90 ppm):
9 chemical-shift based assignments, quality = 0.771, support = 3.68, residual support = 62.7:
HA LYS+ 66 - QD LYS+ 66 11.111% * 50.2532% (0.88 5.62 106.19) = 50.253% kept
HA ASN 29 - QD LYS+ 66 11.111% * 11.4613% (0.84 1.34 3.03) = 11.461% kept
HA ALA 65 - QD LYS+ 66 11.111% * 10.8481% (0.52 2.07 28.87) = 10.848% kept
HA LYS+ 69 - QD LYS+ 66 11.111% * 10.7477% (0.90 1.17 1.99) = 10.748% kept
HB2 SER 67 - QD LYS+ 66 11.111% * 9.0856% (0.28 3.18 62.00) = 9.086% kept
HA ASP- 75 - QD LYS+ 66 11.111% * 7.3305% (0.76 0.95 0.13) = 7.330% kept
HA SER 95 - QD LYS+ 66 11.111% * 0.1199% (0.59 0.02 0.02) = 0.120%
HA ASP- 55 - QD LYS+ 66 11.111% * 0.1124% (0.55 0.02 0.02) = 0.112%
HA VAL 82 - QD LYS+ 66 11.111% * 0.0413% (0.20 0.02 0.02) = 0.041%
Peak 2371 (1.53, 1.42, 26.34 ppm):
9 chemical-shift based assignments, quality = 0.846, support = 3.33, residual support = 74.3:
O T HG2 LYS+ 66 - HG3 LYS+ 66 11.111% * 69.5185% (0.93 10.0 10.00 4.31 106.19) = 69.518% kept
T HB3 LYS+ 58 - HG3 LYS+ 66 11.111% * 26.9709% (0.66 1.0 10.00 1.10 1.52) = 26.971% kept
HB3 LYS+ 69 - HG3 LYS+ 66 11.111% * 3.2455% (0.64 1.0 1.00 1.36 1.99) = 3.246% kept
QD LYS+ 118 - HG3 LYS+ 66 11.111% * 0.0643% (0.86 1.0 1.00 0.02 0.02) = 0.064%
HG LEU 61 - HG3 LYS+ 66 11.111% * 0.0558% (0.75 1.0 1.00 0.02 0.02) = 0.056%
HD3 LYS+ 20 - HG3 LYS+ 66 11.111% * 0.0558% (0.75 1.0 1.00 0.02 0.02) = 0.056%
QD LYS+ 21 - HG3 LYS+ 66 11.111% * 0.0451% (0.60 1.0 1.00 0.02 0.02) = 0.045%
QD LYS+ 32 - HG3 LYS+ 66 11.111% * 0.0286% (0.38 1.0 1.00 0.02 0.02) = 0.029%
QD LYS+ 69 - HG3 LYS+ 66 11.111% * 0.0155% (0.21 1.0 1.00 0.02 1.99) = 0.016%
Peak 2372 (1.78, 1.42, 26.34 ppm):
7 chemical-shift based assignments, quality = 0.931, support = 4.96, residual support = 105.8:
O HB3 LYS+ 66 - HG3 LYS+ 66 14.286% * 99.6525% (0.93 10.0 4.97 106.19) = 99.652% kept
HD2 LYS+ 20 - HG3 LYS+ 66 14.286% * 0.0994% (0.93 1.0 0.02 0.02) = 0.099%
HB2 LEU 61 - HG3 LYS+ 66 14.286% * 0.0920% (0.86 1.0 0.02 0.02) = 0.092%
QB GLU- 3 - HG3 LYS+ 66 14.286% * 0.0894% (0.84 1.0 0.02 0.02) = 0.089%
QD1 LEU 71 - HG3 LYS+ 66 14.286% * 0.0248% (0.23 1.0 0.02 17.02) = 0.025%
QB LYS+ 109 - HG3 LYS+ 66 14.286% * 0.0222% (0.21 1.0 0.02 0.02) = 0.022%
QB ARG+ 78 - HG3 LYS+ 66 14.286% * 0.0197% (0.18 1.0 0.02 0.26) = 0.020%
Peak 2373 (1.89, 1.42, 26.34 ppm):
11 chemical-shift based assignments, quality = 0.519, support = 4.74, residual support = 100.3:
O T HB2 LYS+ 66 - HG3 LYS+ 66 9.091% * 94.3660% (0.53 10.0 10.00 5.00 106.19) = 94.366% kept
HB2 LYS+ 69 - HG3 LYS+ 66 9.091% * 2.4569% (0.26 1.0 1.00 1.06 1.99) = 2.457% kept
T QB GLU- 101 - HG3 LYS+ 66 9.091% * 1.5386% (0.86 1.0 10.00 0.02 0.02) = 1.539% kept
HB3 LYS+ 33 - HG3 LYS+ 66 9.091% * 0.5943% (0.75 1.0 1.00 0.09 0.26) = 0.594%
T QB GLU- 60 - HG3 LYS+ 66 9.091% * 0.4156% (0.23 1.0 10.00 0.02 0.02) = 0.416%
HG3 GLU- 3 - HG3 LYS+ 66 9.091% * 0.1634% (0.92 1.0 1.00 0.02 0.02) = 0.163%
QB GLU- 89 - HG3 LYS+ 66 9.091% * 0.1335% (0.75 1.0 1.00 0.02 0.02) = 0.133%
HB VAL 39 - HG3 LYS+ 66 9.091% * 0.1210% (0.68 1.0 1.00 0.02 0.02) = 0.121%
QB GLU- 98 - HG3 LYS+ 66 9.091% * 0.0944% (0.53 1.0 1.00 0.02 0.02) = 0.094%
QB GLU- 94 - HG3 LYS+ 66 9.091% * 0.0747% (0.42 1.0 1.00 0.02 0.02) = 0.075%
HB3 GLN 56 - HG3 LYS+ 66 9.091% * 0.0416% (0.23 1.0 1.00 0.02 0.02) = 0.042%
Peak 2374 (2.94, 1.42, 26.34 ppm):
10 chemical-shift based assignments, quality = 0.785, support = 1.42, residual support = 1.79:
HB2 PHE 51 - HG3 LYS+ 66 10.000% * 32.6107% (0.93 1.99 3.67) = 32.611% kept
HE3 LYS+ 58 - HG3 LYS+ 66 10.000% * 21.9584% (0.90 1.38 1.52) = 21.958% kept
HE2 LYS+ 33 - HG3 LYS+ 66 10.000% * 14.4015% (0.90 0.90 0.26) = 14.402% kept
HG2 MET 26 - HG3 LYS+ 66 10.000% * 9.0165% (0.81 0.63 0.22) = 9.016% kept
HB2 ASP- 70 - HG3 LYS+ 66 10.000% * 8.0313% (0.18 2.45 1.49) = 8.031% kept
HB3 TYR 107 - HG3 LYS+ 66 10.000% * 5.3632% (0.92 0.33 0.02) = 5.363% kept
HB3 PHE 16 - HG3 LYS+ 66 10.000% * 4.3051% (0.26 0.94 0.26) = 4.305% kept
HB2 ASP- 30 - HG3 LYS+ 66 10.000% * 2.4702% (0.18 0.75 0.68) = 2.470% kept
HB2 ASP- 63 - HG3 LYS+ 66 10.000% * 1.5903% (0.18 0.49 3.65) = 1.590% kept
HB2 ASP- 55 - HG3 LYS+ 66 10.000% * 0.2527% (0.71 0.02 0.02) = 0.253%
Peak 2375 (4.33, 1.42, 26.34 ppm):
9 chemical-shift based assignments, quality = 0.795, support = 3.76, residual support = 53.8:
O HA LYS+ 66 - HG3 LYS+ 66 11.111% * 41.9608% (0.90 10.0 1.00 5.73 106.19) = 41.961% kept
T HA LYS+ 69 - HG3 LYS+ 66 11.111% * 25.7110% (0.93 1.0 10.00 1.19 1.99) = 25.711% kept
T HA ALA 65 - HG3 LYS+ 66 11.111% * 24.6161% (0.53 1.0 10.00 3.65 28.87) = 24.616% kept
HA ASN 29 - HG3 LYS+ 66 11.111% * 2.9977% (0.86 1.0 1.00 1.49 3.03) = 2.998% kept
HB2 SER 67 - HG3 LYS+ 66 11.111% * 2.3915% (0.29 1.0 1.00 3.56 62.00) = 2.391% kept
HA ASP- 75 - HG3 LYS+ 66 11.111% * 2.0056% (0.78 1.0 1.00 1.10 0.13) = 2.006% kept
T HA SER 95 - HG3 LYS+ 66 11.111% * 0.2813% (0.60 1.0 10.00 0.02 0.02) = 0.281%
HA ASP- 55 - HG3 LYS+ 66 11.111% * 0.0264% (0.57 1.0 1.00 0.02 0.02) = 0.026%
HA VAL 82 - HG3 LYS+ 66 11.111% * 0.0097% (0.21 1.0 1.00 0.02 0.02) = 0.010%
Peak 2376 (1.42, 1.53, 26.34 ppm):
9 chemical-shift based assignments, quality = 0.89, support = 3.98, residual support = 93.2:
O T HG3 LYS+ 66 - HG2 LYS+ 66 11.111% * 85.1190% (0.93 10.0 10.00 4.31 106.19) = 85.119% kept
QB ALA 65 - HG2 LYS+ 66 11.111% * 9.5043% (0.68 1.0 1.00 3.05 28.87) = 9.504% kept
HB3 LYS+ 58 - HG2 LYS+ 66 11.111% * 2.8595% (0.91 1.0 1.00 0.69 1.52) = 2.860% kept
HG2 LYS+ 58 - HG2 LYS+ 66 11.111% * 1.2403% (0.93 1.0 1.00 0.29 1.52) = 1.240% kept
QG2 THR 10 - HG2 LYS+ 66 11.111% * 0.8838% (0.14 1.0 1.00 1.33 3.09) = 0.884%
QB ALA 13 - HG2 LYS+ 66 11.111% * 0.3261% (0.88 1.0 1.00 0.08 0.02) = 0.326%
HG13 ILE 9 - HG2 LYS+ 66 11.111% * 0.0265% (0.29 1.0 1.00 0.02 0.23) = 0.027%
HB2 ARG+ 74 - HG2 LYS+ 66 11.111% * 0.0214% (0.23 1.0 1.00 0.02 0.02) = 0.021%
HG2 ARG+ 78 - HG2 LYS+ 66 11.111% * 0.0191% (0.21 1.0 1.00 0.02 0.26) = 0.019%
Peak 2377 (1.05, 1.53, 26.34 ppm):
4 chemical-shift based assignments, quality = 0.838, support = 2.28, residual support = 10.4:
QD2 LEU 71 - HG2 LYS+ 66 25.000% * 54.9349% (0.84 3.23 17.02) = 54.935% kept
QG2 THR 10 - HG2 LYS+ 66 25.000% * 24.9513% (0.92 1.33 3.09) = 24.951% kept
HB3 LEU 50 - HG2 LYS+ 66 25.000% * 15.8773% (0.84 0.93 0.58) = 15.877% kept
QB ALA 81 - HG2 LYS+ 66 25.000% * 4.2365% (0.35 0.60 4.18) = 4.237% kept
Peak 2378 (0.81, 1.53, 26.34 ppm):
7 chemical-shift based assignments, quality = 0.541, support = 1.21, residual support = 5.68:
QG2 THR 10 - HG2 LYS+ 66 14.286% * 28.3661% (0.57 1.00 1.33 3.09) = 28.366% kept
T QD2 LEU 61 - HG2 LYS+ 66 14.286% * 25.8700% (0.86 10.00 0.08 0.02) = 25.870% kept
HG LEU 71 - HG2 LYS+ 66 14.286% * 25.0875% (0.23 1.00 2.89 17.02) = 25.088% kept
QD2 LEU 28 - HG2 LYS+ 66 14.286% * 8.2677% (0.64 1.00 0.35 6.13) = 8.268% kept
QD2 LEU 7 - HG2 LYS+ 66 14.286% * 6.3511% (0.57 1.00 0.30 0.02) = 6.351% kept
QG2 ILE 79 - HG2 LYS+ 66 14.286% * 3.7274% (0.14 1.00 0.69 0.46) = 3.727% kept
QG2 VAL 84 - HG2 LYS+ 66 14.286% * 2.3303% (0.13 1.00 0.49 0.02) = 2.330% kept
Peak 2379 (2.94, 1.53, 26.34 ppm):
11 chemical-shift based assignments, quality = 0.761, support = 1.13, residual support = 1.68:
HB2 PHE 51 - HG2 LYS+ 66 9.091% * 28.9780% (0.84 1.75 3.67) = 28.978% kept
HE3 LYS+ 58 - HG2 LYS+ 66 9.091% * 21.0263% (0.93 1.14 1.52) = 21.026% kept
HE2 LYS+ 33 - HG2 LYS+ 66 9.091% * 15.6475% (0.93 0.85 0.26) = 15.647% kept
HG2 MET 26 - HG2 LYS+ 66 9.091% * 11.2332% (0.64 0.88 0.22) = 11.233% kept
HB2 ASP- 70 - HG2 LYS+ 66 9.091% * 6.9142% (0.32 1.10 1.49) = 6.914% kept
HB3 TYR 107 - HG2 LYS+ 66 9.091% * 5.4311% (0.81 0.34 0.02) = 5.431% kept
HB3 PHE 16 - HG2 LYS+ 66 9.091% * 4.9591% (0.42 0.60 0.26) = 4.959% kept
HB2 ASP- 30 - HG2 LYS+ 66 9.091% * 2.8151% (0.32 0.45 0.68) = 2.815% kept
HB2 ASP- 63 - HG2 LYS+ 66 9.091% * 2.7292% (0.32 0.43 3.65) = 2.729% kept
HB2 ASP- 55 - HG2 LYS+ 66 9.091% * 0.2093% (0.53 0.02 0.02) = 0.209%
HD3 ARG+ 74 - HG2 LYS+ 66 9.091% * 0.0571% (0.14 0.02 0.02) = 0.057%
Peak 2380 (4.34, 1.53, 26.34 ppm):
9 chemical-shift based assignments, quality = 0.886, support = 3.77, residual support = 74.5:
O HA LYS+ 66 - HG2 LYS+ 66 11.111% * 65.2553% (0.93 10.0 1.00 5.00 106.19) = 65.255% kept
T HA LYS+ 69 - HG2 LYS+ 66 11.111% * 17.4063% (0.92 1.0 10.00 0.54 1.99) = 17.406% kept
HA ALA 65 - HG2 LYS+ 66 11.111% * 8.0916% (0.71 1.0 1.00 3.24 28.87) = 8.092% kept
HB2 SER 67 - HG2 LYS+ 66 11.111% * 3.9542% (0.45 1.0 1.00 2.48 62.00) = 3.954% kept
HA ASN 29 - HG2 LYS+ 66 11.111% * 3.8788% (0.93 1.0 1.00 1.19 3.03) = 3.879% kept
HA ASP- 75 - HG2 LYS+ 66 11.111% * 1.0835% (0.60 1.0 1.00 0.51 0.13) = 1.084% kept
T HA SER 95 - HG2 LYS+ 66 11.111% * 0.2932% (0.42 1.0 10.00 0.02 0.02) = 0.293%
HA ASP- 55 - HG2 LYS+ 66 11.111% * 0.0269% (0.38 1.0 1.00 0.02 0.02) = 0.027%
HA VAL 4 - HG2 LYS+ 66 11.111% * 0.0101% (0.14 1.0 1.00 0.02 0.02) = 0.010%
Peak 2381 (1.90, 1.78, 35.07 ppm):
20 chemical-shift based assignments, quality = 0.856, support = 4.89, residual support = 104.5:
O HB2 LYS+ 66 - HB3 LYS+ 66 5.000% * 98.3901% (0.87 10.0 1.00 4.97 106.19) = 98.390% kept
T HG3 GLU- 3 - HB3 LYS+ 66 5.000% * 0.7321% (0.65 1.0 10.00 0.02 0.02) = 0.732%
HB3 LYS+ 33 - HB3 LYS+ 66 5.000% * 0.4106% (0.94 1.0 1.00 0.08 0.26) = 0.411%
QB GLU- 94 - HB3 LYS+ 66 5.000% * 0.0890% (0.79 1.0 1.00 0.02 0.02) = 0.089%
HB3 GLN 56 - HB3 LYS+ 66 5.000% * 0.0646% (0.57 1.0 1.00 0.02 0.02) = 0.065%
QB GLU- 101 - HB3 LYS+ 66 5.000% * 0.0603% (0.53 1.0 1.00 0.02 0.02) = 0.060%
QB GLU- 89 - HB3 LYS+ 66 5.000% * 0.0438% (0.39 1.0 1.00 0.02 0.02) = 0.044%
HB VAL 39 - HB3 LYS+ 66 5.000% * 0.0364% (0.32 1.0 1.00 0.02 0.02) = 0.036%
QB GLU- 98 - HB3 LYS+ 66 5.000% * 0.0237% (0.21 1.0 1.00 0.02 0.02) = 0.024%
HB3 LYS+ 33 - QB ARG+ 78 5.000% * 0.0221% (0.20 1.0 1.00 0.02 0.02) = 0.022%
HB3 GLU- 19 - HB3 LYS+ 66 5.000% * 0.0211% (0.19 1.0 1.00 0.02 0.02) = 0.021%
HB2 LYS+ 66 - QB ARG+ 78 5.000% * 0.0204% (0.18 1.0 1.00 0.02 0.26) = 0.020%
QB GLU- 94 - QB ARG+ 78 5.000% * 0.0185% (0.16 1.0 1.00 0.02 0.02) = 0.018%
HG3 GLU- 3 - QB ARG+ 78 5.000% * 0.0152% (0.13 1.0 1.00 0.02 0.02) = 0.015%
HB3 GLN 56 - QB ARG+ 78 5.000% * 0.0134% (0.12 1.0 1.00 0.02 0.02) = 0.013%
QB GLU- 101 - QB ARG+ 78 5.000% * 0.0125% (0.11 1.0 1.00 0.02 0.02) = 0.013%
QB GLU- 89 - QB ARG+ 78 5.000% * 0.0091% (0.08 1.0 1.00 0.02 0.02) = 0.009%
HB VAL 39 - QB ARG+ 78 5.000% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.008%
QB GLU- 98 - QB ARG+ 78 5.000% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.005%
HB3 GLU- 19 - QB ARG+ 78 5.000% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.004%
Peak 2382 (2.94, 1.78, 35.07 ppm):
22 chemical-shift based assignments, quality = 0.731, support = 1.76, residual support = 3.41:
HB2 PHE 51 - HB3 LYS+ 66 4.545% * 33.6979% (0.85 2.92 3.67) = 33.698% kept
HE3 LYS+ 58 - HB3 LYS+ 66 4.545% * 18.6861% (0.94 1.45 1.52) = 18.686% kept
HE2 LYS+ 33 - HB3 LYS+ 66 4.545% * 11.5855% (0.94 0.90 0.26) = 11.585% kept
HG2 MET 26 - HB3 LYS+ 66 4.545% * 6.8305% (0.65 0.77 0.22) = 6.830% kept
HB2 PHE 51 - QB ARG+ 78 4.545% * 6.1496% (0.18 2.57 26.76) = 6.150% kept
HB3 PHE 16 - HB3 LYS+ 66 4.545% * 6.0621% (0.42 1.05 0.26) = 6.062% kept
HB3 TYR 107 - HB3 LYS+ 66 4.545% * 5.6907% (0.82 0.51 0.02) = 5.691% kept
HB2 ASP- 70 - HB3 LYS+ 66 4.545% * 4.7166% (0.32 1.07 1.49) = 4.717% kept
HB2 ASP- 30 - HB3 LYS+ 66 4.545% * 3.6554% (0.32 0.83 0.68) = 3.655% kept
HB2 ASP- 63 - HB3 LYS+ 66 4.545% * 2.4332% (0.32 0.55 3.65) = 2.433% kept
HB2 ASP- 55 - HB3 LYS+ 66 4.545% * 0.1458% (0.53 0.02 0.02) = 0.146%
HE3 LYS+ 58 - QB ARG+ 78 4.545% * 0.0533% (0.20 0.02 0.15) = 0.053%
HE2 LYS+ 33 - QB ARG+ 78 4.545% * 0.0533% (0.20 0.02 0.02) = 0.053%
HB3 TYR 107 - QB ARG+ 78 4.545% * 0.0464% (0.17 0.02 0.02) = 0.046%
HD3 ARG+ 74 - HB3 LYS+ 66 4.545% * 0.0397% (0.15 0.02 0.02) = 0.040%
HG2 MET 26 - QB ARG+ 78 4.545% * 0.0367% (0.13 0.02 0.02) = 0.037%
HB2 ASP- 55 - QB ARG+ 78 4.545% * 0.0303% (0.11 0.02 0.02) = 0.030%
HB3 PHE 16 - QB ARG+ 78 4.545% * 0.0240% (0.09 0.02 1.59) = 0.024%
HB2 ASP- 30 - QB ARG+ 78 4.545% * 0.0182% (0.07 0.02 0.02) = 0.018%
HB2 ASP- 63 - QB ARG+ 78 4.545% * 0.0182% (0.07 0.02 0.02) = 0.018%
HB2 ASP- 70 - QB ARG+ 78 4.545% * 0.0182% (0.07 0.02 0.02) = 0.018%
HD3 ARG+ 74 - QB ARG+ 78 4.545% * 0.0082% (0.03 0.02 0.35) = 0.008%
Peak 2383 (4.32, 1.78, 35.07 ppm):
18 chemical-shift based assignments, quality = 0.611, support = 4.81, residual support = 84.7:
O HA LYS+ 66 - HB3 LYS+ 66 5.556% * 78.3417% (0.61 10.0 5.68 106.19) = 78.342% kept
HA ASP- 75 - HB3 LYS+ 66 5.556% * 7.0835% (0.94 1.0 1.17 0.13) = 7.083% kept
HA ASN 29 - HB3 LYS+ 66 5.556% * 6.2980% (0.53 1.0 1.84 3.03) = 6.298% kept
HA ALA 65 - HB3 LYS+ 66 5.556% * 4.2289% (0.21 1.0 3.14 28.87) = 4.229% kept
HA LYS+ 69 - HB3 LYS+ 66 5.556% * 3.5837% (0.68 1.0 0.82 1.99) = 3.584% kept
HA SER 95 - HB3 LYS+ 66 5.556% * 0.1169% (0.91 1.0 0.02 0.02) = 0.117%
HA ASP- 55 - HB3 LYS+ 66 5.556% * 0.1146% (0.89 1.0 0.02 0.02) = 0.115%
HA VAL 82 - HB3 LYS+ 66 5.556% * 0.0686% (0.53 1.0 0.02 0.02) = 0.069%
HA ASP- 75 - QB ARG+ 78 5.556% * 0.0251% (0.20 1.0 0.02 0.20) = 0.025%
HA SER 95 - QB ARG+ 78 5.556% * 0.0243% (0.19 1.0 0.02 0.02) = 0.024%
HA ASP- 55 - QB ARG+ 78 5.556% * 0.0238% (0.18 1.0 0.02 0.02) = 0.024%
HB2 SER 27 - HB3 LYS+ 66 5.556% * 0.0187% (0.15 1.0 0.02 0.64) = 0.019%
HA LYS+ 69 - QB ARG+ 78 5.556% * 0.0182% (0.14 1.0 0.02 0.02) = 0.018%
HA LYS+ 66 - QB ARG+ 78 5.556% * 0.0163% (0.13 1.0 0.02 0.26) = 0.016%
HA ASN 29 - QB ARG+ 78 5.556% * 0.0142% (0.11 1.0 0.02 0.02) = 0.014%
HA VAL 82 - QB ARG+ 78 5.556% * 0.0142% (0.11 1.0 0.02 0.02) = 0.014%
HA ALA 65 - QB ARG+ 78 5.556% * 0.0056% (0.04 1.0 0.02 0.02) = 0.006%
HB2 SER 27 - QB ARG+ 78 5.556% * 0.0039% (0.03 1.0 0.02 0.02) = 0.004%
Peak 2384 (1.54, 1.91, 35.07 ppm):
8 chemical-shift based assignments, quality = 0.774, support = 4.0, residual support = 96.6:
O HG2 LYS+ 66 - HB2 LYS+ 66 12.500% * 90.7720% (0.79 10.0 4.32 106.19) = 90.772% kept
QD LYS+ 69 - HB2 LYS+ 66 12.500% * 3.2610% (0.53 1.0 1.06 1.99) = 3.261% kept
HB3 LYS+ 58 - HB2 LYS+ 66 12.500% * 3.1628% (0.61 1.0 0.90 1.52) = 3.163% kept
HB3 LYS+ 69 - HB2 LYS+ 66 12.500% * 2.4951% (0.92 1.0 0.47 1.99) = 2.495% kept
HD3 LYS+ 20 - HB2 LYS+ 66 12.500% * 0.1087% (0.94 1.0 0.02 0.02) = 0.109%
HG LEU 61 - HB2 LYS+ 66 12.500% * 0.1087% (0.94 1.0 0.02 0.02) = 0.109%
QD LYS+ 118 - HB2 LYS+ 66 12.500% * 0.0615% (0.53 1.0 0.02 0.02) = 0.062%
QD LYS+ 21 - HB2 LYS+ 66 12.500% * 0.0302% (0.26 1.0 0.02 0.02) = 0.030%
Peak 2385 (1.42, 1.91, 35.07 ppm):
8 chemical-shift based assignments, quality = 0.89, support = 4.62, residual support = 89.6:
O T HG3 LYS+ 66 - HB2 LYS+ 66 12.500% * 80.3400% (0.91 10.0 10.00 5.00 106.19) = 80.340% kept
QB ALA 65 - HB2 LYS+ 66 12.500% * 14.4273% (0.87 1.0 1.00 3.75 28.87) = 14.427% kept
HB3 LYS+ 58 - HB2 LYS+ 66 12.500% * 3.5699% (0.90 1.0 1.00 0.90 1.52) = 3.570% kept
QG2 THR 10 - HB2 LYS+ 66 12.500% * 1.4769% (0.15 1.0 1.00 2.18 3.09) = 1.477% kept
HG2 LYS+ 58 - HB2 LYS+ 66 12.500% * 0.0722% (0.82 1.0 1.00 0.02 1.52) = 0.072%
QB ALA 13 - HB2 LYS+ 66 12.500% * 0.0636% (0.72 1.0 1.00 0.02 0.02) = 0.064%
HB2 ARG+ 74 - HB2 LYS+ 66 12.500% * 0.0373% (0.42 1.0 1.00 0.02 0.02) = 0.037%
HG13 ILE 9 - HB2 LYS+ 66 12.500% * 0.0128% (0.15 1.0 1.00 0.02 0.23) = 0.013%
Peak 2386 (1.05, 1.91, 35.07 ppm):
4 chemical-shift based assignments, quality = 0.841, support = 3.67, residual support = 14.7:
T QD2 LEU 71 - HB2 LYS+ 66 25.000% * 83.8969% (0.85 10.00 4.03 17.02) = 83.897% kept
QG2 THR 10 - HB2 LYS+ 66 25.000% * 10.0445% (0.93 1.00 2.18 3.09) = 10.044% kept
HB3 LEU 50 - HB2 LYS+ 66 25.000% * 3.4944% (0.85 1.00 0.83 0.58) = 3.494% kept
QB ALA 81 - HB2 LYS+ 66 25.000% * 2.5643% (0.35 1.00 1.46 4.18) = 2.564% kept
Peak 2387 (0.83, 1.91, 35.07 ppm):
11 chemical-shift based assignments, quality = 0.816, support = 2.39, residual support = 8.02:
HG LEU 71 - HB2 LYS+ 66 9.091% * 41.4672% (0.94 3.66 17.02) = 41.467% kept
QG2 ILE 79 - HB2 LYS+ 66 9.091% * 18.1018% (0.92 1.62 0.46) = 18.102% kept
QG2 THR 10 - HB2 LYS+ 66 9.091% * 16.9579% (0.65 2.18 3.09) = 16.958% kept
QG2 ILE 9 - HB2 LYS+ 66 9.091% * 10.9435% (0.72 1.26 0.23) = 10.943% kept
QD1 LEU 68 - HB2 LYS+ 66 9.091% * 4.5504% (0.35 1.07 7.10) = 4.550% kept
QG1 VAL 84 - HB2 LYS+ 66 9.091% * 3.9077% (0.68 0.47 0.02) = 3.908% kept
QG2 VAL 84 - HB2 LYS+ 66 9.091% * 2.3126% (0.91 0.21 0.02) = 2.313% kept
QD1 ILE 9 - HB2 LYS+ 66 9.091% * 1.1308% (0.61 0.15 0.23) = 1.131% kept
QD2 LEU 61 - HB2 LYS+ 66 9.091% * 0.3761% (0.39 0.08 0.02) = 0.376%
QG2 VAL 39 - HB2 LYS+ 66 9.091% * 0.1820% (0.75 0.02 0.02) = 0.182%
QD2 LEU 37 - HB2 LYS+ 66 9.091% * 0.0702% (0.29 0.02 0.02) = 0.070%
Peak 2388 (4.33, 1.91, 35.07 ppm):
9 chemical-shift based assignments, quality = 0.745, support = 4.85, residual support = 83.4:
O HA LYS+ 66 - HB2 LYS+ 66 11.111% * 74.7783% (0.79 10.0 5.73 106.19) = 74.778% kept
HA ALA 65 - HB2 LYS+ 66 11.111% * 5.9634% (0.35 1.0 3.55 28.87) = 5.963% kept
HA LYS+ 69 - HB2 LYS+ 66 11.111% * 5.5008% (0.85 1.0 1.37 1.99) = 5.501% kept
HA ASN 29 - HB2 LYS+ 66 11.111% * 5.2253% (0.72 1.0 1.53 3.03) = 5.225% kept
HA ASP- 75 - HB2 LYS+ 66 11.111% * 5.0589% (0.91 1.0 1.17 0.13) = 5.059% kept
HB2 SER 67 - HB2 LYS+ 66 11.111% * 3.2932% (0.17 1.0 4.20 62.00) = 3.293% kept
HA SER 95 - HB2 LYS+ 66 11.111% * 0.0748% (0.79 1.0 0.02 0.02) = 0.075%
HA ASP- 55 - HB2 LYS+ 66 11.111% * 0.0717% (0.75 1.0 0.02 0.02) = 0.072%
HA VAL 82 - HB2 LYS+ 66 11.111% * 0.0336% (0.35 1.0 0.02 0.02) = 0.034%
Peak 2389 (7.38, 1.60, 29.90 ppm):
3 chemical-shift based assignments, quality = 0.84, support = 6.54, residual support = 103.1:
HN LYS+ 66 - QD LYS+ 66 33.333% * 97.0647% (0.86 6.72 106.19) = 97.065% kept
HD22 ASN 12 - QD LYS+ 66 33.333% * 2.3328% (0.20 0.69 0.17) = 2.333% kept
QE PHE 16 - QD LYS+ 66 33.333% * 0.6026% (0.23 0.16 0.26) = 0.603%
Peak 2390 (8.69, 1.60, 29.90 ppm):
2 chemical-shift based assignments, quality = 0.888, support = 5.68, residual support = 43.1:
HN SER 67 - QD LYS+ 66 50.000% * 67.2398% (0.90 6.77 62.00) = 67.240% kept
HN ALA 81 - QD LYS+ 66 50.000% * 32.7602% (0.86 3.45 4.18) = 32.760% kept
Peak 2391 (7.38, 1.53, 26.34 ppm):
3 chemical-shift based assignments, quality = 0.859, support = 6.29, residual support = 102.5:
HN LYS+ 66 - HG2 LYS+ 66 33.333% * 96.5675% (0.88 6.49 106.19) = 96.568% kept
HD22 ASN 12 - HG2 LYS+ 66 33.333% * 2.8116% (0.21 0.80 0.17) = 2.812% kept
QE PHE 16 - HG2 LYS+ 66 33.333% * 0.6208% (0.23 0.16 0.26) = 0.621%
Peak 2393 (7.38, 1.42, 26.34 ppm):
3 chemical-shift based assignments, quality = 0.859, support = 6.97, residual support = 102.5:
HN LYS+ 66 - HG3 LYS+ 66 33.333% * 96.5186% (0.88 7.20 106.19) = 96.519% kept
HD22 ASN 12 - HG3 LYS+ 66 33.333% * 2.9218% (0.21 0.93 0.17) = 2.922% kept
QE PHE 16 - HG3 LYS+ 66 33.333% * 0.5596% (0.23 0.16 0.26) = 0.560%
Peak 2394 (8.69, 1.42, 26.34 ppm):
2 chemical-shift based assignments, quality = 0.914, support = 5.36, residual support = 46.8:
HN SER 67 - HG3 LYS+ 66 50.000% * 73.6450% (0.93 6.42 62.00) = 73.645% kept
HN ALA 81 - HG3 LYS+ 66 50.000% * 26.3550% (0.88 2.41 4.18) = 26.355% kept
Peak 2395 (7.38, 1.78, 35.07 ppm):
6 chemical-shift based assignments, quality = 0.875, support = 6.98, residual support = 104.2:
O HN LYS+ 66 - HB3 LYS+ 66 16.667% * 98.1146% (0.89 10.0 7.11 106.19) = 98.115% kept
HN LYS+ 66 - QB ARG+ 78 16.667% * 0.8780% (0.18 1.0 0.86 0.26) = 0.878%
HD22 ASN 12 - HB3 LYS+ 66 16.667% * 0.7925% (0.21 1.0 0.69 0.17) = 0.793%
QE PHE 16 - HB3 LYS+ 66 16.667% * 0.2047% (0.23 1.0 0.16 0.26) = 0.205%
QE PHE 16 - QB ARG+ 78 16.667% * 0.0054% (0.05 1.0 0.02 1.59) = 0.005%
HD22 ASN 12 - QB ARG+ 78 16.667% * 0.0048% (0.04 1.0 0.02 0.46) = 0.005%
Peak 2396 (8.69, 1.78, 35.07 ppm):
4 chemical-shift based assignments, quality = 0.912, support = 5.65, residual support = 44.6:
HN SER 67 - HB3 LYS+ 66 25.000% * 69.9369% (0.93 6.85 62.00) = 69.937% kept
HN ALA 81 - HB3 LYS+ 66 25.000% * 28.7628% (0.89 2.95 4.18) = 28.763% kept
HN ALA 81 - QB ARG+ 78 25.000% * 1.2579% (0.18 0.62 0.14) = 1.258% kept
HN SER 67 - QB ARG+ 78 25.000% * 0.0424% (0.19 0.02 0.02) = 0.042%
Peak 2397 (7.37, 1.91, 35.07 ppm):
3 chemical-shift based assignments, quality = 0.674, support = 7.02, residual support = 103.1:
O HN LYS+ 66 - HB2 LYS+ 66 33.333% * 97.0927% (0.68 10.0 7.21 106.19) = 97.093% kept
HD22 ASN 12 - HB2 LYS+ 66 33.333% * 2.3921% (0.42 1.0 0.80 0.17) = 2.392% kept
QE PHE 16 - HB2 LYS+ 66 33.333% * 0.5152% (0.46 1.0 0.16 0.26) = 0.515%
Peak 2398 (8.68, 1.91, 35.07 ppm):
3 chemical-shift based assignments, quality = 0.841, support = 6.13, residual support = 49.2:
HN SER 67 - HB2 LYS+ 66 33.333% * 77.8629% (0.89 7.15 62.00) = 77.863% kept
HN ALA 81 - HB2 LYS+ 66 33.333% * 21.5301% (0.68 2.58 4.18) = 21.530% kept
HN VAL 84 - HB2 LYS+ 66 33.333% * 0.6070% (0.21 0.24 0.02) = 0.607%
Peak 2399 (7.38, 4.34, 56.10 ppm):
3 chemical-shift based assignments, quality = 0.831, support = 6.71, residual support = 97.7:
O HN LYS+ 66 - HA LYS+ 66 33.333% * 91.8011% (0.85 10.0 7.09 106.19) = 91.801% kept
HN LYS+ 66 - HA ASN 29 33.333% * 8.1506% (0.61 1.0 2.46 3.03) = 8.151% kept
HN LYS+ 66 - HA ASP- 55 33.333% * 0.0482% (0.45 1.0 0.02 0.02) = 0.048%
Peak 2400 (8.68, 4.34, 56.10 ppm):
9 chemical-shift based assignments, quality = 0.776, support = 6.01, residual support = 53.5:
O HN SER 67 - HA LYS+ 66 11.111% * 85.4821% (0.81 10.0 6.62 62.00) = 85.482% kept
HN ALA 81 - HA LYS+ 66 11.111% * 9.7522% (0.62 1.0 2.97 4.18) = 9.752% kept
HN SER 67 - HA ASN 29 11.111% * 4.5937% (0.58 1.0 1.49 1.22) = 4.594% kept
HN ALA 81 - HA ASN 29 11.111% * 0.0474% (0.45 1.0 0.02 0.02) = 0.047%
HN SER 67 - HA ASP- 55 11.111% * 0.0449% (0.42 1.0 0.02 0.02) = 0.045%
HN ALA 81 - HA ASP- 55 11.111% * 0.0345% (0.33 1.0 0.02 0.02) = 0.034%
HN VAL 84 - HA LYS+ 66 11.111% * 0.0201% (0.19 1.0 0.02 0.02) = 0.020%
HN VAL 84 - HA ASN 29 11.111% * 0.0145% (0.14 1.0 0.02 0.02) = 0.015%
HN VAL 84 - HA ASP- 55 11.111% * 0.0106% (0.10 1.0 0.02 0.02) = 0.011%
Peak 2401 (9.33, 4.34, 56.10 ppm):
3 chemical-shift based assignments, quality = 0.355, support = 5.99, residual support = 76.8:
O HN ASN 29 - HA ASN 29 33.333% * 92.9315% (0.35 10.0 6.39 82.42) = 92.931% kept
HN ASN 29 - HA LYS+ 66 33.333% * 5.6085% (0.48 1.0 0.87 3.03) = 5.609% kept
HN ASN 29 - HA ASP- 55 33.333% * 1.4600% (0.25 1.0 0.43 0.25) = 1.460% kept
Peak 2402 (4.34, 1.88, 33.45 ppm):
18 chemical-shift based assignments, quality = 0.298, support = 2.69, residual support = 39.2:
O HA LYS+ 69 - HB2 LYS+ 69 5.556% * 94.6061% (0.30 10.0 2.81 41.42) = 94.606% kept
HA SER 95 - HB VAL 39 5.556% * 3.6330% (0.31 1.0 0.75 1.25) = 3.633% kept
HA ASN 29 - HB VAL 39 5.556% * 0.2357% (0.76 1.0 0.02 0.02) = 0.236%
HA LYS+ 66 - HB VAL 39 5.556% * 0.2336% (0.75 1.0 0.02 0.02) = 0.234%
HA LYS+ 69 - HB VAL 39 5.556% * 0.2274% (0.73 1.0 0.02 0.02) = 0.227%
HA ALA 65 - HB VAL 39 5.556% * 0.1887% (0.61 1.0 0.02 0.02) = 0.189%
HA ASP- 75 - HB VAL 39 5.556% * 0.1429% (0.46 1.0 0.02 0.02) = 0.143%
HB2 SER 67 - HB VAL 39 5.556% * 0.1240% (0.40 1.0 0.02 0.02) = 0.124%
HA ASN 29 - HB2 LYS+ 69 5.556% * 0.0980% (0.31 1.0 0.02 0.02) = 0.098%
HA LYS+ 66 - HB2 LYS+ 69 5.556% * 0.0972% (0.31 1.0 0.02 1.99) = 0.097%
HA ASP- 55 - HB VAL 39 5.556% * 0.0884% (0.28 1.0 0.02 0.02) = 0.088%
HA ALA 65 - HB2 LYS+ 69 5.556% * 0.0785% (0.25 1.0 0.02 0.02) = 0.078%
HA ASP- 75 - HB2 LYS+ 69 5.556% * 0.0595% (0.19 1.0 0.02 0.02) = 0.059%
HB2 SER 67 - HB2 LYS+ 69 5.556% * 0.0516% (0.17 1.0 0.02 19.40) = 0.052%
HA VAL 4 - HB VAL 39 5.556% * 0.0413% (0.13 1.0 0.02 0.02) = 0.041%
HA SER 95 - HB2 LYS+ 69 5.556% * 0.0403% (0.13 1.0 0.02 0.02) = 0.040%
HA ASP- 55 - HB2 LYS+ 69 5.556% * 0.0368% (0.12 1.0 0.02 0.02) = 0.037%
HA VAL 4 - HB2 LYS+ 69 5.556% * 0.0172% (0.06 1.0 0.02 0.32) = 0.017%
Peak 2403 (4.34, 1.55, 33.45 ppm):
9 chemical-shift based assignments, quality = 0.436, support = 3.02, residual support = 40.9:
O T HA LYS+ 69 - HB3 LYS+ 69 11.111% * 98.7278% (0.44 10.0 10.00 3.06 41.42) = 98.728% kept
HA ALA 65 - HB3 LYS+ 69 11.111% * 0.4757% (0.37 1.0 1.00 0.12 0.02) = 0.476%
T HA SER 95 - HB3 LYS+ 69 11.111% * 0.4206% (0.19 1.0 10.00 0.02 0.02) = 0.421%
HA ASN 29 - HB3 LYS+ 69 11.111% * 0.1023% (0.46 1.0 1.00 0.02 0.02) = 0.102%
HA LYS+ 66 - HB3 LYS+ 69 11.111% * 0.1014% (0.45 1.0 1.00 0.02 1.99) = 0.101%
HA ASP- 75 - HB3 LYS+ 69 11.111% * 0.0620% (0.28 1.0 1.00 0.02 0.02) = 0.062%
HB2 SER 67 - HB3 LYS+ 69 11.111% * 0.0538% (0.24 1.0 1.00 0.02 19.40) = 0.054%
HA ASP- 55 - HB3 LYS+ 69 11.111% * 0.0384% (0.17 1.0 1.00 0.02 0.02) = 0.038%
HA VAL 4 - HB3 LYS+ 69 11.111% * 0.0179% (0.08 1.0 1.00 0.02 0.32) = 0.018%
Peak 2404 (4.34, 1.56, 29.90 ppm):
9 chemical-shift based assignments, quality = 0.244, support = 3.36, residual support = 38.8:
T HA LYS+ 69 - QD LYS+ 69 11.111% * 91.7444% (0.25 10.00 3.60 41.42) = 91.744% kept
HB2 SER 67 - QD LYS+ 69 11.111% * 3.8754% (0.22 1.00 0.97 19.40) = 3.875% kept
HA LYS+ 66 - QD LYS+ 69 11.111% * 3.2955% (0.27 1.00 0.67 1.99) = 3.296% kept
HA ALA 65 - QD LYS+ 69 11.111% * 0.6034% (0.28 1.00 0.12 0.02) = 0.603%
T HA SER 95 - QD LYS+ 69 11.111% * 0.2739% (0.07 10.00 0.02 0.02) = 0.274%
HA ASN 29 - QD LYS+ 69 11.111% * 0.1039% (0.28 1.00 0.02 0.02) = 0.104%
HA ASP- 75 - QD LYS+ 69 11.111% * 0.0452% (0.12 1.00 0.02 0.02) = 0.045%
HA VAL 4 - QD LYS+ 69 11.111% * 0.0339% (0.09 1.00 0.02 0.32) = 0.034%
HA ASP- 55 - QD LYS+ 69 11.111% * 0.0245% (0.07 1.00 0.02 0.02) = 0.024%
Peak 2405 (2.92, 2.63, 40.25 ppm):
10 chemical-shift based assignments, quality = 0.746, support = 2.21, residual support = 27.3:
O T HB2 ASP- 70 - HB3 ASP- 70 10.000% * 62.1659% (0.75 10.0 10.00 3.20 43.42) = 62.166% kept
T HB2 ASP- 30 - HB3 ASP- 70 10.000% * 24.4386% (0.75 1.0 10.00 0.79 1.26) = 24.439% kept
T HB3 PHE 16 - HB3 ASP- 70 10.000% * 9.3149% (0.74 1.0 10.00 0.31 0.02) = 9.315% kept
T HB2 ASP- 63 - HB3 ASP- 70 10.000% * 3.1161% (0.75 1.0 10.00 0.10 0.31) = 3.116% kept
HB2 ASP- 54 - HB3 ASP- 70 10.000% * 0.8256% (0.46 1.0 1.00 0.44 3.43) = 0.826%
HD3 ARG+ 74 - HB3 ASP- 70 10.000% * 0.0558% (0.68 1.0 1.00 0.02 0.02) = 0.056%
HE3 LYS+ 33 - HB3 ASP- 70 10.000% * 0.0352% (0.43 1.0 1.00 0.02 5.79) = 0.035%
HE2 LYS+ 33 - HB3 ASP- 70 10.000% * 0.0192% (0.23 1.0 1.00 0.02 5.79) = 0.019%
HE3 LYS+ 58 - HB3 ASP- 70 10.000% * 0.0192% (0.23 1.0 1.00 0.02 4.38) = 0.019%
HB2 PHE 51 - HB3 ASP- 70 10.000% * 0.0096% (0.12 1.0 1.00 0.02 0.67) = 0.010%
Peak 2406 (4.39, 2.92, 40.25 ppm):
36 chemical-shift based assignments, quality = 0.736, support = 2.22, residual support = 28.3:
O T HA ASP- 70 - HB2 ASP- 70 2.778% * 35.7072% (0.75 10.0 10.00 2.75 43.42) = 35.707% kept
O T HA ASP- 30 - HB2 ASP- 30 2.778% * 35.7072% (0.75 10.0 10.00 2.93 35.20) = 35.707% kept
T HA ASP- 70 - HB2 ASP- 63 2.778% * 13.5746% (0.75 1.0 10.00 0.76 0.31) = 13.575% kept
T HA ASP- 70 - HB2 ASP- 30 2.778% * 12.7514% (0.75 1.0 10.00 0.71 1.26) = 12.751% kept
T HA ASP- 30 - HB2 ASP- 70 2.778% * 0.3571% (0.75 1.0 10.00 0.02 1.26) = 0.357%
T HA ASP- 30 - HB2 ASP- 63 2.778% * 0.3571% (0.75 1.0 10.00 0.02 0.02) = 0.357%
T HA LYS+ 58 - HB2 ASP- 30 2.778% * 0.2599% (0.55 1.0 10.00 0.02 0.02) = 0.260%
T HA LYS+ 58 - HB2 ASP- 70 2.778% * 0.2599% (0.55 1.0 10.00 0.02 4.38) = 0.260%
T HA LYS+ 58 - HB2 ASP- 63 2.778% * 0.2599% (0.55 1.0 10.00 0.02 0.02) = 0.260%
T HA ASP- 70 - HB3 PHE 16 2.778% * 0.0909% (0.19 1.0 10.00 0.02 0.02) = 0.091%
T HA ASP- 30 - HB3 PHE 16 2.778% * 0.0909% (0.19 1.0 10.00 0.02 0.02) = 0.091%
T HA LYS+ 58 - HB3 PHE 16 2.778% * 0.0662% (0.14 1.0 10.00 0.02 0.02) = 0.066%
T HA SER 113 - HB2 ASP- 70 2.778% * 0.0627% (0.13 1.0 10.00 0.02 0.02) = 0.063%
T HA SER 113 - HB2 ASP- 30 2.778% * 0.0627% (0.13 1.0 10.00 0.02 0.02) = 0.063%
T HA SER 113 - HB2 ASP- 63 2.778% * 0.0627% (0.13 1.0 10.00 0.02 0.02) = 0.063%
HA ARG+ 110 - HB2 ASP- 63 2.778% * 0.0310% (0.65 1.0 1.00 0.02 0.02) = 0.031%
HA ARG+ 110 - HB2 ASP- 70 2.778% * 0.0310% (0.65 1.0 1.00 0.02 0.02) = 0.031%
HA ARG+ 110 - HB2 ASP- 30 2.778% * 0.0310% (0.65 1.0 1.00 0.02 0.02) = 0.031%
HA GLN 56 - HB2 ASP- 30 2.778% * 0.0217% (0.46 1.0 1.00 0.02 0.02) = 0.022%
HA GLN 56 - HB2 ASP- 63 2.778% * 0.0217% (0.46 1.0 1.00 0.02 0.02) = 0.022%
HA GLN 56 - HB2 ASP- 70 2.778% * 0.0217% (0.46 1.0 1.00 0.02 0.02) = 0.022%
HA1 GLY 59 - HB2 ASP- 70 2.778% * 0.0203% (0.43 1.0 1.00 0.02 0.02) = 0.020%
HA1 GLY 59 - HB2 ASP- 63 2.778% * 0.0203% (0.43 1.0 1.00 0.02 0.02) = 0.020%
HA1 GLY 59 - HB2 ASP- 30 2.778% * 0.0203% (0.43 1.0 1.00 0.02 0.02) = 0.020%
T HA SER 113 - HB3 PHE 16 2.778% * 0.0160% (0.03 1.0 10.00 0.02 0.02) = 0.016%
HA VAL 4 - HB2 ASP- 70 2.778% * 0.0134% (0.28 1.0 1.00 0.02 0.46) = 0.013%
HA VAL 4 - HB2 ASP- 30 2.778% * 0.0134% (0.28 1.0 1.00 0.02 0.02) = 0.013%
HA VAL 4 - HB2 ASP- 63 2.778% * 0.0134% (0.28 1.0 1.00 0.02 0.02) = 0.013%
HB THR 42 - HB2 ASP- 63 2.778% * 0.0100% (0.21 1.0 1.00 0.02 0.02) = 0.010%
HB THR 42 - HB2 ASP- 70 2.778% * 0.0100% (0.21 1.0 1.00 0.02 0.02) = 0.010%
HB THR 42 - HB2 ASP- 30 2.778% * 0.0100% (0.21 1.0 1.00 0.02 0.02) = 0.010%
HA ARG+ 110 - HB3 PHE 16 2.778% * 0.0079% (0.17 1.0 1.00 0.02 0.02) = 0.008%
HA GLN 56 - HB3 PHE 16 2.778% * 0.0055% (0.12 1.0 1.00 0.02 0.02) = 0.006%
HA1 GLY 59 - HB3 PHE 16 2.778% * 0.0052% (0.11 1.0 1.00 0.02 0.02) = 0.005%
HA VAL 4 - HB3 PHE 16 2.778% * 0.0034% (0.07 1.0 1.00 0.02 0.02) = 0.003%
HB THR 42 - HB3 PHE 16 2.778% * 0.0025% (0.05 1.0 1.00 0.02 0.02) = 0.003%
Peak 2407 (2.63, 2.92, 40.25 ppm):
32 chemical-shift based assignments, quality = 0.717, support = 2.44, residual support = 29.2:
O T HB3 ASP- 70 - HB2 ASP- 70 3.125% * 63.0469% (0.75 10.0 10.00 3.20 43.42) = 63.047% kept
T HB3 ASP- 70 - HB2 ASP- 30 3.125% * 24.7850% (0.75 1.0 10.00 0.79 1.26) = 24.785% kept
QB ASN 29 - HB2 ASP- 30 3.125% * 4.1556% (0.26 1.0 1.00 3.86 25.34) = 4.156% kept
HE3 LYS+ 32 - HB2 ASP- 30 3.125% * 3.7530% (0.75 1.0 1.00 1.20 11.71) = 3.753% kept
HE3 LYS+ 32 - HB2 ASP- 70 3.125% * 1.6324% (0.75 1.0 1.00 0.52 1.29) = 1.632% kept
QB ASN 29 - HB2 ASP- 63 3.125% * 1.2565% (0.26 1.0 1.00 1.17 0.37) = 1.257% kept
T HB3 ASP- 70 - HB2 ASP- 63 3.125% * 0.6305% (0.75 1.0 10.00 0.02 0.31) = 0.630%
T HB3 ASP- 70 - HB3 PHE 16 3.125% * 0.1606% (0.19 1.0 10.00 0.02 0.02) = 0.161%
QB MET 102 - HB2 ASP- 30 3.125% * 0.0629% (0.75 1.0 1.00 0.02 0.02) = 0.063%
QB MET 102 - HB2 ASP- 70 3.125% * 0.0629% (0.75 1.0 1.00 0.02 0.02) = 0.063%
QB MET 102 - HB2 ASP- 63 3.125% * 0.0629% (0.75 1.0 1.00 0.02 0.02) = 0.063%
HE3 LYS+ 32 - HB2 ASP- 63 3.125% * 0.0625% (0.75 1.0 1.00 0.02 0.02) = 0.062%
QB ASP- 105 - HB2 ASP- 70 3.125% * 0.0283% (0.34 1.0 1.00 0.02 0.02) = 0.028%
QB ASP- 105 - HB2 ASP- 63 3.125% * 0.0283% (0.34 1.0 1.00 0.02 0.02) = 0.028%
QB ASP- 105 - HB2 ASP- 30 3.125% * 0.0283% (0.34 1.0 1.00 0.02 0.02) = 0.028%
QB ASN 29 - HB2 ASP- 70 3.125% * 0.0215% (0.26 1.0 1.00 0.02 0.02) = 0.022%
QE LYS+ 99 - HB2 ASP- 63 3.125% * 0.0195% (0.23 1.0 1.00 0.02 0.02) = 0.019%
QE LYS+ 99 - HB2 ASP- 70 3.125% * 0.0195% (0.23 1.0 1.00 0.02 0.02) = 0.019%
QE LYS+ 99 - HB2 ASP- 30 3.125% * 0.0195% (0.23 1.0 1.00 0.02 0.02) = 0.019%
HB3 ASP- 6 - HB2 ASP- 30 3.125% * 0.0175% (0.21 1.0 1.00 0.02 0.02) = 0.018%
HB3 ASP- 6 - HB2 ASP- 63 3.125% * 0.0175% (0.21 1.0 1.00 0.02 0.02) = 0.018%
HB3 ASP- 6 - HB2 ASP- 70 3.125% * 0.0175% (0.21 1.0 1.00 0.02 0.02) = 0.018%
QB ASP- 112 - HB2 ASP- 63 3.125% * 0.0175% (0.21 1.0 1.00 0.02 0.02) = 0.018%
QB ASP- 112 - HB2 ASP- 30 3.125% * 0.0175% (0.21 1.0 1.00 0.02 0.02) = 0.018%
QB ASP- 112 - HB2 ASP- 70 3.125% * 0.0175% (0.21 1.0 1.00 0.02 0.02) = 0.018%
QB MET 102 - HB3 PHE 16 3.125% * 0.0160% (0.19 1.0 1.00 0.02 0.02) = 0.016%
HE3 LYS+ 32 - HB3 PHE 16 3.125% * 0.0159% (0.19 1.0 1.00 0.02 0.25) = 0.016%
QB ASP- 105 - HB3 PHE 16 3.125% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.007%
QB ASN 29 - HB3 PHE 16 3.125% * 0.0055% (0.07 1.0 1.00 0.02 0.02) = 0.005%
QE LYS+ 99 - HB3 PHE 16 3.125% * 0.0050% (0.06 1.0 1.00 0.02 0.02) = 0.005%
HB3 ASP- 6 - HB3 PHE 16 3.125% * 0.0045% (0.05 1.0 1.00 0.02 0.02) = 0.004%
QB ASP- 112 - HB3 PHE 16 3.125% * 0.0045% (0.05 1.0 1.00 0.02 0.02) = 0.004%
Peak 2408 (2.92, 4.39, 57.08 ppm):
11 chemical-shift based assignments, quality = 0.716, support = 1.77, residual support = 23.4:
O T HB2 ASP- 70 - HA ASP- 70 9.091% * 53.1128% (0.73 10.0 10.00 2.75 43.42) = 53.113% kept
T HB2 ASP- 63 - HA ASP- 70 9.091% * 20.1916% (0.73 1.0 10.00 0.76 0.31) = 20.192% kept
T HB2 ASP- 30 - HA ASP- 70 9.091% * 18.9671% (0.73 1.0 10.00 0.71 1.26) = 18.967% kept
T HB3 PHE 16 - HA ASP- 70 9.091% * 4.5640% (0.76 1.0 10.00 0.17 0.02) = 4.564% kept
HE3 LYS+ 33 - HA ASP- 70 9.091% * 1.2964% (0.31 1.0 1.00 1.15 5.79) = 1.296% kept
HE2 LYS+ 33 - HA ASP- 70 9.091% * 0.9890% (0.34 1.0 1.00 0.80 5.79) = 0.989%
HB2 PHE 51 - HA ASP- 70 9.091% * 0.4430% (0.19 1.0 1.00 0.65 0.67) = 0.443%
T HE3 LYS+ 58 - HA ASP- 70 9.091% * 0.2467% (0.34 1.0 10.00 0.02 4.38) = 0.247%
T HB3 TYR 107 - HA ASP- 70 9.091% * 0.1225% (0.17 1.0 10.00 0.02 0.02) = 0.123%
HD3 ARG+ 74 - HA ASP- 70 9.091% * 0.0421% (0.58 1.0 1.00 0.02 0.02) = 0.042%
HB2 ASP- 54 - HA ASP- 70 9.091% * 0.0247% (0.34 1.0 1.00 0.02 3.43) = 0.025%
Peak 2409 (2.63, 4.39, 57.08 ppm):
8 chemical-shift based assignments, quality = 0.758, support = 3.16, residual support = 41.8:
O T HB3 ASP- 70 - HA ASP- 70 12.500% * 96.2369% (0.76 10.0 10.00 3.26 43.42) = 96.237% kept
HE3 LYS+ 32 - HA ASP- 70 12.500% * 3.5079% (0.75 1.0 1.00 0.74 1.29) = 3.508% kept
QB MET 102 - HA ASP- 70 12.500% * 0.0960% (0.76 1.0 1.00 0.02 0.02) = 0.096%
QB ASP- 105 - HA ASP- 70 12.500% * 0.0431% (0.34 1.0 1.00 0.02 0.02) = 0.043%
QB ASN 29 - HA ASP- 70 12.500% * 0.0328% (0.26 1.0 1.00 0.02 0.02) = 0.033%
QE LYS+ 99 - HA ASP- 70 12.500% * 0.0297% (0.23 1.0 1.00 0.02 0.02) = 0.030%
HB3 ASP- 6 - HA ASP- 70 12.500% * 0.0268% (0.21 1.0 1.00 0.02 0.02) = 0.027%
QB ASP- 112 - HA ASP- 70 12.500% * 0.0268% (0.21 1.0 1.00 0.02 0.02) = 0.027%
Peak 2410 (2.50, 4.39, 57.08 ppm):
4 chemical-shift based assignments, quality = 0.726, support = 0.151, residual support = 0.683:
HB3 ASP- 63 - HA ASP- 70 25.000% * 55.9199% (0.75 0.18 0.31) = 55.920% kept
HB3 ASP- 30 - HA ASP- 70 25.000% * 40.2866% (0.73 0.13 1.26) = 40.287% kept
QB MET 96 - HA ASP- 70 25.000% * 2.1915% (0.26 0.02 0.02) = 2.192% kept
QB ASP- 15 - HA ASP- 70 25.000% * 1.6020% (0.19 0.02 0.02) = 1.602% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2413 (8.45, 1.88, 33.45 ppm):
6 chemical-shift based assignments, quality = 0.308, support = 5.18, residual support = 39.3:
O HN LYS+ 69 - HB2 LYS+ 69 16.667% * 94.8927% (0.31 10.0 5.40 41.42) = 94.893% kept
HN GLU- 89 - HB2 LYS+ 69 16.667% * 4.4059% (0.22 1.0 1.35 0.23) = 4.406% kept
HN LYS+ 69 - HB VAL 39 16.667% * 0.2281% (0.76 1.0 0.02 0.02) = 0.228%
HN ASP- 15 - HB VAL 39 16.667% * 0.2236% (0.74 1.0 0.02 0.02) = 0.224%
HN GLU- 89 - HB VAL 39 16.667% * 0.1567% (0.52 1.0 0.02 0.02) = 0.157%
HN ASP- 15 - HB2 LYS+ 69 16.667% * 0.0930% (0.31 1.0 0.02 0.02) = 0.093%
Peak 2414 (8.25, 1.55, 33.45 ppm):
5 chemical-shift based assignments, quality = 0.369, support = 3.78, residual support = 19.8:
HN ASP- 70 - HB3 LYS+ 69 20.000% * 74.9862% (0.35 4.81 26.21) = 74.986% kept
HN ASP- 90 - HB3 LYS+ 69 20.000% * 17.1336% (0.43 0.89 0.80) = 17.134% kept
HN ASP- 52 - HB3 LYS+ 69 20.000% * 6.1920% (0.43 0.32 0.02) = 6.192% kept
HN THR 111 - HB3 LYS+ 69 20.000% * 1.5973% (0.33 0.11 0.02) = 1.597% kept
HN ASP- 93 - HB3 LYS+ 69 20.000% * 0.0909% (0.10 0.02 0.02) = 0.091%
Peak 2415 (8.44, 1.55, 33.45 ppm):
5 chemical-shift based assignments, quality = 0.291, support = 5.63, residual support = 40.5:
O HN LYS+ 69 - HB3 LYS+ 69 20.000% * 97.7269% (0.30 10.0 5.73 41.42) = 97.727% kept
HN GLU- 89 - HB3 LYS+ 69 20.000% * 2.0046% (0.09 1.0 1.34 0.23) = 2.005% kept
HN ASP- 15 - HB3 LYS+ 69 20.000% * 0.1155% (0.35 1.0 0.02 0.02) = 0.115%
HN ALA 13 - HB3 LYS+ 69 20.000% * 0.0795% (0.24 1.0 0.02 0.02) = 0.079%
HN SER 95 - HB3 LYS+ 69 20.000% * 0.0735% (0.22 1.0 0.02 0.02) = 0.074%
Peak 2416 (8.44, 4.34, 59.66 ppm):
10 chemical-shift based assignments, quality = 0.523, support = 4.69, residual support = 34.5:
O HN LYS+ 69 - HA LYS+ 69 10.000% * 79.4633% (0.62 10.0 5.19 41.42) = 79.463% kept
O HN SER 95 - HA SER 95 10.000% * 19.0970% (0.15 10.0 2.91 8.36) = 19.097% kept
HN GLU- 89 - HA LYS+ 69 10.000% * 1.1496% (0.23 1.0 0.80 0.23) = 1.150% kept
HN ASP- 15 - HA LYS+ 69 10.000% * 0.0902% (0.70 1.0 0.02 0.02) = 0.090%
HN ASP- 15 - HA SER 95 10.000% * 0.0441% (0.34 1.0 0.02 0.02) = 0.044%
HN ALA 13 - HA LYS+ 69 10.000% * 0.0427% (0.33 1.0 0.02 0.02) = 0.043%
HN SER 95 - HA LYS+ 69 10.000% * 0.0390% (0.30 1.0 0.02 0.02) = 0.039%
HN LYS+ 69 - HA SER 95 10.000% * 0.0389% (0.30 1.0 0.02 0.02) = 0.039%
HN ALA 13 - HA SER 95 10.000% * 0.0209% (0.16 1.0 0.02 0.02) = 0.021%
HN GLU- 89 - HA SER 95 10.000% * 0.0141% (0.11 1.0 0.02 0.02) = 0.014%
Peak 2417 (8.45, 1.56, 29.90 ppm):
3 chemical-shift based assignments, quality = 0.287, support = 4.28, residual support = 37.7:
HN LYS+ 69 - QD LYS+ 69 33.333% * 90.8722% (0.30 4.65 41.42) = 90.872% kept
HN GLU- 89 - QD LYS+ 69 33.333% * 8.7449% (0.20 0.65 0.23) = 8.745% kept
HN ASP- 15 - QD LYS+ 69 33.333% * 0.3829% (0.29 0.02 0.02) = 0.383%
Peak 2418 (8.24, 1.56, 29.90 ppm):
6 chemical-shift based assignments, quality = 0.178, support = 2.53, residual support = 15.1:
HN ASP- 70 - QD LYS+ 69 16.667% * 56.9712% (0.13 3.85 26.21) = 56.971% kept
HN ASP- 90 - QD LYS+ 69 16.667% * 24.0988% (0.20 1.06 0.80) = 24.099% kept
HN ASP- 52 - QD LYS+ 69 16.667% * 15.0649% (0.29 0.47 0.02) = 15.065% kept
HN THR 111 - QD LYS+ 69 16.667% * 3.4287% (0.29 0.11 0.02) = 3.429% kept
HN ASP- 93 - QD LYS+ 69 16.667% * 0.3209% (0.14 0.02 0.02) = 0.321%
HN ARG+ 115 - QD LYS+ 69 16.667% * 0.1155% (0.05 0.02 0.02) = 0.115%
Peak 2419 (8.24, 4.39, 57.08 ppm):
6 chemical-shift based assignments, quality = 0.35, support = 4.47, residual support = 41.7:
O HN ASP- 70 - HA ASP- 70 16.667% * 95.9546% (0.34 10.0 4.65 43.42) = 95.955% kept
HN ASP- 90 - HA ASP- 70 16.667% * 2.0760% (0.52 1.0 0.28 0.02) = 2.076% kept
HN ASP- 52 - HA ASP- 70 16.667% * 1.6212% (0.75 1.0 0.15 0.02) = 1.621% kept
HN THR 111 - HA ASP- 70 16.667% * 0.2065% (0.73 1.0 0.02 0.02) = 0.207%
HN ASP- 93 - HA ASP- 70 16.667% * 0.1042% (0.37 1.0 0.02 0.02) = 0.104%
HN ARG+ 115 - HA ASP- 70 16.667% * 0.0375% (0.13 1.0 0.02 0.02) = 0.037%
Peak 2420 (8.07, 4.39, 57.08 ppm):
8 chemical-shift based assignments, quality = 0.398, support = 3.98, residual support = 18.6:
O HN LEU 71 - HA ASP- 70 12.500% * 63.3646% (0.23 10.0 5.24 28.09) = 63.365% kept
HN ASP- 30 - HA ASP- 70 12.500% * 20.5326% (0.76 1.0 2.00 1.26) = 20.533% kept
HN ASP- 54 - HA ASP- 70 12.500% * 14.7377% (0.64 1.0 1.72 3.43) = 14.738% kept
HN THR 106 - HA ASP- 70 12.500% * 0.9555% (0.12 1.0 0.60 0.02) = 0.956%
HN PHE 91 - HA ASP- 70 12.500% * 0.1491% (0.55 1.0 0.02 0.02) = 0.149%
HN LEU 35 - HA ASP- 70 12.500% * 0.1328% (0.49 1.0 0.02 0.02) = 0.133%
HN VAL 114 - HA ASP- 70 12.500% * 0.0999% (0.37 1.0 0.02 0.02) = 0.100%
HN LYS+ 92 - HA ASP- 70 12.500% * 0.0278% (0.10 1.0 0.02 0.02) = 0.028%
Peak 2421 (8.08, 2.63, 40.25 ppm):
8 chemical-shift based assignments, quality = 0.48, support = 3.91, residual support = 19.2:
HN LEU 71 - HB3 ASP- 70 12.500% * 65.1180% (0.40 5.52 28.09) = 65.118% kept
HN ASP- 54 - HB3 ASP- 70 12.500% * 24.4639% (0.74 1.11 3.43) = 24.464% kept
HN ASP- 30 - HB3 ASP- 70 12.500% * 4.4599% (0.70 0.22 1.26) = 4.460% kept
HN THR 2 - HB3 ASP- 70 12.500% * 2.8099% (0.10 0.93 0.02) = 2.810% kept
HN THR 106 - HB3 ASP- 70 12.500% * 2.6211% (0.23 0.38 0.02) = 2.621% kept
HN PHE 91 - HB3 ASP- 70 12.500% * 0.2183% (0.37 0.02 0.02) = 0.218%
HN LEU 35 - HB3 ASP- 70 12.500% * 0.1843% (0.31 0.02 0.02) = 0.184%
HN VAL 114 - HB3 ASP- 70 12.500% * 0.1247% (0.21 0.02 0.02) = 0.125%
Peak 2422 (8.27, 2.63, 40.25 ppm):
5 chemical-shift based assignments, quality = 0.57, support = 4.99, residual support = 40.1:
O HN ASP- 70 - HB3 ASP- 70 20.000% * 92.2556% (0.58 10.0 5.30 43.42) = 92.256% kept
HN ASP- 55 - HB3 ASP- 70 20.000% * 6.2509% (0.52 1.0 1.51 0.11) = 6.251% kept
HN ASP- 90 - HB3 ASP- 70 20.000% * 1.4013% (0.40 1.0 0.44 0.02) = 1.401% kept
HN SER 103 - HB3 ASP- 70 20.000% * 0.0683% (0.43 1.0 0.02 0.02) = 0.068%
HN ASP- 52 - HB3 ASP- 70 20.000% * 0.0239% (0.15 1.0 0.02 0.02) = 0.024%
Peak 2423 (8.69, 2.63, 40.25 ppm):
3 chemical-shift based assignments, quality = 0.717, support = 2.33, residual support = 17.1:
HN SER 67 - HB3 ASP- 70 33.333% * 73.7855% (0.75 2.75 22.83) = 73.786% kept
HN ALA 81 - HB3 ASP- 70 33.333% * 26.1309% (0.63 1.15 1.12) = 26.131% kept
HN VAL 84 - HB3 ASP- 70 33.333% * 0.0836% (0.12 0.02 0.02) = 0.084%
Peak 2424 (8.69, 2.91, 40.25 ppm):
8 chemical-shift based assignments, quality = 0.673, support = 2.96, residual support = 14.2:
HN SER 67 - HB2 ASP- 70 12.500% * 61.5942% (0.69 4.31 22.83) = 61.594% kept
HN ALA 81 - HB2 ASP- 70 12.500% * 16.0170% (0.70 1.10 1.12) = 16.017% kept
HN SER 67 - HB2 ASP- 30 12.500% * 10.0874% (0.69 0.71 0.02) = 10.087% kept
HN SER 67 - HB2 ASP- 63 12.500% * 6.1073% (0.69 0.43 0.02) = 6.107% kept
HN SER 67 - HB3 PHE 16 12.500% * 2.9991% (0.16 0.88 0.12) = 2.999% kept
HN ALA 81 - HB2 ASP- 30 12.500% * 2.8357% (0.70 0.20 0.02) = 2.836% kept
HN ALA 81 - HB2 ASP- 63 12.500% * 0.2903% (0.70 0.02 0.02) = 0.290%
HN ALA 81 - HB3 PHE 16 12.500% * 0.0692% (0.17 0.02 0.02) = 0.069%
Peak 2425 (8.08, 4.25, 55.78 ppm):
27 chemical-shift based assignments, quality = 0.205, support = 5.48, residual support = 113.7:
O HN LEU 71 - HA LEU 71 3.704% * 55.5481% (0.23 10.0 6.63 150.38) = 55.548% kept
O HN LEU 35 - HA LEU 35 3.704% * 17.9457% (0.08 10.0 7.91 164.27) = 17.946% kept
HN ASP- 54 - HA LEU 71 3.704% * 7.0359% (0.30 1.0 1.98 4.80) = 7.036% kept
HN ASP- 30 - HA LEU 35 3.704% * 6.7138% (0.25 1.0 2.29 4.18) = 6.714% kept
HN ASP- 30 - HA LEU 71 3.704% * 2.9241% (0.22 1.0 1.11 1.21) = 2.924% kept
HN LEU 71 - HA LEU 35 3.704% * 2.7949% (0.26 1.0 0.91 1.86) = 2.795% kept
HN ASP- 30 - HA MET 26 3.704% * 2.1451% (0.20 1.0 0.92 0.02) = 2.145% kept
HN ASP- 54 - HA MET 26 3.704% * 1.3995% (0.27 1.0 0.44 0.02) = 1.400% kept
HN LEU 71 - HA MET 26 3.704% * 1.1886% (0.21 1.0 0.48 0.02) = 1.189% kept
HN PHE 91 - HA LEU 35 3.704% * 0.7085% (0.09 1.0 0.63 0.02) = 0.709%
HN THR 106 - HA LEU 71 3.704% * 0.5742% (0.16 1.0 0.30 0.02) = 0.574%
HN LEU 35 - HA LEU 71 3.704% * 0.5171% (0.07 1.0 0.64 1.86) = 0.517%
HN VAL 114 - HA LEU 35 3.704% * 0.1746% (0.05 1.0 0.32 0.02) = 0.175%
HN ASP- 54 - HA LEU 35 3.704% * 0.0790% (0.33 1.0 0.02 0.02) = 0.079%
HN THR 106 - HA LEU 35 3.704% * 0.0424% (0.18 1.0 0.02 0.02) = 0.042%
HN THR 106 - HA MET 26 3.704% * 0.0339% (0.14 1.0 0.02 0.02) = 0.034%
HN THR 2 - HA LEU 35 3.704% * 0.0224% (0.09 1.0 0.02 0.02) = 0.022%
HN THR 2 - HA LEU 71 3.704% * 0.0202% (0.09 1.0 0.02 0.02) = 0.020%
HN PHE 91 - HA LEU 71 3.704% * 0.0202% (0.09 1.0 0.02 0.02) = 0.020%
HN THR 2 - HA MET 26 3.704% * 0.0179% (0.08 1.0 0.02 0.02) = 0.018%
HN PHE 91 - HA MET 26 3.704% * 0.0179% (0.08 1.0 0.02 0.02) = 0.018%
HN LYS+ 119 - HA LEU 35 3.704% * 0.0160% (0.07 1.0 0.02 0.02) = 0.016%
HN LYS+ 119 - HA LEU 71 3.704% * 0.0144% (0.06 1.0 0.02 0.02) = 0.014%
HN LEU 35 - HA MET 26 3.704% * 0.0143% (0.06 1.0 0.02 0.62) = 0.014%
HN LYS+ 119 - HA MET 26 3.704% * 0.0127% (0.05 1.0 0.02 0.02) = 0.013%
HN VAL 114 - HA LEU 71 3.704% * 0.0098% (0.04 1.0 0.02 0.02) = 0.010%
HN VAL 114 - HA MET 26 3.704% * 0.0087% (0.04 1.0 0.02 0.02) = 0.009%
Peak 2426 (8.08, 1.94, 42.84 ppm):
9 chemical-shift based assignments, quality = 0.762, support = 5.92, residual support = 112.2:
O HN LEU 71 - HB2 LEU 71 11.111% * 73.8954% (0.73 10.0 6.76 150.38) = 73.895% kept
HN ASP- 54 - HB2 LEU 71 11.111% * 20.2989% (0.94 1.0 4.28 4.80) = 20.299% kept
HN ASP- 30 - HB2 LEU 71 11.111% * 4.6652% (0.69 1.0 1.33 1.21) = 4.665% kept
HN THR 106 - HB2 LEU 71 11.111% * 0.8495% (0.50 1.0 0.33 0.02) = 0.849%
HN THR 2 - HB2 LEU 71 11.111% * 0.2104% (0.27 1.0 0.16 0.02) = 0.210%
HN PHE 91 - HB2 LEU 71 11.111% * 0.0269% (0.27 1.0 0.02 0.02) = 0.027%
HN LEU 35 - HB2 LEU 71 11.111% * 0.0215% (0.21 1.0 0.02 1.86) = 0.022%
HN LYS+ 119 - HB2 LEU 71 11.111% * 0.0191% (0.19 1.0 0.02 0.02) = 0.019%
HN VAL 114 - HB2 LEU 71 11.111% * 0.0131% (0.13 1.0 0.02 0.02) = 0.013%
Peak 2427 (8.08, 1.75, 42.84 ppm):
9 chemical-shift based assignments, quality = 0.744, support = 6.02, residual support = 124.8:
O HN LEU 71 - HB3 LEU 71 11.111% * 82.5947% (0.73 10.0 6.91 150.38) = 82.595% kept
HN ASP- 54 - HB3 LEU 71 11.111% * 11.8305% (0.94 1.0 2.23 4.80) = 11.830% kept
HN ASP- 30 - HB3 LEU 71 11.111% * 4.3000% (0.69 1.0 1.10 1.21) = 4.300% kept
HN THR 106 - HB3 LEU 71 11.111% * 0.9495% (0.50 1.0 0.33 0.02) = 0.949%
HN THR 2 - HB3 LEU 71 11.111% * 0.2352% (0.27 1.0 0.16 0.02) = 0.235%
HN PHE 91 - HB3 LEU 71 11.111% * 0.0300% (0.27 1.0 0.02 0.02) = 0.030%
HN LEU 35 - HB3 LEU 71 11.111% * 0.0241% (0.21 1.0 0.02 1.86) = 0.024%
HN LYS+ 119 - HB3 LEU 71 11.111% * 0.0214% (0.19 1.0 0.02 0.02) = 0.021%
HN VAL 114 - HB3 LEU 71 11.111% * 0.0146% (0.13 1.0 0.02 0.02) = 0.015%
Peak 2428 (7.67, 1.94, 42.84 ppm):
3 chemical-shift based assignments, quality = 0.837, support = 6.37, residual support = 37.3:
HN GLY 72 - HB2 LEU 71 33.333% * 79.6432% (0.86 7.59 46.37) = 79.643% kept
HN LYS+ 33 - HB2 LEU 71 33.333% * 16.8275% (0.88 1.56 1.91) = 16.828% kept
HN VAL 73 - HB2 LEU 71 33.333% * 3.5292% (0.15 1.95 2.53) = 3.529% kept
Peak 2429 (7.67, 4.25, 55.78 ppm):
9 chemical-shift based assignments, quality = 0.271, support = 5.81, residual support = 38.9:
O HN GLY 72 - HA LEU 71 11.111% * 83.0556% (0.27 10.0 6.73 46.37) = 83.056% kept
HN LYS+ 33 - HA LEU 71 11.111% * 7.3993% (0.28 1.0 1.73 1.91) = 7.399% kept
HN GLY 72 - HA LEU 35 11.111% * 3.4529% (0.30 1.0 0.75 0.02) = 3.453% kept
HN LYS+ 33 - HA LEU 35 11.111% * 3.4071% (0.31 1.0 0.72 5.20) = 3.407% kept
HN VAL 73 - HA LEU 71 11.111% * 1.7427% (0.05 1.0 2.44 2.53) = 1.743% kept
HN GLY 72 - HA MET 26 11.111% * 0.8382% (0.24 1.0 0.23 0.02) = 0.838%
HN LYS+ 33 - HA MET 26 11.111% * 0.0757% (0.25 1.0 0.02 0.92) = 0.076%
HN VAL 73 - HA LEU 35 11.111% * 0.0158% (0.05 1.0 0.02 0.58) = 0.016%
HN VAL 73 - HA MET 26 11.111% * 0.0127% (0.04 1.0 0.02 0.02) = 0.013%
Peak 2430 (7.41, 4.25, 55.78 ppm):
12 chemical-shift based assignments, quality = 0.219, support = 6.72, residual support = 144.7:
O HN MET 26 - HA MET 26 8.333% * 95.3954% (0.23 10.0 7.00 151.23) = 95.395% kept
HN LYS+ 66 - HA LEU 71 8.333% * 2.5342% (0.08 1.0 1.58 17.02) = 2.534% kept
HE21 GLN 49 - HA MET 26 8.333% * 1.0906% (0.10 1.0 0.51 0.02) = 1.091% kept
HZ2 TRP 117 - HA MET 26 8.333% * 0.4541% (0.13 1.0 0.16 0.02) = 0.454%
HN MET 26 - HA LEU 35 8.333% * 0.1195% (0.28 1.0 0.02 0.62) = 0.119%
HN MET 26 - HA LEU 71 8.333% * 0.1077% (0.26 1.0 0.02 0.02) = 0.108%
HZ2 TRP 117 - HA LEU 35 8.333% * 0.0696% (0.17 1.0 0.02 0.02) = 0.070%
HZ2 TRP 117 - HA LEU 71 8.333% * 0.0628% (0.15 1.0 0.02 0.02) = 0.063%
HE21 GLN 49 - HA LEU 35 8.333% * 0.0537% (0.13 1.0 0.02 0.02) = 0.054%
HE21 GLN 49 - HA LEU 71 8.333% * 0.0484% (0.11 1.0 0.02 0.02) = 0.048%
HN LYS+ 66 - HA LEU 35 8.333% * 0.0357% (0.08 1.0 0.02 0.02) = 0.036%
HN LYS+ 66 - HA MET 26 8.333% * 0.0285% (0.07 1.0 0.02 0.22) = 0.028%
Peak 2431 (7.38, 0.83, 28.28 ppm):
3 chemical-shift based assignments, quality = 0.927, support = 4.01, residual support = 16.4:
HN LYS+ 66 - HG LEU 71 33.333% * 96.5489% (0.95 4.14 17.02) = 96.549% kept
QE PHE 16 - HG LEU 71 33.333% * 1.7419% (0.22 0.32 0.81) = 1.742% kept
HD22 ASN 12 - HG LEU 71 33.333% * 1.7092% (0.20 0.36 0.02) = 1.709% kept
Peak 2432 (7.67, 0.83, 28.28 ppm):
3 chemical-shift based assignments, quality = 0.859, support = 6.24, residual support = 33.3:
HN GLY 72 - HG LEU 71 33.333% * 70.6308% (0.89 7.72 46.37) = 70.631% kept
HN LYS+ 33 - HG LEU 71 33.333% * 24.8860% (0.91 2.64 1.91) = 24.886% kept
HN VAL 73 - HG LEU 71 33.333% * 4.4832% (0.15 2.85 2.53) = 4.483% kept
Peak 2433 (8.08, 0.83, 28.28 ppm):
9 chemical-shift based assignments, quality = 0.811, support = 5.17, residual support = 80.4:
HN LEU 71 - HG LEU 71 11.111% * 52.2579% (0.75 7.17 150.38) = 52.258% kept
HN ASP- 54 - HG LEU 71 11.111% * 34.3816% (0.97 3.68 4.80) = 34.382% kept
HN ASP- 30 - HG LEU 71 11.111% * 10.3335% (0.72 1.49 1.21) = 10.333% kept
HN THR 106 - HG LEU 71 11.111% * 1.8597% (0.52 0.37 0.02) = 1.860% kept
HN LEU 35 - HG LEU 71 11.111% * 0.6357% (0.22 0.30 1.86) = 0.636%
HN THR 2 - HG LEU 71 11.111% * 0.4151% (0.27 0.16 0.02) = 0.415%
HN PHE 91 - HG LEU 71 11.111% * 0.0530% (0.27 0.02 0.02) = 0.053%
HN LYS+ 119 - HG LEU 71 11.111% * 0.0377% (0.20 0.02 0.02) = 0.038%
HN VAL 114 - HG LEU 71 11.111% * 0.0258% (0.13 0.02 0.02) = 0.026%
