============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 7 0.840 52.211 27.722 109.904 -99.200 -91.000 HIS 12 0.900 54.738 37.848 104.926 -99.200 -91.000 PHE 30 1.000 50.483 19.278 106.946 -99.200 -91.000 PHE 40 1.000 48.529 17.692 101.858 -99.200 -91.000 PHE 42 1.000 50.458 23.251 94.957 -99.200 -91.000 PHE 66 1.000 55.890 29.086 94.724 -99.200 -91.000 HIS 78 0.900 60.287 27.543 93.613 -99.200 -91.000 PHE 84 1.000 52.073 34.967 98.257 -99.200 -91.000 PHE 95 1.000 51.619 20.856 89.333 -99.200 -91.000 PHE 100 1.000 67.920 21.121 91.419 -99.200 -91.000 PHE 147 1.000 86.745 14.985 103.521 -99.200 -91.000 TYR 158 0.840 79.574 22.216 108.325 -99.200 -91.000 PHE 160 1.000 80.106 30.506 100.301 -99.200 -91.000 TYR 170 0.840 69.475 23.905 86.543 -99.200 -91.000 PHE 174 1.000 78.506 12.238 96.156 -99.200 -91.000 PHE 182 1.000 98.116 20.318 112.782 -99.200 -91.000 PHE 184 1.000 103.092 24.178 103.537 -99.200 -91.000 TRP 186 1.040 93.463 22.686 103.137 -99.200 -91.000 TRP6 186 1.020 91.338 23.342 102.346 -99.200 -91.000 TYR 189 0.840 91.114 15.893 96.801 -99.200 -91.000 PHE 216 1.000 81.263 7.111 111.302 -99.200 -91.000 PHE 227 1.000 62.863 6.663 97.091 -99.200 -91.000 PHE 231 1.000 63.420 21.893 95.763 -99.200 -91.000 PHE 232 1.000 55.171 23.661 91.897 -99.200 -91.000 PHE 238 1.000 74.080 29.581 85.287 -99.200 -91.000 PHE 242 1.000 76.653 32.477 88.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1suwB1 MET 1 HA 0.02 -0.11 0.27 -0.75 4.52 3.95 1suwB1 MET 1 HB2 0.03 -0.01 0.08 -0.04 2.15 2.21 1suwB1 MET 1 HB3 0.09 0.07 0.11 -0.04 2.03 2.26 1suwB1 MET 1 HG2 0.26 -0.03 -0.24 -0.04 2.63 2.58 1suwB1 MET 1 HG3 0.12 -0.05 0.01 -0.04 2.56 2.60 1suwB1 MET 1 HE3 0.24 0.02 -0.05 -0.04 2.10 2.27 1suwB1 ARG 2 H -0.00 0.11 0.18 -0.55 8.46 8.19 1suwB1 ARG 2 HA 0.02 0.17 1.12 -0.75 4.34 4.89 1suwB1 ARG 2 HB2 -0.05 0.03 -0.08 -0.04 1.90 1.77 1suwB1 ARG 2 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.71 1suwB1 ARG 2 HG2 -0.11 0.01 0.04 -0.04 1.67 1.56 1suwB1 ARG 2 HG3 -0.10 -0.07 0.21 -0.04 1.67 1.66 1suwB1 ARG 2 HD2 -0.33 0.06 0.05 -0.04 3.22 2.95 1suwB1 ARG 2 HD3 -0.73 -0.02 0.02 -0.04 3.22 2.44 1suwB1 ALA 3 H 0.00 0.87 0.36 -0.55 8.40 9.08 1suwB1 ALA 3 HA -0.05 0.08 1.09 -0.75 4.34 4.71 1suwB1 ALA 3 HB3 -1.13 0.01 -0.09 -0.04 1.41 0.16 1suwB1 ALA 4 H -0.28 0.45 0.32 -0.55 8.40 8.34 1suwB1 ALA 4 HA -0.29 0.18 0.86 -0.75 4.34 4.33 1suwB1 ALA 4 HB3 -1.54 -0.00 0.03 -0.04 1.41 -0.14 1suwB1 VAL 5 H 0.04 0.63 0.31 -0.55 8.24 8.66 1suwB1 VAL 5 HA 0.01 0.23 1.07 -0.75 4.13 4.68 1suwB1 VAL 5 HB 0.07 -0.07 0.10 -0.04 2.12 2.18 1suwB1 VAL 5 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 1suwB1 VAL 5 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 1suwB1 VAL 6 H 0.03 0.48 0.22 -0.55 8.24 8.42 1suwB1 VAL 6 HA 0.16 0.30 1.01 -0.75 4.13 4.85 1suwB1 VAL 6 HB -0.01 -0.09 0.02 -0.04 2.12 1.99 1suwB1 VAL 6 HG13 -0.02 0.00 -0.26 -0.04 0.97 0.65 1suwB1 VAL 6 HG23 -0.21 0.01 -0.20 -0.04 0.95 0.51 1suwB1 TYR 7 H -0.04 0.63 0.26 -0.55 8.29 8.59 1suwB1 TYR 7 HA 0.01 0.18 0.90 -0.75 4.56 4.90 1suwB1 TYR 7 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 1suwB1 TYR 7 HB3 0.01 -0.04 -0.15 -0.04 2.98 2.76 1suwB1 TYR 7 HD2 0.02 0.03 -0.41 -0.04 7.15 6.75 1suwB1 TYR 7 HE2 0.02 -0.09 -0.27 -0.04 6.85 6.47 1suwB1 LYS 8 H 0.09 0.12 0.30 -0.55 8.42 8.38 1suwB1 LYS 8 HA -0.10 0.29 0.86 -0.75 4.32 4.61 1suwB1 LYS 8 HB2 0.02 -0.13 0.26 -0.04 1.87 1.98 1suwB1 LYS 8 HB3 -0.01 0.04 0.10 -0.04 1.79 1.87 1suwB1 LYS 8 HG2 -0.03 0.13 0.00 -0.04 1.46 1.53 1suwB1 LYS 8 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1suwB1 LYS 8 HD2 0.00 -0.12 0.05 -0.04 1.69 1.58 1suwB1 LYS 8 HD3 -0.01 0.07 0.02 -0.04 1.68 1.73 1suwB1 LYS 8 HE2 -0.01 0.15 -0.05 -0.04 2.99 3.03 1suwB1 LYS 8 HE3 -0.00 -0.17 -0.03 -0.04 2.99 2.74 1suwB1 THR 9 H 0.10 0.01 0.25 -0.55 8.28 8.09 1suwB1 THR 9 HA 0.09 0.31 0.91 -0.75 4.39 4.94 1suwB1 THR 9 HB 0.05 -0.08 0.11 -0.04 4.32 4.35 1suwB1 THR 9 HG23 0.02 0.02 0.09 -0.04 1.22 1.31 1suwB1 ASP 10 H 0.08 0.22 0.13 -0.55 8.40 8.29 1suwB1 ASP 10 HA -0.01 0.12 0.35 -0.75 4.63 4.34 1suwB1 ASP 10 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 1suwB1 ASP 10 HB3 -0.03 0.01 0.13 -0.04 2.70 2.77 1suwB1 GLY 11 H 0.01 -0.02 -0.84 -0.55 8.43 7.03 1suwB1 GLY 11 HA2 -0.18 0.07 0.27 -0.51 4.01 3.67 1suwB1 GLY 11 HA3 -0.06 -0.02 0.30 -0.51 4.01 3.73 1suwB1 HIS 12 H 0.05 0.14 0.01 -0.55 8.41 8.05 1suwB1 HIS 12 HA -0.03 0.25 0.96 -0.75 4.63 5.05 1suwB1 HIS 12 HB2 -0.12 0.02 0.05 -0.04 3.26 3.17 1suwB1 HIS 12 HB3 -0.03 -0.02 0.18 -0.04 3.20 3.29 1suwB1 HIS 12 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1suwB1 HIS 12 HE1 0.03 0.05 -0.02 -0.04 7.75 7.76 1suwB1 VAL 13 H -0.10 0.35 -0.31 -0.55 8.24 7.62 1suwB1 VAL 13 HA -0.14 0.06 0.25 -0.75 4.13 3.55 1suwB1 VAL 13 HB -0.31 0.07 -0.06 -0.04 2.12 1.78 1suwB1 VAL 13 HG13 -0.47 0.02 -0.07 -0.04 0.97 0.41 1suwB1 VAL 13 HG23 -0.43 -0.00 -0.14 -0.04 0.95 0.33 1suwB1 LYS 14 H -0.06 0.11 -0.52 -0.55 8.42 7.40 1suwB1 LYS 14 HA -0.04 0.14 0.42 -0.75 4.32 4.08 1suwB1 LYS 14 HB2 -0.03 0.07 0.06 -0.04 1.87 1.93 1suwB1 LYS 14 HB3 0.01 -0.10 0.13 -0.04 1.79 1.78 1suwB1 LYS 14 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1suwB1 LYS 14 HG3 0.01 -0.01 -0.24 -0.04 1.46 1.18 1suwB1 LYS 14 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1suwB1 LYS 14 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 1suwB1 LYS 14 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1suwB1 LYS 14 HE3 -0.03 -0.04 0.05 -0.04 2.99 2.93 1suwB1 ARG 15 H 0.06 0.15 0.03 -0.55 8.46 8.14 1suwB1 ARG 15 HA 0.10 0.06 0.37 -0.75 4.34 4.12 1suwB1 ARG 15 HB2 0.22 0.06 0.06 -0.04 1.90 2.19 1suwB1 ARG 15 HB3 0.26 0.03 0.04 -0.04 1.80 2.08 1suwB1 ARG 15 HG2 0.11 0.05 0.05 -0.04 1.67 1.83 1suwB1 ARG 15 HG3 0.09 -0.08 0.12 -0.04 1.67 1.76 1suwB1 ARG 15 HD2 0.14 0.03 0.04 -0.04 3.22 3.39 1suwB1 ARG 15 HD3 0.23 -0.02 0.07 -0.04 3.22 3.46 1suwB1 ILE 16 H -0.04 0.38 -0.45 -0.55 8.25 7.59 1suwB1 ILE 16 HA -0.03 0.02 0.34 -0.75 4.18 3.76 1suwB1 ILE 16 HB -0.13 0.09 -0.05 -0.04 1.89 1.75 1suwB1 ILE 16 HG12 -1.23 -0.05 -0.10 -0.04 1.49 0.07 1suwB1 ILE 16 HG13 -0.42 0.14 -0.04 -0.04 1.21 0.86 1suwB1 ILE 16 HG23 -0.09 0.01 -0.18 -0.04 0.93 0.62 1suwB1 ILE 16 HD13 -0.23 -0.03 -0.22 -0.04 0.88 0.36 1suwB1 GLU 17 H -0.00 0.45 -0.28 -0.55 8.60 8.22 1suwB1 GLU 17 HA 0.02 0.06 0.45 -0.75 4.29 4.07 1suwB1 GLU 17 HB2 -0.02 0.22 0.28 -0.04 2.09 2.53 1suwB1 GLU 17 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.90 1suwB1 GLU 17 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1suwB1 GLU 17 HG3 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1suwB1 GLU 18 H 0.05 0.38 -0.08 -0.55 8.60 8.41 1suwB1 GLU 18 HA 0.04 0.07 0.44 -0.75 4.29 4.09 1suwB1 GLU 18 HB2 0.07 0.04 0.11 -0.04 2.09 2.27 1suwB1 GLU 18 HB3 0.04 -0.02 0.04 -0.04 1.99 2.02 1suwB1 GLU 18 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1suwB1 GLU 18 HG3 0.03 0.06 -0.02 -0.04 2.34 2.37 1suwB1 ALA 19 H 0.13 0.36 -0.41 -0.55 8.40 7.93 1suwB1 ALA 19 HA 0.06 0.05 0.54 -0.75 4.34 4.24 1suwB1 ALA 19 HB3 0.23 0.02 0.02 -0.04 1.41 1.64 1suwB1 LEU 20 H 0.09 0.41 -0.19 -0.55 8.37 8.14 1suwB1 LEU 20 HA 0.09 0.07 0.35 -0.75 4.35 4.10 1suwB1 LEU 20 HB2 0.06 0.09 0.05 -0.04 1.64 1.80 1suwB1 LEU 20 HB3 0.08 0.04 -0.05 -0.04 1.64 1.67 1suwB1 LEU 20 HG 0.10 0.02 -0.02 -0.04 1.64 1.70 1suwB1 LEU 20 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.77 1suwB1 LEU 20 HD23 0.22 -0.00 -0.12 -0.04 0.89 0.95 1suwB1 LYS 21 H 0.05 0.06 -0.84 -0.55 8.42 7.14 1suwB1 LYS 21 HA 0.04 0.16 0.54 -0.75 4.32 4.30 1suwB1 LYS 21 HB2 0.03 0.05 0.10 -0.04 1.87 2.00 1suwB1 LYS 21 HB3 0.03 0.22 0.20 -0.04 1.79 2.20 1suwB1 LYS 21 HG2 0.02 -0.01 -0.21 -0.04 1.46 1.22 1suwB1 LYS 21 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 1suwB1 LYS 21 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1suwB1 LYS 21 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 1suwB1 LYS 21 HE2 0.03 0.00 0.12 -0.04 2.99 3.10 1suwB1 LYS 21 HE3 0.02 -0.04 0.03 -0.04 2.99 2.95 1suwB1 ARG 22 H 0.03 0.40 -0.00 -0.55 8.46 8.34 1suwB1 ARG 22 HA 0.02 0.02 0.34 -0.75 4.34 3.96 1suwB1 ARG 22 HB2 0.01 0.09 0.09 -0.04 1.90 2.05 1suwB1 ARG 22 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 1suwB1 ARG 22 HG2 0.01 -0.04 0.08 -0.04 1.67 1.68 1suwB1 ARG 22 HG3 0.02 0.24 0.18 -0.04 1.67 2.07 1suwB1 ARG 22 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1suwB1 ARG 22 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 1suwB1 LEU 23 H 0.04 0.09 -1.15 -0.55 8.37 6.81 1suwB1 LEU 23 HA 0.02 0.11 0.67 -0.75 4.35 4.40 1suwB1 LEU 23 HB2 0.06 0.04 -0.06 -0.04 1.64 1.64 1suwB1 LEU 23 HB3 0.04 0.00 0.05 -0.04 1.64 1.68 1suwB1 LEU 23 HG 0.02 0.30 -0.07 -0.04 1.64 1.84 1suwB1 LEU 23 HD13 -0.03 -0.04 -0.18 -0.04 0.93 0.64 1suwB1 LEU 23 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 1suwB1 GLU 24 H 0.03 0.62 -0.26 -0.55 8.60 8.44 1suwB1 GLU 24 HA 0.03 -0.00 0.33 -0.75 4.29 3.90 1suwB1 GLU 24 HB2 0.03 0.12 -0.13 -0.04 2.09 2.07 1suwB1 GLU 24 HB3 0.02 -0.05 0.19 -0.04 1.99 2.11 1suwB1 GLU 24 HG2 0.02 -0.03 0.01 -0.04 2.34 2.29 1suwB1 GLU 24 HG3 0.02 0.03 -0.17 -0.04 2.34 2.18 1suwB1 VAL 25 H 0.06 0.46 0.06 -0.55 8.24 8.28 1suwB1 VAL 25 HA 0.07 0.40 1.01 -0.75 4.13 4.86 1suwB1 VAL 25 HB 0.11 -0.01 0.03 -0.04 2.12 2.21 1suwB1 VAL 25 HG13 0.06 0.03 -0.14 -0.04 0.97 0.88 1suwB1 VAL 25 HG23 0.22 0.01 -0.22 -0.04 0.95 0.92 1suwB1 GLU 26 H 0.04 0.61 0.33 -0.55 8.60 9.03 1suwB1 GLU 26 HA 0.03 0.03 0.62 -0.75 4.29 4.21 1suwB1 GLU 26 HB2 0.01 0.09 0.03 -0.04 2.09 2.18 1suwB1 GLU 26 HB3 0.01 -0.11 0.10 -0.04 1.99 1.95 1suwB1 GLU 26 HG2 0.03 0.04 -0.10 -0.04 2.34 2.28 1suwB1 GLU 26 HG3 0.02 -0.02 0.05 -0.04 2.34 2.34 1suwB1 VAL 27 H 0.05 0.12 0.20 -0.55 8.24 8.06 1suwB1 VAL 27 HA 0.08 0.41 1.07 -0.75 4.13 4.93 1suwB1 VAL 27 HB 0.04 -0.05 0.06 -0.04 2.12 2.13 1suwB1 VAL 27 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 1suwB1 VAL 27 HG23 0.03 0.06 -0.16 -0.04 0.95 0.85 1suwB1 GLU 28 H 