Peak 2434 (8.30, 0.83, 28.28 ppm):
6 chemical-shift based assignments, quality = 0.465, support = 1.86, residual support = 3.74:
HN VAL 39 - HG LEU 71 16.667% * 44.1969% (0.44 2.56 7.47) = 44.197% kept
HN ASP- 55 - HG LEU 71 16.667% * 34.8330% (0.52 1.72 0.89) = 34.833% kept
HN LEU 28 - HG LEU 71 16.667% * 10.8524% (0.37 0.75 0.65) = 10.852% kept
HN GLN 56 - HG LEU 71 16.667% * 6.3013% (0.25 0.66 0.85) = 6.301% kept
HN MET 102 - HG LEU 71 16.667% * 3.3189% (0.98 0.09 0.02) = 3.319% kept
HN SER 103 - HG LEU 71 16.667% * 0.4974% (0.64 0.02 0.02) = 0.497%
Peak 2435 (8.48, 0.83, 28.28 ppm):
6 chemical-shift based assignments, quality = 0.425, support = 2.5, residual support = 3.0:
HN LEU 68 - HG LEU 71 16.667% * 50.6673% (0.48 2.78 4.21) = 50.667% kept
HN LYS+ 69 - HG LEU 71 16.667% * 32.6856% (0.27 3.14 2.65) = 32.686% kept
HN GLU- 60 - HG LEU 71 16.667% * 10.5198% (0.52 0.53 0.02) = 10.520% kept
HN GLU- 89 - HG LEU 71 16.667% * 4.1358% (0.75 0.14 0.02) = 4.136% kept
HN ASN 12 - HG LEU 71 16.667% * 1.8435% (0.30 0.16 0.02) = 1.843% kept
HN ASP- 15 - HG LEU 71 16.667% * 0.1480% (0.20 0.02 0.02) = 0.148%
Peak 2436 (4.66, 1.06, 23.75 ppm):
7 chemical-shift based assignments, quality = 0.924, support = 2.71, residual support = 7.62:
HA SER 67 - QD2 LEU 71 14.286% * 43.2396% (0.99 3.67 12.56) = 43.240% kept
HA ARG+ 47 - QD2 LEU 71 14.286% * 26.0370% (0.91 2.39 7.38) = 26.037% kept
HA LEU 61 - QD2 LEU 71 14.286% * 23.5353% (0.99 2.00 1.15) = 23.535% kept
HA PRO 17 - QD2 LEU 71 14.286% * 3.4112% (0.56 0.51 0.02) = 3.411% kept
HA ASP- 15 - QD2 LEU 71 14.286% * 1.9458% (0.41 0.40 0.02) = 1.946% kept
HA SER 27 - QD2 LEU 71 14.286% * 1.0117% (0.17 0.49 0.02) = 1.012% kept
HA MET 18 - QD2 LEU 71 14.286% * 0.8195% (0.37 0.19 0.02) = 0.820%
Peak 2437 (7.27, 1.06, 23.75 ppm):
5 chemical-shift based assignments, quality = 0.958, support = 2.08, residual support = 2.79:
HN ASP- 63 - QD2 LEU 71 20.000% * 60.3022% (0.98 2.48 4.11) = 60.302% kept
QD PHE 16 - QD2 LEU 71 20.000% * 37.2506% (0.97 1.56 0.81) = 37.251% kept
HN MET 46 - QD2 LEU 71 20.000% * 1.7005% (0.27 0.25 0.47) = 1.701% kept
QE PHE 91 - QD2 LEU 71 20.000% * 0.4706% (0.95 0.02 0.02) = 0.471%
HE1 HIS 80 - QD2 LEU 71 20.000% * 0.2761% (0.56 0.02 0.02) = 0.276%
Peak 2438 (7.38, 1.06, 23.75 ppm):
3 chemical-shift based assignments, quality = 0.901, support = 4.51, residual support = 15.9:
HN LYS+ 66 - QD2 LEU 71 33.333% * 93.2075% (0.95 4.78 17.02) = 93.207% kept
QE PHE 16 - QD2 LEU 71 33.333% * 3.9285% (0.22 0.87 0.81) = 3.928% kept
HD22 ASN 12 - QD2 LEU 71 33.333% * 2.8640% (0.20 0.72 0.02) = 2.864% kept
Peak 2439 (7.67, 1.06, 23.75 ppm):
3 chemical-shift based assignments, quality = 0.854, support = 6.53, residual support = 37.0:
HN GLY 72 - QD2 LEU 71 33.333% * 78.9410% (0.88 7.79 46.37) = 78.941% kept
HN LYS+ 33 - QD2 LEU 71 33.333% * 16.4249% (0.91 1.57 1.91) = 16.425% kept
HN VAL 73 - QD2 LEU 71 33.333% * 4.6341% (0.15 2.66 2.53) = 4.634% kept
Peak 2440 (8.09, 1.06, 23.75 ppm):
7 chemical-shift based assignments, quality = 0.85, support = 5.59, residual support = 104.5:
HN LEU 71 - QD2 LEU 71 14.286% * 68.8847% (0.93 7.27 150.38) = 68.885% kept
HN ASP- 54 - QD2 LEU 71 14.286% * 15.8092% (0.82 1.89 4.80) = 15.809% kept
HN ASP- 30 - QD2 LEU 71 14.286% * 11.5640% (0.48 2.37 1.21) = 11.564% kept
HN THR 106 - QD2 LEU 71 14.286% * 2.8722% (0.75 0.37 0.02) = 2.872% kept
HN THR 2 - QD2 LEU 71 14.286% * 0.7637% (0.48 0.16 0.02) = 0.764%
HN LYS+ 119 - QD2 LEU 71 14.286% * 0.0752% (0.37 0.02 0.02) = 0.075%
HN GLU- 8 - QD2 LEU 71 14.286% * 0.0309% (0.15 0.02 0.02) = 0.031%
Peak 2441 (8.82, 1.06, 23.75 ppm):
2 chemical-shift based assignments, quality = 0.847, support = 2.76, residual support = 3.51:
HN THR 62 - QD2 LEU 71 50.000% * 88.5892% (0.88 3.03 3.82) = 88.589% kept
HN ARG+ 78 - QD2 LEU 71 50.000% * 11.4108% (0.56 0.62 1.04) = 11.411% kept
Peak 2442 (4.66, 0.83, 28.28 ppm):
7 chemical-shift based assignments, quality = 0.867, support = 2.21, residual support = 4.44:
T HA LEU 61 - HG LEU 71 14.286% * 62.3876% (0.91 10.00 1.23 1.15) = 62.388% kept
HA SER 67 - HG LEU 71 14.286% * 20.5471% (0.91 1.00 4.06 12.56) = 20.547% kept
HA ARG+ 47 - HG LEU 71 14.286% * 15.5605% (0.72 1.00 3.91 7.38) = 15.560% kept
HA SER 27 - HG LEU 71 14.286% * 0.8878% (0.34 1.00 0.48 0.02) = 0.888%
HA MET 18 - HG LEU 71 14.286% * 0.5553% (0.60 1.00 0.17 0.02) = 0.555%
HA PRO 17 - HG LEU 71 14.286% * 0.0374% (0.34 1.00 0.02 0.02) = 0.037%
HA ASP- 15 - HG LEU 71 14.286% * 0.0244% (0.22 1.00 0.02 0.02) = 0.024%
Peak 2443 (8.09, 1.76, 26.66 ppm):
7 chemical-shift based assignments, quality = 0.88, support = 5.41, residual support = 112.8:
HN LEU 71 - QD1 LEU 71 14.286% * 74.4256% (0.95 6.76 150.38) = 74.426% kept
HN ASP- 54 - QD1 LEU 71 14.286% * 17.4866% (0.84 1.80 4.80) = 17.487% kept
HN ASP- 30 - QD1 LEU 71 14.286% * 6.2266% (0.49 1.10 1.21) = 6.227% kept
HN THR 2 - QD1 LEU 71 14.286% * 0.8868% (0.49 0.16 0.02) = 0.887%
HN THR 106 - QD1 LEU 71 14.286% * 0.8512% (0.76 0.10 0.02) = 0.851%
HN LYS+ 119 - QD1 LEU 71 14.286% * 0.0874% (0.38 0.02 0.02) = 0.087%
HN GLU- 8 - QD1 LEU 71 14.286% * 0.0359% (0.15 0.02 0.02) = 0.036%
Peak 2444 (3.86, 1.94, 42.84 ppm):
11 chemical-shift based assignments, quality = 0.762, support = 2.14, residual support = 6.52:
HA VAL 39 - HB2 LEU 71 9.091% * 22.7536% (0.88 2.43 7.47) = 22.754% kept
HB THR 41 - HB2 LEU 71 9.091% * 21.0375% (0.92 2.15 8.25) = 21.037% kept
HB3 SER 67 - HB2 LEU 71 9.091% * 19.3019% (0.66 2.77 12.56) = 19.302% kept
HA LEU 68 - HB2 LEU 71 9.091% * 15.0925% (0.54 2.63 4.21) = 15.092% kept
HA1 GLY 108 - HB2 LEU 71 9.091% * 10.1707% (0.73 1.31 0.23) = 10.171% kept
QB SER 95 - HB2 LEU 71 9.091% * 6.1259% (0.92 0.63 0.02) = 6.126% kept
HB3 SER 45 - HB2 LEU 71 9.091% * 3.6121% (0.54 0.63 0.02) = 3.612% kept
HD2 PRO 17 - HB2 LEU 71 9.091% * 1.7313% (0.50 0.32 0.02) = 1.731% kept
QB SER 103 - HB2 LEU 71 9.091% * 0.0909% (0.43 0.02 0.02) = 0.091%
HA1 GLY 64 - HB2 LEU 71 9.091% * 0.0564% (0.27 0.02 0.02) = 0.056%
HA LYS+ 33 - HB2 LEU 71 9.091% * 0.0274% (0.13 0.02 1.91) = 0.027%
Peak 2445 (3.87, 1.75, 42.84 ppm):
10 chemical-shift based assignments, quality = 0.801, support = 2.75, residual support = 6.29:
T HB THR 41 - HB3 LEU 71 10.000% * 53.7477% (0.83 10.00 3.86 8.25) = 53.748% kept
T HA VAL 38 - HB3 LEU 71 10.000% * 13.0377% (0.39 10.00 1.02 1.60) = 13.038% kept
T HB3 SER 45 - HB3 LEU 71 10.000% * 8.3760% (0.92 10.00 0.28 0.02) = 8.376% kept
HA VAL 39 - HB3 LEU 71 10.000% * 7.8540% (0.88 1.00 2.75 7.47) = 7.854% kept
HA LEU 68 - HB3 LEU 71 10.000% * 6.7176% (0.92 1.00 2.25 4.21) = 6.718% kept
HB3 SER 67 - HB3 LEU 71 10.000% * 6.1798% (0.95 1.00 2.00 12.56) = 6.180% kept
HA1 GLY 108 - HB3 LEU 71 10.000% * 2.4863% (0.95 1.00 0.80 0.23) = 2.486% kept
QB SER 95 - HB3 LEU 71 10.000% * 1.5611% (0.83 1.00 0.58 0.02) = 1.561% kept
HA LYS+ 33 - HB3 LEU 71 10.000% * 0.0302% (0.47 1.00 0.02 1.91) = 0.030%
HD2 PRO 17 - HB3 LEU 71 10.000% * 0.0096% (0.15 1.00 0.02 0.02) = 0.010%
Peak 2446 (3.87, 0.83, 28.28 ppm):
10 chemical-shift based assignments, quality = 0.889, support = 3.12, residual support = 6.77:
T HA LEU 68 - HG LEU 71 10.000% * 30.4099% (0.95 10.00 4.10 4.21) = 30.410% kept
T HA VAL 39 - HG LEU 71 10.000% * 29.0879% (0.91 10.00 2.20 7.47) = 29.088% kept
T HB THR 41 - HG LEU 71 10.000% * 27.3331% (0.86 10.00 2.79 8.25) = 27.333% kept
HB3 SER 67 - HG LEU 71 10.000% * 8.4259% (0.99 1.00 5.36 12.56) = 8.426% kept
HA1 GLY 108 - HG LEU 71 10.000% * 1.7032% (0.99 1.00 1.08 0.23) = 1.703% kept
HA VAL 38 - HG LEU 71 10.000% * 0.9910% (0.41 1.00 1.53 1.60) = 0.991%
QB SER 95 - HG LEU 71 10.000% * 0.8510% (0.86 1.00 0.62 0.02) = 0.851%
HB3 SER 45 - HG LEU 71 10.000% * 0.7534% (0.95 1.00 0.50 0.02) = 0.753%
HA LYS+ 33 - HG LEU 71 10.000% * 0.4398% (0.48 1.00 0.57 1.91) = 0.440%
HD2 PRO 17 - HG LEU 71 10.000% * 0.0049% (0.15 1.00 0.02 0.02) = 0.005%
Peak 2447 (3.87, 1.06, 23.75 ppm):
10 chemical-shift based assignments, quality = 0.914, support = 3.04, residual support = 7.57:
HB3 SER 67 - QD2 LEU 71 10.000% * 37.4502% (0.98 5.00 12.56) = 37.450% kept
HA LEU 68 - QD2 LEU 71 10.000% * 20.7287% (0.95 2.86 4.21) = 20.729% kept
HB THR 41 - QD2 LEU 71 10.000% * 14.1447% (0.85 2.17 8.25) = 14.145% kept
HA VAL 39 - QD2 LEU 71 10.000% * 10.0254% (0.91 1.45 7.47) = 10.025% kept
HA1 GLY 108 - QD2 LEU 71 10.000% * 5.8159% (0.98 0.78 0.23) = 5.816% kept
HB3 SER 45 - QD2 LEU 71 10.000% * 4.5487% (0.95 0.63 0.02) = 4.549% kept
HA LYS+ 33 - QD2 LEU 71 10.000% * 2.4327% (0.48 0.67 1.91) = 2.433% kept
QB SER 95 - QD2 LEU 71 10.000% * 1.9839% (0.85 0.30 0.02) = 1.984% kept
HD2 PRO 17 - QD2 LEU 71 10.000% * 1.5983% (0.15 1.38 0.02) = 1.598% kept
HA VAL 38 - QD2 LEU 71 10.000% * 1.2714% (0.41 0.41 1.60) = 1.271% kept
Peak 2448 (2.93, 1.06, 23.75 ppm):
13 chemical-shift based assignments, quality = 0.792, support = 2.42, residual support = 12.8:
HB2 ASP- 70 - QD2 LEU 71 7.692% * 40.7184% (0.82 3.98 28.09) = 40.718% kept
HB2 ASP- 63 - QD2 LEU 71 7.692% * 19.6913% (0.82 1.92 4.11) = 19.691% kept
HB3 PHE 16 - QD2 LEU 71 7.692% * 16.0713% (0.91 1.42 0.81) = 16.071% kept
HB2 ASP- 30 - QD2 LEU 71 7.692% * 12.6211% (0.82 1.23 1.21) = 12.621% kept
HE3 LYS+ 58 - QD2 LEU 71 7.692% * 3.5901% (0.64 0.45 2.65) = 3.590% kept
HE2 LYS+ 33 - QD2 LEU 71 7.692% * 2.2092% (0.64 0.28 1.91) = 2.209% kept
HE3 LYS+ 33 - QD2 LEU 71 7.692% * 1.5894% (0.25 0.52 1.91) = 1.589% kept
HB2 ASP- 54 - QD2 LEU 71 7.692% * 1.3110% (0.27 0.38 4.80) = 1.311% kept
HG2 MET 26 - QD2 LEU 71 7.692% * 0.9902% (0.22 0.36 0.02) = 0.990%
HB2 PHE 51 - QD2 LEU 71 7.692% * 0.9393% (0.41 0.19 0.17) = 0.939%
HD3 ARG+ 74 - QD2 LEU 71 7.692% * 0.1388% (0.56 0.02 0.02) = 0.139%
HB3 TYR 107 - QD2 LEU 71 7.692% * 0.0920% (0.37 0.02 0.02) = 0.092%
HB2 ASP- 55 - QD2 LEU 71 7.692% * 0.0378% (0.15 0.02 0.89) = 0.038%
Peak 2449 (2.50, 1.06, 23.75 ppm):
6 chemical-shift based assignments, quality = 0.763, support = 1.72, residual support = 3.02:
HB3 ASP- 63 - QD2 LEU 71 16.667% * 60.1797% (0.85 2.28 4.11) = 60.180% kept
HB3 ASP- 30 - QD2 LEU 71 16.667% * 24.2904% (0.79 1.00 1.21) = 24.290% kept
QB ASP- 15 - QD2 LEU 71 16.667% * 9.9363% (0.44 0.73 0.02) = 9.936% kept
HB3 ASP- 54 - QD2 LEU 71 16.667% * 5.0895% (0.25 0.67 4.80) = 5.089% kept
QB MET 96 - QD2 LEU 71 16.667% * 0.4103% (0.17 0.08 0.02) = 0.410%
HB3 ASP- 90 - QD2 LEU 71 16.667% * 0.0939% (0.15 0.02 0.02) = 0.094%
Peak 2450 (1.58, 1.06, 23.75 ppm):
10 chemical-shift based assignments, quality = 0.815, support = 1.86, residual support = 5.49:
HG2 ARG+ 47 - QD2 LEU 71 10.000% * 29.6083% (0.98 2.63 7.38) = 29.608% kept
QD LYS+ 58 - QD2 LEU 71 10.000% * 16.0622% (0.99 1.42 2.65) = 16.062% kept
QD LYS+ 66 - QD2 LEU 71 10.000% * 14.5492% (0.52 2.45 17.02) = 14.549% kept
HB3 LYS+ 58 - QD2 LEU 71 10.000% * 11.6583% (0.44 2.31 2.65) = 11.658% kept
HB2 LEU 57 - QD2 LEU 71 10.000% * 11.2048% (0.93 1.05 0.17) = 11.205% kept
HG3 LYS+ 34 - QD2 LEU 71 10.000% * 9.3039% (0.93 0.87 0.02) = 9.304% kept
QD LYS+ 69 - QD2 LEU 71 10.000% * 2.7974% (0.44 0.55 2.65) = 2.797% kept
HB3 GLN 49 - QD2 LEU 71 10.000% * 2.5611% (0.56 0.40 0.02) = 2.561% kept
QB ARG+ 115 - QD2 LEU 71 10.000% * 2.1922% (0.97 0.20 0.02) = 2.192% kept
HB3 LEU 37 - QD2 LEU 71 10.000% * 0.0627% (0.27 0.02 0.02) = 0.063%
Peak 2451 (1.39, 1.06, 23.75 ppm):
7 chemical-shift based assignments, quality = 0.67, support = 1.82, residual support = 2.25:
HB3 LYS+ 58 - QD2 LEU 71 14.286% * 50.5386% (0.84 2.31 2.65) = 50.539% kept
QG2 THR 10 - QD2 LEU 71 14.286% * 14.7343% (0.20 2.78 5.44) = 14.734% kept
QB ALA 65 - QD2 LEU 71 14.286% * 10.9785% (0.37 1.14 0.35) = 10.978% kept
HG LEU 28 - QD2 LEU 71 14.286% * 10.9009% (0.56 0.75 0.65) = 10.901% kept
HB2 ARG+ 74 - QD2 LEU 71 14.286% * 7.7112% (0.85 0.35 0.02) = 7.711% kept
QG LYS+ 119 - QD2 LEU 71 14.286% * 5.0465% (0.97 0.20 0.02) = 5.047% kept
HB3 LEU 7 - QD2 LEU 71 14.286% * 0.0899% (0.17 0.02 0.02) = 0.090%
Peak 2452 (1.29, 1.06, 23.75 ppm):
10 chemical-shift based assignments, quality = 0.531, support = 1.89, residual support = 2.96:
QG2 THR 10 - QD2 LEU 71 10.000% * 39.5715% (0.41 2.78 5.44) = 39.571% kept
HB3 LYS+ 58 - QD2 LEU 71 10.000% * 26.3869% (0.33 2.31 2.65) = 26.387% kept
HG12 ILE 48 - QD2 LEU 71 10.000% * 22.0387% (0.91 0.70 0.47) = 22.039% kept
HB3 LEU 31 - QD2 LEU 71 10.000% * 9.1943% (0.88 0.30 0.02) = 9.194% kept
QG LYS+ 21 - QD2 LEU 71 10.000% * 0.6696% (0.97 0.02 0.02) = 0.670%
QG LYS+ 92 - QD2 LEU 71 10.000% * 0.6462% (0.93 0.02 0.02) = 0.646%
QG LYS+ 99 - QD2 LEU 71 10.000% * 0.3868% (0.56 0.02 0.02) = 0.387%
HB3 LYS+ 21 - QD2 LEU 71 10.000% * 0.3868% (0.56 0.02 0.02) = 0.387%
HG13 ILE 79 - QD2 LEU 71 10.000% * 0.3868% (0.56 0.02 0.27) = 0.387%
QB ALA 116 - QD2 LEU 71 10.000% * 0.3325% (0.48 0.02 0.02) = 0.333%
Peak 2453 (0.51, 1.06, 23.75 ppm):
1 chemical-shift based assignment, quality = 0.966, support = 0.329, residual support = 0.646:
QD1 LEU 28 - QD2 LEU 71 100.000% *100.0000% (0.97 0.33 0.65) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2454 (1.33, 0.83, 28.28 ppm):
12 chemical-shift based assignments, quality = 0.564, support = 1.71, residual support = 3.64:
HG3 ARG+ 47 - HG LEU 71 8.333% * 20.9282% (0.41 2.46 7.38) = 20.928% kept
HB3 LYS+ 58 - HG LEU 71 8.333% * 20.5518% (0.55 1.80 2.65) = 20.552% kept
QG2 THR 10 - HG LEU 71 8.333% * 19.8603% (0.31 3.04 5.44) = 19.860% kept
HB3 LEU 28 - HG LEU 71 8.333% * 13.7991% (0.75 0.87 0.65) = 13.799% kept
HB3 LEU 35 - HG LEU 71 8.333% * 9.5359% (0.99 0.46 1.86) = 9.536% kept
HG3 LYS+ 58 - HG LEU 71 8.333% * 7.7179% (0.86 0.43 2.65) = 7.718% kept
HG2 LYS+ 20 - HG LEU 71 8.333% * 4.6519% (0.79 0.28 0.02) = 4.652% kept
HB3 LEU 7 - HG LEU 71 8.333% * 1.5990% (0.22 0.35 0.02) = 1.599% kept
HB3 LYS+ 21 - HG LEU 71 8.333% * 0.4581% (0.25 0.09 0.02) = 0.458%
QG LYS+ 120 - HG LEU 71 8.333% * 0.4122% (0.99 0.02 0.02) = 0.412%
HB2 LYS+ 20 - HG LEU 71 8.333% * 0.3157% (0.75 0.02 0.02) = 0.316%
QG LYS+ 109 - HG LEU 71 8.333% * 0.1698% (0.41 0.02 0.02) = 0.170%
Peak 2455 (0.86, 4.13, 45.10 ppm):
13 chemical-shift based assignments, quality = 0.405, support = 2.09, residual support = 11.3:
QG2 THR 10 - HA1 GLY 72 7.692% * 39.6590% (0.45 1.00 2.95 7.37) = 39.659% kept
HG LEU 71 - HA1 GLY 72 7.692% * 17.4807% (0.17 1.00 3.51 46.37) = 17.481% kept
QD1 LEU 7 - HA1 GLY 72 7.692% * 13.7918% (0.38 1.00 1.19 0.76) = 13.792% kept
QD1 LEU 50 - HA1 GLY 72 7.692% * 12.9291% (0.52 1.00 0.83 1.15) = 12.929% kept
QD1 LEU 68 - HA1 GLY 72 7.692% * 7.4608% (0.59 1.00 0.42 0.48) = 7.461% kept
T QD2 LEU 37 - HA1 GLY 72 7.692% * 3.5819% (0.59 10.00 0.02 0.02) = 3.582% kept
QG2 ILE 9 - HA1 GLY 72 7.692% * 2.4449% (0.43 1.00 0.19 0.02) = 2.445% kept
T QG2 VAL 84 - HA1 GLY 72 7.692% * 1.6059% (0.27 10.00 0.02 0.02) = 1.606% kept
QD1 ILE 9 - HA1 GLY 72 7.692% * 0.2992% (0.50 1.00 0.02 0.02) = 0.299%
QG1 VAL 84 - HA1 GLY 72 7.692% * 0.2737% (0.45 1.00 0.02 0.02) = 0.274%
QG2 VAL 39 - HA1 GLY 72 7.692% * 0.2460% (0.41 1.00 0.02 0.91) = 0.246%
QG2 ILE 79 - HA1 GLY 72 7.692% * 0.1473% (0.24 1.00 0.02 0.02) = 0.147%
QG1 VAL 114 - HA1 GLY 72 7.692% * 0.0797% (0.13 1.00 0.02 0.02) = 0.080%
Peak 2456 (0.86, 3.47, 45.10 ppm):
13 chemical-shift based assignments, quality = 0.488, support = 1.75, residual support = 3.71:
QG2 THR 10 - HA2 GLY 72 7.692% * 45.2584% (0.46 2.94 7.37) = 45.258% kept
QD1 LEU 7 - HA2 GLY 72 7.692% * 20.1652% (0.52 1.16 0.76) = 20.165% kept
QD1 LEU 50 - HA2 GLY 72 7.692% * 15.6734% (0.59 0.79 1.15) = 15.673% kept
QD1 LEU 68 - HA2 GLY 72 7.692% * 7.5017% (0.52 0.43 0.48) = 7.502% kept
QD2 LEU 37 - HA2 GLY 72 7.692% * 6.4696% (0.55 0.35 0.02) = 6.470% kept
QG2 ILE 9 - HA2 GLY 72 7.692% * 1.8858% (0.29 0.19 0.02) = 1.886% kept
QD1 ILE 9 - HA2 GLY 72 7.692% * 1.6863% (0.36 0.14 0.02) = 1.686% kept
QG2 VAL 38 - HA2 GLY 72 7.692% * 0.6124% (0.10 0.17 0.02) = 0.612%
QG1 VAL 84 - HA2 GLY 72 7.692% * 0.2116% (0.31 0.02 0.02) = 0.212%
QG2 VAL 39 - HA2 GLY 72 7.692% * 0.1803% (0.27 0.02 0.91) = 0.180%
QG1 VAL 114 - HA2 GLY 72 7.692% * 0.1653% (0.24 0.02 0.02) = 0.165%
QG2 VAL 84 - HA2 GLY 72 7.692% * 0.1003% (0.15 0.02 0.02) = 0.100%
QG2 ILE 79 - HA2 GLY 72 7.692% * 0.0895% (0.13 0.02 0.02) = 0.090%
Peak 2457 (1.26, 3.11, 22.78 ppm):
9 chemical-shift based assignments, quality = 0.732, support = 1.98, residual support = 6.58:
T HG LEU 50 - HA VAL 73 11.111% * 53.1982% (0.90 10.00 1.60 5.68) = 53.198% kept
T QG2 THR 10 - HA VAL 73 11.111% * 37.1309% (0.51 10.00 2.75 9.09) = 37.131% kept
HG LEU 31 - HA VAL 73 11.111% * 3.7408% (0.98 1.00 1.04 0.41) = 3.741% kept
HG13 ILE 79 - HA VAL 73 11.111% * 2.7038% (0.40 1.00 1.83 5.83) = 2.704% kept
HB3 LEU 61 - HA VAL 73 11.111% * 2.1465% (0.71 1.00 0.82 0.51) = 2.146% kept
QB ALA 116 - HA VAL 73 11.111% * 0.7491% (0.48 1.00 0.43 0.02) = 0.749%
HB3 LYS+ 58 - HA VAL 73 11.111% * 0.2899% (0.18 1.00 0.43 0.12) = 0.290%
QG LYS+ 99 - HA VAL 73 11.111% * 0.0296% (0.40 1.00 0.02 0.02) = 0.030%
HB3 LEU 31 - HA VAL 73 11.111% * 0.0111% (0.15 1.00 0.02 0.41) = 0.011%
Peak 2458 (7.66, 4.13, 45.10 ppm):
3 chemical-shift based assignments, quality = 0.589, support = 3.92, residual support = 19.1:
O HN GLY 72 - HA1 GLY 72 33.333% * 98.0658% (0.59 10.0 3.98 19.42) = 98.066% kept
HN LYS+ 33 - HA1 GLY 72 33.333% * 1.9170% (0.38 1.0 0.60 0.58) = 1.917% kept
HN PHE 16 - HA1 GLY 72 33.333% * 0.0172% (0.10 1.0 0.02 2.57) = 0.017%
Peak 2459 (7.65, 3.47, 45.10 ppm):
4 chemical-shift based assignments, quality = 0.511, support = 3.81, residual support = 19.2:
O HN GLY 72 - HA2 GLY 72 25.000% * 98.7234% (0.52 10.0 3.85 19.42) = 98.723% kept
HN LYS+ 33 - HA2 GLY 72 25.000% * 1.2185% (0.22 1.0 0.57 0.58) = 1.218% kept
HN PHE 16 - HA2 GLY 72 25.000% * 0.0427% (0.22 1.0 0.02 2.57) = 0.043%
HD21 ASN 88 - HA2 GLY 72 25.000% * 0.0154% (0.08 1.0 0.02 0.02) = 0.015%
Peak 2460 (4.91, 3.11, 22.78 ppm):
1 chemical-shift based assignment, quality = 0.555, support = 2.82, residual support = 10.5:
HA GLU- 60 - HA VAL 73 100.000% *100.0000% (0.55 2.82 10.52) = 100.000% kept
Peak 2461 (6.93, 3.11, 22.78 ppm):
4 chemical-shift based assignments, quality = 0.809, support = 2.59, residual support = 5.09:
QD TYR 77 - HA VAL 73 25.000% * 71.1530% (0.82 3.37 7.06) = 71.153% kept
QD TYR 22 - HA VAL 73 25.000% * 16.1984% (0.93 0.68 0.25) = 16.198% kept
HD22 ASN 88 - HA VAL 73 25.000% * 9.0438% (0.78 0.45 0.02) = 9.044% kept
HN GLY 59 - HA VAL 73 25.000% * 3.6049% (0.13 1.05 0.78) = 3.605% kept
Peak 2462 (7.68, 3.11, 22.78 ppm):
3 chemical-shift based assignments, quality = 0.585, support = 3.93, residual support = 49.3:
O HN VAL 73 - HA VAL 73 33.333% * 85.5864% (0.59 10.0 4.13 56.02) = 85.586% kept
HN GLY 72 - HA VAL 73 33.333% * 9.6933% (0.37 1.0 3.66 13.42) = 9.693% kept
HN LYS+ 33 - HA VAL 73 33.333% * 4.7203% (0.85 1.0 0.77 0.13) = 4.720% kept
Peak 2463 (3.85, 1.61, 30.87 ppm):
10 chemical-shift based assignments, quality = 0.447, support = 0.534, residual support = 0.324:
HD2 PRO 17 - HB VAL 73 10.000% * 46.6188% (0.67 0.56 0.40) = 46.619% kept
HB THR 41 - HB VAL 73 10.000% * 19.3767% (0.30 0.52 0.02) = 19.377% kept
HA VAL 39 - HB VAL 73 10.000% * 16.6119% (0.25 0.53 0.71) = 16.612% kept
HB3 SER 67 - HB VAL 73 10.000% * 10.8797% (0.12 0.74 0.11) = 10.880% kept
HA1 GLY 108 - HB VAL 73 10.000% * 1.6159% (0.15 0.09 0.02) = 1.616% kept
QB SER 103 - HB VAL 73 10.000% * 1.6111% (0.65 0.02 0.02) = 1.611% kept
HA1 GLY 64 - HB VAL 73 10.000% * 1.3944% (0.57 0.02 0.02) = 1.394% kept
QB SER 113 - HB VAL 73 10.000% * 0.8126% (0.33 0.02 0.02) = 0.813%
QB SER 95 - HB VAL 73 10.000% * 0.7485% (0.30 0.02 0.10) = 0.748%
HA LEU 31 - HB VAL 73 10.000% * 0.3304% (0.13 0.02 0.41) = 0.330%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2464 (6.43, 1.61, 30.87 ppm):
1 chemical-shift based assignment, quality = 0.491, support = 4.04, residual support = 28.2:
T QE TYR 5 - HB VAL 73 100.000% *100.0000% (0.49 10.00 4.04 28.18) = 100.000% kept
Peak 2465 (6.70, 1.61, 30.87 ppm):
2 chemical-shift based assignments, quality = 0.457, support = 3.81, residual support = 27.2:
T QD TYR 5 - HB VAL 73 50.000% * 96.2656% (0.46 10.00 3.90 28.18) = 96.266% kept
QD PHE 51 - HB VAL 73 50.000% * 3.7344% (0.25 1.00 1.42 2.41) = 3.734% kept
Peak 2466 (7.69, 1.61, 30.87 ppm):
4 chemical-shift based assignments, quality = 0.565, support = 3.81, residual support = 53.0:
O HN VAL 73 - HB VAL 73 25.000% * 93.7102% (0.59 10.0 3.88 56.02) = 93.710% kept
HN GLY 72 - HB VAL 73 25.000% * 3.8726% (0.12 1.0 4.09 13.42) = 3.873% kept
HN LYS+ 33 - HB VAL 73 25.000% * 2.3932% (0.41 1.0 0.73 0.13) = 2.393% kept
HN THR 42 - HB VAL 73 25.000% * 0.0241% (0.15 1.0 0.02 0.02) = 0.024%
Peak 2467 (4.90, 0.90, 63.87 ppm):
1 chemical-shift based assignment, quality = 0.698, support = 3.62, residual support = 10.5:
HA GLU- 60 - QG1 VAL 73 100.000% *100.0000% (0.70 3.62 10.52) = 100.000% kept
Peak 2468 (7.68, 0.90, 63.87 ppm):
3 chemical-shift based assignments, quality = 0.464, support = 3.6, residual support = 37.4:
HN VAL 73 - QG1 VAL 73 33.333% * 59.0590% (0.51 4.09 56.02) = 59.059% kept
HN GLY 72 - QG1 VAL 73 33.333% * 32.0495% (0.31 3.59 13.42) = 32.050% kept
HN LYS+ 33 - QG1 VAL 73 33.333% * 8.8915% (0.72 0.43 0.13) = 8.892% kept
Peak 2469 (7.32, 0.90, 63.87 ppm):
4 chemical-shift based assignments, quality = 0.255, support = 0.728, residual support = 0.763:
HN VAL 38 - QG1 VAL 73 25.000% * 51.7926% (0.28 0.57 0.17) = 51.793% kept
HE1 HIS 80 - QG1 VAL 73 25.000% * 39.4382% (0.11 1.09 1.71) = 39.438% kept
HN THR 14 - QG1 VAL 73 25.000% * 5.3200% (0.83 0.02 0.02) = 5.320% kept
HN THR 41 - QG1 VAL 73 25.000% * 3.4492% (0.54 0.02 0.02) = 3.449% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2470 (8.33, 0.90, 63.87 ppm):
11 chemical-shift based assignments, quality = 0.709, support = 0.384, residual support = 0.289:
HN VAL 39 - QG1 VAL 73 9.091% * 36.1609% (0.70 0.49 0.71) = 36.161% kept
HN GLN 56 - QG1 VAL 73 9.091% * 34.0239% (0.82 0.40 0.02) = 34.024% kept
HN ASP- 83 - QG1 VAL 73 9.091% * 22.1348% (0.67 0.32 0.11) = 22.135% kept
HN LEU 28 - QG1 VAL 73 9.091% * 1.5720% (0.75 0.02 0.02) = 1.572% kept
HN GLU- 101 - QG1 VAL 73 9.091% * 1.4036% (0.67 0.02 0.02) = 1.404% kept
HN ASP- 112 - QG1 VAL 73 9.091% * 1.4036% (0.67 0.02 0.02) = 1.404% kept
HN GLU- 3 - QG1 VAL 73 9.091% * 0.9924% (0.47 0.02 0.02) = 0.992%
HN ASP- 105 - QG1 VAL 73 9.091% * 0.7859% (0.37 0.02 0.02) = 0.786%
HN ASN 88 - QG1 VAL 73 9.091% * 0.7859% (0.37 0.02 0.02) = 0.786%
HN MET 102 - QG1 VAL 73 9.091% * 0.3902% (0.19 0.02 0.02) = 0.390%
HN THR 11 - QG1 VAL 73 9.091% * 0.3469% (0.17 0.02 0.02) = 0.347%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2471 (8.61, 0.90, 63.87 ppm):
5 chemical-shift based assignments, quality = 0.775, support = 0.64, residual support = 0.358:
HN LEU 61 - QG1 VAL 73 20.000% * 44.1764% (0.83 0.75 0.51) = 44.176% kept
HN LEU 57 - QG1 VAL 73 20.000% * 36.3607% (0.77 0.66 0.35) = 36.361% kept
HN VAL 82 - QG1 VAL 73 20.000% * 17.8518% (0.67 0.38 0.02) = 17.852% kept
HN MET 1 - QG1 VAL 73 20.000% * 1.1650% (0.82 0.02 0.02) = 1.165% kept
HN GLU- 19 - QG1 VAL 73 20.000% * 0.4461% (0.31 0.02 0.02) = 0.446%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2472 (3.31, 0.71, 24.39 ppm):
4 chemical-shift based assignments, quality = 0.555, support = 2.24, residual support = 7.8:
T QB TYR 77 - QG2 VAL 73 25.000% * 37.9449% (0.67 10.00 0.58 7.06) = 37.945% kept
T HA ARG+ 74 - QG2 VAL 73 25.000% * 29.4235% (0.15 10.00 3.19 8.82) = 29.423% kept
HD2 ARG+ 74 - QG2 VAL 73 25.000% * 27.7242% (0.75 1.00 3.80 8.82) = 27.724% kept
HB2 HIS 80 - QG2 VAL 73 25.000% * 4.9074% (0.97 1.00 0.52 1.71) = 4.907% kept
Peak 2473 (4.90, 0.71, 24.39 ppm):
1 chemical-shift based assignment, quality = 0.819, support = 4.08, residual support = 10.5:
HA GLU- 60 - QG2 VAL 73 100.000% *100.0000% (0.82 4.08 10.52) = 100.000% kept
Peak 2474 (6.42, 0.71, 24.39 ppm):
1 chemical-shift based assignment, quality = 0.439, support = 5.05, residual support = 28.2:
QE TYR 5 - QG2 VAL 73 100.000% *100.0000% (0.44 5.05 28.18) = 100.000% kept
Peak 2475 (6.69, 0.71, 24.39 ppm):
2 chemical-shift based assignments, quality = 0.334, support = 4.58, residual support = 20.5:
T QD TYR 5 - QG2 VAL 73 50.000% * 70.1266% (0.40 10.00 5.31 28.18) = 70.127% kept
T QD PHE 51 - QG2 VAL 73 50.000% * 29.8734% (0.17 10.00 2.86 2.41) = 29.873% kept
Peak 2476 (6.92, 0.71, 24.39 ppm):
4 chemical-shift based assignments, quality = 0.603, support = 1.42, residual support = 3.55:
QD TYR 77 - QG2 VAL 73 25.000% * 47.6032% (0.55 2.07 7.06) = 47.603% kept
QD TYR 22 - QG2 VAL 73 25.000% * 19.7428% (0.71 0.67 0.25) = 19.743% kept
HN GLY 59 - QG2 VAL 73 25.000% * 17.5581% (0.30 1.40 0.78) = 17.558% kept
HD22 ASN 88 - QG2 VAL 73 25.000% * 15.0959% (0.96 0.38 0.02) = 15.096% kept
Peak 2477 (7.67, 0.71, 24.39 ppm):
3 chemical-shift based assignments, quality = 0.576, support = 3.53, residual support = 26.6:
HN GLY 72 - QG2 VAL 73 33.333% * 50.6568% (0.63 3.53 13.42) = 50.657% kept
HN VAL 73 - QG2 VAL 73 33.333% * 35.3619% (0.33 4.67 56.02) = 35.362% kept
HN LYS+ 33 - QG2 VAL 73 33.333% * 13.9814% (0.98 0.63 0.13) = 13.981% kept
Peak 2478 (1.13, 1.61, 30.87 ppm):
8 chemical-shift based assignments, quality = 0.646, support = 1.02, residual support = 5.97:
T HB3 LEU 68 - HB VAL 73 12.500% * 60.4379% (0.68 10.00 0.51 2.10) = 60.438% kept
QG2 THR 10 - HB VAL 73 12.500% * 23.0149% (0.58 1.00 2.25 9.09) = 23.015% kept
HG3 ARG+ 78 - HB VAL 73 12.500% * 15.1513% (0.68 1.00 1.28 17.22) = 15.151% kept
QG2 THR 11 - HB VAL 73 12.500% * 0.6642% (0.13 1.00 0.28 0.02) = 0.664%
QG2 THR 14 - HB VAL 73 12.500% * 0.2320% (0.66 1.00 0.02 0.02) = 0.232%
QG2 THR 2 - HB VAL 73 12.500% * 0.2285% (0.65 1.00 0.02 0.02) = 0.228%
HB3 LYS+ 20 - HB VAL 73 12.500% * 0.2053% (0.59 1.00 0.02 0.02) = 0.205%
HG3 LYS+ 20 - HB VAL 73 12.500% * 0.0658% (0.19 1.00 0.02 0.02) = 0.066%
Peak 2479 (1.25, 0.71, 24.39 ppm):
9 chemical-shift based assignments, quality = 0.604, support = 2.57, residual support = 5.44:
T HG LEU 50 - QG2 VAL 73 11.111% * 69.5821% (0.67 10.00 3.02 5.68) = 69.582% kept
T HG13 ILE 79 - QG2 VAL 73 11.111% * 13.7375% (0.19 10.00 1.37 5.83) = 13.738% kept
QG2 THR 10 - QG2 VAL 73 11.111% * 7.1531% (0.53 1.00 2.64 9.09) = 7.153% kept
HG LEU 31 - QG2 VAL 73 11.111% * 4.1188% (0.85 1.00 0.94 0.41) = 4.119% kept
HB3 LEU 61 - QG2 VAL 73 11.111% * 3.6788% (0.93 1.00 0.77 0.51) = 3.679% kept
HB3 LYS+ 58 - QG2 VAL 73 11.111% * 1.3335% (0.16 1.00 1.58 0.12) = 1.334% kept
QB ALA 116 - QG2 VAL 73 11.111% * 0.3508% (0.24 1.00 0.28 0.02) = 0.351%
QG2 THR 85 - QG2 VAL 73 11.111% * 0.0253% (0.24 1.00 0.02 0.02) = 0.025%
QG LYS+ 99 - QG2 VAL 73 11.111% * 0.0200% (0.19 1.00 0.02 0.02) = 0.020%
Peak 2480 (2.90, 1.40, 33.78 ppm):
8 chemical-shift based assignments, quality = 0.908, support = 6.22, residual support = 175.6:
O HD3 ARG+ 74 - HB2 ARG+ 74 12.500% * 99.2273% (0.92 10.0 6.27 177.02) = 99.227% kept
HB2 ASP- 30 - HB2 ARG+ 74 12.500% * 0.3224% (0.68 1.0 0.09 0.02) = 0.322%
HB2 ASP- 54 - HB2 ARG+ 74 12.500% * 0.1065% (0.98 1.0 0.02 0.02) = 0.107%
HE3 LYS+ 33 - HB2 ARG+ 74 12.500% * 0.1054% (0.97 1.0 0.02 0.02) = 0.105%
HB2 ASP- 70 - HB2 ARG+ 74 12.500% * 0.0738% (0.68 1.0 0.02 0.02) = 0.074%
HB2 ASP- 63 - HB2 ARG+ 74 12.500% * 0.0738% (0.68 1.0 0.02 0.02) = 0.074%
HB3 PHE 16 - HB2 ARG+ 74 12.500% * 0.0609% (0.56 1.0 0.02 0.02) = 0.061%
HB3 TYR 100 - HB2 ARG+ 74 12.500% * 0.0299% (0.28 1.0 0.02 0.02) = 0.030%
Peak 2481 (2.61, 3.34, 51.57 ppm):
11 chemical-shift based assignments, quality = 0.655, support = 2.44, residual support = 45.3:
HB3 ASP- 75 - HA ARG+ 74 9.091% * 62.0634% (0.70 1.00 3.34 66.78) = 62.063% kept
HB3 ASP- 6 - HA ARG+ 74 9.091% * 20.0929% (0.75 1.00 1.00 0.13) = 20.093% kept
HB3 TYR 5 - HA ARG+ 74 9.091% * 13.3589% (0.40 1.00 1.26 28.30) = 13.359% kept
T HB3 HIS 80 - HA ARG+ 74 9.091% * 3.0809% (0.58 10.00 0.02 0.13) = 3.081% kept
QE LYS+ 99 - HA ARG+ 74 9.091% * 0.3996% (0.75 1.00 0.02 0.02) = 0.400%
QB ASN 29 - HA ARG+ 74 9.091% * 0.3952% (0.74 1.00 0.02 0.02) = 0.395%
HB3 ASP- 93 - HA ARG+ 74 9.091% * 0.2769% (0.52 1.00 0.02 0.02) = 0.277%
HB3 ASP- 70 - HA ARG+ 74 9.091% * 0.1005% (0.19 1.00 0.02 0.02) = 0.101%
QB MET 102 - HA ARG+ 74 9.091% * 0.0898% (0.17 1.00 0.02 0.02) = 0.090%
HE3 LYS+ 32 - HA ARG+ 74 9.091% * 0.0798% (0.15 1.00 0.02 0.02) = 0.080%
QG MET 18 - HA ARG+ 74 9.091% * 0.0622% (0.12 1.00 0.02 0.02) = 0.062%
Peak 2482 (0.70, 3.34, 51.57 ppm):
6 chemical-shift based assignments, quality = 0.721, support = 3.03, residual support = 8.19:
T QG2 VAL 73 - HA ARG+ 74 16.667% * 92.8193% (0.74 10.00 3.19 8.82) = 92.819% kept
QG2 VAL 4 - HA ARG+ 74 16.667% * 3.9755% (0.73 1.00 0.87 0.12) = 3.976% kept
QG2 THR 10 - HA ARG+ 74 16.667% * 2.1660% (0.25 1.00 1.39 0.14) = 2.166% kept
QD1 ILE 79 - HA ARG+ 74 16.667% * 0.8656% (0.73 1.00 0.19 0.02) = 0.866%
QD1 LEU 57 - HA ARG+ 74 16.667% * 0.0914% (0.73 1.00 0.02 4.71) = 0.091%
QG1 VAL 82 - HA ARG+ 74 16.667% * 0.0821% (0.65 1.00 0.02 0.02) = 0.082%
Peak 2483 (1.16, 1.40, 33.78 ppm):
9 chemical-shift based assignments, quality = 0.956, support = 5.84, residual support = 162.2:
O HG2 ARG+ 74 - HB2 ARG+ 74 11.111% * 91.5532% (0.97 10.0 6.27 177.02) = 91.553% kept
QG2 THR 10 - HB2 ARG+ 74 11.111% * 5.3938% (0.79 1.0 1.45 0.14) = 5.394% kept
HB3 LEU 57 - HB2 ARG+ 74 11.111% * 2.8609% (0.83 1.0 0.73 4.71) = 2.861% kept
QG2 THR 111 - HB2 ARG+ 74 11.111% * 0.0901% (0.96 1.0 0.02 0.02) = 0.090%
QG LYS+ 118 - HB2 ARG+ 74 11.111% * 0.0288% (0.31 1.0 0.02 0.02) = 0.029%
QG2 THR 42 - HB2 ARG+ 74 11.111% * 0.0260% (0.28 1.0 0.02 0.02) = 0.026%
HG3 ARG+ 78 - HB2 ARG+ 74 11.111% * 0.0164% (0.17 1.0 0.02 0.35) = 0.016%
HB3 LEU 68 - HB2 ARG+ 74 11.111% * 0.0164% (0.17 1.0 0.02 0.02) = 0.016%
HG13 ILE 48 - HB2 ARG+ 74 11.111% * 0.0144% (0.15 1.0 0.02 0.02) = 0.014%
Peak 2484 (0.94, 1.40, 33.78 ppm):
7 chemical-shift based assignments, quality = 0.831, support = 5.67, residual support = 151.0:
O HG3 ARG+ 74 - HB2 ARG+ 74 14.286% * 84.9798% (0.86 10.0 6.27 177.02) = 84.980% kept
QG2 THR 10 - HB2 ARG+ 74 14.286% * 6.6417% (0.93 1.0 1.45 0.14) = 6.642% kept
QG1 VAL 73 - HB2 ARG+ 74 14.286% * 4.8342% (0.22 1.0 4.43 8.82) = 4.834% kept
HG LEU 57 - HB2 ARG+ 74 14.286% * 3.4334% (0.83 1.0 0.84 4.71) = 3.433% kept
QD1 LEU 37 - HB2 ARG+ 74 14.286% * 0.0673% (0.68 1.0 0.02 0.02) = 0.067%
QG1 VAL 97 - HB2 ARG+ 74 14.286% * 0.0218% (0.22 1.0 0.02 0.02) = 0.022%
QG1 VAL 39 - HB2 ARG+ 74 14.286% * 0.0218% (0.22 1.0 0.02 0.02) = 0.022%
Peak 2485 (0.36, 1.40, 33.78 ppm):
2 chemical-shift based assignments, quality = 0.915, support = 6.27, residual support = 177.0:
O T HB3 ARG+ 74 - HB2 ARG+ 74 50.000% * 99.9833% (0.92 10.0 10.00 6.27 177.02) = 99.983% kept
QD2 LEU 31 - HB2 ARG+ 74 50.000% * 0.0167% (0.15 1.0 1.00 0.02 0.02) = 0.017%
Peak 2486 (0.93, 0.37, 33.78 ppm):
7 chemical-shift based assignments, quality = 0.595, support = 4.46, residual support = 117.2:
O T HG3 ARG+ 74 - HB3 ARG+ 74 14.286% * 65.2108% (0.60 10.0 10.00 6.00 177.02) = 65.211% kept
T HG LEU 57 - HB3 ARG+ 74 14.286% * 19.7681% (0.56 1.0 10.00 0.65 4.71) = 19.768% kept
QG1 VAL 73 - HB3 ARG+ 74 14.286% * 9.2850% (0.44 1.0 1.00 3.85 8.82) = 9.285% kept
QG2 THR 10 - HB3 ARG+ 74 14.286% * 5.5405% (0.91 1.0 1.00 1.12 0.14) = 5.540% kept
QD1 LEU 37 - HB3 ARG+ 74 14.286% * 0.0992% (0.92 1.0 1.00 0.02 0.02) = 0.099%
QG1 VAL 97 - HB3 ARG+ 74 14.286% * 0.0482% (0.44 1.0 1.00 0.02 0.02) = 0.048%
QG1 VAL 39 - HB3 ARG+ 74 14.286% * 0.0482% (0.44 1.0 1.00 0.02 0.02) = 0.048%
Peak 2487 (1.15, 0.37, 33.78 ppm):
9 chemical-shift based assignments, quality = 0.773, support = 5.49, residual support = 158.1:
O T HG2 ARG+ 74 - HB3 ARG+ 74 11.111% * 89.2839% (0.79 10.0 10.00 6.00 177.02) = 89.284% kept
QG2 THR 10 - HB3 ARG+ 74 11.111% * 5.0692% (0.81 1.0 1.00 1.12 0.14) = 5.069% kept
HG3 ARG+ 78 - HB3 ARG+ 74 11.111% * 3.7519% (0.37 1.0 1.00 1.79 0.35) = 3.752% kept
HB3 LEU 57 - HB3 ARG+ 74 11.111% * 1.6919% (0.56 1.0 1.00 0.54 4.71) = 1.692% kept
QG2 THR 111 - HB3 ARG+ 74 11.111% * 0.0852% (0.76 1.0 1.00 0.02 0.02) = 0.085%
HB3 LEU 68 - HB3 ARG+ 74 11.111% * 0.0418% (0.37 1.0 1.00 0.02 0.02) = 0.042%
QG2 THR 14 - HB3 ARG+ 74 11.111% * 0.0310% (0.28 1.0 1.00 0.02 0.02) = 0.031%
QG2 THR 2 - HB3 ARG+ 74 11.111% * 0.0278% (0.25 1.0 1.00 0.02 0.02) = 0.028%
HB3 LYS+ 20 - HB3 ARG+ 74 11.111% * 0.0172% (0.15 1.0 1.00 0.02 0.02) = 0.017%
Peak 2488 (1.40, 0.37, 33.78 ppm):
9 chemical-shift based assignments, quality = 0.945, support = 6.2, residual support = 174.5:
O T HB2 ARG+ 74 - HB3 ARG+ 74 11.111% * 98.5772% (0.96 10.0 10.00 6.27 177.02) = 98.577% kept
QG2 THR 10 - HB3 ARG+ 74 11.111% * 1.0654% (0.18 1.0 1.00 1.12 0.14) = 1.065% kept
HB3 LYS+ 58 - HB3 ARG+ 74 11.111% * 0.0922% (0.90 1.0 1.00 0.02 1.22) = 0.092%
QB ALA 65 - HB3 ARG+ 74 11.111% * 0.0853% (0.83 1.0 1.00 0.02 0.02) = 0.085%
QG LYS+ 119 - HB3 ARG+ 74 11.111% * 0.0620% (0.60 1.0 1.00 0.02 0.02) = 0.062%
HG3 LYS+ 66 - HB3 ARG+ 74 11.111% * 0.0458% (0.44 1.0 1.00 0.02 0.02) = 0.046%
HG2 LYS+ 58 - HB3 ARG+ 74 11.111% * 0.0315% (0.31 1.0 1.00 0.02 1.22) = 0.032%
QB ALA 13 - HB3 ARG+ 74 11.111% * 0.0227% (0.22 1.0 1.00 0.02 0.02) = 0.023%
HG LEU 28 - HB3 ARG+ 74 11.111% * 0.0179% (0.17 1.0 1.00 0.02 0.02) = 0.018%
Peak 2489 (0.71, 0.95, 26.66 ppm):
14 chemical-shift based assignments, quality = 0.906, support = 4.52, residual support = 135.1:
O T QD1 LEU 57 - HG LEU 57 7.143% * 53.3279% (0.95 10.0 10.00 6.76 248.52) = 53.328% kept
T QD1 LEU 57 - HG3 ARG+ 74 7.143% * 29.2424% (0.95 1.0 10.00 1.09 4.71) = 29.242% kept
QG2 VAL 73 - HG3 ARG+ 74 7.143% * 12.0202% (0.94 1.0 1.00 4.57 8.82) = 12.020% kept
QG2 THR 10 - HG LEU 57 7.143% * 1.7286% (0.34 1.0 1.00 1.83 7.03) = 1.729% kept
QG2 THR 10 - HG3 ARG+ 74 7.143% * 1.0064% (0.34 1.0 1.00 1.07 0.14) = 1.006% kept
QG2 VAL 4 - HG3 ARG+ 74 7.143% * 0.7537% (0.95 1.0 1.00 0.28 0.12) = 0.754%
QD1 ILE 79 - HG LEU 57 7.143% * 0.7245% (0.95 1.0 1.00 0.27 0.02) = 0.725%
QG2 VAL 73 - HG LEU 57 7.143% * 0.7157% (0.93 1.0 1.00 0.27 0.35) = 0.716%
QG2 VAL 4 - HG LEU 57 7.143% * 0.3420% (0.95 1.0 1.00 0.13 0.02) = 0.342%
QD1 ILE 79 - HG3 ARG+ 74 7.143% * 0.0534% (0.95 1.0 1.00 0.02 0.02) = 0.053%
QG1 VAL 82 - HG3 ARG+ 74 7.143% * 0.0331% (0.59 1.0 1.00 0.02 0.02) = 0.033%
QG1 VAL 82 - HG LEU 57 7.143% * 0.0330% (0.59 1.0 1.00 0.02 0.83) = 0.033%
QD2 LEU 35 - HG3 ARG+ 74 7.143% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.010%
QD2 LEU 35 - HG LEU 57 7.143% * 0.0095% (0.17 1.0 1.00 0.02 0.14) = 0.010%
Peak 2490 (0.37, 0.95, 26.66 ppm):
2 chemical-shift based assignments, quality = 0.968, support = 4.69, residual support = 134.8:
O T HB3 ARG+ 74 - HG3 ARG+ 74 50.000% * 75.5264% (0.97 10.0 10.00 6.00 177.02) = 75.526% kept
T HB3 ARG+ 74 - HG LEU 57 50.000% * 24.4736% (0.97 1.0 10.00 0.65 4.71) = 24.474% kept
Peak 2491 (0.13, 0.95, 26.66 ppm):
2 chemical-shift based assignments, quality = 0.967, support = 4.8, residual support = 153.2:
O T QD2 LEU 57 - HG LEU 57 50.000% * 60.8962% (0.97 10.0 10.00 7.06 248.52) = 60.896% kept
T QD2 LEU 57 - HG3 ARG+ 74 50.000% * 39.1038% (0.97 1.0 10.00 1.28 4.71) = 39.104% kept
Peak 2492 (1.40, 3.32, 42.84 ppm):
9 chemical-shift based assignments, quality = 0.409, support = 5.46, residual support = 174.8:
O T HB2 ARG+ 74 - HD2 ARG+ 74 11.111% * 98.7345% (0.41 10.0 10.00 5.53 177.02) = 98.734% kept
QG2 THR 10 - HD2 ARG+ 74 11.111% * 0.9075% (0.08 1.0 1.00 0.95 0.14) = 0.908%
HB3 LYS+ 58 - HD2 ARG+ 74 11.111% * 0.0924% (0.39 1.0 1.00 0.02 1.22) = 0.092%
QB ALA 65 - HD2 ARG+ 74 11.111% * 0.0855% (0.36 1.0 1.00 0.02 0.02) = 0.085%
QG LYS+ 119 - HD2 ARG+ 74 11.111% * 0.0621% (0.26 1.0 1.00 0.02 0.02) = 0.062%
HG3 LYS+ 66 - HD2 ARG+ 74 11.111% * 0.0459% (0.19 1.0 1.00 0.02 0.02) = 0.046%
HG2 LYS+ 58 - HD2 ARG+ 74 11.111% * 0.0316% (0.13 1.0 1.00 0.02 1.22) = 0.032%
QB ALA 13 - HD2 ARG+ 74 11.111% * 0.0228% (0.10 1.0 1.00 0.02 0.02) = 0.023%
HG LEU 28 - HD2 ARG+ 74 11.111% * 0.0179% (0.08 1.0 1.00 0.02 0.02) = 0.018%
Peak 2493 (1.16, 0.95, 26.66 ppm):
18 chemical-shift based assignments, quality = 0.866, support = 4.44, residual support = 128.4:
O T HG2 ARG+ 74 - HG3 ARG+ 74 5.556% * 32.5752% (0.95 10.0 10.00 6.00 177.02) = 32.575% kept
O T HB3 LEU 57 - HG LEU 57 5.556% * 27.6971% (0.81 10.0 10.00 6.82 248.52) = 27.697% kept
T HB3 LEU 57 - HG3 ARG+ 74 5.556% * 25.8399% (0.81 1.0 10.00 1.86 4.71) = 25.840% kept
T HG2 ARG+ 74 - HG LEU 57 5.556% * 9.8360% (0.95 1.0 10.00 0.61 4.71) = 9.836% kept
QG2 THR 10 - HG LEU 57 5.556% * 2.4163% (0.77 1.0 1.00 1.83 7.03) = 2.416% kept
QG2 THR 10 - HG3 ARG+ 74 5.556% * 1.4068% (0.77 1.0 1.00 1.07 0.14) = 1.407% kept
T HG13 ILE 48 - HG3 ARG+ 74 5.556% * 0.0513% (0.15 1.0 10.00 0.02 0.02) = 0.051%
T HG13 ILE 48 - HG LEU 57 5.556% * 0.0512% (0.15 1.0 10.00 0.02 1.70) = 0.051%
QG2 THR 111 - HG3 ARG+ 74 5.556% * 0.0321% (0.94 1.0 1.00 0.02 0.02) = 0.032%
QG2 THR 111 - HG LEU 57 5.556% * 0.0320% (0.93 1.0 1.00 0.02 0.02) = 0.032%
QG LYS+ 118 - HG3 ARG+ 74 5.556% * 0.0103% (0.30 1.0 1.00 0.02 0.02) = 0.010%
QG LYS+ 118 - HG LEU 57 5.556% * 0.0102% (0.30 1.0 1.00 0.02 0.02) = 0.010%
QG2 THR 42 - HG3 ARG+ 74 5.556% * 0.0092% (0.27 1.0 1.00 0.02 0.02) = 0.009%
QG2 THR 42 - HG LEU 57 5.556% * 0.0092% (0.27 1.0 1.00 0.02 0.02) = 0.009%
HB3 LEU 68 - HG3 ARG+ 74 5.556% * 0.0058% (0.17 1.0 1.00 0.02 0.02) = 0.006%
HG3 ARG+ 78 - HG3 ARG+ 74 5.556% * 0.0058% (0.17 1.0 1.00 0.02 0.35) = 0.006%
HB3 LEU 68 - HG LEU 57 5.556% * 0.0058% (0.17 1.0 1.00 0.02 0.02) = 0.006%
HG3 ARG+ 78 - HG LEU 57 5.556% * 0.0058% (0.17 1.0 1.00 0.02 0.02) = 0.006%
Peak 2494 (0.93, 1.16, 26.66 ppm):
14 chemical-shift based assignments, quality = 0.567, support = 4.46, residual support = 115.7:
O T HG3 ARG+ 74 - HG2 ARG+ 74 7.143% * 64.2388% (0.59 10.0 10.00 6.00 177.02) = 64.239% kept
T HG LEU 57 - HG2 ARG+ 74 7.143% * 18.1458% (0.55 1.0 10.00 0.61 4.71) = 18.146% kept
QG1 VAL 73 - HG2 ARG+ 74 7.143% * 8.4350% (0.44 1.0 1.00 3.55 8.82) = 8.435% kept
QG2 THR 10 - HG2 ARG+ 74 7.143% * 5.3096% (0.89 1.0 1.00 1.09 0.14) = 5.310% kept
QG2 THR 10 - HG13 ILE 48 7.143% * 3.4222% (0.15 1.0 1.00 4.07 11.32) = 3.422% kept
T HG3 ARG+ 74 - HG13 ILE 48 7.143% * 0.1108% (0.10 1.0 10.00 0.02 0.02) = 0.111%
T HG LEU 57 - HG13 ILE 48 7.143% * 0.1034% (0.09 1.0 10.00 0.02 1.70) = 0.103%
QD1 LEU 37 - HG2 ARG+ 74 7.143% * 0.0978% (0.90 1.0 1.00 0.02 0.02) = 0.098%
QG1 VAL 39 - HG2 ARG+ 74 7.143% * 0.0475% (0.44 1.0 1.00 0.02 0.02) = 0.047%
QG1 VAL 97 - HG2 ARG+ 74 7.143% * 0.0475% (0.44 1.0 1.00 0.02 0.02) = 0.047%
QD1 LEU 37 - HG13 ILE 48 7.143% * 0.0169% (0.15 1.0 1.00 0.02 0.02) = 0.017%
QG1 VAL 73 - HG13 ILE 48 7.143% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008%
QG1 VAL 97 - HG13 ILE 48 7.143% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008%
QG1 VAL 39 - HG13 ILE 48 7.143% * 0.0082% (0.08 1.0 1.00 0.02 0.13) = 0.008%
Peak 2495 (0.36, 1.16, 26.66 ppm):
4 chemical-shift based assignments, quality = 0.666, support = 6.0, residual support = 176.9:
O T HB3 ARG+ 74 - HG2 ARG+ 74 25.000% * 99.9246% (0.67 10.0 10.00 6.00 177.02) = 99.925% kept
QD2 LEU 31 - HG2 ARG+ 74 25.000% * 0.0496% (0.33 1.0 1.00 0.02 0.02) = 0.050%
HB3 ARG+ 74 - HG13 ILE 48 25.000% * 0.0172% (0.12 1.0 1.00 0.02 0.02) = 0.017%
QD2 LEU 31 - HG13 ILE 48 25.000% * 0.0086% (0.06 1.0 1.00 0.02 0.87) = 0.009%
Peak 2496 (4.91, 3.34, 51.57 ppm):
1 chemical-shift based assignment, quality = 0.427, support = 4.19, residual support = 16.0:
HA GLU- 60 - HA ARG+ 74 100.000% *100.0000% (0.43 4.19 16.02) = 100.000% kept
Peak 2497 (6.44, 3.34, 51.57 ppm):
1 chemical-shift based assignment, quality = 0.728, support = 5.48, residual support = 28.3:
T QE TYR 5 - HA ARG+ 74 100.000% *100.0000% (0.73 10.00 5.48 28.30) = 100.000% kept
Peak 2498 (6.69, 3.34, 51.57 ppm):
2 chemical-shift based assignments, quality = 0.257, support = 5.22, residual support = 21.3:
T QD TYR 5 - HA ARG+ 74 50.000% * 70.1266% (0.31 10.00 5.98 28.30) = 70.127% kept
T QD PHE 51 - HA ARG+ 74 50.000% * 29.8734% (0.13 10.00 3.41 4.88) = 29.873% kept
Peak 2499 (7.58, 3.34, 51.57 ppm):
4 chemical-shift based assignments, quality = 0.479, support = 6.56, residual support = 57.8:
O HN ASP- 75 - HA ARG+ 74 25.000% * 75.3977% (0.49 10.0 7.38 66.78) = 75.398% kept
HN TYR 77 - HA ARG+ 74 25.000% * 14.1687% (0.34 1.0 5.42 48.60) = 14.169% kept
HE21 GLN 56 - HA ARG+ 74 25.000% * 10.4132% (0.60 1.0 2.23 5.12) = 10.413% kept
HN LYS+ 21 - HA ARG+ 74 25.000% * 0.0204% (0.13 1.0 0.02 0.02) = 0.020%
Peak 2500 (4.91, 1.40, 33.78 ppm):
1 chemical-shift based assignment, quality = 0.561, support = 3.68, residual support = 16.0:
HA GLU- 60 - HB2 ARG+ 74 100.000% *100.0000% (0.56 3.68 16.02) = 100.000% kept
Peak 2501 (7.60, 1.40, 33.78 ppm):
4 chemical-shift based assignments, quality = 0.955, support = 6.04, residual support = 49.2:
HN ASP- 75 - HB2 ARG+ 74 25.000% * 50.7037% (0.98 7.80 66.78) = 50.704% kept
HN TYR 77 - HB2 ARG+ 74 25.000% * 29.4492% (0.89 5.01 48.60) = 29.449% kept
HE21 GLN 56 - HB2 ARG+ 74 25.000% * 19.8106% (0.98 3.05 5.12) = 19.811% kept
HD21 ASN 88 - HB2 ARG+ 74 25.000% * 0.0365% (0.28 0.02 0.02) = 0.036%
Peak 2502 (6.82, 1.40, 33.78 ppm):
1 chemical-shift based assignment, quality = 0.561, support = 4.6, residual support = 48.6:
T QE TYR 77 - HB2 ARG+ 74 100.000% *100.0000% (0.56 10.00 4.60 48.60) = 100.000% kept
Peak 2503 (4.91, 0.37, 33.78 ppm):
1 chemical-shift based assignment, quality = 0.561, support = 3.71, residual support = 16.0:
HA GLU- 60 - HB3 ARG+ 74 100.000% *100.0000% (0.56 3.71 16.02) = 100.000% kept
Peak 2504 (6.83, 0.37, 33.78 ppm):
1 chemical-shift based assignment, quality = 0.794, support = 5.77, residual support = 48.6:
T QE TYR 77 - HB3 ARG+ 74 100.000% *100.0000% (0.79 10.00 5.77 48.60) = 100.000% kept
Peak 2505 (6.92, 0.37, 33.78 ppm):
4 chemical-shift based assignments, quality = 0.736, support = 2.1, residual support = 29.1:
QD TYR 77 - HB3 ARG+ 74 25.000% * 58.2070% (0.72 2.82 48.60) = 58.207% kept
QD TYR 22 - HB3 ARG+ 74 25.000% * 30.0492% (0.86 1.22 1.91) = 30.049% kept
HN GLY 59 - HB3 ARG+ 74 25.000% * 6.6103% (0.20 1.17 3.46) = 6.610% kept
HD22 ASN 88 - HB3 ARG+ 74 25.000% * 5.1336% (0.89 0.20 0.02) = 5.134% kept
Peak 2506 (7.59, 0.37, 33.78 ppm):
3 chemical-shift based assignments, quality = 0.822, support = 5.73, residual support = 49.0:
HN ASP- 75 - HB3 ARG+ 74 33.333% * 48.7044% (0.86 6.99 66.78) = 48.704% kept
HN TYR 77 - HB3 ARG+ 74 33.333% * 31.8881% (0.68 5.78 48.60) = 31.888% kept
HE21 GLN 56 - HB3 ARG+ 74 33.333% * 19.4076% (0.96 2.50 5.12) = 19.408% kept
Peak 2507 (6.83, 1.16, 26.66 ppm):
2 chemical-shift based assignments, quality = 0.754, support = 3.88, residual support = 46.9:
QE TYR 77 - HG2 ARG+ 74 50.000% * 96.4139% (0.78 3.99 48.60) = 96.414% kept
QE TYR 77 - HG13 ILE 48 50.000% * 3.5861% (0.13 0.86 2.12) = 3.586% kept
Peak 2509 (7.60, 1.16, 26.66 ppm):
10 chemical-shift based assignments, quality = 0.93, support = 5.3, residual support = 51.3:
HN ASP- 75 - HG2 ARG+ 74 10.000% * 52.3264% (0.94 6.94 66.78) = 52.326% kept
HN TYR 77 - HG2 ARG+ 74 10.000% * 32.1075% (0.97 4.12 48.60) = 32.108% kept
HE21 GLN 56 - HG2 ARG+ 74 10.000% * 15.3644% (0.84 2.27 5.12) = 15.364% kept
HD21 ASN 88 - HG2 ARG+ 74 10.000% * 0.0761% (0.47 0.02 0.02) = 0.076%
HN PHE 16 - HG2 ARG+ 74 10.000% * 0.0309% (0.19 0.02 0.02) = 0.031%
HN TYR 77 - HG13 ILE 48 10.000% * 0.0269% (0.17 0.02 2.12) = 0.027%
HN ASP- 75 - HG13 ILE 48 10.000% * 0.0260% (0.16 0.02 0.18) = 0.026%
HE21 GLN 56 - HG13 ILE 48 10.000% * 0.0234% (0.15 0.02 0.02) = 0.023%
HD21 ASN 88 - HG13 ILE 48 10.000% * 0.0131% (0.08 0.02 0.02) = 0.013%
HN PHE 16 - HG13 ILE 48 10.000% * 0.0053% (0.03 0.02 0.02) = 0.005%
Peak 2510 (4.38, 0.95, 26.66 ppm):
16 chemical-shift based assignments, quality = 0.862, support = 6.95, residual support = 118.2:
HA LYS+ 58 - HG LEU 57 6.250% * 76.0194% (0.96 8.28 148.96) = 76.019% kept
HA LYS+ 58 - HG3 ARG+ 74 6.250% * 12.3580% (0.96 1.34 1.22) = 12.358% kept
HA GLN 56 - HG LEU 57 6.250% * 8.2804% (0.15 5.79 57.40) = 8.280% kept
HA GLN 56 - HG3 ARG+ 74 6.250% * 1.1343% (0.15 0.79 5.12) = 1.134% kept
HA ASP- 70 - HG LEU 57 6.250% * 0.8923% (0.59 0.16 0.02) = 0.892%
HA ARG+ 110 - HG3 ARG+ 74 6.250% * 0.1714% (0.90 0.02 0.02) = 0.171%
HA ARG+ 110 - HG LEU 57 6.250% * 0.1710% (0.89 0.02 0.02) = 0.171%
HA VAL 4 - HG3 ARG+ 74 6.250% * 0.1665% (0.87 0.02 0.12) = 0.167%
HA VAL 4 - HG LEU 57 6.250% * 0.1662% (0.87 0.02 0.02) = 0.166%
HA ASP- 30 - HG3 ARG+ 74 6.250% * 0.1276% (0.67 0.02 0.02) = 0.128%
HA ASP- 30 - HG LEU 57 6.250% * 0.1273% (0.67 0.02 0.02) = 0.127%
HA ASP- 70 - HG3 ARG+ 74 6.250% * 0.1126% (0.59 0.02 0.02) = 0.113%
HB2 SER 67 - HG3 ARG+ 74 6.250% * 0.0904% (0.47 0.02 0.02) = 0.090%
HB2 SER 67 - HG LEU 57 6.250% * 0.0902% (0.47 0.02 0.02) = 0.090%
HA ALA 65 - HG3 ARG+ 74 6.250% * 0.0463% (0.24 0.02 0.02) = 0.046%
HA ALA 65 - HG LEU 57 6.250% * 0.0462% (0.24 0.02 0.02) = 0.046%
Peak 2511 (4.92, 0.95, 26.66 ppm):
2 chemical-shift based assignments, quality = 0.331, support = 4.24, residual support = 14.9:
HA GLU- 60 - HG3 ARG+ 74 50.000% * 84.8212% (0.33 4.84 16.02) = 84.821% kept
HA GLU- 60 - HG LEU 57 50.000% * 15.1788% (0.33 0.87 8.74) = 15.179% kept
Peak 2512 (6.89, 0.95, 26.66 ppm):
4 chemical-shift based assignments, quality = 0.702, support = 6.85, residual support = 85.0:
HN GLY 59 - HG LEU 57 25.000% * 65.8018% (0.78 8.73 115.20) = 65.802% kept
HN GLY 59 - HG3 ARG+ 74 25.000% * 17.5525% (0.78 2.32 3.46) = 17.553% kept
HE22 GLN 56 - HG LEU 57 25.000% * 14.7855% (0.33 4.61 57.40) = 14.785% kept
HE22 GLN 56 - HG3 ARG+ 74 25.000% * 1.8602% (0.33 0.58 5.12) = 1.860% kept
Peak 2513 (7.60, 0.95, 26.66 ppm):
10 chemical-shift based assignments, quality = 0.902, support = 4.78, residual support = 50.1:
HN ASP- 75 - HG3 ARG+ 74 10.000% * 40.5164% (0.94 6.91 66.78) = 40.516% kept
HE21 GLN 56 - HG LEU 57 10.000% * 22.6656% (0.84 4.31 57.40) = 22.666% kept
HN TYR 77 - HG3 ARG+ 74 10.000% * 19.1464% (0.97 3.16 48.60) = 19.146% kept
HE21 GLN 56 - HG3 ARG+ 74 10.000% * 14.1750% (0.84 2.69 5.12) = 14.175% kept
HN ASP- 75 - HG LEU 57 10.000% * 2.9752% (0.93 0.51 0.02) = 2.975% kept
HD21 ASN 88 - HG LEU 57 10.000% * 0.2932% (0.47 0.10 0.68) = 0.293%
HN TYR 77 - HG LEU 57 10.000% * 0.1209% (0.97 0.02 0.27) = 0.121%
HD21 ASN 88 - HG3 ARG+ 74 10.000% * 0.0591% (0.47 0.02 0.02) = 0.059%
HN PHE 16 - HG3 ARG+ 74 10.000% * 0.0240% (0.19 0.02 0.02) = 0.024%
HN PHE 16 - HG LEU 57 10.000% * 0.0240% (0.19 0.02 0.02) = 0.024%
Peak 2514 (4.78, 3.32, 42.84 ppm):
1 chemical-shift based assignment, quality = 0.107, support = 0.02, residual support = 0.02:
HA GLN 49 - HD2 ARG+ 74 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2515 (6.45, 3.32, 42.84 ppm):
1 chemical-shift based assignment, quality = 0.373, support = 3.62, residual support = 28.3:
QE TYR 5 - HD2 ARG+ 74 100.000% *100.0000% (0.37 3.62 28.30) = 100.000% kept
Peak 2516 (7.60, 3.32, 42.84 ppm):
4 chemical-shift based assignments, quality = 0.412, support = 5.84, residual support = 50.3:
HN ASP- 75 - HD2 ARG+ 74 25.000% * 49.1461% (0.43 7.20 66.78) = 49.146% kept
HN TYR 77 - HD2 ARG+ 74 25.000% * 34.2922% (0.39 5.55 48.60) = 34.292% kept
HE21 GLN 56 - HD2 ARG+ 74 25.000% * 16.5233% (0.43 2.42 5.12) = 16.523% kept
HD21 ASN 88 - HD2 ARG+ 74 25.000% * 0.0383% (0.12 0.02 0.02) = 0.038%
Peak 2517 (7.60, 2.91, 42.84 ppm):
4 chemical-shift based assignments, quality = 0.416, support = 5.25, residual support = 52.0:
HN ASP- 75 - HD3 ARG+ 74 25.000% * 59.1310% (0.43 7.03 66.78) = 59.131% kept
HN TYR 77 - HD3 ARG+ 74 25.000% * 23.8873% (0.39 3.14 48.60) = 23.887% kept
HE21 GLN 56 - HD3 ARG+ 74 25.000% * 16.9345% (0.43 2.01 5.12) = 16.934% kept
HD21 ASN 88 - HD3 ARG+ 74 25.000% * 0.0472% (0.12 0.02 0.02) = 0.047%
Peak 2518 (8.60, 0.95, 26.66 ppm):
10 chemical-shift based assignments, quality = 0.841, support = 5.92, residual support = 166.9:
HN LEU 57 - HG LEU 57 10.000% * 66.9166% (0.92 8.28 248.52) = 66.917% kept
HN LEU 57 - HG3 ARG+ 74 10.000% * 10.0450% (0.92 1.24 4.71) = 10.045% kept
HN LEU 61 - HG3 ARG+ 74 10.000% * 6.3678% (0.67 1.08 0.02) = 6.368% kept
HN GLU- 19 - HG LEU 57 10.000% * 6.0429% (0.78 0.88 0.44) = 6.043% kept
HN VAL 82 - HG LEU 57 10.000% * 5.7446% (0.36 1.79 0.83) = 5.745% kept
HN LEU 61 - HG LEU 57 10.000% * 3.8946% (0.67 0.66 0.52) = 3.895% kept
HN MET 1 - HG LEU 57 10.000% * 0.6764% (0.63 0.12 0.02) = 0.676%
HN GLU- 19 - HG3 ARG+ 74 10.000% * 0.1371% (0.78 0.02 0.02) = 0.137%
HN MET 1 - HG3 ARG+ 74 10.000% * 0.1108% (0.63 0.02 0.02) = 0.111%
HN VAL 82 - HG3 ARG+ 74 10.000% * 0.0643% (0.36 0.02 0.02) = 0.064%
Peak 2519 (9.47, 0.95, 26.66 ppm):
4 chemical-shift based assignments, quality = 0.721, support = 7.73, residual support = 107.1:
HN LYS+ 58 - HG LEU 57 25.000% * 70.9758% (0.70 10.09 148.96) = 70.976% kept
HN THR 10 - HG LEU 57 25.000% * 17.3638% (0.81 2.15 7.03) = 17.364% kept
HN LYS+ 58 - HG3 ARG+ 74 25.000% * 11.4983% (0.70 1.63 1.22) = 11.498% kept
HN THR 10 - HG3 ARG+ 74 25.000% * 0.1621% (0.81 0.02 0.14) = 0.162%
Peak 2520 (4.32, 2.67, 42.84 ppm):
9 chemical-shift based assignments, quality = 0.764, support = 2.87, residual support = 35.5:
O T HA ASP- 75 - HB2 ASP- 75 11.111% * 99.5237% (0.77 10.0 10.00 2.89 35.65) = 99.524% kept
HA SER 95 - HB2 ASP- 75 11.111% * 0.1006% (0.78 1.0 1.00 0.02 0.02) = 0.101%
HA ASP- 55 - HB2 ASP- 75 11.111% * 0.0995% (0.77 1.0 1.00 0.02 0.02) = 0.100%
HA LYS+ 69 - HB2 ASP- 75 11.111% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.066%
HA VAL 82 - HB2 ASP- 75 11.111% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.066%
HA LYS+ 66 - HB2 ASP- 75 11.111% * 0.0575% (0.44 1.0 1.00 0.02 0.13) = 0.057%
HA ASN 29 - HB2 ASP- 75 11.111% * 0.0494% (0.38 1.0 1.00 0.02 0.02) = 0.049%
HB2 SER 27 - HB2 ASP- 75 11.111% * 0.0201% (0.15 1.0 1.00 0.02 0.02) = 0.020%
HA ALA 65 - HB2 ASP- 75 11.111% * 0.0178% (0.14 1.0 1.00 0.02 0.02) = 0.018%
Peak 2521 (4.33, 2.60, 42.84 ppm):
9 chemical-shift based assignments, quality = 0.753, support = 3.46, residual support = 35.0:
O T HA ASP- 75 - HB3 ASP- 75 11.111% * 98.0929% (0.77 10.0 10.00 3.53 35.65) = 98.093% kept
T HA ASP- 55 - HB3 ASP- 75 11.111% * 0.8359% (0.65 1.0 10.00 0.02 0.02) = 0.836%
T HA ASN 29 - HB3 ASP- 75 11.111% * 0.7267% (0.57 1.0 10.00 0.02 0.02) = 0.727%
HA SER 95 - HB3 ASP- 75 11.111% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.087%
HA LYS+ 69 - HB3 ASP- 75 11.111% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.087%
HA LYS+ 66 - HB3 ASP- 75 11.111% * 0.0801% (0.63 1.0 1.00 0.02 0.13) = 0.080%
HA VAL 82 - HB3 ASP- 75 11.111% * 0.0411% (0.32 1.0 1.00 0.02 0.02) = 0.041%
HA ALA 65 - HB3 ASP- 75 11.111% * 0.0341% (0.27 1.0 1.00 0.02 0.02) = 0.034%
HB2 SER 67 - HB3 ASP- 75 11.111% * 0.0154% (0.12 1.0 1.00 0.02 0.28) = 0.015%
Peak 2522 (2.59, 4.33, 56.75 ppm):
8 chemical-shift based assignments, quality = 0.881, support = 3.17, residual support = 32.3:
O T HB3 ASP- 75 - HA ASP- 75 12.500% * 79.0671% (0.90 10.0 10.00 3.53 35.65) = 79.067% kept
HB3 TYR 5 - HA ASP- 75 12.500% * 8.1787% (0.93 1.0 1.00 2.02 38.33) = 8.179% kept
HB3 ASP- 6 - HA ASP- 75 12.500% * 7.7596% (0.67 1.0 1.00 2.64 11.92) = 7.760% kept
HB3 HIS 80 - HA ASP- 75 12.500% * 2.5179% (0.98 1.0 1.00 0.59 0.11) = 2.518% kept
T QB ASN 29 - HA ASP- 75 12.500% * 2.2908% (0.59 1.0 10.00 0.09 0.02) = 2.291% kept
HB3 ASP- 93 - HA ASP- 75 12.500% * 0.0855% (0.98 1.0 1.00 0.02 0.02) = 0.085%
QE LYS+ 99 - HA ASP- 75 12.500% * 0.0554% (0.63 1.0 1.00 0.02 0.02) = 0.055%
QG MET 18 - HA ASP- 75 12.500% * 0.0451% (0.52 1.0 1.00 0.02 0.02) = 0.045%
Peak 2523 (2.68, 4.33, 56.75 ppm):
5 chemical-shift based assignments, quality = 0.817, support = 2.88, residual support = 35.6:
O T HB2 ASP- 75 - HA ASP- 75 20.000% * 99.8324% (0.82 10.0 10.00 2.89 35.65) = 99.832% kept
HB2 ASP- 44 - HA ASP- 75 20.000% * 0.0725% (0.59 1.0 1.00 0.02 0.02) = 0.072%
QB ASP- 112 - HA ASP- 75 20.000% * 0.0449% (0.37 1.0 1.00 0.02 0.02) = 0.045%
QB ASP- 105 - HA ASP- 75 20.000% * 0.0266% (0.22 1.0 1.00 0.02 0.02) = 0.027%
HB2 ASP- 93 - HA ASP- 75 20.000% * 0.0237% (0.19 1.0 1.00 0.02 0.02) = 0.024%
Peak 2524 (6.71, 2.67, 42.84 ppm):
2 chemical-shift based assignments, quality = 0.661, support = 3.85, residual support = 28.7:
QD TYR 5 - HB2 ASP- 75 50.000% * 71.6970% (0.72 4.39 38.33) = 71.697% kept
QD PHE 51 - HB2 ASP- 75 50.000% * 28.3030% (0.51 2.48 4.41) = 28.303% kept
Peak 2525 (7.59, 2.67, 42.84 ppm):
3 chemical-shift based assignments, quality = 0.64, support = 4.62, residual support = 31.0:
O HN ASP- 75 - HB2 ASP- 75 33.333% * 84.7195% (0.65 10.0 4.93 35.65) = 84.720% kept
HN TYR 77 - HB2 ASP- 75 33.333% * 11.7001% (0.51 1.0 3.57 6.15) = 11.700% kept
HE21 GLN 56 - HB2 ASP- 75 33.333% * 3.5804% (0.74 1.0 0.75 1.26) = 3.580% kept
Peak 2526 (9.23, 2.67, 42.84 ppm):
3 chemical-shift based assignments, quality = 0.543, support = 3.91, residual support = 17.3:
HN GLY 76 - HB2 ASP- 75 33.333% * 52.9898% (0.51 4.69 23.12) = 52.990% kept
HN ASP- 6 - HB2 ASP- 75 33.333% * 42.3505% (0.57 3.34 11.92) = 42.351% kept
HN HIS 80 - HB2 ASP- 75 33.333% * 4.6596% (0.72 0.29 0.11) = 4.660% kept
Peak 2527 (6.71, 2.60, 42.84 ppm):
2 chemical-shift based assignments, quality = 0.744, support = 4.64, residual support = 22.3:
T QD TYR 5 - HB3 ASP- 75 50.000% * 52.6641% (0.78 10.00 5.95 38.33) = 52.664% kept
T QD PHE 51 - HB3 ASP- 75 50.000% * 47.3359% (0.70 10.00 3.18 4.41) = 47.336% kept
Peak 2528 (7.60, 2.60, 42.84 ppm):
4 chemical-shift based assignments, quality = 0.752, support = 5.7, residual support = 29.4:
O HN ASP- 75 - HB3 ASP- 75 25.000% * 79.2979% (0.77 10.0 6.04 35.65) = 79.298% kept
HN TYR 77 - HB3 ASP- 75 25.000% * 17.6697% (0.68 1.0 5.04 6.15) = 17.670% kept
HE21 GLN 56 - HB3 ASP- 75 25.000% * 3.0122% (0.78 1.0 0.75 1.26) = 3.012% kept
HD21 ASN 88 - HB3 ASP- 75 25.000% * 0.0202% (0.20 1.0 0.02 0.02) = 0.020%
Peak 2529 (9.24, 2.60, 42.84 ppm):
3 chemical-shift based assignments, quality = 0.704, support = 4.59, residual support = 16.8:
HN GLY 76 - HB3 ASP- 75 33.333% * 48.6577% (0.68 5.08 23.12) = 48.658% kept
HN ASP- 6 - HB3 ASP- 75 33.333% * 46.1835% (0.72 4.53 11.92) = 46.183% kept
HN HIS 80 - HB3 ASP- 75 33.333% * 5.1589% (0.78 0.47 0.11) = 5.159% kept
Peak 2530 (5.41, 4.33, 56.75 ppm):
2 chemical-shift based assignments, quality = 0.901, support = 3.7, residual support = 34.8:
HA TYR 5 - HA ASP- 75 50.000% * 90.7051% (0.95 4.00 38.33) = 90.705% kept
HA LYS+ 21 - HA ASP- 75 50.000% * 9.2949% (0.48 0.81 0.22) = 9.295% kept
Peak 2531 (6.71, 4.33, 56.75 ppm):
2 chemical-shift based assignments, quality = 0.881, support = 6.13, residual support = 35.5:
T QD TYR 5 - HA ASP- 75 50.000% * 91.5930% (0.90 10.00 6.45 38.33) = 91.593% kept
QD PHE 51 - HA ASP- 75 50.000% * 8.4070% (0.63 1.00 2.62 4.41) = 8.407% kept
Peak 2532 (7.60, 4.33, 56.75 ppm):
5 chemical-shift based assignments, quality = 0.959, support = 4.93, residual support = 30.3:
O HN ASP- 75 - HA ASP- 75 20.000% * 82.2678% (0.96 10.0 5.32 35.65) = 82.268% kept
HN TYR 77 - HA ASP- 75 20.000% * 14.8710% (0.97 1.0 3.58 6.15) = 14.871% kept
HE21 GLN 56 - HA ASP- 75 20.000% * 2.8089% (0.88 1.0 0.75 1.26) = 2.809% kept
HD21 ASN 88 - HA ASP- 75 20.000% * 0.0376% (0.44 1.0 0.02 0.02) = 0.038%
HN PHE 16 - HA ASP- 75 20.000% * 0.0147% (0.17 1.0 0.02 0.02) = 0.015%
Peak 2533 (8.69, 4.33, 56.75 ppm):
2 chemical-shift based assignments, quality = 0.947, support = 0.469, residual support = 0.392:
HN ALA 81 - HA ASP- 75 50.000% * 53.1122% (0.93 0.51 0.49) = 53.112% kept
HN SER 67 - HA ASP- 75 50.000% * 46.8878% (0.97 0.43 0.28) = 46.888% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2534 (9.25, 4.33, 56.75 ppm):
3 chemical-shift based assignments, quality = 0.972, support = 5.17, residual support = 19.8:
O HN GLY 76 - HA ASP- 75 33.333% * 74.9865% (0.98 10.0 5.33 23.12) = 74.986% kept
HN ASP- 6 - HA ASP- 75 33.333% * 20.3898% (0.98 1.0 5.44 11.92) = 20.390% kept
HN HIS 80 - HA ASP- 75 33.333% * 4.6237% (0.88 1.0 1.37 0.11) = 4.624% kept
Peak 2535 (7.61, 4.20, 45.75 ppm):
5 chemical-shift based assignments, quality = 0.917, support = 3.55, residual support = 22.6:
O HN TYR 77 - HA1 GLY 76 20.000% * 85.8339% (0.94 10.0 3.64 22.99) = 85.834% kept
HN ASP- 75 - HA1 GLY 76 20.000% * 12.2828% (0.80 1.0 3.38 23.12) = 12.283% kept
HD21 ASN 88 - HA1 GLY 76 20.000% * 1.7906% (0.72 1.0 0.54 1.58) = 1.791% kept
HE21 GLN 56 - HA1 GLY 76 20.000% * 0.0587% (0.64 1.0 0.02 0.02) = 0.059%
HN PHE 16 - HA1 GLY 76 20.000% * 0.0341% (0.37 1.0 0.02 0.02) = 0.034%
Peak 2536 (9.25, 4.20, 45.75 ppm):
3 chemical-shift based assignments, quality = 0.99, support = 3.7, residual support = 17.0:
O HN GLY 76 - HA1 GLY 76 33.333% * 91.2510% (0.99 10.0 3.91 18.14) = 91.251% kept
HN ASP- 6 - HA1 GLY 76 33.333% * 7.7228% (0.99 1.0 1.69 6.43) = 7.723% kept
HN HIS 80 - HA1 GLY 76 33.333% * 1.0262% (0.89 1.0 0.25 0.02) = 1.026% kept
Peak 2537 (7.60, 3.92, 45.75 ppm):
15 chemical-shift based assignments, quality = 0.968, support = 3.49, residual support = 22.6:
O HN TYR 77 - HA2 GLY 76 6.667% * 85.4589% (0.98 10.0 3.64 22.99) = 85.459% kept
HN ASP- 75 - HA2 GLY 76 6.667% * 12.5607% (0.97 1.0 2.97 23.12) = 12.561% kept
HD21 ASN 88 - HA2 GLY 76 6.667% * 1.0560% (0.45 1.0 0.55 1.58) = 1.056% kept
HE21 GLN 56 - HA2 GLY 76 6.667% * 0.6658% (0.89 1.0 0.17 0.02) = 0.666%
HN TYR 77 - QA GLY 86 6.667% * 0.0591% (0.68 1.0 0.02 0.02) = 0.059%
HN ASP- 75 - QA GLY 86 6.667% * 0.0585% (0.67 1.0 0.02 0.02) = 0.058%
HE21 GLN 56 - QA GLY 86 6.667% * 0.0535% (0.62 1.0 0.02 0.02) = 0.053%
HD21 ASN 88 - QA GLY 86 6.667% * 0.0267% (0.31 1.0 0.02 0.02) = 0.027%
HN PHE 16 - HA2 GLY 76 6.667% * 0.0151% (0.17 1.0 0.02 0.02) = 0.015%
HN PHE 16 - QA GLY 86 6.667% * 0.0104% (0.12 1.0 0.02 0.02) = 0.010%
HN TYR 77 - QA GLY 87 6.667% * 0.0100% (0.12 1.0 0.02 0.02) = 0.010%
HN ASP- 75 - QA GLY 87 6.667% * 0.0099% (0.11 1.0 0.02 0.02) = 0.010%
HE21 GLN 56 - QA GLY 87 6.667% * 0.0090% (0.10 1.0 0.02 0.02) = 0.009%
HD21 ASN 88 - QA GLY 87 6.667% * 0.0045% (0.05 1.0 0.02 1.59) = 0.005%
HN PHE 16 - QA GLY 87 6.667% * 0.0018% (0.02 1.0 0.02 0.02) = 0.002%
Peak 2538 (9.24, 3.92, 45.75 ppm):
9 chemical-shift based assignments, quality = 0.857, support = 3.45, residual support = 17.1:
O HN GLY 76 - HA2 GLY 76 11.111% * 91.6804% (0.86 10.0 3.64 18.14) = 91.680% kept
HN ASP- 6 - HA2 GLY 76 11.111% * 7.3533% (0.92 1.0 1.51 6.43) = 7.353% kept
HN HIS 80 - HA2 GLY 76 11.111% * 0.7278% (0.99 1.0 0.14 0.02) = 0.728%
HN HIS 80 - QA GLY 86 11.111% * 0.0731% (0.69 1.0 0.02 0.02) = 0.073%
HN ASP- 6 - QA GLY 86 11.111% * 0.0675% (0.63 1.0 0.02 0.02) = 0.067%
HN GLY 76 - QA GLY 86 11.111% * 0.0634% (0.60 1.0 0.02 0.02) = 0.063%
HN HIS 80 - QA GLY 87 11.111% * 0.0124% (0.12 1.0 0.02 0.02) = 0.012%
HN ASP- 6 - QA GLY 87 11.111% * 0.0114% (0.11 1.0 0.02 0.02) = 0.011%
HN GLY 76 - QA GLY 87 11.111% * 0.0107% (0.10 1.0 0.02 0.02) = 0.011%
Peak 2539 (2.60, 4.20, 45.75 ppm):
11 chemical-shift based assignments, quality = 0.764, support = 2.01, residual support = 17.6:
HB3 ASP- 75 - HA1 GLY 76 9.091% * 75.8768% (0.96 2.33 23.12) = 75.877% kept
HB3 ASP- 70 - HA1 GLY 76 9.091% * 7.6438% (0.20 1.15 0.02) = 7.644% kept
HE3 LYS+ 32 - HA1 GLY 76 9.091% * 6.6250% (0.15 1.27 0.26) = 6.625% kept
QB MET 102 - HA1 GLY 76 9.091% * 6.2866% (0.17 1.07 0.41) = 6.287% kept
HB3 ASP- 6 - HA1 GLY 76 9.091% * 0.6604% (0.97 0.02 6.43) = 0.660%
QE LYS+ 99 - HA1 GLY 76 9.091% * 0.6502% (0.96 0.02 0.02) = 0.650%
QB ASN 29 - HA1 GLY 76 9.091% * 0.6374% (0.94 0.02 0.02) = 0.637%
HB3 HIS 80 - HA1 GLY 76 9.091% * 0.5628% (0.83 0.02 0.02) = 0.563%
HB3 ASP- 93 - HA1 GLY 76 9.091% * 0.5149% (0.76 0.02 0.02) = 0.515%
HB3 TYR 5 - HA1 GLY 76 9.091% * 0.4087% (0.60 0.02 8.81) = 0.409%
QG MET 18 - HA1 GLY 76 9.091% * 0.1333% (0.20 0.02 0.02) = 0.133%
Peak 2540 (2.62, 3.92, 45.75 ppm):
30 chemical-shift based assignments, quality = 0.571, support = 1.47, residual support = 9.88:
HB3 ASP- 75 - HA2 GLY 76 3.333% * 39.3025% (0.52 2.72 23.12) = 39.302% kept
HB3 ASP- 70 - HA2 GLY 76 3.333% * 14.3460% (0.64 0.81 0.02) = 14.346% kept
HE3 LYS+ 32 - HA2 GLY 76 3.333% * 14.0082% (0.56 0.90 0.26) = 14.008% kept
QB MET 102 - HA2 GLY 76 3.333% * 12.2316% (0.60 0.74 0.41) = 12.232% kept
HB3 ASP- 6 - HA2 GLY 76 3.333% * 10.9524% (0.80 0.50 6.43) = 10.952% kept
HE3 LYS+ 32 - QA GLY 86 3.333% * 3.7274% (0.39 0.35 0.02) = 3.727% kept
QB ASN 29 - HA2 GLY 76 3.333% * 2.2505% (0.86 0.09 0.02) = 2.250% kept
QE LYS+ 99 - HA2 GLY 76 3.333% * 0.4580% (0.83 0.02 0.02) = 0.458%
QB ASN 29 - QA GLY 86 3.333% * 0.3290% (0.60 0.02 0.02) = 0.329%
QE LYS+ 99 - QA GLY 86 3.333% * 0.3168% (0.57 0.02 0.02) = 0.317%
HB3 ASP- 6 - QA GLY 86 3.333% * 0.3037% (0.55 0.02 0.02) = 0.304%
HB3 ASP- 70 - QA GLY 86 3.333% * 0.2453% (0.44 0.02 0.02) = 0.245%
QB MET 102 - QA GLY 86 3.333% * 0.2300% (0.42 0.02 0.02) = 0.230%
HB3 ASP- 75 - QA GLY 86 3.333% * 0.1995% (0.36 0.02 0.02) = 0.200%
HB3 HIS 80 - HA2 GLY 76 3.333% * 0.1870% (0.34 0.02 0.02) = 0.187%
HB3 ASP- 93 - HA2 GLY 76 3.333% * 0.1525% (0.28 0.02 0.02) = 0.152%
HB3 HIS 80 - QA GLY 86 3.333% * 0.1294% (0.23 0.02 0.02) = 0.129%
HB3 ASP- 93 - QA GLY 86 3.333% * 0.1054% (0.19 0.02 0.02) = 0.105%
HB3 TYR 5 - HA2 GLY 76 3.333% * 0.0960% (0.17 0.02 8.81) = 0.096%
HB3 TYR 5 - QA GLY 86 3.333% * 0.0664% (0.12 0.02 0.02) = 0.066%
QB ASN 29 - QA GLY 87 3.333% * 0.0557% (0.10 0.02 0.02) = 0.056%
QE LYS+ 99 - QA GLY 87 3.333% * 0.0536% (0.10 0.02 0.02) = 0.054%
HB3 ASP- 6 - QA GLY 87 3.333% * 0.0514% (0.09 0.02 0.02) = 0.051%
HB3 ASP- 70 - QA GLY 87 3.333% * 0.0415% (0.08 0.02 0.02) = 0.042%
QB MET 102 - QA GLY 87 3.333% * 0.0389% (0.07 0.02 0.02) = 0.039%
HE3 LYS+ 32 - QA GLY 87 3.333% * 0.0363% (0.07 0.02 0.40) = 0.036%
HB3 ASP- 75 - QA GLY 87 3.333% * 0.0338% (0.06 0.02 0.02) = 0.034%
HB3 HIS 80 - QA GLY 87 3.333% * 0.0219% (0.04 0.02 0.02) = 0.022%
HB3 ASP- 93 - QA GLY 87 3.333% * 0.0178% (0.03 0.02 0.02) = 0.018%
HB3 TYR 5 - QA GLY 87 3.333% * 0.0112% (0.02 0.02 0.02) = 0.011%
Peak 2541 (1.27, 3.33, 37.66 ppm):
10 chemical-shift based assignments, quality = 0.66, support = 4.97, residual support = 11.7:
T HG LEU 50 - QB TYR 77 10.000% * 82.7071% (0.71 10.00 5.66 13.38) = 82.707% kept
QG2 THR 10 - QB TYR 77 10.000% * 5.7115% (0.36 1.00 2.73 6.32) = 5.711% kept
HG13 ILE 79 - QB TYR 77 10.000% * 5.2822% (0.59 1.00 1.54 0.85) = 5.282% kept
HB3 LEU 61 - QB TYR 77 10.000% * 1.7930% (0.25 1.00 1.23 1.94) = 1.793% kept
HB3 LEU 31 - QB TYR 77 10.000% * 1.4067% (0.33 1.00 0.73 0.14) = 1.407% kept
QG LYS+ 99 - QB TYR 77 10.000% * 1.3176% (0.59 1.00 0.38 0.02) = 1.318% kept
HB3 LYS+ 58 - QB TYR 77 10.000% * 1.1799% (0.16 1.00 1.23 19.11) = 1.180% kept
QG LYS+ 21 - QB TYR 77 10.000% * 0.4560% (0.23 1.00 0.34 0.23) = 0.456%
QB ALA 116 - QB TYR 77 10.000% * 0.0743% (0.64 1.00 0.02 0.02) = 0.074%
HG LEU 31 - QB TYR 77 10.000% * 0.0716% (0.62 1.00 0.02 0.14) = 0.072%
Peak 2542 (0.81, 3.33, 37.66 ppm):
7 chemical-shift based assignments, quality = 0.398, support = 2.3, residual support = 14.9:
T QD2 LEU 7 - QB TYR 77 14.286% * 63.8999% (0.30 10.00 2.35 21.45) = 63.900% kept
QD2 LEU 61 - QB TYR 77 14.286% * 17.2649% (0.74 1.00 2.23 1.94) = 17.265% kept
QG2 THR 10 - QB TYR 77 14.286% * 13.2776% (0.46 1.00 2.73 6.32) = 13.278% kept
QD2 LEU 28 - QB TYR 77 14.286% * 3.2365% (0.36 1.00 0.86 0.13) = 3.237% kept
QG2 ILE 79 - QB TYR 77 14.286% * 2.2184% (0.21 1.00 1.03 0.85) = 2.218% kept
HG LEU 71 - QB TYR 77 14.286% * 0.0639% (0.30 1.00 0.02 0.02) = 0.064%
QG2 VAL 84 - QB TYR 77 14.286% * 0.0388% (0.18 1.00 0.02 0.02) = 0.039%
Peak 2543 (0.73, 3.33, 37.66 ppm):
8 chemical-shift based assignments, quality = 0.353, support = 1.43, residual support = 4.3:
T QG2 VAL 73 - QB TYR 77 12.500% * 32.5249% (0.23 10.00 0.58 7.06) = 32.525% kept
QG2 ILE 48 - QB TYR 77 12.500% * 25.2912% (0.56 1.00 1.82 2.12) = 25.291% kept
QG2 THR 10 - QB TYR 77 12.500% * 19.5712% (0.29 1.00 2.73 6.32) = 19.571% kept
QD1 LEU 61 - QB TYR 77 12.500% * 8.3987% (0.21 1.00 1.66 1.94) = 8.399% kept
QD2 LEU 35 - QB TYR 77 12.500% * 7.5375% (0.62 1.00 0.50 0.13) = 7.537% kept
QD1 ILE 79 - QB TYR 77 12.500% * 6.4283% (0.25 1.00 1.04 0.85) = 6.428% kept
QG2 VAL 4 - QB TYR 77 12.500% * 0.1241% (0.25 1.00 0.02 0.02) = 0.124%
QD1 LEU 57 - QB TYR 77 12.500% * 0.1241% (0.25 1.00 0.02 0.27) = 0.124%
Peak 2544 (4.92, 3.33, 37.66 ppm):
1 chemical-shift based assignment, quality = 0.252, support = 3.27, residual support = 10.8:
HA GLU- 60 - QB TYR 77 100.000% *100.0000% (0.25 3.27 10.81) = 100.000% kept
Peak 2545 (6.93, 3.33, 37.66 ppm):
3 chemical-shift based assignments, quality = 0.692, support = 3.7, residual support = 42.4:
O QD TYR 77 - QB TYR 77 33.333% * 87.5945% (0.70 10.0 3.99 48.14) = 87.594% kept
QD TYR 22 - QB TYR 77 33.333% * 8.2160% (0.74 1.0 1.78 1.94) = 8.216% kept
HD22 ASN 88 - QB TYR 77 33.333% * 4.1895% (0.48 1.0 1.40 1.15) = 4.190% kept
Peak 2546 (7.60, 3.33, 37.66 ppm):
5 chemical-shift based assignments, quality = 0.724, support = 4.5, residual support = 44.2:
O HN TYR 77 - QB TYR 77 20.000% * 90.7476% (0.73 10.0 4.81 48.14) = 90.748% kept
HN ASP- 75 - QB TYR 77 20.000% * 7.5684% (0.72 1.0 1.69 6.15) = 7.568% kept
HD21 ASN 88 - QB TYR 77 20.000% * 1.5858% (0.33 1.0 0.77 1.15) = 1.586% kept
HE21 GLN 56 - QB TYR 77 20.000% * 0.0821% (0.66 1.0 0.02 0.29) = 0.082%
HN PHE 16 - QB TYR 77 20.000% * 0.0160% (0.13 1.0 0.02 2.39) = 0.016%
Peak 2547 (8.80, 3.33, 37.66 ppm):
1 chemical-shift based assignment, quality = 0.64, support = 4.28, residual support = 29.9:
HN ARG+ 78 - QB TYR 77 100.000% *100.0000% (0.64 4.28 29.94) = 100.000% kept
Peak 2548 (6.93, 4.44, 57.08 ppm):
3 chemical-shift based assignments, quality = 0.887, support = 3.22, residual support = 33.4:
QD TYR 77 - HA TYR 77 33.333% * 68.2937% (0.91 4.18 48.14) = 68.294% kept
QD TYR 22 - HA TYR 77 33.333% * 21.2411% (0.96 1.23 1.94) = 21.241% kept
HD22 ASN 88 - HA TYR 77 33.333% * 10.4653% (0.62 0.94 1.15) = 10.465% kept
Peak 2549 (7.62, 4.44, 57.08 ppm):
5 chemical-shift based assignments, quality = 0.732, support = 4.01, residual support = 42.0:
O HN TYR 77 - HA TYR 77 20.000% * 86.5603% (0.73 10.0 4.45 48.14) = 86.560% kept
HD21 ASN 88 - HA TYR 77 20.000% * 7.1047% (0.88 1.0 1.36 1.15) = 7.105% kept
HN ASP- 75 - HA TYR 77 20.000% * 3.6064% (0.54 1.0 1.12 6.15) = 3.606% kept
HN PHE 16 - HA TYR 77 20.000% * 2.6820% (0.58 1.0 0.78 2.39) = 2.682% kept
HE21 GLN 56 - HA TYR 77 20.000% * 0.0466% (0.39 1.0 0.02 0.29) = 0.047%
Peak 2550 (8.80, 4.44, 57.08 ppm):
1 chemical-shift based assignment, quality = 0.831, support = 4.26, residual support = 29.9:
O HN ARG+ 78 - HA TYR 77 100.000% *100.0000% (0.83 10.0 4.26 29.94) = 100.000% kept
Peak 2551 (2.02, 5.70, 53.84 ppm):
14 chemical-shift based assignments, quality = 0.91, support = 4.33, residual support = 58.0:
HB ILE 79 - HA ARG+ 78 7.143% * 90.8363% (0.96 4.74 63.69) = 90.836% kept
HB ILE 9 - HA ARG+ 78 7.143% * 4.0581% (0.47 0.43 2.34) = 4.058% kept
HG3 GLU- 60 - HA ARG+ 78 7.143% * 1.8976% (0.87 0.11 3.45) = 1.898% kept
HB3 MET 26 - HA ARG+ 78 7.143% * 0.5284% (0.17 0.16 0.02) = 0.528%
QB LYS+ 99 - HA ARG+ 78 7.143% * 0.3832% (0.96 0.02 0.02) = 0.383%
HB VAL 114 - HA ARG+ 78 7.143% * 0.3732% (0.94 0.02 0.02) = 0.373%
QB MET 18 - HA ARG+ 78 7.143% * 0.3569% (0.90 0.02 0.02) = 0.357%
HB VAL 97 - HA ARG+ 78 7.143% * 0.3096% (0.78 0.02 0.02) = 0.310%
QG MET 96 - HA ARG+ 78 7.143% * 0.2808% (0.71 0.02 0.02) = 0.281%
HG3 MET 46 - HA ARG+ 78 7.143% * 0.2808% (0.71 0.02 0.02) = 0.281%
HB3 LYS+ 34 - HA ARG+ 78 7.143% * 0.2501% (0.63 0.02 0.02) = 0.250%
HG3 GLN 49 - HA ARG+ 78 7.143% * 0.2034% (0.51 0.02 0.02) = 0.203%
QG MET 102 - HA ARG+ 78 7.143% * 0.1451% (0.36 0.02 0.02) = 0.145%
HB2 GLU- 19 - HA ARG+ 78 7.143% * 0.0964% (0.24 0.02 0.02) = 0.096%
Peak 2552 (0.82, 5.70, 53.84 ppm):
9 chemical-shift based assignments, quality = 0.542, support = 3.23, residual support = 20.5:
QG2 THR 10 - HA ARG+ 78 11.111% * 31.4831% (0.62 3.63 7.24) = 31.483% kept
QG2 ILE 79 - HA ARG+ 78 11.111% * 27.6000% (0.36 5.38 63.69) = 27.600% kept
QD2 LEU 61 - HA ARG+ 78 11.111% * 17.5502% (0.96 1.29 1.93) = 17.550% kept
QD2 LEU 7 - HA ARG+ 78 11.111% * 9.8372% (0.30 2.33 1.04) = 9.837% kept
HG LEU 71 - HA ARG+ 78 11.111% * 5.8502% (0.51 0.81 1.04) = 5.850% kept
QG2 ILE 9 - HA ARG+ 78 11.111% * 3.9303% (0.15 1.86 2.34) = 3.930% kept
QD2 LEU 28 - HA ARG+ 78 11.111% * 3.6077% (0.36 0.70 0.18) = 3.608% kept
QG2 VAL 84 - HA ARG+ 78 11.111% * 0.0933% (0.33 0.02 0.02) = 0.093%
QG2 VAL 39 - HA ARG+ 78 11.111% * 0.0479% (0.17 0.02 0.02) = 0.048%
Peak 2553 (1.75, 1.45, 28.28 ppm):
27 chemical-shift based assignments, quality = 0.814, support = 3.71, residual support = 51.1:
O QB ARG+ 78 - HG2 ARG+ 78 3.704% * 92.7965% (0.86 10.0 3.79 52.34) = 92.796% kept
QB ARG+ 78 - HG12 ILE 79 3.704% * 3.9034% (0.16 1.0 4.55 63.69) = 3.903% kept
QB ARG+ 78 - HG13 ILE 9 3.704% * 2.2645% (0.60 1.0 0.70 2.34) = 2.264% kept
HD2 LYS+ 34 - HG2 ARG+ 78 3.704% * 0.1067% (0.99 1.0 0.02 0.02) = 0.107%
HB3 LEU 71 - HG2 ARG+ 78 3.704% * 0.1060% (0.98 1.0 0.02 1.04) = 0.106%
HB2 LEU 37 - HG2 ARG+ 78 3.704% * 0.1032% (0.95 1.0 0.02 0.02) = 0.103%
QB LYS+ 109 - HG2 ARG+ 78 3.704% * 0.0894% (0.82 1.0 0.02 0.02) = 0.089%
QD1 LEU 71 - HG2 ARG+ 78 3.704% * 0.0857% (0.79 1.0 0.02 1.04) = 0.086%
HD2 LYS+ 34 - HG13 ILE 9 3.704% * 0.0745% (0.69 1.0 0.02 0.02) = 0.074%
HB3 LEU 71 - HG13 ILE 9 3.704% * 0.0740% (0.68 1.0 0.02 0.02) = 0.074%
HB2 LEU 37 - HG13 ILE 9 3.704% * 0.0720% (0.66 1.0 0.02 0.02) = 0.072%
QB LYS+ 109 - HG13 ILE 9 3.704% * 0.0623% (0.58 1.0 0.02 0.02) = 0.062%
QD1 LEU 71 - HG13 ILE 9 3.704% * 0.0598% (0.55 1.0 0.02 0.02) = 0.060%
HD2 LYS+ 33 - HG2 ARG+ 78 3.704% * 0.0238% (0.22 1.0 0.02 0.02) = 0.024%
HD2 LYS+ 34 - HG12 ILE 79 3.704% * 0.0198% (0.18 1.0 0.02 0.02) = 0.020%
HB3 LEU 71 - HG12 ILE 79 3.704% * 0.0196% (0.18 1.0 0.02 0.27) = 0.020%
HB2 LEU 37 - HG12 ILE 79 3.704% * 0.0191% (0.18 1.0 0.02 0.02) = 0.019%
HG LEU 37 - HG2 ARG+ 78 3.704% * 0.0187% (0.17 1.0 0.02 0.02) = 0.019%
HD2 LYS+ 33 - HG13 ILE 9 3.704% * 0.0166% (0.15 1.0 0.02 0.02) = 0.017%
QB LYS+ 109 - HG12 ILE 79 3.704% * 0.0165% (0.15 1.0 0.02 0.02) = 0.017%
HB2 LEU 61 - HG2 ARG+ 78 3.704% * 0.0165% (0.15 1.0 0.02 1.93) = 0.017%
QD1 LEU 71 - HG12 ILE 79 3.704% * 0.0159% (0.15 1.0 0.02 0.27) = 0.016%
HG LEU 37 - HG13 ILE 9 3.704% * 0.0131% (0.12 1.0 0.02 0.02) = 0.013%
HB2 LEU 61 - HG13 ILE 9 3.704% * 0.0115% (0.11 1.0 0.02 0.02) = 0.012%
HD2 LYS+ 33 - HG12 ILE 79 3.704% * 0.0044% (0.04 1.0 0.02 0.02) = 0.004%
HG LEU 37 - HG12 ILE 79 3.704% * 0.0035% (0.03 1.0 0.02 0.02) = 0.003%
HB2 LEU 61 - HG12 ILE 79 3.704% * 0.0031% (0.03 1.0 0.02 0.02) = 0.003%
Peak 2554 (2.02, 1.45, 28.28 ppm):
42 chemical-shift based assignments, quality = 0.632, support = 3.81, residual support = 61.2:
T HB ILE 79 - HG2 ARG+ 78 2.381% * 35.9707% (0.82 1.0 10.00 4.92 63.69) = 35.971% kept
T HB ILE 79 - HG13 ILE 9 2.381% * 25.0959% (0.58 1.0 10.00 2.37 34.20) = 25.096% kept
O T HB ILE 9 - HG13 ILE 9 2.381% * 22.9615% (0.53 10.0 10.00 4.49 80.53) = 22.961% kept
T HB ILE 9 - HG2 ARG+ 78 2.381% * 7.0888% (0.75 1.0 10.00 0.43 2.34) = 7.089% kept
O T HB ILE 79 - HG12 ILE 79 2.381% * 6.6558% (0.15 10.0 10.00 5.57 163.98) = 6.656% kept
QB MET 18 - HG13 ILE 9 2.381% * 1.3010% (0.47 1.0 1.00 1.26 13.95) = 1.301% kept
HG3 GLU- 60 - HG13 ILE 9 2.381% * 0.2763% (0.69 1.0 1.00 0.18 0.82) = 0.276%
T HB ILE 9 - HG12 ILE 79 2.381% * 0.0609% (0.14 1.0 10.00 0.02 34.20) = 0.061%
HG3 GLU- 60 - HG2 ARG+ 78 2.381% * 0.0431% (0.99 1.0 1.00 0.02 3.45) = 0.043%
HG3 MET 46 - HG2 ARG+ 78 2.381% * 0.0407% (0.93 1.0 1.00 0.02 0.02) = 0.041%
HB3 LYS+ 34 - HG2 ARG+ 78 2.381% * 0.0386% (0.89 1.0 1.00 0.02 0.02) = 0.039%
QB LYS+ 99 - HG2 ARG+ 78 2.381% * 0.0360% (0.82 1.0 1.00 0.02 0.02) = 0.036%
HB VAL 114 - HG2 ARG+ 78 2.381% * 0.0329% (0.75 1.0 1.00 0.02 0.02) = 0.033%
QB MET 18 - HG2 ARG+ 78 2.381% * 0.0296% (0.68 1.0 1.00 0.02 0.02) = 0.030%
HG3 MET 46 - HG13 ILE 9 2.381% * 0.0284% (0.65 1.0 1.00 0.02 3.12) = 0.028%
QG MET 102 - HG2 ARG+ 78 2.381% * 0.0279% (0.64 1.0 1.00 0.02 0.02) = 0.028%
HB3 LYS+ 34 - HG13 ILE 9 2.381% * 0.0269% (0.62 1.0 1.00 0.02 0.02) = 0.027%
QB LYS+ 99 - HG13 ILE 9 2.381% * 0.0251% (0.58 1.0 1.00 0.02 0.02) = 0.025%
HB VAL 114 - HG13 ILE 9 2.381% * 0.0230% (0.53 1.0 1.00 0.02 0.02) = 0.023%
HB VAL 97 - HG2 ARG+ 78 2.381% * 0.0227% (0.52 1.0 1.00 0.02 0.02) = 0.023%
HB2 GLU- 19 - HG2 ARG+ 78 2.381% * 0.0210% (0.48 1.0 1.00 0.02 0.02) = 0.021%
QG MET 102 - HG13 ILE 9 2.381% * 0.0194% (0.45 1.0 1.00 0.02 0.02) = 0.019%
QG MET 96 - HG2 ARG+ 78 2.381% * 0.0193% (0.44 1.0 1.00 0.02 0.02) = 0.019%
HB3 MET 26 - HG2 ARG+ 78 2.381% * 0.0162% (0.37 1.0 1.00 0.02 0.02) = 0.016%
HB VAL 97 - HG13 ILE 9 2.381% * 0.0158% (0.36 1.0 1.00 0.02 0.02) = 0.016%
HB2 GLU- 19 - HG13 ILE 9 2.381% * 0.0146% (0.34 1.0 1.00 0.02 0.13) = 0.015%
QG MET 96 - HG13 ILE 9 2.381% * 0.0135% (0.31 1.0 1.00 0.02 0.02) = 0.013%
HG3 GLN 49 - HG2 ARG+ 78 2.381% * 0.0120% (0.27 1.0 1.00 0.02 0.02) = 0.012%
HB3 MET 26 - HG13 ILE 9 2.381% * 0.0113% (0.26 1.0 1.00 0.02 1.75) = 0.011%
HG3 GLN 49 - HG13 ILE 9 2.381% * 0.0084% (0.19 1.0 1.00 0.02 0.02) = 0.008%
HG3 GLU- 60 - HG12 ILE 79 2.381% * 0.0080% (0.18 1.0 1.00 0.02 0.02) = 0.008%
HG3 MET 46 - HG12 ILE 79 2.381% * 0.0075% (0.17 1.0 1.00 0.02 2.57) = 0.008%
HB3 LYS+ 34 - HG12 ILE 79 2.381% * 0.0071% (0.16 1.0 1.00 0.02 0.02) = 0.007%
QB LYS+ 99 - HG12 ILE 79 2.381% * 0.0067% (0.15 1.0 1.00 0.02 0.02) = 0.007%
HB VAL 114 - HG12 ILE 79 2.381% * 0.0061% (0.14 1.0 1.00 0.02 0.02) = 0.006%
QB MET 18 - HG12 ILE 79 2.381% * 0.0055% (0.13 1.0 1.00 0.02 0.15) = 0.005%
QG MET 102 - HG12 ILE 79 2.381% * 0.0052% (0.12 1.0 1.00 0.02 0.02) = 0.005%
HB VAL 97 - HG12 ILE 79 2.381% * 0.0042% (0.10 1.0 1.00 0.02 0.02) = 0.004%
HB2 GLU- 19 - HG12 ILE 79 2.381% * 0.0039% (0.09 1.0 1.00 0.02 0.02) = 0.004%
QG MET 96 - HG12 ILE 79 2.381% * 0.0036% (0.08 1.0 1.00 0.02 0.02) = 0.004%
HB3 MET 26 - HG12 ILE 79 2.381% * 0.0030% (0.07 1.0 1.00 0.02 0.02) = 0.003%
HG3 GLN 49 - HG12 ILE 79 2.381% * 0.0022% (0.05 1.0 1.00 0.02 1.82) = 0.002%
Peak 2555 (2.75, 1.45, 28.28 ppm):
12 chemical-shift based assignments, quality = 0.703, support = 2.11, residual support = 6.47:
HG2 GLU- 36 - HG2 ARG+ 78 8.333% * 42.1420% (0.89 2.33 9.80) = 42.142% kept
HB2 TYR 5 - HG2 ARG+ 78 8.333% * 37.7917% (0.75 2.45 5.59) = 37.792% kept
QB ASN 88 - HG13 ILE 9 8.333% * 6.1638% (0.19 1.57 2.05) = 6.164% kept
HB2 TYR 5 - HG12 ILE 79 8.333% * 3.7604% (0.14 1.32 1.79) = 3.760% kept
HG2 GLU- 36 - HG12 ILE 79 8.333% * 3.3226% (0.16 0.99 0.59) = 3.323% kept
QB ASN 88 - HG2 ARG+ 78 8.333% * 3.2256% (0.27 0.57 0.39) = 3.226% kept
HB2 ASP- 6 - HG2 ARG+ 78 8.333% * 1.7033% (0.25 0.34 0.02) = 1.703% kept
HG2 GLU- 36 - HG13 ILE 9 8.333% * 1.5659% (0.62 0.12 0.02) = 1.566% kept
HB2 TYR 5 - HG13 ILE 9 8.333% * 0.2152% (0.53 0.02 0.60) = 0.215%
HB2 ASP- 6 - HG13 ILE 9 8.333% * 0.0702% (0.17 0.02 0.02) = 0.070%
QB ASN 88 - HG12 ILE 79 8.333% * 0.0208% (0.05 0.02 0.11) = 0.021%
HB2 ASP- 6 - HG12 ILE 79 8.333% * 0.0186% (0.05 0.02 0.02) = 0.019%
Peak 2556 (3.10, 1.45, 28.28 ppm):
6 chemical-shift based assignments, quality = 0.654, support = 3.01, residual support = 14.7:
HA VAL 73 - HG2 ARG+ 78 16.667% * 82.2955% (0.75 3.38 17.22) = 82.295% kept
HA VAL 73 - HG12 ILE 79 16.667% * 8.9235% (0.14 1.98 5.83) = 8.924% kept
HB2 ASN 12 - HG2 ARG+ 78 16.667% * 3.7029% (0.17 0.66 0.46) = 3.703% kept
HB2 ASN 12 - HG13 ILE 9 16.667% * 3.1793% (0.12 0.82 0.02) = 3.179% kept
HA VAL 73 - HG13 ILE 9 16.667% * 1.8781% (0.53 0.11 0.02) = 1.878% kept
HB2 ASN 12 - HG12 ILE 79 16.667% * 0.0207% (0.03 0.02 0.02) = 0.021%
Peak 2557 (0.82, 1.13, 28.28 ppm):
11 chemical-shift based assignments, quality = 0.604, support = 2.69, residual support = 29.0:
QG2 ILE 79 - HG3 ARG+ 78 9.091% * 41.1390% (0.64 3.76 63.69) = 41.139% kept
QG2 THR 10 - HG3 ARG+ 78 9.091% * 31.1917% (0.65 2.82 7.24) = 31.192% kept
QD2 LEU 61 - HG3 ARG+ 78 9.091% * 12.2569% (0.82 0.87 1.93) = 12.257% kept
QG2 ILE 9 - HG3 ARG+ 78 9.091% * 7.5995% (0.34 1.32 2.34) = 7.600% kept
QD1 ILE 9 - HG3 ARG+ 78 9.091% * 4.4403% (0.25 1.05 2.34) = 4.440% kept
QD2 LEU 7 - HG3 ARG+ 78 9.091% * 1.7956% (0.13 0.78 1.04) = 1.796% kept
QD2 LEU 28 - HG3 ARG+ 78 9.091% * 0.8695% (0.17 0.29 0.18) = 0.870%
HG LEU 71 - HG3 ARG+ 78 9.091% * 0.2708% (0.79 0.02 1.04) = 0.271%
QG2 VAL 84 - HG3 ARG+ 78 9.091% * 0.2052% (0.60 0.02 0.02) = 0.205%
QG2 VAL 39 - HG3 ARG+ 78 9.091% * 0.1269% (0.37 0.02 0.02) = 0.127%
QG1 VAL 84 - HG3 ARG+ 78 9.091% * 0.1044% (0.30 0.02 0.02) = 0.104%
Peak 2558 (1.44, 1.13, 28.28 ppm):
7 chemical-shift based assignments, quality = 0.849, support = 3.01, residual support = 45.3:
O HG2 ARG+ 78 - HG3 ARG+ 78 14.286% * 81.3381% (0.89 10.0 1.00 3.37 52.34) = 81.338% kept
T QB ALA 13 - HG3 ARG+ 78 14.286% * 6.1459% (0.64 1.0 10.00 0.21 0.02) = 6.146% kept
HG13 ILE 9 - HG3 ARG+ 78 14.286% * 4.2116% (0.95 1.0 1.00 0.96 2.34) = 4.212% kept
HG12 ILE 79 - HG3 ARG+ 78 14.286% * 4.1777% (0.22 1.0 1.00 4.14 63.69) = 4.178% kept
HB3 LYS+ 58 - HG3 ARG+ 78 14.286% * 4.0450% (0.99 1.0 1.00 0.89 0.15) = 4.045% kept
HG2 LYS+ 58 - HG3 ARG+ 78 14.286% * 0.0477% (0.52 1.0 1.00 0.02 0.15) = 0.048%
HG3 LYS+ 66 - HG3 ARG+ 78 14.286% * 0.0340% (0.37 1.0 1.00 0.02 0.26) = 0.034%
Peak 2559 (1.77, 1.13, 28.28 ppm):
9 chemical-shift based assignments, quality = 0.511, support = 3.1, residual support = 43.7:
O QB ARG+ 78 - HG3 ARG+ 78 11.111% * 83.1615% (0.44 10.0 3.62 52.34) = 83.162% kept
HB2 LEU 61 - HG3 ARG+ 78 11.111% * 6.7489% (0.98 1.0 0.73 1.93) = 6.749% kept
HB3 LYS+ 66 - HG3 ARG+ 78 11.111% * 3.6218% (0.86 1.0 0.45 0.26) = 3.622% kept
QB GLU- 3 - HG3 ARG+ 78 11.111% * 3.1579% (0.60 1.0 0.56 0.02) = 3.158% kept
HD2 LYS+ 20 - HG3 ARG+ 78 11.111% * 3.0345% (0.89 1.0 0.36 0.02) = 3.034% kept
QD1 LEU 71 - HG3 ARG+ 78 11.111% * 0.0976% (0.52 1.0 0.02 1.04) = 0.098%
QB LYS+ 109 - HG3 ARG+ 78 11.111% * 0.0903% (0.48 1.0 0.02 0.02) = 0.090%
HB3 LEU 71 - HG3 ARG+ 78 11.111% * 0.0463% (0.25 1.0 0.02 1.04) = 0.046%
HD2 LYS+ 34 - HG3 ARG+ 78 11.111% * 0.0413% (0.22 1.0 0.02 0.02) = 0.041%
Peak 2560 (2.74, 1.13, 28.28 ppm):
2 chemical-shift based assignments, quality = 0.822, support = 2.44, residual support = 7.34:
HB2 TYR 5 - HG3 ARG+ 78 50.000% * 58.4291% (0.95 2.38 5.59) = 58.429% kept
HG2 GLU- 36 - HG3 ARG+ 78 50.000% * 41.5709% (0.64 2.53 9.80) = 41.571% kept
Peak 2561 (3.11, 1.13, 28.28 ppm):
2 chemical-shift based assignments, quality = 0.908, support = 5.59, residual support = 16.3:
HA VAL 73 - HG3 ARG+ 78 50.000% * 94.2884% (0.95 5.81 17.22) = 94.288% kept
HB2 PHE 16 - HG3 ARG+ 78 50.000% * 5.7116% (0.17 1.94 1.59) = 5.712% kept
Peak 2562 (8.11, 5.70, 53.84 ppm):
7 chemical-shift based assignments, quality = 0.832, support = 1.49, residual support = 1.37:
HN GLU- 8 - HA ARG+ 78 14.286% * 31.5870% (0.87 1.73 3.03) = 31.587% kept
HN LYS+ 119 - HA ARG+ 78 14.286% * 26.5481% (0.97 1.31 0.56) = 26.548% kept
HN THR 2 - HA ARG+ 78 14.286% * 20.3365% (0.94 1.04 0.29) = 20.337% kept
HN LEU 71 - HA ARG+ 78 14.286% * 20.1021% (0.51 1.88 1.04) = 20.102% kept
HN GLY 25 - HA ARG+ 78 14.286% * 1.0252% (0.55 0.09 0.02) = 1.025% kept
HN THR 106 - HA ARG+ 78 14.286% * 0.3105% (0.74 0.02 0.02) = 0.310%
HN TYR 100 - HA ARG+ 78 14.286% * 0.0905% (0.22 0.02 0.02) = 0.090%
Peak 2563 (9.18, 5.70, 53.84 ppm):
1 chemical-shift based assignment, quality = 0.778, support = 6.53, residual support = 63.7:
O HN ILE 79 - HA ARG+ 78 100.000% *100.0000% (0.78 10.0 6.53 63.69) = 100.000% kept
Peak 2564 (8.80, 5.70, 53.84 ppm):
1 chemical-shift based assignment, quality = 0.812, support = 5.61, residual support = 52.3:
O HN ARG+ 78 - HA ARG+ 78 100.000% *100.0000% (0.81 10.0 5.61 52.34) = 100.000% kept
Peak 2565 (8.79, 1.75, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.559, support = 4.85, residual support = 52.3:
O HN ARG+ 78 - QB ARG+ 78 50.000% * 99.9811% (0.56 10.0 4.85 52.34) = 99.981% kept
HN ARG+ 78 - HB3 LYS+ 66 50.000% * 0.0189% (0.11 1.0 0.02 0.26) = 0.019%
Peak 2566 (9.18, 1.75, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.791, support = 5.61, residual support = 63.6:
HN ILE 79 - QB ARG+ 78 50.000% * 99.9328% (0.79 5.62 63.69) = 99.933% kept
HN ILE 79 - HB3 LYS+ 66 50.000% * 0.0672% (0.15 0.02 0.46) = 0.067%
Peak 2567 (7.38, 1.45, 28.28 ppm):
9 chemical-shift based assignments, quality = 0.48, support = 0.551, residual support = 0.511:
HN LYS+ 66 - HG2 ARG+ 78 11.111% * 25.6730% (0.82 0.43 0.26) = 25.673% kept
HD22 ASN 12 - HG2 ARG+ 78 11.111% * 21.0341% (0.34 0.86 0.46) = 21.034% kept
HN LYS+ 66 - HG13 ILE 9 11.111% * 17.9555% (0.58 0.43 0.23) = 17.956% kept
QE PHE 16 - HG2 ARG+ 78 11.111% * 16.6323% (0.37 0.62 1.59) = 16.632% kept
HD22 ASN 12 - HG13 ILE 9 11.111% * 6.2785% (0.23 0.37 0.02) = 6.278% kept
HN LYS+ 66 - HG12 ILE 79 11.111% * 6.0152% (0.15 0.55 0.46) = 6.015% kept
HD22 ASN 12 - HG12 ILE 79 11.111% * 2.3334% (0.06 0.52 0.02) = 2.333% kept
QE PHE 16 - HG13 ILE 9 11.111% * 2.1990% (0.26 0.12 0.02) = 2.199% kept
QE PHE 16 - HG12 ILE 79 11.111% * 1.8790% (0.07 0.38 0.56) = 1.879% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2568 (9.18, 1.45, 28.28 ppm):
3 chemical-shift based assignments, quality = 0.631, support = 5.6, residual support = 67.0:
HN ILE 79 - HG2 ARG+ 78 33.333% * 54.9898% (0.79 5.71 63.69) = 54.990% kept
HN ILE 79 - HG13 ILE 9 33.333% * 32.2612% (0.55 4.80 34.20) = 32.261% kept
HN ILE 79 - HG12 ILE 79 33.333% * 12.7491% (0.15 7.16 163.98) = 12.749% kept
Peak 2569 (9.46, 1.45, 28.28 ppm):
6 chemical-shift based assignments, quality = 0.702, support = 4.15, residual support = 30.0:
HN THR 10 - HG13 ILE 9 16.667% * 52.7267% (0.68 5.40 39.04) = 52.727% kept
HN THR 10 - HG2 ARG+ 78 16.667% * 33.3992% (0.97 2.39 7.24) = 33.399% kept
HN THR 10 - HG12 ILE 79 16.667% * 11.4155% (0.18 4.41 60.82) = 11.415% kept
HN LYS+ 58 - HG13 ILE 9 16.667% * 1.3152% (0.19 0.47 2.42) = 1.315% kept
HN LYS+ 58 - HG2 ARG+ 78 16.667% * 0.7071% (0.27 0.18 0.15) = 0.707%
HN LYS+ 58 - HG12 ILE 79 16.667% * 0.4364% (0.05 0.59 0.79) = 0.436%
Peak 2570 (7.37, 1.13, 28.28 ppm):
4 chemical-shift based assignments, quality = 0.585, support = 0.93, residual support = 0.925:
QE PHE 16 - HG3 ARG+ 78 25.000% * 45.4027% (0.60 1.16 1.59) = 45.403% kept
HD22 ASN 12 - HG3 ARG+ 78 25.000% * 30.5060% (0.56 0.84 0.46) = 30.506% kept
HN LYS+ 66 - HG3 ARG+ 78 25.000% * 23.8928% (0.60 0.61 0.26) = 23.893% kept
HN VAL 38 - HG3 ARG+ 78 25.000% * 0.1985% (0.15 0.02 0.02) = 0.198%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2571 (9.19, 1.13, 28.28 ppm):
1 chemical-shift based assignment, quality = 0.968, support = 5.24, residual support = 63.7:
HN ILE 79 - HG3 ARG+ 78 100.000% *100.0000% (0.97 5.24 63.69) = 100.000% kept
Peak 2572 (1.09, 0.83, 59.02 ppm):
10 chemical-shift based assignments, quality = 0.741, support = 4.35, residual support = 49.2:
T QG2 THR 10 - QG2 ILE 79 10.000% * 70.5594% (0.89 10.00 4.99 60.82) = 70.559% kept
T QG2 THR 10 - QG2 ILE 9 10.000% * 13.7943% (0.17 10.00 4.00 39.04) = 13.794% kept
QG2 THR 11 - QG2 ILE 79 10.000% * 6.2559% (0.72 1.00 2.17 4.75) = 6.256% kept
QB ALA 81 - QG2 ILE 79 10.000% * 3.9097% (0.36 1.00 2.76 15.19) = 3.910% kept
HG3 LYS+ 32 - QG2 ILE 79 10.000% * 2.5916% (0.89 1.00 0.73 0.12) = 2.592% kept
HG3 LYS+ 20 - QG2 ILE 79 10.000% * 1.6578% (0.61 1.00 0.68 0.02) = 1.658% kept
QB ALA 81 - QG2 ILE 9 10.000% * 0.4317% (0.07 1.00 1.56 6.00) = 0.432%
QG2 THR 11 - QG2 ILE 9 10.000% * 0.4233% (0.14 1.00 0.75 1.08) = 0.423%
HG3 LYS+ 20 - QG2 ILE 9 10.000% * 0.3624% (0.12 1.00 0.76 6.69) = 0.362%
HG3 LYS+ 32 - QG2 ILE 9 10.000% * 0.0139% (0.17 1.00 0.02 0.34) = 0.014%
Peak 2573 (1.08, 2.02, 39.28 ppm):
14 chemical-shift based assignments, quality = 0.689, support = 4.89, residual support = 43.2:
T QG2 THR 10 - HB ILE 79 7.143% * 55.0342% (0.95 10.00 6.32 60.82) = 55.034% kept
T QG2 THR 10 - HB ILE 9 7.143% * 21.0956% (0.36 10.00 4.27 39.04) = 21.096% kept
T QG2 THR 11 - HB ILE 79 7.143% * 16.0093% (0.28 10.00 2.54 4.75) = 16.009% kept
QB ALA 81 - HB ILE 79 7.143% * 4.9925% (0.86 1.00 2.00 15.19) = 4.993% kept
T HG3 LYS+ 20 - HB ILE 79 7.143% * 1.1129% (0.20 10.00 0.20 0.02) = 1.113% kept
HG3 LYS+ 32 - HB ILE 79 7.143% * 0.5837% (0.48 1.00 0.42 0.12) = 0.584%
QB ALA 81 - HB ILE 9 7.143% * 0.3532% (0.33 1.00 0.37 6.00) = 0.353%
QD2 LEU 71 - HB ILE 79 7.143% * 0.2972% (0.34 1.00 0.30 0.27) = 0.297%
HB3 LEU 50 - HB ILE 9 7.143% * 0.2955% (0.13 1.00 0.79 0.53) = 0.296%
QD2 LEU 71 - HB ILE 9 7.143% * 0.0905% (0.13 1.00 0.24 0.02) = 0.090%
T QG2 THR 11 - HB ILE 9 7.143% * 0.0614% (0.11 10.00 0.02 1.08) = 0.061%
T HG3 LYS+ 20 - HB ILE 9 7.143% * 0.0437% (0.08 10.00 0.02 6.69) = 0.044%
HB3 LEU 50 - HB ILE 79 7.143% * 0.0196% (0.34 1.00 0.02 4.27) = 0.020%
HG3 LYS+ 32 - HB ILE 9 7.143% * 0.0107% (0.19 1.00 0.02 0.34) = 0.011%
Peak 2574 (1.47, 0.83, 59.02 ppm):
12 chemical-shift based assignments, quality = 0.659, support = 3.38, residual support = 71.4:
O T HG12 ILE 79 - QG2 ILE 79 8.333% * 32.1945% (0.94 10.0 10.00 5.28 163.98) = 32.194% kept
T HB3 LYS+ 58 - QG2 ILE 79 8.333% * 22.8959% (0.93 1.0 10.00 1.44 0.79) = 22.896% kept
T HG2 ARG+ 78 - QG2 ILE 79 8.333% * 15.7056% (0.46 1.0 10.00 4.27 63.69) = 15.706% kept
T HG13 ILE 9 - QG2 ILE 79 8.333% * 12.1098% (0.36 1.0 10.00 2.14 34.20) = 12.110% kept
T HG12 ILE 79 - QG2 ILE 9 8.333% * 6.2940% (0.18 1.0 10.00 2.48 34.20) = 6.294% kept
T HB3 LYS+ 58 - QG2 ILE 9 8.333% * 5.6859% (0.18 1.0 10.00 1.83 2.42) = 5.686% kept
T HG2 ARG+ 78 - QG2 ILE 9 8.333% * 2.7176% (0.09 1.0 10.00 1.77 2.34) = 2.718% kept
O T HG13 ILE 9 - QG2 ILE 9 8.333% * 2.3675% (0.07 10.0 10.00 4.73 80.53) = 2.367% kept
HB2 LYS+ 21 - QG2 ILE 79 8.333% * 0.0196% (0.57 1.0 1.00 0.02 0.02) = 0.020%
QG LYS+ 33 - QG2 ILE 79 8.333% * 0.0050% (0.15 1.0 1.00 0.02 0.02) = 0.005%
HB2 LYS+ 21 - QG2 ILE 9 8.333% * 0.0038% (0.11 1.0 1.00 0.02 0.96) = 0.004%
QG LYS+ 33 - QG2 ILE 9 8.333% * 0.0010% (0.03 1.0 1.00 0.02 0.02) = 0.001%
Peak 2575 (2.02, 0.83, 59.02 ppm):
28 chemical-shift based assignments, quality = 0.61, support = 4.04, residual support = 96.1:
O T HB ILE 79 - QG2 ILE 79 3.571% * 49.0340% (0.87 10.0 10.00 5.84 163.98) = 49.034% kept
T HB ILE 9 - QG2 ILE 79 3.571% * 16.6933% (0.61 1.0 10.00 0.97 34.20) = 16.693% kept
T HB ILE 79 - QG2 ILE 9 3.571% * 9.5861% (0.17 1.0 10.00 3.40 34.20) = 9.586% kept
T QB MET 18 - QG2 ILE 9 3.571% * 8.3152% (0.15 1.0 10.00 2.08 13.95) = 8.315% kept
O T HB ILE 9 - QG2 ILE 9 3.571% * 6.7178% (0.12 10.0 10.00 5.25 80.53) = 6.718% kept
HG3 MET 46 - QG2 ILE 79 3.571% * 5.0893% (0.82 1.0 1.00 2.21 2.57) = 5.089% kept
T HB3 MET 26 - QG2 ILE 9 3.571% * 2.7574% (0.05 1.0 10.00 1.91 1.75) = 2.757% kept
HG3 MET 46 - QG2 ILE 9 3.571% * 0.8489% (0.16 1.0 1.00 1.88 3.12) = 0.849%
T QB MET 18 - QG2 ILE 79 3.571% * 0.4253% (0.76 1.0 10.00 0.02 0.15) = 0.425%
T HB3 MET 26 - QG2 ILE 79 3.571% * 0.1477% (0.26 1.0 10.00 0.02 0.02) = 0.148%
HG3 GLU- 60 - QG2 ILE 79 3.571% * 0.0521% (0.93 1.0 1.00 0.02 0.02) = 0.052%
QB LYS+ 99 - QG2 ILE 79 3.571% * 0.0490% (0.87 1.0 1.00 0.02 0.02) = 0.049%
HB VAL 114 - QG2 ILE 79 3.571% * 0.0461% (0.82 1.0 1.00 0.02 0.02) = 0.046%
HB3 LYS+ 34 - QG2 ILE 79 3.571% * 0.0425% (0.76 1.0 1.00 0.02 0.02) = 0.043%
HB VAL 97 - QG2 ILE 79 3.571% * 0.0344% (0.61 1.0 1.00 0.02 0.02) = 0.034%
QG MET 96 - QG2 ILE 79 3.571% * 0.0301% (0.54 1.0 1.00 0.02 0.02) = 0.030%
QG MET 102 - QG2 ILE 79 3.571% * 0.0279% (0.50 1.0 1.00 0.02 0.02) = 0.028%
HG3 GLN 49 - QG2 ILE 79 3.571% * 0.0199% (0.36 1.0 1.00 0.02 1.82) = 0.020%
HB2 GLU- 19 - QG2 ILE 79 3.571% * 0.0199% (0.36 1.0 1.00 0.02 0.02) = 0.020%
HG3 GLU- 60 - QG2 ILE 9 3.571% * 0.0102% (0.18 1.0 1.00 0.02 0.82) = 0.010%
QB LYS+ 99 - QG2 ILE 9 3.571% * 0.0096% (0.17 1.0 1.00 0.02 0.02) = 0.010%
HB VAL 114 - QG2 ILE 9 3.571% * 0.0090% (0.16 1.0 1.00 0.02 0.02) = 0.009%
HB3 LYS+ 34 - QG2 ILE 9 3.571% * 0.0083% (0.15 1.0 1.00 0.02 0.02) = 0.008%
HB VAL 97 - QG2 ILE 9 3.571% * 0.0067% (0.12 1.0 1.00 0.02 0.02) = 0.007%
QG MET 96 - QG2 ILE 9 3.571% * 0.0059% (0.10 1.0 1.00 0.02 0.02) = 0.006%
QG MET 102 - QG2 ILE 9 3.571% * 0.0055% (0.10 1.0 1.00 0.02 0.02) = 0.005%
HG3 GLN 49 - QG2 ILE 9 3.571% * 0.0039% (0.07 1.0 1.00 0.02 0.02) = 0.004%
HB2 GLU- 19 - QG2 ILE 9 3.571% * 0.0039% (0.07 1.0 1.00 0.02 0.13) = 0.004%
Peak 2576 (1.82, 0.83, 59.02 ppm):
16 chemical-shift based assignments, quality = 0.62, support = 2.23, residual support = 2.52:
T HB3 MET 46 - QG2 ILE 79 6.250% * 57.7851% (0.85 10.00 2.61 2.57) = 57.785% kept
T HB VAL 82 - QG2 ILE 79 6.250% * 12.2887% (0.19 10.00 1.93 1.83) = 12.289% kept
T HB3 MET 46 - QG2 ILE 9 6.250% * 11.2969% (0.17 10.00 3.26 3.12) = 11.297% kept
T HB2 LEU 50 - QG2 ILE 79 6.250% * 9.7988% (0.69 10.00 0.42 4.27) = 9.799% kept
T HB2 LEU 50 - QG2 ILE 9 6.250% * 3.9543% (0.13 10.00 0.86 0.53) = 3.954% kept
HG2 LYS+ 32 - QG2 ILE 79 6.250% * 1.9257% (0.79 1.00 0.72 0.12) = 1.926% kept
T HB VAL 82 - QG2 ILE 9 6.250% * 1.8491% (0.04 10.00 1.48 0.66) = 1.849% kept
QB LYS+ 32 - QG2 ILE 79 6.250% * 0.5088% (0.19 1.00 0.80 0.12) = 0.509%
HB2 LEU 35 - QG2 ILE 9 6.250% * 0.1884% (0.18 1.00 0.30 0.02) = 0.188%
HG LEU 35 - QG2 ILE 9 6.250% * 0.1864% (0.18 1.00 0.30 0.02) = 0.186%
HG2 LYS+ 32 - QG2 ILE 9 6.250% * 0.0741% (0.15 1.00 0.14 0.34) = 0.074%
HB2 LEU 35 - QG2 ILE 79 6.250% * 0.0639% (0.94 1.00 0.02 0.02) = 0.064%
HG LEU 35 - QG2 ILE 79 6.250% * 0.0639% (0.94 1.00 0.02 0.02) = 0.064%
HG3 PRO 17 - QG2 ILE 79 6.250% * 0.0113% (0.17 1.00 0.02 0.02) = 0.011%
QB LYS+ 32 - QG2 ILE 9 6.250% * 0.0025% (0.04 1.00 0.02 0.34) = 0.002%
HG3 PRO 17 - QG2 ILE 9 6.250% * 0.0022% (0.03 1.00 0.02 0.45) = 0.002%
Peak 2577 (4.85, 0.83, 59.02 ppm):
10 chemical-shift based assignments, quality = 0.79, support = 5.15, residual support = 131.0:
O T HA ILE 79 - QG2 ILE 79 10.000% * 73.4378% (0.94 10.0 10.00 6.22 163.98) = 73.438% kept
T HA ILE 79 - QG2 ILE 9 10.000% * 14.3570% (0.18 1.0 10.00 2.15 34.20) = 14.357% kept
HA THR 10 - QG2 ILE 79 10.000% * 7.9421% (0.85 1.0 1.00 2.39 60.82) = 7.942% kept
HA THR 10 - QG2 ILE 9 10.000% * 2.2172% (0.17 1.0 1.00 3.41 39.04) = 2.217% kept
HA ASN 12 - QG2 ILE 79 10.000% * 1.0664% (0.42 1.0 1.00 0.64 0.02) = 1.066% kept
HA ASP- 83 - QG2 ILE 79 10.000% * 0.7030% (0.54 1.0 1.00 0.34 0.02) = 0.703%
HA ASP- 83 - QG2 ILE 9 10.000% * 0.1905% (0.10 1.0 1.00 0.46 0.02) = 0.190%
HA ASP- 54 - QG2 ILE 79 10.000% * 0.0664% (0.85 1.0 1.00 0.02 0.02) = 0.066%
HA ASP- 54 - QG2 ILE 9 10.000% * 0.0130% (0.17 1.0 1.00 0.02 0.02) = 0.013%
HA ASN 12 - QG2 ILE 9 10.000% * 0.0065% (0.08 1.0 1.00 0.02 0.02) = 0.006%
Peak 2578 (5.22, 0.83, 59.02 ppm):
6 chemical-shift based assignments, quality = 0.534, support = 2.81, residual support = 12.0:
T HA ALA 81 - QG2 ILE 79 16.667% * 70.5048% (0.57 10.00 3.24 15.19) = 70.505% kept
T HA ALA 81 - QG2 ILE 9 16.667% * 13.7836% (0.11 10.00 2.14 6.00) = 13.784% kept
HA LEU 50 - QG2 ILE 79 16.667% * 11.2629% (0.94 1.00 1.94 4.27) = 11.263% kept
T HA LEU 50 - QG2 ILE 9 16.667% * 4.0197% (0.18 10.00 0.35 0.53) = 4.020% kept
T HA TYR 22 - QG2 ILE 79 16.667% * 0.3588% (0.29 10.00 0.02 0.31) = 0.359%
T HA TYR 22 - QG2 ILE 9 16.667% * 0.0701% (0.06 10.00 0.02 13.20) = 0.070%
Peak 2579 (5.52, 0.83, 59.02 ppm):
2 chemical-shift based assignments, quality = 0.686, support = 2.55, residual support = 41.8:
T HA ILE 9 - QG2 ILE 79 50.000% * 83.6471% (0.79 1.0 10.00 2.04 34.20) = 83.647% kept
O T HA ILE 9 - QG2 ILE 9 50.000% * 16.3529% (0.15 10.0 10.00 5.15 80.53) = 16.353% kept
Peak 2582 (4.85, 2.02, 39.28 ppm):
10 chemical-shift based assignments, quality = 0.813, support = 5.2, residual support = 120.1:
O T HA ILE 79 - HB ILE 79 10.000% * 68.0438% (0.93 10.0 10.00 6.62 163.98) = 68.044% kept
T HA ASN 12 - HB ILE 79 10.000% * 14.9083% (0.42 1.0 10.00 0.97 0.02) = 14.908% kept
HA THR 10 - HB ILE 79 10.000% * 9.9488% (0.84 1.0 1.00 3.23 60.82) = 9.949% kept
HA THR 10 - HB ILE 9 10.000% * 6.3980% (0.50 1.0 1.00 3.48 39.04) = 6.398% kept
T HA ILE 79 - HB ILE 9 10.000% * 0.4068% (0.56 1.0 10.00 0.02 34.20) = 0.407%
HA ASP- 83 - HB ILE 79 10.000% * 0.1543% (0.53 1.0 1.00 0.08 0.02) = 0.154%
HA ASP- 54 - HB ILE 79 10.000% * 0.0616% (0.84 1.0 1.00 0.02 0.02) = 0.062%
HA ASP- 54 - HB ILE 9 10.000% * 0.0368% (0.50 1.0 1.00 0.02 0.02) = 0.037%
HA ASP- 83 - HB ILE 9 10.000% * 0.0232% (0.32 1.0 1.00 0.02 0.02) = 0.023%
HA ASN 12 - HB ILE 9 10.000% * 0.0184% (0.25 1.0 1.00 0.02 0.02) = 0.018%
Peak 2583 (2.03, 1.47, 27.95 ppm):
36 chemical-shift based assignments, quality = 0.645, support = 4.78, residual support = 126.7:
O T HB ILE 79 - HG12 ILE 79 2.778% * 68.8891% (0.86 10.0 10.00 5.57 163.98) = 68.889% kept
T HB ILE 79 - HG13 ILE 9 2.778% * 18.0283% (0.23 1.0 10.00 2.37 34.20) = 18.028% kept
T HB ILE 79 - HG2 ARG+ 78 2.778% * 6.5882% (0.08 1.0 10.00 4.92 63.69) = 6.588% kept
O T HB ILE 9 - HG13 ILE 9 2.778% * 3.9782% (0.05 10.0 10.00 4.49 80.53) = 3.978% kept
QB MET 18 - HG13 ILE 9 2.778% * 1.2421% (0.25 1.0 1.00 1.26 13.95) = 1.242% kept
T HB ILE 9 - HG2 ARG+ 78 2.778% * 0.3131% (0.02 1.0 10.00 0.43 2.34) = 0.313%
T HB ILE 9 - HG12 ILE 79 2.778% * 0.1520% (0.19 1.0 10.00 0.02 34.20) = 0.152%
HG3 GLU- 60 - HG13 ILE 9 2.778% * 0.1047% (0.14 1.0 1.00 0.18 0.82) = 0.105%
HB VAL 97 - HG12 ILE 79 2.778% * 0.0766% (0.96 1.0 1.00 0.02 0.02) = 0.077%
QG MET 96 - HG12 ILE 79 2.778% * 0.0753% (0.94 1.0 1.00 0.02 0.02) = 0.075%
QB MET 18 - HG12 ILE 79 2.778% * 0.0753% (0.94 1.0 1.00 0.02 0.15) = 0.075%
HB VAL 114 - HG12 ILE 79 2.778% * 0.0727% (0.91 1.0 1.00 0.02 0.02) = 0.073%
QB LYS+ 99 - HG12 ILE 79 2.778% * 0.0689% (0.86 1.0 1.00 0.02 0.02) = 0.069%
HG3 GLN 49 - HG12 ILE 79 2.778% * 0.0666% (0.83 1.0 1.00 0.02 1.82) = 0.067%
HG3 GLU- 60 - HG12 ILE 79 2.778% * 0.0435% (0.54 1.0 1.00 0.02 0.02) = 0.043%
HG3 MET 46 - HG12 ILE 79 2.778% * 0.0288% (0.36 1.0 1.00 0.02 2.57) = 0.029%
HB3 LYS+ 34 - HG12 ILE 79 2.778% * 0.0237% (0.30 1.0 1.00 0.02 0.02) = 0.024%
HB VAL 97 - HG13 ILE 9 2.778% * 0.0201% (0.25 1.0 1.00 0.02 0.02) = 0.020%
QG MET 96 - HG13 ILE 9 2.778% * 0.0197% (0.25 1.0 1.00 0.02 0.02) = 0.020%
HB VAL 114 - HG13 ILE 9 2.778% * 0.0190% (0.24 1.0 1.00 0.02 0.02) = 0.019%
QB LYS+ 99 - HG13 ILE 9 2.778% * 0.0180% (0.23 1.0 1.00 0.02 0.02) = 0.018%
HG3 GLN 49 - HG13 ILE 9 2.778% * 0.0174% (0.22 1.0 1.00 0.02 0.02) = 0.017%
HB2 GLN 56 - HG12 ILE 79 2.778% * 0.0104% (0.13 1.0 1.00 0.02 0.02) = 0.010%
HG3 MET 46 - HG13 ILE 9 2.778% * 0.0075% (0.09 1.0 1.00 0.02 3.12) = 0.008%
HB VAL 97 - HG2 ARG+ 78 2.778% * 0.0073% (0.09 1.0 1.00 0.02 0.02) = 0.007%
QB MET 18 - HG2 ARG+ 78 2.778% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.007%
QG MET 96 - HG2 ARG+ 78 2.778% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.007%
HB VAL 114 - HG2 ARG+ 78 2.778% * 0.0069% (0.09 1.0 1.00 0.02 0.02) = 0.007%
QB LYS+ 99 - HG2 ARG+ 78 2.778% * 0.0066% (0.08 1.0 1.00 0.02 0.02) = 0.007%
HG3 GLN 49 - HG2 ARG+ 78 2.778% * 0.0064% (0.08 1.0 1.00 0.02 0.02) = 0.006%
HB3 LYS+ 34 - HG13 ILE 9 2.778% * 0.0062% (0.08 1.0 1.00 0.02 0.02) = 0.006%
HG3 GLU- 60 - HG2 ARG+ 78 2.778% * 0.0042% (0.05 1.0 1.00 0.02 3.45) = 0.004%
HG3 MET 46 - HG2 ARG+ 78 2.778% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.003%
HB2 GLN 56 - HG13 ILE 9 2.778% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003%
HB3 LYS+ 34 - HG2 ARG+ 78 2.778% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.002%
HB2 GLN 56 - HG2 ARG+ 78 2.778% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.001%
Peak 2584 (0.84, 1.47, 27.95 ppm):
36 chemical-shift based assignments, quality = 0.727, support = 3.43, residual support = 70.8:
T QG2 ILE 9 - HG12 ILE 79 2.778% * 25.8535% (0.96 1.0 10.00 2.48 34.20) = 25.853% kept
O T QG2 ILE 79 - HG12 ILE 79 2.778% * 22.4260% (0.83 10.0 10.00 5.28 163.98) = 22.426% kept
T QD1 ILE 9 - HG12 ILE 79 2.778% * 21.4659% (0.94 1.0 10.00 1.69 34.20) = 21.466% kept
O T QG2 ILE 9 - HG13 ILE 9 2.778% * 6.7659% (0.25 10.0 10.00 4.73 80.53) = 6.766% kept
O T QD1 ILE 9 - HG13 ILE 9 2.778% * 6.6319% (0.25 10.0 10.00 4.60 80.53) = 6.632% kept
T QG2 ILE 79 - HG13 ILE 9 2.778% * 5.8689% (0.22 1.0 10.00 2.14 34.20) = 5.869% kept
QG2 THR 10 - HG12 ILE 79 2.778% * 5.3612% (0.69 1.0 1.00 5.79 60.82) = 5.361% kept
T QG2 ILE 9 - HG2 ARG+ 78 2.778% * 2.1883% (0.09 1.0 10.00 1.77 2.34) = 2.188% kept
T QG2 ILE 79 - HG2 ARG+ 78 2.778% * 2.1447% (0.08 1.0 10.00 4.27 63.69) = 2.145% kept
QG2 THR 10 - HG13 ILE 9 2.778% * 1.0650% (0.18 1.0 1.00 4.39 39.04) = 1.065% kept
QG1 VAL 84 - HG12 ILE 79 2.778% * 0.0258% (0.96 1.0 1.00 0.02 0.02) = 0.026%
QG2 VAL 39 - HG12 ILE 79 2.778% * 0.0258% (0.96 1.0 1.00 0.02 0.02) = 0.026%
T QD1 ILE 9 - HG2 ARG+ 78 2.778% * 0.0242% (0.09 1.0 10.00 0.02 2.34) = 0.024%
QG2 VAL 84 - HG12 ILE 79 2.778% * 0.0232% (0.86 1.0 1.00 0.02 0.02) = 0.023%
QD1 LEU 68 - HG12 ILE 79 2.778% * 0.0207% (0.77 1.0 1.00 0.02 0.02) = 0.021%
HG LEU 71 - HG12 ILE 79 2.778% * 0.0188% (0.70 1.0 1.00 0.02 0.27) = 0.019%
QD2 LEU 37 - HG12 ILE 79 2.778% * 0.0188% (0.70 1.0 1.00 0.02 0.02) = 0.019%
QD1 LEU 50 - HG12 ILE 79 2.778% * 0.0106% (0.40 1.0 1.00 0.02 4.27) = 0.011%
QG2 VAL 39 - HG13 ILE 9 2.778% * 0.0068% (0.25 1.0 1.00 0.02 0.02) = 0.007%
QG1 VAL 84 - HG13 ILE 9 2.778% * 0.0068% (0.25 1.0 1.00 0.02 0.10) = 0.007%
QG2 VAL 84 - HG13 ILE 9 2.778% * 0.0061% (0.23 1.0 1.00 0.02 0.10) = 0.006%
QD1 LEU 7 - HG12 ILE 79 2.778% * 0.0058% (0.21 1.0 1.00 0.02 0.11) = 0.006%
QD1 LEU 68 - HG13 ILE 9 2.778% * 0.0054% (0.20 1.0 1.00 0.02 0.02) = 0.005%
HG LEU 71 - HG13 ILE 9 2.778% * 0.0049% (0.18 1.0 1.00 0.02 0.02) = 0.005%