0.15 0.40 0.22 -0.55 8.60 8.82 1suwB1 GLU 28 HA 0.13 0.10 0.75 -0.75 4.29 4.51 1suwB1 GLU 28 HB2 0.67 0.05 -0.04 -0.04 2.09 2.73 1suwB1 GLU 28 HB3 0.55 -0.02 -0.06 -0.04 1.99 2.42 1suwB1 GLU 28 HG2 0.18 0.13 -0.06 -0.04 2.34 2.55 1suwB1 GLU 28 HG3 0.36 0.02 -0.16 -0.04 2.34 2.53 1suwB1 LEU 29 H 0.06 0.14 0.10 -0.55 8.37 8.12 1suwB1 LEU 29 HA 0.23 0.19 0.80 -0.75 4.35 4.82 1suwB1 LEU 29 HB2 0.07 -0.02 0.08 -0.04 1.64 1.73 1suwB1 LEU 29 HB3 0.19 0.03 -0.02 -0.04 1.64 1.80 1suwB1 LEU 29 HG 0.03 -0.00 -0.01 -0.04 1.64 1.62 1suwB1 LEU 29 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.77 1suwB1 LEU 29 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.73 1suwB1 PHE 30 H 0.44 0.76 0.41 -0.55 8.34 9.40 1suwB1 PHE 30 HA 0.01 0.13 1.00 -0.75 4.62 5.00 1suwB1 PHE 30 HB2 -0.04 -0.02 0.02 -0.04 3.15 3.07 1suwB1 PHE 30 HB3 -0.07 0.14 -0.02 -0.04 3.06 3.08 1suwB1 PHE 30 HD2 -0.07 0.09 -0.18 -0.04 7.28 7.09 1suwB1 PHE 30 HE2 -0.09 -0.04 -0.12 -0.04 7.38 7.10 1suwB1 PHE 30 HZ 0.12 0.03 -0.17 -0.04 7.32 7.26 1suwB1 ASN 31 H -0.06 0.17 0.18 -0.55 8.53 8.27 1suwB1 ASN 31 HA -0.84 0.12 0.58 -0.75 4.76 3.86 1suwB1 ASN 31 HB2 -0.09 -0.03 0.14 -0.04 2.88 2.85 1suwB1 ASN 31 HB3 -0.12 0.03 -0.01 -0.04 2.79 2.64 1suwB1 ASN 31 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.98 1suwB1 ASN 31 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 1suwB1 GLN 32 H 0.01 0.14 -0.03 -0.55 8.47 8.04 1suwB1 GLN 32 HA -0.06 0.13 0.52 -0.75 4.36 4.19 1suwB1 GLN 32 HB2 -0.03 0.04 0.11 -0.04 2.15 2.23 1suwB1 GLN 32 HB3 -0.06 0.06 -0.13 -0.04 2.02 1.85 1suwB1 GLN 32 HG2 -0.02 -0.15 -0.06 -0.04 2.40 2.13 1suwB1 GLN 32 HG3 0.02 0.17 -0.23 -0.04 2.39 2.30 1suwB1 GLN 32 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1suwB1 GLN 32 HE22 -0.02 -0.06 -0.03 -0.04 7.69 7.54 1suwB1 PRO 33 HA -0.05 -0.00 0.40 -0.51 4.44 4.28 1suwB1 PRO 33 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.23 1suwB1 PRO 33 HB3 -0.04 0.09 0.02 -0.04 2.02 2.06 1suwB1 PRO 33 HG2 -0.02 0.04 -0.15 -0.04 2.03 1.85 1suwB1 PRO 33 HG3 -0.03 -0.01 -0.11 -0.04 2.03 1.84 1suwB1 PRO 33 HD2 -0.02 0.12 0.15 -0.04 3.68 3.89 1suwB1 PRO 33 HD3 -0.03 0.11 0.14 -0.04 3.65 3.83 1suwB1 SER 34 H -0.06 0.24 0.20 -0.55 8.46 8.30 1suwB1 SER 34 HA 0.04 0.16 0.72 -0.75 4.49 4.66 1suwB1 SER 34 HB2 0.19 0.19 -0.10 -0.04 3.95 4.19 1suwB1 SER 34 HB3 0.30 -0.02 0.07 -0.04 3.93 4.23 1suwB1 GLU 35 H 0.03 0.20 0.17 -0.55 8.60 8.46 1suwB1 GLU 35 HA -0.00 0.42 0.48 -0.75 4.29 4.44 1suwB1 GLU 35 HB2 0.03 -0.06 0.10 -0.04 2.09 2.11 1suwB1 GLU 35 HB3 0.01 0.04 0.15 -0.04 1.99 2.14 1suwB1 GLU 35 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 1suwB1 GLU 35 HG3 -0.01 0.09 0.12 -0.04 2.34 2.51 1suwB1 GLU 36 H 0.10 -0.09 -0.80 -0.55 8.60 7.27 1suwB1 GLU 36 HA 0.12 0.08 0.38 -0.75 4.29 4.12 1suwB1 GLU 36 HB2 0.20 -0.04 0.03 -0.04 2.09 2.23 1suwB1 GLU 36 HB3 0.38 0.02 -0.05 -0.04 1.99 2.31 1suwB1 GLU 36 HG2 0.28 0.00 -0.04 -0.04 2.34 2.54 1suwB1 GLU 36 HG3 0.37 0.03 -0.10 -0.04 2.34 2.61 1suwB1 LEU 37 H -0.06 0.50 -0.11 -0.55 8.37 8.16 1suwB1 LEU 37 HA -0.25 -0.02 0.21 -0.75 4.35 3.53 1suwB1 LEU 37 HB2 -0.14 0.14 -0.02 -0.04 1.64 1.58 1suwB1 LEU 37 HB3 -0.25 -0.01 -0.01 -0.04 1.64 1.32 1suwB1 LEU 37 HG -0.45 -0.01 0.14 -0.04 1.64 1.29 1suwB1 LEU 37 HD13 -0.23 0.00 0.00 -0.04 0.93 0.67 1suwB1 LEU 37 HD23 -1.18 -0.01 -0.07 -0.04 0.89 -0.41 1suwB1 GLU 38 H 0.05 0.30 -0.70 -0.55 8.60 7.70 1suwB1 GLU 38 HA 0.05 0.09 0.39 -0.75 4.29 4.06 1suwB1 GLU 38 HB2 0.05 0.00 0.06 -0.04 2.09 2.16 1suwB1 GLU 38 HB3 0.04 -0.07 0.11 -0.04 1.99 2.04 1suwB1 GLU 38 HG2 0.01 0.01 0.15 -0.04 2.34 2.46 1suwB1 GLU 38 HG3 0.02 0.35 0.19 -0.04 2.34 2.86 1suwB1 ASN 39 H 0.20 0.62 -0.17 -0.55 8.53 8.63 1suwB1 ASN 39 HA 0.03 0.15 0.66 -0.75 4.76 4.85 1suwB1 ASN 39 HB2 0.03 0.01 0.10 -0.04 2.88 2.98 1suwB1 ASN 39 HB3 -0.07 -0.05 0.17 -0.04 2.79 2.80 1suwB1 ASN 39 HD21 0.05 -0.07 0.03 -0.04 7.03 7.01 1suwB1 ASN 39 HD22 0.10 0.01 0.09 -0.04 7.74 7.89 1suwB1 PHE 40 H 0.23 0.39 -0.50 -0.55 8.34 7.91 1suwB1 PHE 40 HA -0.00 0.16 0.88 -0.75 4.62 4.91 1suwB1 PHE 40 HB2 -0.05 0.15 -0.04 -0.04 3.15 3.16 1suwB1 PHE 40 HB3 -0.08 -0.05 0.13 -0.04 3.06 3.02 1suwB1 PHE 40 HD2 -0.06 -0.04 -0.46 -0.04 7.28 6.69 1suwB1 PHE 40 HE2 0.12 -0.02 -0.32 -0.04 7.38 7.13 1suwB1 PHE 40 HZ 0.29 -0.05 -0.16 -0.04 7.32 7.36 1suwB1 ASP 41 H 0.12 0.58 0.34 -0.55 8.40 8.89 1suwB1 ASP 41 HA 0.18 0.08 0.60 -0.75 4.63 4.74 1suwB1 ASP 41 HB2 0.28 0.06 0.06 -0.04 2.71 3.07 1suwB1 ASP 41 HB3 0.27 -0.00 0.08 -0.04 2.70 3.01 1suwB1 PHE 42 H 0.11 0.17 0.13 -0.55 8.34 8.19 1suwB1 PHE 42 HA 0.10 0.15 0.28 -0.75 4.62 4.40 1suwB1 PHE 42 HB2 0.28 0.14 0.07 -0.04 3.15 3.60 1suwB1 PHE 42 HB3 0.37 0.15 -0.18 -0.04 3.06 3.36 1suwB1 PHE 42 HD2 0.33 0.06 -0.36 -0.04 7.28 7.28 1suwB1 PHE 42 HE2 0.08 0.00 -0.20 -0.04 7.38 7.22 1suwB1 PHE 42 HZ 0.03 -0.01 -0.15 -0.04 7.32 7.16 1suwB1 ILE 43 H 0.28 0.81 0.23 -0.55 8.25 9.02 1suwB1 ILE 43 HA -0.08 0.23 1.05 -0.75 4.18 4.62 1suwB1 ILE 43 HB 0.04 -0.00 0.00 -0.04 1.89 1.88 1suwB1 ILE 43 HG12 -0.22 -0.04 -0.13 -0.04 1.49 1.06 1suwB1 ILE 43 HG13 -0.00 -0.00 -0.34 -0.04 1.21 0.82 1suwB1 ILE 43 HG23 -0.10 -0.05 -0.18 -0.04 0.93 0.57 1suwB1 ILE 43 HD13 -0.09 0.03 -0.14 -0.04 0.88 0.63 1suwB1 VAL 44 H 0.02 0.69 0.35 -0.55 8.24 8.75 1suwB1 VAL 44 HA 0.33 0.24 1.10 -0.75 4.13 5.05 1suwB1 VAL 44 HB 0.10 -0.03 0.14 -0.04 2.12 2.29 1suwB1 VAL 44 HG13 0.20 -0.01 -0.19 -0.04 0.97 0.93 1suwB1 VAL 44 HG23 0.31 0.01 -0.21 -0.04 0.95 1.02 1suwB1 SER 45 H 0.19 0.37 0.08 -0.55 8.46 8.56 1suwB1 SER 45 HA 0.07 0.19 0.73 -0.75 4.49 4.72 1suwB1 SER 45 HB2 0.10 0.08 -0.08 -0.04 3.95 4.00 1suwB1 SER 45 HB3 0.11 -0.13 0.02 -0.04 3.93 3.89 1suwB1 VAL 46 H 0.08 0.65 0.29 -0.55 8.24 8.71 1suwB1 VAL 46 HA 0.05 0.18 1.04 -0.75 4.13 4.64 1suwB1 VAL 46 HB 0.13 0.06 0.26 -0.04 2.12 2.53 1suwB1 VAL 46 HG13 0.05 -0.05 -0.10 -0.04 0.97 0.83 1suwB1 VAL 46 HG23 0.01 0.03 -0.24 -0.04 0.95 0.72 1suwB1 GLY 47 H 0.04 0.66 0.12 -0.55 8.43 8.69 1suwB1 GLY 47 HA2 0.04 0.02 0.45 -0.51 4.01 4.01 1suwB1 GLY 47 HA3 0.03 0.05 0.64 -0.51 4.01 4.22 1suwB1 GLY 48 H 0.01 0.18 0.15 -0.55 8.43 8.23 1suwB1 GLY 48 HA2 -0.02 0.18 0.61 -0.51 4.01 4.27 1suwB1 GLY 48 HA3 -0.02 0.07 0.39 -0.51 4.01 3.95 1suwB1 ASP 49 H -0.05 0.29 0.21 -0.55 8.40 8.30 1suwB1 ASP 49 HA -0.03 0.12 0.41 -0.75 4.63 4.37 1suwB1 ASP 49 HB2 -0.07 0.07 0.13 -0.04 2.71 2.81 1suwB1 ASP 49 HB3 -0.07 0.12 0.04 -0.04 2.70 2.75 1suwB1 GLY 50 H -0.03 0.07 -0.14 -0.55 8.43 7.79 1suwB1 GLY 50 HA2 -0.02 0.16 0.38 -0.51 4.01 4.02 1suwB1 GLY 50 HA3 -0.02 0.12 0.26 -0.51 4.01 3.86 1suwB1 THR 51 H -0.00 -0.06 -0.34 -0.55 8.28 7.33 1suwB1 THR 51 HA -0.00 0.15 0.33 -0.75 4.39 4.12 1suwB1 THR 51 HB 0.02 0.14 0.02 -0.04 4.32 4.46 1suwB1 THR 51 HG23 0.02 0.05 -0.22 -0.04 1.22 1.03 1suwB1 ILE 52 H 0.03 0.28 -0.24 -0.55 8.25 7.76 1suwB1 ILE 52 HA 0.06 0.07 0.40 -0.75 4.18 3.95 1suwB1 ILE 52 HB 0.07 0.04 0.09 -0.04 1.89 2.05 1suwB1 ILE 52 HG12 0.14 0.03 -0.09 -0.04 1.49 1.53 1suwB1 ILE 52 HG13 0.07 -0.02 -0.07 -0.04 1.21 1.15 1suwB1 ILE 52 HG23 0.30 0.03 -0.14 -0.04 0.93 1.08 1suwB1 ILE 52 HD13 0.12 -0.03 -0.23 -0.04 0.88 0.70 1suwB1 LEU 53 H 0.02 0.47 -0.16 -0.55 8.37 8.15 1suwB1 LEU 53 HA 0.04 0.02 0.47 -0.75 4.35 4.13 1suwB1 LEU 53 HB2 0.00 0.10 0.21 -0.04 1.64 1.91 1suwB1 LEU 53 HB3 0.01 0.05 0.05 -0.04 1.64 1.71 1suwB1 LEU 53 HG 0.00 0.06 0.00 -0.04 1.64 1.67 1suwB1 LEU 53 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1suwB1 LEU 53 HD23 0.03 -0.02 0.05 -0.04 0.89 0.91 1suwB1 ARG 54 H 0.01 0.41 -0.22 -0.55 8.46 8.10 1suwB1 ARG 54 HA -0.00 0.07 0.46 -0.75 4.34 4.12 1suwB1 ARG 54 HB2 -0.01 0.07 0.16 -0.04 1.90 2.08 1suwB1 ARG 54 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 1suwB1 ARG 54 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 1suwB1 ARG 54 HG3 -0.01 0.01 0.02 -0.04 1.67 1.66 1suwB1 ARG 54 HD2 -0.01 -0.10 -0.12 -0.04 3.22 2.95 1suwB1 ARG 54 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 1suwB1 ILE 55 H 0.00 0.32 -0.22 -0.55 8.25 7.79 1suwB1 ILE 55 HA -0.04 0.00 0.45 -0.75 4.18 3.84 1suwB1 ILE 55 HB -0.00 0.04 0.13 -0.04 1.89 2.01 1suwB1 ILE 55 HG12 -0.06 -0.05 -0.05 -0.04 1.49 1.29 1suwB1 ILE 55 HG13 -0.01 0.21 0.00 -0.04 1.21 1.37 1suwB1 ILE 55 HG23 -0.07 0.00 -0.22 -0.04 0.93 0.61 1suwB1 ILE 55 HD13 -0.01 -0.03 -0.14 -0.04 0.88 0.65 1suwB1 LEU 56 H 0.00 0.50 -0.09 -0.55 8.37 8.23 1suwB1 LEU 56 HA -0.03 0.08 0.31 -0.75 4.35 3.96 1suwB1 LEU 56 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 1suwB1 LEU 56 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 1suwB1 LEU 56 HG 0.04 0.19 0.08 -0.04 1.64 1.91 1suwB1 LEU 56 HD13 0.14 -0.04 -0.04 -0.04 0.93 0.95 1suwB1 LEU 56 HD23 -0.13 0.01 -0.02 -0.04 0.89 0.71 1suwB1 GLN 57 H -0.01 0.20 -0.63 -0.55 8.47 7.49 1suwB1 GLN 57 HA -0.01 0.06 0.43 -0.75 4.36 4.09 1suwB1 GLN 57 HB2 -0.01 0.21 0.10 -0.04 2.15 2.41 1suwB1 GLN 57 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.89 1suwB1 GLN 57 HG2 0.01 0.09 0.09 -0.04 2.40 2.54 1suwB1 GLN 57 HG3 0.00 -0.09 0.04 -0.04 2.39 2.30 1suwB1 GLN 57 HE21 0.01 -0.07 0.05 -0.04 6.97 6.92 1suwB1 GLN 57 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 1suwB1 LYS 58 H -0.03 0.47 -0.43 -0.55 8.42 7.88 1suwB1 LYS 58 HA -0.03 0.16 0.79 -0.75 4.32 4.50 1suwB1 LYS 58 HB2 -0.03 0.08 -0.08 -0.04 1.87 1.80 1suwB1 LYS 58 HB3 -0.02 -0.17 -0.11 -0.04 1.79 1.46 1suwB1 LYS 58 HG2 -0.01 0.04 -0.16 -0.04 1.46 1.29 1suwB1 LYS 58 HG3 -0.02 0.08 -0.20 -0.04 1.46 1.28 1suwB1 LYS 58 HD2 -0.01 -0.12 -0.61 -0.04 1.69 0.91 1suwB1 LYS 58 HD3 0.00 -0.30 -0.21 -0.04 1.68 1.13 1suwB1 LYS 58 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.86 1suwB1 LYS 58 HE3 0.01 0.11 -0.09 -0.04 2.99 2.98 1suwB1 LEU 59 H -0.03 0.52 -0.38 -0.55 8.37 7.93 1suwB1 LEU 59 HA -0.03 0.08 0.98 -0.75 4.35 4.62 1suwB1 LEU 59 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.59 1suwB1 LEU 59 HB3 -0.02 0.24 -0.14 -0.04 1.64 1.67 1suwB1 LEU 59 HG -0.05 0.03 -0.35 -0.04 1.64 1.23 1suwB1 LEU 59 HD13 -0.07 -0.04 -0.16 -0.04 0.93 0.62 1suwB1 LEU 59 HD23 -0.04 0.04 -0.16 -0.04 0.89 0.69 1suwB1 LYS 60 H -0.05 0.07 0.10 -0.55 8.42 7.98 1suwB1 LYS 60 HA -0.25 0.13 0.61 -0.75 4.32 4.05 1suwB1 LYS 60 HB2 -0.18 -0.00 0.11 -0.04 1.87 1.76 1suwB1 LYS 60 HB3 -0.13 -0.15 0.20 -0.04 1.79 1.67 1suwB1 LYS 60 HG2 -0.50 -0.05 0.01 -0.04 1.46 0.87 1suwB1 LYS 60 HG3 -1.63 -0.01 -0.04 -0.04 1.46 -0.27 1suwB1 LYS 60 HD2 -0.48 0.09 0.02 -0.04 1.69 1.28 1suwB1 LYS 60 HD3 -0.29 -0.01 -0.00 -0.04 1.68 1.34 1suwB1 LYS 60 HE2 -0.43 -0.06 -0.01 -0.04 2.99 2.45 1suwB1 LYS 60 HE3 -0.92 -0.05 -0.02 -0.04 2.99 1.96 1suwB1 ARG 61 H 0.04 0.00 0.15 -0.55 8.46 8.10 1suwB1 ARG 61 HA 0.23 0.09 0.48 -0.75 4.34 4.38 1suwB1 ARG 61 HB2 0.07 0.01 0.05 -0.04 1.90 1.99 1suwB1 ARG 61 HB3 0.09 0.04 0.02 -0.04 1.80 1.91 1suwB1 ARG 61 HG2 0.20 0.03 0.01 -0.04 1.67 1.87 1suwB1 ARG 61 HG3 0.14 -0.10 0.07 -0.04 1.67 1.74 1suwB1 ARG 61 HD2 0.07 -0.03 0.03 -0.04 3.22 3.24 1suwB1 ARG 61 HD3 0.06 0.08 0.01 -0.04 3.22 3.33 1suwB1 CYS 62 H 0.04 0.14 0.03 -0.55 8.50 8.17 1suwB1 CYS 62 HA -0.01 0.26 1.06 -0.75 4.58 5.13 1suwB1 CYS 62 HB2 -0.02 0.13 -0.25 -0.04 2.97 2.79 1suwB1 CYS 62 HB3 -0.04 0.03 0.09 -0.04 2.97 3.00 1suwB1 PRO 63 HA 0.02 0.10 0.44 -0.51 4.44 4.49 1suwB1 PRO 63 HB2 0.12 -0.02 -0.33 -0.04 2.28 2.01 1suwB1 PRO 63 HB3 0.09 0.18 0.01 -0.04 2.02 2.25 1suwB1 PRO 63 HG2 0.01 -0.12 -0.10 -0.04 2.03 1.78 1suwB1 PRO 63 HG3 0.06 0.19 -0.04 -0.04 2.03 2.20 1suwB1 PRO 63 HD2 -0.01 0.04 0.11 -0.04 3.68 3.78 1suwB1 PRO 63 HD3 0.03 0.14 -0.01 -0.04 3.65 3.78 1suwB1 PRO 64 HA -0.34 0.03 0.15 -0.51 4.44 3.77 1suwB1 PRO 64 HB2 -0.74 -0.03 0.06 -0.04 2.28 1.52 1suwB1 PRO 64 HB3 -1.50 -0.03 -0.13 -0.04 2.02 0.32 1suwB1 PRO 64 HG2 -0.16 0.08 0.07 -0.04 2.03 1.97 1suwB1 PRO 64 HG3 -0.27 -0.01 0.03 -0.04 2.03 1.74 1suwB1 PRO 64 HD2 0.11 0.45 0.28 -0.04 3.68 4.48 1suwB1 PRO 64 HD3 0.00 0.09 0.24 -0.04 3.65 3.94 1suwB1 ILE 65 H -0.20 0.38 0.44 -0.55 8.25 8.32 1suwB1 ILE 65 HA 0.19 0.24 1.05 -0.75 4.18 4.92 1suwB1 ILE 65 HB -0.23 0.01 0.17 -0.04 1.89 1.79 1suwB1 ILE 65 HG12 -0.02 -0.08 -0.07 -0.04 1.49 1.27 1suwB1 ILE 65 HG13 -0.16 0.40 -0.04 -0.04 1.21 1.36 1suwB1 ILE 65 HG23 0.23 -0.08 -0.22 -0.04 0.93 0.81 1suwB1 ILE 65 HD13 -0.21 -0.05 -0.07 -0.04 0.88 0.52 1suwB1 PHE 66 H 0.44 0.60 0.30 -0.55 8.34 9.13 1suwB1 PHE 66 HA 0.06 0.10 0.93 -0.75 4.62 4.96 1suwB1 PHE 66 HB2 -0.06 0.08 -0.07 -0.04 3.15 3.06 1suwB1 PHE 66 HB3 0.14 0.04 0.20 -0.04 3.06 3.41 1suwB1 PHE 66 HD2 -0.32 -0.01 -0.12 -0.04 7.28 6.80 1suwB1 PHE 66 HE2 -0.05 -0.01 -0.20 -0.04 7.38 7.09 1suwB1 PHE 66 HZ 0.04 -0.07 -0.22 -0.04 7.32 7.03 1suwB1 GLY 67 H 0.44 0.22 0.12 -0.55 8.43 8.66 1suwB1 GLY 67 HA2 0.11 0.16 0.76 -0.51 4.01 4.53 1suwB1 GLY 67 HA3 0.07 -0.01 0.25 -0.51 4.01 3.81 1suwB1 ILE 68 H 0.04 0.63 0.24 -0.55 8.25 8.61 1suwB1 ILE 68 HA -0.01 0.24 0.89 -0.75 4.18 4.55 1suwB1 ILE 68 HB 0.01 -0.04 0.18 -0.04 1.89 2.01 1suwB1 ILE 68 HG12 0.26 0.00 -0.24 -0.04 1.49 1.48 1suwB1 ILE 68 HG13 0.21 0.11 -0.30 -0.04 1.21 1.19 1suwB1 ILE 68 HG23 -0.03 -0.01 -0.32 -0.04 0.93 0.52 1suwB1 ILE 68 HD13 -0.11 -0.01 -0.16 -0.04 0.88 0.56 1suwB1 ASN 69 H -0.02 0.69 0.22 -0.55 8.53 8.87 1suwB1 ASN 69 HA -0.01 0.16 0.77 -0.75 4.76 4.93 1suwB1 ASN 69 HB2 -0.05 -0.12 -0.09 -0.04 2.88 2.58 1suwB1 ASN 69 HB3 -0.04 0.11 -0.01 -0.04 2.79 2.81 1suwB1 ASN 69 HD21 -0.03 -0.01 -1.05 -0.04 7.03 5.91 1suwB1 ASN 69 HD22 -0.04 0.06 -0.36 -0.04 7.74 7.36 1suwB1 THR 70 H 0.02 0.63 0.40 -0.55 8.28 8.78 1suwB1 THR 70 HA 0.04 0.15 0.82 -0.75 4.39 4.65 1suwB1 THR 70 HB 0.13 0.01 0.16 -0.04 4.32 4.58 1suwB1 THR 70 HG23 0.10 -0.01 -0.05 -0.04 1.22 1.22 1suwB1 GLY 71 H -0.00 -0.04 -0.08 -0.55 8.43 7.77 1suwB1 GLY 71 HA2 0.00 0.19 0.59 -0.51 4.01 4.28 1suwB1 GLY 71 HA3 -0.01 -0.11 0.36 -0.51 4.01 3.74 1suwB1 ARG 72 H -0.03 0.03 0.14 -0.55 8.46 8.05 1suwB1 ARG 72 HA -0.02 0.24 0.75 -0.75 4.34 4.56 1suwB1 ARG 72 HB2 -0.03 -0.10 0.17 -0.04 1.90 1.90 1suwB1 ARG 72 HB3 -0.03 0.11 -0.02 -0.04 1.80 1.82 1suwB1 ARG 72 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 1suwB1 ARG 72 HG3 -0.02 -0.08 -0.00 -0.04 1.67 1.54 1suwB1 ARG 72 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1suwB1 ARG 72 HD3 -0.02 0.08 0.00 -0.04 3.22 3.24 1suwB1 VAL 73 H -0.05 0.08 0.15 -0.55 8.24 7.86 1suwB1 VAL 73 HA -0.06 0.26 0.85 -0.75 4.13 4.43 1suwB1 VAL 73 HB -0.09 -0.09 0.01 -0.04 2.12 1.91 1suwB1 VAL 73 HG13 -0.11 0.04 -0.11 -0.04 0.97 0.75 1suwB1 VAL 73 HG23 -0.06 0.04 -0.30 -0.04 0.95 0.58 1suwB1 GLY 74 H -0.09 0.36 -0.05 -0.55 8.43 8.10 1suwB1 GLY 74 HA2 -0.10 0.04 0.86 -0.51 4.01 4.30 1suwB1 GLY 74 HA3 -0.09 -0.02 0.25 -0.51 4.01 3.64 1suwB1 LEU 75 H -0.15 0.17 0.04 -0.55 8.37 7.88 1suwB1 LEU 75 HA -0.20 0.20 0.48 -0.75 4.35 4.08 1suwB1 LEU 75 HB2 -0.20 -0.06 0.05 -0.04 1.64 1.39 1suwB1 LEU 75 HB3 -0.24 0.10 0.05 -0.04 1.64 1.50 1suwB1 LEU 75 HG -0.20 0.06 -0.05 -0.04 1.64 1.41 1suwB1 LEU 75 HD13 -0.17 -0.03 -0.14 -0.04 0.93 0.54 1suwB1 LEU 75 HD23 -0.21 0.03 -0.04 -0.04 0.89 0.63 1suwB1 LEU 76 H -0.19 -0.16 -0.26 -0.55 8.37 7.21 1suwB1 LEU 76 HA -0.46 0.31 0.75 -0.75 4.35 4.20 1suwB1 LEU 76 HB2 -0.14 -0.15 -0.06 -0.04 1.64 1.25 1suwB1 LEU 76 HB3 -0.31 0.09 0.03 -0.04 1.64 1.40 1suwB1 LEU 76 HG -0.21 -0.11 -0.14 -0.04 1.64 1.13 1suwB1 LEU 76 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.78 1suwB1 LEU 76 HD23 -0.36 0.06 -0.10 -0.04 0.89 0.44 1suwB1 THR 77 H -0.20 0.01 -0.40 -0.55 8.28 7.15 1suwB1 THR 77 HA -0.16 0.11 0.64 -0.75 4.39 4.21 1suwB1 THR 77 HB -0.10 0.05 -0.22 -0.04 4.32 4.01 1suwB1 THR 77 HG23 -0.05 -0.06 -0.39 -0.04 1.22 0.68 1suwB1 HIS 78 H -0.18 0.53 0.26 -0.55 8.41 8.47 1suwB1 HIS 78 HA -0.14 0.17 0.80 -0.75 4.63 4.71 1suwB1 HIS 78 HB2 -1.05 0.08 0.09 -0.04 3.26 2.34 1suwB1 HIS 78 HB3 -0.28 -0.01 0.01 -0.04 3.20 2.88 1suwB1 HIS 78 HD2 0.02 -0.04 -0.09 -0.04 6.97 6.81 1suwB1 HIS 78 HE1 0.30 0.12 0.16 -0.04 7.75 8.29 1suwB1 ALA 79 H -0.10 0.29 0.27 -0.55 8.40 8.31 1suwB1 ALA 79 HA 0.01 0.15 0.47 -0.75 4.34 4.22 1suwB1 ALA 79 HB3 0.14 0.01 -0.16 -0.04 1.41 1.35 1suwB1 SER 80 H 0.05 0.11 0.10 -0.55 8.46 8.17 1suwB1 SER 80 HA 0.01 0.33 0.88 -0.75 4.49 4.95 1suwB1 SER 80 HB2 -0.00 0.18 0.19 -0.04 3.95 4.27 1suwB1 SER 80 HB3 -0.00 0.06 0.01 -0.04 3.93 3.95 1suwB1 PRO 81 HA 0.04 0.05 0.40 -0.51 4.44 4.41 1suwB1 PRO 81 HB2 -0.24 0.07 0.05 -0.04 2.28 2.11 1suwB1 PRO 81 HB3 -0.99 0.02 0.08 -0.04 2.02 1.09 1suwB1 PRO 81 HG2 -0.20 0.10 0.09 -0.04 2.03 1.97 1suwB1 PRO 81 HG3 -0.34 -0.02 -0.00 -0.04 2.03 1.62 1suwB1 PRO 81 HD2 -0.04 0.14 0.23 -0.04 3.68 3.97 1suwB1 PRO 81 HD3 -0.04 0.45 0.20 -0.04 3.65 4.23 1suwB1 GLU 82 H 0.01 0.11 -0.34 -0.55 8.60 7.82 1suwB1 GLU 82 HA 0.01 0.13 0.40 -0.75 4.29 4.08 1suwB1 GLU 82 HB2 0.01 -0.03 0.00 -0.04 2.09 2.03 1suwB1 GLU 82 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 1suwB1 GLU 82 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1suwB1 GLU 82 HG3 0.01 0.06 0.02 -0.04 2.34 2.38 1suwB1 ASN 83 H 0.07 0.34 -0.30 -0.55 8.53 8.10 1suwB1 ASN 83 HA -0.07 0.17 0.70 -0.75 4.76 4.80 1suwB1 ASN 83 HB2 -0.00 -0.01 0.15 -0.04 2.88 2.98 1suwB1 ASN 83 HB3 0.00 0.11 -0.25 -0.04 2.79 2.62 1suwB1 ASN 83 HD21 0.03 0.06 0.02 -0.04 7.03 7.11 1suwB1 ASN 83 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1suwB1 PHE 84 H 0.20 0.32 0.00 -0.55 8.34 8.31 1suwB1 PHE 84 HA 0.17 0.06 0.31 -0.75 4.62 4.41 1suwB1 PHE 84 HB2 0.24 0.04 -0.07 -0.04 3.15 3.32 1suwB1 PHE 84 HB3 0.07 0.10 -0.07 -0.04 3.06 3.12 1suwB1 PHE 84 HD2 0.01 0.07 -0.14 -0.04 7.28 7.18 1suwB1 PHE 84 HE2 0.00 0.04 -0.08 -0.04 7.38 7.31 1suwB1 PHE 84 HZ 0.02 0.04 -0.39 -0.04 7.32 6.95 1suwB1 GLU 85 H -0.93 0.12 -0.28 -0.55 8.60 6.96 1suwB1 GLU 85 HA -0.45 0.11 0.30 -0.75 4.29 3.50 1suwB1 GLU 85 HB2 -0.32 -0.10 0.08 -0.04 2.09 1.70 1suwB1 GLU 85 HB3 -0.29 0.09 -0.02 -0.04 1.99 1.73 1suwB1 GLU 85 HG2 -1.65 -0.02 -0.03 -0.04 2.34 0.61 1suwB1 GLU 85 HG3 -0.76 0.02 -0.01 -0.04 2.34 1.55 1suwB1 VAL 86 H -0.16 0.13 -0.08 -0.55 8.24 7.58 1suwB1 VAL 86 HA -0.07 0.07 0.35 -0.75 4.13 3.72 1suwB1 VAL 86 HB -0.03 0.05 0.07 -0.04 2.12 2.17 1suwB1 VAL 86 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 1suwB1 VAL 86 HG23 -0.07 -0.00 0.07 -0.04 0.95 0.91 1suwB1 GLU 87 H 0.02 0.29 -0.37 -0.55 8.60 8.00 1suwB1 GLU 87 HA 0.05 0.04 0.46 -0.75 4.29 4.08 1suwB1 GLU 87 HB2 0.29 0.03 0.01 -0.04 2.09 2.39 1suwB1 GLU 87 HB3 0.26 -0.01 -0.03 -0.04 1.99 2.18 1suwB1 GLU 87 HG2 0.06 0.07 0.04 -0.04 2.34 2.48 1suwB1 GLU 87 HG3 0.10 0.02 -0.02 -0.04 2.34 2.40 1suwB1 LEU 88 H -0.02 0.69 -0.07 -0.55 8.37 8.42 1suwB1 LEU 88 HA -1.03 -0.01 0.41 -0.75 4.35 2.97 1suwB1 LEU 88 HB2 -0.03 0.26 0.11 -0.04 1.64 1.95 1suwB1 LEU 88 HB3 -0.15 0.01 0.01 -0.04 1.64 1.48 1suwB1 LEU 88 HG -0.95 -0.05 -0.06 -0.04 1.64 0.54 1suwB1 LEU 88 HD13 0.15 -0.02 -0.15 -0.04 0.93 0.86 1suwB1 LEU 88 HD23 -0.41 0.00 -0.11 -0.04 0.89 0.33 1suwB1 LYS 89 H -0.13 0.60 -0.06 -0.55 8.42 8.27 1suwB1 LYS 89 HA -0.11 0.07 0.34 -0.75 4.32 3.86 1suwB1 LYS 89 HB2 -0.08 0.00 0.05 -0.04 1.87 1.80 1suwB1 LYS 89 HB3 -0.07 0.04 0.09 -0.04 1.79 1.81 1suwB1 LYS 89 HG2 -0.04 -0.01 -0.11 -0.04 1.46 1.25 1suwB1 LYS 89 HG3 -0.04 0.04 -0.02 -0.04 1.46 1.40 1suwB1 LYS 89 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 1suwB1 LYS 89 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 1suwB1 LYS 89 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.81 1suwB1 LYS 89 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1suwB1 LYS 90 H -0.07 0.48 -0.11 -0.55 8.42 8.17 1suwB1 LYS 90 HA -0.04 -0.00 0.37 -0.75 4.32 3.90 1suwB1 LYS 90 HB2 -0.01 0.07 0.18 -0.04 1.87 2.06 1suwB1 LYS 90 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.72 1suwB1 LYS 90 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1suwB1 LYS 90 HG3 -0.02 0.23 0.13 -0.04 1.46 1.76 1suwB1 LYS 90 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1suwB1 LYS 90 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1suwB1 LYS 90 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1suwB1 LYS 90 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1suwB1 ALA 91 H -0.18 0.55 -0.22 -0.55 8.40 8.01 1suwB1 ALA 91 HA -0.14 -0.05 0.44 -0.75 4.34 3.83 1suwB1 ALA 91 HB3 -0.68 0.01 0.11 -0.04 1.41 0.81 1suwB1 VAL 92 H -0.43 0.68 -0.01 -0.55 8.24 7.93 1suwB1 VAL 92 HA -0.20 0.03 0.36 -0.75 4.13 3.57 1suwB1 VAL 92 HB -0.43 -0.06 0.04 -0.04 2.12 1.63 1suwB1 VAL 92 HG13 -0.12 0.04 0.06 -0.04 0.97 0.92 1suwB1 VAL 92 HG23 0.04 0.00 -0.09 -0.04 0.95 0.87 1suwB1 GLU 93 H -0.06 0.58 -0.15 -0.55 8.60 8.43 1suwB1 GLU 93 HA 0.04 0.09 0.50 -0.75 4.29 4.16 1suwB1 GLU 93 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 1suwB1 GLU 93 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 1suwB1 GLU 93 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.28 1suwB1 GLU 93 HG3 -0.04 0.33 0.09 -0.04 2.34 2.68 1suwB1 LYS 94 H 0.02 0.55 0.10 -0.55 8.42 8.53 1suwB1 LYS 94 HA 0.06 0.01 0.47 -0.75 4.32 4.11 1suwB1 LYS 94 HB2 0.04 0.06 0.15 -0.04 1.87 2.08 1suwB1 LYS 94 HB3 0.06 -0.09 0.04 -0.04 1.79 1.76 1suwB1 LYS 94 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 1suwB1 LYS 94 HG3 0.02 0.03 0.14 -0.04 1.46 1.60 1suwB1 LYS 94 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 1suwB1 LYS 94 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1suwB1 LYS 94 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 1suwB1 LYS 94 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 1suwB1 PHE 95 H 0.12 0.47 -0.20 -0.55 8.34 8.18 1suwB1 PHE 95 HA 0.22 0.13 0.33 -0.75 4.62 4.54 1suwB1 PHE 95 HB2 0.04 0.17 -0.33 -0.04 3.15 2.99 1suwB1 PHE 95 HB3 0.05 -0.04 0.17 -0.04 3.06 3.19 1suwB1 PHE 95 HD2 0.02 0.13 0.10 -0.04 7.28 7.50 1suwB1 PHE 95 HE2 -0.01 -0.04 -0.02 -0.04 7.38 7.27 1suwB1 PHE 95 HZ 0.21 0.11 -0.06 -0.04 7.32 7.54 1suwB1 GLU 96 H 0.12 0.06 -0.06 -0.55 8.60 8.17 1suwB1 GLU 96 HA 0.08 0.17 0.80 -0.75 4.29 4.59 1suwB1 GLU 96 HB2 0.08 -0.10 0.09 -0.04 2.09 2.13 1suwB1 GLU 96 HB3 0.06 0.01 0.03 -0.04 1.99 2.04 1suwB1 GLU 96 HG2 0.07 0.14 -0.09 -0.04 2.34 2.42 1suwB1 GLU 96 HG3 0.08 -0.03 -0.16 -0.04 2.34 2.18 1suwB1 VAL 97 H 0.02 0.19 0.21 -0.55 8.24 8.11 1suwB1 VAL 97 HA -0.07 0.17 1.12 -0.75 4.13 4.59 1suwB1 VAL 97 HB -0.04 -0.01 0.09 -0.04 2.12 2.11 1suwB1 VAL 97 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.66 1suwB1 VAL 97 HG23 -0.32 0.03 -0.17 -0.04 0.95 0.45 1suwB1 GLU 98 H 0.01 0.80 0.27 -0.55 8.60 9.13 1suwB1 GLU 98 HA -0.05 0.11 0.82 -0.75 4.29 4.41 1suwB1 GLU 98 HB2 0.12 -0.10 -0.27 -0.04 2.09 1.80 1suwB1 GLU 98 HB3 0.16 0.01 -0.14 -0.04 1.99 1.98 1suwB1 GLU 98 HG2 -0.19 0.05 -0.10 -0.04 2.34 2.06 1suwB1 GLU 98 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 1suwB1 ARG 99 H -0.24 0.16 0.17 -0.55 8.46 8.00 1suwB1 ARG 99 HA -0.10 0.35 1.21 -0.75 4.34 5.05 1suwB1 ARG 99 HB2 -0.11 -0.06 0.04 -0.04 1.90 1.73 1suwB1 ARG 99 HB3 -0.07 0.03 -0.05 -0.04 1.80 1.67 1suwB1 ARG 99 HG2 -0.06 0.13 -0.17 -0.04 1.67 1.53 1suwB1 ARG 99 HG3 -0.07 -0.10 -0.37 -0.04 1.67 1.09 1suwB1 ARG 99 HD2 -0.05 -0.05 -0.07 -0.04 3.22 3.01 1suwB1 ARG 99 HD3 -0.05 0.02 -0.09 -0.04 3.22 3.07 1suwB1 PHE 100 H 0.12 0.54 0.26 -0.55 8.34 8.70 1suwB1 PHE 100 HA 0.04 0.18 0.88 -0.75 4.62 4.97 1suwB1 PHE 100 HB2 0.14 -0.05 0.10 -0.04 3.15 3.29 1suwB1 PHE 100 HB3 0.02 0.01 0.07 -0.04 3.06 3.13 1suwB1 PHE 100 HD2 0.11 0.04 -0.04 -0.04 7.28 7.35 1suwB1 PHE 100 HE2 -0.22 -0.01 -0.19 -0.04 7.38 6.92 1suwB1 PHE 100 HZ -0.20 -0.07 -0.10 -0.04 7.32 6.91 1suwB1 PRO 101 HA 0.06 0.05 0.39 -0.51 4.44 4.43 1suwB1 PRO 101 HB2 -0.00 -0.03 -0.01 -0.04 2.28 2.19 1suwB1 PRO 101 HB3 0.01 0.10 0.08 -0.04 2.02 2.17 1suwB1 PRO 101 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 1suwB1 PRO 101 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1suwB1 PRO 101 HD2 0.12 0.04 0.21 -0.04 3.68 4.01 1suwB1 PRO 101 HD3 0.11 0.19 0.25 -0.04 3.65 4.16 1suwB1 ARG 102 H 0.07 0.22 0.13 -0.55 8.46 8.33 1suwB1 ARG 102 HA 0.08 0.24 0.91 -0.75 4.34 4.82 1suwB1 ARG 102 HB2 0.10 0.15 0.01 -0.04 1.90 2.12 1suwB1 ARG 102 HB3 0.08 -0.08 -0.08 -0.04 1.80 1.68 1suwB1 ARG 102 HG2 0.09 -0.16 -0.23 -0.04 1.67 1.33 1suwB1 ARG 102 HG3 0.11 -0.02 -0.29 -0.04 1.67 1.42 1suwB1 ARG 102 HD2 0.07 -0.12 -0.31 -0.04 3.22 2.81 1suwB1 ARG 102 HD3 0.10 0.67 0.01 -0.04 3.22 3.95 1suwB1 VAL 103 H 0.09 0.66 0.34 -0.55 8.24 8.77 1suwB1 VAL 103 HA 0.11 0.19 0.98 -0.75 4.13 4.66 1suwB1 VAL 103 HB 0.16 -0.03 -0.03 -0.04 2.12 2.17 1suwB1 VAL 103 HG13 0.17 -0.00 -0.19 -0.04 0.97 0.91 1suwB1 VAL 103 HG23 0.27 0.00 -0.31 -0.04 0.95 0.87 1suwB1 SER 104 H 0.09 0.48 0.31 -0.55 8.46 8.80 1suwB1 SER 104 HA 0.04 0.12 0.72 -0.75 4.49 4.61 1suwB1 SER 104 HB2 0.02 0.19 0.12 -0.04 3.95 4.24 1suwB1 SER 104 HB3 0.05 0.07 -0.02 -0.04 3.93 3.98 1suwB1 CYS 105 H -0.01 0.28 0.14 -0.55 8.50 8.37 1suwB1 CYS 105 HA -0.02 0.40 1.21 -0.75 4.58 5.41 1suwB1 CYS 105 HB2 -0.10 -0.03 0.02 -0.04 2.97 2.82 1suwB1 CYS 105 HB3 -0.05 -0.02 -0.10 -0.04 2.97 2.76 1suwB1 SER 106 H -0.05 0.43 0.32 -0.55 8.46 8.61 1suwB1 SER 106 HA -0.02 0.12 0.32 -0.75 4.49 4.16 1suwB1 SER 106 HB2 -0.02 0.07 0.08 -0.04 3.95 4.04 1suwB1 SER 106 HB3 -0.02 0.03 0.19 -0.04 3.93 4.08 1suwB1 ALA 107 H -0.12 -0.01 -0.16 -0.55 8.40 7.57 1suwB1 ALA 107 HA -0.04 0.07 0.35 -0.75 4.34 3.97 1suwB1 ALA 107 HB3 -0.16 -0.00 -0.02 -0.04 1.41 1.18 1suwB1 MET 108 H -0.05 0.23 -0.53 -0.55 8.47 7.58 1suwB1 MET 108 HA -0.01 0.18 0.81 -0.75 4.52 4.74 1suwB1 MET 108 HB2 -0.02 -0.05 0.07 -0.04 2.15 2.11 1suwB1 MET 108 HB3 -0.01 -0.05 0.03 -0.04 2.03 1.95 1suwB1 MET 108 HG2 -0.01 0.13 -0.18 -0.04 2.63 2.53 1suwB1 MET 108 HG3 -0.03 -0.11 -0.46 -0.04 2.56 1.91 1suwB1 MET 108 HE3 -0.01 -0.01 -0.23 -0.04 2.10 1.81 1suwB1 PRO 109 HA -0.00 0.10 0.39 -0.51 4.44 4.42 1suwB1 PRO 109 HB2 -0.01 -0.05 0.08 -0.04 2.28 2.26 1suwB1 PRO 109 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1suwB1 PRO 109 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.04 1suwB1 PRO 109 HG3 -0.01 0.14 0.09 -0.04 2.03 2.21 1suwB1 PRO 109 HD2 -0.01 0.02 0.13 -0.04 3.68 3.78 1suwB1 PRO 109 HD3 -0.01 0.31 -0.31 -0.04 3.65 3.59 1suwB1 ASP 110 H -0.02 0.07 -0.08 -0.55 8.40 7.82 1suwB1 ASP 110 HA -0.05 0.15 0.54 -0.75 4.63 4.52 1suwB1 ASP 110 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.64 1suwB1 ASP 110 HB3 -0.04 0.04 0.06 -0.04 2.70 2.71 1suwB1 VAL 111 H -0.02 0.15 -0.37 -0.55 8.24 7.46 1suwB1 VAL 111 HA -0.02 0.18 0.73 -0.75 4.13 4.26 1suwB1 VAL 111 HB -0.00 -0.00 0.03 -0.04 2.12 2.10 1suwB1 VAL 111 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.84 1suwB1 VAL 111 HG23 -0.00 0.07 -0.03 -0.04 0.95 0.94 1suwB1 LEU 112 H -0.01 0.24 0.23 -0.55 8.37 8.29 1suwB1 LEU 112 HA 0.03 0.35 0.93 -0.75 4.35 4.91 1suwB1 LEU 112 HB2 0.01 0.06 0.05 -0.04 1.64 1.72 1suwB1 LEU 112 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 1suwB1 LEU 112 HG -0.04 0.04 -0.30 -0.04 1.64 1.29 1suwB1 LEU 112 HD13 -0.04 0.05 0.03 -0.04 0.93 0.94 1suwB1 LEU 112 HD23 0.06 0.01 -0.14 -0.04 0.89 0.77 1suwB1 ALA 113 H 0.06 0.69 0.31 -0.55 8.40 8.91 1suwB1 ALA 113 HA 0.04 0.15 0.92 -0.75 4.34 4.70 1suwB1 ALA 113 HB3 0.05 -0.05 -0.07 -0.04 1.41 1.30 1suwB1 LEU 114 H 0.05 0.11 0.16 -0.55 8.37 8.14 1suwB1 LEU 114 HA 0.08 0.31 0.79 -0.75 4.35 4.77 1suwB1 LEU 114 HB2 0.08 0.07 0.08 -0.04 1.64 1.83 1suwB1 LEU 114 HB3 0.06 -0.10 0.04 -0.04 1.64 1.60 1suwB1 LEU 114 HG 0.18 0.09 -0.01 -0.04 1.64 1.86 1suwB1 LEU 114 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.96 1suwB1 LEU 114 HD23 0.08 0.03 0.02 -0.04 0.89 0.98 1suwB1 ASN 115 H 0.04 -0.01 0.12 -0.55 8.53 8.13 1suwB1 ASN 115 HA 0.02 0.10 0.60 -0.75 4.76 4.72 1suwB1 ASN 115 HB2 0.03 -0.06 0.22 -0.04 2.88 3.03 1suwB1 ASN 115 HB3 0.04 -0.01 0.03 -0.04 2.79 2.81 1suwB1 ASN 115 HD21 -0.03 0.00 -0.04 -0.04 7.03 6.92 1suwB1 ASN 115 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1suwB1 GLU 116 H 0.06 0.06 0.18 -0.55 8.60 8.35 1suwB1 GLU 116 HA 0.10 0.22 0.49 -0.75 4.29 4.35 1suwB1 GLU 116 HB2 0.07 0.21 -0.16 -0.04 2.09 2.17 1suwB1 GLU 116 HB3 0.08 0.03 -0.37 -0.04 1.99 1.68 1suwB1 GLU 116 HG2 0.09 0.04 -0.57 -0.04 2.34 1.86 1suwB1 GLU 116 HG3 0.09 0.01 -0.26 -0.04 2.34 2.14 1suwB1 ILE 117 H 0.06 0.74 0.30 -0.55 8.25 8.80 1suwB1 ILE 117 HA 0.03 0.27 0.97 -0.75 4.18 4.70 1suwB1 ILE 117 HB 0.01 0.03 0.14 -0.04 1.89 2.02 1suwB1 ILE 117 HG12 0.07 -0.06 -0.23 -0.04 1.49 1.23 1suwB1 ILE 117 HG13 0.02 0.01 -0.20 -0.04 1.21 0.99 1suwB1 ILE 117 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 1suwB1 ILE 117 HD13 0.02 0.02 -0.14 -0.04 0.88 0.74 1suwB1 ALA 118 H 0.04 0.64 0.32 -0.55 8.40 8.86 1suwB1 ALA 118 HA 0.01 0.28 1.13 -0.75 4.34 5.00 1suwB1 ALA 118 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.26 1suwB1 VAL 119 H 0.05 0.67 0.26 -0.55 8.24 8.67 1suwB1 VAL 119 HA 0.11 0.33 1.01 -0.75 4.13 4.83 1suwB1 VAL 119 HB 0.13 0.02 0.18 -0.04 2.12 2.41 1suwB1 VAL 119 HG13 0.22 -0.01 -0.25 -0.04 0.97 0.89 1suwB1 VAL 119 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.75 1suwB1 LEU 120 H 0.10 0.62 0.28 -0.55 8.37 8.82 1suwB1 LEU 120 HA 0.04 0.22 1.08 -0.75 4.35 4.93 1suwB1 LEU 120 HB2 0.06 0.06 -0.13 -0.04 1.64 1.60 1suwB1 LEU 120 HB3 0.05 0.08 0.07 -0.04 1.64 1.80 1suwB1 LEU 120 HG 0.08 0.01 -0.31 -0.04 1.64 1.38 1suwB1 LEU 120 HD13 0.15 -0.01 -0.16 -0.04 0.93 0.87 1suwB1 LEU 120 HD23 -0.01 0.02 -0.57 -0.04 0.89 0.29 1suwB1 SER 121 H 0.02 0.38 0.22 -0.55 8.46 8.54 1suwB1 SER 121 HA -0.00 0.10 0.57 -0.75 4.49 4.41 1suwB1 SER 121 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 1suwB1 SER 121 HB3 -0.00 0.01 0.04 -0.04 3.93 3.93 1suwB1 ARG 122 H -0.01 0.48 0.25 -0.55 8.46 8.63 1suwB1 ARG 122 HA 0.02 0.01 0.26 -0.75 4.34 3.88 1suwB1 ARG 122 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.90 1suwB1 ARG 122 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.67 1suwB1 ARG 122 HG2 -0.00 0.02 -0.29 -0.04 1.67 1.36 1suwB1 ARG 122 HG3 -0.03 0.01 -0.20 -0.04 1.67 1.41 1suwB1 ARG 122 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1suwB1 ARG 122 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1suwB1 LYS 123 H -0.01 0.08 -0.06 -0.55 8.42 7.88 1suwB1 LYS 123 HA -0.00 