QD2 LEU 37 - HG13 ILE 9 2.778% * 0.0049% (0.18 1.0 1.00 0.02 0.02) = 0.005%
QD1 LEU 50 - HG13 ILE 9 2.778% * 0.0028% (0.10 1.0 1.00 0.02 0.53) = 0.003%
QG2 VAL 39 - HG2 ARG+ 78 2.778% * 0.0025% (0.09 1.0 1.00 0.02 0.02) = 0.002%
QG1 VAL 84 - HG2 ARG+ 78 2.778% * 0.0025% (0.09 1.0 1.00 0.02 0.02) = 0.002%
QG2 VAL 84 - HG2 ARG+ 78 2.778% * 0.0022% (0.08 1.0 1.00 0.02 0.02) = 0.002%
QD1 LEU 68 - HG2 ARG+ 78 2.778% * 0.0020% (0.07 1.0 1.00 0.02 0.02) = 0.002%
HG LEU 71 - HG2 ARG+ 78 2.778% * 0.0018% (0.07 1.0 1.00 0.02 1.04) = 0.002%
QD2 LEU 37 - HG2 ARG+ 78 2.778% * 0.0018% (0.07 1.0 1.00 0.02 0.02) = 0.002%
QG2 THR 10 - HG2 ARG+ 78 2.778% * 0.0018% (0.07 1.0 1.00 0.02 7.24) = 0.002%
QD1 LEU 7 - HG13 ILE 9 2.778% * 0.0015% (0.06 1.0 1.00 0.02 1.38) = 0.002%
QD1 LEU 50 - HG2 ARG+ 78 2.778% * 0.0010% (0.04 1.0 1.00 0.02 6.13) = 0.001%
QD1 LEU 7 - HG2 ARG+ 78 2.778% * 0.0006% (0.02 1.0 1.00 0.02 1.04) = 0.001%
Peak 2585 (0.72, 1.47, 27.95 ppm):
24 chemical-shift based assignments, quality = 0.546, support = 4.77, residual support = 117.7:
O T QD1 ILE 79 - HG12 ILE 79 4.167% * 62.3807% (0.73 10.0 10.00 5.59 163.98) = 62.381% kept
T QD1 ILE 79 - HG13 ILE 9 4.167% * 16.3251% (0.19 1.0 10.00 2.62 34.20) = 16.325% kept
QG2 THR 10 - HG12 ILE 79 4.167% * 8.6462% (0.35 1.0 1.00 5.79 60.82) = 8.646% kept
T QD1 ILE 79 - HG2 ARG+ 78 4.167% * 5.9657% (0.07 1.0 10.00 4.54 63.69) = 5.966% kept
QG2 THR 10 - HG13 ILE 9 4.167% * 1.7176% (0.09 1.0 1.00 4.39 39.04) = 1.718% kept
QD1 LEU 57 - HG12 ILE 79 4.167% * 1.3807% (0.73 1.0 1.00 0.44 0.02) = 1.381% kept
QG2 VAL 73 - HG12 ILE 79 4.167% * 1.3557% (0.70 1.0 1.00 0.46 5.83) = 1.356% kept
QD1 LEU 57 - HG13 ILE 9 4.167% * 0.7810% (0.19 1.0 1.00 0.96 0.22) = 0.781%
QG2 VAL 4 - HG12 ILE 79 4.167% * 0.5754% (0.73 1.0 1.00 0.18 0.02) = 0.575%
QG1 VAL 82 - HG12 ILE 79 4.167% * 0.4293% (0.30 1.0 1.00 0.34 1.83) = 0.429%
QG2 ILE 48 - HG12 ILE 79 4.167% * 0.2542% (0.33 1.0 1.00 0.18 0.02) = 0.254%
QG2 VAL 73 - HG13 ILE 9 4.167% * 0.0871% (0.18 1.0 1.00 0.11 0.02) = 0.087%
QD2 LEU 35 - HG12 ILE 79 4.167% * 0.0336% (0.40 1.0 1.00 0.02 0.02) = 0.034%
QG2 VAL 4 - HG13 ILE 9 4.167% * 0.0163% (0.19 1.0 1.00 0.02 0.02) = 0.016%
QD2 LEU 35 - HG13 ILE 9 4.167% * 0.0088% (0.10 1.0 1.00 0.02 0.02) = 0.009%
QG2 ILE 48 - HG13 ILE 9 4.167% * 0.0073% (0.09 1.0 1.00 0.02 0.02) = 0.007%
QG1 VAL 82 - HG13 ILE 9 4.167% * 0.0066% (0.08 1.0 1.00 0.02 0.66) = 0.007%
QD1 LEU 57 - HG2 ARG+ 78 4.167% * 0.0060% (0.07 1.0 1.00 0.02 0.02) = 0.006%
QG2 VAL 4 - HG2 ARG+ 78 4.167% * 0.0060% (0.07 1.0 1.00 0.02 0.02) = 0.006%
QG2 VAL 73 - HG2 ARG+ 78 4.167% * 0.0057% (0.07 1.0 1.00 0.02 17.22) = 0.006%
QD2 LEU 35 - HG2 ARG+ 78 4.167% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.003%
QG2 THR 10 - HG2 ARG+ 78 4.167% * 0.0029% (0.03 1.0 1.00 0.02 7.24) = 0.003%
QG2 ILE 48 - HG2 ARG+ 78 4.167% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003%
QG1 VAL 82 - HG2 ARG+ 78 4.167% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.002%
Peak 2586 (4.86, 0.71, 53.84 ppm):
5 chemical-shift based assignments, quality = 0.921, support = 6.36, residual support = 157.2:
T HA ILE 79 - QD1 ILE 79 20.000% * 94.1215% (0.95 10.00 6.69 163.98) = 94.121% kept
HA THR 10 - QD1 ILE 79 20.000% * 4.6627% (0.65 1.00 1.45 60.82) = 4.663% kept
HA ASN 12 - QD1 ILE 79 20.000% * 0.7605% (0.22 1.00 0.69 0.02) = 0.761%
HA ASP- 83 - QD1 ILE 79 20.000% * 0.3559% (0.84 1.00 0.09 0.02) = 0.356%
HA ASP- 54 - QD1 ILE 79 20.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.099%
Peak 2587 (5.21, 0.71, 53.84 ppm):
2 chemical-shift based assignments, quality = 0.577, support = 2.7, residual support = 5.88:
HA LEU 50 - QD1 ILE 79 50.000% * 85.1818% (0.65 2.85 4.27) = 85.182% kept
HA ALA 81 - QD1 ILE 79 50.000% * 14.8182% (0.18 1.83 15.19) = 14.818% kept
Peak 2588 (4.87, 1.28, 27.95 ppm):
5 chemical-shift based assignments, quality = 0.463, support = 6.3, residual support = 162.2:
O T HA ILE 79 - HG13 ILE 79 20.000% * 98.4716% (0.47 10.0 10.00 6.39 163.98) = 98.472% kept
HA THR 10 - HG13 ILE 79 20.000% * 1.1379% (0.19 1.0 1.00 0.57 60.82) = 1.138% kept
HA ASP- 83 - HG13 ILE 79 20.000% * 0.1952% (0.93 1.0 1.00 0.02 0.02) = 0.195%
HA ASP- 54 - HG13 ILE 79 20.000% * 0.1390% (0.66 1.0 1.00 0.02 0.02) = 0.139%
HA GLU- 60 - HG13 ILE 79 20.000% * 0.0562% (0.27 1.0 1.00 0.02 0.02) = 0.056%
Peak 2589 (4.86, 1.47, 27.95 ppm):
12 chemical-shift based assignments, quality = 0.595, support = 5.02, residual support = 134.5:
O T HA ILE 79 - HG12 ILE 79 8.333% * 74.8164% (0.73 10.0 10.00 5.88 163.98) = 74.816% kept
T HA ILE 79 - HG13 ILE 9 8.333% * 11.9087% (0.19 1.0 10.00 1.22 34.20) = 11.909% kept
T HA ILE 79 - HG2 ARG+ 78 8.333% * 7.1550% (0.07 1.0 10.00 4.52 63.69) = 7.155% kept
HA THR 10 - HG12 ILE 79 8.333% * 4.0090% (0.40 1.0 1.00 1.99 60.82) = 4.009% kept
HA THR 10 - HG13 ILE 9 8.333% * 1.8541% (0.10 1.0 1.00 3.52 39.04) = 1.854% kept
HA ASP- 83 - HG12 ILE 79 8.333% * 0.0960% (0.94 1.0 1.00 0.02 0.02) = 0.096%
HA ASP- 54 - HG12 ILE 79 8.333% * 0.0904% (0.89 1.0 1.00 0.02 0.02) = 0.090%
HA ASP- 83 - HG13 ILE 9 8.333% * 0.0251% (0.25 1.0 1.00 0.02 0.02) = 0.025%
HA ASP- 54 - HG13 ILE 9 8.333% * 0.0237% (0.23 1.0 1.00 0.02 0.02) = 0.024%
HA ASP- 83 - HG2 ARG+ 78 8.333% * 0.0092% (0.09 1.0 1.00 0.02 0.02) = 0.009%
HA ASP- 54 - HG2 ARG+ 78 8.333% * 0.0086% (0.08 1.0 1.00 0.02 0.02) = 0.009%
HA THR 10 - HG2 ARG+ 78 8.333% * 0.0038% (0.04 1.0 1.00 0.02 7.24) = 0.004%
Peak 2590 (5.68, 1.47, 27.95 ppm):
3 chemical-shift based assignments, quality = 0.385, support = 4.95, residual support = 53.7:
T HA ARG+ 78 - HG12 ILE 79 33.333% * 77.7346% (0.47 1.0 10.00 5.69 63.69) = 77.735% kept
T HA ARG+ 78 - HG13 ILE 9 33.333% * 14.8313% (0.12 1.0 10.00 1.46 2.34) = 14.831% kept
O T HA ARG+ 78 - HG2 ARG+ 78 33.333% * 7.4341% (0.04 10.0 10.00 4.26 52.34) = 7.434% kept
Peak 2591 (9.21, 0.83, 59.02 ppm):
4 chemical-shift based assignments, quality = 0.219, support = 7.14, residual support = 97.3:
HN ILE 79 - QG2 ILE 79 25.000% * 49.0748% (0.26 7.30 163.98) = 49.075% kept
HN HIS 80 - QG2 ILE 79 25.000% * 40.5549% (0.21 7.54 35.35) = 40.555% kept
HN ILE 79 - QG2 ILE 9 25.000% * 7.2720% (0.05 5.54 34.20) = 7.272% kept
HN HIS 80 - QG2 ILE 9 25.000% * 3.0983% (0.04 2.95 0.88) = 3.098% kept
Peak 2592 (8.68, 0.83, 59.02 ppm):
8 chemical-shift based assignments, quality = 0.461, support = 4.66, residual support = 10.5:
HN ALA 81 - QG2 ILE 79 12.500% * 65.5708% (0.46 6.18 15.19) = 65.571% kept
HN SER 67 - QG2 ILE 79 12.500% * 20.0290% (0.72 1.20 0.29) = 20.029% kept
HN ALA 81 - QG2 ILE 9 12.500% * 7.8663% (0.09 3.79 6.00) = 7.866% kept
HN SER 67 - QG2 ILE 9 12.500% * 4.6438% (0.14 1.43 0.21) = 4.644% kept
HN VAL 84 - QG2 ILE 9 12.500% * 1.1436% (0.08 0.65 0.10) = 1.144% kept
HN VAL 84 - QG2 ILE 79 12.500% * 0.6759% (0.39 0.08 0.02) = 0.676%
HN THR 85 - QG2 ILE 79 12.500% * 0.0590% (0.13 0.02 0.02) = 0.059%
HN THR 85 - QG2 ILE 9 12.500% * 0.0115% (0.03 0.02 0.02) = 0.012%
Peak 2593 (9.47, 0.83, 59.02 ppm):
4 chemical-shift based assignments, quality = 0.769, support = 4.32, residual support = 52.1:
HN THR 10 - QG2 ILE 79 25.000% * 75.8326% (0.94 4.63 60.82) = 75.833% kept
HN THR 10 - QG2 ILE 9 25.000% * 15.0966% (0.18 4.72 39.04) = 15.097% kept
HN LYS+ 58 - QG2 ILE 79 25.000% * 6.7784% (0.42 0.92 0.79) = 6.778% kept
HN LYS+ 58 - QG2 ILE 9 25.000% * 2.2924% (0.08 1.58 2.42) = 2.292% kept
Peak 2594 (9.21, 2.02, 39.28 ppm):
4 chemical-shift based assignments, quality = 0.237, support = 6.89, residual support = 121.8:
O HN ILE 79 - HB ILE 79 25.000% * 68.0825% (0.26 10.0 7.36 163.98) = 68.083% kept
HN HIS 80 - HB ILE 79 25.000% * 18.9505% (0.21 1.0 6.95 35.35) = 18.951% kept
HN ILE 79 - HB ILE 9 25.000% * 10.1544% (0.16 1.0 4.99 34.20) = 10.154% kept
HN HIS 80 - HB ILE 9 25.000% * 2.8126% (0.13 1.0 1.73 0.88) = 2.813% kept
Peak 2595 (9.47, 2.02, 39.28 ppm):
4 chemical-shift based assignments, quality = 0.781, support = 5.74, residual support = 50.9:
HN THR 10 - HB ILE 79 25.000% * 61.9351% (0.93 6.18 60.82) = 61.935% kept
HN THR 10 - HB ILE 9 25.000% * 33.6711% (0.56 5.62 39.04) = 33.671% kept
HN LYS+ 58 - HB ILE 79 25.000% * 2.8225% (0.42 0.62 0.79) = 2.823% kept
HN LYS+ 58 - HB ILE 9 25.000% * 1.5712% (0.25 0.58 2.42) = 1.571% kept
Peak 2597 (6.93, 0.71, 53.84 ppm):
3 chemical-shift based assignments, quality = 0.902, support = 0.894, residual support = 0.601:
QD TYR 77 - QD1 ILE 79 33.333% * 58.2290% (0.90 1.19 0.85) = 58.229% kept
QD TYR 22 - QD1 ILE 79 33.333% * 30.1850% (0.98 0.56 0.31) = 30.185% kept
HD22 ASN 88 - QD1 ILE 79 33.333% * 11.5860% (0.73 0.29 0.11) = 11.586% kept
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2598 (9.21, 0.71, 53.84 ppm):
2 chemical-shift based assignments, quality = 0.255, support = 6.74, residual support = 109.5:
HN ILE 79 - QD1 ILE 79 50.000% * 57.6713% (0.28 6.99 163.98) = 57.671% kept
HN HIS 80 - QD1 ILE 79 50.000% * 42.3287% (0.22 6.40 35.35) = 42.329% kept
Peak 2599 (9.77, 0.71, 53.84 ppm):
1 chemical-shift based assignment, quality = 0.867, support = 4.64, residual support = 10.3:
HN PHE 51 - QD1 ILE 79 100.000% *100.0000% (0.87 4.64 10.28) = 100.000% kept
Peak 2600 (9.21, 1.28, 27.95 ppm):
1 chemical-shift based assignment, quality = 0.506, support = 6.93, residual support = 164.0:
HN ILE 79 - HG13 ILE 79 100.000% *100.0000% (0.51 6.93 163.98) = 100.000% kept
Peak 2601 (8.68, 5.63, 54.16 ppm):
3 chemical-shift based assignments, quality = 0.684, support = 6.01, residual support = 44.3:
O HN ALA 81 - HA HIS 80 33.333% * 94.7304% (0.68 10.0 6.30 46.68) = 94.730% kept
HN SER 67 - HA HIS 80 33.333% * 5.2451% (0.85 1.0 0.88 0.73) = 5.245% kept
HN VAL 84 - HA HIS 80 33.333% * 0.0245% (0.17 1.0 0.02 1.36) = 0.025%
Peak 2602 (9.23, 5.63, 54.16 ppm):
3 chemical-shift based assignments, quality = 0.641, support = 5.9, residual support = 92.3:
O HN HIS 80 - HA HIS 80 33.333% * 99.8765% (0.64 10.0 5.91 92.39) = 99.877% kept
HN ASP- 6 - HA HIS 80 33.333% * 0.0669% (0.43 1.0 0.02 0.02) = 0.067%
HN GLY 76 - HA HIS 80 33.333% * 0.0565% (0.36 1.0 0.02 0.02) = 0.057%
Peak 2603 (9.46, 5.63, 54.16 ppm):
2 chemical-shift based assignments, quality = 0.828, support = 4.64, residual support = 15.4:
HN THR 10 - HA HIS 80 50.000% * 99.1133% (0.84 4.68 15.58) = 99.113% kept
HN LYS+ 58 - HA HIS 80 50.000% * 0.8867% (0.20 0.18 0.90) = 0.887%
Peak 2605 (6.99, 3.31, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.735, support = 4.36, residual support = 72.4:
O T HD2 HIS 80 - HB2 HIS 80 50.000% * 74.3962% (0.88 10.0 10.00 4.92 92.39) = 74.396% kept
T QE PHE 51 - HB2 HIS 80 50.000% * 25.6038% (0.30 1.0 10.00 2.74 14.40) = 25.604% kept
Peak 2606 (6.70, 3.31, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.198, support = 3.1, residual support = 14.4:
T QD PHE 51 - HB2 HIS 80 50.000% * 99.7818% (0.20 10.00 3.11 14.40) = 99.782% kept
QD TYR 5 - HB2 HIS 80 50.000% * 0.2182% (0.43 1.00 0.02 0.02) = 0.218%
Peak 2607 (6.69, 2.60, 35.07 ppm):
1 chemical-shift based assignment, quality = 0.227, support = 0.02, residual support = 0.02:
T QD TYR 5 - HB3 HIS 80 100.000% *100.0000% (0.23 10.00 0.02 0.02) = 100.000% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2608 (7.00, 2.60, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.681, support = 3.11, residual support = 45.2:
T QE PHE 51 - HB3 HIS 80 50.000% * 60.5077% (0.79 1.0 10.00 2.21 14.40) = 60.508% kept
O T HD2 HIS 80 - HB3 HIS 80 50.000% * 39.4923% (0.51 10.0 10.00 4.48 92.39) = 39.492% kept
Peak 2609 (9.23, 2.60, 35.07 ppm):
3 chemical-shift based assignments, quality = 0.657, support = 5.6, residual support = 91.0:
O HN HIS 80 - HB3 HIS 80 33.333% * 98.4733% (0.66 10.0 5.68 92.39) = 98.473% kept
HN ASP- 6 - HB3 HIS 80 33.333% * 1.4709% (0.44 1.0 0.45 0.02) = 1.471% kept
HN GLY 76 - HB3 HIS 80 33.333% * 0.0558% (0.37 1.0 0.02 0.02) = 0.056%
Peak 2610 (9.38, 2.60, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.788, support = 5.29, residual support = 65.6:
HN GLN 49 - HB3 HIS 80 50.000% * 99.9238% (0.79 5.29 65.68) = 99.924% kept
HN ASN 29 - HB3 HIS 80 50.000% * 0.0762% (0.16 0.02 0.02) = 0.076%
Peak 2612 (9.23, 3.31, 35.07 ppm):
3 chemical-shift based assignments, quality = 0.646, support = 6.2, residual support = 92.3:
O HN HIS 80 - HB2 HIS 80 33.333% * 99.8765% (0.65 10.0 6.20 92.39) = 99.877% kept
HN ASP- 6 - HB2 HIS 80 33.333% * 0.0669% (0.43 1.0 0.02 0.02) = 0.067%
HN GLY 76 - HB2 HIS 80 33.333% * 0.0565% (0.37 1.0 0.02 0.02) = 0.057%
Peak 2613 (9.38, 3.31, 35.07 ppm):
2 chemical-shift based assignments, quality = 0.773, support = 5.69, residual support = 65.6:
HN GLN 49 - HB2 HIS 80 50.000% * 99.9292% (0.77 5.70 65.68) = 99.929% kept
HN ASN 29 - HB2 HIS 80 50.000% * 0.0708% (0.16 0.02 0.02) = 0.071%
Peak 2614 (2.25, 2.60, 35.07 ppm):
7 chemical-shift based assignments, quality = 0.573, support = 3.65, residual support = 40.7:
HB2 GLN 49 - HB3 HIS 80 14.286% * 55.7165% (0.66 4.95 65.68) = 55.717% kept
HB3 TYR 22 - HB3 HIS 80 14.286% * 20.5708% (0.48 2.52 1.56) = 20.571% kept
HB VAL 84 - HB3 HIS 80 14.286% * 15.9785% (0.55 1.70 1.36) = 15.979% kept
HG2 GLN 49 - HB3 HIS 80 14.286% * 5.4809% (0.18 1.79 65.68) = 5.481% kept
HG2 GLU- 19 - HB3 HIS 80 14.286% * 1.0882% (0.23 0.28 0.02) = 1.088% kept
HG2 MET 46 - HB3 HIS 80 14.286% * 1.0020% (0.66 0.09 0.10) = 1.002% kept
QG GLU- 94 - HB3 HIS 80 14.286% * 0.1630% (0.48 0.02 0.02) = 0.163%
Peak 2615 (1.59, 2.60, 35.07 ppm):
10 chemical-shift based assignments, quality = 0.816, support = 2.4, residual support = 38.1:
HB3 GLN 49 - HB3 HIS 80 10.000% * 56.4838% (0.91 3.37 65.68) = 56.484% kept
QD LYS+ 66 - HB3 HIS 80 10.000% * 22.4261% (0.90 1.35 3.89) = 22.426% kept
HB3 LEU 37 - HB3 HIS 80 10.000% * 9.2277% (0.76 0.66 0.02) = 9.228% kept
HB3 LYS+ 58 - HB3 HIS 80 10.000% * 8.5883% (0.33 1.39 0.90) = 8.588% kept
HB VAL 73 - HB3 HIS 80 10.000% * 1.5824% (0.14 0.61 1.71) = 1.582% kept
HG2 ARG+ 47 - HB3 HIS 80 10.000% * 0.8377% (0.59 0.08 0.02) = 0.838%
HB2 LEU 57 - HB3 HIS 80 10.000% * 0.2688% (0.73 0.02 5.58) = 0.269%
QB ARG+ 115 - HB3 HIS 80 10.000% * 0.2437% (0.66 0.02 0.02) = 0.244%
QD LYS+ 58 - HB3 HIS 80 10.000% * 0.2036% (0.55 0.02 0.90) = 0.204%
HG3 LYS+ 34 - HB3 HIS 80 10.000% * 0.1380% (0.37 0.02 0.02) = 0.138%
Peak 2616 (2.59, 3.31, 35.07 ppm):
8 chemical-shift based assignments, quality = 0.867, support = 3.89, residual support = 89.0:
O T HB3 HIS 80 - HB2 HIS 80 12.500% * 96.3785% (0.87 10.0 10.00 4.01 92.39) = 96.379% kept
HB3 ASP- 75 - HB2 HIS 80 12.500% * 3.2003% (0.77 1.0 1.00 0.75 0.11) = 3.200% kept
HB3 ASP- 93 - HB2 HIS 80 12.500% * 0.0981% (0.89 1.0 1.00 0.02 0.02) = 0.098%
HB3 TYR 5 - HB2 HIS 80 12.500% * 0.0964% (0.87 1.0 1.00 0.02 0.02) = 0.096%
HB3 ASP- 6 - HB2 HIS 80 12.500% * 0.0596% (0.54 1.0 1.00 0.02 0.02) = 0.060%
QG MET 18 - HB2 HIS 80 12.500% * 0.0596% (0.54 1.0 1.00 0.02 0.02) = 0.060%
QE LYS+ 99 - HB2 HIS 80 12.500% * 0.0557% (0.50 1.0 1.00 0.02 0.02) = 0.056%
QB ASN 29 - HB2 HIS 80 12.500% * 0.0517% (0.47 1.0 1.00 0.02 0.02) = 0.052%
Peak 2617 (2.25, 3.31, 35.07 ppm):
6 chemical-shift based assignments, quality = 0.817, support = 4.5, residual support = 56.3:
T HB2 GLN 49 - HB2 HIS 80 16.667% * 85.4185% (0.84 10.00 5.01 65.68) = 85.419% kept
HB VAL 84 - HB2 HIS 80 16.667% * 6.8821% (0.77 1.00 1.76 1.36) = 6.882% kept
HB3 TYR 22 - HB2 HIS 80 16.667% * 6.1443% (0.71 1.00 1.70 1.56) = 6.144% kept
HG2 MET 46 - HB2 HIS 80 16.667% * 0.8549% (0.40 1.00 0.42 0.10) = 0.855%
HG2 GLU- 19 - HB2 HIS 80 16.667% * 0.6751% (0.43 1.00 0.31 0.02) = 0.675%
QG GLU- 94 - HB2 HIS 80 16.667% * 0.0251% (0.25 1.00 0.02 0.02) = 0.025%
Peak 2618 (1.60, 3.31, 35.07 ppm):
13 chemical-shift based assignments, quality = 0.795, support = 3.36, residual support = 56.3:
T HB3 GLN 49 - HB2 HIS 80 7.692% * 85.2080% (0.82 10.00 3.75 65.68) = 85.208% kept
QD LYS+ 66 - HB2 HIS 80 7.692% * 6.4257% (0.84 1.00 1.47 3.89) = 6.426% kept
HB3 LEU 37 - HB2 HIS 80 7.692% * 3.1468% (0.88 1.00 0.69 0.02) = 3.147% kept
HB3 LYS+ 58 - HB2 HIS 80 7.692% * 2.3378% (0.30 1.00 1.52 0.90) = 2.338% kept
HB VAL 73 - HB2 HIS 80 7.692% * 1.5594% (0.30 1.00 0.99 1.71) = 1.559% kept
HB2 LEU 57 - HB2 HIS 80 7.692% * 0.7784% (0.47 1.00 0.32 5.58) = 0.778%
HD3 LYS+ 34 - HB2 HIS 80 7.692% * 0.3755% (0.18 1.00 0.41 0.02) = 0.375%
QB ARG+ 115 - HB2 HIS 80 7.692% * 0.0414% (0.40 1.00 0.02 0.02) = 0.041%
HG2 ARG+ 47 - HB2 HIS 80 7.692% * 0.0346% (0.33 1.00 0.02 0.02) = 0.035%
QD LYS+ 58 - HB2 HIS 80 7.692% * 0.0315% (0.30 1.00 0.02 0.90) = 0.031%
HD3 LYS+ 33 - HB2 HIS 80 7.692% * 0.0285% (0.28 1.00 0.02 0.02) = 0.028%
HG3 LYS+ 34 - HB2 HIS 80 7.692% * 0.0183% (0.18 1.00 0.02 0.02) = 0.018%
HG2 LYS+ 34 - HB2 HIS 80 7.692% * 0.0142% (0.14 1.00 0.02 0.02) = 0.014%
Peak 2619 (4.84, 3.31, 35.07 ppm):
5 chemical-shift based assignments, quality = 0.718, support = 3.82, residual support = 27.5:
HA ILE 79 - HB2 HIS 80 20.000% * 66.1735% (0.68 5.21 35.35) = 66.174% kept
HA THR 10 - HB2 HIS 80 20.000% * 17.6103% (0.88 1.07 15.58) = 17.610% kept
HA ASN 12 - HB2 HIS 80 20.000% * 15.5932% (0.71 1.17 8.99) = 15.593% kept
HA ASP- 83 - HB2 HIS 80 20.000% * 0.4348% (0.22 0.10 0.02) = 0.435%
HA ASP- 54 - HB2 HIS 80 20.000% * 0.1882% (0.50 0.02 0.02) = 0.188%
Peak 2620 (3.31, 2.60, 35.07 ppm):
4 chemical-shift based assignments, quality = 0.884, support = 3.97, residual support = 91.6:
O T HB2 HIS 80 - HB3 HIS 80 25.000% * 99.1335% (0.89 10.0 10.00 4.01 92.39) = 99.133% kept
HD2 ARG+ 74 - HB3 HIS 80 25.000% * 0.3807% (0.73 1.0 1.00 0.09 0.13) = 0.381%
QB TYR 77 - HB3 HIS 80 25.000% * 0.3086% (0.66 1.0 1.00 0.08 0.02) = 0.309%
T HA ARG+ 74 - HB3 HIS 80 25.000% * 0.1771% (0.16 1.0 10.00 0.02 0.13) = 0.177%
Peak 2621 (4.94, 5.24, 50.28 ppm):
3 chemical-shift based assignments, quality = 0.584, support = 3.71, residual support = 15.2:
HA ILE 48 - HA ALA 81 33.333% * 85.5372% (0.57 4.23 17.75) = 85.537% kept
HA GLU- 19 - HA ALA 81 33.333% * 14.2730% (0.68 0.59 0.02) = 14.273% kept
HA ASP- 6 - HA ALA 81 33.333% * 0.1898% (0.27 0.02 0.02) = 0.190%
Peak 2622 (1.82, 5.24, 50.28 ppm):
8 chemical-shift based assignments, quality = 0.474, support = 1.81, residual support = 4.83:
T HB2 LEU 50 - HA ALA 81 12.500% * 62.0328% (0.57 10.00 1.31 1.74) = 62.033% kept
T HB VAL 82 - HA ALA 81 12.500% * 25.8402% (0.16 10.00 3.22 14.44) = 25.840% kept
HB3 MET 46 - HA ALA 81 12.500% * 9.4154% (0.70 1.00 1.61 0.21) = 9.415% kept
HG2 LYS+ 32 - HA ALA 81 12.500% * 2.3187% (0.65 1.00 0.43 0.02) = 2.319% kept
HG LEU 35 - HA ALA 81 12.500% * 0.1294% (0.78 1.00 0.02 0.02) = 0.129%
HB2 LEU 35 - HA ALA 81 12.500% * 0.1294% (0.78 1.00 0.02 0.02) = 0.129%
QB LYS+ 32 - HA ALA 81 12.500% * 0.1112% (0.16 1.00 0.09 0.02) = 0.111%
HG3 PRO 17 - HA ALA 81 12.500% * 0.0229% (0.14 1.00 0.02 0.02) = 0.023%
Peak 2623 (0.83, 5.24, 50.28 ppm):
11 chemical-shift based assignments, quality = 0.675, support = 2.65, residual support = 10.6:
T QG2 ILE 79 - HA ALA 81 9.091% * 46.6749% (0.77 10.00 3.24 15.19) = 46.675% kept
T QG2 ILE 9 - HA ALA 81 9.091% * 36.3908% (0.60 10.00 2.14 6.00) = 36.391% kept
QG2 THR 10 - HA ALA 81 9.091% * 4.9365% (0.54 1.00 3.02 22.57) = 4.936% kept
QG2 VAL 84 - HA ALA 81 9.091% * 4.7810% (0.76 1.00 2.08 2.43) = 4.781% kept
QG1 VAL 84 - HA ALA 81 9.091% * 4.2728% (0.57 1.00 2.47 2.43) = 4.273% kept
QG2 VAL 39 - HA ALA 81 9.091% * 1.3124% (0.63 1.00 0.69 0.02) = 1.312% kept
T QD1 LEU 68 - HA ALA 81 9.091% * 1.2015% (0.29 10.00 0.13 0.02) = 1.202% kept
QD1 ILE 9 - HA ALA 81 9.091% * 0.3483% (0.51 1.00 0.23 6.00) = 0.348%
HG LEU 71 - HA ALA 81 9.091% * 0.0475% (0.78 1.00 0.02 0.02) = 0.048%
QD2 LEU 61 - HA ALA 81 9.091% * 0.0196% (0.32 1.00 0.02 0.02) = 0.020%
QD2 LEU 37 - HA ALA 81 9.091% * 0.0147% (0.24 1.00 0.02 0.02) = 0.015%
Peak 2624 (0.66, 5.24, 50.28 ppm):
3 chemical-shift based assignments, quality = 0.637, support = 5.52, residual support = 17.6:
T QD1 ILE 48 - HA ALA 81 33.333% * 94.1165% (0.65 10.00 5.73 17.75) = 94.116% kept
QG2 THR 10 - HA ALA 81 33.333% * 4.0867% (0.19 1.00 3.02 22.57) = 4.087% kept
QD1 LEU 31 - HA ALA 81 33.333% * 1.7969% (0.74 1.00 0.34 0.02) = 1.797% kept
Peak 2625 (0.83, 4.30, 59.99 ppm):
11 chemical-shift based assignments, quality = 0.71, support = 1.76, residual support = 3.39:
QG2 VAL 84 - HA VAL 82 9.091% * 22.6603% (0.81 2.25 7.14) = 22.660% kept
QG2 ILE 79 - HA VAL 82 9.091% * 16.9330% (0.83 1.65 1.83) = 16.933% kept
QG2 THR 10 - HA VAL 82 9.091% * 14.7574% (0.58 2.06 2.35) = 14.757% kept
QG2 VAL 39 - HA VAL 82 9.091% * 13.5364% (0.67 1.62 0.70) = 13.536% kept
QG1 VAL 84 - HA VAL 82 9.091% * 13.1234% (0.61 1.73 7.14) = 13.123% kept
QG2 ILE 9 - HA VAL 82 9.091% * 12.2354% (0.64 1.53 0.66) = 12.235% kept
HG LEU 71 - HA VAL 82 9.091% * 5.9527% (0.84 0.57 0.02) = 5.953% kept
QD1 ILE 9 - HA VAL 82 9.091% * 0.5728% (0.55 0.08 0.66) = 0.573%
QD2 LEU 61 - HA VAL 82 9.091% * 0.0859% (0.35 0.02 0.02) = 0.086%
QD1 LEU 68 - HA VAL 82 9.091% * 0.0784% (0.32 0.02 0.02) = 0.078%
QD2 LEU 37 - HA VAL 82 9.091% * 0.0645% (0.26 0.02 0.02) = 0.064%
Peak 2626 (0.68, 4.30, 59.99 ppm):
8 chemical-shift based assignments, quality = 0.515, support = 3.2, residual support = 35.9:
O T QG1 VAL 82 - HA VAL 82 12.500% * 92.3318% (0.55 10.0 10.00 3.35 38.62) = 92.332% kept
QG2 THR 10 - HA VAL 82 12.500% * 4.1274% (0.24 1.0 1.00 2.06 2.35) = 4.127% kept
QD1 ILE 48 - HA VAL 82 12.500% * 1.5194% (0.13 1.0 1.00 1.38 11.80) = 1.519% kept
QD1 LEU 57 - HA VAL 82 12.500% * 0.7454% (0.19 1.0 1.00 0.47 0.83) = 0.745%
QD1 ILE 79 - HA VAL 82 12.500% * 0.6594% (0.19 1.0 1.00 0.42 1.83) = 0.659%
QG2 VAL 73 - HA VAL 82 12.500% * 0.5491% (0.21 1.0 1.00 0.31 0.02) = 0.549%
QD1 LEU 31 - HA VAL 82 12.500% * 0.0356% (0.21 1.0 1.00 0.02 0.02) = 0.036%
QG2 VAL 4 - HA VAL 82 12.500% * 0.0318% (0.19 1.0 1.00 0.02 0.02) = 0.032%
Peak 2627 (0.84, 1.85, 35.72 ppm):
12 chemical-shift based assignments, quality = 0.89, support = 1.92, residual support = 1.88:
T QG2 ILE 79 - HB VAL 82 8.333% * 28.2435% (0.98 10.00 1.93 1.83) = 28.244% kept
T QG2 THR 10 - HB VAL 82 8.333% * 21.0083% (0.70 10.00 2.72 2.35) = 21.008% kept
T QG2 ILE 9 - HB VAL 82 8.333% * 20.9792% (0.94 10.00 1.48 0.66) = 20.979% kept
T QG2 VAL 39 - HB VAL 82 8.333% * 19.4669% (0.96 10.00 1.35 0.70) = 19.467% kept
QG2 VAL 84 - HB VAL 82 8.333% * 4.1417% (0.99 1.00 2.80 7.14) = 4.142% kept
QG1 VAL 84 - HB VAL 82 8.333% * 3.8627% (0.92 1.00 2.80 7.14) = 3.863% kept
T QD1 LEU 50 - HB VAL 82 8.333% * 1.8197% (0.25 10.00 0.49 1.23) = 1.820% kept
QD1 ILE 9 - HB VAL 82 8.333% * 0.2474% (0.87 1.00 0.19 0.66) = 0.247%
T QD1 LEU 68 - HB VAL 82 8.333% * 0.1813% (0.61 10.00 0.02 0.02) = 0.181%
HG LEU 71 - HB VAL 82 8.333% * 0.0268% (0.89 1.00 0.02 0.02) = 0.027%
QD2 LEU 37 - HB VAL 82 8.333% * 0.0157% (0.52 1.00 0.02 0.02) = 0.016%
QD2 LEU 61 - HB VAL 82 8.333% * 0.0067% (0.22 1.00 0.02 0.02) = 0.007%
Peak 2628 (0.68, 1.85, 35.72 ppm):
4 chemical-shift based assignments, quality = 0.332, support = 3.27, residual support = 22.4:
O T QG1 VAL 82 - HB VAL 82 25.000% * 53.4886% (0.37 10.0 10.00 3.79 38.62) = 53.489% kept
T QG2 THR 10 - HB VAL 82 25.000% * 37.8939% (0.27 1.0 10.00 2.72 2.35) = 37.894% kept
QD1 ILE 48 - HB VAL 82 25.000% * 7.0274% (0.34 1.0 1.00 2.89 11.80) = 7.027% kept
QD1 LEU 31 - HB VAL 82 25.000% * 1.5901% (0.49 1.0 1.00 0.46 0.02) = 1.590% kept
Peak 2629 (5.23, 1.85, 35.72 ppm):
3 chemical-shift based assignments, quality = 0.873, support = 2.42, residual support = 9.65:
T HA ALA 81 - HB VAL 82 33.333% * 63.7291% (0.83 10.00 3.22 14.44) = 63.729% kept
T HA LEU 50 - HB VAL 82 33.333% * 36.2308% (0.94 10.00 1.00 1.23) = 36.231% kept
HA TYR 22 - HB VAL 82 33.333% * 0.0401% (0.52 1.00 0.02 0.02) = 0.040%
Peak 2630 (2.22, 0.69, 62.58 ppm):
9 chemical-shift based assignments, quality = 0.668, support = 2.15, residual support = 6.48:
HG2 GLN 49 - QG1 VAL 82 11.111% * 58.2245% (0.78 2.45 6.10) = 58.224% kept
HG2 MET 46 - QG1 VAL 82 11.111% * 27.7497% (0.39 2.35 10.44) = 27.750% kept
HG2 PRO 23 - QG1 VAL 82 11.111% * 13.0981% (0.78 0.55 0.24) = 13.098% kept
QG GLU- 94 - QG1 VAL 82 11.111% * 0.3328% (0.55 0.02 0.02) = 0.333%
HG3 GLU- 36 - QG1 VAL 82 11.111% * 0.3134% (0.52 0.02 0.02) = 0.313%
HG2 GLU- 3 - QG1 VAL 82 11.111% * 0.0848% (0.14 0.02 0.02) = 0.085%
HB2 MET 26 - QG1 VAL 82 11.111% * 0.0656% (0.11 0.02 0.02) = 0.066%
QG GLU- 89 - QG1 VAL 82 11.111% * 0.0656% (0.11 0.02 0.02) = 0.066%
HG LEU 68 - QG1 VAL 82 11.111% * 0.0656% (0.11 0.02 0.02) = 0.066%
Peak 2631 (2.83, 0.69, 62.58 ppm):
1 chemical-shift based assignment, quality = 0.486, support = 3.48, residual support = 28.0:
T HB3 ASN 12 - QG1 VAL 82 100.000% *100.0000% (0.49 10.00 3.48 28.00) = 100.000% kept
Peak 2632 (5.22, 0.69, 62.58 ppm):
3 chemical-shift based assignments, quality = 0.545, support = 2.55, residual support = 8.49:
HA ALA 81 - QG1 VAL 82 33.333% * 55.5129% (0.42 3.59 14.44) = 55.513% kept
HA LEU 50 - QG1 VAL 82 33.333% * 38.0429% (0.78 1.32 1.23) = 38.043% kept
HA TYR 22 - QG1 VAL 82 33.333% * 6.4442% (0.20 0.88 0.02) = 6.444% kept
Peak 2633 (8.61, 5.24, 50.28 ppm):
5 chemical-shift based assignments, quality = 0.595, support = 3.27, residual support = 14.1:
O HN VAL 82 - HA ALA 81 20.000% * 97.3126% (0.60 10.0 3.36 14.44) = 97.313% kept
HN LEU 57 - HA ALA 81 20.000% * 1.6476% (0.74 1.0 0.27 0.02) = 1.648% kept
HN GLU- 19 - HA ALA 81 20.000% * 0.7920% (0.32 1.0 0.30 0.02) = 0.792%
HN LEU 61 - HA ALA 81 20.000% * 0.1248% (0.77 1.0 0.02 0.02) = 0.125%
HN MET 1 - HA ALA 81 20.000% * 0.1229% (0.76 1.0 0.02 0.02) = 0.123%
Peak 2634 (8.66, 5.24, 50.28 ppm):
3 chemical-shift based assignments, quality = 0.576, support = 1.64, residual support = 1.76:
HN VAL 84 - HA ALA 81 33.333% * 68.3073% (0.68 1.90 2.43) = 68.307% kept
HN THR 85 - HA ALA 81 33.333% * 24.8495% (0.38 1.23 0.23) = 24.850% kept
HN SER 67 - HA ALA 81 33.333% * 6.8431% (0.24 0.53 0.59) = 6.843% kept
Peak 2635 (9.06, 5.24, 50.28 ppm):
1 chemical-shift based assignment, quality = 0.777, support = 3.29, residual support = 5.61:
HN ARG+ 47 - HA ALA 81 100.000% *100.0000% (0.78 3.29 5.61) = 100.000% kept
Peak 2636 (9.37, 5.24, 50.28 ppm):
2 chemical-shift based assignments, quality = 0.568, support = 6.35, residual support = 11.7:
HN GLN 49 - HA ALA 81 50.000% * 99.8796% (0.57 6.35 11.67) = 99.880% kept
HN ASN 29 - HA ALA 81 50.000% * 0.1204% (0.22 0.02 0.02) = 0.120%
Peak 2637 (8.68, 1.07, 63.55 ppm):
4 chemical-shift based assignments, quality = 0.515, support = 3.49, residual support = 11.2:
O HN ALA 81 - QB ALA 81 25.000% * 85.7669% (0.49 10.0 3.82 12.92) = 85.767% kept
HN SER 67 - QB ALA 81 25.000% * 11.1338% (0.76 1.0 1.65 0.59) = 11.134% kept
HN VAL 84 - QB ALA 81 25.000% * 3.0754% (0.41 1.0 0.85 2.43) = 3.075% kept
HN THR 85 - QB ALA 81 25.000% * 0.0238% (0.14 1.0 0.02 0.23) = 0.024%
Peak 2638 (8.62, 4.30, 59.99 ppm):
5 chemical-shift based assignments, quality = 0.793, support = 3.5, residual support = 36.7:
O HN VAL 82 - HA VAL 82 20.000% * 94.9229% (0.80 10.0 3.65 38.62) = 94.923% kept
HN LEU 57 - HA VAL 82 20.000% * 2.6321% (0.64 1.0 0.69 0.83) = 2.632% kept
HN LEU 61 - HA VAL 82 20.000% * 2.3232% (0.83 1.0 0.47 0.02) = 2.323% kept
HN MET 1 - HA VAL 82 20.000% * 0.0995% (0.84 1.0 0.02 0.02) = 0.099%
HN GLU- 19 - HA VAL 82 20.000% * 0.0223% (0.19 1.0 0.02 0.84) = 0.022%
Peak 2639 (8.33, 4.30, 59.99 ppm):
11 chemical-shift based assignments, quality = 0.715, support = 4.34, residual support = 19.2:
O HN ASP- 83 - HA VAL 82 9.091% * 93.4151% (0.73 10.0 4.56 20.52) = 93.415% kept
HN GLN 56 - HA VAL 82 9.091% * 3.2780% (0.80 1.0 0.64 0.18) = 3.278% kept
HN THR 11 - HA VAL 82 9.091% * 2.7459% (0.21 1.0 2.05 0.34) = 2.746% kept
HN ASP- 112 - HA VAL 82 9.091% * 0.0934% (0.73 1.0 0.02 0.02) = 0.093%
HN GLU- 101 - HA VAL 82 9.091% * 0.0934% (0.73 1.0 0.02 0.02) = 0.093%
HN LEU 28 - HA VAL 82 9.091% * 0.0900% (0.70 1.0 0.02 0.02) = 0.090%
HN VAL 39 - HA VAL 82 9.091% * 0.0823% (0.64 1.0 0.02 0.70) = 0.082%
HN GLU- 3 - HA VAL 82 9.091% * 0.0697% (0.55 1.0 0.02 0.02) = 0.070%
HN ASP- 105 - HA VAL 82 9.091% * 0.0567% (0.44 1.0 0.02 0.02) = 0.057%
HN ASN 88 - HA VAL 82 9.091% * 0.0567% (0.44 1.0 0.02 0.02) = 0.057%
HN MET 102 - HA VAL 82 9.091% * 0.0189% (0.15 1.0 0.02 0.02) = 0.019%
Peak 2640 (8.62, 1.85, 35.72 ppm):
5 chemical-shift based assignments, quality = 0.94, support = 3.92, residual support = 37.3:
O HN VAL 82 - HB VAL 82 20.000% * 96.5892% (0.94 10.0 4.05 38.62) = 96.589% kept
HN LEU 57 - HB VAL 82 20.000% * 1.9950% (0.76 1.0 0.51 0.83) = 1.995% kept
HN LEU 61 - HB VAL 82 20.000% * 1.2919% (0.98 1.0 0.26 0.02) = 1.292% kept
HN MET 1 - HB VAL 82 20.000% * 0.1012% (0.99 1.0 0.02 0.02) = 0.101%
HN GLU- 19 - HB VAL 82 20.000% * 0.0227% (0.22 1.0 0.02 0.84) = 0.023%
Peak 2641 (8.33, 1.85, 35.72 ppm):
10 chemical-shift based assignments, quality = 0.865, support = 3.87, residual support = 15.2:
HN ASP- 83 - HB VAL 82 10.000% * 73.7634% (0.99 4.71 20.52) = 73.763% kept
HN THR 11 - HB VAL 82 10.000% * 15.5614% (0.45 2.20 0.34) = 15.561% kept
HN GLN 56 - HB VAL 82 10.000% * 7.5231% (0.76 0.62 0.18) = 7.523% kept
HN VAL 39 - HB VAL 82 10.000% * 1.5770% (0.52 0.19 0.70) = 1.577% kept
HN GLU- 101 - HB VAL 82 10.000% * 0.3132% (0.99 0.02 0.02) = 0.313%
HN ASP- 112 - HB VAL 82 10.000% * 0.3132% (0.99 0.02 0.02) = 0.313%
HN GLU- 3 - HB VAL 82 10.000% * 0.2741% (0.87 0.02 0.02) = 0.274%
HN ASP- 105 - HB VAL 82 10.000% * 0.2415% (0.76 0.02 0.02) = 0.241%
HN ASN 88 - HB VAL 82 10.000% * 0.2415% (0.76 0.02 0.02) = 0.241%
HN LEU 28 - HB VAL 82 10.000% * 0.1916% (0.61 0.02 0.02) = 0.192%
Peak 2642 (8.33, 0.69, 62.58 ppm):
10 chemical-shift based assignments, quality = 0.698, support = 3.82, residual support = 15.2:
HN ASP- 83 - QG1 VAL 82 10.000% * 73.5800% (0.79 4.74 20.52) = 73.580% kept
HN THR 11 - QG1 VAL 82 10.000% * 13.3300% (0.36 1.90 0.34) = 13.330% kept
HN GLN 56 - QG1 VAL 82 10.000% * 9.2985% (0.61 0.78 0.18) = 9.299% kept
HN VAL 39 - QG1 VAL 82 10.000% * 2.2285% (0.42 0.27 0.70) = 2.228% kept
HN GLU- 101 - QG1 VAL 82 10.000% * 0.3108% (0.79 0.02 0.02) = 0.311%
HN ASP- 112 - QG1 VAL 82 10.000% * 0.3108% (0.79 0.02 0.02) = 0.311%
HN GLU- 3 - QG1 VAL 82 10.000% * 0.2720% (0.69 0.02 0.02) = 0.272%
HN ASP- 105 - QG1 VAL 82 10.000% * 0.2396% (0.61 0.02 0.02) = 0.240%
HN ASN 88 - QG1 VAL 82 10.000% * 0.2396% (0.61 0.02 0.02) = 0.240%
HN LEU 28 - QG1 VAL 82 10.000% * 0.1902% (0.49 0.02 0.02) = 0.190%
Peak 2643 (8.62, 0.69, 62.58 ppm):
5 chemical-shift based assignments, quality = 0.704, support = 3.75, residual support = 30.4:
HN VAL 82 - QG1 VAL 82 20.000% * 78.6746% (0.80 4.30 38.62) = 78.675% kept
HN THR 85 - QG1 VAL 82 20.000% * 12.4265% (0.20 2.72 0.30) = 12.426% kept
HN LEU 61 - QG1 VAL 82 20.000% * 5.8246% (0.67 0.38 0.02) = 5.825% kept
HN LEU 57 - QG1 VAL 82 20.000% * 2.7563% (0.42 0.29 0.83) = 2.756% kept
HN MET 1 - QG1 VAL 82 20.000% * 0.3180% (0.69 0.02 0.02) = 0.318%
Peak 2644 (6.99, 0.69, 62.58 ppm):
2 chemical-shift based assignments, quality = 0.794, support = 1.05, residual support = 1.49:
T HD2 HIS 80 - QG1 VAL 82 50.000% * 99.1156% (0.80 10.00 1.06 1.50) = 99.116% kept
QE PHE 51 - QG1 VAL 82 50.000% * 0.8844% (0.22 1.00 0.34 0.02) = 0.884%
Peak 2645 (7.33, 0.69, 62.58 ppm):
5 chemical-shift based assignments, quality = 0.481, support = 2.28, residual support = 9.98:
HN THR 14 - QG1 VAL 82 20.000% * 37.5766% (0.69 1.08 0.47) = 37.577% kept
HD22 ASN 12 - QG1 VAL 82 20.000% * 34.9821% (0.14 5.00 28.00) = 34.982% kept
HN THR 41 - QG1 VAL 82 20.000% * 16.5575% (0.72 0.46 0.02) = 16.558% kept
HN VAL 38 - QG1 VAL 82 20.000% * 10.7604% (0.49 0.44 0.02) = 10.760% kept
QE PHE 16 - QG1 VAL 82 20.000% * 0.1233% (0.12 0.02 0.02) = 0.123%
Peak 2646 (4.82, 0.69, 62.58 ppm):
3 chemical-shift based assignments, quality = 0.545, support = 2.81, residual support = 22.4:
HA ASN 12 - QG1 VAL 82 33.333% * 75.3795% (0.58 3.41 28.00) = 75.380% kept
HA GLN 49 - QG1 VAL 82 33.333% * 19.6764% (0.49 1.07 6.10) = 19.676% kept
HA THR 10 - QG1 VAL 82 33.333% * 4.9441% (0.22 0.58 2.35) = 4.944% kept
Peak 2647 (2.87, 2.45, 41.54 ppm):
6 chemical-shift based assignments, quality = 0.684, support = 2.61, residual support = 29.9:
O T HB2 ASP- 83 - HB3 ASP- 83 16.667% * 86.8785% (0.76 10.0 10.00 2.80 34.08) = 86.879% kept
T HB2 ASP- 83 - HB3 ASP- 54 16.667% * 12.8582% (0.17 1.0 10.00 1.32 2.34) = 12.858% kept
T HB2 ASP- 83 - HB3 ASP- 90 16.667% * 0.1820% (0.16 1.0 10.00 0.02 0.02) = 0.182%
HB3 TYR 100 - HB3 ASP- 83 16.667% * 0.0567% (0.50 1.0 1.00 0.02 0.02) = 0.057%
HB3 TYR 100 - HB3 ASP- 54 16.667% * 0.0127% (0.11 1.0 1.00 0.02 0.02) = 0.013%
HB3 TYR 100 - HB3 ASP- 90 16.667% * 0.0119% (0.10 1.0 1.00 0.02 0.02) = 0.012%
Peak 2648 (2.45, 2.87, 41.54 ppm):
5 chemical-shift based assignments, quality = 0.656, support = 2.54, residual support = 28.5:
O T HB3 ASP- 83 - HB2 ASP- 83 20.000% * 82.4024% (0.75 10.0 10.00 2.80 34.08) = 82.402% kept
T HB3 ASP- 54 - HB2 ASP- 83 20.000% * 17.1868% (0.24 1.0 10.00 1.32 2.34) = 17.187% kept
T HB3 ASP- 90 - HB2 ASP- 83 20.000% * 0.3769% (0.34 1.0 10.00 0.02 0.02) = 0.377%
HG3 MET 26 - HB2 ASP- 83 20.000% * 0.0210% (0.19 1.0 1.00 0.02 0.02) = 0.021%
QB ASP- 15 - HB2 ASP- 83 20.000% * 0.0130% (0.12 1.0 1.00 0.02 0.02) = 0.013%
Peak 2649 (4.88, 2.45, 41.54 ppm):
12 chemical-shift based assignments, quality = 0.589, support = 2.86, residual support = 33.4:
O T HA ASP- 83 - HB3 ASP- 83 8.333% * 90.5897% (0.64 10.0 10.00 3.00 34.08) = 90.590% kept
O HA ASP- 54 - HB3 ASP- 54 8.333% * 9.1896% (0.08 10.0 1.00 1.56 27.51) = 9.190% kept
HA ASP- 54 - HB3 ASP- 83 8.333% * 0.0528% (0.37 1.0 1.00 0.02 2.34) = 0.053%
HA GLU- 60 - HB3 ASP- 83 8.333% * 0.0486% (0.34 1.0 1.00 0.02 0.02) = 0.049%
HA ILE 79 - HB3 ASP- 83 8.333% * 0.0335% (0.24 1.0 1.00 0.02 0.02) = 0.033%
HA ASP- 83 - HB3 ASP- 54 8.333% * 0.0202% (0.14 1.0 1.00 0.02 2.34) = 0.020%
HA ASP- 83 - HB3 ASP- 90 8.333% * 0.0190% (0.13 1.0 1.00 0.02 0.02) = 0.019%
HA ASP- 54 - HB3 ASP- 90 8.333% * 0.0111% (0.08 1.0 1.00 0.02 0.02) = 0.011%
HA GLU- 60 - HB3 ASP- 54 8.333% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.011%
HA GLU- 60 - HB3 ASP- 90 8.333% * 0.0102% (0.07 1.0 1.00 0.02 0.02) = 0.010%
HA ILE 79 - HB3 ASP- 54 8.333% * 0.0075% (0.05 1.0 1.00 0.02 0.02) = 0.007%
HA ILE 79 - HB3 ASP- 90 8.333% * 0.0070% (0.05 1.0 1.00 0.02 0.02) = 0.007%
Peak 2650 (4.86, 2.87, 41.54 ppm):
4 chemical-shift based assignments, quality = 0.744, support = 2.63, residual support = 32.7:
O T HA ASP- 83 - HB2 ASP- 83 25.000% * 95.4982% (0.75 10.0 10.00 2.71 34.08) = 95.498% kept
HA ASP- 54 - HB2 ASP- 83 25.000% * 4.3873% (0.70 1.0 1.00 0.98 2.34) = 4.387% kept
HA ILE 79 - HB2 ASP- 83 25.000% * 0.0745% (0.58 1.0 1.00 0.02 0.02) = 0.074%
HA THR 10 - HB2 ASP- 83 25.000% * 0.0401% (0.31 1.0 1.00 0.02 0.84) = 0.040%
Peak 2651 (8.34, 2.87, 41.54 ppm):
10 chemical-shift based assignments, quality = 0.75, support = 3.64, residual support = 32.8:
O HN ASP- 83 - HB2 ASP- 83 10.000% * 96.1377% (0.76 10.0 3.75 34.08) = 96.138% kept
HN GLN 56 - HB2 ASP- 83 10.000% * 3.2764% (0.52 1.0 0.99 0.36) = 3.276% kept
HN GLU- 101 - HB2 ASP- 83 10.000% * 0.0961% (0.76 1.0 0.02 0.02) = 0.096%
HN ASP- 112 - HB2 ASP- 83 10.000% * 0.0961% (0.76 1.0 0.02 0.02) = 0.096%
HN GLU- 3 - HB2 ASP- 83 10.000% * 0.0887% (0.70 1.0 0.02 0.02) = 0.089%
HN ASP- 105 - HB2 ASP- 83 10.000% * 0.0803% (0.64 1.0 0.02 0.02) = 0.080%
HN ASN 88 - HB2 ASP- 83 10.000% * 0.0803% (0.64 1.0 0.02 6.36) = 0.080%
HN THR 11 - HB2 ASP- 83 10.000% * 0.0506% (0.40 1.0 0.02 0.02) = 0.051%
HN LEU 28 - HB2 ASP- 83 10.000% * 0.0506% (0.40 1.0 0.02 0.02) = 0.051%
HN VAL 39 - HB2 ASP- 83 10.000% * 0.0431% (0.34 1.0 0.02 2.71) = 0.043%
Peak 2652 (8.65, 2.87, 41.54 ppm):
3 chemical-shift based assignments, quality = 0.629, support = 3.8, residual support = 15.0:
HN VAL 84 - HB2 ASP- 83 33.333% * 48.5916% (0.61 4.51 17.70) = 48.592% kept
HN THR 85 - HB2 ASP- 83 33.333% * 41.4688% (0.76 3.08 10.54) = 41.469% kept
HN VAL 82 - HB2 ASP- 83 33.333% * 9.9395% (0.17 3.32 20.52) = 9.940% kept
Peak 2653 (8.34, 2.45, 41.54 ppm):
30 chemical-shift based assignments, quality = 0.736, support = 3.58, residual support = 30.2:
O HN ASP- 83 - HB3 ASP- 83 3.333% * 87.5656% (0.77 10.0 3.90 34.08) = 87.566% kept
HN ASN 88 - HB3 ASP- 83 3.333% * 5.2593% (0.64 1.0 1.44 6.36) = 5.259% kept
HN THR 11 - HB3 ASP- 83 3.333% * 4.1060% (0.40 1.0 1.78 0.02) = 4.106% kept
HN GLN 56 - HB3 ASP- 83 3.333% * 2.3597% (0.53 1.0 0.78 0.36) = 2.360% kept
HN GLU- 101 - HB3 ASP- 83 3.333% * 0.0876% (0.77 1.0 0.02 0.02) = 0.088%
HN ASP- 112 - HB3 ASP- 83 3.333% * 0.0876% (0.77 1.0 0.02 0.02) = 0.088%
HN GLU- 3 - HB3 ASP- 83 3.333% * 0.0808% (0.71 1.0 0.02 0.02) = 0.081%
HN ASP- 105 - HB3 ASP- 83 3.333% * 0.0731% (0.64 1.0 0.02 0.02) = 0.073%
HN LEU 28 - HB3 ASP- 83 3.333% * 0.0461% (0.40 1.0 0.02 0.02) = 0.046%
HN VAL 39 - HB3 ASP- 83 3.333% * 0.0393% (0.34 1.0 0.02 2.71) = 0.039%
HN ASP- 83 - HB3 ASP- 54 3.333% * 0.0196% (0.17 1.0 0.02 2.34) = 0.020%
HN GLU- 101 - HB3 ASP- 54 3.333% * 0.0196% (0.17 1.0 0.02 0.02) = 0.020%
HN ASP- 112 - HB3 ASP- 54 3.333% * 0.0196% (0.17 1.0 0.02 0.02) = 0.020%
HN ASP- 83 - HB3 ASP- 90 3.333% * 0.0183% (0.16 1.0 0.02 0.02) = 0.018%
HN GLU- 101 - HB3 ASP- 90 3.333% * 0.0183% (0.16 1.0 0.02 0.02) = 0.018%
HN ASP- 112 - HB3 ASP- 90 3.333% * 0.0183% (0.16 1.0 0.02 0.02) = 0.018%
HN GLU- 3 - HB3 ASP- 54 3.333% * 0.0181% (0.16 1.0 0.02 0.02) = 0.018%
HN GLU- 3 - HB3 ASP- 90 3.333% * 0.0169% (0.15 1.0 0.02 0.02) = 0.017%
HN ASN 88 - HB3 ASP- 54 3.333% * 0.0163% (0.14 1.0 0.02 0.02) = 0.016%
HN ASP- 105 - HB3 ASP- 54 3.333% * 0.0163% (0.14 1.0 0.02 0.02) = 0.016%
HN ASP- 105 - HB3 ASP- 90 3.333% * 0.0153% (0.13 1.0 0.02 0.02) = 0.015%
HN ASN 88 - HB3 ASP- 90 3.333% * 0.0153% (0.13 1.0 0.02 0.77) = 0.015%
HN GLN 56 - HB3 ASP- 54 3.333% * 0.0134% (0.12 1.0 0.02 0.91) = 0.013%
HN GLN 56 - HB3 ASP- 90 3.333% * 0.0126% (0.11 1.0 0.02 0.02) = 0.013%
HN LEU 28 - HB3 ASP- 54 3.333% * 0.0103% (0.09 1.0 0.02 0.62) = 0.010%
HN THR 11 - HB3 ASP- 54 3.333% * 0.0103% (0.09 1.0 0.02 0.02) = 0.010%
HN THR 11 - HB3 ASP- 90 3.333% * 0.0097% (0.08 1.0 0.02 0.02) = 0.010%
HN LEU 28 - HB3 ASP- 90 3.333% * 0.0097% (0.08 1.0 0.02 0.02) = 0.010%
HN VAL 39 - HB3 ASP- 54 3.333% * 0.0088% (0.08 1.0 0.02 0.02) = 0.009%
HN VAL 39 - HB3 ASP- 90 3.333% * 0.0082% (0.07 1.0 0.02 0.02) = 0.008%
Peak 2654 (8.65, 2.45, 41.54 ppm):
6 chemical-shift based assignments, quality = 0.723, support = 3.97, residual support = 14.8:
HN VAL 84 - HB3 ASP- 83 16.667% * 60.4352% (0.76 4.42 17.70) = 60.435% kept
HN THR 85 - HB3 ASP- 83 16.667% * 39.3430% (0.67 3.29 10.54) = 39.343% kept
HN VAL 84 - HB3 ASP- 54 16.667% * 0.0610% (0.17 0.02 0.02) = 0.061%
HN VAL 84 - HB3 ASP- 90 16.667% * 0.0572% (0.16 0.02 0.02) = 0.057%
HN THR 85 - HB3 ASP- 54 16.667% * 0.0534% (0.15 0.02 0.02) = 0.053%
HN THR 85 - HB3 ASP- 90 16.667% * 0.0501% (0.14 0.02 0.02) = 0.050%
Peak 2655 (8.65, 4.17, 62.90 ppm):
2 chemical-shift based assignments, quality = 0.907, support = 4.86, residual support = 38.0:
O HN THR 85 - HA VAL 84 50.000% * 51.1109% (0.93 10.0 5.30 25.23) = 51.111% kept
O HN VAL 84 - HA VAL 84 50.000% * 48.8891% (0.89 10.0 4.40 51.25) = 48.889% kept
Peak 2656 (0.85, 4.17, 62.90 ppm):
12 chemical-shift based assignments, quality = 0.813, support = 4.0, residual support = 46.0:
O T QG1 VAL 84 - HA VAL 84 8.333% * 50.7385% (0.93 10.0 10.00 4.21 51.25) = 50.739% kept
O T QG2 VAL 84 - HA VAL 84 8.333% * 38.1773% (0.70 10.0 10.00 4.26 51.25) = 38.177% kept
QG2 THR 10 - HA VAL 84 8.333% * 6.3590% (0.70 1.0 1.00 3.31 7.42) = 6.359% kept
QG2 VAL 39 - HA VAL 84 8.333% * 1.8822% (0.89 1.0 1.00 0.78 0.15) = 1.882% kept
QG2 ILE 9 - HA VAL 84 8.333% * 1.7598% (0.91 1.0 1.00 0.71 0.10) = 1.760% kept
T QD2 LEU 37 - HA VAL 84 8.333% * 0.4715% (0.86 1.0 10.00 0.02 0.02) = 0.472%
QG2 ILE 79 - HA VAL 84 8.333% * 0.4305% (0.66 1.0 1.00 0.24 0.02) = 0.431%
QD1 ILE 9 - HA VAL 84 8.333% * 0.0521% (0.95 1.0 1.00 0.02 0.10) = 0.052%
QD1 LEU 68 - HA VAL 84 8.333% * 0.0497% (0.91 1.0 1.00 0.02 0.72) = 0.050%
QD1 LEU 50 - HA VAL 84 8.333% * 0.0319% (0.58 1.0 1.00 0.02 0.02) = 0.032%
HG LEU 71 - HA VAL 84 8.333% * 0.0277% (0.50 1.0 1.00 0.02 0.02) = 0.028%
QD1 LEU 7 - HA VAL 84 8.333% * 0.0197% (0.36 1.0 1.00 0.02 0.02) = 0.020%
Peak 2658 (0.68, 4.17, 62.90 ppm):
8 chemical-shift based assignments, quality = 0.376, support = 2.46, residual support = 6.99:
QG1 VAL 82 - HA VAL 84 12.500% * 49.3486% (0.50 1.83 7.14) = 49.349% kept
QG2 THR 10 - HA VAL 84 12.500% * 46.6125% (0.26 3.31 7.42) = 46.613% kept
QD1 ILE 79 - HA VAL 84 12.500% * 2.9634% (0.15 0.37 0.02) = 2.963% kept
QD1 LEU 31 - HA VAL 84 12.500% * 0.3502% (0.33 0.02 0.11) = 0.350%
QD1 ILE 48 - HA VAL 84 12.500% * 0.2286% (0.21 0.02 0.02) = 0.229%
QG2 VAL 73 - HA VAL 84 12.500% * 0.1798% (0.17 0.02 0.02) = 0.180%
QG2 VAL 4 - HA VAL 84 12.500% * 0.1584% (0.15 0.02 0.02) = 0.158%
QD1 LEU 57 - HA VAL 84 12.500% * 0.1584% (0.15 0.02 0.02) = 0.158%
Peak 2659 (0.97, 2.26, 31.51 ppm):
5 chemical-shift based assignments, quality = 0.535, support = 1.93, residual support = 6.72:
QG2 THR 10 - HB VAL 84 20.000% * 69.4612% (0.61 2.23 7.42) = 69.461% kept
QG2 THR 41 - HB VAL 84 20.000% * 25.1565% (0.33 1.49 6.21) = 25.156% kept
QG2 VAL 43 - HB VAL 84 20.000% * 4.8308% (0.58 0.16 0.02) = 4.831% kept
HG LEU 57 - HB VAL 84 20.000% * 0.2877% (0.28 0.02 0.02) = 0.288%
HG3 ARG+ 74 - HB VAL 84 20.000% * 0.2638% (0.26 0.02 0.02) = 0.264%
Peak 2660 (0.85, 2.26, 31.51 ppm):
12 chemical-shift based assignments, quality = 0.536, support = 3.87, residual support = 46.0:
O T QG1 VAL 84 - HB VAL 84 8.333% * 50.8747% (0.61 10.0 10.00 4.15 51.25) = 50.875% kept
O T QG2 VAL 84 - HB VAL 84 8.333% * 38.2798% (0.46 10.0 10.00 4.18 51.25) = 38.280% kept
QG2 THR 10 - HB VAL 84 8.333% * 4.2889% (0.46 1.0 1.00 2.23 7.42) = 4.289% kept
QG2 ILE 79 - HB VAL 84 8.333% * 2.2652% (0.43 1.0 1.00 1.25 0.02) = 2.265% kept
QG2 ILE 9 - HB VAL 84 8.333% * 2.1331% (0.59 1.0 1.00 0.86 0.10) = 2.133% kept
QG2 VAL 39 - HB VAL 84 8.333% * 1.9294% (0.58 1.0 1.00 0.79 0.15) = 1.929% kept
QD1 ILE 9 - HB VAL 84 8.333% * 0.0522% (0.62 1.0 1.00 0.02 0.10) = 0.052%
QD1 LEU 68 - HB VAL 84 8.333% * 0.0499% (0.59 1.0 1.00 0.02 0.72) = 0.050%
QD2 LEU 37 - HB VAL 84 8.333% * 0.0473% (0.56 1.0 1.00 0.02 0.02) = 0.047%
QD1 LEU 50 - HB VAL 84 8.333% * 0.0320% (0.38 1.0 1.00 0.02 0.02) = 0.032%
HG LEU 71 - HB VAL 84 8.333% * 0.0277% (0.33 1.0 1.00 0.02 0.02) = 0.028%
QD1 LEU 7 - HB VAL 84 8.333% * 0.0198% (0.24 1.0 1.00 0.02 0.02) = 0.020%
Peak 2661 (0.83, 2.26, 31.51 ppm):
11 chemical-shift based assignments, quality = 0.428, support = 3.85, residual support = 45.5:
O T QG2 VAL 84 - HB VAL 84 9.091% * 54.7887% (0.50 10.0 10.00 4.18 51.25) = 54.789% kept
O T QG1 VAL 84 - HB VAL 84 9.091% * 33.3050% (0.31 10.0 10.00 4.15 51.25) = 33.305% kept
QG2 THR 10 - HB VAL 84 9.091% * 5.0942% (0.42 1.0 1.00 2.23 7.42) = 5.094% kept
QG2 ILE 79 - HB VAL 84 9.091% * 3.5752% (0.52 1.0 1.00 1.25 0.02) = 3.575% kept
QG2 ILE 9 - HB VAL 84 9.091% * 1.5398% (0.33 1.0 1.00 0.86 0.10) = 1.540% kept
QG2 VAL 39 - HB VAL 84 9.091% * 1.5358% (0.36 1.0 1.00 0.79 0.15) = 1.536% kept
HG LEU 71 - HB VAL 84 9.091% * 0.0647% (0.59 1.0 1.00 0.02 0.02) = 0.065%
QD2 LEU 61 - HB VAL 84 9.091% * 0.0443% (0.41 1.0 1.00 0.02 0.02) = 0.044%
QD1 ILE 9 - HB VAL 84 9.091% * 0.0281% (0.26 1.0 1.00 0.02 0.10) = 0.028%
QD1 LEU 68 - HB VAL 84 9.091% * 0.0135% (0.12 1.0 1.00 0.02 0.72) = 0.014%
QD2 LEU 37 - HB VAL 84 9.091% * 0.0106% (0.10 1.0 1.00 0.02 0.02) = 0.011%
Peak 2662 (0.69, 2.26, 31.51 ppm):
7 chemical-shift based assignments, quality = 0.37, support = 2.01, residual support = 6.28:
QG1 VAL 82 - HB VAL 84 14.286% * 63.2042% (0.48 2.23 7.14) = 63.204% kept
QG2 THR 10 - HB VAL 84 14.286% * 23.7545% (0.18 2.23 7.42) = 23.754% kept
QD1 ILE 79 - HB VAL 84 14.286% * 8.5413% (0.19 0.74 0.02) = 8.541% kept
QG2 VAL 4 - HB VAL 84 14.286% * 3.8870% (0.19 0.34 0.02) = 3.887% kept
QG2 VAL 73 - HB VAL 84 14.286% * 0.2535% (0.21 0.02 0.02) = 0.253%
QD1 LEU 57 - HB VAL 84 14.286% * 0.2294% (0.19 0.02 0.02) = 0.229%
QD1 LEU 31 - HB VAL 84 14.286% * 0.1301% (0.11 0.02 0.11) = 0.130%
Peak 2663 (3.87, 0.85, 63.55 ppm):
12 chemical-shift based assignments, quality = 0.9, support = 1.54, residual support = 6.16:
T HB THR 41 - QG1 VAL 84 8.333% * 50.4000% (0.99 10.00 1.41 6.21) = 50.400% kept
T HA LEU 68 - QG1 VAL 84 8.333% * 32.3801% (0.80 10.00 1.12 0.72) = 32.380% kept
HB3 SER 45 - QG1 VAL 84 8.333% * 11.3110% (0.80 1.00 3.93 24.65) = 11.311% kept
T HA VAL 39 - QG1 VAL 84 8.333% * 3.0449% (1.00 10.00 0.08 0.15) = 3.045% kept
HB3 SER 67 - QG1 VAL 84 8.333% * 2.2190% (0.90 1.00 0.69 0.15) = 2.219% kept
HA1 GLY 108 - QG1 VAL 84 8.333% * 0.2832% (0.95 1.00 0.08 0.02) = 0.283%
HA VAL 38 - QG1 VAL 84 8.333% * 0.2205% (0.22 1.00 0.28 0.02) = 0.221%
QB SER 95 - QG1 VAL 84 8.333% * 0.0713% (0.99 1.00 0.02 0.02) = 0.071%
HD2 PRO 17 - QG1 VAL 84 8.333% * 0.0222% (0.31 1.00 0.02 0.02) = 0.022%
HA LYS+ 33 - QG1 VAL 84 8.333% * 0.0200% (0.28 1.00 0.02 0.02) = 0.020%
QB SER 103 - QG1 VAL 84 8.333% * 0.0179% (0.25 1.00 0.02 0.02) = 0.018%
HA1 GLY 64 - QG1 VAL 84 8.333% * 0.0097% (0.14 1.00 0.02 0.02) = 0.010%
Peak 2664 (3.87, 0.83, 60.63 ppm):
10 chemical-shift based assignments, quality = 0.836, support = 2.36, residual support = 6.68:
T HB THR 41 - QG2 VAL 84 10.000% * 49.3710% (0.80 10.00 2.55 6.21) = 49.371% kept
T HA LEU 68 - QG2 VAL 84 10.000% * 33.6076% (0.89 10.00 1.22 0.72) = 33.608% kept
HB3 SER 45 - QG2 VAL 84 10.000% * 13.6455% (0.89 1.00 4.97 24.65) = 13.646% kept
HB3 SER 67 - QG2 VAL 84 10.000% * 2.1121% (0.92 1.00 0.74 0.15) = 2.112% kept
T HA VAL 39 - QG2 VAL 84 10.000% * 0.5254% (0.85 10.00 0.02 0.15) = 0.525%
HA VAL 38 - QG2 VAL 84 10.000% * 0.3256% (0.38 1.00 0.28 0.02) = 0.326%
HA1 GLY 108 - QG2 VAL 84 10.000% * 0.2364% (0.92 1.00 0.08 0.02) = 0.236%
HA LYS+ 33 - QG2 VAL 84 10.000% * 0.1182% (0.45 1.00 0.09 0.02) = 0.118%
QB SER 95 - QG2 VAL 84 10.000% * 0.0494% (0.80 1.00 0.02 0.02) = 0.049%
HD2 PRO 17 - QG2 VAL 84 10.000% * 0.0088% (0.14 1.00 0.02 0.02) = 0.009%
Peak 2665 (8.64, 2.26, 31.51 ppm):
3 chemical-shift based assignments, quality = 0.472, support = 4.62, residual support = 42.8:
O HN VAL 84 - HB VAL 84 33.333% * 69.9720% (0.43 10.0 4.48 51.25) = 69.972% kept
HN THR 85 - HB VAL 84 33.333% * 26.5905% (0.62 1.0 5.33 25.23) = 26.590% kept
HN VAL 82 - HB VAL 84 33.333% * 3.4375% (0.19 1.0 2.19 7.14) = 3.437% kept
Peak 2666 (8.64, 0.85, 63.55 ppm):
3 chemical-shift based assignments, quality = 0.833, support = 5.05, residual support = 32.2:
HN THR 85 - QG1 VAL 84 33.333% * 59.9801% (0.98 5.74 25.23) = 59.980% kept
HN VAL 84 - QG1 VAL 84 33.333% * 32.1982% (0.69 4.40 51.25) = 32.198% kept
HN VAL 82 - QG1 VAL 84 33.333% * 7.8216% (0.31 2.38 7.14) = 7.822% kept
Peak 2667 (8.65, 0.83, 60.63 ppm):
3 chemical-shift based assignments, quality = 0.816, support = 5.09, residual support = 34.0:
HN THR 85 - QG2 VAL 84 33.333% * 57.3307% (0.92 5.66 25.23) = 57.331% kept
HN VAL 84 - QG2 VAL 84 33.333% * 37.3075% (0.74 4.60 51.25) = 37.308% kept
HN VAL 82 - QG2 VAL 84 33.333% * 5.3617% (0.21 2.38 7.14) = 5.362% kept
Peak 2668 (9.06, 0.83, 60.63 ppm):
1 chemical-shift based assignment, quality = 0.891, support = 5.06, residual support = 13.6:
HN ARG+ 47 - QG2 VAL 84 100.000% *100.0000% (0.89 5.06 13.60) = 100.000% kept
Peak 2669 (3.87, 1.22, 63.55 ppm):
10 chemical-shift based assignments, quality = 0.91, support = 3.04, residual support = 13.7:
T HB3 SER 45 - QG2 THR 85 10.000% * 84.5108% (0.94 10.00 3.46 16.13) = 84.511% kept
HA LEU 68 - QG2 THR 85 10.000% * 5.3413% (0.94 1.00 1.26 0.42) = 5.341% kept
T HA VAL 38 - QG2 THR 85 10.000% * 3.9326% (0.37 10.00 0.23 0.02) = 3.933% kept
HB THR 41 - QG2 THR 85 10.000% * 3.5024% (0.89 1.00 0.87 0.73) = 3.502% kept
HB3 SER 67 - QG2 THR 85 10.000% * 1.6052% (0.99 1.00 0.36 0.02) = 1.605% kept
HA1 GLY 108 - QG2 THR 85 10.000% * 0.6368% (1.00 1.00 0.14 0.02) = 0.637%
HA VAL 39 - QG2 THR 85 10.000% * 0.3351% (0.94 1.00 0.08 0.02) = 0.335%
QB SER 95 - QG2 THR 85 10.000% * 0.0801% (0.89 1.00 0.02 0.02) = 0.080%
HA LYS+ 33 - QG2 THR 85 10.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.040%
HD2 PRO 17 - QG2 THR 85 10.000% * 0.0156% (0.17 1.00 0.02 0.02) = 0.016%
Peak 2670 (4.21, 1.22, 63.55 ppm):
10 chemical-shift based assignments, quality = 0.579, support = 3.15, residual support = 26.1:
O T HB THR 85 - QG2 THR 85 10.000% * 51.1241% (0.61 10.0 10.00 3.28 26.39) = 51.124% kept
O T HA THR 85 - QG2 THR 85 10.000% * 47.7208% (0.56 10.0 10.00 3.08 26.39) = 47.721% kept
T HB THR 2 - QG2 THR 85 10.000% * 0.7781% (0.92 1.0 10.00 0.02 0.02) = 0.778%
HA LYS+ 92 - QG2 THR 85 10.000% * 0.0778% (0.92 1.0 1.00 0.02 0.02) = 0.078%
HA LYS+ 99 - QG2 THR 85 10.000% * 0.0778% (0.92 1.0 1.00 0.02 0.02) = 0.078%
HA THR 2 - QG2 THR 85 10.000% * 0.0731% (0.87 1.0 1.00 0.02 0.02) = 0.073%
HA1 GLY 76 - QG2 THR 85 10.000% * 0.0704% (0.83 1.0 1.00 0.02 0.02) = 0.070%
HA ALA 116 - QG2 THR 85 10.000% * 0.0378% (0.45 1.0 1.00 0.02 0.02) = 0.038%
HA GLU- 3 - QG2 THR 85 10.000% * 0.0288% (0.34 1.0 1.00 0.02 0.02) = 0.029%
HA GLU- 101 - QG2 THR 85 10.000% * 0.0114% (0.14 1.0 1.00 0.02 0.02) = 0.011%
Peak 2671 (8.20, 1.22, 63.55 ppm):
9 chemical-shift based assignments, quality = 0.578, support = 3.31, residual support = 16.7:
HN GLY 86 - QG2 THR 85 11.111% * 53.7325% (0.61 4.58 29.58) = 53.732% kept
HN GLY 87 - QG2 THR 85 11.111% * 27.3838% (0.56 2.50 2.83) = 27.384% kept
HN GLY 64 - QG2 THR 85 11.111% * 12.4623% (0.61 1.06 0.44) = 12.462% kept
HN GLY 108 - QG2 THR 85 11.111% * 3.6201% (0.25 0.75 0.02) = 3.620% kept
HN LEU 31 - QG2 THR 85 11.111% * 2.0888% (0.65 0.17 0.02) = 2.089% kept
HN ARG+ 115 - QG2 THR 85 11.111% * 0.3232% (0.83 0.02 0.02) = 0.323%
HN ASP- 93 - QG2 THR 85 11.111% * 0.1735% (0.45 0.02 0.02) = 0.173%
HN MET 96 - QG2 THR 85 11.111% * 0.1194% (0.31 0.02 0.02) = 0.119%
HN LYS+ 99 - QG2 THR 85 11.111% * 0.0965% (0.25 0.02 0.02) = 0.096%
Peak 2672 (8.64, 1.22, 63.55 ppm):
3 chemical-shift based assignments, quality = 0.907, support = 4.3, residual support = 25.8:
HN THR 85 - QG2 THR 85 33.333% * 64.2892% (1.00 4.82 26.39) = 64.289% kept
HN VAL 84 - QG2 THR 85 33.333% * 35.0665% (0.76 3.43 25.23) = 35.066% kept
HN VAL 82 - QG2 THR 85 33.333% * 0.6444% (0.25 0.19 0.30) = 0.644%
Peak 2673 (1.06, 1.84, 46.40 ppm):
4 chemical-shift based assignments, quality = 0.865, support = 4.9, residual support = 65.8:
O T HB3 LEU 50 - HB2 LEU 50 25.000% * 49.7393% (0.88 10.0 10.00 6.27 124.86) = 49.739% kept
T QG2 THR 10 - HB2 LEU 50 25.000% * 48.9495% (0.86 1.0 10.00 3.63 7.54) = 48.950% kept
QB ALA 81 - HB2 LEU 50 25.000% * 1.2615% (0.53 1.0 1.00 0.83 1.74) = 1.261% kept
QD2 LEU 71 - HB2 LEU 50 25.000% * 0.0497% (0.88 1.0 1.00 0.02 0.02) = 0.050%
Peak 2674 (1.38, 1.84, 46.40 ppm):
8 chemical-shift based assignments, quality = 0.605, support = 3.3, residual support = 6.04:
T HB3 LYS+ 58 - HB2 LEU 50 12.500% * 68.6657% (0.70 10.00 3.60 6.60) = 68.666% kept
T QG2 THR 10 - HB2 LEU 50 12.500% * 19.2302% (0.20 10.00 3.63 7.54) = 19.230% kept
HG LEU 28 - HB2 LEU 50 12.500% * 5.2650% (0.81 1.00 1.33 0.47) = 5.265% kept
QG LYS+ 119 - HB2 LEU 50 12.500% * 4.0803% (0.79 1.00 1.06 0.56) = 4.080% kept
HB2 ARG+ 74 - HB2 LEU 50 12.500% * 2.0352% (0.43 1.00 0.98 0.40) = 2.035% kept
HG3 ARG+ 47 - HB2 LEU 50 12.500% * 0.6582% (0.24 1.00 0.55 0.16) = 0.658%
HB3 LEU 7 - HB2 LEU 50 12.500% * 0.0417% (0.43 1.00 0.02 0.02) = 0.042%
QG LYS+ 109 - HB2 LEU 50 12.500% * 0.0238% (0.24 1.00 0.02 0.02) = 0.024%
Peak 2675 (1.38, 1.06, 46.40 ppm):
9 chemical-shift based assignments, quality = 0.639, support = 2.49, residual support = 4.22:
HB3 LYS+ 58 - HB3 LEU 50 11.111% * 47.1502% (0.71 3.59 6.60) = 47.150% kept
QG LYS+ 119 - HB3 LEU 50 11.111% * 17.4156% (0.83 1.14 0.56) = 17.416% kept
QG2 THR 10 - HB3 LEU 50 11.111% * 12.1403% (0.19 3.40 7.54) = 12.140% kept
HG LEU 28 - HB3 LEU 50 11.111% * 12.0022% (0.76 0.86 0.47) = 12.002% kept
HB2 ARG+ 74 - HB3 LEU 50 11.111% * 7.4061% (0.50 0.81 0.40) = 7.406% kept
HG3 ARG+ 47 - HB3 LEU 50 11.111% * 2.2738% (0.20 0.63 0.16) = 2.274% kept
QB ALA 65 - HB3 LEU 50 11.111% * 1.4070% (0.14 0.56 0.02) = 1.407% kept
HB3 LEU 7 - HB3 LEU 50 11.111% * 0.1329% (0.36 0.02 0.02) = 0.133%
QG LYS+ 109 - HB3 LEU 50 11.111% * 0.0720% (0.20 0.02 0.02) = 0.072%
Peak 2676 (1.84, 1.06, 46.40 ppm):
9 chemical-shift based assignments, quality = 0.847, support = 6.01, residual support = 119.4:
O T HB2 LEU 50 - HB3 LEU 50 11.111% * 95.6442% (0.87 10.0 10.00 6.27 124.86) = 95.644% kept
HB VAL 82 - HB3 LEU 50 11.111% * 2.4011% (0.60 1.0 1.00 0.72 1.23) = 2.401% kept
HB2 LEU 35 - HB3 LEU 50 11.111% * 0.8494% (0.50 1.0 1.00 0.31 0.02) = 0.849%
HG LEU 35 - HB3 LEU 50 11.111% * 0.8192% (0.50 1.0 1.00 0.30 0.02) = 0.819%
HG2 LYS+ 32 - HB3 LEU 50 11.111% * 0.0913% (0.83 1.0 1.00 0.02 0.02) = 0.091%
QB LYS+ 32 - HB3 LEU 50 11.111% * 0.0663% (0.60 1.0 1.00 0.02 0.02) = 0.066%
HG3 PRO 17 - HB3 LEU 50 11.111% * 0.0624% (0.57 1.0 1.00 0.02 0.02) = 0.062%
HB3 MET 46 - HB3 LEU 50 11.111% * 0.0362% (0.33 1.0 1.00 0.02 0.02) = 0.036%
HB2 LYS+ 58 - HB3 LEU 50 11.111% * 0.0298% (0.27 1.0 1.00 0.02 6.60) = 0.030%
Peak 2677 (0.63, 4.04, 51.25 ppm):
5 chemical-shift based assignments, quality = 0.372, support = 3.41, residual support = 13.4:
QB ALA 24 - HD2 PRO 23 20.000% * 47.1377% (0.41 4.45 24.86) = 47.138% kept
QG1 VAL 4 - HD2 PRO 23 20.000% * 30.3891% (0.49 2.40 4.96) = 30.389% kept
QD1 ILE 48 - HD2 PRO 23 20.000% * 10.1950% (0.20 1.95 0.68) = 10.195% kept
QG2 THR 10 - HD2 PRO 23 20.000% * 9.2607% (0.09 3.88 0.89) = 9.261% kept
QD1 LEU 31 - HD2 PRO 23 20.000% * 3.0175% (0.14 0.86 0.27) = 3.017% kept
Peak 2678 (1.39, 4.29, 23.75 ppm):
7 chemical-shift based assignments, quality = 0.376, support = 3.36, residual support = 22.4:
HG LEU 28 - HB2 SER 27 14.286% * 65.1921% (0.35 4.70 33.81) = 65.192% kept
QB ALA 65 - HB2 SER 27 14.286% * 18.9635% (0.52 0.91 1.29) = 18.963% kept
QG2 THR 10 - HB2 SER 27 14.286% * 9.2632% (0.18 1.27 0.60) = 9.263% kept
HB2 ARG+ 74 - HB2 SER 27 14.286% * 3.3170% (0.90 0.09 0.02) = 3.317% kept
HG3 LYS+ 66 - HB2 SER 27 14.286% * 1.9769% (0.21 0.24 0.64) = 1.977% kept
HB3 LYS+ 58 - HB2 SER 27 14.286% * 0.6461% (0.81 0.02 0.38) = 0.646%
QG LYS+ 119 - HB2 SER 27 14.286% * 0.6413% (0.80 0.02 0.02) = 0.641%
Peak 2679 (5.16, 1.58, 27.31 ppm):
2 chemical-shift based assignments, quality = 0.368, support = 1.34, residual support = 1.53:
HA PHE 51 - HG2 ARG+ 47 50.000% * 97.6558% (0.36 1.37 1.56) = 97.656% kept
HA LEU 7 - HG2 ARG+ 47 50.000% * 2.3442% (0.60 0.02 0.02) = 2.344% kept
Peak 2680 (4.53, 0.83, 60.63 ppm):
10 chemical-shift based assignments, quality = 0.887, support = 3.53, residual support = 22.4:
T HA SER 45 - QG2 VAL 84 10.000% * 88.4342% (0.90 10.00 3.74 24.65) = 88.434% kept
HA THR 41 - QG2 VAL 84 10.000% * 9.3877% (0.80 1.00 2.40 6.21) = 9.388% kept
HA PRO 23 - QG2 VAL 84 10.000% * 1.3353% (0.87 1.00 0.31 0.02) = 1.335% kept
T HA TYR 100 - QG2 VAL 84 10.000% * 0.5472% (0.56 10.00 0.02 0.02) = 0.547%
HA LYS+ 20 - QG2 VAL 84 10.000% * 0.0894% (0.91 1.00 0.02 0.02) = 0.089%
HA PHE 91 - QG2 VAL 84 10.000% * 0.0871% (0.89 1.00 0.02 0.02) = 0.087%
HB THR 11 - QG2 VAL 84 10.000% * 0.0404% (0.41 1.00 0.02 0.14) = 0.040%
HB THR 10 - QG2 VAL 84 10.000% * 0.0308% (0.31 1.00 0.02 7.42) = 0.031%
HA ASP- 93 - QG2 VAL 84 10.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.028%
HA MET 96 - QG2 VAL 84 10.000% * 0.0201% (0.21 1.00 0.02 0.02) = 0.020%
Peak 2681 (4.18, 4.18, 63.55 ppm):
1 diagonal assignment:
* HA THR 85 - HA THR 85 (0.20) kept
Peak 2682 (8.65, 4.18, 63.55 ppm):
3 chemical-shift based assignments, quality = 0.205, support = 4.06, residual support = 26.2:
O HN THR 85 - HA THR 85 33.333% * 87.4447% (0.21 10.0 4.13 26.39) = 87.445% kept
HN VAL 84 - HA THR 85 33.333% * 12.5358% (0.17 1.0 3.58 25.23) = 12.536% kept
HN VAL 82 - HA THR 85 33.333% * 0.0195% (0.05 1.0 0.02 0.30) = 0.019%
Peak 2683 (8.19, 4.18, 63.55 ppm):
9 chemical-shift based assignments, quality = 0.196, support = 3.45, residual support = 26.3:
O HN GLY 86 - HA THR 85 11.111% * 88.2492% (0.20 10.0 3.76 29.58) = 88.249% kept
HN GLY 87 - HA THR 85 11.111% * 5.9997% (0.19 1.0 1.39 2.83) = 6.000% kept
HN GLY 64 - HA THR 85 11.111% * 4.7663% (0.20 1.0 1.08 0.44) = 4.766% kept
HN LEU 31 - HA THR 85 11.111% * 0.7513% (0.20 1.0 0.17 0.02) = 0.751%
HN MET 96 - HA THR 85 11.111% * 0.0641% (0.14 1.0 0.02 0.02) = 0.064%
HN LYS+ 99 - HA THR 85 11.111% * 0.0566% (0.13 1.0 0.02 0.02) = 0.057%
HN GLY 108 - HA THR 85 11.111% * 0.0566% (0.13 1.0 0.02 0.02) = 0.057%
HN ARG+ 115 - HA THR 85 11.111% * 0.0418% (0.09 1.0 0.02 0.02) = 0.042%
HN ASP- 93 - HA THR 85 11.111% * 0.0144% (0.03 1.0 0.02 0.02) = 0.014%
Peak 2684 (1.23, 4.18, 63.55 ppm):
4 chemical-shift based assignments, quality = 0.184, support = 3.01, residual support = 24.8:
O T QG2 THR 85 - HA THR 85 25.000% * 93.7591% (0.19 10.0 10.00 3.08 26.39) = 93.759% kept
QG2 THR 10 - HA THR 85 25.000% * 6.1458% (0.12 1.0 1.00 2.00 1.67) = 6.146% kept
HB3 LEU 61 - HA THR 85 25.000% * 0.0718% (0.14 1.0 1.00 0.02 0.02) = 0.072%
HG LEU 31 - HA THR 85 25.000% * 0.0233% (0.05 1.0 1.00 0.02 0.02) = 0.023%
Peak 2685 (8.18, 3.93, 45.75 ppm):
30 chemical-shift based assignments, quality = 0.7, support = 1.5, residual support = 2.03:
O HN GLY 86 - QA GLY 86 3.333% * 50.0031% (0.76 10.0 1.87 2.68) = 50.003% kept
O HN GLY 87 - QA GLY 86 3.333% * 32.9035% (0.78 10.0 1.20 1.27) = 32.903% kept
O HN GLY 87 - QA GLY 87 3.333% * 9.1422% (0.26 10.0 1.00 1.11) = 9.142% kept
HN LEU 31 - QA GLY 86 3.333% * 3.5004% (0.74 1.0 1.35 2.86) = 3.500% kept
HN GLY 64 - QA GLY 86 3.333% * 1.5126% (0.76 1.0 0.57 0.02) = 1.513% kept
HN LEU 31 - QA GLY 87 3.333% * 1.4251% (0.25 1.0 1.64 4.99) = 1.425% kept
HN GLY 86 - QA GLY 87 3.333% * 0.5789% (0.25 1.0 0.65 1.27) = 0.579%
HN LEU 31 - HA2 GLY 76 3.333% * 0.2401% (0.74 1.0 0.09 0.02) = 0.240%
HN MET 96 - HA2 GLY 76 3.333% * 0.0579% (0.82 1.0 0.02 0.02) = 0.058%
HN MET 96 - QA GLY 86 3.333% * 0.0574% (0.82 1.0 0.02 0.02) = 0.057%
HN LYS+ 99 - HA2 GLY 76 3.333% * 0.0563% (0.80 1.0 0.02 0.02) = 0.056%
HN GLY 108 - HA2 GLY 76 3.333% * 0.0563% (0.80 1.0 0.02 0.02) = 0.056%
HN LYS+ 99 - QA GLY 86 3.333% * 0.0559% (0.79 1.0 0.02 0.02) = 0.056%
HN GLY 108 - QA GLY 86 3.333% * 0.0559% (0.79 1.0 0.02 0.02) = 0.056%
HN GLY 87 - HA2 GLY 76 3.333% * 0.0552% (0.78 1.0 0.02 0.02) = 0.055%
HN GLY 64 - HA2 GLY 76 3.333% * 0.0539% (0.77 1.0 0.02 0.02) = 0.054%
HN GLY 86 - HA2 GLY 76 3.333% * 0.0539% (0.77 1.0 0.02 0.02) = 0.054%
HN TYR 107 - HA2 GLY 76 3.333% * 0.0240% (0.34 1.0 0.02 0.02) = 0.024%
HN TYR 107 - QA GLY 86 3.333% * 0.0238% (0.34 1.0 0.02 0.02) = 0.024%
HN MET 96 - QA GLY 87 3.333% * 0.0192% (0.27 1.0 0.02 0.02) = 0.019%
HN GLY 108 - QA GLY 87 3.333% * 0.0187% (0.27 1.0 0.02 0.02) = 0.019%
HN LYS+ 99 - QA GLY 87 3.333% * 0.0187% (0.27 1.0 0.02 0.02) = 0.019%
HN GLY 64 - QA GLY 87 3.333% * 0.0178% (0.25 1.0 0.02 0.02) = 0.018%
HN SER 113 - HA2 GLY 76 3.333% * 0.0162% (0.23 1.0 0.02 0.02) = 0.016%
HN SER 113 - QA GLY 86 3.333% * 0.0161% (0.23 1.0 0.02 0.02) = 0.016%
HN ALA 116 - HA2 GLY 76 3.333% * 0.0102% (0.15 1.0 0.02 0.02) = 0.010%
HN ALA 116 - QA GLY 86 3.333% * 0.0101% (0.14 1.0 0.02 0.02) = 0.010%
HN TYR 107 - QA GLY 87 3.333% * 0.0079% (0.11 1.0 0.02 0.02) = 0.008%
HN SER 113 - QA GLY 87 3.333% * 0.0054% (0.08 1.0 0.02 0.02) = 0.005%
HN ALA 116 - QA GLY 87 3.333% * 0.0034% (0.05 1.0 0.02 0.02) = 0.003%
Peak 2686 (8.19, 3.95, 45.43 ppm):
27 chemical-shift based assignments, quality = 0.515, support = 1.31, residual support = 1.89:
O HN GLY 87 - QA GLY 87 3.704% * 40.5878% (0.75 10.0 1.00 1.11) = 40.588% kept
O HN GLY 86 - QA GLY 86 3.704% * 28.4658% (0.28 10.0 1.87 2.68) = 28.466% kept
O HN GLY 87 - QA GLY 86 3.704% * 17.6013% (0.27 10.0 1.20 1.27) = 17.601% kept
HN LEU 31 - QA GLY 87 3.704% * 7.1652% (0.80 1.0 1.64 4.99) = 7.165% kept
HN GLY 86 - QA GLY 87 3.704% * 2.7351% (0.77 1.0 0.65 1.27) = 2.735% kept
HN LEU 31 - QA GLY 86 3.704% * 2.1206% (0.29 1.0 1.35 2.86) = 2.121% kept
HN GLY 64 - QA GLY 86 3.704% * 0.8611% (0.28 1.0 0.57 0.02) = 0.861%
HN GLY 64 - QA GLY 87 3.704% * 0.0843% (0.77 1.0 0.02 0.02) = 0.084%
HN ARG+ 115 - QA GLY 87 3.704% * 0.0550% (0.51 1.0 0.02 0.02) = 0.055%
HN MET 96 - QA GLY 87 3.704% * 0.0550% (0.51 1.0 0.02 0.02) = 0.055%
HN LYS+ 99 - QA GLY 87 3.704% * 0.0473% (0.43 1.0 0.02 0.02) = 0.047%
HN GLY 108 - QA GLY 87 3.704% * 0.0473% (0.43 1.0 0.02 0.02) = 0.047%
HN LEU 31 - HA2 GLY 76 3.704% * 0.0323% (0.06 1.0 0.09 0.02) = 0.032%
HN ASP- 93 - QA GLY 87 3.704% * 0.0216% (0.20 1.0 0.02 0.02) = 0.022%
HN MET 96 - QA GLY 86 3.704% * 0.0199% (0.18 1.0 0.02 0.02) = 0.020%
HN ARG+ 115 - QA GLY 86 3.704% * 0.0199% (0.18 1.0 0.02 0.02) = 0.020%
HN GLY 108 - QA GLY 86 3.704% * 0.0171% (0.16 1.0 0.02 0.02) = 0.017%
HN LYS+ 99 - QA GLY 86 3.704% * 0.0171% (0.16 1.0 0.02 0.02) = 0.017%
HN ASP- 93 - QA GLY 86 3.704% * 0.0078% (0.07 1.0 0.02 0.02) = 0.008%
HN GLY 64 - HA2 GLY 76 3.704% * 0.0068% (0.06 1.0 0.02 0.02) = 0.007%
HN GLY 86 - HA2 GLY 76 3.704% * 0.0068% (0.06 1.0 0.02 0.02) = 0.007%
HN GLY 87 - HA2 GLY 76 3.704% * 0.0066% (0.06 1.0 0.02 0.02) = 0.007%
HN MET 96 - HA2 GLY 76 3.704% * 0.0045% (0.04 1.0 0.02 0.02) = 0.004%
HN ARG+ 115 - HA2 GLY 76 3.704% * 0.0045% (0.04 1.0 0.02 0.02) = 0.004%
HN LYS+ 99 - HA2 GLY 76 3.704% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004%
HN GLY 108 - HA2 GLY 76 3.704% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004%
HN ASP- 93 - HA2 GLY 76 3.704% * 0.0018% (0.02 1.0 0.02 0.02) = 0.002%
Peak 2689 (8.63, 3.93, 45.75 ppm):
18 chemical-shift based assignments, quality = 0.348, support = 1.8, residual support = 20.3:
HN THR 85 - QA GLY 86 5.556% * 63.9180% (0.47 2.09 29.58) = 63.918% kept
HN VAL 84 - QA GLY 86 5.556% * 22.4615% (0.18 1.87 5.41) = 22.461% kept
HN THR 85 - QA GLY 87 5.556% * 5.1229% (0.16 0.50 2.83) = 5.123% kept
HN VAL 84 - QA GLY 87 5.556% * 2.4950% (0.06 0.62 0.96) = 2.495% kept
HN VAL 82 - HA2 GLY 76 5.556% * 0.8711% (0.66 0.02 0.02) = 0.871%
HN VAL 82 - QA GLY 86 5.556% * 0.8635% (0.66 0.02 0.02) = 0.864%
HN THR 85 - HA2 GLY 76 5.556% * 0.6159% (0.47 0.02 0.02) = 0.616%
HN MET 1 - HA2 GLY 76 5.556% * 0.5723% (0.44 0.02 0.02) = 0.572%
HN MET 1 - QA GLY 86 5.556% * 0.5674% (0.43 0.02 0.02) = 0.567%
HN LEU 61 - HA2 GLY 76 5.556% * 0.5295% (0.40 0.02 0.02) = 0.530%
HN LEU 61 - QA GLY 86 5.556% * 0.5249% (0.40 0.02 0.02) = 0.525%
HN VAL 82 - QA GLY 87 5.556% * 0.2884% (0.22 0.02 0.02) = 0.288%
HN VAL 84 - HA2 GLY 76 5.556% * 0.2422% (0.18 0.02 0.02) = 0.242%
HN LEU 57 - HA2 GLY 76 5.556% * 0.2422% (0.18 0.02 0.02) = 0.242%
HN LEU 57 - QA GLY 86 5.556% * 0.2401% (0.18 0.02 0.02) = 0.240%
HN MET 1 - QA GLY 87 5.556% * 0.1895% (0.14 0.02 0.02) = 0.189%
HN LEU 61 - QA GLY 87 5.556% * 0.1753% (0.13 0.02 0.02) = 0.175%
HN LEU 57 - QA GLY 87 5.556% * 0.0802% (0.06 0.02 0.02) = 0.080%
Peak 2690 (8.31, 3.93, 45.75 ppm):
27 chemical-shift based assignments, quality = 0.574, support = 0.216, residual support = 0.0987:
HN LEU 28 - HA2 GLY 76 3.704% * 28.0776% (0.78 0.28 0.02) = 28.078% kept
HN GLN 56 - HA2 GLY 76 3.704% * 22.9877% (0.69 0.26 0.02) = 22.988% kept
HN MET 102 - HA2 GLY 76 3.704% * 17.5957% (0.54 0.26 0.41) = 17.596% kept
HN ASP- 83 - QA GLY 87 3.704% * 4.8296% (0.09 0.40 0.02) = 4.830% kept
HN LEU 28 - QA GLY 87 3.704% * 3.8616% (0.26 0.12 0.02) = 3.862% kept
HN ASP- 83 - QA GLY 86 3.704% * 3.8355% (0.28 0.11 0.02) = 3.835% kept
HN GLN 56 - QA GLY 87 3.704% * 2.8389% (0.23 0.10 0.02) = 2.839% kept
HN VAL 39 - HA2 GLY 76 3.704% * 2.0754% (0.81 0.02 0.02) = 2.075% kept
HN VAL 39 - QA GLY 86 3.704% * 2.0574% (0.81 0.02 0.02) = 2.057% kept
HN LEU 28 - QA GLY 86 3.704% * 1.9855% (0.78 0.02 0.59) = 1.986% kept
HN GLN 56 - QA GLY 86 3.704% * 1.7532% (0.69 0.02 0.02) = 1.753% kept
HN MET 102 - QA GLY 86 3.704% * 1.3578% (0.53 0.02 0.02) = 1.358% kept
HN GLU- 101 - HA2 GLY 76 3.704% * 0.7222% (0.28 0.02 0.02) = 0.722%
HN ASP- 112 - HA2 GLY 76 3.704% * 0.7222% (0.28 0.02 0.02) = 0.722%
HN ASP- 83 - HA2 GLY 76 3.704% * 0.7222% (0.28 0.02 0.02) = 0.722%
HN ASP- 112 - QA GLY 86 3.704% * 0.7160% (0.28 0.02 0.02) = 0.716%
HN GLU- 101 - QA GLY 86 3.704% * 0.7160% (0.28 0.02 0.02) = 0.716%
HN VAL 39 - QA GLY 87 3.704% * 0.6871% (0.27 0.02 0.02) = 0.687%
HN MET 102 - QA GLY 87 3.704% * 0.4535% (0.18 0.02 0.02) = 0.453%
HN GLU- 3 - HA2 GLY 76 3.704% * 0.3708% (0.15 0.02 0.02) = 0.371%
HN GLU- 3 - QA GLY 86 3.704% * 0.3676% (0.14 0.02 0.02) = 0.368%
HN SER 103 - HA2 GLY 76 3.704% * 0.2865% (0.11 0.02 0.02) = 0.287%
HN SER 103 - QA GLY 86 3.704% * 0.2841% (0.11 0.02 0.02) = 0.284%
HN GLU- 101 - QA GLY 87 3.704% * 0.2391% (0.09 0.02 0.02) = 0.239%
HN ASP- 112 - QA GLY 87 3.704% * 0.2391% (0.09 0.02 0.02) = 0.239%
HN GLU- 3 - QA GLY 87 3.704% * 0.1228% (0.05 0.02 0.02) = 0.123%
HN SER 103 - QA GLY 87 3.704% * 0.0949% (0.04 0.02 0.02) = 0.095%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2691 (6.91, 2.77, 39.28 ppm):
4 chemical-shift based assignments, quality = 0.933, support = 2.98, residual support = 39.3:
O HD22 ASN 88 - QB ASN 88 25.000% * 95.0988% (0.96 10.0 3.09 41.31) = 95.099% kept
QD TYR 77 - QB ASN 88 25.000% * 2.0346% (0.31 1.0 1.34 1.15) = 2.035% kept
QD TYR 22 - QB ASN 88 25.000% * 1.5141% (0.45 1.0 0.69 1.03) = 1.514% kept
HN GLY 59 - QB ASN 88 25.000% * 1.3525% (0.56 1.0 0.48 0.66) = 1.353% kept
Peak 2692 (8.33, 2.77, 39.28 ppm):
10 chemical-shift based assignments, quality = 0.709, support = 3.66, residual support = 37.1:
O HN ASN 88 - QB ASN 88 10.000% * 87.9971% (0.68 10.0 3.93 41.31) = 87.997% kept
HN ASP- 83 - QB ASN 88 10.000% * 11.2443% (0.96 1.0 1.82 6.36) = 11.244% kept
HN ASP- 112 - QB ASN 88 10.000% * 0.1236% (0.96 1.0 0.02 0.02) = 0.124%
HN GLU- 101 - QB ASN 88 10.000% * 0.1236% (0.96 1.0 0.02 0.02) = 0.124%
HN GLN 56 - QB ASN 88 10.000% * 0.1070% (0.83 1.0 0.02 0.02) = 0.107%
HN GLU- 3 - QB ASN 88 10.000% * 0.1026% (0.80 1.0 0.02 0.02) = 0.103%
HN ASP- 105 - QB ASN 88 10.000% * 0.0880% (0.68 1.0 0.02 0.02) = 0.088%
HN LEU 28 - QB ASN 88 10.000% * 0.0880% (0.68 1.0 0.02 0.02) = 0.088%
HN VAL 39 - QB ASN 88 10.000% * 0.0777% (0.60 1.0 0.02 0.02) = 0.078%
HN THR 11 - QB ASN 88 10.000% * 0.0481% (0.37 1.0 0.02 0.13) = 0.048%
Peak 2693 (8.47, 2.77, 39.28 ppm):
5 chemical-shift based assignments, quality = 0.895, support = 2.61, residual support = 6.23:
HN GLU- 89 - QB ASN 88 20.000% * 86.1205% (0.99 2.94 7.18) = 86.120% kept
HN LEU 68 - QB ASN 88 20.000% * 5.3810% (0.20 0.92 0.72) = 5.381% kept
HN LYS+ 69 - QB ASN 88 20.000% * 4.5843% (0.60 0.26 0.02) = 4.584% kept
HN GLU- 60 - QB ASN 88 20.000% * 3.6264% (0.22 0.55 0.24) = 3.626% kept
HN ASP- 15 - QB ASN 88 20.000% * 0.2878% (0.48 0.02 0.13) = 0.288%
Peak 2694 (7.62, 2.77, 39.28 ppm):
5 chemical-shift based assignments, quality = 0.941, support = 2.94, residual support = 39.1:
O HD21 ASN 88 - QB ASN 88 20.000% * 94.5468% (0.96 10.0 3.05 41.31) = 94.547% kept
HN TYR 77 - QB ASN 88 20.000% * 4.1586% (0.68 1.0 1.24 1.15) = 4.159% kept
HN ASP- 75 - QB ASN 88 20.000% * 1.1938% (0.48 1.0 0.50 0.02) = 1.194% kept
HN PHE 16 - QB ASN 88 20.000% * 0.0673% (0.68 1.0 0.02 0.02) = 0.067%
HE21 GLN 56 - QB ASN 88 20.000% * 0.0334% (0.34 1.0 0.02 0.02) = 0.033%
Peak 2695 (0.84, 2.77, 39.28 ppm):
12 chemical-shift based assignments, quality = 0.719, support = 1.14, residual support = 1.14:
T QD1 LEU 68 - QB ASN 88 8.333% * 40.4318% (0.52 10.00 0.87 0.72) = 40.432% kept
QG2 VAL 84 - QB ASN 88 8.333% * 12.9267% (0.99 1.00 1.46 1.12) = 12.927% kept
QG2 THR 10 - QB ASN 88 8.333% * 11.5641% (0.69 1.00 1.87 1.63) = 11.564% kept
QG2 ILE 9 - QB ASN 88 8.333% * 10.8201% (0.89 1.00 1.36 2.05) = 10.820% kept
QD1 ILE 9 - QB ASN 88 8.333% * 10.4519% (0.80 1.00 1.47 2.05) = 10.452% kept
QG1 VAL 84 - QB ASN 88 8.333% * 6.7340% (0.86 1.00 0.88 1.12) = 6.734% kept
HG LEU 71 - QB ASN 88 8.333% * 3.4716% (0.94 1.00 0.41 0.02) = 3.472% kept
QG2 ILE 79 - QB ASN 88 8.333% * 2.9227% (0.99 1.00 0.33 0.11) = 2.923% kept
QD2 LEU 37 - QB ASN 88 8.333% * 0.4295% (0.45 1.00 0.11 0.02) = 0.429%
QG2 VAL 39 - QB ASN 88 8.333% * 0.1635% (0.92 1.00 0.02 0.02) = 0.163%
QD2 LEU 61 - QB ASN 88 8.333% * 0.0492% (0.28 1.00 0.02 0.85) = 0.049%
QD1 LEU 50 - QB ASN 88 8.333% * 0.0350% (0.20 1.00 0.02 5.37) = 0.035%
Peak 2696 (4.49, 2.47, 41.22 ppm):
24 chemical-shift based assignments, quality = 0.87, support = 2.25, residual support = 20.0:
O T HA ASP- 90 - HB3 ASP- 90 4.167% * 75.9541% (0.92 10.0 10.00 2.46 25.19) = 75.954% kept
T HA ASP- 90 - QB ASP- 15 4.167% * 11.6387% (0.79 1.0 10.00 0.35 0.02) = 11.639% kept
HA THR 14 - QB ASP- 15 4.167% * 9.8561% (0.72 1.0 1.00 3.31 9.25) = 9.856% kept
HA ALA 13 - QB ASP- 15 4.167% * 1.6858% (0.64 1.0 1.00 0.63 0.02) = 1.686% kept
T HA ASP- 90 - HB3 ASP- 83 4.167% * 0.1877% (0.23 1.0 10.00 0.02 0.02) = 0.188%
HA THR 62 - HB3 ASP- 90 4.167% * 0.0760% (0.92 1.0 1.00 0.02 0.02) = 0.076%
HA THR 14 - HB3 ASP- 90 4.167% * 0.0687% (0.83 1.0 1.00 0.02 0.02) = 0.069%
HA THR 62 - QB ASP- 15 4.167% * 0.0658% (0.79 1.0 1.00 0.02 0.02) = 0.066%
HA ALA 13 - HB3 ASP- 90 4.167% * 0.0614% (0.74 1.0 1.00 0.02 0.02) = 0.061%
HA MET 96 - HB3 ASP- 90 4.167% * 0.0556% (0.67 1.0 1.00 0.02 0.02) = 0.056%
HA MET 96 - QB ASP- 15 4.167% * 0.0482% (0.58 1.0 1.00 0.02 0.02) = 0.048%
HA ASP- 93 - HB3 ASP- 90 4.167% * 0.0465% (0.56 1.0 1.00 0.02 0.02) = 0.046%
HA ASP- 93 - QB ASP- 15 4.167% * 0.0402% (0.49 1.0 1.00 0.02 0.02) = 0.040%
HB THR 11 - HB3 ASP- 90 4.167% * 0.0344% (0.41 1.0 1.00 0.02 0.02) = 0.034%
HA ASP- 44 - HB3 ASP- 90 4.167% * 0.0315% (0.38 1.0 1.00 0.02 0.48) = 0.032%
HB THR 11 - QB ASP- 15 4.167% * 0.0297% (0.36 1.0 1.00 0.02 0.02) = 0.030%
HA ASP- 44 - QB ASP- 15 4.167% * 0.0273% (0.33 1.0 1.00 0.02 0.02) = 0.027%
HA THR 62 - HB3 ASP- 83 4.167% * 0.0188% (0.23 1.0 1.00 0.02 0.02) = 0.019%
HA THR 14 - HB3 ASP- 83 4.167% * 0.0170% (0.20 1.0 1.00 0.02 0.02) = 0.017%
HA ALA 13 - HB3 ASP- 83 4.167% * 0.0152% (0.18 1.0 1.00 0.02 0.02) = 0.015%
HA MET 96 - HB3 ASP- 83 4.167% * 0.0137% (0.17 1.0 1.00 0.02 0.02) = 0.014%
HA ASP- 93 - HB3 ASP- 83 4.167% * 0.0115% (0.14 1.0 1.00 0.02 0.02) = 0.011%
HB THR 11 - HB3 ASP- 83 4.167% * 0.0085% (0.10 1.0 1.00 0.02 0.02) = 0.008%
HA ASP- 44 - HB3 ASP- 83 4.167% * 0.0078% (0.09 1.0 1.00 0.02 0.02) = 0.008%
Peak 2697 (4.49, 2.55, 41.22 ppm):
8 chemical-shift based assignments, quality = 0.906, support = 2.99, residual support = 24.8:
O T HA ASP- 90 - HB2 ASP- 90 12.500% * 98.3491% (0.92 10.0 10.00 3.04 25.19) = 98.349% kept
HA ASP- 44 - HB2 ASP- 90 12.500% * 1.2073% (0.38 1.0 1.00 0.59 0.48) = 1.207% kept
HA THR 62 - HB2 ASP- 90 12.500% * 0.0983% (0.92 1.0 1.00 0.02 0.02) = 0.098%
HA THR 14 - HB2 ASP- 90 12.500% * 0.0890% (0.83 1.0 1.00 0.02 0.02) = 0.089%
HA ALA 13 - HB2 ASP- 90 12.500% * 0.0795% (0.74 1.0 1.00 0.02 0.02) = 0.079%
HA MET 96 - HB2 ASP- 90 12.500% * 0.0721% (0.67 1.0 1.00 0.02 0.02) = 0.072%
HA ASP- 93 - HB2 ASP- 90 12.500% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.060%
HB THR 11 - HB2 ASP- 90 12.500% * 0.0445% (0.41 1.0 1.00 0.02 0.02) = 0.044%
Peak 2698 (8.25, 2.55, 41.22 ppm):
5 chemical-shift based assignments, quality = 0.918, support = 3.4, residual support = 25.0:
O HN ASP- 90 - HB2 ASP- 90 20.000% * 99.4412% (0.92 10.0 3.42 25.19) = 99.441% kept
HN ASP- 70 - HB2 ASP- 90 20.000% * 0.4056% (0.83 1.0 0.09 0.02) = 0.406%
HN ASP- 52 - HB2 ASP- 90 20.000% * 0.0832% (0.77 1.0 0.02 0.15) = 0.083%
HN THR 111 - HB2 ASP- 90 20.000% * 0.0564% (0.52 1.0 0.02 0.02) = 0.056%
HN ASP- 93 - HB2 ASP- 90 20.000% * 0.0135% (0.13 1.0 0.02 0.02) = 0.013%
Peak 2700 (8.25, 4.49, 54.81 ppm):
5 chemical-shift based assignments, quality = 0.871, support = 3.45, residual support = 25.0:
O HN ASP- 90 - HA ASP- 90 20.000% * 99.4412% (0.88 10.0 3.47 25.19) = 99.441% kept
HN ASP- 70 - HA ASP- 90 20.000% * 0.4056% (0.79 1.0 0.09 0.02) = 0.406%
HN ASP- 52 - HA ASP- 90 20.000% * 0.0832% (0.73 1.0 0.02 0.15) = 0.083%
HN THR 111 - HA ASP- 90 20.000% * 0.0564% (0.50 1.0 0.02 0.02) = 0.056%
HN ASP- 93 - HA ASP- 90 20.000% * 0.0135% (0.12 1.0 0.02 0.02) = 0.013%
Peak 2701 (8.06, 4.49, 54.81 ppm):
7 chemical-shift based assignments, quality = 0.849, support = 3.1, residual support = 11.7:
O HN PHE 91 - HA ASP- 90 14.286% * 95.6618% (0.87 10.0 3.20 12.26) = 95.662% kept
HN LYS+ 92 - HA ASP- 90 14.286% * 3.2718% (0.50 1.0 1.20 0.11) = 3.272% kept
HN ASP- 44 - HA ASP- 90 14.286% * 0.7845% (0.22 1.0 0.65 0.48) = 0.785%
HN LEU 35 - HA ASP- 90 14.286% * 0.0965% (0.88 1.0 0.02 0.02) = 0.097%
HN VAL 114 - HA ASP- 90 14.286% * 0.0931% (0.85 1.0 0.02 0.02) = 0.093%
HN ASP- 30 - HA ASP- 90 14.286% * 0.0624% (0.57 1.0 0.02 0.02) = 0.062%
HN ASP- 54 - HA ASP- 90 14.286% * 0.0298% (0.27 1.0 0.02 0.02) = 0.030%
Peak 2702 (8.03, 2.55, 41.22 ppm):
6 chemical-shift based assignments, quality = 0.584, support = 1.66, residual support = 5.03:
HN PHE 91 - HB2 ASP- 90 16.667% * 39.8395% (0.21 3.23 12.26) = 39.839% kept
HN LYS+ 92 - HB2 ASP- 90 16.667% * 36.6895% (0.80 0.76 0.11) = 36.689% kept
HN ASP- 44 - HB2 ASP- 90 16.667% * 22.4880% (0.92 0.41 0.48) = 22.488% kept
HN VAL 114 - HB2 ASP- 90 16.667% * 0.4556% (0.38 0.02 0.02) = 0.456%
HN LEU 35 - HB2 ASP- 90 16.667% * 0.3081% (0.26 0.02 0.02) = 0.308%
HN LYS+ 109 - HB2 ASP- 90 16.667% * 0.2193% (0.18 0.02 0.02) = 0.219%
Peak 2703 (8.26, 2.47, 41.22 ppm):
18 chemical-shift based assignments, quality = 0.866, support = 3.02, residual support = 24.9:
O HN ASP- 90 - HB3 ASP- 90 5.556% * 98.9964% (0.87 10.0 3.05 25.19) = 98.996% kept
HN ASP- 70 - HB3 ASP- 90 5.556% * 0.4739% (0.92 1.0 0.09 0.02) = 0.474%
HN ASP- 70 - QB ASP- 15 5.556% * 0.0904% (0.80 1.0 0.02 0.02) = 0.090%
HN ASP- 90 - QB ASP- 15 5.556% * 0.0857% (0.76 1.0 0.02 0.02) = 0.086%
HN ASP- 52 - HB3 ASP- 90 5.556% * 0.0635% (0.56 1.0 0.02 0.15) = 0.063%
HN ASP- 52 - QB ASP- 15 5.556% * 0.0550% (0.49 1.0 0.02 0.02) = 0.055%
HN THR 111 - HB3 ASP- 90 5.556% * 0.0357% (0.32 1.0 0.02 0.02) = 0.036%
HN THR 111 - QB ASP- 15 5.556% * 0.0309% (0.27 1.0 0.02 0.02) = 0.031%
HN ASP- 55 - HB3 ASP- 90 5.556% * 0.0261% (0.23 1.0 0.02 0.02) = 0.026%
HN ASP- 70 - HB3 ASP- 83 5.556% * 0.0258% (0.23 1.0 0.02 0.02) = 0.026%
HN ASP- 90 - HB3 ASP- 83 5.556% * 0.0245% (0.22 1.0 0.02 0.02) = 0.024%
HN ASP- 55 - QB ASP- 15 5.556% * 0.0226% (0.20 1.0 0.02 0.02) = 0.023%
HN SER 103 - HB3 ASP- 90 5.556% * 0.0183% (0.16 1.0 0.02 0.02) = 0.018%
HN SER 103 - QB ASP- 15 5.556% * 0.0159% (0.14 1.0 0.02 0.02) = 0.016%
HN ASP- 52 - HB3 ASP- 83 5.556% * 0.0157% (0.14 1.0 0.02 0.02) = 0.016%
HN THR 111 - HB3 ASP- 83 5.556% * 0.0088% (0.08 1.0 0.02 0.02) = 0.009%
HN ASP- 55 - HB3 ASP- 83 5.556% * 0.0064% (0.06 1.0 0.02 0.02) = 0.006%
HN SER 103 - HB3 ASP- 83 5.556% * 0.0045% (0.04 1.0 0.02 0.02) = 0.005%
Peak 2704 (8.08, 2.45, 41.54 ppm):
27 chemical-shift based assignments, quality = 0.316, support = 3.14, residual support = 19.6:
O HN ASP- 54 - HB3 ASP- 54 3.704% * 67.1020% (0.17 10.0 3.80 27.51) = 67.102% kept
HN ASP- 54 - HB3 ASP- 83 3.704% * 25.5832% (0.77 1.0 1.70 2.34) = 25.583% kept
HN PHE 91 - HB3 ASP- 90 3.704% * 4.3200% (0.06 1.0 3.66 12.26) = 4.320% kept
HN ASP- 54 - HB3 ASP- 90 3.704% * 1.0590% (0.16 1.0 0.34 0.02) = 1.059% kept
HN LEU 71 - HB3 ASP- 83 3.704% * 0.8160% (0.50 1.0 0.08 0.02) = 0.816%
HN ASP- 30 - HB3 ASP- 83 3.704% * 0.2508% (0.64 1.0 0.02 0.02) = 0.251%
HN THR 106 - HB3 ASP- 83 3.704% * 0.1235% (0.32 1.0 0.02 0.02) = 0.123%
HN PHE 91 - HB3 ASP- 83 3.704% * 0.1127% (0.29 1.0 0.02 0.02) = 0.113%
HN LEU 35 - HB3 ASP- 83 3.704% * 0.0927% (0.24 1.0 0.02 0.02) = 0.093%
HN THR 2 - HB3 ASP- 83 3.704% * 0.0594% (0.15 1.0 0.02 0.02) = 0.059%
HN VAL 114 - HB3 ASP- 83 3.704% * 0.0594% (0.15 1.0 0.02 0.02) = 0.059%
HN ASP- 30 - HB3 ASP- 54 3.704% * 0.0560% (0.14 1.0 0.02 0.02) = 0.056%
HN ASP- 30 - HB3 ASP- 90 3.704% * 0.0526% (0.13 1.0 0.02 0.02) = 0.053%
HN LEU 71 - HB3 ASP- 54 3.704% * 0.0434% (0.11 1.0 0.02 4.80) = 0.043%
HN LEU 71 - HB3 ASP- 90 3.704% * 0.0407% (0.10 1.0 0.02 0.02) = 0.041%
HN LYS+ 119 - HB3 ASP- 83 3.704% * 0.0406% (0.10 1.0 0.02 0.02) = 0.041%
HN THR 106 - HB3 ASP- 54 3.704% * 0.0276% (0.07 1.0 0.02 0.02) = 0.028%
HN THR 106 - HB3 ASP- 90 3.704% * 0.0259% (0.07 1.0 0.02 0.02) = 0.026%
HN PHE 91 - HB3 ASP- 54 3.704% * 0.0252% (0.06 1.0 0.02 0.02) = 0.025%
HN LEU 35 - HB3 ASP- 54 3.704% * 0.0207% (0.05 1.0 0.02 0.02) = 0.021%
HN LEU 35 - HB3 ASP- 90 3.704% * 0.0194% (0.05 1.0 0.02 0.02) = 0.019%
HN THR 2 - HB3 ASP- 54 3.704% * 0.0133% (0.03 1.0 0.02 0.02) = 0.013%
HN VAL 114 - HB3 ASP- 54 3.704% * 0.0133% (0.03 1.0 0.02 0.02) = 0.013%
HN VAL 114 - HB3 ASP- 90 3.704% * 0.0125% (0.03 1.0 0.02 0.02) = 0.012%
HN THR 2 - HB3 ASP- 90 3.704% * 0.0125% (0.03 1.0 0.02 0.02) = 0.012%
HN LYS+ 119 - HB3 ASP- 54 3.704% * 0.0091% (0.02 1.0 0.02 0.02) = 0.009%
HN LYS+ 119 - HB3 ASP- 90 3.704% * 0.0085% (0.02 1.0 0.02 0.02) = 0.009%
Peak 2705 (8.06, 4.52, 58.05 ppm):
14 chemical-shift based assignments, quality = 0.596, support = 3.37, residual support = 43.7:
O HN PHE 91 - HA PHE 91 7.143% * 67.6448% (0.69 10.0 4.20 63.21) = 67.645% kept
O HN LYS+ 92 - HA PHE 91 7.143% * 32.0868% (0.40 10.0 1.66 2.86) = 32.087% kept
HN LEU 35 - HA PHE 91 7.143% * 0.0682% (0.70 1.0 0.02 0.02) = 0.068%
HN VAL 114 - HA PHE 91 7.143% * 0.0659% (0.68 1.0 0.02 0.02) = 0.066%
HN ASP- 30 - HA PHE 91 7.143% * 0.0442% (0.45 1.0 0.02 0.02) = 0.044%
HN ASP- 54 - HA PHE 91 7.143% * 0.0211% (0.22 1.0 0.02 0.02) = 0.021%
HN ASP- 44 - HA PHE 91 7.143% * 0.0170% (0.17 1.0 0.02 0.02) = 0.017%
HN LEU 35 - HA TYR 100 7.143% * 0.0110% (0.11 1.0 0.02 0.02) = 0.011%
HN PHE 91 - HA TYR 100 7.143% * 0.0109% (0.11 1.0 0.02 0.23) = 0.011%
HN VAL 114 - HA TYR 100 7.143% * 0.0106% (0.11 1.0 0.02 0.02) = 0.011%
HN ASP- 30 - HA TYR 100 7.143% * 0.0071% (0.07 1.0 0.02 0.02) = 0.007%
HN LYS+ 92 - HA TYR 100 7.143% * 0.0062% (0.06 1.0 0.02 0.02) = 0.006%
HN ASP- 54 - HA TYR 100 7.143% * 0.0034% (0.03 1.0 0.02 0.02) = 0.003%
HN ASP- 44 - HA TYR 100 7.143% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003%
Peak 2706 (4.51, 3.07, 39.28 ppm):
12 chemical-shift based assignments, quality = 0.305, support = 3.52, residual support = 39.6:
O T HA PHE 91 - HB2 PHE 91 8.333% * 55.5923% (0.15 10.0 10.00 3.84 63.21) = 55.592% kept
HA ASP- 90 - HB2 PHE 91 8.333% * 36.4049% (0.53 1.0 1.00 3.77 12.26) = 36.405% kept
HA THR 14 - HB2 PHE 91 8.333% * 3.9920% (0.66 1.0 1.00 0.33 0.02) = 3.992% kept
HA LYS+ 20 - HB2 PHE 91 8.333% * 1.1355% (0.19 1.0 1.00 0.32 0.02) = 1.135% kept
HA ALA 13 - HB2 PHE 91 8.333% * 0.9668% (0.19 1.0 1.00 0.28 0.02) = 0.967%
HA SER 45 - HB2 PHE 91 8.333% * 0.6262% (0.17 1.0 1.00 0.20 0.02) = 0.626%
HA ASP- 93 - HB2 PHE 91 8.333% * 0.2809% (0.77 1.0 1.00 0.02 0.02) = 0.281%
HA MET 96 - HB2 PHE 91 8.333% * 0.2754% (0.75 1.0 1.00 0.02 0.02) = 0.275%
HB THR 11 - HB2 PHE 91 8.333% * 0.2711% (0.74 1.0 1.00 0.02 0.02) = 0.271%
HA THR 41 - HB2 PHE 91 8.333% * 0.1704% (0.46 1.0 1.00 0.02 0.02) = 0.170%
HA THR 62 - HB2 PHE 91 8.333% * 0.1478% (0.40 1.0 1.00 0.02 0.02) = 0.148%
HA PRO 23 - HB2 PHE 91 8.333% * 0.1367% (0.37 1.0 1.00 0.02 0.02) = 0.137%
Peak 2707 (4.53, 2.98, 39.28 ppm):
22 chemical-shift based assignments, quality = 0.65, support = 3.64, residual support = 60.3:
O T HA PHE 91 - HB3 PHE 91 4.545% * 93.7972% (0.68 10.0 10.00 3.77 63.21) = 93.797% kept
O T HA TYR 100 - HB2 TYR 100 4.545% * 2.6532% (0.02 10.0 10.00 3.90 37.23) = 2.653% kept
HA LYS+ 20 - HB3 PHE 91 4.545% * 1.6335% (0.73 1.0 1.00 0.32 0.02) = 1.634% kept
HA SER 45 - HB3 PHE 91 4.545% * 0.8516% (0.71 1.0 1.00 0.17 0.02) = 0.852%
T HA TYR 100 - HB3 PHE 91 4.545% * 0.4617% (0.33 1.0 10.00 0.02 0.23) = 0.462%
HA PRO 23 - HB3 PHE 91 4.545% * 0.1123% (0.81 1.0 1.00 0.02 0.02) = 0.112%
HA THR 41 - HB3 PHE 91 4.545% * 0.1101% (0.80 1.0 1.00 0.02 0.02) = 0.110%
HB THR 11 - HB3 PHE 91 4.545% * 0.0726% (0.53 1.0 1.00 0.02 0.02) = 0.073%
T HA SER 45 - HB2 TYR 100 4.545% * 0.0560% (0.04 1.0 10.00 0.02 0.02) = 0.056%
HA ASP- 93 - HB3 PHE 91 4.545% * 0.0547% (0.40 1.0 1.00 0.02 0.02) = 0.055%
T HA PHE 91 - HB2 TYR 100 4.545% * 0.0539% (0.04 1.0 10.00 0.02 0.23) = 0.054%
HA MET 96 - HB3 PHE 91 4.545% * 0.0421% (0.31 1.0 1.00 0.02 0.02) = 0.042%
HA THR 14 - HB3 PHE 91 4.545% * 0.0250% (0.18 1.0 1.00 0.02 0.02) = 0.025%
HB THR 10 - HB2 TYR 100 4.545% * 0.0241% (0.01 1.0 1.00 0.38 0.02) = 0.024%
HB THR 10 - HB3 PHE 91 4.545% * 0.0222% (0.16 1.0 1.00 0.02 1.07) = 0.022%
HA PRO 23 - HB2 TYR 100 4.545% * 0.0065% (0.05 1.0 1.00 0.02 0.02) = 0.006%
HA THR 41 - HB2 TYR 100 4.545% * 0.0063% (0.05 1.0 1.00 0.02 0.02) = 0.006%
HA LYS+ 20 - HB2 TYR 100 4.545% * 0.0058% (0.04 1.0 1.00 0.02 1.46) = 0.006%
HB THR 11 - HB2 TYR 100 4.545% * 0.0042% (0.03 1.0 1.00 0.02 0.02) = 0.004%
HA ASP- 93 - HB2 TYR 100 4.545% * 0.0031% (0.02 1.0 1.00 0.02 0.02) = 0.003%
HA MET 96 - HB2 TYR 100 4.545% * 0.0024% (0.02 1.0 1.00 0.02 0.02) = 0.002%
HA THR 14 - HB2 TYR 100 4.545% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.001%
Peak 2708 (8.05, 2.98, 39.28 ppm):
14 chemical-shift based assignments, quality = 0.717, support = 3.8, residual support = 56.9:
O HN PHE 91 - HB3 PHE 91 7.143% * 89.6187% (0.73 10.0 3.95 63.21) = 89.619% kept
HN LYS+ 92 - HB3 PHE 91 7.143% * 10.0570% (0.62 1.0 2.63 2.86) = 10.057% kept
HN VAL 114 - HB3 PHE 91 7.143% * 0.0997% (0.81 1.0 0.02 0.02) = 0.100%
HN LEU 35 - HB3 PHE 91 7.143% * 0.0945% (0.77 1.0 0.02 0.02) = 0.095%
HN ASP- 30 - HB3 PHE 91 7.143% * 0.0448% (0.36 1.0 0.02 0.02) = 0.045%
HN ASP- 44 - HB3 PHE 91 7.143% * 0.0411% (0.33 1.0 0.02 0.02) = 0.041%
HN ASP- 54 - HB3 PHE 91 7.143% * 0.0175% (0.14 1.0 0.02 0.02) = 0.018%
HN VAL 114 - HB2 TYR 100 7.143% * 0.0057% (0.05 1.0 0.02 0.02) = 0.006%
HN LEU 35 - HB2 TYR 100 7.143% * 0.0054% (0.04 1.0 0.02 0.02) = 0.005%
HN PHE 91 - HB2 TYR 100 7.143% * 0.0052% (0.04 1.0 0.02 0.23) = 0.005%
HN LYS+ 92 - HB2 TYR 100 7.143% * 0.0044% (0.04 1.0 0.02 0.02) = 0.004%
HN ASP- 30 - HB2 TYR 100 7.143% * 0.0026% (0.02 1.0 0.02 0.02) = 0.003%
HN ASP- 44 - HB2 TYR 100 7.143% * 0.0024% (0.02 1.0 0.02 0.02) = 0.002%
HN ASP- 54 - HB2 TYR 100 7.143% * 0.0010% (0.01 1.0 0.02 0.02) = 0.001%
Peak 2709 (8.06, 3.07, 39.28 ppm):
7 chemical-shift based assignments, quality = 0.741, support = 3.89, residual support = 59.4:
O HN PHE 91 - HB2 PHE 91 14.286% * 93.7459% (0.77 10.0 3.98 63.21) = 93.746% kept
HN LYS+ 92 - HB2 PHE 91 14.286% * 5.9528% (0.37 1.0 2.61 2.86) = 5.953% kept
HN LEU 35 - HB2 PHE 91 14.286% * 0.0929% (0.76 1.0 0.02 0.02) = 0.093%
HN VAL 114 - HB2 PHE 91 14.286% * 0.0865% (0.71 1.0 0.02 0.02) = 0.087%
HN ASP- 30 - HB2 PHE 91 14.286% * 0.0681% (0.56 1.0 0.02 0.02) = 0.068%
HN ASP- 54 - HB2 PHE 91 14.286% * 0.0352% (0.29 1.0 0.02 0.02) = 0.035%
HN ASP- 44 - HB2 PHE 91 14.286% * 0.0186% (0.15 1.0 0.02 0.02) = 0.019%
Peak 2710 (7.17, 3.07, 39.28 ppm):
3 chemical-shift based assignments, quality = 0.495, support = 4.4, residual support = 63.1:
O T QD PHE 91 - HB2 PHE 91 33.333% * 99.8222% (0.50 10.0 10.00 4.41 63.21) = 99.822% kept
HH2 TRP 117 - HB2 PHE 91 33.333% * 0.1540% (0.76 1.0 1.00 0.02 0.02) = 0.154%
HD1 TRP 117 - HB2 PHE 91 33.333% * 0.0238% (0.12 1.0 1.00 0.02 0.02) = 0.024%
Peak 2711 (7.17, 2.98, 39.28 ppm):
6 chemical-shift based assignments, quality = 0.52, support = 4.33, residual support = 62.5:
O T QD PHE 91 - HB3 PHE 91 16.667% * 98.8336% (0.53 10.0 10.00 4.38 63.21) = 98.834% kept
T QD PHE 91 - HB2 TYR 100 16.667% * 0.9803% (0.03 1.0 10.00 0.35 0.23) = 0.980%
HH2 TRP 117 - HB3 PHE 91 16.667% * 0.1524% (0.81 1.0 1.00 0.02 0.02) = 0.152%
HD1 TRP 117 - HB3 PHE 91 16.667% * 0.0236% (0.13 1.0 1.00 0.02 0.02) = 0.024%
HH2 TRP 117 - HB2 TYR 100 16.667% * 0.0088% (0.05 1.0 1.00 0.02 0.02) = 0.009%
HD1 TRP 117 - HB2 TYR 100 16.667% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.001%
Peak 2712 (4.51, 2.70, 41.54 ppm):
12 chemical-shift based assignments, quality = 0.953, support = 2.93, residual support = 25.0:
O T HA ASP- 93 - HB2 ASP- 93 8.333% * 99.1492% (0.96 10.0 10.00 2.96 25.19) = 99.149% kept
T HA LYS+ 20 - HB2 ASP- 93 8.333% * 0.2763% (0.27 1.0 10.00 0.02 0.68) = 0.276%
HB THR 11 - HB2 ASP- 93 8.333% * 0.0974% (0.94 1.0 1.00 0.02 0.02) = 0.097%
HA MET 96 - HB2 ASP- 93 8.333% * 0.0959% (0.93 1.0 1.00 0.02 0.02) = 0.096%
HA THR 14 - HB2 ASP- 93 8.333% * 0.0830% (0.80 1.0 1.00 0.02 0.02) = 0.083%
HA ASP- 90 - HB2 ASP- 93 8.333% * 0.0643% (0.62 1.0 1.00 0.02 0.02) = 0.064%
HA THR 41 - HB2 ASP- 93 8.333% * 0.0643% (0.62 1.0 1.00 0.02 0.02) = 0.064%
HA PRO 23 - HB2 ASP- 93 8.333% * 0.0523% (0.51 1.0 1.00 0.02 0.02) = 0.052%
HA THR 62 - HB2 ASP- 93 8.333% * 0.0484% (0.47 1.0 1.00 0.02 0.02) = 0.048%
HA SER 45 - HB2 ASP- 93 8.333% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.025%
HA ALA 13 - HB2 ASP- 93 8.333% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.022%
HA PHE 91 - HB2 ASP- 93 8.333% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.022%
Peak 2713 (4.50, 2.59, 41.54 ppm):
10 chemical-shift based assignments, quality = 0.923, support = 2.94, residual support = 25.0:
O T HA ASP- 93 - HB3 ASP- 93 10.000% * 99.2737% (0.93 10.0 10.00 2.96 25.19) = 99.274% kept
T HA LYS+ 20 - HB3 ASP- 93 10.000% * 0.1587% (0.15 1.0 10.00 0.02 0.68) = 0.159%
HA MET 96 - HB3 ASP- 93 10.000% * 0.1026% (0.96 1.0 1.00 0.02 0.02) = 0.103%
HA THR 14 - HB3 ASP- 93 10.000% * 0.0993% (0.93 1.0 1.00 0.02 0.02) = 0.099%
HB THR 11 - HB3 ASP- 93 10.000% * 0.0892% (0.84 1.0 1.00 0.02 0.02) = 0.089%
HA ASP- 90 - HB3 ASP- 93 10.000% * 0.0859% (0.80 1.0 1.00 0.02 0.02) = 0.086%
HA THR 62 - HB3 ASP- 93 10.000% * 0.0707% (0.66 1.0 1.00 0.02 0.02) = 0.071%
HA THR 41 - HB3 ASP- 93 10.000% * 0.0461% (0.43 1.0 1.00 0.02 0.02) = 0.046%
HA ALA 13 - HB3 ASP- 93 10.000% * 0.0386% (0.36 1.0 1.00 0.02 0.02) = 0.039%
HA PRO 23 - HB3 ASP- 93 10.000% * 0.0351% (0.33 1.0 1.00 0.02 0.02) = 0.035%
Peak 2714 (3.85, 4.32, 59.66 ppm):
22 chemical-shift based assignments, quality = 0.419, support = 1.47, residual support = 8.4:
O T QB SER 95 - HA SER 95 4.545% * 50.9668% (0.51 10.0 10.00 1.66 8.36) = 50.967% kept
T HA VAL 39 - HA SER 95 4.545% * 21.4398% (0.45 1.0 10.00 0.94 1.25) = 21.440% kept
T HB3 SER 67 - HA LYS+ 69 4.545% * 14.8690% (0.17 1.0 10.00 1.72 19.40) = 14.869% kept
T HA1 GLY 64 - HA SER 95 4.545% * 8.6258% (0.40 1.0 10.00 0.43 0.32) = 8.626% kept
HA LEU 68 - HA LYS+ 69 4.545% * 2.7847% (0.13 1.0 1.00 4.36 34.48) = 2.785% kept
T QB SER 95 - HA LYS+ 69 4.545% * 0.3338% (0.33 1.0 10.00 0.02 0.02) = 0.334%
T HA1 GLY 64 - HA LYS+ 69 4.545% * 0.2603% (0.26 1.0 10.00 0.02 0.02) = 0.260%
T QB SER 113 - HA SER 95 4.545% * 0.1750% (0.17 1.0 10.00 0.02 0.02) = 0.175%
T QB SER 113 - HA LYS+ 69 4.545% * 0.1146% (0.11 1.0 10.00 0.02 0.02) = 0.115%
HD2 PRO 17 - HA SER 95 4.545% * 0.0586% (0.58 1.0 1.00 0.02 0.02) = 0.059%
QB SER 103 - HA SER 95 4.545% * 0.0536% (0.53 1.0 1.00 0.02 0.02) = 0.054%
HB THR 41 - HA SER 95 4.545% * 0.0510% (0.51 1.0 1.00 0.02 0.02) = 0.051%
HD2 PRO 17 - HA LYS+ 69 4.545% * 0.0384% (0.38 1.0 1.00 0.02 0.19) = 0.038%
QB SER 103 - HA LYS+ 69 4.545% * 0.0351% (0.35 1.0 1.00 0.02 0.02) = 0.035%
HB THR 41 - HA LYS+ 69 4.545% * 0.0334% (0.33 1.0 1.00 0.02 0.02) = 0.033%
HA1 GLY 108 - HA SER 95 4.545% * 0.0315% (0.31 1.0 1.00 0.02 0.02) = 0.031%
HA VAL 39 - HA LYS+ 69 4.545% * 0.0297% (0.30 1.0 1.00 0.02 0.02) = 0.030%
HB3 SER 67 - HA SER 95 4.545% * 0.0263% (0.26 1.0 1.00 0.02 0.02) = 0.026%
HA1 GLY 108 - HA LYS+ 69 4.545% * 0.0206% (0.21 1.0 1.00 0.02 0.02) = 0.021%
HB3 SER 45 - HA SER 95 4.545% * 0.0195% (0.19 1.0 1.00 0.02 0.02) = 0.020%
HA LEU 68 - HA SER 95 4.545% * 0.0195% (0.19 1.0 1.00 0.02 0.02) = 0.020%
HB3 SER 45 - HA LYS+ 69 4.545% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.013%
Peak 2718 (1.55, 4.34, 59.66 ppm):
18 chemical-shift based assignments, quality = 0.688, support = 2.97, residual support = 36.2:
O T HB3 LYS+ 69 - HA LYS+ 69 5.556% * 49.1122% (0.80 10.0 10.00 3.06 41.42) = 49.112% kept
T QD LYS+ 69 - HA LYS+ 69 5.556% * 37.8680% (0.62 1.0 10.00 3.60 41.42) = 37.868% kept
T HG2 LYS+ 66 - HA LYS+ 69 5.556% * 8.7036% (0.52 1.0 10.00 0.54 1.99) = 8.704% kept
HB3 LYS+ 58 - HA LYS+ 69 5.556% * 2.9057% (0.50 1.0 1.00 1.90 1.60) = 2.906% kept
HG LEU 61 - HA LYS+ 69 5.556% * 0.6627% (0.77 1.0 1.00 0.28 0.72) = 0.663%
T HB3 LYS+ 69 - HA SER 95 5.556% * 0.2403% (0.39 1.0 10.00 0.02 0.02) = 0.240%
T QD LYS+ 69 - HA SER 95 5.556% * 0.1853% (0.30 1.0 10.00 0.02 0.02) = 0.185%
T HG2 LYS+ 66 - HA SER 95 5.556% * 0.1569% (0.26 1.0 10.00 0.02 0.02) = 0.157%
HD3 LYS+ 20 - HA LYS+ 69 5.556% * 0.0469% (0.77 1.0 1.00 0.02 0.02) = 0.047%
HD3 LYS+ 20 - HA SER 95 5.556% * 0.0229% (0.37 1.0 1.00 0.02 0.02) = 0.023%
HG LEU 61 - HA SER 95 5.556% * 0.0229% (0.37 1.0 1.00 0.02 0.02) = 0.023%
QD LYS+ 118 - HA LYS+ 69 5.556% * 0.0186% (0.30 1.0 1.00 0.02 0.02) = 0.019%
HB3 LYS+ 58 - HA SER 95 5.556% * 0.0150% (0.24 1.0 1.00 0.02 0.02) = 0.015%
HG3 LYS+ 34 - HA LYS+ 69 5.556% * 0.0124% (0.20 1.0 1.00 0.02 0.02) = 0.012%
QD LYS+ 118 - HA SER 95 5.556% * 0.0091% (0.15 1.0 1.00 0.02 0.02) = 0.009%
QD LYS+ 21 - HA LYS+ 69 5.556% * 0.0076% (0.12 1.0 1.00 0.02 0.02) = 0.008%
HG3 LYS+ 34 - HA SER 95 5.556% * 0.0060% (0.10 1.0 1.00 0.02 0.02) = 0.006%
QD LYS+ 21 - HA SER 95 5.556% * 0.0037% (0.06 1.0 1.00 0.02 0.02) = 0.004%
Peak 2719 (1.42, 4.34, 59.66 ppm):
18 chemical-shift based assignments, quality = 0.731, support = 1.09, residual support = 1.48:
T HG3 LYS+ 66 - HA LYS+ 69 5.556% * 60.1455% (0.81 10.00 1.19 1.99) = 60.146% kept
T QB ALA 65 - HA LYS+ 69 5.556% * 11.4969% (0.68 10.00 0.27 0.02) = 11.497% kept
HB3 LYS+ 58 - HA LYS+ 69 5.556% * 9.2188% (0.78 1.00 1.90 1.60) = 9.219% kept
T QB ALA 65 - HA SER 95 5.556% * 7.8030% (0.33 10.00 0.38 0.02) = 7.803% kept
HG2 LYS+ 58 - HA LYS+ 69 5.556% * 7.5872% (0.77 1.00 1.59 1.60) = 7.587% kept
QB ALA 13 - HA LYS+ 69 5.556% * 1.5242% (0.70 1.00 0.35 0.02) = 1.524% kept
QG2 THR 10 - HA LYS+ 69 5.556% * 1.0323% (0.13 1.00 1.29 0.48) = 1.032% kept
T HG3 LYS+ 66 - HA SER 95 5.556% * 0.4933% (0.40 10.00 0.02 0.02) = 0.493%
HB2 ARG+ 74 - HA LYS+ 69 5.556% * 0.4801% (0.28 1.00 0.28 0.02) = 0.480%
HB3 LYS+ 58 - HA SER 95 5.556% * 0.0476% (0.38 1.00 0.02 0.02) = 0.048%
HG2 LYS+ 58 - HA SER 95 5.556% * 0.0468% (0.37 1.00 0.02 0.02) = 0.047%
QB ALA 13 - HA SER 95 5.556% * 0.0429% (0.34 1.00 0.02 0.02) = 0.043%
HG13 ILE 9 - HA LYS+ 69 5.556% * 0.0225% (0.18 1.00 0.02 0.02) = 0.022%
HB2 ARG+ 74 - HA SER 95 5.556% * 0.0169% (0.14 1.00 0.02 0.02) = 0.017%
HG2 ARG+ 78 - HA LYS+ 69 5.556% * 0.0156% (0.12 1.00 0.02 0.02) = 0.016%
HG13 ILE 9 - HA SER 95 5.556% * 0.0110% (0.09 1.00 0.02 0.02) = 0.011%
QG2 THR 10 - HA SER 95 5.556% * 0.0078% (0.06 1.00 0.02 0.02) = 0.008%
HG2 ARG+ 78 - HA SER 95 5.556% * 0.0076% (0.06 1.00 0.02 0.02) = 0.008%
Peak 2720 (1.25, 4.34, 59.66 ppm):
18 chemical-shift based assignments, quality = 0.613, support = 1.4, residual support = 0.868:
HG LEU 31 - HA LYS+ 69 5.556% * 34.2107% (0.77 1.64 0.91) = 34.211% kept
HG LEU 50 - HA LYS+ 69 5.556% * 25.7736% (0.65 1.46 1.00) = 25.774% kept
HB3 LEU 61 - HA LYS+ 69 5.556% * 15.6102% (0.70 0.82 0.72) = 15.610% kept
QG2 THR 10 - HA LYS+ 69 5.556% * 14.9889% (0.43 1.29 0.48) = 14.989% kept
HB3 LYS+ 58 - HA LYS+ 69 5.556% * 7.3499% (0.14 1.90 1.60) = 7.350% kept
HG LEU 50 - HA SER 95 5.556% * 0.8184% (0.32 0.09 0.02) = 0.818%
HG LEU 31 - HA SER 95 5.556% * 0.2043% (0.37 0.02 0.02) = 0.204%
HB3 LEU 61 - HA SER 95 5.556% * 0.1874% (0.34 0.02 0.02) = 0.187%
QB ALA 116 - HA LYS+ 69 5.556% * 0.1506% (0.28 0.02 0.02) = 0.151%
QG LYS+ 99 - HA LYS+ 69 5.556% * 0.1227% (0.23 0.02 0.02) = 0.123%
HG13 ILE 79 - HA LYS+ 69 5.556% * 0.1227% (0.23 0.02 0.02) = 0.123%
QG2 THR 10 - HA SER 95 5.556% * 0.1139% (0.21 0.02 0.02) = 0.114%
QG2 THR 85 - HA LYS+ 69 5.556% * 0.0773% (0.14 0.02 0.02) = 0.077%
QB ALA 116 - HA SER 95 5.556% * 0.0737% (0.14 0.02 0.02) = 0.074%
QG LYS+ 99 - HA SER 95 5.556% * 0.0601% (0.11 0.02 0.02) = 0.060%
HG13 ILE 79 - HA SER 95 5.556% * 0.0601% (0.11 0.02 0.02) = 0.060%
HB3 LYS+ 58 - HA SER 95 5.556% * 0.0379% (0.07 0.02 0.02) = 0.038%
QG2 THR 85 - HA SER 95 5.556% * 0.0378% (0.07 0.02 0.02) = 0.038%
Peak 2721 (6.45, 4.34, 59.66 ppm):
2 chemical-shift based assignments, quality = 0.726, support = 3.95, residual support = 25.4:
T QE TYR 5 - HA LYS+ 69 50.000% * 99.9511% (0.73 10.00 3.95 25.40) = 99.951% kept
QE TYR 5 - HA SER 95 50.000% * 0.0489% (0.36 1.00 0.02 0.02) = 0.049%
Peak 2722 (6.43, 4.32, 59.66 ppm):
2 chemical-shift based assignments, quality = 0.296, support = 3.94, residual support = 25.4:
T QE TYR 5 - HA LYS+ 69 50.000% * 99.8476% (0.30 10.00 3.95 25.40) = 99.848% kept
QE TYR 5 - HA SER 95 50.000% * 0.1524% (0.45 1.00 0.02 0.02) = 0.152%
Peak 2723 (8.22, 2.59, 41.54 ppm):
5 chemical-shift based assignments, quality = 0.926, support = 2.87, residual support = 25.1:
O HN ASP- 93 - HB3 ASP- 93 20.000% * 99.6234% (0.93 10.0 2.88 25.19) = 99.623% kept
HN ASP- 52 - HB3 ASP- 93 20.000% * 0.2067% (0.51 1.0 0.08 0.02) = 0.207%
HN THR 111 - HB3 ASP- 93 20.000% * 0.0827% (0.77 1.0 0.02 0.02) = 0.083%
HN ARG+ 115 - HB3 ASP- 93 20.000% * 0.0668% (0.62 1.0 0.02 0.02) = 0.067%
HN ASP- 90 - HB3 ASP- 93 20.000% * 0.0204% (0.19 1.0 0.02 0.02) = 0.020%
Peak 2724 (8.55, 2.59, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.584, support = 3.58, residual support = 16.8:
HN GLU- 94 - HB3 ASP- 93 50.000% * 84.2071% (0.58 4.11 19.90) = 84.207% kept
HN TYR 22 - HB3 ASP- 93 50.000% * 15.7929% (0.58 0.77 0.53) = 15.793% kept
Peak 2725 (8.22, 2.70, 41.54 ppm):
5 chemical-shift based assignments, quality = 0.92, support = 2.88, residual support = 24.7:
O HN ASP- 93 - HB2 ASP- 93 20.000% * 98.0252% (0.93 10.0 2.92 25.19) = 98.025% kept
HN ASP- 52 - HB2 ASP- 93 20.000% * 1.8077% (0.51 1.0 0.68 0.02) = 1.808% kept
HN THR 111 - HB2 ASP- 93 20.000% * 0.0813% (0.77 1.0 0.02 0.02) = 0.081%
HN ARG+ 115 - HB2 ASP- 93 20.000% * 0.0657% (0.62 1.0 0.02 0.02) = 0.066%
HN ASP- 90 - HB2 ASP- 93 20.000% * 0.0201% (0.19 1.0 0.02 0.02) = 0.020%
Peak 2726 (8.55, 2.70, 41.54 ppm):
2 chemical-shift based assignments, quality = 0.584, support = 3.54, residual support = 16.5:
HN GLU- 94 - HB2 ASP- 93 50.000% * 82.4915% (0.58 4.11 19.90) = 82.492% kept
HN TYR 22 - HB2 ASP- 93 50.000% * 17.5085% (0.58 0.87 0.53) = 17.508% kept
Peak 2728 (8.55, 4.51, 54.16 ppm):
4 chemical-shift based assignments, quality = 0.467, support = 3.83, residual support = 19.2:
O HN GLU- 94 - HA ASP- 93 25.000% * 90.3452% (0.48 10.0 3.99 19.90) = 90.345% kept
HN TYR 22 - HA ASP- 93 25.000% * 5.1437% (0.48 1.0 1.14 0.53) = 5.144% kept
HN TYR 22 - HA LYS+ 20 25.000% * 4.4876% (0.13 1.0 3.82 27.07) = 4.488% kept
HN GLU- 94 - HA LYS+ 20 25.000% * 0.0235% (0.13 1.0 0.02 0.02) = 0.023%
Peak 2729 (7.55, 4.51, 54.16 ppm):
2 chemical-shift based assignments, quality = 0.344, support = 8.94, residual support = 108.9:
O HN LYS+ 21 - HA LYS+ 20 50.000% * 89.0732% (0.31 10.0 9.88 122.22) = 89.073% kept
HN LYS+ 21 - HA ASP- 93 50.000% * 10.9268% (0.61 1.0 1.24 0.14) = 10.927% kept
Peak 2731 (7.84, 4.00, 62.58 ppm):
6 chemical-shift based assignments, quality = 0.914, support = 2.99, residual support = 26.7:
O HN VAL 97 - HA VAL 97 16.667% * 99.8678% (0.91 10.0 3.00 26.77) = 99.868% kept
HN GLY 53 - HA VAL 97 16.667% * 0.0743% (0.68 1.0 0.02 0.02) = 0.074%
HN LYS+ 118 - HA VAL 97 16.667% * 0.0270% (0.25 1.0 0.02 0.02) = 0.027%
HN VAL 97 - HA VAL 114 16.667% * 0.0154% (0.14 1.0 0.02 0.02) = 0.015%
HN GLY 53 - HA VAL 114 16.667% * 0.0114% (0.10 1.0 0.02 0.02) = 0.011%
HN LYS+ 118 - HA VAL 114 16.667% * 0.0041% (0.04 1.0 0.02 0.02) = 0.004%
Peak 2732 (8.40, 4.00, 62.58 ppm):
12 chemical-shift based assignments, quality = 0.987, support = 2.85, residual support = 14.1:
O HN GLU- 98 - HA VAL 97 8.333% * 97.3711% (0.99 10.0 2.92 14.51) = 97.371% kept
HN ARG+ 110 - HA VAL 97 8.333% * 2.4244% (0.98 1.0 0.50 0.58) = 2.424% kept
HN LEU 50 - HA VAL 97 8.333% * 0.0475% (0.48 1.0 0.02 0.02) = 0.048%
HN SER 95 - HA VAL 97 8.333% * 0.0401% (0.41 1.0 0.02 0.02) = 0.040%
HN ALA 13 - HA VAL 97 8.333% * 0.0366% (0.37 1.0 0.02 0.02) = 0.037%
HN VAL 4 - HA VAL 97 8.333% * 0.0271% (0.28 1.0 0.02 0.02) = 0.027%
HN GLU- 98 - HA VAL 114 8.333% * 0.0150% (0.15 1.0 0.02 0.02) = 0.015%
HN ARG+ 110 - HA VAL 114 8.333% * 0.0149% (0.15 1.0 0.02 0.02) = 0.015%
HN LEU 50 - HA VAL 114 8.333% * 0.0073% (0.07 1.0 0.02 0.02) = 0.007%
HN SER 95 - HA VAL 114 8.333% * 0.0062% (0.06 1.0 0.02 0.02) = 0.006%
HN ALA 13 - HA VAL 114 8.333% * 0.0056% (0.06 1.0 0.02 0.02) = 0.006%
HN VAL 4 - HA VAL 114 8.333% * 0.0042% (0.04 1.0 0.02 0.02) = 0.004%
Peak 2733 (8.22, 4.00, 62.58 ppm):
10 chemical-shift based assignments, quality = 0.129, support = 0.935, residual support = 1.56:
O HN ARG+ 115 - HA VAL 114 10.000% * 93.3918% (0.10 10.0 1.00 1.67) = 93.392% kept
HN ASP- 93 - HA VAL 97 10.000% * 1.8119% (0.96 1.0 0.02 0.02) = 1.812% kept
HN THR 111 - HA VAL 97 10.000% * 1.5034% (0.79 1.0 0.02 0.02) = 1.503% kept
HN ARG+ 115 - HA VAL 97 10.000% * 1.2146% (0.64 1.0 0.02 0.02) = 1.215% kept
HN ASP- 52 - HA VAL 97 10.000% * 0.9878% (0.52 1.0 0.02 0.02) = 0.988%
HN ASP- 90 - HA VAL 97 10.000% * 0.3716% (0.20 1.0 0.02 0.02) = 0.372%
HN ASP- 93 - HA VAL 114 10.000% * 0.2786% (0.15 1.0 0.02 0.02) = 0.279%
HN THR 111 - HA VAL 114 10.000% * 0.2312% (0.12 1.0 0.02 0.02) = 0.231%
HN ASP- 52 - HA VAL 114 10.000% * 0.1519% (0.08 1.0 0.02 0.02) = 0.152%
HN ASP- 90 - HA VAL 114 10.000% * 0.0571% (0.03 1.0 0.02 0.02) = 0.057%
Not enough quality.