0.17 0.80 -0.75 4.32 4.53 1suwB1 LYS 123 HB2 -0.01 0.13 -0.05 -0.04 1.87 1.90 1suwB1 LYS 123 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.76 1suwB1 LYS 123 HG2 -0.02 0.01 0.07 -0.04 1.46 1.48 1suwB1 LYS 123 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 1suwB1 LYS 123 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1suwB1 LYS 123 HD3 -0.01 -0.17 0.01 -0.04 1.68 1.46 1suwB1 LYS 123 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 1suwB1 LYS 123 HE3 -0.02 0.06 0.10 -0.04 2.99 3.08 1suwB1 PRO 124 HA 0.00 0.09 0.55 -0.51 4.44 4.58 1suwB1 PRO 124 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 1suwB1 PRO 124 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1suwB1 PRO 124 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 1suwB1 PRO 124 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1suwB1 PRO 124 HD2 -0.00 0.04 0.23 -0.04 3.68 3.91 1suwB1 PRO 124 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 1suwB1 ALA 125 H -0.01 0.14 0.16 -0.55 8.40 8.14 1suwB1 ALA 125 HA -0.02 -0.01 0.30 -0.75 4.34 3.86 1suwB1 ALA 125 HB3 -0.02 0.07 0.06 -0.04 1.41 1.47 1suwB1 LYS 126 H -0.02 0.24 -0.22 -0.55 8.42 7.87 1suwB1 LYS 126 HA -0.04 0.10 0.90 -0.75 4.32 4.52 1suwB1 LYS 126 HB2 -0.02 0.12 -0.03 -0.04 1.87 1.90 1suwB1 LYS 126 HB3 -0.03 0.06 0.02 -0.04 1.79 1.80 1suwB1 LYS 126 HG2 -0.02 0.09 -0.43 -0.04 1.46 1.06 1suwB1 LYS 126 HG3 -0.02 -0.07 -0.09 -0.04 1.46 1.24 1suwB1 LYS 126 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.61 1suwB1 LYS 126 HD3 -0.04 0.07 0.14 -0.04 1.68 1.81 1suwB1 LYS 126 HE2 -0.03 0.06 -0.05 -0.04 2.99 2.94 1suwB1 LYS 126 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1suwB1 MET 127 H -0.05 0.06 0.11 -0.55 8.47 8.05 1suwB1 MET 127 HA -0.02 0.24 0.60 -0.75 4.52 4.58 1suwB1 MET 127 HB2 -0.04 -0.06 0.02 -0.04 2.15 2.04 1suwB1 MET 127 HB3 -0.01 -0.03 0.10 -0.04 2.03 2.05 1suwB1 MET 127 HG2 -0.06 0.04 -0.19 -0.04 2.63 2.38 1suwB1 MET 127 HG3 -0.10 -0.03 -0.07 -0.04 2.56 2.32 1suwB1 MET 127 HE3 -0.27 -0.00 -0.02 -0.04 2.10 1.77 1suwB1 ILE 128 H -0.00 0.57 0.40 -0.55 8.25 8.67 1suwB1 ILE 128 HA -0.02 0.11 0.69 -0.75 4.18 4.21 1suwB1 ILE 128 HB -0.02 -0.01 -0.05 -0.04 1.89 1.77 1suwB1 ILE 128 HG12 0.01 0.16 -0.11 -0.04 1.49 1.51 1suwB1 ILE 128 HG13 0.02 -0.08 -0.28 -0.04 1.21 0.83 1suwB1 ILE 128 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.69 1suwB1 ILE 128 HD13 0.03 -0.02 -0.37 -0.04 0.88 0.49 1suwB1 ASP 129 H -0.02 0.16 0.15 -0.55 8.40 8.14 1suwB1 ASP 129 HA 0.02 0.15 0.72 -0.75 4.63 4.76 1suwB1 ASP 129 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 1suwB1 ASP 129 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.79 1suwB1 VAL 130 H 0.01 0.84 0.37 -0.55 8.24 8.91 1suwB1 VAL 130 HA -0.02 0.34 1.17 -0.75 4.13 4.87 1suwB1 VAL 130 HB 0.01 0.03 0.04 -0.04 2.12 2.16 1suwB1 VAL 130 HG13 -0.21 -0.02 -0.26 -0.04 0.97 0.43 1suwB1 VAL 130 HG23 0.04 -0.01 -0.29 -0.04 0.95 0.65 1suwB1 ALA 131 H -0.05 0.62 0.42 -0.55 8.40 8.85 1suwB1 ALA 131 HA -0.06 0.18 1.07 -0.75 4.34 4.78 1suwB1 ALA 131 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.41 1suwB1 LEU 132 H -0.10 0.67 0.42 -0.55 8.37 8.82 1suwB1 LEU 132 HA -0.18 0.35 1.22 -0.75 4.35 4.99 1suwB1 LEU 132 HB2 -0.49 0.01 -0.14 -0.04 1.64 0.98 1suwB1 LEU 132 HB3 -0.17 -0.02 0.15 -0.04 1.64 1.56 1suwB1 LEU 132 HG -0.11 -0.06 -0.32 -0.04 1.64 1.10 1suwB1 LEU 132 HD13 -0.23 0.04 -0.05 -0.04 0.93 0.65 1suwB1 LEU 132 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.67 1suwB1 ARG 133 H -0.10 0.80 0.42 -0.55 8.46 9.03 1suwB1 ARG 133 HA -0.06 0.21 1.05 -0.75 4.34 4.78 1suwB1 ARG 133 HB2 -0.05 -0.04 0.00 -0.04 1.90 1.78 1suwB1 ARG 133 HB3 -0.04 -0.07 -0.25 -0.04 1.80 1.41 1suwB1 ARG 133 HG2 -0.04 0.03 -0.33 -0.04 1.67 1.30 1suwB1 ARG 133 HG3 -0.04 -0.07 -0.38 -0.04 1.67 1.14 1suwB1 ARG 133 HD2 -0.02 0.13 -0.22 -0.04 3.22 3.07 1suwB1 ARG 133 HD3 -0.02 -0.01 -0.15 -0.04 3.22 3.00 1suwB1 VAL 134 H -0.04 0.59 0.17 -0.55 8.24 8.41 1suwB1 VAL 134 HA -0.04 0.40 1.11 -0.75 4.13 4.85 1suwB1 VAL 134 HB 0.00 -0.02 -0.04 -0.04 2.12 2.02 1suwB1 VAL 134 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 1suwB1 VAL 134 HG23 -0.04 0.00 0.03 -0.04 0.95 0.90 1suwB1 ASP 135 H -0.01 0.66 0.29 -0.55 8.40 8.80 1suwB1 ASP 135 HA 0.01 0.02 0.39 -0.75 4.63 4.29 1suwB1 ASP 135 HB2 0.00 0.18 -0.19 -0.04 2.71 2.66 1suwB1 ASP 135 HB3 0.01 0.02 0.30 -0.04 2.70 2.99 1suwB1 GLY 136 H -0.01 0.09 -0.31 -0.55 8.43 7.64 1suwB1 GLY 136 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.69 1suwB1 GLY 136 HA3 -0.01 0.12 0.38 -0.51 4.01 3.99 1suwB1 VAL 137 H -0.02 0.37 -0.69 -0.55 8.24 7.35 1suwB1 VAL 137 HA -0.02 0.06 0.60 -0.75 4.13 4.02 1suwB1 VAL 137 HB -0.02 -0.02 0.07 -0.04 2.12 2.12 1suwB1 VAL 137 HG13 -0.01 0.16 0.10 -0.04 0.97 1.17 1suwB1 VAL 137 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.65 1suwB1 GLU 138 H -0.02 0.13 0.17 -0.55 8.60 8.33 1suwB1 GLU 138 HA -0.04 0.08 0.63 -0.75 4.29 4.21 1suwB1 GLU 138 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 1suwB1 GLU 138 HB3 -0.02 0.01 0.11 -0.04 1.99 2.04 1suwB1 GLU 138 HG2 -0.03 -0.00 -0.05 -0.04 2.34 2.22 1suwB1 GLU 138 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.23 1suwB1 VAL 139 H -0.06 0.61 0.46 -0.55 8.24 8.69 1suwB1 VAL 139 HA -0.08 0.23 1.06 -0.75 4.13 4.58 1suwB1 VAL 139 HB -0.26 -0.01 0.00 -0.04 2.12 1.82 1suwB1 VAL 139 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 1suwB1 VAL 139 HG23 -0.09 0.05 -0.17 -0.04 0.95 0.70 1suwB1 ASP 140 H -0.05 0.31 0.30 -0.55 8.40 8.41 1suwB1 ASP 140 HA 0.03 0.07 0.41 -0.75 4.63 4.38 1suwB1 ASP 140 HB2 0.14 0.22 -0.25 -0.04 2.71 2.78 1suwB1 ASP 140 HB3 0.11 -0.07 -0.11 -0.04 2.70 2.59 1suwB1 ARG 141 H 0.04 0.29 0.19 -0.55 8.46 8.43 1suwB1 ARG 141 HA -0.02 0.28 1.04 -0.75 4.34 4.90 1suwB1 ARG 141 HB2 -0.00 -0.05 -0.01 -0.04 1.90 1.80 1suwB1 ARG 141 HB3 0.02 -0.01 0.14 -0.04 1.80 1.90 1suwB1 ARG 141 HG2 0.01 0.01 -0.21 -0.04 1.67 1.44 1suwB1 ARG 141 HG3 -0.00 0.02 -0.08 -0.04 1.67 1.56 1suwB1 ARG 141 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1suwB1 ARG 141 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1suwB1 ILE 142 H 0.01 0.79 0.34 -0.55 8.25 8.84 1suwB1 ILE 142 HA 0.06 0.11 0.76 -0.75 4.18 4.35 1suwB1 ILE 142 HB 0.10 0.03 -0.38 -0.04 1.89 1.60 1suwB1 ILE 142 HG12 0.05 0.13 -0.12 -0.04 1.49 1.51 1suwB1 ILE 142 HG13 0.07 0.00 0.09 -0.04 1.21 1.33 1suwB1 ILE 142 HG23 0.13 0.00 -0.21 -0.04 0.93 0.81 1suwB1 ILE 142 HD13 0.06 -0.00 -0.11 -0.04 0.88 0.79 1suwB1 ARG 143 H 0.08 0.24 0.21 -0.55 8.46 8.43 1suwB1 ARG 143 HA 0.05 0.25 0.97 -0.75 4.34 4.85 1suwB1 ARG 143 HB2 0.19 0.08 0.23 -0.04 1.90 2.36 1suwB1 ARG 143 HB3 0.10 0.01 0.06 -0.04 1.80 1.92 1suwB1 ARG 143 HG2 0.06 -0.01 -0.04 -0.04 1.67 1.63 1suwB1 ARG 143 HG3 0.07 -0.08 -0.04 -0.04 1.67 1.58 1suwB1 ARG 143 HD2 0.09 -0.02 0.00 -0.04 3.22 3.25 1suwB1 ARG 143 HD3 0.19 0.08 0.08 -0.04 3.22 3.53 1suwB1 CYS 144 H 0.03 0.52 0.41 -0.55 8.50 8.91 1suwB1 CYS 144 HA -0.00 0.28 0.68 -0.75 4.58 4.78 1suwB1 CYS 144 HB2 -0.07 0.19 0.04 -0.04 2.97 3.09 1suwB1 CYS 144 HB3 -0.03 0.00 -0.31 -0.04 2.97 2.59 1suwB1 ASP 145 H -0.06 0.68 0.31 -0.55 8.40 8.79 1suwB1 ASP 145 HA -0.02 0.12 0.63 -0.75 4.63 4.61 1suwB1 ASP 145 HB2 -0.05 0.14 0.01 -0.04 2.71 2.77 1suwB1 ASP 145 HB3 -0.02 -0.07 0.01 -0.04 2.70 2.59 1suwB1 GLY 146 H -0.04 0.27 0.06 -0.55 8.43 8.17 1suwB1 GLY 146 HA2 0.03 0.14 0.40 -0.51 4.01 4.07 1suwB1 GLY 146 HA3 -0.03 0.03 0.47 -0.51 4.01 3.97 1suwB1 PHE 147 H 0.09 0.61 0.29 -0.55 8.34 8.78 1suwB1 PHE 147 HA -0.12 0.12 0.95 -0.75 4.62 4.82 1suwB1 PHE 147 HB2 -0.04 0.00 -0.25 -0.04 3.15 2.82 1suwB1 PHE 147 HB3 -0.03 -0.05 -0.02 -0.04 3.06 2.93 1suwB1 PHE 147 HD2 -0.05 -0.03 -0.34 -0.04 7.28 6.82 1suwB1 PHE 147 HE2 0.02 0.01 -0.14 -0.04 7.38 7.22 1suwB1 PHE 147 HZ 0.11 0.03 -0.26 -0.04 7.32 7.17 1suwB1 ILE 148 H -0.62 0.82 0.27 -0.55 8.25 8.16 1suwB1 ILE 148 HA -0.06 0.13 0.96 -0.75 4.18 4.45 1suwB1 ILE 148 HB -0.28 0.15 0.05 -0.04 1.89 1.78 1suwB1 ILE 148 HG12 -0.44 -0.06 -0.22 -0.04 1.49 0.72 1suwB1 ILE 148 HG13 -0.43 -0.05 -0.31 -0.04 1.21 0.39 1suwB1 ILE 148 HG23 -0.06 -0.04 -0.26 -0.04 0.93 0.53 1suwB1 ILE 148 HD13 -0.63 -0.01 -0.35 -0.04 0.88 -0.16 1suwB1 VAL 149 H 0.03 0.47 0.19 -0.55 8.24 8.37 1suwB1 VAL 149 HA 0.07 0.21 0.81 -0.75 4.13 4.46 1suwB1 VAL 149 HB -0.01 -0.03 0.22 -0.04 2.12 2.26 1suwB1 VAL 149 HG13 -0.31 -0.01 -0.10 -0.04 0.97 0.51 1suwB1 VAL 149 HG23 0.10 0.00 -0.25 -0.04 0.95 0.76 1suwB1 ALA 150 H 0.12 0.71 0.22 -0.55 8.40 8.90 1suwB1 ALA 150 HA 0.14 0.13 1.16 -0.75 4.34 5.01 1suwB1 ALA 150 HB3 0.07 -0.02 -0.04 -0.04 1.41 1.38 1suwB1 THR 151 H 0.09 0.46 0.33 -0.55 8.28 8.61 1suwB1 THR 151 HA 0.04 0.38 0.96 -0.75 4.39 5.02 1suwB1 THR 151 HB -0.03 -0.01 0.25 -0.04 4.32 4.49 1suwB1 THR 151 HG23 0.06 0.04 -0.10 -0.04 1.22 1.18 1suwB1 GLN 152 H -0.02 0.22 0.25 -0.55 8.47 8.38 1suwB1 GLN 152 HA 0.00 0.08 0.34 -0.75 4.36 4.03 1suwB1 GLN 152 HB2 -0.02 0.13 -0.09 -0.04 2.15 2.12 1suwB1 GLN 152 HB3 0.00 0.13 0.16 -0.04 2.02 2.27 1suwB1 GLN 152 HG2 -0.09 -0.11 -0.10 -0.04 2.40 2.06 1suwB1 GLN 152 HG3 -0.04 0.12 -0.08 -0.04 2.39 2.34 1suwB1 GLN 152 HE21 0.11 -0.08 0.06 -0.04 6.97 7.01 1suwB1 GLN 152 HE22 0.17 0.32 0.08 -0.04 7.69 8.22 1suwB1 ILE 153 H -0.06 0.12 -0.19 -0.55 8.25 7.57 1suwB1 ILE 153 HA -0.21 0.13 0.41 -0.75 4.18 3.76 1suwB1 ILE 153 HB -0.08 0.17 0.03 -0.04 1.89 1.97 1suwB1 ILE 153 HG12 -0.15 -0.01 0.08 -0.04 1.49 1.37 1suwB1 ILE 153 HG13 -0.28 0.05 0.01 -0.04 1.21 0.94 1suwB1 ILE 153 HG23 -0.21 -0.03 -0.14 -0.04 0.93 0.52 1suwB1 ILE 153 HD13 -0.74 0.02 -0.04 -0.04 0.88 0.08 1suwB1 GLY 154 H -0.01 0.23 -0.16 -0.55 8.43 7.94 1suwB1 GLY 154 HA2 -0.01 -0.01 0.56 -0.51 4.01 4.04 1suwB1 GLY 154 HA3 0.03 0.13 0.37 -0.51 4.01 4.03 1suwB1 SER 155 H -0.01 0.36 -0.64 -0.55 8.46 7.63 1suwB1 SER 155 HA 0.06 -0.01 0.21 -0.75 4.49 4.00 1suwB1 SER 155 HB2 0.05 0.23 0.12 -0.04 3.95 4.30 1suwB1 SER 155 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 1suwB1 THR 156 H -0.04 0.19 -0.62 -0.55 