Peak unassigned.
Peak 2734 (3.99, 2.01, 33.13 ppm):
9 chemical-shift based assignments, quality = 0.301, support = 2.18, residual support = 16.6:
O T HA VAL 97 - HB VAL 97 11.111% * 58.8061% (0.37 10.0 10.00 3.00 26.77) = 58.806% kept
O T HA VAL 114 - HB VAL 114 11.111% * 26.8758% (0.17 10.0 10.00 1.27 3.08) = 26.876% kept
T HA VAL 97 - QB LYS+ 99 11.111% * 12.8881% (0.27 1.0 10.00 0.62 0.27) = 12.888% kept
T HA VAL 97 - HB VAL 114 11.111% * 0.9666% (0.62 1.0 10.00 0.02 0.02) = 0.967%
T HA VAL 114 - HB VAL 97 11.111% * 0.1635% (0.10 1.0 10.00 0.02 0.02) = 0.164%
T HA VAL 114 - QB LYS+ 99 11.111% * 0.1162% (0.07 1.0 10.00 0.02 0.02) = 0.116%
HA1 GLY 53 - HB VAL 114 11.111% * 0.0900% (0.57 1.0 1.00 0.02 0.02) = 0.090%
HA1 GLY 53 - HB VAL 97 11.111% * 0.0548% (0.35 1.0 1.00 0.02 0.02) = 0.055%
HA1 GLY 53 - QB LYS+ 99 11.111% * 0.0389% (0.25 1.0 1.00 0.02 0.02) = 0.039%
Peak 2735 (7.83, 2.01, 33.13 ppm):
6 chemical-shift based assignments, quality = 0.186, support = 2.8, residual support = 25.3:
O HN VAL 97 - HB VAL 97 16.667% * 94.3189% (0.19 10.0 2.92 26.77) = 94.319% kept
HN VAL 97 - QB LYS+ 99 16.667% * 3.5922% (0.13 1.0 1.07 0.27) = 3.592% kept
HN GLY 53 - QB LYS+ 99 16.667% * 1.3776% (0.30 1.0 0.18 0.02) = 1.378% kept
HN GLY 53 - HB VAL 114 16.667% * 0.3458% (0.69 1.0 0.02 0.02) = 0.346%
HN GLY 53 - HB VAL 97 16.667% * 0.2104% (0.42 1.0 0.02 0.02) = 0.210%
HN VAL 97 - HB VAL 114 16.667% * 0.1550% (0.31 1.0 0.02 0.02) = 0.155%
Peak 2736 (7.83, 0.89, 62.58 ppm):
4 chemical-shift based assignments, quality = 0.127, support = 2.29, residual support = 21.4:
HN VAL 97 - QG1 VAL 97 25.000% * 79.4465% (0.12 2.73 26.77) = 79.446% kept
HN VAL 97 - QG2 VAL 38 25.000% * 18.0243% (0.12 0.65 0.71) = 18.024% kept
HN GLY 53 - QG1 VAL 97 25.000% * 1.2976% (0.28 0.02 0.02) = 1.298% kept
HN GLY 53 - QG2 VAL 38 25.000% * 1.2316% (0.26 0.02 0.02) = 1.232% kept
Peak 2737 (8.12, 4.10, 63.22 ppm):
7 chemical-shift based assignments, quality = 0.558, support = 1.79, residual support = 12.6:
O HN THR 106 - HA THR 106 14.286% * 92.2837% (0.54 10.0 1.87 13.58) = 92.284% kept
HN THR 2 - HA THR 106 14.286% * 7.1233% (0.80 1.0 0.98 0.76) = 7.123% kept
HN GLU- 8 - HA THR 106 14.286% * 0.1731% (0.95 1.0 0.02 0.02) = 0.173%
HN LYS+ 119 - HA THR 106 14.286% * 0.1612% (0.89 1.0 0.02 0.02) = 0.161%
HN GLY 25 - HA THR 106 14.286% * 0.1335% (0.73 1.0 0.02 0.02) = 0.133%
HN TYR 100 - HA THR 106 14.286% * 0.0656% (0.36 1.0 0.02 0.02) = 0.066%
HN LEU 71 - HA THR 106 14.286% * 0.0596% (0.33 1.0 0.02 0.02) = 0.060%
Peak 2738 (8.13, 4.06, 28.28 ppm):
8 chemical-shift based assignments, quality = 0.177, support = 2.56, residual support = 11.5:
O HN THR 106 - HB THR 106 12.500% * 84.2292% (0.15 10.0 2.80 13.58) = 84.229% kept
HN THR 2 - HB THR 106 12.500% * 13.8178% (0.34 1.0 1.48 0.76) = 13.818% kept
HN GLY 25 - HB THR 106 12.500% * 0.5411% (0.99 1.0 0.02 0.02) = 0.541%
HN TYR 100 - HB THR 106 12.500% * 0.4735% (0.87 1.0 0.02 0.02) = 0.474%
HN GLU- 8 - HB THR 106 12.500% * 0.4172% (0.76 1.0 0.02 0.02) = 0.417%
HN LYS+ 119 - HB THR 106 12.500% * 0.2447% (0.45 1.0 0.02 0.02) = 0.245%
HN ALA 116 - HB THR 106 12.500% * 0.1685% (0.31 1.0 0.02 0.02) = 0.168%
HN SER 113 - HB THR 106 12.500% * 0.1080% (0.20 1.0 0.02 0.02) = 0.108%
Peak 2739 (8.16, 4.42, 59.02 ppm):
22 chemical-shift based assignments, quality = 0.699, support = 2.98, residual support = 35.8:
O HN TYR 107 - HA TYR 107 4.545% * 52.1192% (0.89 10.0 3.23 59.48) = 52.119% kept
O HN SER 113 - HA SER 113 4.545% * 25.3327% (0.60 10.0 1.45 5.25) = 25.333% kept
O HN GLY 108 - HA TYR 107 4.545% * 22.2024% (0.38 10.0 4.19 15.56) = 22.202% kept
HN SER 113 - HA TYR 107 4.545% * 0.0540% (0.92 1.0 0.02 0.02) = 0.054%
HN ALA 116 - HA TYR 107 4.545% * 0.0521% (0.89 1.0 0.02 0.02) = 0.052%
HN TYR 107 - HA SER 113 4.545% * 0.0336% (0.57 1.0 0.02 0.02) = 0.034%
HN ALA 116 - HA SER 113 4.545% * 0.0336% (0.57 1.0 0.02 0.02) = 0.034%
HN TYR 100 - HA TYR 107 4.545% * 0.0242% (0.41 1.0 0.02 0.02) = 0.024%
HN LYS+ 99 - HA TYR 107 4.545% * 0.0222% (0.38 1.0 0.02 0.02) = 0.022%
HN MET 96 - HA TYR 107 4.545% * 0.0184% (0.31 1.0 0.02 0.02) = 0.018%
HN TYR 100 - HA SER 113 4.545% * 0.0156% (0.27 1.0 0.02 0.02) = 0.016%
HN GLY 108 - HA SER 113 4.545% * 0.0143% (0.24 1.0 0.02 0.02) = 0.014%
HN LYS+ 99 - HA SER 113 4.545% * 0.0143% (0.24 1.0 0.02 0.02) = 0.014%
HN MET 96 - HA SER 113 4.545% * 0.0119% (0.20 1.0 0.02 0.02) = 0.012%
HN GLY 25 - HA TYR 107 4.545% * 0.0083% (0.14 1.0 0.02 0.02) = 0.008%
HN GLY 87 - HA TYR 107 4.545% * 0.0083% (0.14 1.0 0.02 0.02) = 0.008%
HN GLY 64 - HA TYR 107 4.545% * 0.0073% (0.12 1.0 0.02 0.02) = 0.007%
HN GLY 86 - HA TYR 107 4.545% * 0.0073% (0.12 1.0 0.02 0.02) = 0.007%
HN GLY 25 - HA SER 113 4.545% * 0.0054% (0.09 1.0 0.02 0.02) = 0.005%
HN GLY 87 - HA SER 113 4.545% * 0.0054% (0.09 1.0 0.02 0.02) = 0.005%
HN GLY 86 - HA SER 113 4.545% * 0.0047% (0.08 1.0 0.02 0.02) = 0.005%
HN GLY 64 - HA SER 113 4.545% * 0.0047% (0.08 1.0 0.02 0.02) = 0.005%
Peak 2740 (8.35, 4.42, 59.02 ppm):
24 chemical-shift based assignments, quality = 0.668, support = 0.5, residual support = 0.867:
HN ASP- 112 - HA SER 113 4.167% * 35.6495% (0.48 0.94 2.40) = 35.649% kept
HN GLU- 3 - HA TYR 107 4.167% * 26.6556% (0.89 0.38 0.02) = 26.656% kept
HN ASP- 105 - HA TYR 107 4.167% * 20.7434% (0.92 0.28 0.02) = 20.743% kept
HN THR 11 - HA SER 113 4.167% * 3.5471% (0.53 0.08 0.02) = 3.547% kept
HN ASN 88 - HA TYR 107 4.167% * 1.4593% (0.92 0.02 0.02) = 1.459% kept
HN THR 11 - HA TYR 107 4.167% * 1.3116% (0.83 0.02 0.02) = 1.312% kept
HN GLU- 101 - HA TYR 107 4.167% * 1.1711% (0.74 0.02 0.02) = 1.171% kept
HN ASP- 83 - HA TYR 107 4.167% * 1.1711% (0.74 0.02 0.02) = 1.171% kept
HN ASP- 112 - HA TYR 107 4.167% * 1.1711% (0.74 0.02 0.02) = 1.171% kept
HN ASP- 105 - HA SER 113 4.167% * 0.9409% (0.59 0.02 0.02) = 0.941%
HN ASN 88 - HA SER 113 4.167% * 0.9409% (0.59 0.02 0.02) = 0.941%
HN GLU- 3 - HA SER 113 4.167% * 0.9101% (0.57 0.02 0.02) = 0.910%
HN ASP- 83 - HA SER 113 4.167% * 0.7551% (0.48 0.02 0.02) = 0.755%
HN GLU- 101 - HA SER 113 4.167% * 0.7551% (0.48 0.02 0.02) = 0.755%
HN ASP- 104 - HA TYR 107 4.167% * 0.5489% (0.35 0.02 0.02) = 0.549%
HN GLN 56 - HA TYR 107 4.167% * 0.4514% (0.28 0.02 0.02) = 0.451%
HN ASP- 104 - HA SER 113 4.167% * 0.3539% (0.22 0.02 0.02) = 0.354%
HN GLN 56 - HA SER 113 4.167% * 0.2911% (0.18 0.02 0.02) = 0.291%
HN LEU 28 - HA TYR 107 4.167% * 0.2894% (0.18 0.02 0.44) = 0.289%
HN VAL 39 - HA TYR 107 4.167% * 0.2257% (0.14 0.02 0.02) = 0.226%
HN VAL 4 - HA TYR 107 4.167% * 0.1979% (0.12 0.02 0.02) = 0.198%
HN LEU 28 - HA SER 113 4.167% * 0.1866% (0.12 0.02 0.11) = 0.187%
HN VAL 39 - HA SER 113 4.167% * 0.1455% (0.09 0.02 0.02) = 0.146%
HN VAL 4 - HA SER 113 4.167% * 0.1276% (0.08 0.02 0.02) = 0.128%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2741 (7.07, 4.42, 59.02 ppm):
6 chemical-shift based assignments, quality = 0.699, support = 3.9, residual support = 50.7:
QD TYR 107 - HA TYR 107 16.667% * 85.2851% (0.71 4.52 59.48) = 85.285% kept
HD22 ASN 29 - HA TYR 107 16.667% * 8.0828% (0.87 0.35 0.02) = 8.083% kept
QD TYR 107 - HA SER 113 16.667% * 4.9381% (0.45 0.41 0.02) = 4.938% kept
QD TYR 100 - HA SER 113 16.667% * 1.0536% (0.41 0.10 0.02) = 1.054% kept
QD TYR 100 - HA TYR 107 16.667% * 0.3391% (0.63 0.02 0.02) = 0.339%
HD22 ASN 29 - HA SER 113 16.667% * 0.3011% (0.56 0.02 0.02) = 0.301%
Peak 2742 (4.42, 3.06, 38.63 ppm):
16 chemical-shift based assignments, quality = 0.947, support = 3.65, residual support = 51.2:
O T HA TYR 107 - HB2 TYR 107 6.250% * 86.0300% (0.97 10.0 10.00 4.19 59.48) = 86.030% kept
T HA SER 113 - HB2 TYR 107 6.250% * 13.0603% (0.88 1.0 10.00 0.33 0.02) = 13.060% kept
HA SER 103 - HB2 TYR 107 6.250% * 0.3273% (0.95 1.0 1.00 0.08 0.02) = 0.327%
T HA TYR 107 - HB2 ASN 12 6.250% * 0.1681% (0.19 1.0 10.00 0.02 0.02) = 0.168%
T HA SER 113 - HB2 ASN 12 6.250% * 0.1538% (0.17 1.0 10.00 0.02 0.02) = 0.154%
HB THR 42 - HB2 TYR 107 6.250% * 0.0671% (0.75 1.0 1.00 0.02 0.02) = 0.067%
HA TYR 77 - HB2 TYR 107 6.250% * 0.0497% (0.56 1.0 1.00 0.02 0.02) = 0.050%
HA1 GLY 59 - HB2 TYR 107 6.250% * 0.0393% (0.44 1.0 1.00 0.02 0.02) = 0.039%
HA GLN 56 - HB2 TYR 107 6.250% * 0.0361% (0.41 1.0 1.00 0.02 0.02) = 0.036%
HA SER 103 - HB2 ASN 12 6.250% * 0.0165% (0.19 1.0 1.00 0.02 0.02) = 0.017%
HB THR 42 - HB2 ASN 12 6.250% * 0.0131% (0.15 1.0 1.00 0.02 0.02) = 0.013%
HA MET 102 - HB2 TYR 107 6.250% * 0.0119% (0.13 1.0 1.00 0.02 0.02) = 0.012%
HA TYR 77 - HB2 ASN 12 6.250% * 0.0097% (0.11 1.0 1.00 0.02 0.19) = 0.010%
HA1 GLY 59 - HB2 ASN 12 6.250% * 0.0077% (0.09 1.0 1.00 0.02 7.40) = 0.008%
HA GLN 56 - HB2 ASN 12 6.250% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.007%
HA MET 102 - HB2 ASN 12 6.250% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.002%
Peak 2743 (7.07, 2.95, 38.63 ppm):
3 chemical-shift based assignments, quality = 0.757, support = 3.86, residual support = 57.9:
O QD TYR 107 - HB3 TYR 107 33.333% * 97.2881% (0.75 10.0 3.96 59.48) = 97.288% kept
HD22 ASN 29 - HB3 TYR 107 33.333% * 2.6245% (0.93 1.0 0.44 0.02) = 2.625% kept
QD TYR 100 - HB3 TYR 107 33.333% * 0.0874% (0.68 1.0 0.02 0.02) = 0.087%
Peak 2744 (8.16, 2.95, 38.63 ppm):
11 chemical-shift based assignments, quality = 0.905, support = 2.88, residual support = 55.8:
O HN TYR 107 - HB3 TYR 107 9.091% * 91.7687% (0.95 10.0 2.79 59.48) = 91.769% kept
HN GLY 108 - HB3 TYR 107 9.091% * 7.8752% (0.41 1.0 4.03 15.56) = 7.875% kept
HN SER 113 - HB3 TYR 107 9.091% * 0.0951% (0.99 1.0 0.02 0.02) = 0.095%
HN ALA 116 - HB3 TYR 107 9.091% * 0.0918% (0.95 1.0 0.02 0.02) = 0.092%
HN TYR 100 - HB3 TYR 107 9.091% * 0.0426% (0.44 1.0 0.02 0.02) = 0.043%
HN LYS+ 99 - HB3 TYR 107 9.091% * 0.0391% (0.41 1.0 0.02 0.02) = 0.039%
HN MET 96 - HB3 TYR 107 9.091% * 0.0324% (0.34 1.0 0.02 0.02) = 0.032%
HN GLY 25 - HB3 TYR 107 9.091% * 0.0147% (0.15 1.0 0.02 0.02) = 0.015%
HN GLY 87 - HB3 TYR 107 9.091% * 0.0147% (0.15 1.0 0.02 0.02) = 0.015%
HN GLY 64 - HB3 TYR 107 9.091% * 0.0129% (0.13 1.0 0.02 0.02) = 0.013%
HN GLY 86 - HB3 TYR 107 9.091% * 0.0129% (0.13 1.0 0.02 0.02) = 0.013%
Peak 2745 (8.16, 3.06, 38.63 ppm):
22 chemical-shift based assignments, quality = 0.904, support = 2.88, residual support = 55.7:
O HN TYR 107 - HB2 TYR 107 4.545% * 91.6222% (0.95 10.0 2.80 59.48) = 91.622% kept
HN GLY 108 - HB2 TYR 107 4.545% * 7.9272% (0.41 1.0 4.06 15.56) = 7.927% kept
HN SER 113 - HB2 TYR 107 4.545% * 0.0949% (0.99 1.0 0.02 0.02) = 0.095%
HN ALA 116 - HB2 TYR 107 4.545% * 0.0916% (0.95 1.0 0.02 0.02) = 0.092%
HN TYR 100 - HB2 TYR 107 4.545% * 0.0426% (0.44 1.0 0.02 0.02) = 0.043%
HN LYS+ 99 - HB2 TYR 107 4.545% * 0.0390% (0.41 1.0 0.02 0.02) = 0.039%
HN MET 96 - HB2 TYR 107 4.545% * 0.0324% (0.34 1.0 0.02 0.02) = 0.032%
HN SER 113 - HB2 ASN 12 4.545% * 0.0185% (0.19 1.0 0.02 0.02) = 0.019%
HN TYR 107 - HB2 ASN 12 4.545% * 0.0179% (0.19 1.0 0.02 0.02) = 0.018%
HN ALA 116 - HB2 ASN 12 4.545% * 0.0179% (0.19 1.0 0.02 0.02) = 0.018%
HN GLY 87 - HB2 TYR 107 4.545% * 0.0146% (0.15 1.0 0.02 0.02) = 0.015%
HN GLY 25 - HB2 TYR 107 4.545% * 0.0146% (0.15 1.0 0.02 0.02) = 0.015%
HN GLY 86 - HB2 TYR 107 4.545% * 0.0128% (0.13 1.0 0.02 0.02) = 0.013%
HN GLY 64 - HB2 TYR 107 4.545% * 0.0128% (0.13 1.0 0.02 0.02) = 0.013%
HN TYR 100 - HB2 ASN 12 4.545% * 0.0083% (0.09 1.0 0.02 0.02) = 0.008%
HN GLY 108 - HB2 ASN 12 4.545% * 0.0076% (0.08 1.0 0.02 0.27) = 0.008%
HN LYS+ 99 - HB2 ASN 12 4.545% * 0.0076% (0.08 1.0 0.02 0.02) = 0.008%
HN MET 96 - HB2 ASN 12 4.545% * 0.0063% (0.07 1.0 0.02 0.02) = 0.006%
HN GLY 25 - HB2 ASN 12 4.545% * 0.0029% (0.03 1.0 0.02 0.02) = 0.003%
HN GLY 87 - HB2 ASN 12 4.545% * 0.0029% (0.03 1.0 0.02 0.02) = 0.003%
HN GLY 64 - HB2 ASN 12 4.545% * 0.0025% (0.03 1.0 0.02 0.14) = 0.003%
HN GLY 86 - HB2 ASN 12 4.545% * 0.0025% (0.03 1.0 0.02 0.02) = 0.003%
Peak 2747 (8.33, 4.28, 62.25 ppm):
10 chemical-shift based assignments, quality = 0.836, support = 0.986, residual support = 0.937:
O HN ASP- 112 - HA THR 111 10.000% * 98.6489% (0.85 10.0 1.00 0.95) = 98.649% kept
HN ASP- 83 - HA THR 111 10.000% * 0.1973% (0.85 1.0 0.02 0.02) = 0.197%
HN GLU- 101 - HA THR 111 10.000% * 0.1973% (0.85 1.0 0.02 0.02) = 0.197%
HN GLN 56 - HA THR 111 10.000% * 0.1708% (0.73 1.0 0.02 0.02) = 0.171%
HN GLU- 3 - HA THR 111 10.000% * 0.1637% (0.70 1.0 0.02 0.02) = 0.164%
HN ASP- 105 - HA THR 111 10.000% * 0.1404% (0.60 1.0 0.02 0.02) = 0.140%
HN ASN 88 - HA THR 111 10.000% * 0.1404% (0.60 1.0 0.02 0.02) = 0.140%
HN LEU 28 - HA THR 111 10.000% * 0.1404% (0.60 1.0 0.02 0.02) = 0.140%
HN VAL 39 - HA THR 111 10.000% * 0.1240% (0.53 1.0 0.02 0.02) = 0.124%
HN THR 11 - HA THR 111 10.000% * 0.0767% (0.33 1.0 0.02 0.02) = 0.077%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 2748 (8.16, 3.83, 63.87 ppm):
11 chemical-shift based assignments, quality = 0.991, support = 1.29, residual support = 5.21:
O HN SER 113 - QB SER 113 9.091% * 99.3673% (1.00 10.0 1.29 5.25) = 99.367% kept
HN TYR 107 - QB SER 113 9.091% * 0.1482% (0.96 1.0 0.02 0.02) = 0.148%
HN ALA 116 - QB SER 113 9.091% * 0.1482% (0.96 1.0 0.02 0.02) = 0.148%
HN TYR 100 - QB SER 113 9.091% * 0.0688% (0.45 1.0 0.02 0.02) = 0.069%
HN GLY 108 - QB SER 113 9.091% * 0.0631% (0.41 1.0 0.02 0.02) = 0.063%
HN LYS+ 99 - QB SER 113 9.091% * 0.0631% (0.41 1.0 0.02 0.02) = 0.063%
HN MET 96 - QB SER 113 9.091% * 0.0524% (0.34 1.0 0.02 0.02) = 0.052%
HN GLY 25 - QB SER 113 9.091% * 0.0237% (0.15 1.0 0.02 0.02) = 0.024%
HN GLY 87 - QB SER 113 9.091% * 0.0237% (0.15 1.0 0.02 0.02) = 0.024%
HN GLY 64 - QB SER 113 9.091% * 0.0208% (0.14 1.0 0.02 0.02) = 0.021%
HN GLY 86 - QB SER 113 9.091% * 0.0208% (0.14 1.0 0.02 0.02) = 0.021%
Peak 2749 (7.22, 4.41, 58.69 ppm):
6 chemical-shift based assignments, quality = 0.0995, support = 0.0505, residual support = 0.02:
HN MET 46 - HA SER 113 16.667% * 53.7305% (0.11 0.08 0.02) = 53.730% kept
HD1 TRP 117 - HA SER 113 16.667% * 17.7922% (0.13 0.02 0.02) = 17.792% kept
HD1 TRP 117 - HA SER 103 16.667% * 11.5267% (0.09 0.02 0.02) = 11.527% kept
HN MET 46 - HA SER 103 16.667% * 9.0672% (0.07 0.02 0.02) = 9.067% kept
HD1 TRP 117 - HA TYR 107 16.667% * 4.4125% (0.03 0.02 0.02) = 4.412% kept
HN MET 46 - HA TYR 107 16.667% * 3.4710% (0.03 0.02 0.02) = 3.471% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 2751 (8.14, 4.41, 58.69 ppm):
18 chemical-shift based assignments, quality = 0.342, support = 1.8, residual support = 16.3:
O HN SER 113 - HA SER 113 5.556% * 78.5029% (0.42 10.0 1.45 5.25) = 78.503% kept
O HN TYR 107 - HA TYR 107 5.556% * 20.4976% (0.08 10.0 3.23 59.48) = 20.498% kept
HN TYR 100 - HA SER 113 5.556% * 0.1450% (0.56 1.0 0.02 0.02) = 0.145%
HN ALA 116 - HA SER 113 5.556% * 0.1312% (0.51 1.0 0.02 0.02) = 0.131%
HN TYR 100 - HA SER 103 5.556% * 0.0939% (0.36 1.0 0.02 0.02) = 0.094%
HN GLY 25 - HA SER 113 5.556% * 0.0889% (0.34 1.0 0.02 0.02) = 0.089%
HN ALA 116 - HA SER 103 5.556% * 0.0850% (0.33 1.0 0.02 0.02) = 0.085%
HN TYR 107 - HA SER 113 5.556% * 0.0827% (0.32 1.0 0.02 0.02) = 0.083%
HN SER 113 - HA SER 103 5.556% * 0.0699% (0.27 1.0 0.02 0.02) = 0.070%
HN GLY 25 - HA SER 103 5.556% * 0.0576% (0.22 1.0 0.02 0.02) = 0.058%
HN TYR 107 - HA SER 103 5.556% * 0.0535% (0.21 1.0 0.02 0.02) = 0.054%
HN GLU- 8 - HA SER 113 5.556% * 0.0392% (0.15 1.0 0.02 0.02) = 0.039%
HN TYR 100 - HA TYR 107 5.556% * 0.0360% (0.14 1.0 0.02 0.02) = 0.036%
HN ALA 116 - HA TYR 107 5.556% * 0.0325% (0.13 1.0 0.02 0.02) = 0.033%
HN SER 113 - HA TYR 107 5.556% * 0.0268% (0.10 1.0 0.02 0.02) = 0.027%
HN GLU- 8 - HA SER 103 5.556% * 0.0254% (0.10 1.0 0.02 0.02) = 0.025%
HN GLY 25 - HA TYR 107 5.556% * 0.0221% (0.08 1.0 0.02 0.02) = 0.022%
HN GLU- 8 - HA TYR 107 5.556% * 0.0097% (0.04 1.0 0.02 0.02) = 0.010%
Peak 2752 (4.32, 3.86, 63.87 ppm):
18 chemical-shift based assignments, quality = 0.295, support = 1.6, residual support = 8.05:
O T HA SER 95 - QB SER 95 5.556% * 96.3215% (0.31 10.0 10.00 1.66 8.36) = 96.322% kept
T HA ASP- 55 - QB SER 95 5.556% * 0.9827% (0.31 1.0 10.00 0.02 0.02) = 0.983%
T HA ASP- 75 - QB SER 95 5.556% * 0.8153% (0.26 1.0 10.00 0.02 0.02) = 0.815%
T HA SER 95 - QB SER 113 5.556% * 0.5882% (0.19 1.0 10.00 0.02 0.02) = 0.588%
T HA LYS+ 69 - QB SER 95 5.556% * 0.3822% (0.12 1.0 10.00 0.02 0.02) = 0.382%
T HA ASN 29 - QB SER 95 5.556% * 0.2539% (0.08 1.0 10.00 0.02 0.02) = 0.254%
T HA LYS+ 69 - QB SER 113 5.556% * 0.2334% (0.07 1.0 10.00 0.02 0.02) = 0.233%
HA VAL 82 - QB SER 95 5.556% * 0.0913% (0.29 1.0 1.00 0.02 0.02) = 0.091%
HA ASP- 55 - QB SER 113 5.556% * 0.0600% (0.19 1.0 1.00 0.02 0.02) = 0.060%
HA VAL 82 - QB SER 113 5.556% * 0.0558% (0.18 1.0 1.00 0.02 0.02) = 0.056%
HA ASP- 75 - QB SER 113 5.556% * 0.0498% (0.16 1.0 1.00 0.02 0.02) = 0.050%
HB2 SER 27 - QB SER 95 5.556% * 0.0419% (0.13 1.0 1.00 0.02 0.02) = 0.042%
HA LYS+ 66 - QB SER 95 5.556% * 0.0314% (0.10 1.0 1.00 0.02 0.02) = 0.031%
HB2 SER 27 - QB SER 113 5.556% * 0.0256% (0.08 1.0 1.00 0.02 0.02) = 0.026%
HA LYS+ 109 - QB SER 95 5.556% * 0.0202% (0.06 1.0 1.00 0.02 0.02) = 0.020%
HA LYS+ 66 - QB SER 113 5.556% * 0.0192% (0.06 1.0 1.00 0.02 0.02) = 0.019%
HA ASN 29 - QB SER 113 5.556% * 0.0155% (0.05 1.0 1.00 0.02 0.02) = 0.016%
HA LYS+ 109 - QB SER 113 5.556% * 0.0123% (0.04 1.0 1.00 0.02 0.02) = 0.012%
Peak 2753 (8.41, 3.86, 63.87 ppm):
8 chemical-shift based assignments, quality = 0.289, support = 2.58, residual support = 8.32:
O HN SER 95 - QB SER 95 12.500% * 99.5319% (0.29 10.0 2.59 8.36) = 99.532% kept
HN ALA 13 - QB SER 95 12.500% * 0.0963% (0.28 1.0 0.02 0.02) = 0.096%
HN ARG+ 110 - QB SER 95 12.500% * 0.0848% (0.25 1.0 0.02 0.02) = 0.085%
HN GLU- 98 - QB SER 95 12.500% * 0.0718% (0.21 1.0 0.02 0.02) = 0.072%
HN SER 95 - QB SER 113 12.500% * 0.0608% (0.18 1.0 0.02 0.02) = 0.061%
HN ALA 13 - QB SER 113 12.500% * 0.0588% (0.17 1.0 0.02 0.02) = 0.059%
HN ARG+ 110 - QB SER 113 12.500% * 0.0518% (0.15 1.0 0.02 0.02) = 0.052%
HN GLU- 98 - QB SER 113 12.500% * 0.0438% (0.13 1.0 0.02 0.02) = 0.044%
Peak 2754 (7.84, 4.01, 62.90 ppm):
6 chemical-shift based assignments, quality = 0.221, support = 2.98, residual support = 26.6:
O HN VAL 97 - HA VAL 97 16.667% * 99.2665% (0.22 10.0 3.00 26.77) = 99.266% kept
HN VAL 97 - HA VAL 114 16.667% * 0.3142% (0.71 1.0 0.02 0.02) = 0.314%
HN GLY 53 - HA VAL 114 16.667% * 0.2338% (0.52 1.0 0.02 0.02) = 0.234%
HN LYS+ 118 - HA VAL 114 16.667% * 0.0849% (0.19 1.0 0.02 0.02) = 0.085%
HN GLY 53 - HA VAL 97 16.667% * 0.0739% (0.17 1.0 0.02 0.02) = 0.074%
HN LYS+ 118 - HA VAL 97 16.667% * 0.0268% (0.06 1.0 0.02 0.02) = 0.027%
Peak 2755 (8.21, 4.01, 62.90 ppm):
16 chemical-shift based assignments, quality = 0.758, support = 0.993, residual support = 1.66:
O HN ARG+ 115 - HA VAL 114 6.250% * 99.3402% (0.76 10.0 1.00 1.67) = 99.340% kept
HN ASP- 93 - HA VAL 114 6.250% * 0.1663% (0.64 1.0 0.02 0.02) = 0.166%
HN ARG+ 115 - HA VAL 97 6.250% * 0.0628% (0.24 1.0 0.02 0.02) = 0.063%
HN THR 111 - HA VAL 114 6.250% * 0.0615% (0.24 1.0 0.02 0.02) = 0.061%
HN LEU 31 - HA VAL 114 6.250% * 0.0554% (0.21 1.0 0.02 0.02) = 0.055%
HN ASP- 93 - HA VAL 97 6.250% * 0.0525% (0.20 1.0 0.02 0.02) = 0.053%
HN GLY 86 - HA VAL 114 6.250% * 0.0497% (0.19 1.0 0.02 0.02) = 0.050%
HN GLY 64 - HA VAL 114 6.250% * 0.0497% (0.19 1.0 0.02 0.02) = 0.050%
HN GLY 87 - HA VAL 114 6.250% * 0.0443% (0.17 1.0 0.02 0.02) = 0.044%
HN ASP- 52 - HA VAL 114 6.250% * 0.0269% (0.10 1.0 0.02 0.02) = 0.027%
HN THR 111 - HA VAL 97 6.250% * 0.0194% (0.07 1.0 0.02 0.02) = 0.019%
HN LEU 31 - HA VAL 97 6.250% * 0.0175% (0.07 1.0 0.02 0.02) = 0.017%
HN GLY 86 - HA VAL 97 6.250% * 0.0157% (0.06 1.0 0.02 0.02) = 0.016%
HN GLY 64 - HA VAL 97 6.250% * 0.0157% (0.06 1.0 0.02 0.02) = 0.016%
HN GLY 87 - HA VAL 97 6.250% * 0.0140% (0.05 1.0 0.02 0.02) = 0.014%
HN ASP- 52 - HA VAL 97 6.250% * 0.0085% (0.03 1.0 0.02 0.02) = 0.009%
Peak 2756 (8.41, 4.01, 62.90 ppm):
8 chemical-shift based assignments, quality = 0.154, support = 2.8, residual support = 13.9:
O HN GLU- 98 - HA VAL 97 12.500% * 95.4313% (0.16 10.0 2.92 14.51) = 95.431% kept
HN ARG+ 110 - HA VAL 97 12.500% * 2.8258% (0.18 1.0 0.50 0.58) = 2.826% kept
HN SER 95 - HA VAL 114 12.500% * 0.4187% (0.69 1.0 0.02 0.02) = 0.419%
HN ALA 13 - HA VAL 114 12.500% * 0.4050% (0.66 1.0 0.02 0.02) = 0.405%
HN ARG+ 110 - HA VAL 114 12.500% * 0.3568% (0.58 1.0 0.02 0.02) = 0.357%
HN GLU- 98 - HA VAL 114 12.500% * 0.3021% (0.49 1.0 0.02 0.02) = 0.302%
HN SER 95 - HA VAL 97 12.500% * 0.1323% (0.22 1.0 0.02 0.02) = 0.132%
HN ALA 13 - HA VAL 97 12.500% * 0.1280% (0.21 1.0 0.02 0.02) = 0.128%
Peak 2757 (8.16, 1.27, 60.63 ppm):
11 chemical-shift based assignments, quality = 0.883, support = 0.991, residual support = 3.91:
O HN ALA 116 - QB ALA 116 9.091% * 99.1461% (0.89 10.0 1.00 3.95) = 99.146% kept
HN SER 113 - QB ALA 116 9.091% * 0.2055% (0.92 1.0 0.02 0.02) = 0.205%
HN TYR 107 - QB ALA 116 9.091% * 0.1983% (0.89 1.0 0.02 0.02) = 0.198%
HN TYR 100 - QB ALA 116 9.091% * 0.0921% (0.41 1.0 0.02 0.02) = 0.092%
HN GLY 108 - QB ALA 116 9.091% * 0.0845% (0.38 1.0 0.02 0.02) = 0.084%
HN LYS+ 99 - QB ALA 116 9.091% * 0.0845% (0.38 1.0 0.02 0.02) = 0.084%
HN MET 96 - QB ALA 116 9.091% * 0.0701% (0.31 1.0 0.02 0.02) = 0.070%
HN GLY 25 - QB ALA 116 9.091% * 0.0317% (0.14 1.0 0.02 0.02) = 0.032%
HN GLY 87 - QB ALA 116 9.091% * 0.0317% (0.14 1.0 0.02 0.02) = 0.032%
HN GLY 64 - QB ALA 116 9.091% * 0.0278% (0.12 1.0 0.02 0.02) = 0.028%
HN GLY 86 - QB ALA 116 9.091% * 0.0278% (0.12 1.0 0.02 0.02) = 0.028%
Peaks:
selected : 2572
with diagonal assignment : 374
without assignment possibility : 9
with one assignment possibility : 163
with multiple assignment possibilities : 2026
with given assignment possibilities : 0
with unique volume contribution : 390
with multiple volume contributions : 1799
eliminated by violation filter : 0
Peaks:
selected : 2572
without assignment : 73
with assignment : 2499
with unique assignment : 645
with multiple assignment : 1854
with reference assignment : 373
with identical reference assignment : 264
with compatible reference assignment : 109
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 2126
Atoms with eliminated volume contribution > 2.5:
HA GLN 49 6.0
QG1 VAL 73 3.0
Peak 2 (7.29, 7.29, 137.88 ppm):
1 diagonal assignment:
* HE1 HIS 80 - HE1 HIS 80 (0.80) kept
Peak 4 (7.06, 7.06, 133.29 ppm):
2 diagonal assignments:
* QD TYR 100 - QD TYR 100 (1.00) kept
QD TYR 107 - QD TYR 107 (0.07) kept
Peak 6 (7.27, 7.27, 132.58 ppm):
1 diagonal assignment:
* QD PHE 16 - QD PHE 16 (0.96) kept
Peak 7 (6.93, 6.93, 132.64 ppm):
1 diagonal assignment:
* QD TYR 22 - QD TYR 22 (1.00) kept
Peak 9 (7.18, 7.18, 131.93 ppm):
1 diagonal assignment:
* QD PHE 91 - QD PHE 91 (1.00) kept
Peak 10 (7.35, 7.35, 131.43 ppm):
1 diagonal assignment:
* QE PHE 16 - QE PHE 16 (1.00) kept
Peak 11 (7.28, 7.28, 131.79 ppm):
1 diagonal assignment:
* QE PHE 91 - QE PHE 91 (1.00) kept
Peak 13 (6.94, 6.94, 131.08 ppm):
1 diagonal assignment:
* QD TYR 77 - QD TYR 77 (1.00) kept
Peak 14 (6.72, 6.72, 130.50 ppm):
1 diagonal assignment:
* QD TYR 5 - QD TYR 5 (0.96) kept
Peak 15 (7.30, 7.30, 129.93 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 16 (7.21, 7.21, 129.79 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 17 (7.27, 7.27, 127.97 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 18 (7.19, 7.19, 127.34 ppm):
1 diagonal assignment:
* HD1 TRP 117 - HD1 TRP 117 (1.00) kept
Peak 19 (7.23, 7.23, 124.86 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 20 (7.17, 7.17, 124.64 ppm):
1 diagonal assignment:
* HH2 TRP 117 - HH2 TRP 117 (1.00) kept
Peak 21 (7.60, 7.60, 121.11 ppm):
1 diagonal assignment:
HN TYR 77 - HN TYR 77 (0.22) kept
Peak 22 (7.53, 7.53, 120.98 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 23 (6.84, 6.84, 118.79 ppm):
1 diagonal assignment:
* QE TYR 77 - QE TYR 77 (1.00) kept
Peak 25 (6.44, 6.44, 118.50 ppm):
1 diagonal assignment:
* QE TYR 5 - QE TYR 5 (1.00) kept
Peak 28 (6.99, 6.99, 117.72 ppm):
1 diagonal assignment:
* HD2 HIS 80 - HD2 HIS 80 (0.89) kept
Peak 29 (6.50, 6.50, 117.69 ppm):
1 diagonal assignment:
* QE TYR 22 - QE TYR 22 (1.00) kept
Peak 31 (7.43, 7.43, 114.58 ppm):
1 diagonal assignment:
* HZ2 TRP 117 - HZ2 TRP 117 (1.00) kept
Peak 32 (7.09, 7.09, 122.08 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 33 (7.69, 7.69, 121.19 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 34 (6.76, 6.76, 118.33 ppm):
2 diagonal assignments:
* QE TYR 100 - QE TYR 100 (1.00) kept
QE TYR 107 - QE TYR 107 (0.17) kept
Peak 37 (7.15, 7.15, 133.49 ppm):
0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0:
Peak unassigned.