8.28 7.27 1suwB1 THR 156 HA 0.07 0.27 0.79 -0.75 4.39 4.77 1suwB1 THR 156 HB -0.26 -0.05 0.10 -0.04 4.32 4.07 1suwB1 THR 156 HG23 -0.10 0.01 -0.10 -0.04 1.22 0.99 1suwB1 GLY 157 H 0.03 0.56 -0.34 -0.55 8.43 8.13 1suwB1 GLY 157 HA2 -0.05 0.20 0.75 -0.51 4.01 4.40 1suwB1 GLY 157 HA3 0.01 -0.10 0.35 -0.51 4.01 3.77 1suwB1 TYR 158 H 0.14 0.10 0.05 -0.55 8.29 8.03 1suwB1 TYR 158 HA 0.02 0.08 0.27 -0.75 4.56 4.18 1suwB1 TYR 158 HB2 0.00 -0.05 0.04 -0.04 3.06 3.01 1suwB1 TYR 158 HB3 0.00 0.02 -0.10 -0.04 2.98 2.85 1suwB1 TYR 158 HD2 0.00 -0.04 -0.07 -0.04 7.15 7.00 1suwB1 TYR 158 HE2 -0.01 0.03 -0.14 -0.04 6.85 6.69 1suwB1 ALA 159 H 0.13 0.10 -0.32 -0.55 8.40 7.76 1suwB1 ALA 159 HA -0.02 0.06 0.20 -0.75 4.34 3.83 1suwB1 ALA 159 HB3 0.04 0.03 -0.14 -0.04 1.41 1.30 1suwB1 PHE 160 H 0.23 0.20 -0.57 -0.55 8.34 7.65 1suwB1 PHE 160 HA 0.01 0.21 0.35 -0.75 4.62 4.44 1suwB1 PHE 160 HB2 -0.01 0.05 -0.02 -0.04 3.15 3.13 1suwB1 PHE 160 HB3 0.01 0.15 -0.13 -0.04 3.06 3.04 1suwB1 PHE 160 HD2 -0.01 0.00 -0.18 -0.04 7.28 7.05 1suwB1 PHE 160 HE2 -0.01 -0.04 -0.07 -0.04 7.38 7.21 1suwB1 PHE 160 HZ -0.01 0.03 -0.05 -0.04 7.32 7.25 1suwB1 SER 161 H 0.28 0.29 -0.18 -0.55 8.46 8.29 1suwB1 SER 161 HA 0.15 0.06 0.34 -0.75 4.49 4.29 1suwB1 SER 161 HB2 0.22 0.08 0.01 -0.04 3.95 4.22 1suwB1 SER 161 HB3 0.13 -0.03 -0.01 -0.04 3.93 3.97 1suwB1 ALA 162 H 0.07 0.31 -0.47 -0.55 8.40 7.76 1suwB1 ALA 162 HA -0.03 0.01 0.55 -0.75 4.34 4.11 1suwB1 ALA 162 HB3 -0.14 0.04 -0.06 -0.04 1.41 1.21 1suwB1 GLY 163 H -0.02 0.38 -0.57 -0.55 8.43 7.68 1suwB1 GLY 163 HA2 -0.06 0.01 0.24 -0.51 4.01 3.69 1suwB1 GLY 163 HA3 0.15 0.06 0.66 -0.51 4.01 4.37 1suwB1 GLY 164 H -0.02 0.42 0.11 -0.55 8.43 8.39 1suwB1 GLY 164 HA2 0.01 0.08 0.48 -0.51 4.01 4.07 1suwB1 GLY 164 HA3 0.01 -0.05 0.12 -0.51 4.01 3.58 1suwB1 PRO 165 HA -0.03 0.07 0.44 -0.51 4.44 4.40 1suwB1 PRO 165 HB2 0.02 0.04 -0.10 -0.04 2.28 2.20 1suwB1 PRO 165 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 1suwB1 PRO 165 HG2 0.03 -0.02 -0.13 -0.04 2.03 1.87 1suwB1 PRO 165 HG3 0.02 0.03 -0.06 -0.04 2.03 1.98 1suwB1 PRO 165 HD2 0.02 0.03 0.07 -0.04 3.68 3.75 1suwB1 PRO 165 HD3 -0.01 0.18 0.14 -0.04 3.65 3.92 1suwB1 VAL 166 H 0.04 0.11 0.09 -0.55 8.24 7.93 1suwB1 VAL 166 HA 0.07 0.17 0.58 -0.75 4.13 4.19 1suwB1 VAL 166 HB 0.03 -0.00 -0.07 -0.04 2.12 2.03 1suwB1 VAL 166 HG13 0.22 0.02 -0.03 -0.04 0.97 1.14 1suwB1 VAL 166 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.78 1suwB1 VAL 167 H 0.01 0.22 0.08 -0.55 8.24 8.00 1suwB1 VAL 167 HA 0.05 0.11 0.83 -0.75 4.13 4.37 1suwB1 VAL 167 HB 0.01 -0.02 0.08 -0.04 2.12 2.16 1suwB1 VAL 167 HG13 0.04 0.05 -0.07 -0.04 0.97 0.96 1suwB1 VAL 167 HG23 0.04 0.03 -0.24 -0.04 0.95 0.75 1suwB1 GLU 168 H 0.09 0.10 0.08 -0.55 8.60 8.32 1suwB1 GLU 168 HA -0.09 0.11 0.35 -0.75 4.29 3.90 1suwB1 GLU 168 HB2 0.38 -0.03 0.07 -0.04 2.09 2.46 1suwB1 GLU 168 HB3 0.32 0.05 0.09 -0.04 1.99 2.41 1suwB1 GLU 168 HG2 0.21 0.06 0.04 -0.04 2.34 2.61 1suwB1 GLU 168 HG3 0.16 -0.12 -0.13 -0.04 2.34 2.21 1suwB1 PRO 169 HA -0.25 0.08 0.30 -0.51 4.44 4.05 1suwB1 PRO 169 HB2 -0.83 -0.02 -0.01 -0.04 2.28 1.38 1suwB1 PRO 169 HB3 -0.70 0.05 0.03 -0.04 2.02 1.36 1suwB1 PRO 169 HG2 -0.30 0.05 0.00 -0.04 2.03 1.73 1suwB1 PRO 169 HG3 -0.35 0.09 0.06 -0.04 2.03 1.79 1suwB1 PRO 169 HD2 -0.02 0.03 0.14 -0.04 3.68 3.79 1suwB1 PRO 169 HD3 -0.19 0.15 0.20 -0.04 3.65 3.77 1suwB1 TYR 170 H 0.02 0.04 -0.29 -0.55 8.29 7.51 1suwB1 TYR 170 HA 0.17 0.24 0.68 -0.75 4.56 4.91 1suwB1 TYR 170 HB2 0.06 -0.02 0.02 -0.04 3.06 3.08 1suwB1 TYR 170 HB3 0.05 0.03 0.16 -0.04 2.98 3.18 1suwB1 TYR 170 HD2 0.10 0.03 -0.02 -0.04 7.15 7.23 1suwB1 TYR 170 HE2 0.12 -0.04 -0.03 -0.04 6.85 6.86 1suwB1 LEU 171 H 0.09 0.44 -0.47 -0.55 8.37 7.89 1suwB1 LEU 171 HA 0.09 0.15 0.90 -0.75 4.35 4.73 1suwB1 LEU 171 HB2 0.10 -0.05 -0.04 -0.04 1.64 1.60 1suwB1 LEU 171 HB3 0.08 0.06 0.09 -0.04 1.64 1.83 1suwB1 LEU 171 HG 0.05 0.02 -0.29 -0.04 1.64 1.39 1suwB1 LEU 171 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.93 1suwB1 LEU 171 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 1suwB1 GLU 172 H 0.06 0.18 0.02 -0.55 8.60 8.31 1suwB1 GLU 172 HA 0.01 0.04 0.55 -0.75 4.29 4.14 1suwB1 GLU 172 HB2 0.01 -0.01 0.17 -0.04 2.09 2.23 1suwB1 GLU 172 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.88 1suwB1 GLU 172 HG2 0.04 0.01 0.08 -0.04 2.34 2.43 1suwB1 GLU 172 HG3 0.07 0.05 0.02 -0.04 2.34 2.44 1suwB1 CYS 173 H -0.05 0.20 0.33 -0.55 8.50 8.44 1suwB1 CYS 173 HA -0.05 -0.12 0.56 -0.75 4.58 4.21 1suwB1 CYS 173 HB2 0.06 0.15 -0.01 -0.04 2.97 3.13 1suwB1 CYS 173 HB3 0.03 0.09 -0.30 -0.04 2.97 2.75 1suwB1 PHE 174 H 0.15 0.74 0.21 -0.55 8.34 8.89 1suwB1 PHE 174 HA 0.05 0.31 0.90 -0.75 4.62 5.13 1suwB1 PHE 174 HB2 0.06 0.05 -0.05 -0.04 3.15 3.16 1suwB1 PHE 174 HB3 0.07 -0.04 -0.13 -0.04 3.06 2.93 1suwB1 PHE 174 HD2 0.05 0.16 -0.11 -0.04 7.28 7.33 1suwB1 PHE 174 HE2 0.04 0.10 -0.14 -0.04 7.38 7.34 1suwB1 PHE 174 HZ 0.03 -0.08 -0.24 -0.04 7.32 6.99 1suwB1 ILE 175 H 0.27 0.58 0.21 -0.55 8.25 8.76 1suwB1 ILE 175 HA 0.14 0.30 0.96 -0.75 4.18 4.83 1suwB1 ILE 175 HB 0.09 -0.16 -0.00 -0.04 1.89 1.78 1suwB1 ILE 175 HG12 0.09 0.07 -0.24 -0.04 1.49 1.37 1suwB1 ILE 175 HG13 0.10 -0.05 -0.60 -0.04 1.21 0.61 1suwB1 ILE 175 HG23 0.05 0.02 -0.25 -0.04 0.93 0.71 1suwB1 ILE 175 HD13 0.05 0.01 -0.18 -0.04 0.88 0.72 1suwB1 LEU 176 H 0.17 0.77 0.24 -0.55 8.37 9.01 1suwB1 LEU 176 HA 0.16 0.30 0.94 -0.75 4.35 5.00 1suwB1 LEU 176 HB2 0.42 -0.05 0.16 -0.04 1.64 2.12 1suwB1 LEU 176 HB3 0.54 0.01 0.02 -0.04 1.64 2.16 1suwB1 LEU 176 HG 0.20 0.05 -0.11 -0.04 1.64 1.74 1suwB1 LEU 176 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.90 1suwB1 LEU 176 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 1suwB1 ILE 177 H -0.46 0.56 0.26 -0.55 8.25 8.05 1suwB1 ILE 177 HA -0.30 0.18 0.69 -0.75 4.18 3.99 1suwB1 ILE 177 HB -0.06 0.01 -0.26 -0.04 1.89 1.54 1suwB1 ILE 177 HG12 -0.25 0.06 -0.30 -0.04 1.49 0.96 1suwB1 ILE 177 HG13 -0.09 0.04 -0.03 -0.04 1.21 1.09 1suwB1 ILE 177 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.55 1suwB1 ILE 177 HD13 0.11 0.06 -0.36 -0.04 0.88 0.64 1suwB1 PRO 178 HA -0.63 0.06 0.83 -0.51 4.44 4.19 1suwB1 PRO 178 HB2 -0.29 0.04 -0.11 -0.04 2.28 1.88 1suwB1 PRO 178 HB3 -0.01 -0.02 -0.01 -0.04 2.02 1.93 1suwB1 PRO 178 HG2 -0.94 0.08 -0.02 -0.04 2.03 1.11 1suwB1 PRO 178 HG3 -0.26 0.02 -0.04 -0.04 2.03 1.72 1suwB1 PRO 178 HD2 -0.25 0.16 0.12 -0.04 3.68 3.66 1suwB1 PRO 178 HD3 -0.22 0.11 0.03 -0.04 3.65 3.53 1suwB1 ILE 179 H -0.25 0.71 0.24 -0.55 8.25 8.40 1suwB1 ILE 179 HA -0.26 0.20 0.79 -0.75 4.18 4.15 1suwB1 ILE 179 HB -0.15 -0.09 0.02 -0.04 1.89 1.63 1suwB1 ILE 179 HG12 -0.34 0.08 -0.21 -0.04 1.49 0.98 1suwB1 ILE 179 HG13 -0.36 -0.03 -0.32 -0.04 1.21 0.45 1suwB1 ILE 179 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.69 1suwB1 ILE 179 HD13 -0.55 -0.02 -0.24 -0.04 0.88 0.03 1suwB1 ALA 180 H -0.23 0.25 0.09 -0.55 8.40 7.96 1suwB1 ALA 180 HA -0.13 0.11 0.31 -0.75 4.34 3.88 1suwB1 ALA 180 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.35 1suwB1 PRO 181 HA -0.12 0.14 0.58 -0.51 4.44 4.53 1suwB1 PRO 181 HB2 -0.34 0.03 -0.11 -0.04 2.28 1.82 1suwB1 PRO 181 HB3 -0.44 -0.04 -0.06 -0.04 2.02 1.44 1suwB1 PRO 181 HG2 -1.09 0.05 0.05 -0.04 2.03 1.00 1suwB1 PRO 181 HG3 -2.58 0.08 -0.05 -0.04 2.03 -0.56 1suwB1 PRO 181 HD2 -0.61 0.06 0.09 -0.04 3.68 3.19 1suwB1 PRO 181 HD3 -0.74 0.13 -0.40 -0.04 3.65 2.59 1suwB1 PHE 182 H 0.13 0.76 0.34 -0.55 8.34 9.01 1suwB1 PHE 182 HA 0.01 0.13 0.74 -0.75 4.62 4.74 1suwB1 PHE 182 HB2 -0.01 0.03 0.05 -0.04 3.15 3.17 1suwB1 PHE 182 HB3 0.00 -0.06 0.24 -0.04 3.06 3.20 1suwB1 PHE 182 HD2 0.02 0.01 0.02 -0.04 7.28 7.29 1suwB1 PHE 182 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1suwB1 PHE 182 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.26 1suwB1 ARG 183 H 0.01 0.55 -0.04 -0.55 8.46 8.42 1suwB1 ARG 183 HA -0.13 0.02 0.52 -0.75 4.34 3.99 1suwB1 ARG 183 HB2 0.04 0.04 -0.17 -0.04 1.90 1.77 1suwB1 ARG 183 HB3 0.12 0.08 -0.18 -0.04 1.80 1.77 1suwB1 ARG 183 HG2 0.10 -0.23 0.11 -0.04 1.67 1.61 1suwB1 ARG 183 HG3 0.05 -0.02 0.14 -0.04 1.67 1.80 1suwB1 ARG 183 HD2 0.17 0.53 0.11 -0.04 3.22 3.98 1suwB1 ARG 183 HD3 0.12 -0.12 0.09 -0.04 3.22 3.26 1suwB1 PHE 184 H 0.14 0.09 0.13 -0.55 8.34 8.15 1suwB1 PHE 184 HA -0.00 0.07 0.40 -0.75 4.62 4.33 1suwB1 PHE 184 HB2 -0.04 -0.02 0.16 -0.04 3.15 3.21 1suwB1 PHE 184 HB3 -0.01 -0.04 0.15 -0.04 3.06 3.12 1suwB1 PHE 184 HD2 -0.01 -0.00 0.02 -0.04 7.28 7.24 1suwB1 PHE 184 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 1suwB1 PHE 184 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1suwB1 GLY 185 H 0.14 0.06 -0.02 -0.55 8.43 8.06 1suwB1 GLY 185 HA2 -0.21 0.27 1.01 -0.51 4.01 4.57 1suwB1 GLY 185 HA3 -0.08 -0.03 0.27 -0.51 4.01 3.65 1suwB1 TRP 186 H -0.37 0.36 0.20 -0.55 7.97 7.62 1suwB1 TRP 186 HA -0.05 0.04 0.46 -0.75 4.62 4.33 1suwB1 TRP 186 HB2 -0.06 -0.01 0.03 -0.04 3.23 3.15 1suwB1 TRP 186 HB3 -0.03 0.09 -0.20 -0.04 3.23 3.05 1suwB1 TRP 186 HD1 -0.06 0.10 -0.29 -0.04 7.22 6.93 1suwB1 TRP 186 HE1 -0.06 0.00 -0.01 -0.04 10.20 10.10 1suwB1 TRP 186 HE3 -0.16 -0.01 -0.41 -0.04 7.59 6.97 1suwB1 TRP 186 HZ2 -0.07 -0.03 0.02 -0.04 7.44 7.31 1suwB1 TRP 186 HZ3 -0.15 -0.02 -0.15 -0.04 7.13 6.76 1suwB1 TRP 186 HH2 -0.10 0.17 0.08 -0.04 7.19 7.30 1suwB1 LYS 187 H 0.02 0.23 0.15 -0.55 8.42 8.27 1suwB1 LYS 187 HA -0.40 0.23 0.80 -0.75 4.32 4.20 1suwB1 LYS 187 HB2 -0.22 -0.09 -0.05 -0.04 1.87 1.47 1suwB1 LYS 187 HB3 -0.22 0.15 -0.00 -0.04 1.79 1.69 1suwB1 LYS 187 HG2 -0.25 -0.02 -0.41 -0.04 1.46 0.74 1suwB1 LYS 187 HG3 -0.12 -0.06 -0.07 -0.04 1.46 1.17 1suwB1 LYS 187 HD2 -0.21 0.04 0.10 -0.04 1.69 1.58 1suwB1 LYS 187 HD3 -0.42 0.12 0.18 -0.04 1.68 1.53 1suwB1 LYS 187 HE2 -0.23 -0.02 0.03 -0.04 2.99 2.72 1suwB1 LYS 187 HE3 -0.13 -0.05 0.01 -0.04 2.99 2.77 1suwB1 PRO 188 HA -0.04 0.19 0.70 -0.51 4.44 4.77 1suwB1 PRO 188 HB2 -0.01 -0.04 0.00 -0.04 2.28 2.19 1suwB1 PRO 188 HB3 0.03 0.01 -0.02 -0.04 2.02 2.00 1suwB1 PRO 188 HG2 -0.02 0.11 0.07 -0.04 2.03 2.14 1suwB1 PRO 188 HG3 0.23 0.10 -0.06 -0.04 2.03 2.25 1suwB1 PRO 188 HD2 -0.15 0.05 0.23 -0.04 3.68 3.78 1suwB1 PRO 188 HD3 -0.31 0.15 0.20 -0.04 3.65 3.65 1suwB1 TYR 189 H 0.07 0.68 0.36 -0.55 8.29 8.85 1suwB1 TYR 189 HA 0.07 0.15 0.87 -0.75 4.56 4.90 1suwB1 TYR 189 HB2 0.12 -0.06 0.12 -0.04 3.06 3.21 1suwB1 TYR 189 HB3 0.08 -0.04 -0.04 -0.04 2.98 2.95 1suwB1 TYR 189 HD2 0.13 -0.03 -0.06 -0.04 7.15 7.15 1suwB1 TYR 189 HE2 0.10 -0.04 -0.07 -0.04 6.85 6.80 1suwB1 VAL 190 H 0.18 0.22 0.08 -0.55 8.24 8.17 1suwB1 VAL 190 HA 0.15 0.36 1.07 -0.75 4.13 4.95 1suwB1 VAL 190 HB 0.09 -0.04 0.15 -0.04 2.12 2.27 1suwB1 VAL 190 HG13 0.08 0.01 -0.14 -0.04 0.97 0.87 1suwB1 VAL 190 HG23 0.08 0.01 -0.21 -0.04 0.95 0.78 1suwB1 VAL 191 H 0.18 0.31 0.09 -0.55 8.24 8.27 1suwB1 VAL 191 HA 0.09 0.22 0.99 -0.75 4.13 4.67 1suwB1 VAL 191 HB 0.09 -0.05 0.10 -0.04 2.12 2.22 1suwB1 VAL 191 HG13 0.08 0.01 -0.21 -0.04 0.97 0.80 1suwB1 VAL 191 HG23 0.19 0.04 -0.16 -0.04 0.95 0.97 1suwB1 SER 192 H 0.08 0.12 0.16 -0.55 8.46 8.28 1suwB1 SER 192 HA 0.04 0.17 0.51 -0.75 4.49 4.46 1suwB1 SER 192 HB2 0.04 0.10 0.16 -0.04 3.95 4.22 1suwB1 SER 192 HB3 0.06 -0.01 0.16 -0.04 3.93 4.09 1suwB1 MET 193 H -0.04 0.28 0.12 -0.55 8.47 8.29 1suwB1 MET 193 HA -0.27 0.17 0.45 -0.75 4.52 4.11 1suwB1 MET 193 HB2 -0.23 -0.04 -0.14 -0.04 2.15 1.70 1suwB1 MET 193 HB3 -0.20 0.05 -0.06 -0.04 2.03 1.78 1suwB1 MET 193 HG2 -1.03 0.01 0.04 -0.04 2.63 1.61 1suwB1 MET 193 HG3 -1.38 0.04 -0.26 -0.04 2.56 0.92 1suwB1 MET 193 HE3 -0.15 0.01 -0.04 -0.04 2.10 1.88 1suwB1 GLU 194 H 0.03 -0.02 -0.47 -0.55 8.60 7.59 1suwB1 GLU 194 HA 0.03 0.17 0.62 -0.75 4.29 4.35 1suwB1 GLU 194 HB2 0.03 -0.06 -0.00 -0.04 2.09 2.02 1suwB1 GLU 194 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1suwB1 GLU 194 HG2 0.00 -0.08 -0.05 -0.04 2.34 2.17 1suwB1 GLU 194 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1suwB1 ARG 195 H 0.14 0.19 -0.27 -0.55 8.46 7.96 1suwB1 ARG 195 HA 0.08 0.09 0.50 -0.75 4.34 4.26 1suwB1 ARG 195 HB2 0.16 0.14 -0.02 -0.04 1.90 2.14 1suwB1 ARG 195 HB3 0.07 -0.06 -0.01 -0.04 1.80 1.77 1suwB1 ARG 195 HG2 0.05 0.03 -0.03 -0.04 1.67 1.68 1suwB1 ARG 195 HG3 0.08 -0.12 -0.01 -0.04 1.67 1.58 1suwB1 ARG 195 HD2 0.08 -0.01 0.01 -0.04 3.22 3.26 1suwB1 ARG 195 HD3 0.04 0.04 -0.05 -0.04 3.22 3.21 1suwB1 LYS 196 H 0.05 0.05 0.19 -0.55 8.42 8.15 1suwB1 LYS 196 HA 0.06 0.29 0.86 -0.75 4.32 4.77 1suwB1 LYS 196 HB2 0.03 0.08 0.08 -0.04 1.87 2.02 1suwB1 LYS 196 HB3 0.01 -0.21 0.21 -0.04 1.79 1.76 1suwB1 LYS 196 HG2 -0.01 0.08 -0.25 -0.04 1.46 1.24 1suwB1 LYS 196 HG3 0.02 0.06 -0.04 -0.04 1.46 1.45 1suwB1 LYS 196 HD2 -0.00 -0.11 -0.09 -0.04 1.69 1.45 1suwB1 LYS 196 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.56 1suwB1 LYS 196 HE2 0.01 0.05 -0.04 -0.04 2.99 2.97 1suwB1 LYS 196 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1suwB1 ILE 197 H -0.07 0.71 0.37 -0.55 8.25 8.72 1suwB1 ILE 197 HA -0.10 0.16 0.92 -0.75 4.18 4.40 1suwB1 ILE 197 HB -0.29 -0.04 0.16 -0.04 1.89 1.68 1suwB1 ILE 197 HG12 -0.52 0.16 -0.04 -0.04 1.49 1.04 1suwB1 ILE 197 HG13 -1.09 -0.03 -0.09 -0.04 1.21 -0.04 1suwB1 ILE 197 HG23 -0.18 -0.01 -0.13 -0.04 0.93 0.56 1suwB1 ILE 197 HD13 -0.12 -0.01 -0.26 -0.04 0.88 0.46 1suwB1 GLU 198 H -0.09 0.86 0.46 -0.55 8.60 9.29 1suwB1 GLU 198 HA -0.06 0.21 1.12 -0.75 4.29 4.81 1suwB1 GLU 198 HB2 -0.05 -0.06 0.13 -0.04 2.09 2.08 1suwB1 GLU 198 HB3 -0.03 0.02 -0.04 -0.04 1.99 1.89 1suwB1 GLU 198 HG2 -0.03 0.03 -0.12 -0.04 2.34 2.18 1suwB1 GLU 198 HG3 -0.03 -0.04 -0.47 -0.04 2.34 1.75 1suwB1 VAL 199 H -0.06 0.61 0.29 -0.55 8.24 8.53 1suwB1 VAL 199 HA -0.11 0.34 1.13 -0.75 4.13 4.74 1suwB1 VAL 199 HB -0.05 -0.08 0.07 -0.04 2.12 2.02 1suwB1 VAL 199 HG13 0.00 0.00 -0.21 -0.04 0.97 0.73 1suwB1 VAL 199 HG23 -0.11 -0.00 -0.22 -0.04 0.95 0.57 1suwB1 ILE 200 H -0.04 0.67 0.34 -0.55 8.25 8.67 1suwB1 ILE 200 HA 0.10 0.26 1.25 -0.75 4.18 5.04 1suwB1 ILE 200 HB -0.01 -0.09 0.20 -0.04 1.89 1.94 1suwB1 ILE 200 HG12 -0.00 -0.01 -0.10 -0.04 1.49 1.34 1suwB1 ILE 200 HG13 0.02 0.00 -0.18 -0.04 1.21 1.01 1suwB1 ILE 200 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1suwB1 ILE 200 HD13 -0.03 -0.05 -0.27 -0.04 0.88 0.48 1suwB1 ALA 201 H 0.07 0.43 0.22 -0.55 8.40 8.57 1suwB1 ALA 201 HA -0.05 0.22 0.72 -0.75 4.34 4.47 1suwB1 ALA 201 HB3 0.02 0.01 -0.19 -0.04 1.41 1.22 1suwB1 GLU 202 H -0.10 0.23 0.21 -0.55 8.60 8.39 1suwB1 GLU 202 HA -0.24 0.03 0.97 -0.75 4.29 4.30 1suwB1 GLU 202 HB2 -0.08 0.03 0.14 -0.04 2.09 2.14 1suwB1 GLU 202 HB3 -0.09 0.02 0.09 -0.04 1.99 1.97 1suwB1 GLU 202 HG2 -0.07 0.01 -0.02 -0.04 2.34 2.22 1suwB1 GLU 202 HG3 -0.06 0.04 0.02 -0.04 2.34 2.31 1suwB1 LYS 203 H -0.18 0.11 0.25 -0.55 8.42 8.05 1suwB1 LYS 203 HA -0.10 0.03 0.40 -0.75 4.32 3.90 1suwB1 LYS 203 HB2 -0.07 0.20 -0.05 -0.04 1.87 1.91 1suwB1 LYS 203 HB3 -0.05 -0.04 0.29 -0.04 1.79 1.95 1suwB1 LYS 203 HG2 -0.05 0.02 0.07 -0.04 1.46 1.46 1suwB1 LYS 203 HG3 -0.07 -0.09 -0.03 -0.04 1.46 1.24 1suwB1 LYS 203 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 1suwB1 LYS 203 HD3 -0.04 0.04 0.03 -0.04 1.68 1.67 1suwB1 LYS 203 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 1suwB1 LYS 203 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1suwB1 ALA 204 H -0.34 0.25 -0.09 -0.55 8.40 7.67 1suwB1 ALA 204 HA -0.03 0.23 0.94 -0.75 4.34 4.73 1suwB1 ALA 204 HB3 -0.15 -0.01 -0.20 -0.04 1.41 1.01 1suwB1 ILE 205 H 0.16 0.50 0.26 -0.55 8.25 8.62 1suwB1 ILE 205 HA 0.24 0.12 0.71 -0.75 4.18 4.50 1suwB1 ILE 205 HB 0.08 -0.04 -0.14 -0.04 1.89 1.76 1suwB1 ILE 205 HG12 0.07 0.17 -0.17 -0.04 1.49 1.53 1suwB1 ILE 205 HG13 0.09 -0.07 -0.41 -0.04 1.21 0.78 1suwB1 ILE 205 HG23 0.05 0.01 -0.35 -0.04 0.93 0.60 1suwB1 ILE 205 HD13 0.05 0.00 -0.21 -0.04 0.88 0.68 1suwB1 VAL 206 H 0.12 0.49 0.22 -0.55 8.24 8.52 1suwB1 VAL 206 HA 0.04 0.34 1.04 -0.75 4.13 4.80 1suwB1 VAL 206 HB -0.09 0.00 0.05 -0.04 2.12 2.04 1suwB1 VAL 206 HG13 -0.08 -0.02 -0.21 -0.04 0.97 0.62 1suwB1 VAL 206 HG23 -0.46 -0.02 -0.16 -0.04 0.95 0.27 1suwB1 VAL 207 H 0.03 0.53 0.36 -0.55 8.24 8.62 1suwB1 VAL 207 HA 0.03 0.40 1.01 -0.75 4.13 4.82 1suwB1 VAL 207 HB 0.08 -0.08 0.01 -0.04 2.12 2.09 1suwB1 VAL 207 HG13 0.05 -0.04 -0.25 -0.04 0.97 0.68 1suwB1 VAL 207 HG23 0.06 0.03 -0.36 -0.04 0.95 0.64 1suwB1 ALA 208 H 0.02 0.58 0.26 -0.55 8.40 8.71 1suwB1 ALA 208 HA 0.04 0.28 1.14 -0.75 4.34 5.04 1suwB1 ALA 208 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1suwB1 ASP 209 H 0.05 0.62 0.31 -0.55 8.40 8.84 1suwB1 ASP 209 HA 0.04 -0.08 0.40 -0.75 4.63 4.24 1suwB1 ASP 209 HB2 0.02 0.23 -0.07 -0.04 2.71 2.85 1suwB1 ASP 209 HB3 0.02 0.03 0.27 -0.04 2.70 2.98 1suwB1 GLY 210 H 0.05 0.02 -0.74 -0.55 8.43 7.20 1suwB1 GLY 210 HA2 0.03 0.00 0.12 -0.51 4.01 3.65 1suwB1 GLY 210 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 1suwB1 GLN 211 H 0.01 0.52 -0.24 -0.55 8.47 8.22 1suwB1 GLN 211 HA 0.00 0.19 0.92 -0.75 4.36 4.71 1suwB1 GLN 211 HB2 0.01 0.01 0.11 -0.04 2.15 2.23 1suwB1 GLN 211 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 1suwB1 GLN 211 HG2 0.01 0.11 -0.11 -0.04 2.40 2.36 1suwB1 GLN 211 HG3 0.00 0.02 -0.08 -0.04 2.39 2.30 1suwB1 GLN 211 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1suwB1 GLN 211 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 1suwB1 LYS 212 H 0.01 0.19 0.21 -0.55 8.42 8.28 1suwB1 LYS 212 HA 0.01 0.24 1.06 -0.75 4.32 4.87 1suwB1 LYS 212 HB2 0.00 -0.04 0.13 -0.04 1.87 1.92 1suwB1 LYS 212 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 1suwB1 LYS 212 HG2 0.00 0.07 -0.03 -0.04 1.46 1.46 1suwB1 LYS 212 HG3 0.00 -0.03 -0.12 -0.04 1.46 1.26 1suwB1 LYS 212 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1suwB1 LYS 212 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1suwB1 LYS 212 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1suwB1 LYS 212 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 1suwB1 SER 213 H 0.01 0.26 0.20 -0.55 8.46 8.40 1suwB1 SER 213 HA 0.02 0.36 1.01 -0.75 4.49 5.13 1suwB1 SER 213 HB2 0.04 -0.02 -0.08 -0.04 3.95 3.85 1suwB1 SER 213 HB3 0.03 -0.05 -0.15 -0.04 3.93 3.72 1suwB1 VAL 214 H 0.04 0.40 0.23 -0.55 8.24 8.37 1suwB1 VAL 214 HA 0.04 0.10 0.78 -0.75 4.13 4.29 1suwB1 VAL 214 HB 0.02 -0.10 -0.01 -0.04 2.12 1.99 1suwB1 VAL 214 HG13 0.05 0.13 -0.01 -0.04 0.97 1.09 1suwB1 VAL 214 HG23 0.01 0.00 -0.25 -0.04 0.95 0.67 1suwB1 ASP 215 H 0.05 0.11 0.16 -0.55 8.40 8.17 1suwB1 ASP 215 HA 0.10 0.13 0.61 -0.75 4.63 4.71 1suwB1 ASP 215 HB2 0.04 -0.04 0.09 -0.04 2.71 2.76 1suwB1 ASP 215 HB3 0.03 0.04 0.09 -0.04 2.70 2.82 1suwB1 PHE 216 H 0.08 0.65 0.26 -0.55 8.34 8.79 1suwB1 PHE 216 HA -0.00 0.10 0.52 -0.75 4.62 4.49 1suwB1 PHE 216 HB2 -0.00 0.00 0.01 -0.04 3.15 3.13 1suwB1 PHE 216 HB3 0.00 0.10 -0.42 -0.04 3.06 2.70 1suwB1 PHE 216 HD2 -0.00 -0.00 -0.40 -0.04 7.28 6.83 1suwB1 PHE 216 HE2 -0.01 -0.02 -0.40 -0.04 7.38 6.91 1suwB1 PHE 216 HZ -0.02 0.00 -0.22 -0.04 7.32 7.04 1suwB1 ASP 217 H 0.04 0.28 0.12 -0.55 8.40 8.29 1suwB1 ASP 217 HA -0.45 0.13 0.99 -0.75 4.63 4.55 1suwB1 ASP 217 HB2 -0.06 0.03 0.14 -0.04 2.71 2.79 1suwB1 ASP 217 HB3 -0.10 0.02 0.07 -0.04 2.70 2.66 1suwB1 GLY 218 H -0.26 0.49 0.12 -0.55 8.43 8.23 1suwB1 GLY 218 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1suwB1 GLY 218 HA3 0.05 0.21 1.08 -0.51 4.01 4.84 1suwB1 GLU 219 H 0.17 0.28 0.11 -0.55 8.60 8.62 1suwB1 GLU 219 HA 0.19 0.28 1.05 -0.75 4.29 5.06 1suwB1 GLU 219 HB2 0.05 -0.01 -0.27 -0.04 2.09 1.83 1suwB1 GLU 219 HB3 0.05 -0.02 0.02 -0.04 1.99 2.00 1suwB1 GLU 219 HG2 0.01 0.01 -0.32 -0.04 2.34 2.00 1suwB1 GLU 219 HG3 0.02 0.02 -0.17 -0.04 2.34 2.17 1suwB1 ILE 220 H 0.02 0.67 0.34 -0.55 8.25 8.73 1suwB1 ILE 220 HA -0.08 0.17 0.95 -0.75 4.18 4.46 1suwB1 ILE 220 HB -0.24 -0.11 0.07 -0.04 1.89 1.56 1suwB1 ILE 220 HG12 -0.30 0.14 0.05 -0.04 1.49 1.33 1suwB1 ILE 220 HG13 -0.17 -0.06 -0.14 -0.04 1.21 0.80 1suwB1 ILE 220 HG23 -0.71 0.01 -0.19 -0.04 0.93 -0.00 1suwB1 ILE 220 HD13 -0.39 0.00 -0.16 -0.04 0.88 0.29 1suwB1 THR 221 H -0.06 0.07 0.27 -0.55 8.28 8.01 