Peak 38 (6.72, 6.72, 131.53 ppm):
1 diagonal assignment:
* QD PHE 51 - QD PHE 51 (0.96) kept
Peak 39 (7.00, 7.00, 131.27 ppm):
1 diagonal assignment:
* QE PHE 51 - QE PHE 51 (0.70) kept
Peak 40 (4.57, 7.06, 133.29 ppm):
8 chemical-shift based assignments, quality = 0.369, support = 2.62, residual support = 23.7:
HA TYR 100 - QD TYR 100 12.500% * 63.5209% (0.31 3.88 37.23) = 63.521% kept
HB THR 10 - QD TYR 100 12.500% * 13.5467% (0.57 0.45 0.02) = 13.547% kept
HA ASP- 105 - QD TYR 100 12.500% * 10.5209% (0.45 0.44 0.02) = 10.521% kept
HA ASP- 112 - QD TYR 100 12.500% * 10.5209% (0.45 0.44 0.02) = 10.521% kept
HA ASP- 105 - QD TYR 107 12.500% * 1.5138% (0.12 0.24 0.02) = 1.514% kept
HB THR 10 - QD TYR 107 12.500% * 0.1612% (0.15 0.02 0.02) = 0.161%
HA ASP- 112 - QD TYR 107 12.500% * 0.1277% (0.12 0.02 0.02) = 0.128%
HA TYR 100 - QD TYR 107 12.500% * 0.0879% (0.08 0.02 0.02) = 0.088%
Peak 41 (7.08, 7.08, 133.34 ppm):
2 diagonal assignments:
* QD TYR 107 - QD TYR 107 (1.00) kept
QD TYR 100 - QD TYR 100 (0.07) kept
Peak 42 (4.43, 7.08, 133.34 ppm):
16 chemical-shift based assignments, quality = 0.699, support = 3.88, residual support = 50.3:
T HA TYR 107 - QD TYR 107 6.250% * 84.5069% (0.73 10.00 4.52 59.48) = 84.507% kept
T HA SER 113 - QD TYR 107 6.250% * 13.3732% (0.57 10.00 0.41 0.02) = 13.373% kept
HA SER 103 - QD TYR 107 6.250% * 1.3976% (0.69 1.00 0.35 0.02) = 1.398% kept
T HA TYR 107 - QD TYR 100 6.250% * 0.2269% (0.19 10.00 0.02 0.02) = 0.227%
T HA SER 113 - QD TYR 100 6.250% * 0.1769% (0.15 10.00 0.02 0.02) = 0.177%
HA TYR 77 - QD TYR 107 6.250% * 0.1044% (0.90 1.00 0.02 0.02) = 0.104%
HB THR 42 - QD TYR 107 6.250% * 0.0478% (0.41 1.00 0.02 0.02) = 0.048%
HA MET 102 - QD TYR 107 6.250% * 0.0437% (0.38 1.00 0.02 0.02) = 0.044%
HA TYR 77 - QD TYR 100 6.250% * 0.0280% (0.24 1.00 0.02 0.02) = 0.028%
HA SER 103 - QD TYR 100 6.250% * 0.0215% (0.18 1.00 0.02 0.02) = 0.021%
HA1 GLY 59 - QD TYR 107 6.250% * 0.0204% (0.18 1.00 0.02 0.02) = 0.020%
HA GLN 56 - QD TYR 107 6.250% * 0.0180% (0.15 1.00 0.02 0.02) = 0.018%
HB THR 42 - QD TYR 100 6.250% * 0.0128% (0.11 1.00 0.02 0.02) = 0.013%
HA MET 102 - QD TYR 100 6.250% * 0.0117% (0.10 1.00 0.02 0.02) = 0.012%
HA1 GLY 59 - QD TYR 100 6.250% * 0.0055% (0.05 1.00 0.02 0.02) = 0.005%
HA GLN 56 - QD TYR 100 6.250% * 0.0048% (0.04 1.00 0.02 0.02) = 0.005%
Peak 43 (4.57, 6.76, 118.33 ppm):
8 chemical-shift based assignments, quality = 0.369, support = 1.31, residual support = 17.7:
HA TYR 100 - QE TYR 100 12.500% * 47.5539% (0.25 2.37 37.23) = 47.554% kept
HA ASP- 112 - QE TYR 100 12.500% * 17.5379% (0.53 0.41 0.02) = 17.538% kept
HB THR 10 - QE TYR 100 12.500% * 14.5078% (0.49 0.37 0.02) = 14.508% kept
HA ASP- 105 - QE TYR 100 12.500% * 14.2284% (0.53 0.34 0.02) = 14.228% kept
HA ASP- 105 - QE TYR 107 12.500% * 4.1249% (0.22 0.24 0.02) = 4.125% kept
HA ASP- 112 - QE TYR 107 12.500% * 1.5605% (0.22 0.09 0.02) = 1.561% kept
HB THR 10 - QE TYR 107 12.500% * 0.3218% (0.20 0.02 0.02) = 0.322%
HA TYR 100 - QE TYR 107 12.500% * 0.1649% (0.10 0.02 0.02) = 0.165%
Peak 44 (6.78, 6.78, 118.33 ppm):
2 diagonal assignments:
* QE TYR 107 - QE TYR 107 (1.00) kept
QE TYR 100 - QE TYR 100 (0.17) kept
Peak 45 (5.42, 6.44, 118.50 ppm):
2 chemical-shift based assignments, quality = 0.759, support = 3.82, residual support = 96.5:
T HA TYR 5 - QE TYR 5 50.000% * 99.3521% (0.76 10.00 3.84 97.15) = 99.352% kept
HA LYS+ 21 - QE TYR 5 50.000% * 0.6479% (0.25 1.00 0.40 3.09) = 0.648%
Peak 46 (4.81, 6.44, 118.50 ppm):
2 chemical-shift based assignments, quality = 0.891, support = 0.694, residual support = 1.35:
HA GLN 49 - QE TYR 5 50.000% * 98.7125% (0.90 0.70 1.37) = 98.712% kept
HA ASN 12 - QE TYR 5 50.000% * 1.2875% (0.41 0.02 0.14) = 1.288% kept
Peak 47 (4.35, 6.44, 118.50 ppm):
9 chemical-shift based assignments, quality = 0.595, support = 3.63, residual support = 24.3:
T HA LYS+ 69 - QE TYR 5 11.111% * 65.8138% (0.57 10.00 3.95 25.40) = 65.814% kept
HB2 SER 67 - QE TYR 5 11.111% * 14.1073% (0.95 1.00 2.57 1.10) = 14.107% kept
HA VAL 4 - QE TYR 5 11.111% * 11.1294% (0.57 1.00 3.38 47.09) = 11.129% kept
HA ASP- 75 - QE TYR 5 11.111% * 5.6945% (0.20 1.00 4.95 38.33) = 5.694% kept
HA LYS+ 66 - QE TYR 5 11.111% * 2.3388% (0.65 1.00 0.62 0.02) = 2.339% kept
HA ALA 65 - QE TYR 5 11.111% * 0.4901% (0.99 1.00 0.09 0.02) = 0.490%
HA ASN 29 - QE TYR 5 11.111% * 0.3791% (0.73 1.00 0.09 0.02) = 0.379%
HA LYS+ 58 - QE TYR 5 11.111% * 0.0290% (0.25 1.00 0.02 0.33) = 0.029%
HA ARG+ 110 - QE TYR 5 11.111% * 0.0179% (0.15 1.00 0.02 0.02) = 0.018%
Peak 48 (4.35, 6.72, 130.50 ppm):
9 chemical-shift based assignments, quality = 0.512, support = 4.56, residual support = 28.0:
T HA ASP- 75 - QD TYR 5 11.111% * 31.4684% (0.19 10.00 6.45 38.33) = 31.468% kept
HA VAL 4 - QD TYR 5 11.111% * 23.3373% (0.55 1.00 5.18 47.09) = 23.337% kept
HB2 SER 67 - QD TYR 5 11.111% * 19.2962% (0.93 1.00 2.57 1.10) = 19.296% kept
HA LYS+ 69 - QD TYR 5 11.111% * 18.7986% (0.55 1.00 4.18 25.40) = 18.799% kept
HA LYS+ 66 - QD TYR 5 11.111% * 3.1533% (0.63 1.00 0.61 0.02) = 3.153% kept
HA LYS+ 58 - QD TYR 5 11.111% * 1.9150% (0.24 1.00 0.97 0.33) = 1.915% kept
HA ASN 29 - QD TYR 5 11.111% * 1.8490% (0.71 1.00 0.32 0.02) = 1.849% kept
HA ALA 65 - QD TYR 5 11.111% * 0.1576% (0.97 1.00 0.02 0.02) = 0.158%
HA ARG+ 110 - QD TYR 5 11.111% * 0.0245% (0.15 1.00 0.02 0.02) = 0.025%
Peak 49 (5.42, 6.72, 130.50 ppm):
2 chemical-shift based assignments, quality = 0.744, support = 5.83, residual support = 96.5:
T HA TYR 5 - QD TYR 5 50.000% * 99.3521% (0.75 10.00 5.86 97.15) = 99.352% kept
HA LYS+ 21 - QD TYR 5 50.000% * 0.6479% (0.24 1.00 0.40 3.09) = 0.648%
Peak 50 (3.62, 6.72, 130.50 ppm):
3 chemical-shift based assignments, quality = 0.338, support = 3.53, residual support = 38.6:
T HA ALA 24 - QD TYR 5 33.333% * 76.6255% (0.24 10.00 4.17 49.93) = 76.625% kept
HA LYS+ 32 - QD TYR 5 33.333% * 17.9753% (0.75 1.00 1.53 1.63) = 17.975% kept
HD3 PRO 17 - QD TYR 5 33.333% * 5.3993% (0.30 1.00 1.14 0.33) = 5.399% kept
Peak 51 (3.35, 6.72, 130.50 ppm):
3 chemical-shift based assignments, quality = 0.752, support = 5.87, residual support = 28.1:
T HA ARG+ 74 - QD TYR 5 33.333% * 94.7546% (0.78 10.00 5.98 28.30) = 94.755% kept
HD2 ARG+ 74 - QD TYR 5 33.333% * 4.5860% (0.17 1.00 4.43 28.30) = 4.586% kept
QB TYR 77 - QD TYR 5 33.333% * 0.6594% (0.22 1.00 0.50 1.05) = 0.659%
Peak 52 (2.76, 6.72, 130.50 ppm):
4 chemical-shift based assignments, quality = 0.501, support = 4.65, residual support = 67.7:
O T HB2 TYR 5 - QD TYR 5 25.000% * 50.8703% (0.52 10.0 10.00 4.84 97.15) = 50.870% kept
T HB2 ASP- 6 - QD TYR 5 25.000% * 43.3488% (0.44 1.0 10.00 4.94 42.14) = 43.349% kept
HG2 GLU- 36 - QD TYR 5 25.000% * 4.9232% (0.98 1.0 1.00 1.02 0.30) = 4.923% kept
QB ASN 88 - QD TYR 5 25.000% * 0.8577% (0.48 1.0 1.00 0.36 0.11) = 0.858%
Peak 53 (2.61, 6.72, 130.50 ppm):
10 chemical-shift based assignments, quality = 0.714, support = 5.27, residual support = 47.3:
T HB3 ASP- 6 - QD TYR 5 10.000% * 47.2858% (0.90 1.0 10.00 5.31 42.14) = 47.286% kept
T HB3 ASP- 75 - QD TYR 5 10.000% * 35.1862% (0.67 1.0 10.00 5.95 38.33) = 35.186% kept
O T HB3 TYR 5 - QD TYR 5 10.000% * 14.2422% (0.27 10.0 10.00 4.35 97.15) = 14.242% kept
HB3 ASP- 70 - QD TYR 5 10.000% * 2.2851% (0.48 1.0 1.00 1.83 2.94) = 2.285% kept
HE3 LYS+ 32 - QD TYR 5 10.000% * 0.6094% (0.40 1.0 1.00 0.58 1.63) = 0.609%
T HB3 HIS 80 - QD TYR 5 10.000% * 0.2493% (0.48 1.0 10.00 0.02 0.02) = 0.249%
QB ASN 29 - QD TYR 5 10.000% * 0.0494% (0.95 1.0 1.00 0.02 0.02) = 0.049%
QE LYS+ 99 - QD TYR 5 10.000% * 0.0485% (0.93 1.0 1.00 0.02 0.02) = 0.048%
QB MET 102 - QD TYR 5 10.000% * 0.0230% (0.44 1.0 1.00 0.02 0.02) = 0.023%
HB3 ASP- 93 - QD TYR 5 10.000% * 0.0211% (0.40 1.0 1.00 0.02 0.02) = 0.021%
Peak 54 (2.21, 6.72, 130.50 ppm):
13 chemical-shift based assignments, quality = 0.484, support = 3.9, residual support = 24.0:
T HB2 LEU 68 - QD TYR 5 7.692% * 45.8918% (0.24 10.00 5.51 38.68) = 45.892% kept
HG2 PRO 23 - QD TYR 5 7.692% * 21.9989% (0.93 1.00 2.53 3.15) = 21.999% kept
HG LEU 68 - QD TYR 5 7.692% * 13.9816% (0.33 1.00 4.45 38.68) = 13.982% kept
HG2 GLN 49 - QD TYR 5 7.692% * 8.6978% (0.75 1.00 1.24 1.37) = 8.698% kept
HG2 GLU- 3 - QD TYR 5 7.692% * 5.1963% (0.40 1.00 1.37 0.63) = 5.196% kept
HG3 GLU- 36 - QD TYR 5 7.692% * 3.8948% (0.90 1.00 0.46 0.30) = 3.895% kept
QG GLU- 94 - QD TYR 5 7.692% * 0.0691% (0.37 1.00 0.02 0.02) = 0.069%
QG GLU- 89 - QD TYR 5 7.692% * 0.0628% (0.33 1.00 0.02 0.31) = 0.063%
HB2 MET 26 - QD TYR 5 7.692% * 0.0628% (0.33 1.00 0.02 0.02) = 0.063%
HG3 GLU- 19 - QD TYR 5 7.692% * 0.0459% (0.24 1.00 0.02 0.93) = 0.046%
HG2 MET 46 - QD TYR 5 7.692% * 0.0410% (0.22 1.00 0.02 0.02) = 0.041%
QG GLU- 101 - QD TYR 5 7.692% * 0.0322% (0.17 1.00 0.02 0.02) = 0.032%
QG GLU- 98 - QD TYR 5 7.692% * 0.0249% (0.13 1.00 0.02 0.02) = 0.025%
Peak 55 (1.88, 6.72, 130.50 ppm):
12 chemical-shift based assignments, quality = 0.694, support = 1.53, residual support = 8.78:
HB2 LYS+ 69 - QD TYR 5 8.333% * 33.0732% (0.78 2.12 25.40) = 33.073% kept
HG3 GLU- 3 - QD TYR 5 8.333% * 27.0693% (0.75 1.82 0.63) = 27.069% kept
QB GLU- 89 - QD TYR 5 8.333% * 12.6380% (0.95 0.67 0.31) = 12.638% kept
HB3 LYS+ 33 - QD TYR 5 8.333% * 9.1694% (0.27 1.69 1.02) = 9.169% kept
HB2 LYS+ 58 - QD TYR 5 8.333% * 5.9676% (0.48 0.63 0.33) = 5.968% kept
QB GLU- 101 - QD TYR 5 8.333% * 5.8566% (0.85 0.35 0.02) = 5.857% kept
QB LYS+ 32 - QD TYR 5 8.333% * 2.9556% (0.17 0.87 1.63) = 2.956% kept
HG3 PRO 17 - QD TYR 5 8.333% * 2.1316% (0.19 0.55 0.33) = 2.132% kept
QB GLU- 98 - QD TYR 5 8.333% * 0.3863% (0.97 0.02 0.02) = 0.386%
HB VAL 39 - QD TYR 5 8.333% * 0.3863% (0.97 0.02 0.02) = 0.386%
QB GLU- 60 - QD TYR 5 8.333% * 0.2979% (0.75 0.02 0.02) = 0.298%
HB VAL 82 - QD TYR 5 8.333% * 0.0683% (0.17 0.02 0.02) = 0.068%
Peak 56 (1.64, 6.72, 130.50 ppm):
13 chemical-shift based assignments, quality = 0.603, support = 3.6, residual support = 28.3:
HB VAL 73 - QD TYR 5 7.692% * 32.8347% (0.71 3.90 28.18) = 32.835% kept
HB2 LEU 7 - QD TYR 5 7.692% * 28.3326% (0.59 4.03 37.29) = 28.333% kept
HG LEU 7 - QD TYR 5 7.692% * 22.6962% (0.40 4.77 37.29) = 22.696% kept
HD3 LYS+ 33 - QD TYR 5 7.692% * 5.0848% (0.75 0.57 1.02) = 5.085% kept
HG2 LYS+ 34 - QD TYR 5 7.692% * 4.3893% (0.93 0.40 0.02) = 4.389% kept
HB3 LYS+ 58 - QD TYR 5 7.692% * 3.2240% (0.19 1.43 0.33) = 3.224% kept
HD3 LYS+ 34 - QD TYR 5 7.692% * 1.6510% (0.88 0.16 0.02) = 1.651% kept
HB2 ARG+ 47 - QD TYR 5 7.692% * 1.0071% (0.98 0.09 0.02) = 1.007% kept
QD LYS+ 92 - QD TYR 5 7.692% * 0.2235% (0.95 0.02 0.02) = 0.224%
QD LYS+ 120 - QD TYR 5 7.692% * 0.2191% (0.93 0.02 0.02) = 0.219%
QD LYS+ 119 - QD TYR 5 7.692% * 0.2009% (0.85 0.02 0.02) = 0.201%
QB LYS+ 118 - QD TYR 5 7.692% * 0.0790% (0.33 0.02 0.02) = 0.079%
QD LYS+ 99 - QD TYR 5 7.692% * 0.0578% (0.24 0.02 0.02) = 0.058%
Peak 57 (1.15, 6.72, 130.50 ppm):
9 chemical-shift based assignments, quality = 0.58, support = 4.6, residual support = 30.2:
T HB3 LEU 68 - QD TYR 5 11.111% * 60.9371% (0.52 10.00 5.11 38.68) = 60.937% kept
HG2 ARG+ 74 - QD TYR 5 11.111% * 18.5753% (0.63 1.00 4.96 28.30) = 18.575% kept
QG2 THR 10 - QD TYR 5 11.111% * 15.8457% (0.81 1.00 3.33 8.06) = 15.846% kept
HB3 LEU 57 - QD TYR 5 11.111% * 2.4141% (0.40 1.00 1.01 0.53) = 2.414% kept
HG3 ARG+ 78 - QD TYR 5 11.111% * 2.0377% (0.52 1.00 0.67 5.59) = 2.038% kept
QG2 THR 111 - QD TYR 5 11.111% * 0.0703% (0.59 1.00 0.02 0.02) = 0.070%
QG2 THR 14 - QD TYR 5 11.111% * 0.0476% (0.40 1.00 0.02 0.02) = 0.048%
QG2 THR 2 - QD TYR 5 11.111% * 0.0435% (0.37 1.00 0.02 0.02) = 0.043%
HB3 LYS+ 20 - QD TYR 5 11.111% * 0.0289% (0.24 1.00 0.02 2.43) = 0.029%
Peak 58 (0.87, 6.72, 130.50 ppm):
11 chemical-shift based assignments, quality = 0.804, support = 4.25, residual support = 33.5:
T QD1 LEU 7 - QD TYR 5 9.091% * 58.3860% (0.97 10.00 4.36 37.29) = 58.386% kept
T QD1 LEU 68 - QD TYR 5 9.091% * 28.6733% (0.48 10.00 4.76 38.68) = 28.673% kept
QG2 THR 10 - QD TYR 5 9.091% * 7.7628% (0.78 1.00 3.33 8.06) = 7.763% kept
QD1 LEU 50 - QD TYR 5 9.091% * 4.6200% (0.85 1.00 1.81 0.54) = 4.620% kept
QG2 ILE 9 - QD TYR 5 9.091% * 0.4132% (0.17 1.00 0.80 0.60) = 0.413%
QG1 VAL 114 - QD TYR 5 9.091% * 0.0472% (0.78 1.00 0.02 0.02) = 0.047%
QD2 LEU 37 - QD TYR 5 9.091% * 0.0334% (0.55 1.00 0.02 0.02) = 0.033%
QG2 VAL 38 - QD TYR 5 9.091% * 0.0287% (0.48 1.00 0.02 0.02) = 0.029%
QD1 ILE 9 - QD TYR 5 9.091% * 0.0147% (0.24 1.00 0.02 0.60) = 0.015%
QG1 VAL 84 - QD TYR 5 9.091% * 0.0117% (0.19 1.00 0.02 0.02) = 0.012%
QG2 VAL 39 - QD TYR 5 9.091% * 0.0091% (0.15 1.00 0.02 0.02) = 0.009%
Peak 59 (0.73, 6.72, 130.50 ppm):
8 chemical-shift based assignments, quality = 0.335, support = 4.47, residual support = 25.3:
T QG2 VAL 73 - QD TYR 5 12.500% * 57.8291% (0.27 10.00 5.31 28.18) = 57.829% kept
QG2 VAL 4 - QD TYR 5 12.500% * 16.5232% (0.30 1.00 5.15 47.09) = 16.523% kept
QG2 THR 10 - QD TYR 5 12.500% * 13.7152% (0.39 1.00 3.33 8.06) = 13.715% kept
QG2 ILE 48 - QD TYR 5 12.500% * 6.3471% (0.78 1.00 0.76 1.95) = 6.347% kept
QD1 LEU 57 - QD TYR 5 12.500% * 3.9755% (0.30 1.00 1.24 0.53) = 3.975% kept
QD2 LEU 35 - QD TYR 5 12.500% * 1.4816% (0.85 1.00 0.16 0.02) = 1.482% kept
QD1 ILE 79 - QD TYR 5 12.500% * 0.0642% (0.30 1.00 0.02 1.79) = 0.064%
QD1 LEU 61 - QD TYR 5 12.500% * 0.0642% (0.30 1.00 0.02 0.02) = 0.064%
Peak 60 (6.45, 6.72, 130.50 ppm):
1 chemical-shift based assignment, quality = 0.819, support = 3.79, residual support = 97.2:
O T QE TYR 5 - QD TYR 5 100.000% *100.0000% (0.82 10.0 10.00 3.79 97.15) = 100.000% kept
Peak 61 (6.72, 6.44, 118.50 ppm):
2 chemical-shift based assignments, quality = 0.778, support = 3.61, residual support = 91.2:
O T QD TYR 5 - QE TYR 5 50.000% * 93.5310% (0.76 10.0 10.00 3.79 97.15) = 93.531% kept
QD PHE 51 - QE TYR 5 50.000% * 6.4690% (0.98 1.0 1.00 1.08 5.74) = 6.469% kept
Peak 62 (7.64, 6.72, 130.50 ppm):
4 chemical-shift based assignments, quality = 0.538, support = 1.86, residual support = 2.54:
HN GLY 72 - QD TYR 5 25.000% * 54.4626% (0.59 2.36 4.04) = 54.463% kept
HN PHE 16 - QD TYR 5 25.000% * 28.0286% (0.63 1.14 0.72) = 28.029% kept
HN LYS+ 33 - QD TYR 5 25.000% * 12.5552% (0.17 1.88 1.02) = 12.555% kept
HD21 ASN 88 - QD TYR 5 25.000% * 4.9535% (0.30 0.42 0.11) = 4.953% kept
Peak 63 (8.87, 6.72, 130.50 ppm):
2 chemical-shift based assignments, quality = 0.787, support = 6.11, residual support = 78.7:
HN TYR 5 - QD TYR 5 50.000% * 80.8449% (0.75 7.23 97.15) = 80.845% kept
HN MET 18 - QD TYR 5 50.000% * 19.1551% (0.95 1.36 0.86) = 19.155% kept
Peak 67 (9.24, 6.72, 130.50 ppm):
3 chemical-shift based assignments, quality = 0.975, support = 5.24, residual support = 27.9:
HN ASP- 6 - QD TYR 5 33.333% * 57.4055% (0.98 5.89 42.14) = 57.406% kept
HN GLY 76 - QD TYR 5 33.333% * 42.4144% (0.97 4.39 8.81) = 42.414% kept
HN HIS 80 - QD TYR 5 33.333% * 0.1801% (0.90 0.02 0.02) = 0.180%
Peak 68 (7.64, 6.44, 118.50 ppm):
4 chemical-shift based assignments, quality = 0.531, support = 1.92, residual support = 2.43:
HN GLY 72 - QE TYR 5 25.000% * 51.8545% (0.53 2.58 4.04) = 51.855% kept
HN PHE 16 - QE TYR 5 25.000% * 29.4478% (0.73 1.06 0.72) = 29.448% kept
HN LYS+ 33 - QE TYR 5 25.000% * 10.7741% (0.14 2.09 1.02) = 10.774% kept
HD21 ASN 88 - QE TYR 5 25.000% * 7.9236% (0.38 0.55 0.11) = 7.924% kept
Peak 69 (8.46, 6.44, 118.50 ppm):
3 chemical-shift based assignments, quality = 0.83, support = 4.95, residual support = 19.8:
HN LYS+ 69 - QE TYR 5 33.333% * 77.6270% (0.80 6.08 25.40) = 77.627% kept
HN GLU- 89 - QE TYR 5 33.333% * 18.6506% (0.98 1.19 0.31) = 18.651% kept
HN ASP- 15 - QE TYR 5 33.333% * 3.7223% (0.69 0.34 0.02) = 3.722% kept
Peak 70 (7.36, 7.27, 132.58 ppm):
5 chemical-shift based assignments, quality = 0.911, support = 3.22, residual support = 105.2:
O QE PHE 16 - QD PHE 16 20.000% * 94.3344% (0.93 10.0 3.38 111.54) = 94.334% kept
HD22 ASN 12 - QD PHE 16 20.000% * 3.2293% (0.90 1.0 0.70 0.19) = 3.229% kept
HN VAL 38 - QD PHE 16 20.000% * 1.7237% (0.44 1.0 0.77 0.10) = 1.724% kept
HN LYS+ 66 - QD PHE 16 20.000% * 0.6928% (0.24 1.0 0.56 0.26) = 0.693%
HN THR 41 - QD PHE 16 20.000% * 0.0197% (0.19 1.0 0.02 0.02) = 0.020%
Peak 71 (7.67, 7.27, 132.58 ppm):
3 chemical-shift based assignments, quality = 0.757, support = 2.08, residual support = 2.02:
HN GLY 72 - QD PHE 16 33.333% * 77.7624% (0.75 2.54 2.57) = 77.762% kept
HN LYS+ 33 - QD PHE 16 33.333% * 16.4909% (0.97 0.42 0.16) = 16.491% kept
HN VAL 73 - QD PHE 16 33.333% * 5.7467% (0.24 0.58 0.02) = 5.747% kept
Peak 72 (8.43, 7.27, 132.58 ppm):
6 chemical-shift based assignments, quality = 0.561, support = 1.96, residual support = 12.0:
HN ASP- 15 - QD PHE 16 16.667% * 42.0700% (0.27 3.73 27.06) = 42.070% kept
HN ALA 13 - QD PHE 16 16.667% * 27.0797% (0.95 0.69 2.10) = 27.080% kept
HN SER 95 - QD PHE 16 16.667% * 17.7788% (0.93 0.46 0.10) = 17.779% kept
HN LYS+ 69 - QD PHE 16 16.667% * 9.2047% (0.19 1.15 0.02) = 9.205% kept
HN GLU- 98 - QD PHE 16 16.667% * 3.6166% (0.22 0.40 0.02) = 3.617% kept
HN ARG+ 110 - QD PHE 16 16.667% * 0.2501% (0.30 0.02 0.02) = 0.250%
Peak 73 (7.27, 7.35, 131.43 ppm):
5 chemical-shift based assignments, quality = 0.993, support = 3.26, residual support = 107.4:
O QD PHE 16 - QE PHE 16 20.000% * 96.2721% (1.00 10.0 3.38 111.54) = 96.272% kept
QE PHE 91 - QE PHE 16 20.000% * 1.9166% (0.90 1.0 0.44 0.30) = 1.917% kept
HN ASP- 63 - QE PHE 16 20.000% * 1.2823% (0.99 1.0 0.27 0.02) = 1.282% kept
HE1 HIS 80 - QE PHE 16 20.000% * 0.4930% (0.45 1.0 0.23 0.10) = 0.493%
HN MET 46 - QE PHE 16 20.000% * 0.0361% (0.38 1.0 0.02 0.02) = 0.036%
Peak 74 (6.50, 6.93, 132.64 ppm):
1 chemical-shift based assignment, quality = 0.98, support = 5.68, residual support = 159.1:
O T QE TYR 22 - QD TYR 22 100.000% *100.0000% (0.98 10.0 10.00 5.68 159.07) = 100.000% kept
Peak 75 (6.93, 6.50, 117.69 ppm):
3 chemical-shift based assignments, quality = 0.982, support = 5.29, residual support = 144.8:
O QD TYR 22 - QE TYR 22 33.333% * 90.9330% (0.99 10.0 5.68 159.07) = 90.933% kept
QD TYR 77 - QE TYR 22 33.333% * 7.0376% (0.99 1.0 1.55 1.94) = 7.038% kept
HD22 ASN 88 - QE TYR 22 33.333% * 2.0294% (0.53 1.0 0.84 1.03) = 2.029% kept
Peak 76 (8.56, 6.93, 132.64 ppm):
2 chemical-shift based assignments, quality = 0.306, support = 7.91, residual support = 157.9:
HN TYR 22 - QD TYR 22 50.000% * 99.2761% (0.31 7.97 159.07) = 99.276% kept
HN GLU- 94 - QD TYR 22 50.000% * 0.7239% (0.90 0.02 0.02) = 0.724%
Peak 77 (7.01, 6.72, 131.53 ppm):
2 chemical-shift based assignments, quality = 0.947, support = 3.3, residual support = 119.0:
O T QE PHE 51 - QD PHE 51 50.000% * 96.7865% (0.97 10.0 10.00 3.31 122.48) = 96.787% kept
HD2 HIS 80 - QD PHE 51 50.000% * 3.2135% (0.22 1.0 1.00 2.96 14.40) = 3.213% kept
Peak 78 (6.72, 7.00, 131.27 ppm):
2 chemical-shift based assignments, quality = 0.823, support = 3.21, residual support = 113.2:
O T QD PHE 51 - QE PHE 51 50.000% * 92.0919% (0.83 10.0 10.00 3.31 122.48) = 92.092% kept
QD TYR 5 - QE PHE 51 50.000% * 7.9081% (0.70 1.0 1.00 2.05 5.74) = 7.908% kept
Peak 79 (9.81, 6.72, 131.53 ppm):
1 chemical-shift based assignment, quality = 0.172, support = 6.48, residual support = 122.5:
HN PHE 51 - QD PHE 51 100.000% *100.0000% (0.17 6.48 122.48) = 100.000% kept
Peak 80 (8.31, 6.72, 131.53 ppm):
9 chemical-shift based assignments, quality = 0.526, support = 3.32, residual support = 11.2:
HN GLN 56 - QD PHE 51 11.111% * 78.1957% (0.55 4.02 13.89) = 78.196% kept
HN ASP- 55 - QD PHE 51 11.111% * 10.2853% (0.22 1.35 2.91) = 10.285% kept
HN LEU 28 - QD PHE 51 11.111% * 9.8233% (0.71 0.39 0.11) = 9.823% kept
HN MET 102 - QD PHE 51 11.111% * 0.6159% (0.88 0.02 0.02) = 0.616%
HN VAL 39 - QD PHE 51 11.111% * 0.5499% (0.78 0.02 0.02) = 0.550%
HN SER 103 - QD PHE 51 11.111% * 0.2120% (0.30 0.02 0.02) = 0.212%
HN ASP- 112 - QD PHE 51 11.111% * 0.1060% (0.15 0.02 0.02) = 0.106%
HN ASP- 83 - QD PHE 51 11.111% * 0.1060% (0.15 0.02 0.02) = 0.106%
HN GLU- 101 - QD PHE 51 11.111% * 0.1060% (0.15 0.02 0.02) = 0.106%
Peak 81 (6.84, 6.94, 131.08 ppm):
2 chemical-shift based assignments, quality = 0.946, support = 2.26, residual support = 48.1:
O QE TYR 77 - QD TYR 77 50.000% * 99.9566% (0.95 10.0 2.26 48.14) = 99.957% kept
HE22 GLN 56 - QD TYR 77 50.000% * 0.0434% (0.41 1.0 0.02 0.29) = 0.043%
Peak 82 (6.94, 6.84, 118.79 ppm):
3 chemical-shift based assignments, quality = 0.961, support = 2.19, residual support = 45.5:
O QD TYR 77 - QE TYR 77 33.333% * 94.3338% (0.98 10.0 2.26 48.14) = 94.334% kept
QD TYR 22 - QE TYR 77 33.333% * 3.4738% (0.89 1.0 0.80 1.94) = 3.474% kept
HD22 ASN 88 - QE TYR 77 33.333% * 2.1924% (0.34 1.0 1.34 1.15) = 2.192% kept
Peak 83 (7.62, 6.84, 118.79 ppm):
5 chemical-shift based assignments, quality = 0.579, support = 3.14, residual support = 19.0:
HN TYR 77 - QE TYR 77 20.000% * 34.5946% (0.45 4.01 48.14) = 34.595% kept
HN ASP- 75 - QE TYR 77 20.000% * 26.1939% (0.28 4.90 6.15) = 26.194% kept
HN PHE 16 - QE TYR 77 20.000% * 25.9829% (0.89 1.51 2.39) = 25.983% kept
HD21 ASN 88 - QE TYR 77 20.000% * 11.7634% (0.99 0.62 1.15) = 11.763% kept
HE21 GLN 56 - QE TYR 77 20.000% * 1.4652% (0.17 0.43 0.29) = 1.465% kept
Peak 84 (7.84, 6.84, 118.79 ppm):
2 chemical-shift based assignments, quality = 0.843, support = 3.7, residual support = 13.3:
HN GLY 53 - QE TYR 77 50.000% * 78.4929% (0.87 4.34 16.73) = 78.493% kept
HN VAL 97 - QE TYR 77 50.000% * 21.5071% (0.76 1.35 0.62) = 21.507% kept
Peak 85 (7.62, 6.94, 131.08 ppm):
5 chemical-shift based assignments, quality = 0.623, support = 3.34, residual support = 22.3:
HN TYR 77 - QD TYR 77 20.000% * 42.7395% (0.45 5.35 48.14) = 42.739% kept
HN PHE 16 - QD TYR 77 20.000% * 30.4180% (0.90 1.90 2.39) = 30.418% kept
HN ASP- 75 - QD TYR 77 20.000% * 13.8935% (0.28 2.80 6.15) = 13.893% kept
HD21 ASN 88 - QD TYR 77 20.000% * 11.9243% (0.99 0.67 1.15) = 11.924% kept
HE21 GLN 56 - QD TYR 77 20.000% * 1.0248% (0.18 0.33 0.29) = 1.025% kept
Peak 86 (8.82, 6.94, 131.08 ppm):
2 chemical-shift based assignments, quality = 0.64, support = 4.31, residual support = 26.1:
HN ARG+ 78 - QD TYR 77 50.000% * 87.1516% (0.61 4.87 29.94) = 87.152% kept
HN THR 62 - QD TYR 77 50.000% * 12.8484% (0.87 0.50 0.13) = 12.848% kept
Peak 88 (7.30, 6.99, 117.72 ppm):
3 chemical-shift based assignments, quality = 0.608, support = 3.4, residual support = 87.8:
O HE1 HIS 80 - HD2 HIS 80 33.333% * 94.9809% (0.61 10.0 3.53 92.39) = 94.981% kept
HN THR 14 - HD2 HIS 80 33.333% * 4.7029% (0.57 1.0 1.06 1.60) = 4.703% kept
QE PHE 91 - HD2 HIS 80 33.333% * 0.3162% (0.21 1.0 0.19 0.02) = 0.316%
Peak 89 (8.39, 7.29, 137.88 ppm):
7 chemical-shift based assignments, quality = 0.473, support = 1.97, residual support = 4.63:
HN LEU 50 - HE1 HIS 80 14.286% * 49.0896% (0.72 0.96 6.22) = 49.090% kept
HN ALA 13 - HE1 HIS 80 14.286% * 38.0925% (0.14 3.86 4.14) = 38.092% kept
HN VAL 4 - HE1 HIS 80 14.286% * 10.1025% (0.51 0.28 0.02) = 10.103% kept
HN GLU- 98 - HE1 HIS 80 14.286% * 1.1476% (0.80 0.02 0.02) = 1.148% kept
HN ARG+ 110 - HE1 HIS 80 14.286% * 1.0246% (0.72 0.02 0.02) = 1.025% kept
HN ASP- 104 - HE1 HIS 80 14.286% * 0.3191% (0.22 0.02 0.02) = 0.319%
HN SER 95 - HE1 HIS 80 14.286% * 0.2241% (0.16 0.02 0.02) = 0.224%
Peak 90 (7.43, 7.17, 124.64 ppm):
3 chemical-shift based assignments, quality = 0.988, support = 0.996, residual support = 6.98:
O HZ2 TRP 117 - HH2 TRP 117 33.333% * 99.6457% (0.99 10.0 1.00 7.00) = 99.646% kept
HE21 GLN 49 - HH2 TRP 117 33.333% * 0.2006% (1.00 1.0 0.02 0.02) = 0.201%
HN MET 26 - HH2 TRP 117 33.333% * 0.1537% (0.76 1.0 0.02 0.02) = 0.154%
Peak 91 (7.17, 7.43, 114.58 ppm):
3 chemical-shift based assignments, quality = 0.944, support = 1.03, residual support = 7.0:
O T HH2 TRP 117 - HZ2 TRP 117 33.333% * 97.0283% (0.97 10.0 10.00 1.00 7.00) = 97.028% kept
HD1 TRP 117 - HZ2 TRP 117 33.333% * 2.8877% (0.28 1.0 1.00 2.07 7.00) = 2.888% kept
QD PHE 91 - HZ2 TRP 117 33.333% * 0.0840% (0.84 1.0 1.00 0.02 0.02) = 0.084%
Peak 92 (6.77, 7.06, 133.29 ppm):
4 chemical-shift based assignments, quality = 0.825, support = 1.14, residual support = 40.2:
O T QE TYR 100 - QD TYR 100 25.000% * 84.6584% (0.95 10.0 10.00 1.00 37.23) = 84.658% kept
O T QE TYR 107 - QD TYR 107 25.000% * 14.5715% (0.16 10.0 10.00 1.99 59.48) = 14.572% kept
T QE TYR 107 - QD TYR 100 25.000% * 0.5428% (0.61 1.0 10.00 0.02 0.02) = 0.543%
T QE TYR 100 - QD TYR 107 25.000% * 0.2273% (0.25 1.0 10.00 0.02 0.02) = 0.227%
Peak 93 (7.06, 6.76, 118.33 ppm):
6 chemical-shift based assignments, quality = 0.811, support = 1.18, residual support = 41.1:
O QD TYR 100 - QE TYR 100 16.667% * 78.7232% (1.00 10.0 1.00 37.23) = 78.723% kept
O QD TYR 107 - QE TYR 107 16.667% * 19.9019% (0.13 10.0 1.99 59.48) = 19.902% kept
HD22 ASN 29 - QE TYR 100 16.667% * 0.9431% (0.90 1.0 0.13 0.02) = 0.943%
HD22 ASN 29 - QE TYR 107 16.667% * 0.3184% (0.37 1.0 0.11 0.02) = 0.318%
QD TYR 100 - QE TYR 107 16.667% * 0.0647% (0.41 1.0 0.02 0.02) = 0.065%
QD TYR 107 - QE TYR 100 16.667% * 0.0487% (0.31 1.0 0.02 0.02) = 0.049%
Peak 94 (6.79, 7.08, 133.34 ppm):
4 chemical-shift based assignments, quality = 0.897, support = 1.91, residual support = 57.6:
O T QE TYR 107 - QD TYR 107 25.000% * 92.3443% (0.97 10.0 10.00 1.99 59.48) = 92.344% kept
O T QE TYR 100 - QD TYR 100 25.000% * 7.1418% (0.07 10.0 10.00 1.00 37.23) = 7.142% kept
T QE TYR 100 - QD TYR 107 25.000% * 0.2660% (0.28 1.0 10.00 0.02 0.02) = 0.266%
T QE TYR 107 - QD TYR 100 25.000% * 0.2479% (0.26 1.0 10.00 0.02 0.02) = 0.248%
Peak 95 (7.08, 6.78, 118.33 ppm):
6 chemical-shift based assignments, quality = 0.947, support = 1.92, residual support = 58.0:
O QD TYR 107 - QE TYR 107 16.667% * 94.0861% (1.00 10.0 1.99 59.48) = 94.086% kept
O QD TYR 100 - QE TYR 100 16.667% * 5.4086% (0.11 10.0 1.00 37.23) = 5.409% kept
HD22 ASN 29 - QE TYR 107 16.667% * 0.2933% (0.57 1.0 0.11 0.02) = 0.293%
HD22 ASN 29 - QE TYR 100 16.667% * 0.1468% (0.23 1.0 0.13 0.02) = 0.147%
QD TYR 107 - QE TYR 100 16.667% * 0.0389% (0.41 1.0 0.02 0.02) = 0.039%
QD TYR 100 - QE TYR 107 16.667% * 0.0263% (0.28 1.0 0.02 0.02) = 0.026%
Peak 96 (3.62, 6.44, 118.50 ppm):
3 chemical-shift based assignments, quality = 0.332, support = 2.96, residual support = 37.2:
T HA ALA 24 - QE TYR 5 33.333% * 73.8503% (0.22 10.00 3.43 49.93) = 73.850% kept
HA LYS+ 32 - QE TYR 5 33.333% * 21.2352% (0.73 1.00 1.76 1.63) = 21.235% kept
HD3 PRO 17 - QE TYR 5 33.333% * 4.9145% (0.28 1.00 1.07 0.33) = 4.914% kept
Peak 97 (3.35, 6.44, 118.50 ppm):
1 chemical-shift based assignment, quality = 0.448, support = 5.48, residual support = 28.3:
T HA ARG+ 74 - QE TYR 5 100.000% *100.0000% (0.45 10.00 5.48 28.30) = 100.000% kept
Peak 98 (2.76, 6.44, 118.50 ppm):
4 chemical-shift based assignments, quality = 0.552, support = 2.44, residual support = 53.8:
HB2 TYR 5 - QE TYR 5 25.000% * 39.5588% (0.49 3.12 97.15) = 39.559% kept
HB2 ASP- 6 - QE TYR 5 25.000% * 36.4536% (0.49 2.87 42.14) = 36.454% kept
QB ASN 88 - QE TYR 5 25.000% * 12.1649% (0.53 0.89 0.11) = 12.165% kept
HG2 GLU- 36 - QE TYR 5 25.000% * 11.8226% (1.00 0.45 0.30) = 11.823% kept
Peak 99 (2.62, 6.44, 118.50 ppm):
10 chemical-shift based assignments, quality = 0.622, support = 2.53, residual support = 25.4:
HB3 ASP- 6 - QE TYR 5 10.000% * 34.3062% (0.65 2.84 42.14) = 34.306% kept
HB3 ASP- 70 - QE TYR 5 10.000% * 27.7339% (0.80 1.85 2.94) = 27.734% kept
HB3 ASP- 75 - QE TYR 5 10.000% * 25.8618% (0.38 3.68 38.33) = 25.862% kept
HE3 LYS+ 32 - QE TYR 5 10.000% * 11.0770% (0.73 0.82 1.63) = 11.077% kept
QB MET 102 - QE TYR 5 10.000% * 0.2859% (0.76 0.02 0.02) = 0.286%
QB ASN 29 - QE TYR 5 10.000% * 0.2716% (0.73 0.02 0.02) = 0.272%
QE LYS+ 99 - QE TYR 5 10.000% * 0.2570% (0.69 0.02 0.02) = 0.257%
HB3 HIS 80 - QE TYR 5 10.000% * 0.0833% (0.22 0.02 0.02) = 0.083%
HB3 ASP- 93 - QE TYR 5 10.000% * 0.0655% (0.18 0.02 0.02) = 0.066%
QB ASP- 105 - QE TYR 5 10.000% * 0.0577% (0.15 0.02 0.02) = 0.058%
Peak 100 (2.21, 6.44, 118.50 ppm):
12 chemical-shift based assignments, quality = 0.535, support = 3.65, residual support = 21.0:
T HB2 LEU 68 - QE TYR 5 8.333% * 38.9877% (0.22 10.00 5.32 38.68) = 38.988% kept
HG2 PRO 23 - QE TYR 5 8.333% * 22.0061% (0.97 1.00 2.60 3.15) = 22.006% kept
HG2 GLN 49 - QE TYR 5 8.333% * 13.6308% (0.80 1.00 1.94 1.37) = 13.631% kept
HG LEU 68 - QE TYR 5 8.333% * 13.0271% (0.31 1.00 4.82 38.68) = 13.027% kept
HG3 GLU- 36 - QE TYR 5 8.333% * 8.0149% (0.90 1.00 1.02 0.30) = 8.015% kept
HG2 GLU- 3 - QE TYR 5 8.333% * 2.3729% (0.38 1.00 0.72 0.63) = 2.373% kept
QG GLU- 89 - QE TYR 5 8.333% * 1.7248% (0.31 1.00 0.64 0.31) = 1.725% kept
QG GLU- 94 - QE TYR 5 8.333% * 0.0720% (0.41 1.00 0.02 0.02) = 0.072%
HB2 MET 26 - QE TYR 5 8.333% * 0.0541% (0.31 1.00 0.02 0.02) = 0.054%
HG2 MET 46 - QE TYR 5 8.333% * 0.0437% (0.25 1.00 0.02 0.02) = 0.044%
HG3 GLU- 19 - QE TYR 5 8.333% * 0.0390% (0.22 1.00 0.02 0.93) = 0.039%
QG GLU- 101 - QE TYR 5 8.333% * 0.0270% (0.15 1.00 0.02 0.02) = 0.027%
Peak 101 (1.90, 6.44, 118.50 ppm):
10 chemical-shift based assignments, quality = 0.817, support = 1.09, residual support = 0.762:
HB3 LYS+ 33 - QE TYR 5 10.000% * 53.2268% (1.00 1.32 1.02) = 53.227% kept
HG3 GLU- 3 - QE TYR 5 10.000% * 28.9739% (0.69 1.05 0.63) = 28.974% kept
QB GLU- 89 - QE TYR 5 10.000% * 11.3213% (0.41 0.68 0.31) = 11.321% kept
HB2 LYS+ 66 - QE TYR 5 10.000% * 4.2429% (0.92 0.11 0.02) = 4.243% kept
QB GLU- 94 - QE TYR 5 10.000% * 0.6741% (0.84 0.02 0.02) = 0.674%
HB3 GLN 56 - QE TYR 5 10.000% * 0.4895% (0.61 0.02 0.02) = 0.490%
QB GLU- 101 - QE TYR 5 10.000% * 0.4569% (0.57 0.02 0.02) = 0.457%
HB VAL 39 - QE TYR 5 10.000% * 0.2753% (0.34 0.02 0.02) = 0.275%
QB GLU- 98 - QE TYR 5 10.000% * 0.1797% (0.22 0.02 0.02) = 0.180%
HB3 GLU- 19 - QE TYR 5 10.000% * 0.1597% (0.20 0.02 0.93) = 0.160%
Peak 102 (1.61, 6.44, 118.50 ppm):
12 chemical-shift based assignments, quality = 0.739, support = 2.73, residual support = 17.3:
HB VAL 73 - QE TYR 5 8.333% * 60.4152% (0.84 4.04 28.18) = 60.415% kept
HB3 GLN 49 - QE TYR 5 8.333% * 10.7044% (0.45 1.33 1.37) = 10.704% kept
HD3 LYS+ 33 - QE TYR 5 8.333% * 9.4856% (0.80 0.66 1.02) = 9.486% kept
HD3 LYS+ 34 - QE TYR 5 8.333% * 8.3515% (0.65 0.72 0.02) = 8.352% kept
QD LYS+ 66 - QE TYR 5 8.333% * 3.3413% (0.49 0.38 0.02) = 3.341% kept
HB3 LEU 37 - QE TYR 5 8.333% * 2.6169% (0.76 0.19 0.02) = 2.617% kept
HB2 ARG+ 47 - QE TYR 5 8.333% * 2.1223% (0.38 0.32 0.02) = 2.122% kept
HG2 LYS+ 34 - QE TYR 5 8.333% * 2.1049% (0.57 0.21 0.02) = 2.105% kept
HB3 LYS+ 58 - QE TYR 5 8.333% * 0.6333% (0.28 0.13 0.33) = 0.633%
QD LYS+ 92 - QE TYR 5 8.333% * 0.0894% (0.25 0.02 0.02) = 0.089%
QD LYS+ 120 - QE TYR 5 8.333% * 0.0798% (0.22 0.02 0.02) = 0.080%
QD LYS+ 119 - QE TYR 5 8.333% * 0.0553% (0.15 0.02 0.02) = 0.055%
Peak 103 (1.15, 6.44, 118.50 ppm):
10 chemical-shift based assignments, quality = 0.56, support = 4.54, residual support = 30.5:
T HB3 LEU 68 - QE TYR 5 10.000% * 51.4875% (0.31 10.00 5.28 38.68) = 51.488% kept
HG2 ARG+ 74 - QE TYR 5 10.000% * 33.3885% (0.87 1.00 4.61 28.30) = 33.389% kept
QG2 THR 10 - QE TYR 5 10.000% * 13.7540% (0.81 1.00 2.04 8.06) = 13.754% kept
HG3 ARG+ 78 - QE TYR 5 10.000% * 0.9976% (0.31 1.00 0.39 5.59) = 0.998%
QG2 THR 111 - QE TYR 5 10.000% * 0.1393% (0.84 1.00 0.02 0.02) = 0.139%
HB3 LEU 57 - QE TYR 5 10.000% * 0.1079% (0.65 1.00 0.02 0.53) = 0.108%
QG2 THR 14 - QE TYR 5 10.000% * 0.0371% (0.22 1.00 0.02 0.02) = 0.037%
QG2 THR 2 - QE TYR 5 10.000% * 0.0330% (0.20 1.00 0.02 0.02) = 0.033%
QG LYS+ 118 - QE TYR 5 10.000% * 0.0292% (0.18 1.00 0.02 0.02) = 0.029%
QG2 THR 42 - QE TYR 5 10.000% * 0.0257% (0.15 1.00 0.02 0.02) = 0.026%
Peak 104 (0.88, 6.44, 118.50 ppm):
7 chemical-shift based assignments, quality = 0.698, support = 2.58, residual support = 34.2:
T QD1 LEU 7 - QE TYR 5 14.286% * 68.0069% (0.84 10.00 1.90 37.29) = 68.007% kept
T QD1 LEU 68 - QE TYR 5 14.286% * 21.3402% (0.25 10.00 5.19 38.68) = 21.340% kept
QG2 THR 10 - QE TYR 5 14.286% * 7.0783% (0.81 1.00 2.04 8.06) = 7.078% kept
QD1 LEU 50 - QE TYR 5 14.286% * 3.1730% (0.61 1.00 1.22 0.54) = 3.173% kept
QD2 LEU 37 - QE TYR 5 14.286% * 0.2523% (0.31 1.00 0.19 0.02) = 0.252%
QG1 VAL 114 - QE TYR 5 14.286% * 0.0839% (0.98 1.00 0.02 0.02) = 0.084%
QG2 VAL 38 - QE TYR 5 14.286% * 0.0654% (0.76 1.00 0.02 0.02) = 0.065%
Peak 105 (0.67, 6.44, 118.50 ppm):
4 chemical-shift based assignments, quality = 0.616, support = 1.52, residual support = 2.89:
QD1 ILE 48 - QE TYR 5 25.000% * 43.9555% (0.65 1.64 1.95) = 43.955% kept
QD1 LEU 31 - QE TYR 5 25.000% * 34.8561% (0.80 1.05 0.97) = 34.856% kept
QG2 THR 10 - QE TYR 5 25.000% * 21.0609% (0.25 2.04 8.06) = 21.061% kept
QG1 VAL 82 - QE TYR 5 25.000% * 0.1275% (0.15 0.02 0.02) = 0.127%
Peak 106 (5.02, 7.27, 132.58 ppm):
2 chemical-shift based assignments, quality = 0.748, support = 7.49, residual support = 111.4:
HA PHE 16 - QD PHE 16 50.000% * 99.8924% (0.75 7.50 111.54) = 99.892% kept
HA GLU- 8 - QD PHE 16 50.000% * 0.1076% (0.30 0.02 0.02) = 0.108%
Peak 107 (4.65, 7.27, 132.58 ppm):
6 chemical-shift based assignments, quality = 0.658, support = 4.35, residual support = 75.1:
HA PRO 17 - QD PHE 16 16.667% * 55.0191% (0.71 5.49 120.96) = 55.019% kept
HA ASP- 15 - QD PHE 16 16.667% * 30.6037% (0.55 3.92 27.06) = 30.604% kept
HA LEU 61 - QD PHE 16 16.667% * 6.4878% (0.95 0.49 0.02) = 6.488% kept
HA MET 18 - QD PHE 16 16.667% * 5.7002% (0.24 1.66 4.24) = 5.700% kept
HA ARG+ 47 - QD PHE 16 16.667% * 1.1244% (0.97 0.08 0.02) = 1.124% kept
HA SER 67 - QD PHE 16 16.667% * 1.0648% (0.95 0.08 0.12) = 1.065% kept
Peak 108 (4.21, 7.27, 132.58 ppm):
10 chemical-shift based assignments, quality = 0.764, support = 0.487, residual support = 0.203:
HA THR 2 - QD PHE 16 10.000% * 43.9897% (0.75 0.79 0.30) = 43.990% kept
HB THR 2 - QD PHE 16 10.000% * 21.7967% (0.96 0.31 0.30) = 21.797% kept
HB THR 85 - QD PHE 16 10.000% * 12.5000% (0.71 0.24 0.02) = 12.500% kept
HA GLU- 3 - QD PHE 16 10.000% * 10.2422% (0.44 0.32 0.02) = 10.242% kept
HA LYS+ 92 - QD PHE 16 10.000% * 7.2444% (0.96 0.10 0.02) = 7.244% kept
HA LYS+ 99 - QD PHE 16 10.000% * 1.4195% (0.96 0.02 0.02) = 1.420% kept
HA1 GLY 76 - QD PHE 16 10.000% * 1.0516% (0.71 0.02 0.02) = 1.052% kept
HA ALA 116 - QD PHE 16 10.000% * 0.8199% (0.55 0.02 0.02) = 0.820%
HA THR 85 - QD PHE 16 10.000% * 0.6493% (0.44 0.02 0.02) = 0.649%
HA GLU- 101 - QD PHE 16 10.000% * 0.2866% (0.19 0.02 0.02) = 0.287%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 110 (3.60, 7.27, 132.58 ppm):
3 chemical-shift based assignments, quality = 0.874, support = 6.43, residual support = 110.9:
T HD3 PRO 17 - QD PHE 16 33.333% * 91.6670% (0.88 10.00 6.89 120.96) = 91.667% kept
HA LYS+ 32 - QD PHE 16 33.333% * 7.3537% (0.93 1.00 1.52 0.25) = 7.354% kept
HA ALA 24 - QD PHE 16 33.333% * 0.9793% (0.82 1.00 0.23 0.02) = 0.979%
Peak 111 (3.86, 7.27, 132.58 ppm):
11 chemical-shift based assignments, quality = 0.654, support = 6.07, residual support = 99.7:
T HD2 PRO 17 - QD PHE 16 9.091% * 82.3158% (0.63 10.00 7.15 120.96) = 82.316% kept
HA VAL 39 - QD PHE 16 9.091% * 8.8880% (0.82 1.00 1.67 1.13) = 8.888% kept
QB SER 95 - QD PHE 16 9.091% * 3.2145% (0.88 1.00 0.56 0.10) = 3.215% kept
HB THR 41 - QD PHE 16 9.091% * 2.2685% (0.88 1.00 0.40 0.02) = 2.268% kept
HB3 SER 67 - QD PHE 16 9.091% * 1.9661% (0.55 1.00 0.55 0.12) = 1.966% kept
HA LEU 68 - QD PHE 16 9.091% * 0.8933% (0.44 1.00 0.31 0.14) = 0.893%
HB3 SER 45 - QD PHE 16 9.091% * 0.2345% (0.44 1.00 0.08 0.02) = 0.235%
HA1 GLY 108 - QD PHE 16 9.091% * 0.0823% (0.63 1.00 0.02 0.02) = 0.082%
QB SER 103 - QD PHE 16 9.091% * 0.0720% (0.55 1.00 0.02 0.02) = 0.072%
HA1 GLY 64 - QD PHE 16 9.091% * 0.0478% (0.37 1.00 0.02 0.02) = 0.048%
QB SER 113 - QD PHE 16 9.091% * 0.0172% (0.13 1.00 0.02 0.02) = 0.017%
Peak 112 (3.16, 7.27, 132.58 ppm):
2 chemical-shift based assignments, quality = 0.439, support = 6.35, residual support = 111.4:
O T HB2 PHE 16 - QD PHE 16 50.000% * 99.9001% (0.44 10.0 10.00 6.36 111.54) = 99.900% kept
HB2 TYR 22 - QD PHE 16 50.000% * 0.0999% (0.44 1.0 1.00 0.02 0.02) = 0.100%
Peak 113 (2.94, 7.27, 132.58 ppm):
10 chemical-shift based assignments, quality = 0.357, support = 6.3, residual support = 100.6:
O T HB3 PHE 16 - QD PHE 16 10.000% * 90.1774% (0.33 10.0 10.00 6.94 111.54) = 90.177% kept
HE2 LYS+ 33 - QD PHE 16 10.000% * 4.7075% (0.97 1.0 1.00 0.36 0.16) = 4.707% kept
HB2 ASP- 70 - QD PHE 16 10.000% * 2.5330% (0.24 1.0 1.00 0.77 0.02) = 2.533% kept
HB2 ASP- 63 - QD PHE 16 10.000% * 1.3557% (0.24 1.0 1.00 0.41 0.02) = 1.356% kept
HE3 LYS+ 58 - QD PHE 16 10.000% * 0.2620% (0.97 1.0 1.00 0.02 0.02) = 0.262%
HB2 PHE 51 - QD PHE 16 10.000% * 0.2551% (0.95 1.0 1.00 0.02 0.02) = 0.255%
HB3 TYR 107 - QD PHE 16 10.000% * 0.2501% (0.93 1.0 1.00 0.02 0.02) = 0.250%
HG2 MET 26 - QD PHE 16 10.000% * 0.2117% (0.78 1.0 1.00 0.02 0.02) = 0.212%
HB2 ASP- 55 - QD PHE 16 10.000% * 0.1816% (0.67 1.0 1.00 0.02 0.02) = 0.182%
HB2 ASP- 30 - QD PHE 16 10.000% * 0.0659% (0.24 1.0 1.00 0.02 0.02) = 0.066%
Peak 114 (2.59, 7.27, 132.58 ppm):
8 chemical-shift based assignments, quality = 0.811, support = 1.26, residual support = 2.1:
QG MET 18 - QD PHE 16 12.500% * 46.7416% (0.78 2.10 4.24) = 46.742% kept
HB3 HIS 80 - QD PHE 16 12.500% * 15.5615% (0.85 0.64 0.10) = 15.562% kept
HB3 TYR 5 - QD PHE 16 12.500% * 13.5089% (0.97 0.49 0.72) = 13.509% kept
HB3 ASP- 93 - QD PHE 16 12.500% * 11.0111% (0.90 0.43 0.02) = 11.011% kept
HB3 ASP- 75 - QD PHE 16 12.500% * 10.7887% (0.67 0.56 0.02) = 10.789% kept
QE LYS+ 99 - QD PHE 16 12.500% * 1.1701% (0.37 0.11 0.02) = 1.170% kept
HB3 ASP- 6 - QD PHE 16 12.500% * 1.0282% (0.40 0.09 0.02) = 1.028% kept
QB ASN 29 - QD PHE 16 12.500% * 0.1898% (0.33 0.02 0.02) = 0.190%
Peak 115 (2.48, 7.27, 132.58 ppm):
5 chemical-shift based assignments, quality = 0.835, support = 3.43, residual support = 24.5:
T QB ASP- 15 - QD PHE 16 20.000% * 90.3134% (0.88 10.00 3.78 27.06) = 90.313% kept
T HB3 ASP- 90 - QD PHE 16 20.000% * 8.0157% (0.52 10.00 0.30 0.10) = 8.016% kept
HB3 ASP- 63 - QD PHE 16 20.000% * 0.9320% (0.40 1.00 0.45 0.02) = 0.932%
HB3 ASP- 54 - QD PHE 16 20.000% * 0.7045% (0.67 1.00 0.20 0.14) = 0.705%
HB3 ASP- 30 - QD PHE 16 20.000% * 0.0344% (0.33 1.00 0.02 0.02) = 0.034%
Peak 116 (2.03, 7.27, 132.58 ppm):
12 chemical-shift based assignments, quality = 0.859, support = 0.857, residual support = 1.57:
QB MET 18 - QD PHE 16 8.333% * 32.7573% (0.96 1.00 1.19 4.24) = 32.757% kept
HB ILE 79 - QD PHE 16 8.333% * 29.0227% (0.88 1.00 1.15 0.56) = 29.023% kept
QG MET 96 - QD PHE 16 8.333% * 9.8002% (0.96 1.00 0.36 0.14) = 9.800% kept
HB VAL 97 - QD PHE 16 8.333% * 9.5749% (0.98 1.00 0.34 0.02) = 9.575% kept
QB LYS+ 99 - QD PHE 16 8.333% * 8.9337% (0.88 1.00 0.35 0.02) = 8.934% kept
HB ILE 9 - QD PHE 16 8.333% * 3.8616% (0.19 1.00 0.69 0.02) = 3.862% kept
HB3 LYS+ 34 - QD PHE 16 8.333% * 2.5261% (0.30 1.00 0.29 0.02) = 2.526% kept
T HG3 MET 46 - QD PHE 16 8.333% * 2.1098% (0.37 10.00 0.02 0.02) = 2.110% kept
HB VAL 114 - QD PHE 16 8.333% * 0.5318% (0.93 1.00 0.02 0.02) = 0.532%
HG3 GLN 49 - QD PHE 16 8.333% * 0.4876% (0.85 1.00 0.02 0.02) = 0.488%
HG3 GLU- 60 - QD PHE 16 8.333% * 0.3183% (0.55 1.00 0.02 0.02) = 0.318%
HB2 GLN 56 - QD PHE 16 8.333% * 0.0761% (0.13 1.00 0.02 0.02) = 0.076%
Peak 117 (0.91, 7.27, 132.58 ppm):
7 chemical-shift based assignments, quality = 0.861, support = 0.742, residual support = 0.746:
QG2 THR 10 - QD PHE 16 14.286% * 35.5950% (0.85 1.05 1.12) = 35.595% kept
QG1 VAL 39 - QD PHE 16 14.286% * 29.8387% (0.90 0.83 1.13) = 29.839% kept
QG1 VAL 73 - QD PHE 16 14.286% * 15.7068% (0.90 0.44 0.02) = 15.707% kept
QG1 VAL 97 - QD PHE 16 14.286% * 11.9853% (0.90 0.33 0.02) = 11.985% kept
QG2 VAL 38 - QD PHE 16 14.286% * 5.0030% (0.59 0.21 0.10) = 5.003% kept
QD1 LEU 37 - QD PHE 16 14.286% * 1.6310% (0.44 0.09 0.02) = 1.631% kept
QG1 VAL 114 - QD PHE 16 14.286% * 0.2403% (0.30 0.02 0.02) = 0.240%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 118 (1.15, 7.27, 132.58 ppm):
9 chemical-shift based assignments, quality = 0.599, support = 1.22, residual support = 2.55:
QG2 THR 10 - QD PHE 16 11.111% * 26.0645% (0.81 1.05 1.12) = 26.064% kept
QG2 THR 14 - QD PHE 16 11.111% * 25.6571% (0.48 1.76 7.07) = 25.657% kept
HG3 ARG+ 78 - QD PHE 16 11.111% * 25.1562% (0.59 1.38 1.59) = 25.156% kept
QG2 THR 2 - QD PHE 16 11.111% * 11.2246% (0.44 0.83 0.30) = 11.225% kept
HB3 LEU 68 - QD PHE 16 11.111% * 9.5640% (0.59 0.53 0.14) = 9.564% kept
HG2 ARG+ 74 - QD PHE 16 11.111% * 1.6277% (0.55 0.10 0.02) = 1.628% kept
QG2 THR 111 - QD PHE 16 11.111% * 0.3158% (0.52 0.02 0.02) = 0.316%
HB3 LEU 57 - QD PHE 16 11.111% * 0.2048% (0.33 0.02 0.02) = 0.205%
HB3 LYS+ 20 - QD PHE 16 11.111% * 0.1853% (0.30 0.02 0.02) = 0.185%
Peak 119 (3.88, 7.35, 131.43 ppm):
9 chemical-shift based assignments, quality = 0.829, support = 0.792, residual support = 0.884:
T HA VAL 39 - QE PHE 16 11.111% * 76.0992% (0.87 10.00 0.95 1.13) = 76.099% kept
T HA VAL 38 - QE PHE 16 11.111% * 11.2561% (0.49 10.00 0.25 0.10) = 11.256% kept
HA LEU 68 - QE PHE 16 11.111% * 5.1562% (0.99 1.00 0.56 0.14) = 5.156% kept
QB SER 95 - QE PHE 16 11.111% * 2.7609% (0.80 1.00 0.37 0.10) = 2.761% kept
T HB3 SER 45 - QE PHE 16 11.111% * 1.8314% (0.99 10.00 0.02 0.02) = 1.831% kept
T HB THR 41 - QE PHE 16 11.111% * 1.4796% (0.80 10.00 0.02 0.02) = 1.480% kept
HB3 SER 67 - QE PHE 16 11.111% * 1.1309% (1.00 1.00 0.12 0.12) = 1.131% kept
HA1 GLY 108 - QE PHE 16 11.111% * 0.1811% (0.98 1.00 0.02 0.02) = 0.181%
HA LYS+ 33 - QE PHE 16 11.111% * 0.1046% (0.57 1.00 0.02 0.16) = 0.105%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 120 (2.58, 7.35, 131.43 ppm):
7 chemical-shift based assignments, quality = 0.791, support = 0.511, residual support = 2.06:
QG MET 18 - QE PHE 16 14.286% * 44.7904% (1.00 0.65 4.24) = 44.790% kept
HB3 TYR 5 - QE PHE 16 14.286% * 20.2176% (0.76 0.38 0.72) = 20.218% kept
HB3 ASP- 93 - QE PHE 16 14.286% * 18.2173% (0.61 0.44 0.02) = 18.217% kept
HB3 HIS 80 - QE PHE 16 14.286% * 14.6687% (0.53 0.41 0.10) = 14.669% kept
HB3 ASP- 6 - QE PHE 16 14.286% * 1.2130% (0.15 0.11 0.02) = 1.213% kept
HB3 ASP- 75 - QE PHE 16 14.286% * 0.4688% (0.34 0.02 0.02) = 0.469%
HB3 ASP- 44 - QE PHE 16 14.286% * 0.4242% (0.31 0.02 0.13) = 0.424%
Peak 121 (5.27, 6.93, 132.64 ppm):
1 chemical-shift based assignment, quality = 0.278, support = 6.98, residual support = 159.1:
T HA TYR 22 - QD TYR 22 100.000% *100.0000% (0.28 10.00 6.98 159.07) = 100.000% kept
Peak 122 (4.06, 6.93, 132.64 ppm):
5 chemical-shift based assignments, quality = 0.338, support = 6.11, residual support = 96.8:
T HD2 PRO 23 - QD TYR 22 20.000% * 99.0508% (0.34 10.00 6.17 97.71) = 99.051% kept
HB THR 106 - QD TYR 22 20.000% * 0.2904% (1.00 1.00 0.02 0.02) = 0.290%
HB2 SER 45 - QD TYR 22 20.000% * 0.2519% (0.87 1.00 0.02 0.02) = 0.252%
HA1 GLY 40 - QD TYR 22 20.000% * 0.2425% (0.84 1.00 0.02 0.02) = 0.243%
HA1 GLY 25 - QD TYR 22 20.000% * 0.1644% (0.57 1.00 0.02 0.02) = 0.164%
Peak 123 (3.95, 6.93, 132.64 ppm):
4 chemical-shift based assignments, quality = 0.775, support = 0.353, residual support = 0.135:
HA LEU 28 - QD TYR 22 25.000% * 42.0514% (0.90 0.39 0.14) = 42.051% kept
QA GLY 86 - QD TYR 22 25.000% * 24.1475% (0.34 0.58 0.29) = 24.148% kept
HA GLU- 36 - QD TYR 22 25.000% * 18.6246% (0.92 0.17 0.02) = 18.625% kept
QA GLY 87 - QD TYR 22 25.000% * 15.1765% (0.95 0.13 0.02) = 15.176% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 124 (3.19, 6.93, 132.64 ppm):
2 chemical-shift based assignments, quality = 0.801, support = 6.27, residual support = 159.0:
O T HB2 TYR 22 - QD TYR 22 50.000% * 99.9781% (0.80 10.0 10.00 6.27 159.07) = 99.978% kept
QB TRP 117 - QD TYR 22 50.000% * 0.0219% (0.18 1.0 1.00 0.02 0.02) = 0.022%
Peak 125 (5.27, 6.50, 117.69 ppm):
1 chemical-shift based assignment, quality = 0.278, support = 6.46, residual support = 159.1:
HA TYR 22 - QE TYR 22 100.000% *100.0000% (0.28 6.46 159.07) = 100.000% kept
Peak 126 (4.81, 6.50, 117.69 ppm):
2 chemical-shift based assignments, quality = 0.924, support = 0.185, residual support = 0.349:
HA GLN 49 - QE TYR 22 50.000% * 96.3647% (0.95 0.19 0.34) = 96.365% kept
HA ASN 12 - QE TYR 22 50.000% * 3.6353% (0.34 0.02 0.58) = 3.635% kept
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 127 (4.52, 6.50, 117.69 ppm):
11 chemical-shift based assignments, quality = 0.88, support = 3.64, residual support = 51.5:
HA LYS+ 20 - QE TYR 22 9.091% * 49.0213% (0.87 4.70 27.07) = 49.021% kept
HA PRO 23 - QE TYR 22 9.091% * 38.6936% (1.00 3.23 97.71) = 38.694% kept
HA SER 45 - QE TYR 22 9.091% * 4.1114% (0.84 0.41 0.02) = 4.111% kept
HB THR 11 - QE TYR 22 9.091% * 4.1039% (0.69 0.50 0.02) = 4.104% kept
HB THR 10 - QE TYR 22 9.091% * 3.2640% (0.18 1.55 12.23) = 3.264% kept
HA THR 41 - QE TYR 22 9.091% * 0.2381% (0.99 0.02 0.02) = 0.238%
HA PHE 91 - QE TYR 22 9.091% * 0.1924% (0.80 0.02 0.02) = 0.192%
HA ASP- 93 - QE TYR 22 9.091% * 0.1264% (0.53 0.02 0.53) = 0.126%
HA MET 96 - QE TYR 22 9.091% * 0.0988% (0.41 0.02 0.02) = 0.099%
HA TYR 100 - QE TYR 22 9.091% * 0.0902% (0.38 0.02 0.02) = 0.090%
HA THR 14 - QE TYR 22 9.091% * 0.0599% (0.25 0.02 0.02) = 0.060%
Peak 128 (4.10, 6.50, 117.69 ppm):
6 chemical-shift based assignments, quality = 0.437, support = 6.06, residual support = 49.3:
HA LYS+ 34 - QE TYR 22 16.667% * 97.3728% (0.45 6.22 50.60) = 97.373% kept
HB2 SER 45 - QE TYR 22 16.667% * 0.7380% (0.25 0.08 0.02) = 0.738%
HA LYS+ 120 - QE TYR 22 16.667% * 0.6919% (0.99 0.02 0.02) = 0.692%
HA THR 106 - QE TYR 22 16.667% * 0.6919% (0.99 0.02 0.02) = 0.692%
HA1 GLY 25 - QE TYR 22 16.667% * 0.3673% (0.53 0.02 0.02) = 0.367%
HA LYS+ 119 - QE TYR 22 16.667% * 0.1381% (0.20 0.02 0.02) = 0.138%
Peak 129 (3.19, 6.50, 117.69 ppm):
2 chemical-shift based assignments, quality = 0.8, support = 5.36, residual support = 158.9:
HB2 TYR 22 - QE TYR 22 50.000% * 99.9185% (0.80 5.36 159.07) = 99.919% kept
QB TRP 117 - QE TYR 22 50.000% * 0.0815% (0.18 0.02 0.02) = 0.081%
Peak 130 (2.27, 6.93, 132.64 ppm):
4 chemical-shift based assignments, quality = 0.807, support = 5.67, residual support = 148.3:
O T HB3 TYR 22 - QD TYR 22 25.000% * 93.1976% (0.80 10.0 10.00 6.03 159.07) = 93.198% kept
HG2 GLU- 19 - QD TYR 22 25.000% * 5.0714% (0.99 1.0 1.00 0.88 1.66) = 5.071% kept
HB2 GLN 49 - QD TYR 22 25.000% * 1.6465% (0.61 1.0 1.00 0.47 0.34) = 1.647% kept
HB VAL 84 - QD TYR 22 25.000% * 0.0845% (0.73 1.0 1.00 0.02 0.02) = 0.085%
Peak 131 (2.02, 6.93, 132.64 ppm):
14 chemical-shift based assignments, quality = 0.706, support = 1.23, residual support = 20.9:
HB3 LYS+ 34 - QD TYR 22 7.143% * 32.4867% (0.84 1.42 50.60) = 32.487% kept
HB ILE 9 - QD TYR 22 7.143% * 31.6827% (0.69 1.68 13.20) = 31.683% kept
HB ILE 79 - QD TYR 22 7.143% * 18.0285% (0.90 0.73 0.31) = 18.029% kept
HB2 GLU- 19 - QD TYR 22 7.143% * 9.9264% (0.41 0.88 1.66) = 9.926% kept
HG3 GLN 49 - QD TYR 22 7.143% * 4.3671% (0.34 0.47 0.34) = 4.367% kept
HG3 GLU- 60 - QD TYR 22 7.143% * 0.5441% (0.99 0.02 0.02) = 0.544%
HG3 MET 46 - QD TYR 22 7.143% * 0.4923% (0.90 0.02 0.83) = 0.492%
QB LYS+ 99 - QD TYR 22 7.143% * 0.4923% (0.90 0.02 0.02) = 0.492%
HB VAL 114 - QD TYR 22 7.143% * 0.4585% (0.84 0.02 0.02) = 0.458%
QB MET 18 - QD TYR 22 7.143% * 0.4195% (0.76 0.02 0.16) = 0.419%
HB VAL 97 - QD TYR 22 7.143% * 0.3329% (0.61 0.02 0.02) = 0.333%
QG MET 102 - QD TYR 22 7.143% * 0.3108% (0.57 0.02 0.02) = 0.311%
QG MET 96 - QD TYR 22 7.143% * 0.2888% (0.53 0.02 0.02) = 0.289%
HB3 MET 26 - QD TYR 22 7.143% * 0.1694% (0.31 0.02 0.02) = 0.169%
Peak 132 (1.84, 6.93, 132.64 ppm):
11 chemical-shift based assignments, quality = 0.841, support = 2.23, residual support = 6.96:
T HB2 LEU 50 - QD TYR 22 9.091% * 76.4611% (0.92 10.00 2.16 7.30) = 76.461% kept
HG2 LYS+ 32 - QD TYR 22 9.091% * 6.5751% (0.84 1.00 1.90 0.83) = 6.575% kept
HG LEU 35 - QD TYR 22 9.091% * 5.9193% (0.41 1.00 3.48 11.07) = 5.919% kept
HB2 LEU 35 - QD TYR 22 9.091% * 5.7753% (0.41 1.00 3.39 11.07) = 5.775% kept
QB LYS+ 32 - QD TYR 22 9.091% * 2.0394% (0.84 1.00 0.59 0.83) = 2.039% kept
HB3 MET 46 - QD TYR 22 9.091% * 1.9046% (0.25 1.00 1.84 0.83) = 1.905% kept
HB VAL 82 - QD TYR 22 9.091% * 1.1869% (0.84 1.00 0.34 0.02) = 1.187% kept
HG3 PRO 17 - QD TYR 22 9.091% * 0.0663% (0.80 1.00 0.02 0.02) = 0.066%
HB2 LYS+ 58 - QD TYR 22 9.091% * 0.0371% (0.45 1.00 0.02 0.02) = 0.037%
QB GLU- 60 - QD TYR 22 9.091% * 0.0184% (0.22 1.00 0.02 0.02) = 0.018%
HB2 LYS+ 69 - QD TYR 22 9.091% * 0.0164% (0.20 1.00 0.02 0.02) = 0.016%
Peak 133 (1.67, 6.93, 132.64 ppm):
4 chemical-shift based assignments, quality = 0.338, support = 4.08, residual support = 26.1:
T HB2 LEU 7 - QD TYR 22 25.000% * 82.8200% (0.31 10.00 4.40 26.15) = 82.820% kept
HG LEU 7 - QD TYR 22 25.000% * 16.8438% (0.49 1.00 2.58 26.15) = 16.844% kept
QD LYS+ 99 - QD TYR 22 25.000% * 0.1843% (0.69 1.00 0.02 0.02) = 0.184%
QB LYS+ 118 - QD TYR 22 25.000% * 0.1519% (0.57 1.00 0.02 0.02) = 0.152%
Peak 134 (1.35, 6.93, 132.64 ppm):
12 chemical-shift based assignments, quality = 0.712, support = 2.72, residual support = 19.2:
HB3 LEU 7 - QD TYR 22 8.333% * 28.3314% (0.65 4.06 26.15) = 28.331% kept
HB2 LYS+ 20 - QD TYR 22 8.333% * 27.4937% (1.00 2.55 27.07) = 27.494% kept
QG2 THR 10 - QD TYR 22 8.333% * 13.3488% (0.29 4.27 12.23) = 13.349% kept
HB3 LEU 35 - QD TYR 22 8.333% * 10.9747% (0.76 1.33 11.07) = 10.975% kept
HB3 LEU 28 - QD TYR 22 8.333% * 6.5967% (1.00 0.61 0.14) = 6.597% kept
HG2 LYS+ 20 - QD TYR 22 8.333% * 5.3661% (0.34 1.46 27.07) = 5.366% kept
HG3 ARG+ 47 - QD TYR 22 8.333% * 3.4650% (0.87 0.37 0.18) = 3.465% kept
HB3 LYS+ 58 - QD TYR 22 8.333% * 2.2122% (0.62 0.33 0.02) = 2.212% kept
HG LEU 28 - QD TYR 22 8.333% * 1.7702% (0.22 0.74 0.14) = 1.770% kept
QG LYS+ 109 - QD TYR 22 8.333% * 0.1874% (0.87 0.02 0.02) = 0.187%
QG LYS+ 120 - QD TYR 22 8.333% * 0.1651% (0.76 0.02 0.02) = 0.165%
HG3 LYS+ 58 - QD TYR 22 8.333% * 0.0888% (0.41 0.02 0.02) = 0.089%
Peak 135 (1.13, 6.93, 132.64 ppm):
8 chemical-shift based assignments, quality = 0.865, support = 2.97, residual support = 13.6:
QG2 THR 10 - QD TYR 22 12.500% * 34.8987% (0.86 4.27 12.23) = 34.899% kept
HB3 LYS+ 20 - QD TYR 22 12.500% * 27.2715% (0.87 3.32 27.07) = 27.271% kept
HG3 ARG+ 78 - QD TYR 22 12.500% * 17.3420% (1.00 1.83 0.94) = 17.342% kept
HB3 LEU 68 - QD TYR 22 12.500% * 10.2268% (1.00 1.08 2.46) = 10.227% kept
HG3 LYS+ 20 - QD TYR 22 12.500% * 5.7659% (0.28 2.19 27.07) = 5.766% kept
QG2 THR 2 - QD TYR 22 12.500% * 3.7128% (0.97 0.41 0.02) = 3.713% kept
QG2 THR 14 - QD TYR 22 12.500% * 0.7449% (0.98 0.08 0.02) = 0.745%
QG2 THR 11 - QD TYR 22 12.500% * 0.0375% (0.20 0.02 0.02) = 0.037%
Peak 136 (0.87, 6.93, 132.64 ppm):
11 chemical-shift based assignments, quality = 0.75, support = 4.8, residual support = 15.9:
T QD1 LEU 7 - QD TYR 22 9.091% * 46.2207% (0.99 10.00 6.43 26.15) = 46.221% kept
T QD1 LEU 68 - QD TYR 22 9.091% * 22.6989% (0.49 10.00 2.83 2.46) = 22.699% kept
T QD1 ILE 9 - QD TYR 22 9.091% * 11.6281% (0.25 10.00 2.73 13.20) = 11.628% kept
QD1 LEU 50 - QD TYR 22 9.091% * 10.3678% (0.87 1.00 5.13 7.30) = 10.368% kept
QG2 THR 10 - QD TYR 22 9.091% * 7.8943% (0.79 1.00 4.27 12.23) = 7.894% kept
QD2 LEU 37 - QD TYR 22 9.091% * 0.8250% (0.57 1.00 0.62 0.02) = 0.825%
QG2 ILE 9 - QD TYR 22 9.091% * 0.2888% (0.18 1.00 0.71 13.20) = 0.289%
QG1 VAL 114 - QD TYR 22 9.091% * 0.0373% (0.80 1.00 0.02 0.02) = 0.037%
QG2 VAL 38 - QD TYR 22 9.091% * 0.0227% (0.49 1.00 0.02 0.02) = 0.023%
QG1 VAL 84 - QD TYR 22 9.091% * 0.0092% (0.20 1.00 0.02 0.02) = 0.009%
QG2 VAL 39 - QD TYR 22 9.091% * 0.0072% (0.15 1.00 0.02 0.02) = 0.007%
Peak 137 (0.36, 6.93, 132.64 ppm):
2 chemical-shift based assignments, quality = 0.649, support = 1.29, residual support = 2.13:
T HB3 ARG+ 74 - QD TYR 22 50.000% * 72.5155% (0.80 10.00 1.22 1.91) = 72.516% kept
T QD2 LEU 31 - QD TYR 22 50.000% * 27.4845% (0.25 10.00 1.48 2.70) = 27.484% kept
Peak 138 (2.27, 6.50, 117.69 ppm):
4 chemical-shift based assignments, quality = 0.948, support = 3.89, residual support = 109.8:
HB3 TYR 22 - QE TYR 22 25.000% * 68.7883% (0.97 5.07 159.07) = 68.788% kept
HG2 GLU- 19 - QE TYR 22 25.000% * 19.9770% (0.97 1.47 1.66) = 19.977% kept
HB2 GLN 49 - QE TYR 22 25.000% * 10.9754% (0.84 0.94 0.34) = 10.975% kept
HB VAL 84 - QE TYR 22 25.000% * 0.2594% (0.92 0.02 0.02) = 0.259%
Peak 139 (2.02, 6.50, 117.69 ppm):
14 chemical-shift based assignments, quality = 0.782, support = 6.38, residual support = 40.1:
T HB3 LYS+ 34 - QE TYR 22 7.143% * 75.9256% (0.84 10.00 7.55 50.60) = 75.926% kept
HB ILE 9 - QE TYR 22 7.143% * 11.7205% (0.69 1.00 3.75 13.20) = 11.721% kept
HB2 GLU- 19 - QE TYR 22 7.143% * 5.6641% (0.41 1.00 3.03 1.66) = 5.664% kept
HB ILE 79 - QE TYR 22 7.143% * 2.5526% (0.90 1.00 0.63 0.31) = 2.553% kept
HG3 MET 46 - QE TYR 22 7.143% * 1.7482% (0.90 1.00 0.43 0.83) = 1.748% kept
HG3 GLN 49 - QE TYR 22 7.143% * 1.4591% (0.34 1.00 0.94 0.34) = 1.459% kept
T QG MET 96 - QE TYR 22 7.143% * 0.4782% (0.53 10.00 0.02 0.02) = 0.478%
HG3 GLU- 60 - QE TYR 22 7.143% * 0.0901% (0.99 1.00 0.02 0.02) = 0.090%
QB LYS+ 99 - QE TYR 22 7.143% * 0.0815% (0.90 1.00 0.02 0.02) = 0.082%
HB VAL 114 - QE TYR 22 7.143% * 0.0759% (0.84 1.00 0.02 0.02) = 0.076%
QB MET 18 - QE TYR 22 7.143% * 0.0695% (0.76 1.00 0.02 0.16) = 0.069%
HB VAL 97 - QE TYR 22 7.143% * 0.0551% (0.61 1.00 0.02 0.02) = 0.055%
QG MET 102 - QE TYR 22 7.143% * 0.0515% (0.57 1.00 0.02 0.02) = 0.051%
HB3 MET 26 - QE TYR 22 7.143% * 0.0281% (0.31 1.00 0.02 0.02) = 0.028%
Peak 140 (1.80, 6.50, 117.69 ppm):
7 chemical-shift based assignments, quality = 0.385, support = 5.01, residual support = 13.1:
HG LEU 35 - QE TYR 22 14.286% * 35.9125% (0.38 6.25 11.07) = 35.912% kept
HB2 LEU 35 - QE TYR 22 14.286% * 32.6811% (0.38 5.69 11.07) = 32.681% kept
HD2 LYS+ 20 - QE TYR 22 14.286% * 20.1897% (0.34 3.87 27.07) = 20.190% kept
HB3 MET 46 - QE TYR 22 14.286% * 10.2952% (0.57 1.19 0.83) = 10.295% kept
QB GLU- 3 - QE TYR 22 14.286% * 0.7459% (0.65 0.08 0.02) = 0.746%
HB3 LYS+ 66 - QE TYR 22 14.286% * 0.1149% (0.38 0.02 0.02) = 0.115%
HB2 LEU 61 - QE TYR 22 14.286% * 0.0606% (0.20 0.02 0.02) = 0.061%
Peak 141 (1.63, 6.50, 117.69 ppm):
14 chemical-shift based assignments, quality = 0.89, support = 4.82, residual support = 39.6:
HG2 LYS+ 34 - QE TYR 22 7.143% * 36.4848% (0.99 5.93 50.60) = 36.485% kept
HD3 LYS+ 34 - QE TYR 22 7.143% * 35.3886% (0.97 5.91 50.60) = 35.389% kept
HD3 LYS+ 33 - QE TYR 22 7.143% * 12.0235% (0.87 2.23 1.61) = 12.023% kept
HB2 LEU 7 - QE TYR 22 7.143% * 6.2204% (0.49 2.06 26.15) = 6.220% kept
HG LEU 7 - QE TYR 22 7.143% * 5.3603% (0.31 2.80 26.15) = 5.360% kept
HB2 ARG+ 47 - QE TYR 22 7.143% * 2.7451% (0.98 0.45 0.18) = 2.745% kept
HB VAL 73 - QE TYR 22 7.143% * 1.0573% (0.84 0.20 0.25) = 1.057% kept
HB3 LYS+ 58 - QE TYR 22 7.143% * 0.3344% (0.21 0.26 0.02) = 0.334%
QD LYS+ 92 - QE TYR 22 7.143% * 0.1113% (0.90 0.02 0.13) = 0.111%
QD LYS+ 120 - QE TYR 22 7.143% * 0.1077% (0.87 0.02 0.02) = 0.108%
QD LYS+ 119 - QE TYR 22 7.143% * 0.0948% (0.76 0.02 0.02) = 0.095%
QB LYS+ 118 - QE TYR 22 7.143% * 0.0309% (0.25 0.02 0.02) = 0.031%
QD LYS+ 99 - QE TYR 22 7.143% * 0.0217% (0.18 0.02 0.02) = 0.022%
HB3 LEU 37 - QE TYR 22 7.143% * 0.0191% (0.15 0.02 0.02) = 0.019%
Peak 142 (1.36, 6.50, 117.69 ppm):
11 chemical-shift based assignments, quality = 0.664, support = 3.7, residual support = 20.7:
HB2 LYS+ 20 - QE TYR 22 9.091% * 39.4248% (0.69 5.02 27.07) = 39.425% kept
HB3 LEU 7 - QE TYR 22 9.091% * 26.5309% (0.99 2.34 26.15) = 26.531% kept
QG2 THR 10 - QE TYR 22 9.091% * 13.9687% (0.26 4.63 12.23) = 13.969% kept
HB3 LEU 35 - QE TYR 22 9.091% * 12.4540% (0.31 3.53 11.07) = 12.454% kept
HB3 LEU 28 - QE TYR 22 9.091% * 3.0579% (0.69 0.39 0.14) = 3.058% kept
HB3 LYS+ 58 - QE TYR 22 9.091% * 2.0803% (0.69 0.26 0.02) = 2.080% kept
HG3 ARG+ 47 - QE TYR 22 9.091% * 1.9986% (0.97 0.18 0.18) = 1.999% kept
QG LYS+ 109 - QE TYR 22 9.091% * 0.2209% (0.97 0.02 0.02) = 0.221%
HG LEU 28 - QE TYR 22 9.091% * 0.1481% (0.65 0.02 0.14) = 0.148%
QG LYS+ 120 - QE TYR 22 9.091% * 0.0706% (0.31 0.02 0.02) = 0.071%
QG LYS+ 119 - QE TYR 22 9.091% * 0.0453% (0.20 0.02 0.02) = 0.045%
Peak 143 (1.14, 6.50, 117.69 ppm):
9 chemical-shift based assignments, quality = 0.748, support = 4.74, residual support = 17.9:
T QG2 THR 10 - QE TYR 22 11.111% * 52.4348% (0.85 10.00 4.63 12.23) = 52.435% kept
T HB3 LYS+ 20 - QE TYR 22 11.111% * 39.9672% (0.65 10.00 5.45 27.07) = 39.967% kept
HB3 LEU 68 - QE TYR 22 11.111% * 2.2822% (0.92 1.00 0.80 2.46) = 2.282% kept
HG3 ARG+ 78 - QE TYR 22 11.111% * 2.2276% (0.92 1.00 0.78 0.94) = 2.228% kept
HG3 LYS+ 20 - QE TYR 22 11.111% * 2.0903% (0.14 1.00 5.00 27.07) = 2.090% kept
HG2 ARG+ 74 - QE TYR 22 11.111% * 0.5777% (0.25 1.00 0.75 1.91) = 0.578%
QG2 THR 14 - QE TYR 22 11.111% * 0.2071% (0.84 1.00 0.08 0.02) = 0.207%
QG2 THR 2 - QE TYR 22 11.111% * 0.1993% (0.80 1.00 0.08 0.02) = 0.199%
QG2 THR 111 - QE TYR 22 11.111% * 0.0138% (0.22 1.00 0.02 0.02) = 0.014%
Peak 144 (0.89, 6.50, 117.69 ppm):
9 chemical-shift based assignments, quality = 0.768, support = 4.45, residual support = 13.7:
T QG2 THR 10 - QE TYR 22 11.111% * 79.8554% (0.82 10.00 4.63 12.23) = 79.855% kept
QD1 LEU 7 - QE TYR 22 11.111% * 13.4052% (0.65 1.00 4.27 26.15) = 13.405% kept
QD1 LEU 50 - QE TYR 22 11.111% * 6.0778% (0.41 1.00 3.05 7.30) = 6.078% kept
QD2 LEU 37 - QE TYR 22 11.111% * 0.4181% (0.18 1.00 0.49 0.02) = 0.418%
QG1 VAL 114 - QE TYR 22 11.111% * 0.0962% (0.99 1.00 0.02 0.02) = 0.096%
QG2 VAL 38 - QE TYR 22 11.111% * 0.0896% (0.92 1.00 0.02 0.02) = 0.090%
QG1 VAL 97 - QE TYR 22 11.111% * 0.0192% (0.20 1.00 0.02 0.02) = 0.019%
QG1 VAL 39 - QE TYR 22 11.111% * 0.0192% (0.20 1.00 0.02 0.02) = 0.019%
QG1 VAL 73 - QE TYR 22 11.111% * 0.0192% (0.20 1.00 0.02 0.25) = 0.019%
Peak 145 (0.76, 6.50, 117.69 ppm):
4 chemical-shift based assignments, quality = 0.411, support = 3.97, residual support = 11.7:
T QG2 THR 10 - QE TYR 22 25.000% * 59.4865% (0.48 10.00 4.63 12.23) = 59.487% kept
T QD2 LEU 35 - QE TYR 22 25.000% * 38.2890% (0.31 10.00 3.12 11.07) = 38.289% kept
QG2 ILE 48 - QE TYR 22 25.000% * 2.1168% (0.38 1.00 0.91 7.91) = 2.117% kept
QD1 LEU 61 - QE TYR 22 25.000% * 0.1076% (0.87 1.00 0.02 0.02) = 0.108%
Peak 146 (0.36, 6.50, 117.69 ppm):
2 chemical-shift based assignments, quality = 0.372, support = 0.819, residual support = 2.53:
T QD2 LEU 31 - QE TYR 22 50.000% * 77.6960% (0.25 10.00 0.84 2.70) = 77.696% kept
HB3 ARG+ 74 - QE TYR 22 50.000% * 22.3040% (0.80 1.00 0.75 1.91) = 22.304% kept
Peak 147 (0.15, 7.00, 131.27 ppm):
1 chemical-shift based assignment, quality = 0.343, support = 7.42, residual support = 112.0:
T QD2 LEU 57 - QE PHE 51 100.000% *100.0000% (0.34 10.00 7.42 111.98) = 100.000% kept
Peak 148 (0.15, 6.72, 131.53 ppm):
1 chemical-shift based assignment, quality = 0.403, support = 8.32, residual support = 112.0:
QD2 LEU 57 - QD PHE 51 100.000% *100.0000% (0.40 8.32 111.98) = 100.000% kept
Peak 149 (5.16, 7.00, 131.27 ppm):
2 chemical-shift based assignments, quality = 0.434, support = 2.78, residual support = 71.1:
HA PHE 51 - QE PHE 51 50.000% * 56.6413% (0.23 4.10 122.48) = 56.641% kept
HA LEU 7 - QE PHE 51 50.000% * 43.3587% (0.70 1.04 4.06) = 43.359% kept
Peak 150 (5.17, 6.72, 131.53 ppm):
1 chemical-shift based assignment, quality = 0.555, support = 2.21, residual support = 4.06:
HA LEU 7 - QD PHE 51 100.000% *100.0000% (0.55 2.21 4.06) = 100.000% kept
Peak 151 (4.38, 6.72, 131.53 ppm):
9 chemical-shift based assignments, quality = 0.827, support = 2.27, residual support = 29.0:
HA LYS+ 58 - QD PHE 51 11.111% * 62.7609% (0.98 2.75 43.03) = 62.761% kept
HA VAL 4 - QD PHE 51 11.111% * 21.5011% (0.85 1.09 2.24) = 21.501% kept
HA GLN 56 - QD PHE 51 11.111% * 10.7658% (0.17 2.69 13.89) = 10.766% kept
HA1 GLY 59 - QD PHE 51 11.111% * 2.6603% (0.15 0.75 1.37) = 2.660% kept
HA ASP- 70 - QD PHE 51 11.111% * 1.2413% (0.63 0.08 0.67) = 1.241% kept
HA ARG+ 110 - QD PHE 51 11.111% * 0.4322% (0.93 0.02 0.02) = 0.432%
HA ASP- 30 - QD PHE 51 11.111% * 0.3318% (0.71 0.02 0.02) = 0.332%
HB2 SER 67 - QD PHE 51 11.111% * 0.2048% (0.44 0.02 0.11) = 0.205%
HA ALA 65 - QD PHE 51 11.111% * 0.1017% (0.22 0.02 0.02) = 0.102%
Peak 152 (3.32, 7.00, 131.27 ppm):
4 chemical-shift based assignments, quality = 0.489, support = 2.39, residual support = 12.4:
T HB2 HIS 80 - QE PHE 51 25.000% * 73.4376% (0.41 10.00 2.74 14.40) = 73.438% kept
HA ARG+ 74 - QE PHE 51 25.000% * 9.8684% (0.57 1.00 1.90 4.88) = 9.868% kept
HD2 ARG+ 74 - QE PHE 51 25.000% * 8.9375% (0.79 1.00 1.25 4.88) = 8.938% kept
QB TYR 77 - QE PHE 51 25.000% * 7.7565% (0.82 1.00 1.05 11.40) = 7.757% kept
Peak 153 (2.97, 7.00, 131.27 ppm):
10 chemical-shift based assignments, quality = 0.27, support = 3.2, residual support = 103.5:
T HB2 PHE 51 - QE PHE 51 10.000% * 81.3697% (0.26 10.00 3.67 122.48) = 81.370% kept
HB2 ASP- 52 - QE PHE 51 10.000% * 8.0441% (0.28 1.00 1.79 30.62) = 8.044% kept
HE3 LYS+ 58 - QE PHE 51 10.000% * 3.0822% (0.13 1.00 1.52 43.03) = 3.082% kept
HG2 MET 26 - QE PHE 51 10.000% * 2.4843% (0.44 1.00 0.36 0.02) = 2.484% kept
HB2 ASP- 55 - QE PHE 51 10.000% * 2.4354% (0.54 1.00 0.29 2.91) = 2.435% kept
HB3 PHE 91 - QE PHE 51 10.000% * 1.1280% (0.79 1.00 0.09 0.02) = 1.128% kept
HE2 LYS+ 32 - QE PHE 51 10.000% * 0.6945% (0.54 1.00 0.08 0.02) = 0.695%
HD3 ARG+ 47 - QE PHE 51 10.000% * 0.6311% (0.17 1.00 0.24 1.56) = 0.631%
HB3 TYR 107 - QE PHE 51 10.000% * 0.0899% (0.28 1.00 0.02 0.02) = 0.090%
HE2 LYS+ 33 - QE PHE 51 10.000% * 0.0407% (0.13 1.00 0.02 0.02) = 0.041%
Peak 154 (2.74, 7.00, 131.27 ppm):
3 chemical-shift based assignments, quality = 0.387, support = 2.92, residual support = 86.6:
HB3 PHE 51 - QE PHE 51 33.333% * 69.3935% (0.21 4.04 122.48) = 69.394% kept
HB2 TYR 5 - QE PHE 51 33.333% * 28.4253% (0.83 0.42 5.74) = 28.425% kept
HG2 GLU- 36 - QE PHE 51 33.333% * 2.1812% (0.34 0.08 0.02) = 2.181% kept
Peak 155 (2.60, 7.00, 131.27 ppm):
9 chemical-shift based assignments, quality = 0.751, support = 2.07, residual support = 12.8:
T HB3 HIS 80 - QE PHE 51 11.111% * 85.1446% (0.75 10.00 2.21 14.40) = 85.145% kept
HB3 ASP- 75 - QE PHE 51 11.111% * 7.1160% (0.83 1.00 1.51 4.41) = 7.116% kept
HB3 ASP- 6 - QE PHE 51 11.111% * 5.3466% (0.79 1.00 1.19 1.54) = 5.347% kept
HB3 TYR 5 - QE PHE 51 11.111% * 2.1024% (0.57 1.00 0.64 5.74) = 2.102% kept
QE LYS+ 99 - QE PHE 51 11.111% * 0.0876% (0.77 1.00 0.02 0.02) = 0.088%
QB ASN 29 - QE PHE 51 11.111% * 0.0851% (0.75 1.00 0.02 0.02) = 0.085%
HB3 ASP- 93 - QE PHE 51 11.111% * 0.0793% (0.70 1.00 0.02 0.02) = 0.079%
QG MET 18 - QE PHE 51 11.111% * 0.0237% (0.21 1.00 0.02 0.02) = 0.024%
HB3 ASP- 70 - QE PHE 51 11.111% * 0.0146% (0.13 1.00 0.02 0.67) = 0.015%
Peak 156 (2.28, 7.00, 131.27 ppm):
5 chemical-shift based assignments, quality = 0.264, support = 1.96, residual support = 4.31:
T HB2 GLN 49 - QE PHE 51 20.000% * 79.1244% (0.23 10.00 2.18 3.89) = 79.124% kept
HG2 GLN 56 - QE PHE 51 20.000% * 8.5800% (0.26 1.00 1.95 13.89) = 8.580% kept
HG2 GLU- 19 - QE PHE 51 20.000% * 5.1362% (0.64 1.00 0.47 0.02) = 5.136% kept
HB3 TYR 22 - QE PHE 51 20.000% * 5.0943% (0.37 1.00 0.80 0.75) = 5.094% kept
HB VAL 84 - QE PHE 51 20.000% * 2.0651% (0.31 1.00 0.39 0.02) = 2.065% kept
Peak 157 (1.60, 7.00, 131.27 ppm):
12 chemical-shift based assignments, quality = 0.522, support = 2.9, residual support = 42.1:
T HB3 GLN 49 - QE PHE 51 8.333% * 55.2230% (0.70 10.00 1.69 3.89) = 55.223% kept
T HB2 LEU 57 - QE PHE 51 8.333% * 32.1604% (0.34 10.00 4.79 111.98) = 32.160% kept
HB3 LYS+ 58 - QE PHE 51 8.333% * 6.2840% (0.27 1.00 5.02 43.03) = 6.284% kept
QD LYS+ 58 - QE PHE 51 8.333% * 2.8449% (0.21 1.00 2.92 43.03) = 2.845% kept
HG2 ARG+ 47 - QE PHE 51 8.333% * 1.7460% (0.23 1.00 1.61 1.56) = 1.746% kept
HB VAL 73 - QE PHE 51 8.333% * 0.9805% (0.37 1.00 0.56 2.41) = 0.980%
QB ARG+ 115 - QE PHE 51 8.333% * 0.5439% (0.28 1.00 0.41 0.02) = 0.544%
HB3 LEU 37 - QE PHE 51 8.333% * 0.0781% (0.83 1.00 0.02 0.02) = 0.078%
QD LYS+ 66 - QE PHE 51 8.333% * 0.0679% (0.72 1.00 0.02 3.67) = 0.068%
HD3 LYS+ 33 - QE PHE 51 8.333% * 0.0322% (0.34 1.00 0.02 0.02) = 0.032%
HD3 LYS+ 34 - QE PHE 51 8.333% * 0.0218% (0.23 1.00 0.02 0.02) = 0.022%
HG2 LYS+ 34 - QE PHE 51 8.333% * 0.0174% (0.19 1.00 0.02 0.02) = 0.017%
Peak 158 (1.19, 7.00, 131.27 ppm):
7 chemical-shift based assignments, quality = 0.404, support = 4.43, residual support = 80.5:
T HB3 LEU 57 - QE PHE 51 14.286% * 70.3459% (0.28 10.00 5.66 111.98) = 70.346% kept
HG13 ILE 48 - QE PHE 51 14.286% * 16.2961% (0.83 1.00 1.59 2.25) = 16.296% kept
QG2 THR 10 - QE PHE 51 14.286% * 11.0035% (0.59 1.00 1.50 11.15) = 11.004% kept
HG2 ARG+ 74 - QE PHE 51 14.286% * 1.9499% (0.15 1.00 1.08 4.88) = 1.950% kept
QG2 THR 42 - QE PHE 51 14.286% * 0.1850% (0.75 1.00 0.02 0.02) = 0.185%
QG LYS+ 118 - QE PHE 51 14.286% * 0.1789% (0.72 1.00 0.02 0.02) = 0.179%
QG2 THR 111 - QE PHE 51 14.286% * 0.0408% (0.17 1.00 0.02 0.02) = 0.041%
Peak 159 (0.73, 7.00, 131.27 ppm):
8 chemical-shift based assignments, quality = 0.387, support = 4.67, residual support = 76.5:
T QD1 LEU 57 - QE PHE 51 12.500% * 66.7741% (0.37 10.00 6.03 111.98) = 66.774% kept
QG2 ILE 48 - QE PHE 51 12.500% * 11.2094% (0.54 1.00 2.33 2.25) = 11.209% kept
QD1 ILE 79 - QE PHE 51 12.500% * 7.1746% (0.37 1.00 2.15 10.28) = 7.175% kept
QG2 VAL 73 - QE PHE 51 12.500% * 6.3622% (0.34 1.00 2.08 2.41) = 6.362% kept
QG2 THR 10 - QE PHE 51 12.500% * 4.3157% (0.32 1.00 1.50 11.15) = 4.316% kept
QG2 VAL 4 - QE PHE 51 12.500% * 3.6218% (0.37 1.00 1.08 2.24) = 3.622% kept
QD2 LEU 35 - QE PHE 51 12.500% * 0.5129% (0.61 1.00 0.09 0.02) = 0.513%
QD1 LEU 61 - QE PHE 51 12.500% * 0.0295% (0.17 1.00 0.02 0.10) = 0.029%
Peak 160 (3.42, 6.72, 131.53 ppm):
1 chemical-shift based assignment, quality = 0.819, support = 9.11, residual support = 112.0:
T HA LEU 57 - QD PHE 51 100.000% *100.0000% (0.82 10.00 9.11 111.98) = 100.000% kept
Peak 161 (3.32, 6.72, 131.53 ppm):
4 chemical-shift based assignments, quality = 0.684, support = 3.09, residual support = 10.5:
T HB2 HIS 80 - QD PHE 51 25.000% * 54.1439% (0.75 10.00 3.11 14.40) = 54.144% kept
T HA ARG+ 74 - QD PHE 51 25.000% * 29.1264% (0.40 10.00 3.41 4.88) = 29.126% kept
HD2 ARG+ 74 - QD PHE 51 25.000% * 9.6331% (0.97 1.00 2.74 4.88) = 9.633% kept
QB TYR 77 - QD PHE 51 25.000% * 7.0967% (0.95 1.00 2.08 11.40) = 7.097% kept
Peak 162 (3.43, 7.00, 131.27 ppm):
1 chemical-shift based assignment, quality = 0.828, support = 7.94, residual support = 112.0:
HA LEU 57 - QE PHE 51 100.000% *100.0000% (0.83 7.94 111.98) = 100.000% kept
Peak 163 (2.98, 6.72, 131.53 ppm):
9 chemical-shift based assignments, quality = 0.347, support = 3.46, residual support = 69.6:
O T HB2 PHE 51 - QD PHE 51 11.111% * 48.4341% (0.13 10.0 10.00 4.72 122.48) = 48.434% kept
HB2 ASP- 52 - QD PHE 51 11.111% * 32.4163% (0.59 1.0 1.00 2.99 30.62) = 32.416% kept
HB2 ASP- 55 - QD PHE 51 11.111% * 11.1829% (0.37 1.0 1.00 1.67 2.91) = 11.183% kept
HD3 ARG+ 47 - QD PHE 51 11.111% * 2.1471% (0.40 1.0 1.00 0.29 1.56) = 2.147% kept
HB3 PHE 91 - QD PHE 51 11.111% * 2.0381% (0.97 1.0 1.00 0.11 0.02) = 2.038% kept
HG2 MET 26 - QD PHE 51 11.111% * 2.0108% (0.27 1.0 1.00 0.40 0.02) = 2.011% kept
HE2 LYS+ 32 - QD PHE 51 11.111% * 1.6603% (0.88 1.0 1.00 0.10 0.02) = 1.660% kept
HB3 TYR 107 - QD PHE 51 11.111% * 0.0552% (0.15 1.0 1.00 0.02 0.02) = 0.055%
HB2 TYR 100 - QD PHE 51 11.111% * 0.0552% (0.15 1.0 1.00 0.02 0.02) = 0.055%
Peak 164 (2.74, 6.72, 131.53 ppm):
3 chemical-shift based assignments, quality = 0.85, support = 2.55, residual support = 25.0:
T HB2 TYR 5 - QD PHE 51 33.333% * 83.4456% (0.98 1.0 10.00 2.06 5.74) = 83.446% kept
O T HB3 PHE 51 - QD PHE 51 33.333% * 16.5138% (0.19 10.0 10.00 5.04 122.48) = 16.514% kept
HG2 GLU- 36 - QD PHE 51 33.333% * 0.0406% (0.48 1.0 1.00 0.02 0.02) = 0.041%
Peak 165 (2.61, 6.72, 131.53 ppm):
10 chemical-shift based assignments, quality = 0.81, support = 2.39, residual support = 3.72:
T HB3 ASP- 6 - QD PHE 51 10.000% * 43.4416% (0.97 10.00 1.98 1.54) = 43.442% kept
T HB3 ASP- 75 - QD PHE 51 10.000% * 36.9684% (0.82 10.00 3.18 4.41) = 36.968% kept
T HB3 TYR 5 - QD PHE 51 10.000% * 15.4185% (0.40 10.00 1.69 5.74) = 15.418% kept
HB3 HIS 80 - QD PHE 51 10.000% * 3.6928% (0.63 1.00 2.58 14.40) = 3.693% kept
QB ASN 29 - QD PHE 51 10.000% * 0.2076% (0.98 1.00 0.09 0.02) = 0.208%
HB3 ASP- 70 - QD PHE 51 10.000% * 0.1759% (0.33 1.00 0.23 0.67) = 0.176%
QE LYS+ 99 - QD PHE 51 10.000% * 0.0442% (0.98 1.00 0.02 0.02) = 0.044%
HB3 ASP- 93 - QD PHE 51 10.000% * 0.0251% (0.55 1.00 0.02 0.02) = 0.025%
QB MET 102 - QD PHE 51 10.000% * 0.0137% (0.30 1.00 0.02 0.02) = 0.014%
HE3 LYS+ 32 - QD PHE 51 10.000% * 0.0123% (0.27 1.00 0.02 0.02) = 0.012%
Peak 166 (2.27, 6.72, 131.53 ppm):
4 chemical-shift based assignments, quality = 0.871, support = 1.01, residual support = 2.26:
HB2 GLN 49 - QD PHE 51 25.000% * 52.7975% (0.82 1.43 3.89) = 52.797% kept
HB3 TYR 22 - QD PHE 51 25.000% * 26.9269% (0.95 0.63 0.75) = 26.927% kept
HG2 GLU- 19 - QD PHE 51 25.000% * 19.4590% (0.95 0.46 0.02) = 19.459% kept
HB VAL 84 - QD PHE 51 25.000% * 0.8166% (0.90 0.02 0.02) = 0.817%
Peak 167 (0.73, 6.72, 131.53 ppm):
8 chemical-shift based assignments, quality = 0.438, support = 3.59, residual support = 25.2:
T QG2 VAL 73 - QD PHE 51 12.500% * 50.1822% (0.40 10.00 2.86 2.41) = 50.182% kept
QD1 LEU 57 - QD PHE 51 12.500% * 19.7408% (0.44 1.00 7.21 111.98) = 19.741% kept
QD1 ILE 79 - QD PHE 51 12.500% * 9.7495% (0.44 1.00 3.56 10.28) = 9.749% kept
QG2 ILE 48 - QD PHE 51 12.500% * 7.8154% (0.63 1.00 1.98 2.25) = 7.815% kept
QG2 VAL 4 - QD PHE 51 12.500% * 5.7659% (0.44 1.00 2.11 2.24) = 5.766% kept
QG2 THR 10 - QD PHE 51 12.500% * 4.8239% (0.38 1.00 2.05 11.15) = 4.824% kept
QD2 LEU 35 - QD PHE 51 12.500% * 1.8983% (0.71 1.00 0.43 0.02) = 1.898% kept
QD1 LEU 61 - QD PHE 51 12.500% * 0.0242% (0.19 1.00 0.02 0.10) = 0.024%
Peak 168 (1.18, 6.72, 131.53 ppm):
7 chemical-shift based assignments, quality = 0.664, support = 3.92, residual support = 56.4:
HB3 LEU 57 - QD PHE 51 14.286% * 47.5913% (0.59 6.09 111.98) = 47.591% kept
HG13 ILE 48 - QD PHE 51 14.286% * 22.1557% (0.93 1.82 2.25) = 22.156% kept
QG2 THR 10 - QD PHE 51 14.286% * 19.2555% (0.72 2.05 11.15) = 19.256% kept
HG2 ARG+ 74 - QD PHE 51 14.286% * 10.3770% (0.37 2.15 4.88) = 10.377% kept
QG2 THR 42 - QD PHE 51 14.286% * 0.2575% (0.98 0.02 0.02) = 0.258%
QG LYS+ 118 - QD PHE 51 14.286% * 0.2570% (0.98 0.02 0.02) = 0.257%
QG2 THR 111 - QD PHE 51 14.286% * 0.1059% (0.40 0.02 0.02) = 0.106%
Peak 169 (1.29, 6.72, 131.53 ppm):
11 chemical-shift based assignments, quality = 0.428, support = 4.36, residual support = 31.1:
HB3 LYS+ 58 - QD PHE 51 9.091% * 40.7818% (0.32 7.35 43.03) = 40.782% kept
HG LEU 50 - QD PHE 51 9.091% * 15.7398% (0.17 5.26 66.45) = 15.740% kept
QG2 THR 10 - QD PHE 51 9.091% * 14.7790% (0.41 2.05 11.15) = 14.779% kept
HG12 ILE 48 - QD PHE 51 9.091% * 13.0674% (0.85 0.88 2.25) = 13.067% kept
HG13 ILE 79 - QD PHE 51 9.091% * 11.2416% (0.63 1.02 10.28) = 11.242% kept
QG LYS+ 21 - QD PHE 51 9.091% * 2.2489% (0.98 0.13 0.02) = 2.249% kept
HB3 LYS+ 21 - QD PHE 51 9.091% * 1.0971% (0.48 0.13 0.02) = 1.097% kept
HB3 LEU 31 - QD PHE 51 9.091% * 0.3233% (0.93 0.02 0.02) = 0.323%
QG LYS+ 92 - QD PHE 51 9.091% * 0.3065% (0.88 0.02 0.02) = 0.307%
QG LYS+ 99 - QD PHE 51 9.091% * 0.2211% (0.63 0.02 0.02) = 0.221%
QB ALA 116 - QD PHE 51 9.091% * 0.1935% (0.55 0.02 0.02) = 0.194%
Peak 170 (4.92, 6.94, 131.08 ppm):
2 chemical-shift based assignments, quality = 0.257, support = 3.03, residual support = 8.84:
HA GLU- 60 - QD TYR 77 50.000% * 79.7721% (0.28 3.45 10.81) = 79.772% kept
HA GLU- 19 - QD TYR 77 50.000% * 20.2279% (0.18 1.39 1.06) = 20.228% kept
Peak 171 (4.47, 6.94, 131.08 ppm):
7 chemical-shift based assignments, quality = 0.44, support = 2.8, residual support = 26.9:
T HA TYR 77 - QD TYR 77 14.286% * 55.2069% (0.15 10.00 4.18 48.14) = 55.207% kept
HA ASP- 44 - QD TYR 77 14.286% * 24.7828% (0.98 1.00 1.41 1.32) = 24.783% kept
HA MET 102 - QD TYR 77 14.286% * 7.3837% (0.61 1.00 0.68 0.02) = 7.384% kept
HA ALA 13 - QD TYR 77 14.286% * 6.3670% (0.69 1.00 0.52 0.02) = 6.367% kept
HA THR 62 - QD TYR 77 14.286% * 6.1220% (0.38 1.00 0.91 0.13) = 6.122% kept
HA ASP- 90 - QD TYR 77 14.286% * 0.0892% (0.25 1.00 0.02 0.02) = 0.089%
HA THR 14 - QD TYR 77 14.286% * 0.0484% (0.14 1.00 0.02 0.02) = 0.048%
Peak 172 (4.92, 6.84, 118.79 ppm):
2 chemical-shift based assignments, quality = 0.251, support = 1.83, residual support = 8.29:
HA GLU- 60 - QE TYR 77 50.000% * 74.1248% (0.28 2.07 10.81) = 74.125% kept
HA GLU- 19 - QE TYR 77 50.000% * 25.8752% (0.17 1.15 1.06) = 25.875% kept
Peak 173 (4.46, 6.84, 118.79 ppm):
4 chemical-shift based assignments, quality = 0.624, support = 1.94, residual support = 25.8:
HA TYR 77 - QE TYR 77 25.000% * 52.7341% (0.56 2.76 48.14) = 52.734% kept
HA ASP- 44 - QE TYR 77 25.000% * 27.2691% (0.56 1.43 1.32) = 27.269% kept
HA MET 102 - QE TYR 77 25.000% * 16.5971% (0.99 0.50 0.02) = 16.597% kept
HA ALA 13 - QE TYR 77 25.000% * 3.3997% (0.22 0.45 0.02) = 3.400% kept
Peak 174 (3.34, 6.94, 131.08 ppm):
3 chemical-shift based assignments, quality = 0.483, support = 4.02, residual support = 48.3:
O T QB TYR 77 - QD TYR 77 33.333% * 55.7292% (0.28 10.0 10.00 3.99 48.14) = 55.729% kept
HA ARG+ 74 - QD TYR 77 33.333% * 35.5562% (0.87 1.0 1.00 4.09 48.60) = 35.556% kept
HD2 ARG+ 74 - QD TYR 77 33.333% * 8.7146% (0.22 1.0 1.00 3.91 48.60) = 8.715% kept
Peak 175 (3.15, 6.94, 131.08 ppm):
2 chemical-shift based assignments, quality = 0.385, support = 2.78, residual support = 5.69:
T HA VAL 73 - QD TYR 77 50.000% * 70.8143% (0.15 10.00 3.37 7.06) = 70.814% kept
HB2 PHE 16 - QD TYR 77 50.000% * 29.1857% (0.95 1.00 1.34 2.39) = 29.186% kept
Peak 176 (3.01, 6.94, 131.08 ppm):
5 chemical-shift based assignments, quality = 0.514, support = 2.12, residual support = 6.09:
HB2 ASP- 52 - QD TYR 77 20.000% * 47.4199% (0.38 3.43 2.93) = 47.420% kept
HD3 ARG+ 47 - QD TYR 77 20.000% * 24.0623% (0.57 1.15 1.15) = 24.062% kept
HE2 LYS+ 58 - QD TYR 77 20.000% * 23.0582% (0.84 0.75 19.11) = 23.058% kept
HE2 LYS+ 32 - QD TYR 77 20.000% * 4.7994% (0.15 0.85 0.26) = 4.799% kept
HB2 TYR 100 - QD TYR 77 20.000% * 0.6602% (0.90 0.02 0.02) = 0.660%
Peak 177 (1.93, 6.94, 131.08 ppm):
6 chemical-shift based assignments, quality = 0.842, support = 0.829, residual support = 0.615:
HB3 GLU- 19 - QD TYR 77 16.667% * 46.2770% (0.95 1.14 1.06) = 46.277% kept
QB GLU- 94 - QD TYR 77 16.667% * 20.5525% (0.69 0.70 0.32) = 20.553% kept
HB3 GLN 56 - QD TYR 77 16.667% * 19.3317% (0.90 0.50 0.29) = 19.332% kept
HB2 LEU 71 - QD TYR 77 16.667% * 13.0628% (0.69 0.44 0.02) = 13.063% kept
HB2 LYS+ 66 - QD TYR 77 16.667% * 0.4842% (0.57 0.02 0.02) = 0.484%
HB3 LYS+ 33 - QD TYR 77 16.667% * 0.2917% (0.34 0.02 0.02) = 0.292%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 178 (1.29, 6.94, 131.08 ppm):
11 chemical-shift based assignments, quality = 0.481, support = 2.6, residual support = 7.62:
T HG LEU 50 - QD TYR 77 9.091% * 39.7776% (0.20 10.00 4.26 13.38) = 39.778% kept
QG2 THR 10 - QD TYR 77 9.091% * 13.2471% (0.43 1.00 3.10 6.32) = 13.247% kept
HB3 LEU 31 - QD TYR 77 9.091% * 9.9518% (0.97 1.00 1.03 0.14) = 9.952% kept
HG13 ILE 79 - QD TYR 77 9.091% * 8.3421% (0.69 1.00 1.21 0.85) = 8.342% kept
QG LYS+ 21 - QD TYR 77 9.091% * 7.5028% (1.00 1.00 0.75 0.23) = 7.503% kept
HB3 LYS+ 58 - QD TYR 77 9.091% * 6.4901% (0.32 1.00 2.02 19.11) = 6.490% kept
HB3 LYS+ 21 - QD TYR 77 9.091% * 5.0207% (0.45 1.00 1.11 0.23) = 5.021% kept
HG12 ILE 48 - QD TYR 77 9.091% * 4.8249% (0.84 1.00 0.57 2.12) = 4.825% kept
QG LYS+ 99 - QD TYR 77 9.091% * 3.5971% (0.69 1.00 0.52 0.02) = 3.597% kept
QG LYS+ 92 - QD TYR 77 9.091% * 1.1240% (0.87 1.00 0.13 0.02) = 1.124% kept
QB ALA 116 - QD TYR 77 9.091% * 0.1219% (0.61 1.00 0.02 0.02) = 0.122%
Peak 179 (0.38, 6.94, 131.08 ppm):
1 chemical-shift based assignment, quality = 0.687, support = 2.82, residual support = 48.6:
T HB3 ARG+ 74 - QD TYR 77 100.000% *100.0000% (0.69 10.00 2.82 48.60) = 100.000% kept
Peak 180 (0.75, 6.94, 131.08 ppm):
4 chemical-shift based assignments, quality = 0.785, support = 1.97, residual support = 2.92:
QG2 ILE 48 - QD TYR 77 25.000% * 35.1494% (0.95 1.91 2.12) = 35.149% kept
QG2 THR 10 - QD TYR 77 25.000% * 26.3464% (0.44 3.10 6.32) = 26.346% kept
QD1 LEU 61 - QD TYR 77 25.000% * 25.6155% (0.87 1.51 1.94) = 25.616% kept
QD2 LEU 35 - QD TYR 77 25.000% * 12.8886% (0.90 0.74 0.13) = 12.889% kept
Peak 181 (0.88, 6.94, 131.08 ppm):
7 chemical-shift based assignments, quality = 0.848, support = 1.46, residual support = 17.4:
T QD1 LEU 7 - QD TYR 77 14.286% * 73.4235% (0.87 10.00 1.14 21.45) = 73.423% kept
QG2 THR 10 - QD TYR 77 14.286% * 18.5754% (0.81 1.00 3.10 6.32) = 18.575% kept
QG1 VAL 114 - QD TYR 77 14.286% * 4.0402% (0.97 1.00 0.56 0.02) = 4.040% kept
QD1 LEU 50 - QD TYR 77 14.286% * 3.3900% (0.65 1.00 0.71 13.38) = 3.390% kept
T QD1 LEU 68 - QD TYR 77 14.286% * 0.4126% (0.28 10.00 0.02 0.02) = 0.413%
QG2 VAL 38 - QD TYR 77 14.286% * 0.1078% (0.73 1.00 0.02 0.02) = 0.108%
QD2 LEU 37 - QD TYR 77 14.286% * 0.0506% (0.34 1.00 0.02 0.02) = 0.051%
Peak 182 (4.01, 6.84, 118.79 ppm):
3 chemical-shift based assignments, quality = 0.936, support = 1.24, residual support = 11.5:
HA1 GLY 53 - QE TYR 77 33.333% * 67.8409% (0.98 1.61 16.73) = 67.841% kept
HA VAL 97 - QE TYR 77 33.333% * 20.1275% (0.94 0.49 0.62) = 20.127% kept
HA VAL 114 - QE TYR 77 33.333% * 12.0317% (0.69 0.41 0.02) = 12.032% kept
Peak 183 (3.79, 6.84, 118.79 ppm):
2 chemical-shift based assignments, quality = 0.27, support = 1.55, residual support = 16.1:
HA2 GLY 53 - QE TYR 77 50.000% * 96.1591% (0.25 1.61 16.73) = 96.159% kept
HA2 GLY 108 - QE TYR 77 50.000% * 3.8409% (0.80 0.02 0.02) = 3.841% kept
Peak 184 (3.34, 6.84, 118.79 ppm):
3 chemical-shift based assignments, quality = 0.638, support = 3.65, residual support = 48.5:
HA ARG+ 74 - QE TYR 77 33.333% * 62.9934% (0.87 3.61 48.60) = 62.993% kept
HD2 ARG+ 74 - QE TYR 77 33.333% * 18.6788% (0.22 4.17 48.60) = 18.679% kept
QB TYR 77 - QE TYR 77 33.333% * 18.3278% (0.28 3.28 48.14) = 18.328% kept
Peak 185 (3.12, 6.84, 118.79 ppm):
2 chemical-shift based assignments, quality = 0.9, support = 3.43, residual support = 6.41:
HA VAL 73 - QE TYR 77 50.000% * 86.2122% (0.99 3.70 7.06) = 86.212% kept
HB2 PHE 16 - QE TYR 77 50.000% * 13.7878% (0.34 1.72 2.39) = 13.788% kept
Peak 186 (3.01, 6.84, 118.79 ppm):
5 chemical-shift based assignments, quality = 0.689, support = 3.67, residual support = 13.3:
T HE2 LYS+ 58 - QE TYR 77 20.000% * 64.8755% (0.83 10.00 4.20 19.11) = 64.875% kept
T HB2 ASP- 52 - QE TYR 77 20.000% * 29.1504% (0.37 10.00 2.92 2.93) = 29.150% kept
HD3 ARG+ 47 - QE TYR 77 20.000% * 4.3911% (0.56 1.00 2.00 1.15) = 4.391% kept
HB2 TYR 100 - QE TYR 77 20.000% * 1.5710% (0.89 1.00 0.45 0.02) = 1.571% kept
HE2 LYS+ 32 - QE TYR 77 20.000% * 0.0120% (0.15 1.00 0.02 0.26) = 0.012%
Peak 187 (2.71, 6.84, 118.79 ppm):
3 chemical-shift based assignments, quality = 0.888, support = 1.95, residual support = 7.76:
HB3 PHE 51 - QE TYR 77 33.333% * 65.6389% (0.96 2.50 11.40) = 65.639% kept
HB2 ASP- 93 - QE TYR 77 33.333% * 20.4796% (0.92 0.81 0.46) = 20.480% kept
HB2 ASP- 44 - QE TYR 77 33.333% * 13.8815% (0.49 1.05 1.32) = 13.881% kept
Peak 188 (1.93, 6.84, 118.79 ppm):
7 chemical-shift based assignments, quality = 0.823, support = 1.02, residual support = 0.626:
HB3 GLU- 19 - QE TYR 77 14.286% * 49.6390% (1.00 1.39 1.06) = 49.639% kept
HB3 GLN 56 - QE TYR 77 14.286% * 18.5689% (0.69 0.75 0.29) = 18.569% kept
HB2 LEU 71 - QE TYR 77 14.286% * 15.0177% (0.89 0.47 0.02) = 15.018% kept
QB GLU- 94 - QE TYR 77 14.286% * 13.3164% (0.45 0.83 0.32) = 13.316% kept
HB2 MET 46 - QE TYR 77 14.286% * 3.0876% (0.25 0.35 0.02) = 3.088% kept
HB2 LYS+ 66 - QE TYR 77 14.286% * 0.2447% (0.34 0.02 0.02) = 0.245%
HB3 LYS+ 33 - QE TYR 77 14.286% * 0.1256% (0.17 0.02 0.02) = 0.126%
Peak 189 (1.59, 6.84, 118.79 ppm):
10 chemical-shift based assignments, quality = 0.808, support = 2.62, residual support = 14.2:
T QD LYS+ 58 - QE TYR 77 10.000% * 67.2075% (0.83 10.00 3.32 19.11) = 67.207% kept
T HG2 ARG+ 47 - QE TYR 77 10.000% * 19.8997% (0.87 10.00 0.57 1.15) = 19.900% kept
HB3 LYS+ 58 - QE TYR 77 10.000% * 5.6193% (0.40 1.00 3.50 19.11) = 5.619% kept
HB2 LEU 57 - QE TYR 77 10.000% * 5.5216% (0.96 1.00 1.42 0.27) = 5.522% kept
QB ARG+ 115 - QE TYR 77 10.000% * 0.7948% (0.92 1.00 0.21 0.02) = 0.795%
HB3 GLN 49 - QE TYR 77 10.000% * 0.5888% (0.89 1.00 0.16 0.25) = 0.589%
HG3 LYS+ 34 - QE TYR 77 10.000% * 0.2356% (0.65 1.00 0.09 0.02) = 0.236%
QD LYS+ 66 - QE TYR 77 10.000% * 0.0698% (0.87 1.00 0.02 0.02) = 0.070%
HB3 LEU 37 - QE TYR 77 10.000% * 0.0488% (0.61 1.00 0.02 0.02) = 0.049%
QD LYS+ 69 - QE TYR 77 10.000% * 0.0141% (0.17 1.00 0.02 0.02) = 0.014%
Peak 190 (1.38, 6.84, 118.79 ppm):
9 chemical-shift based assignments, quality = 0.662, support = 4.22, residual support = 41.0:
T HB2 ARG+ 74 - QE TYR 77 11.111% * 77.2179% (0.65 10.00 4.60 48.60) = 77.218% kept
HB3 LYS+ 58 - QE TYR 77 11.111% * 17.1904% (0.82 1.00 3.50 19.11) = 17.190% kept
QG2 THR 10 - QE TYR 77 11.111% * 2.3628% (0.22 1.00 1.82 6.32) = 2.363% kept
QG LYS+ 119 - QE TYR 77 11.111% * 1.5766% (0.98 1.00 0.27 0.20) = 1.577% kept
HG3 ARG+ 47 - QE TYR 77 11.111% * 1.3897% (0.17 1.00 1.33 1.15) = 1.390% kept
QB ALA 65 - QE TYR 77 11.111% * 0.1055% (0.20 1.00 0.09 0.02) = 0.105%
HG LEU 28 - QE TYR 77 11.111% * 0.0956% (0.80 1.00 0.02 0.13) = 0.096%
HB3 LEU 7 - QE TYR 77 11.111% * 0.0407% (0.34 1.00 0.02 21.45) = 0.041%
QG LYS+ 109 - QE TYR 77 11.111% * 0.0209% (0.17 1.00 0.02 0.02) = 0.021%
Peak 191 (0.89, 6.84, 118.79 ppm):
9 chemical-shift based assignments, quality = 0.642, support = 1.38, residual support = 8.42:
QG2 THR 10 - QE TYR 77 11.111% * 47.8727% (0.82 1.82 6.32) = 47.873% kept
QD1 LEU 7 - QE TYR 77 11.111% * 14.1203% (0.61 0.73 21.45) = 14.120% kept
QG1 VAL 73 - QE TYR 77 11.111% * 13.4185% (0.22 1.89 7.06) = 13.418% kept
QD1 LEU 50 - QE TYR 77 11.111% * 10.4097% (0.37 0.87 13.38) = 10.410% kept
QG1 VAL 114 - QE TYR 77 11.111% * 8.4295% (0.98 0.27 0.02) = 8.429% kept
QG1 VAL 97 - QE TYR 77 11.111% * 4.9061% (0.22 0.69 0.62) = 4.906% kept
QG2 VAL 38 - QE TYR 77 11.111% * 0.6029% (0.94 0.02 0.02) = 0.603%
QG1 VAL 39 - QE TYR 77 11.111% * 0.1419% (0.22 0.02 0.02) = 0.142%
QD2 LEU 37 - QE TYR 77 11.111% * 0.0983% (0.15 0.02 0.02) = 0.098%
Peak 192 (0.75, 6.84, 118.79 ppm):
4 chemical-shift based assignments, quality = 0.731, support = 1.4, residual support = 2.88:
QG2 ILE 48 - QE TYR 77 25.000% * 35.6004% (0.72 1.67 2.12) = 35.600% kept
QD1 LEU 61 - QE TYR 77 25.000% * 29.7748% (1.00 1.02 1.94) = 29.775% kept
QG2 THR 10 - QE TYR 77 25.000% * 24.2650% (0.45 1.82 6.32) = 24.265% kept
QD2 LEU 35 - QE TYR 77 25.000% * 10.3597% (0.65 0.55 0.13) = 10.360% kept
Peak 193 (0.38, 6.84, 118.79 ppm):
1 chemical-shift based assignment, quality = 0.685, support = 5.77, residual support = 48.6:
T HB3 ARG+ 74 - QE TYR 77 100.000% *100.0000% (0.69 10.00 5.77 48.60) = 100.000% kept
Peak 195 (2.71, 6.94, 131.08 ppm):
3 chemical-shift based assignments, quality = 0.892, support = 2.94, residual support = 8.37:
HB3 PHE 51 - QD TYR 77 33.333% * 71.3129% (0.95 3.72 11.40) = 71.313% kept
HB2 ASP- 93 - QD TYR 77 33.333% * 15.9155% (0.95 0.83 0.46) = 15.916% kept
HB2 ASP- 44 - QD TYR 77 33.333% * 12.7715% (0.53 1.20 1.32) = 12.772% kept
Peak 196 (3.33, 6.99, 117.72 ppm):
4 chemical-shift based assignments, quality = 0.374, support = 4.25, residual support = 77.7:
O T HB2 HIS 80 - HD2 HIS 80 25.000% * 84.1190% (0.29 10.0 10.00 4.92 92.39) = 84.119% kept
HA ARG+ 74 - HD2 HIS 80 25.000% * 11.2551% (0.82 1.0 1.00 0.95 0.13) = 11.255% kept
HD2 ARG+ 74 - HD2 HIS 80 25.000% * 2.7205% (0.76 1.0 1.00 0.25 0.13) = 2.720% kept
QB TYR 77 - HD2 HIS 80 25.000% * 1.9054% (0.82 1.0 1.00 0.16 0.02) = 1.905% kept
Peak 197 (2.84, 7.29, 137.88 ppm):
1 chemical-shift based assignment, quality = 0.337, support = 3.01, residual support = 8.99:
HB3 ASN 12 - HE1 HIS 80 100.000% *100.0000% (0.34 3.01 8.99) = 100.000% kept
Peak 198 (2.62, 6.99, 117.72 ppm):
10 chemical-shift based assignments, quality = 0.396, support = 4.18, residual support = 85.5:
O T HB3 HIS 80 - HD2 HIS 80 10.000% * 92.5550% (0.39 10.0 10.00 4.48 92.39) = 92.555% kept
HB3 ASP- 75 - HD2 HIS 80 10.000% * 4.0087% (0.57 1.0 1.00 0.59 0.11) = 4.009% kept
HB3 ASP- 70 - HD2 HIS 80 10.000% * 2.4764% (0.54 1.0 1.00 0.39 0.02) = 2.476% kept
QB ASN 29 - HD2 HIS 80 10.000% * 0.2078% (0.87 1.0 1.00 0.02 0.02) = 0.208%
QE LYS+ 99 - HD2 HIS 80 10.000% * 0.2019% (0.85 1.0 1.00 0.02 0.02) = 0.202%
HB3 ASP- 6 - HD2 HIS 80 10.000% * 0.1953% (0.82 1.0 1.00 0.02 0.02) = 0.195%
QB MET 102 - HD2 HIS 80 10.000% * 0.1184% (0.50 1.0 1.00 0.02 0.02) = 0.118%
HE3 LYS+ 32 - HD2 HIS 80 10.000% * 0.1096% (0.46 1.0 1.00 0.02 0.02) = 0.110%
HB3 ASP- 93 - HD2 HIS 80 10.000% * 0.0768% (0.32 1.0 1.00 0.02 0.02) = 0.077%
HB3 TYR 5 - HD2 HIS 80 10.000% * 0.0501% (0.21 1.0 1.00 0.02 0.02) = 0.050%
Peak 199 (2.27, 6.99, 117.72 ppm):
4 chemical-shift based assignments, quality = 0.858, support = 3.84, residual support = 56.7:
T HB2 GLN 49 - HD2 HIS 80 25.000% * 86.0134% (0.85 10.00 4.23 65.68) = 86.013% kept
HB VAL 84 - HD2 HIS 80 25.000% * 7.1772% (0.91 1.00 1.55 1.36) = 7.177% kept
HB3 TYR 22 - HD2 HIS 80 25.000% * 6.7208% (0.94 1.00 1.41 1.56) = 6.721% kept
HG2 GLU- 19 - HD2 HIS 80 25.000% * 0.0885% (0.87 1.00 0.02 0.02) = 0.089%
Peak 200 (1.63, 6.99, 117.72 ppm):
13 chemical-shift based assignments, quality = 0.616, support = 0.815, residual support = 0.644:
HB3 LYS+ 58 - HD2 HIS 80 7.692% * 28.9814% (0.20 2.03 0.90) = 28.981% kept
HG2 LYS+ 34 - HD2 HIS 80 7.692% * 22.0827% (0.94 0.34 0.02) = 22.083% kept
HB VAL 73 - HD2 HIS 80 7.692% * 21.8646% (0.87 0.36 1.71) = 21.865% kept
HB3 LEU 37 - HD2 HIS 80 7.692% * 9.4646% (0.21 0.64 0.02) = 9.465% kept
HD3 LYS+ 33 - HD2 HIS 80 7.692% * 6.6205% (0.89 0.11 0.02) = 6.620% kept
HB2 ARG+ 47 - HD2 HIS 80 7.692% * 5.7308% (0.87 0.09 0.02) = 5.731% kept
HD3 LYS+ 34 - HD2 HIS 80 7.692% * 1.3166% (0.94 0.02 0.02) = 1.317% kept
QD LYS+ 92 - HD2 HIS 80 7.692% * 1.0566% (0.76 0.02 0.02) = 1.057% kept
QD LYS+ 120 - HD2 HIS 80 7.692% * 1.0084% (0.72 0.02 0.02) = 1.008% kept
QD LYS+ 119 - HD2 HIS 80 7.692% * 0.8536% (0.61 0.02 0.02) = 0.854%
HB2 LEU 7 - HD2 HIS 80 7.692% * 0.4952% (0.36 0.02 0.84) = 0.495%
HG LEU 7 - HD2 HIS 80 7.692% * 0.2938% (0.21 0.02 0.84) = 0.294%
QB LYS+ 118 - HD2 HIS 80 7.692% * 0.2311% (0.17 0.02 0.02) = 0.231%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 201 (0.70, 6.99, 117.72 ppm):
6 chemical-shift based assignments, quality = 0.864, support = 2.75, residual support = 8.44:
T QD1 LEU 57 - HD2 HIS 80 16.667% * 51.6684% (0.89 10.00 3.11 5.58) = 51.668% kept
T QG1 VAL 82 - HD2 HIS 80 16.667% * 26.0421% (0.85 10.00 1.06 1.50) = 26.042% kept
QD1 ILE 79 - HD2 HIS 80 16.667% * 12.9074% (0.89 1.00 5.00 35.35) = 12.907% kept
QG2 VAL 73 - HD2 HIS 80 16.667% * 4.5154% (0.91 1.00 1.71 1.71) = 4.515% kept
QG2 THR 10 - HD2 HIS 80 16.667% * 3.3969% (0.31 1.00 3.80 15.58) = 3.397% kept
QG2 VAL 4 - HD2 HIS 80 16.667% * 1.4697% (0.89 1.00 0.57 0.02) = 1.470% kept
Peak 202 (4.82, 6.99, 117.72 ppm):
4 chemical-shift based assignments, quality = 0.493, support = 2.7, residual support = 27.5:
HA ASN 12 - HD2 HIS 80 25.000% * 37.5523% (0.82 1.51 8.99) = 37.552% kept
HA ILE 79 - HD2 HIS 80 25.000% * 26.6765% (0.15 6.04 35.35) = 26.677% kept
HA GLN 49 - HD2 HIS 80 25.000% * 18.2141% (0.42 1.42 65.68) = 18.214% kept
HA THR 10 - HD2 HIS 80 25.000% * 17.5570% (0.39 1.49 15.58) = 17.557% kept
Peak 203 (5.64, 6.99, 117.72 ppm):
1 chemical-shift based assignment, quality = 0.927, support = 5.34, residual support = 92.4:
HA HIS 80 - HD2 HIS 80 100.000% *100.0000% (0.93 5.34 92.39) = 100.000% kept
Peak 204 (3.10, 7.29, 137.88 ppm):
2 chemical-shift based assignments, quality = 0.485, support = 2.03, residual support = 4.27:
HA VAL 73 - HE1 HIS 80 50.000% * 64.8163% (0.65 1.51 1.71) = 64.816% kept
HB2 ASN 12 - HE1 HIS 80 50.000% * 35.1837% (0.18 3.00 8.99) = 35.184% kept
Peak 205 (0.70, 7.29, 137.88 ppm):
6 chemical-shift based assignments, quality = 0.77, support = 2.64, residual support = 15.7:
QD1 ILE 79 - HE1 HIS 80 16.667% * 35.2489% (0.85 3.57 35.35) = 35.249% kept
QG2 VAL 73 - HE1 HIS 80 16.667% * 21.9606% (0.87 2.18 1.71) = 21.961% kept
QG1 VAL 82 - HE1 HIS 80 16.667% * 15.7116% (0.80 1.68 1.50) = 15.712% kept
QG2 THR 10 - HE1 HIS 80 16.667% * 13.6283% (0.29 3.98 15.58) = 13.628% kept
QD1 LEU 57 - HE1 HIS 80 16.667% * 8.2773% (0.85 0.84 5.58) = 8.277% kept
QG2 VAL 4 - HE1 HIS 80 16.667% * 5.1734% (0.85 0.52 0.02) = 5.173% kept
Peak 206 (1.07, 7.29, 137.88 ppm):
4 chemical-shift based assignments, quality = 0.846, support = 3.04, residual support = 24.0:
QG2 THR 10 - HE1 HIS 80 25.000% * 53.5039% (0.87 1.00 3.98 15.58) = 53.504% kept
QB ALA 81 - HE1 HIS 80 25.000% * 31.8681% (0.85 1.00 2.44 46.68) = 31.868% kept
HB3 LEU 50 - HE1 HIS 80 25.000% * 12.3197% (0.75 1.00 1.07 6.22) = 12.320% kept
T QD2 LEU 71 - HE1 HIS 80 25.000% * 2.3083% (0.75 10.00 0.02 0.02) = 2.308% kept
Peak 207 (4.58, 7.29, 137.88 ppm):
3 chemical-shift based assignments, quality = 0.228, support = 1.75, residual support = 14.3:
HB THR 10 - HE1 HIS 80 33.333% * 91.6007% (0.18 1.91 15.58) = 91.601% kept
HA ASP- 112 - HE1 HIS 80 33.333% * 4.1997% (0.78 0.02 0.02) = 4.200% kept
HA ASP- 105 - HE1 HIS 80 33.333% * 4.1997% (0.78 0.02 0.02) = 4.200% kept
Peak 208 (4.83, 7.29, 137.88 ppm):
5 chemical-shift based assignments, quality = 0.7, support = 4.4, residual support = 17.4:
HA ASN 12 - HE1 HIS 80 20.000% * 54.9317% (0.89 5.12 8.99) = 54.932% kept
HA THR 10 - HE1 HIS 80 20.000% * 24.5268% (0.62 3.32 15.58) = 24.527% kept
HA ILE 79 - HE1 HIS 80 20.000% * 15.8562% (0.31 4.32 35.35) = 15.856% kept
HA GLN 49 - HE1 HIS 80 20.000% * 4.6427% (0.20 1.94 65.68) = 4.643% kept
HA ASP- 54 - HE1 HIS 80 20.000% * 0.0426% (0.18 0.02 0.02) = 0.043%
Peak 209 (5.13, 7.29, 137.88 ppm):
4 chemical-shift based assignments, quality = 0.629, support = 3.33, residual support = 14.4:
HA THR 11 - HE1 HIS 80 25.000% * 77.0373% (0.58 4.11 14.72) = 77.037% kept
HA PHE 51 - HE1 HIS 80 25.000% * 21.0400% (0.85 0.77 14.40) = 21.040% kept
HA LEU 7 - HE1 HIS 80 25.000% * 1.0996% (0.37 0.09 0.84) = 1.100% kept
HA MET 46 - HE1 HIS 80 25.000% * 0.8231% (0.31 0.08 0.10) = 0.823%
Peak 210 (5.65, 7.29, 137.88 ppm):
1 chemical-shift based assignment, quality = 0.685, support = 3.79, residual support = 92.4:
HA HIS 80 - HE1 HIS 80 100.000% *100.0000% (0.69 3.79 92.39) = 100.000% kept
Peak 211 (7.00, 7.29, 137.88 ppm):
2 chemical-shift based assignments, quality = 0.789, support = 3.44, residual support = 88.7:
O T HD2 HIS 80 - HE1 HIS 80 50.000% * 95.2681% (0.80 10.0 10.00 3.53 92.39) = 95.268% kept
QE PHE 51 - HE1 HIS 80 50.000% * 4.7319% (0.47 1.0 1.00 1.69 14.40) = 4.732% kept
Peak 212 (7.45, 7.29, 137.88 ppm):
2 chemical-shift based assignments, quality = 0.366, support = 0.588, residual support = 64.1:
HE21 GLN 49 - HE1 HIS 80 50.000% * 97.5675% (0.37 0.60 65.68) = 97.567% kept
HZ2 TRP 117 - HE1 HIS 80 50.000% * 2.4325% (0.28 0.02 0.02) = 2.433% kept
Peak 213 (8.07, 7.18, 131.93 ppm):
7 chemical-shift based assignments, quality = 0.54, support = 3.62, residual support = 55.5:
HN PHE 91 - QD PHE 91 14.286% * 87.8458% (0.57 4.07 63.21) = 87.846% kept
HN LEU 71 - QD PHE 91 14.286% * 7.5394% (0.45 0.44 0.02) = 7.539% kept
HN VAL 114 - QD PHE 91 14.286% * 2.5986% (0.34 0.20 0.02) = 2.599% kept
HN ASP- 30 - QD PHE 91 14.286% * 0.7351% (0.97 0.02 0.02) = 0.735%
HN ASP- 54 - QD PHE 91 14.286% * 0.7205% (0.95 0.02 0.02) = 0.720%
HN LEU 35 - QD PHE 91 14.286% * 0.3707% (0.49 0.02 0.02) = 0.371%
HN THR 106 - QD PHE 91 14.286% * 0.1899% (0.25 0.02 0.02) = 0.190%
Peak 214 (4.54, 7.28, 131.79 ppm):
8 chemical-shift based assignments, quality = 0.904, support = 1.52, residual support = 20.9:
T HA TYR 100 - QE PHE 91 12.500% * 49.2703% (0.92 10.00 0.55 0.23) = 49.270% kept
HA PHE 91 - QE PHE 91 12.500% * 32.7543% (0.95 1.00 3.57 63.21) = 32.754% kept
T HA SER 45 - QE PHE 91 12.500% * 7.9411% (0.92 10.00 0.09 0.02) = 7.941% kept
HB THR 10 - QE PHE 91 12.500% * 6.8676% (0.69 1.00 1.03 1.07) = 6.868% kept
HA LYS+ 20 - QE PHE 91 12.500% * 2.0772% (0.90 1.00 0.24 0.02) = 2.077% kept
HB THR 11 - QE PHE 91 12.500% * 0.8617% (0.18 1.00 0.51 0.02) = 0.862%
HA PRO 23 - QE PHE 91 12.500% * 0.1256% (0.65 1.00 0.02 0.02) = 0.126%
HA THR 41 - QE PHE 91 12.500% * 0.1022% (0.53 1.00 0.02 0.02) = 0.102%
Peak 215 (4.54, 7.18, 131.93 ppm):
8 chemical-shift based assignments, quality = 0.89, support = 3.44, residual support = 44.8:
HA PHE 91 - QD PHE 91 12.500% * 70.6210% (0.95 4.60 63.21) = 70.621% kept
HB THR 10 - QD PHE 91 12.500% * 11.0891% (0.69 1.00 1.07) = 11.089% kept
HA SER 45 - QD PHE 91 12.500% * 6.4782% (0.92 0.43 0.02) = 6.478% kept
HA TYR 100 - QD PHE 91 12.500% * 5.1411% (0.92 0.34 0.23) = 5.141% kept
HA LYS+ 20 - QD PHE 91 12.500% * 2.9865% (0.90 0.21 0.02) = 2.986% kept
HB THR 11 - QD PHE 91 12.500% * 2.3993% (0.18 0.84 0.02) = 2.399% kept
HA PRO 23 - QD PHE 91 12.500% * 1.1141% (0.65 0.11 0.02) = 1.114% kept
HA THR 41 - QD PHE 91 12.500% * 0.1706% (0.53 0.02 0.02) = 0.171%
Peak 216 (3.08, 7.18, 131.93 ppm):
5 chemical-shift based assignments, quality = 0.745, support = 4.1, residual support = 55.2:
O T HB2 PHE 91 - QD PHE 91 20.000% * 87.0811% (0.73 10.0 10.00 4.41 63.21) = 87.081% kept
HB2 ASN 12 - QD PHE 91 20.000% * 11.7886% (0.90 1.0 1.00 2.19 1.08) = 11.789% kept
HD2 ARG+ 47 - QD PHE 91 20.000% * 1.0668% (0.69 1.0 1.00 0.26 0.12) = 1.067% kept
HE2 LYS+ 34 - QD PHE 91 20.000% * 0.0450% (0.38 1.0 1.00 0.02 0.02) = 0.045%
HB2 TYR 107 - QD PHE 91 20.000% * 0.0185% (0.15 1.0 1.00 0.02 0.02) = 0.019%
Peak 217 (2.99, 7.18, 131.93 ppm):
5 chemical-shift based assignments, quality = 0.606, support = 3.74, residual support = 53.1:
O T HB3 PHE 91 - QD PHE 91 20.000% * 84.0247% (0.61 10.0 10.00 4.38 63.21) = 84.025% kept
T HB2 TYR 100 - QD PHE 91 20.000% * 13.5358% (0.57 1.0 10.00 0.35 0.23) = 13.536% kept
HD3 ARG+ 47 - QD PHE 91 20.000% * 2.1743% (0.90 1.0 1.00 0.35 0.12) = 2.174% kept
HB2 ASP- 52 - QD PHE 91 20.000% * 0.1373% (0.99 1.0 1.00 0.02 0.02) = 0.137%
HE2 LYS+ 32 - QD PHE 91 20.000% * 0.1279% (0.92 1.0 1.00 0.02 1.18) = 0.128%
Peak 219 (3.08, 7.28, 131.79 ppm):
5 chemical-shift based assignments, quality = 0.713, support = 2.85, residual support = 52.9:
HB2 PHE 91 - QE PHE 91 20.000% * 83.5869% (0.73 3.29 63.21) = 83.587% kept
HD2 ARG+ 47 - QE PHE 91 20.000% * 15.4140% (0.69 0.64 0.12) = 15.414% kept
HB2 ASN 12 - QE PHE 91 20.000% * 0.6281% (0.90 0.02 1.08) = 0.628%
HE2 LYS+ 34 - QE PHE 91 20.000% * 0.2629% (0.38 0.02 0.02) = 0.263%
HB2 TYR 107 - QE PHE 91 20.000% * 0.1081% (0.15 0.02 0.02) = 0.108%
Peak 220 (3.00, 7.28, 131.79 ppm):
6 chemical-shift based assignments, quality = 0.585, support = 2.08, residual support = 34.1:
HB3 PHE 91 - QE PHE 91 16.667% * 53.7301% (0.38 3.43 63.21) = 53.730% kept
HD3 ARG+ 47 - QE PHE 91 16.667% * 22.8928% (1.00 0.55 0.12) = 22.893% kept
HB2 TYR 100 - QE PHE 91 16.667% * 18.2932% (0.80 0.55 0.23) = 18.293% kept
HE2 LYS+ 58 - QE PHE 91 16.667% * 3.6724% (0.22 0.40 1.10) = 3.672% kept
HB2 ASP- 52 - QE PHE 91 16.667% * 0.8055% (0.97 0.02 0.02) = 0.805%
HE2 LYS+ 32 - QE PHE 91 16.667% * 0.6061% (0.73 0.02 1.18) = 0.606%
Peak 221 (2.57, 7.28, 131.79 ppm):
7 chemical-shift based assignments, quality = 0.69, support = 1.56, residual support = 3.84:
QG MET 18 - QE PHE 91 14.286% * 55.6466% (0.95 1.59 2.17) = 55.647% kept
HB2 ASP- 90 - QE PHE 91 14.286% * 21.3757% (0.22 2.60 12.26) = 21.376% kept
HB3 ASP- 44 - QE PHE 91 14.286% * 11.9752% (0.53 0.62 0.02) = 11.975% kept
HB3 TYR 5 - QE PHE 91 14.286% * 9.4449% (0.53 0.49 0.12) = 9.445% kept
HB3 HIS 80 - QE PHE 91 14.286% * 1.1507% (0.31 0.10 0.02) = 1.151% kept
HB3 ASP- 93 - QE PHE 91 14.286% * 0.2774% (0.38 0.02 0.02) = 0.277%
HB3 ASP- 75 - QE PHE 91 14.286% * 0.1295% (0.18 0.02 0.02) = 0.129%
Peak 222 (2.04, 7.28, 131.79 ppm):
11 chemical-shift based assignments, quality = 0.687, support = 0.929, residual support = 1.03:
QB MET 18 - QE PHE 91 9.091% * 36.2624% (0.65 1.61 2.17) = 36.262% kept
HG3 GLN 49 - QE PHE 91 9.091% * 19.3329% (0.98 0.57 0.48) = 19.333% kept
HB ILE 79 - QE PHE 91 9.091% * 15.1082% (0.49 0.89 0.95) = 15.108% kept
HB VAL 97 - QE PHE 91 9.091% * 11.9957% (0.80 0.43 0.02) = 11.996% kept
QB LYS+ 99 - QE PHE 91 9.091% * 7.8195% (0.49 0.46 0.02) = 7.820% kept
HB VAL 114 - QE PHE 91 9.091% * 4.7225% (0.57 0.24 0.02) = 4.723% kept
QG MET 96 - QE PHE 91 9.091% * 2.4368% (0.87 0.08 0.02) = 2.437% kept
HB2 GLN 56 - QE PHE 91 9.091% * 1.6100% (0.45 0.10 0.02) = 1.610% kept
HB2 LEU 31 - QE PHE 91 9.091% * 0.2869% (0.41 0.02 0.02) = 0.287%
HB VAL 38 - QE PHE 91 9.091% * 0.2869% (0.41 0.02 0.02) = 0.287%
HG3 GLU- 60 - QE PHE 91 9.091% * 0.1381% (0.20 0.02 0.02) = 0.138%
Peak 223 (1.66, 7.28, 131.79 ppm):
10 chemical-shift based assignments, quality = 0.823, support = 0.623, residual support = 0.875:
HG LEU 7 - QE PHE 91 10.000% * 41.4420% (1.00 0.87 0.77) = 41.442% kept
HB2 LEU 7 - QE PHE 91 10.000% * 21.8814% (0.92 0.49 0.77) = 21.881% kept
QD LYS+ 92 - QE PHE 91 10.000% * 13.0751% (0.53 0.52 2.86) = 13.075% kept
HB2 ARG+ 47 - QE PHE 91 10.000% * 10.9714% (0.38 0.61 0.12) = 10.971% kept
QD LYS+ 99 - QE PHE 91 10.000% * 10.0873% (0.97 0.22 0.02) = 10.087% kept
QB LYS+ 118 - QE PHE 91 10.000% * 0.9579% (1.00 0.02 0.02) = 0.958%
QD LYS+ 119 - QE PHE 91 10.000% * 0.6594% (0.69 0.02 0.02) = 0.659%
QD LYS+ 120 - QE PHE 91 10.000% * 0.5435% (0.57 0.02 0.02) = 0.544%
HG2 LYS+ 34 - QE PHE 91 10.000% * 0.2137% (0.22 0.02 0.02) = 0.214%
HD3 LYS+ 34 - QE PHE 91 10.000% * 0.1681% (0.18 0.02 0.02) = 0.168%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 224 (0.88, 7.28, 131.79 ppm):
7 chemical-shift based assignments, quality = 0.813, support = 0.996, residual support = 0.576:
QD1 LEU 7 - QE PHE 91 14.286% * 33.9252% (0.76 1.30 0.77) = 33.925% kept
QG1 VAL 114 - QE PHE 91 14.286% * 27.7556% (1.00 0.82 0.02) = 27.756% kept
QG2 THR 10 - QE PHE 91 14.286% * 27.6923% (0.82 1.00 1.07) = 27.692% kept
QD1 LEU 50 - QE PHE 91 14.286% * 9.7515% (0.53 0.54 0.14) = 9.751% kept
QG2 VAL 38 - QE PHE 91 14.286% * 0.5701% (0.84 0.02 0.02) = 0.570%
QD2 LEU 37 - QE PHE 91 14.286% * 0.1702% (0.25 0.02 0.02) = 0.170%
QD1 LEU 68 - QE PHE 91 14.286% * 0.1351% (0.20 0.02 0.02) = 0.135%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 225 (0.71, 7.28, 131.79 ppm):
8 chemical-shift based assignments, quality = 0.773, support = 0.622, residual support = 0.682:
QG2 VAL 4 - QE PHE 91 12.500% * 30.4918% (0.90 0.78 0.96) = 30.492% kept
QD1 LEU 57 - QE PHE 91 12.500% * 20.8975% (0.90 0.53 0.24) = 20.898% kept
QD1 ILE 79 - QE PHE 91 12.500% * 16.1413% (0.90 0.41 0.95) = 16.141% kept
QG2 THR 10 - QE PHE 91 12.500% * 15.4514% (0.36 1.00 1.07) = 15.451% kept
QG2 VAL 73 - QE PHE 91 12.500% * 12.0669% (0.87 0.32 0.15) = 12.067% kept
QG2 ILE 48 - QE PHE 91 12.500% * 3.6175% (0.22 0.37 0.02) = 3.617% kept
QD2 LEU 35 - QE PHE 91 12.500% * 0.9430% (0.28 0.08 0.02) = 0.943%
QG1 VAL 82 - QE PHE 91 12.500% * 0.3906% (0.45 0.02 0.02) = 0.391%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 226 (2.57, 7.18, 131.93 ppm):
7 chemical-shift based assignments, quality = 0.628, support = 1.86, residual support = 4.39:
QG MET 18 - QD PHE 91 14.286% * 46.9205% (0.95 1.50 2.17) = 46.921% kept
HB2 ASP- 90 - QD PHE 91 14.286% * 27.4485% (0.22 3.73 12.26) = 27.448% kept
HB3 ASP- 44 - QD PHE 91 14.286% * 11.5356% (0.53 0.66 0.02) = 11.536% kept
HB3 TYR 5 - QD PHE 91 14.286% * 8.0653% (0.53 0.46 0.12) = 8.065% kept
HB3 HIS 80 - QD PHE 91 14.286% * 3.8008% (0.31 0.37 0.02) = 3.801% kept
HB3 ASP- 93 - QD PHE 91 14.286% * 2.1137% (0.38 0.17 0.02) = 2.114% kept
HB3 ASP- 75 - QD PHE 91 14.286% * 0.1156% (0.18 0.02 0.02) = 0.116%
Peak 227 (0.87, 7.18, 131.93 ppm):
11 chemical-shift based assignments, quality = 0.814, support = 0.682, residual support = 0.572:
QG2 THR 10 - QD PHE 91 9.091% * 35.3534% (0.78 1.03 1.07) = 35.353% kept
QD1 LEU 50 - QD PHE 91 9.091% * 28.3946% (0.95 0.69 0.14) = 28.395% kept
QD1 LEU 7 - QD PHE 91 9.091% * 19.6892% (1.00 0.45 0.77) = 19.689% kept
QG1 VAL 114 - QD PHE 91 9.091% * 7.1865% (0.69 0.24 0.02) = 7.186% kept
QD1 ILE 9 - QD PHE 91 9.091% * 3.2581% (0.34 0.22 0.02) = 3.258% kept
QG2 ILE 9 - QD PHE 91 9.091% * 2.9907% (0.25 0.27 0.02) = 2.991% kept
QG1 VAL 84 - QD PHE 91 9.091% * 1.4720% (0.28 0.12 0.02) = 1.472% kept
QD2 LEU 37 - QD PHE 91 9.091% * 0.6012% (0.69 0.02 0.02) = 0.601%
QD1 LEU 68 - QD PHE 91 9.091% * 0.5309% (0.61 0.02 0.02) = 0.531%
QG2 VAL 38 - QD PHE 91 9.091% * 0.3285% (0.38 0.02 0.02) = 0.329%
QG2 VAL 39 - QD PHE 91 9.091% * 0.1949% (0.22 0.02 0.02) = 0.195%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 228 (0.71, 7.18, 131.93 ppm):
8 chemical-shift based assignments, quality = 0.819, support = 1.07, residual support = 0.667:
QD1 ILE 79 - QD PHE 91 12.500% * 33.2983% (0.90 1.54 0.95) = 33.298% kept
QG2 VAL 4 - QD PHE 91 12.500% * 19.4627% (0.90 0.90 0.96) = 19.463% kept
QD1 LEU 57 - QD PHE 91 12.500% * 17.7907% (0.90 0.82 0.24) = 17.791% kept
QG2 VAL 73 - QD PHE 91 12.500% * 16.8039% (0.87 0.80 0.15) = 16.804% kept
QG2 THR 10 - QD PHE 91 12.500% * 8.8659% (0.36 1.03 1.07) = 8.866% kept
QD2 LEU 35 - QD PHE 91 12.500% * 2.1105% (0.28 0.31 0.02) = 2.110% kept
QG2 ILE 48 - QD PHE 91 12.500% * 1.4512% (0.22 0.27 0.02) = 1.451% kept
QG1 VAL 82 - QD PHE 91 12.500% * 0.2167% (0.45 0.02 0.02) = 0.217%
Peak 229 (2.04, 7.18, 131.93 ppm):
13 chemical-shift based assignments, quality = 0.871, support = 1.03, residual support = 0.887:
QB MET 18 - QD PHE 91 7.692% * 27.8723% (0.87 1.44 2.17) = 27.872% kept
HG3 GLN 49 - QD PHE 91 7.692% * 24.7709% (0.98 1.14 0.48) = 24.771% kept
HB ILE 79 - QD PHE 91 7.692% * 16.6811% (0.73 1.03 0.95) = 16.681% kept
HB VAL 114 - QD PHE 91 7.692% * 14.5273% (0.80 0.82 0.02) = 14.527% kept
QG MET 96 - QD PHE 91 7.692% * 9.7027% (0.99 0.44 0.02) = 9.703% kept
HB VAL 97 - QD PHE 91 7.692% * 5.4690% (0.97 0.25 0.02) = 5.469% kept
QB LYS+ 99 - QD PHE 91 7.692% * 0.3233% (0.73 0.02 0.02) = 0.323%
HG3 GLU- 60 - QD PHE 91 7.692% * 0.1671% (0.38 0.02 0.02) = 0.167%
HB2 GLN 56 - QD PHE 91 7.692% * 0.1110% (0.25 0.02 0.02) = 0.111%
HG3 MET 46 - QD PHE 91 7.692% * 0.0991% (0.22 0.02 0.02) = 0.099%
HB2 LEU 31 - QD PHE 91 7.692% * 0.0991% (0.22 0.02 0.02) = 0.099%
HB VAL 38 - QD PHE 91 7.692% * 0.0991% (0.22 0.02 0.02) = 0.099%
HB3 LYS+ 34 - QD PHE 91 7.692% * 0.0780% (0.18 0.02 0.02) = 0.078%
Peak 230 (1.86, 7.18, 131.93 ppm):
12 chemical-shift based assignments, quality = 0.827, support = 1.35, residual support = 1.01:
HB2 LYS+ 58 - QD PHE 91 8.333% * 49.0151% (0.99 1.75 1.10) = 49.015% kept
HG3 PRO 17 - QD PHE 91 8.333% * 29.8459% (0.76 1.39 1.53) = 29.846% kept
HB2 LYS+ 69 - QD PHE 91 8.333% * 7.8822% (0.92 0.30 0.02) = 7.882% kept
QB GLU- 89 - QD PHE 91 8.333% * 5.3908% (0.41 0.47 0.16) = 5.391% kept
HB2 LEU 50 - QD PHE 91 8.333% * 3.5242% (0.20 0.63 0.14) = 3.524% kept
QB GLU- 98 - QD PHE 91 8.333% * 1.4376% (0.65 0.08 0.02) = 1.438% kept
HG3 GLU- 3 - QD PHE 91 8.333% * 1.1214% (0.20 0.20 0.02) = 1.121% kept
QB GLU- 60 - QD PHE 91 8.333% * 0.5332% (0.95 0.02 0.02) = 0.533%
QB LYS+ 32 - QD PHE 91 8.333% * 0.4093% (0.73 0.02 1.18) = 0.409%
HB VAL 82 - QD PHE 91 8.333% * 0.4093% (0.73 0.02 0.02) = 0.409%
HB VAL 39 - QD PHE 91 8.333% * 0.2744% (0.49 0.02 0.02) = 0.274%
QB GLU- 101 - QD PHE 91 8.333% * 0.1567% (0.28 0.02 0.02) = 0.157%
Peak 231 (1.86, 7.28, 131.79 ppm):
12 chemical-shift based assignments, quality = 0.786, support = 1.26, residual support = 1.14:
HG3 PRO 17 - QE PHE 91 8.333% * 51.2055% (0.76 1.85 1.53) = 51.206% kept
HB2 LYS+ 58 - QE PHE 91 8.333% * 31.9111% (0.99 0.89 1.10) = 31.911% kept
QB GLU- 98 - QE PHE 91 8.333% * 3.6879% (0.65 0.16 0.02) = 3.688% kept
HB2 LYS+ 69 - QE PHE 91 8.333% * 3.4168% (0.92 0.10 0.02) = 3.417% kept
QB GLU- 89 - QE PHE 91 8.333% * 2.8384% (0.41 0.19 0.16) = 2.838% kept
HB2 LEU 50 - QE PHE 91 8.333% * 2.5097% (0.20 0.35 0.14) = 2.510% kept
QB GLU- 101 - QE PHE 91 8.333% * 2.1951% (0.28 0.22 0.02) = 2.195% kept
QB GLU- 60 - QE PHE 91 8.333% * 0.6859% (0.95 0.02 0.02) = 0.686%
QB LYS+ 32 - QE PHE 91 8.333% * 0.5265% (0.73 0.02 1.18) = 0.527%
HB VAL 82 - QE PHE 91 8.333% * 0.5265% (0.73 0.02 0.02) = 0.527%
HB VAL 39 - QE PHE 91 8.333% * 0.3530% (0.49 0.02 0.02) = 0.353%
HG3 GLU- 3 - QE PHE 91 8.333% * 0.1435% (0.20 0.02 0.02) = 0.144%
Peak 232 (1.47, 7.18, 131.93 ppm):
6 chemical-shift based assignments, quality = 0.89, support = 0.649, residual support = 0.811:
HG12 ILE 79 - QD PHE 91 16.667% * 44.9050% (1.00 0.82 0.95) = 44.905% kept
HB3 LYS+ 58 - QD PHE 91 16.667% * 34.5240% (0.99 0.64 1.10) = 34.524% kept
HG2 ARG+ 78 - QD PHE 91 16.667% * 9.9141% (0.49 0.37 0.02) = 9.914% kept
HB2 LYS+ 21 - QD PHE 91 16.667% * 6.0160% (0.61 0.18 0.02) = 6.016% kept
HG13 ILE 9 - QD PHE 91 16.667% * 4.4725% (0.38 0.22 0.02) = 4.472% kept
QG LYS+ 33 - QD PHE 91 16.667% * 0.1685% (0.15 0.02 0.23) = 0.168%
Not enough total support, support cutoff is 1.00
Peak unassigned.
Peak 233 (2.26, 7.18, 131.93 ppm):
5 chemical-shift based assignments, quality = 0.925, support = 0.367, residual support = 0.257:
HB2 GLN 49 - QD PHE 91 20.000% * 51.6684% (0.98 0.48 0.48) = 51.668% kept
HG2 GLU- 19 - QD PHE 91 20.000% * 30.1260% (0.80 0.34 0.02) = 30.126% kept
HB VAL 84 - QD PHE 91 20.000% * 9.1076% (1.00 0.08 0.02) = 9.108% kept
HB3 TYR 22 - QD PHE 91 20.000% * 8.6648% (0.99 0.08 0.02) = 8.665% kept
HG2 MET 46 - QD PHE 91 20.000% * 0.4332% (0.20 0.02 0.02) = 0.433%
Not enough support, support cutoff is 0.50
Peak unassigned.
Peak 234 (4.20, 7.18, 131.93 ppm):
9 chemical-shift based assignments, quality = 0.794, support = 0.783, residual support = 1.71:
HA LYS+ 92 - QD PHE 91 11.111% * 59.5672% (0.84 1.13 2.86) = 59.567% kept
HA THR 2 - QD PHE 91 11.111% * 18.4257% (0.95 0.31 0.02) = 18.426% kept
HA THR 85 - QD PHE 91 11.111% * 11.4489% (0.69 0.26 0.02) = 11.449% kept
HA GLU- 3 - QD PHE 91 11.111% * 6.2238% (0.25 0.39 0.02) = 6.224% kept
HA1 GLY 76 - QD PHE 91 11.111% * 1.1694% (0.92 0.02 0.02) = 1.169% kept
HB THR 2 - QD PHE 91 11.111% * 1.0581% (0.84 0.02 0.02) = 1.058% kept
HA LYS+ 99 - QD PHE 91 11.111% * 1.0581% (0.84 0.02 0.02) = 1.058% kept
HB THR 85 - QD PHE 91 11.111% * 0.6166% (0.49 0.02 0.02) = 0.617%
HA ALA 116 - QD PHE 91 11.111% * 0.4321% (0.34 0.02 0.02) = 0.432%
Peak 235 (4.42, 6.78, 118.33 ppm):
18 chemical-shift based assignments, quality = 0.919, support = 1.98, residual support = 48.6:
HA TYR 107 - QE TYR 107 5.556% * 81.7664% (0.97 2.37 59.48) = 81.766% kept
HA SER 113 - QE TYR 107 5.556% * 12.3833% (1.00 0.35 0.02) = 12.383% kept
HA SER 113 - QE TYR 100 5.556% * 1.5117% (0.41 0.10 0.02) = 1.512% kept
HA SER 103 - QE TYR 107 5.556% * 0.7008% (0.98 0.02 0.02) = 0.701%
HB THR 42 - QE TYR 107 5.556% * 0.6900% (0.97 0.02 0.02) = 0.690%
HA1 GLY 59 - QE TYR 107 5.556% * 0.5192% (0.73 0.02 0.02) = 0.519%
HA GLN 56 - QE TYR 107 5.556% * 0.4911% (0.69 0.02 0.02) = 0.491%
HA SER 103 - QE TYR 100 5.556% * 0.2881% (0.40 0.02 0.02) = 0.288%
HB THR 42 - QE TYR 100 5.556% * 0.2836% (0.40 0.02 0.02) = 0.284%
HA TYR 107 - QE TYR 100 5.556% * 0.2836% (0.40 0.02 0.02) = 0.284%
HA TYR 77 - QE TYR 107 5.556% * 0.2207% (0.31 0.02 0.02) = 0.221%
HA1 GLY 59 - QE TYR 100 5.556% * 0.2134% (0.30 0.02 0.02) = 0.213%
HA GLN 56 - QE TYR 100 5.556% * 0.2019% (0.28 0.02 0.02) = 0.202%
HA ASP- 70 - QE TYR 107 5.556% * 0.1415% (0.20 0.02 0.02) = 0.141%
HA ASP- 30 - QE TYR 107 5.556% * 0.1103% (0.15 0.02 0.02) = 0.110%
HA TYR 77 - QE TYR 100 5.556% * 0.0907% (0.13 0.02 0.02) = 0.091%
HA ASP- 70 - QE TYR 100 5.556% * 0.0582% (0.08 0.02 0.02) = 0.058%
HA ASP- 30 - QE TYR 100 5.556% * 0.0453% (0.06 0.02 0.02) = 0.045%
Peak 236 (4.61, 7.19, 127.34 ppm):
5 chemical-shift based assignments, quality = 0.979, support = 0.956, residual support = 6.78:
HA TRP 117 - HD1 TRP 117 20.000% * 96.8483% (1.00 0.99 7.00) = 96.848% kept
HA THR 42 - HD1 TRP 117 20.000% * 1.4248% (0.73 0.02 0.02) = 1.425% kept
HA ASP- 112 - HD1 TRP 117 20.000% * 0.6693% (0.34 0.02 0.02) = 0.669%
HA ASP- 105 - HD1 TRP 117 20.000% * 0.6693% (0.34 0.02 0.02) = 0.669%
HA ASP- 15 - HD1 TRP 117 20.000% * 0.3883% (0.20 0.02 0.02) = 0.388%
Peak 237 (3.21, 7.19, 127.34 ppm):
1 chemical-shift based assignment, quality = 0.897, support = 1.0, residual support = 7.0:
O QB TRP 117 - HD1 TRP 117 100.000% *100.0000% (0.90 10.0 1.00 7.00) = 100.000% kept
Peak 238 (1.14, 7.35, 131.43 ppm):
9 chemical-shift based assignments, quality = 0.731, support = 1.07, residual support = 1.4:
T QG2 THR 10 - QE PHE 16 11.111% * 49.9668% (0.83 10.00 1.05 1.12) = 49.967% kept
T HG3 ARG+ 78 - QE PHE 16 11.111% * 42.9870% (0.65 10.00 1.16 1.59) = 42.987% kept
QG2 THR 14 - QE PHE 16 11.111% * 2.1610% (0.53 1.00 0.72 7.07) = 2.161% kept
HB3 LEU 68 - QE PHE 16 11.111% * 1.9839% (0.65 1.00 0.54 0.14) = 1.984% kept
HG2 ARG+ 74 - QE PHE 16 11.111% * 1.6159% (0.53 1.00 0.54 0.02) = 1.616% kept
QG2 THR 2 - QE PHE 16 11.111% * 1.1557% (0.49 1.00 0.42 0.30) = 1.156% kept
QG2 THR 111 - QE PHE 16 11.111% * 0.0556% (0.49 1.00 0.02 0.02) = 0.056%
HB3 LYS+ 20 - QE PHE 16 11.111% * 0.0389% (0.34 1.00 0.02 0.02) = 0.039%
HB3 LEU 57 - QE PHE 16 11.111% * 0.0352% (0.31 1.00 0.02 0.02) = 0.035%
Peaks:
selected : 220
with diagonal assignment : 22
without assignment possibility : 8
with one assignment possibility : 17
with multiple assignment possibilities : 173
with given assignment possibilities : 0
with unique volume contribution : 28
with multiple volume contributions : 162
eliminated by violation filter : 0
Peaks:
selected : 220
without assignment : 21
with assignment : 199
with unique assignment : 46
with multiple assignment : 153
with reference assignment : 21
with identical reference assignment : 17
with compatible reference assignment : 4
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 178
Atoms with eliminated volume contribution > 2.5:
QD PHE 91 3.0
QE PHE 91 3.0