1suwB1 THR 221 HA -0.06 0.32 1.16 -0.75 4.39 5.06 1suwB1 THR 221 HB -0.02 0.08 0.02 -0.04 4.32 4.37 1suwB1 THR 221 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 1suwB1 ILE 222 H -0.07 0.87 0.40 -0.55 8.25 8.90 1suwB1 ILE 222 HA -0.01 0.30 1.11 -0.75 4.18 4.83 1suwB1 ILE 222 HB -0.17 -0.04 0.06 -0.04 1.89 1.70 1suwB1 ILE 222 HG12 -0.04 0.02 -0.16 -0.04 1.49 1.26 1suwB1 ILE 222 HG13 -0.09 -0.11 -0.51 -0.04 1.21 0.45 1suwB1 ILE 222 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.64 1suwB1 ILE 222 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.62 1suwB1 GLU 223 H 0.08 0.55 0.33 -0.55 8.60 9.02 1suwB1 GLU 223 HA 0.29 0.14 0.60 -0.75 4.29 4.56 1suwB1 GLU 223 HB2 0.11 0.06 0.11 -0.04 2.09 2.33 1suwB1 GLU 223 HB3 0.08 -0.02 -0.07 -0.04 1.99 1.94 1suwB1 GLU 223 HG2 0.05 -0.09 -0.17 -0.04 2.34 2.09 1suwB1 GLU 223 HG3 0.07 0.10 -0.20 -0.04 2.34 2.27 1suwB1 LYS 224 H 0.16 0.23 0.16 -0.55 8.42 8.42 1suwB1 LYS 224 HA 0.08 -0.01 0.48 -0.75 4.32 4.11 1suwB1 LYS 224 HB2 -0.03 0.11 0.18 -0.04 1.87 2.09 1suwB1 LYS 224 HB3 0.03 -0.03 0.17 -0.04 1.79 1.93 1suwB1 LYS 224 HG2 0.01 0.30 -0.12 -0.04 1.46 1.61 1suwB1 LYS 224 HG3 -0.01 -0.09 0.04 -0.04 1.46 1.36 1suwB1 LYS 224 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.51 1suwB1 LYS 224 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1suwB1 LYS 224 HE2 -0.01 0.11 -0.01 -0.04 2.99 3.04 1suwB1 LYS 224 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 1suwB1 SER 225 H 0.08 0.54 0.42 -0.55 8.46 8.95 1suwB1 SER 225 HA 0.09 0.14 0.68 -0.75 4.49 4.66 1suwB1 SER 225 HB2 0.17 -0.02 0.11 -0.04 3.95 4.17 1suwB1 SER 225 HB3 0.11 0.01 0.00 -0.04 3.93 4.01 1suwB1 GLU 226 H 0.18 0.13 0.13 -0.55 8.60 8.49 1suwB1 GLU 226 HA -0.08 0.21 0.81 -0.75 4.29 4.47 1suwB1 GLU 226 HB2 -0.07 -0.03 0.06 -0.04 2.09 2.01 1suwB1 GLU 226 HB3 -0.62 0.03 -0.02 -0.04 1.99 1.34 1suwB1 GLU 226 HG2 -0.17 -0.02 0.02 -0.04 2.34 2.12 1suwB1 GLU 226 HG3 -0.19 0.01 0.11 -0.04 2.34 2.24 1suwB1 PHE 227 H 0.29 0.03 -0.10 -0.55 8.34 8.00 1suwB1 PHE 227 HA -0.00 0.22 0.95 -0.75 4.62 5.04 1suwB1 PHE 227 HB2 0.01 -0.07 0.18 -0.04 3.15 3.23 1suwB1 PHE 227 HB3 -0.00 0.47 0.08 -0.04 3.06 3.57 1suwB1 PHE 227 HD2 0.00 -0.04 -0.18 -0.04 7.28 7.03 1suwB1 PHE 227 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 1suwB1 PHE 227 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 1suwB1 PRO 228 HA 0.08 -0.03 0.40 -0.51 4.44 4.37 1suwB1 PRO 228 HB2 0.00 0.07 -0.16 -0.04 2.28 2.15 1suwB1 PRO 228 HB3 0.03 -0.07 -0.28 -0.04 2.02 1.66 1suwB1 PRO 228 HG2 -0.03 0.02 -0.07 -0.04 2.03 1.91 1suwB1 PRO 228 HG3 -0.00 -0.02 -0.15 -0.04 2.03 1.82 1suwB1 PRO 228 HD2 -0.02 0.08 0.11 -0.04 3.68 3.81 1suwB1 PRO 228 HD3 -0.07 0.47 -0.16 -0.04 3.65 3.84 1suwB1 ALA 229 H 0.12 0.49 0.26 -0.55 8.40 8.73 1suwB1 ALA 229 HA -0.06 0.16 0.61 -0.75 4.34 4.30 1suwB1 ALA 229 HB3 0.10 -0.03 0.05 -0.04 1.41 1.49 1suwB1 VAL 230 H -0.32 0.23 0.07 -0.55 8.24 7.67 1suwB1 VAL 230 HA -0.08 0.26 1.14 -0.75 4.13 4.70 1suwB1 VAL 230 HB -0.15 0.26 -0.05 -0.04 2.12 2.14 1suwB1 VAL 230 HG13 -0.14 -0.03 -0.14 -0.04 0.97 0.61 1suwB1 VAL 230 HG23 -0.06 -0.01 -0.27 -0.04 0.95 0.57 1suwB1 PHE 231 H 0.16 0.58 0.31 -0.55 8.34 8.84 1suwB1 PHE 231 HA 0.04 0.01 1.08 -0.75 4.62 5.00 1suwB1 PHE 231 HB2 0.23 -0.01 0.00 -0.04 3.15 3.33 1suwB1 PHE 231 HB3 0.38 0.04 0.21 -0.04 3.06 3.65 1suwB1 PHE 231 HD2 0.24 0.04 -0.10 -0.04 7.28 7.42 1suwB1 PHE 231 HE2 0.13 -0.06 -0.12 -0.04 7.38 7.30 1suwB1 PHE 231 HZ 0.03 -0.06 -0.10 -0.04 7.32 7.15 1suwB1 PHE 232 H 0.41 0.34 0.25 -0.55 8.34 8.79 1suwB1 PHE 232 HA -0.04 0.19 0.69 -0.75 4.62 4.70 1suwB1 PHE 232 HB2 -0.21 -0.10 0.08 -0.04 3.15 2.88 1suwB1 PHE 232 HB3 -0.07 0.06 0.08 -0.04 3.06 3.09 1suwB1 PHE 232 HD2 -0.21 0.06 -0.21 -0.04 7.28 6.88 1suwB1 PHE 232 HE2 -0.89 0.08 -0.25 -0.04 7.38 6.28 1suwB1 PHE 232 HZ -0.94 0.04 -0.16 -0.04 7.32 6.22 1suwB1 LYS 233 H 0.17 0.81 0.21 -0.55 8.42 9.05 1suwB1 LYS 233 HA 0.20 -0.02 0.29 -0.75 4.32 4.04 1suwB1 LYS 233 HB2 0.09 0.05 -0.27 -0.04 1.87 1.70 1suwB1 LYS 233 HB3 0.11 -0.03 -0.01 -0.04 1.79 1.83 1suwB1 LYS 233 HG2 0.11 -0.06 -0.38 -0.04 1.46 1.09 1suwB1 LYS 233 HG3 0.09 0.01 -0.12 -0.04 1.46 1.40 1suwB1 LYS 233 HD2 0.04 0.04 -0.09 -0.04 1.69 1.64 1suwB1 LYS 233 HD3 0.05 -0.04 -0.12 -0.04 1.68 1.53 1suwB1 LYS 233 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1suwB1 LYS 233 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.85 1suwB1 ASN 234 H 0.22 0.18 0.12 -0.55 8.53 8.50 1suwB1 ASN 234 HA 0.21 0.14 0.78 -0.75 4.76 5.14 1suwB1 ASN 234 HB2 0.03 0.16 0.01 -0.04 2.88 3.04 1suwB1 ASN 234 HB3 0.08 -0.06 0.16 -0.04 2.79 2.94 1suwB1 ASN 234 HD21 -0.14 0.04 -0.01 -0.04 7.03 6.88 1suwB1 ASN 234 HD22 -0.35 0.11 -0.09 -0.04 7.74 7.37 1suwB1 GLU 235 H 0.11 0.25 0.07 -0.55 8.60 8.48 1suwB1 GLU 235 HA 0.09 0.12 0.36 -0.75 4.29 4.11 1suwB1 GLU 235 HB2 0.07 0.06 0.13 -0.04 2.09 2.31 1suwB1 GLU 235 HB3 0.06 -0.01 0.01 -0.04 1.99 2.01 1suwB1 GLU 235 HG2 0.04 0.02 0.00 -0.04 2.34 2.37 1suwB1 GLU 235 HG3 0.05 -0.01 0.03 -0.04 2.34 2.36 1suwB1 LYS 236 H 0.08 0.14 -0.11 -0.55 8.42 7.97 1suwB1 LYS 236 HA 0.11 0.16 0.69 -0.75 4.32 4.52 1suwB1 LYS 236 HB2 0.04 0.07 0.03 -0.04 1.87 1.97 1suwB1 LYS 236 HB3 0.05 -0.05 0.13 -0.04 1.79 1.87 1suwB1 LYS 236 HG2 0.06 0.03 -0.03 -0.04 1.46 1.48 1suwB1 LYS 236 HG3 0.05 -0.02 -0.04 -0.04 1.46 1.41 1suwB1 LYS 236 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1suwB1 LYS 236 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 1suwB1 LYS 236 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 1suwB1 LYS 236 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1suwB1 ARG 237 H 0.13 0.42 -0.59 -0.55 8.46 7.86 1suwB1 ARG 237 HA -0.01 0.08 0.26 -0.75 4.34 3.92 1suwB1 ARG 237 HB2 0.17 0.21 0.13 -0.04 1.90 2.37 1suwB1 ARG 237 HB3 0.30 -0.05 0.05 -0.04 1.80 2.06 1suwB1 ARG 237 HG2 -0.13 -0.04 -0.04 -0.04 1.67 1.42 1suwB1 ARG 237 HG3 -0.11 0.06 0.04 -0.04 1.67 1.62 1suwB1 ARG 237 HD2 0.26 0.01 0.02 -0.04 3.22 3.47 1suwB1 ARG 237 HD3 -0.18 -0.05 -0.04 -0.04 3.22 2.91 1suwB1 PHE 238 H 0.35 0.18 -0.19 -0.55 8.34 8.13 1suwB1 PHE 238 HA 0.03 0.08 0.44 -0.75 4.62 4.41 1suwB1 PHE 238 HB2 0.25 0.03 0.10 -0.04 3.15 3.49 1suwB1 PHE 238 HB3 0.15 -0.01 0.09 -0.04 3.06 3.26 1suwB1 PHE 238 HD2 0.17 -0.03 -0.05 -0.04 7.28 7.34 1suwB1 PHE 238 HE2 0.17 -0.00 -0.02 -0.04 7.38 7.49 1suwB1 PHE 238 HZ 0.24 0.03 -0.02 -0.04 7.32 7.53 1suwB1 ARG 239 H 0.24 0.11 -0.07 -0.55 8.46 8.19 1suwB1 ARG 239 HA 0.15 0.07 0.42 -0.75 4.34 4.23 1suwB1 ARG 239 HB2 0.10 0.02 0.07 -0.04 1.90 2.04 1suwB1 ARG 239 HB3 0.18 -0.00 0.11 -0.04 1.80 2.04 1suwB1 ARG 239 HG2 0.11 -0.04 0.09 -0.04 1.67 1.78 1suwB1 ARG 239 HG3 0.07 0.12 0.02 -0.04 1.67 1.84 1suwB1 ARG 239 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.20 1suwB1 ARG 239 HD3 0.05 0.01 -0.09 -0.04 3.22 3.14 1suwB1 ASN 240 H 0.02 0.69 -0.24 -0.55 8.53 8.46 1suwB1 ASN 240 HA -0.01 0.01 0.41 -0.75 4.76 4.41 1suwB1 ASN 240 HB2 -0.06 0.17 -0.00 -0.04 2.88 2.94 1suwB1 ASN 240 HB3 -0.07 -0.07 -0.04 -0.04 2.79 2.57 1suwB1 ASN 240 HD21 -0.01 -0.05 -0.08 -0.04 7.03 6.86 1suwB1 ASN 240 HD22 -0.04 0.06 -0.15 -0.04 7.74 7.56 1suwB1 LEU 241 H -0.20 0.38 -0.33 -0.55 8.37 7.67 1suwB1 LEU 241 HA -0.29 -0.02 0.36 -0.75 4.35 3.65 1suwB1 LEU 241 HB2 -0.43 0.13 0.24 -0.04 1.64 1.55 1suwB1 LEU 241 HB3 -1.12 0.07 0.19 -0.04 1.64 0.74 1suwB1 LEU 241 HG -0.44 -0.03 0.01 -0.04 1.64 1.15 1suwB1 LEU 241 HD13 -1.19 -0.01 -0.16 -0.04 0.93 -0.47 1suwB1 LEU 241 HD23 -0.34 -0.02 -0.08 -0.04 0.89 0.41 1suwB1 PHE 242 H -0.37 0.28 -0.13 -0.55 8.34 7.58 1suwB1 PHE 242 HA -0.09 0.06 0.38 -0.75 4.62 4.21 1suwB1 PHE 242 HB2 -0.10 0.06 0.06 -0.04 3.15 3.13 1suwB1 PHE 242 HB3 -0.07 0.01 0.06 -0.04 3.06 3.01 1suwB1 PHE 242 HD2 -0.18 0.06 0.05 -0.04 7.28 7.17 1suwB1 PHE 242 HE2 -0.76 0.00 -0.04 -0.04 7.38 6.55 1suwB1 PHE 242 HZ -0.38 -0.04 -0.01 -0.04 7.32 6.85 1suwB1 GLY 243 H 0.02 0.26 -0.25 -0.55 8.43 7.92 1suwB1 GLY 243 HA2 0.02 0.08 0.51 -0.51 4.01 4.11 1suwB1 GLY 243 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1suwB1 LYS 244 H -0.08 0.57 -0.04 -0.55 8.42 8.31 1suwB1 LYS 244 HA -0.07 0.02 0.38 -0.75 4.32 3.89 1suwB1 LYS 244 HB2 -0.15 0.18 0.06 -0.04 1.87 1.92 1suwB1 LYS 244 HB3 -0.13 -0.17 -0.07 -0.04 1.79 1.38 1suwB1 LYS 244 HG2 -0.08 -0.08 -0.03 -0.04 1.46 1.23 1suwB1 LYS 244 HG3 -0.09 0.24 0.05 -0.04 1.46 1.62 1suwB1 LYS 244 HD2 -0.14 0.06 -0.18 -0.04 1.69 1.39 1suwB1 LYS 244 HD3 -0.14 -0.19 -0.31 -0.04 1.68 1.00 1suwB1 LYS 244 HE2 -0.08 -0.12 -0.08 -0.04 2.99 2.66 1suwB1 LYS 244 HE3 -0.08 -0.01 -0.08 -0.04 2.99 2.78 1suwB1 VAL 245 H -0.10 0.42 -0.26 -0.55 8.24 7.75 1suwB1 VAL 245 HA -0.19 0.01 0.47 -0.75 4.13 3.68 1suwB1 VAL 245 HB -0.03 0.09 0.09 -0.04 2.12 2.23 1suwB1 VAL 245 HG13 0.12 -0.00 -0.12 -0.04 0.97 0.93 1suwB1 VAL 245 HG23 -0.16 0.03 -0.01 -0.04 0.95 0.76 1suwB1 ARG 246 H -0.00 0.33 -0.21 -0.55 8.46 8.03 1suwB1 ARG 246 HA 0.05 0.07 0.40 -0.75 4.34 4.10 1suwB1 ARG 246 HB2 0.01 0.10 0.11 -0.04 1.90 2.08 1suwB1 ARG 246 HB3 0.02 -0.04 0.08 -0.04 1.80 1.82 1suwB1 ARG 246 HG2 0.05 -0.03 0.05 -0.04 1.67 1.70 1suwB1 ARG 246 HG3 0.05 0.17 0.12 -0.04 1.67 1.97 1suwB1 ARG 246 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 1suwB1 ARG 246 HD3 0.02 -0.03 0.02 -0.04 3.22 3.20 1suwB1 SER 247 H -0.04 0.20 -0.59 -0.55 8.46 7.48 1suwB1 SER 247 HA -0.02 0.18 0.75 -0.75 4.49 4.65 1suwB1 SER 247 HB2 -0.03 -0.09 0.05 -0.04 3.95 3.84 1suwB1 SER 247 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.84 1suwB1 ILE 248 H -0.09 0.34 -0.29 -0.55 8.25 7.66 1suwB1 ILE 248 HA -0.12 -0.15 0.36 -0.75 4.18 3.51 1suwB1 ILE 248 HB -0.27 0.22 0.12 -0.04 1.89 1.92 1suwB1 ILE 248 HG12 -0.24 -0.18 0.05 -0.04 1.49 1.09 1suwB1 ILE 248 HG13 -0.24 0.19 0.19 -0.04 1.21 1.31 1suwB1 ILE 248 HG23 -0.30 -0.04 -0.14 -0.04 0.93 0.40 1suwB1 ILE 248 HD13 -0.63 0.00 0.06 -0.04 0.88 0.27 1suwB1 GLY 249 H -0.08 -0.05 0.09 -0.55 8.43 7.85 1suwB1 GLY 249 HA2 -0.01 0.10 0.16 -0.51 4.01 3.75 1suwB1 GLY 249 HA3 -0.02 0.18 0.28 -0.51 4.01 3.94