============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 5 1.000 67.522 20.972 -1.394 -99.200 -91.000 PHE 7 1.000 63.019 22.224 -3.381 -99.200 -91.000 TYR 10 0.840 56.885 18.186 2.815 -99.200 -91.000 PHE 16 1.000 48.064 22.227 -0.063 -99.200 -91.000 TRP 33 1.040 67.169 20.555 -16.190 -99.200 -91.000 TRP6 33 1.020 66.298 18.815 -14.842 -99.200 -91.000 HIS 38 0.900 53.956 11.841 -8.226 -99.200 -91.000 HIS 49 0.900 74.934 28.847 -10.733 -99.200 -91.000 PHE 51 1.000 74.261 23.596 -0.169 -99.200 -91.000 TYR 58 0.840 63.917 27.910 5.805 -99.200 -91.000 HIS 60 0.900 61.982 34.789 -2.036 -99.200 -91.000 HIS 67 0.900 55.284 24.726 11.092 -99.200 -91.000 PHE 74 1.000 71.231 20.890 -0.317 -99.200 -91.000 TYR 87 0.840 72.508 28.350 -15.747 -99.200 -91.000 PHE 106 1.000 73.997 18.413 9.639 -99.200 -91.000 TYR 109 0.840 72.511 9.596 5.221 -99.200 -91.000 TYR 116 0.840 79.986 5.391 7.662 -99.200 -91.000 PHE 133 1.000 76.339 19.894 17.582 -99.200 -91.000 HIS 138 0.900 68.795 7.523 19.398 -99.200 -91.000 TYR 139 0.840 68.446 6.362 14.017 -99.200 -91.000 HIS 148 0.900 70.704 35.362 4.801 -99.200 -91.000 PHE 151 1.000 69.180 26.995 3.517 -99.200 -91.000 PHE 158 1.000 76.709 18.658 -1.030 -99.200 -91.000 HIS 167 0.900 76.535 8.900 -4.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7hB1 ARG 9 HA 0.02 -0.09 0.24 -0.75 4.34 3.76 1s7hB1 ARG 9 HB2 0.01 0.00 0.08 -0.04 1.90 1.96 1s7hB1 ARG 9 HB3 0.02 -0.05 0.16 -0.04 1.80 1.89 1s7hB1 ARG 9 HG2 0.05 -0.06 -0.12 -0.04 1.67 1.50 1s7hB1 ARG 9 HG3 0.03 0.00 0.02 -0.04 1.67 1.68 1s7hB1 ARG 9 HD2 0.01 -0.01 0.02 -0.04 3.22 3.21 1s7hB1 ARG 9 HD3 0.02 -0.06 0.01 -0.04 3.22 3.14 1s7hB1 ILE 10 H 0.03 0.10 0.14 -0.55 8.25 7.97 1s7hB1 ILE 10 HA 0.07 0.15 0.87 -0.75 4.18 4.52 1s7hB1 ILE 10 HB 0.03 -0.07 0.09 -0.04 1.89 1.90 1s7hB1 ILE 10 HG12 0.01 0.00 -0.07 -0.04 1.49 1.39 1s7hB1 ILE 10 HG13 0.00 -0.04 -0.00 -0.04 1.21 1.13 1s7hB1 ILE 10 HG23 0.06 0.06 -0.04 -0.04 0.93 0.97 1s7hB1 ILE 10 HD13 -0.05 0.03 -0.02 -0.04 0.88 0.81 1s7hB1 ALA 11 H 0.14 0.36 0.36 -0.55 8.40 8.71 1s7hB1 ALA 11 HA 0.26 0.24 0.96 -0.75 4.34 5.05 1s7hB1 ALA 11 HB3 0.25 -0.03 -0.07 -0.04 1.41 1.53 1s7hB1 GLY 12 H 0.26 0.56 0.47 -0.55 8.43 9.17 1s7hB1 GLY 12 HA2 0.20 0.39 1.09 -0.51 4.01 5.18 1s7hB1 GLY 12 HA3 0.18 -0.04 0.40 -0.51 4.01 4.04 1s7hB1 PHE 13 H 0.19 0.30 0.22 -0.55 8.34 8.50 1s7hB1 PHE 13 HA -0.26 0.30 0.72 -0.75 4.62 4.62 1s7hB1 PHE 13 HB2 -0.36 0.06 -0.18 -0.04 3.15 2.63 1s7hB1 PHE 13 HB3 -0.18 -0.07 0.10 -0.04 3.06 2.87 1s7hB1 PHE 13 HD2 -0.82 0.05 -0.29 -0.04 7.28 6.18 1s7hB1 PHE 13 HE2 -0.61 -0.01 -0.29 -0.04 7.38 6.42 1s7hB1 PHE 13 HZ -0.22 -0.01 -0.24 -0.04 7.32 6.81 1s7hB1 ARG 14 H -0.04 0.39 0.25 -0.55 8.46 8.51 1s7hB1 ARG 14 HA -0.11 0.22 0.86 -0.75 4.34 4.56 1s7hB1 ARG 14 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 1s7hB1 ARG 14 HB3 -0.05 -0.03 0.24 -0.04 1.80 1.92 1s7hB1 ARG 14 HG2 -0.12 0.03 -0.21 -0.04 1.67 1.33 1s7hB1 ARG 14 HG3 -0.11 0.02 -0.13 -0.04 1.67 1.41 1s7hB1 ARG 14 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1s7hB1 ARG 14 HD3 -0.05 -0.02 -0.10 -0.04 3.22 3.01 1s7hB1 PHE 15 H -0.41 0.79 0.48 -0.55 8.34 8.65 1s7hB1 PHE 15 HA -0.42 0.21 1.11 -0.75 4.62 4.77 1s7hB1 PHE 15 HB2 -0.47 -0.02 -0.04 -0.04 3.15 2.58 1s7hB1 PHE 15 HB3 -2.02 -0.07 -0.28 -0.04 3.06 0.64 1s7hB1 PHE 15 HD2 -0.41 0.13 -0.09 -0.04 7.28 6.87 1s7hB1 PHE 15 HE2 -0.09 -0.03 -0.20 -0.04 7.38 7.02 1s7hB1 PHE 15 HZ -0.06 -0.01 -0.15 -0.04 7.32 7.07 1s7hB1 SER 16 H -0.12 0.50 0.39 -0.55 8.46 8.69 1s7hB1 SER 16 HA -0.58 0.05 0.79 -0.75 4.49 3.99 1s7hB1 SER 16 HB2 -0.35 -0.02 0.09 -0.04 3.95 3.62 1s7hB1 SER 16 HB3 -0.74 0.05 0.07 -0.04 3.93 3.27 1s7hB1 LEU 17 H -0.39 0.21 0.19 -0.55 8.37 7.84 1s7hB1 LEU 17 HA -0.11 0.26 0.96 -0.75 4.35 4.70 1s7hB1 LEU 17 HB2 -0.00 -0.05 0.02 -0.04 1.64 1.56 1s7hB1 LEU 17 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.56 1s7hB1 LEU 17 HG 0.04 0.00 -0.14 -0.04 1.64 1.50 1s7hB1 LEU 17 HD13 0.18 0.04 -0.11 -0.04 0.93 0.99 1s7hB1 LEU 17 HD23 0.09 0.00 -0.11 -0.04 0.89 0.84 1s7hB1 TYR 18 H -0.01 0.65 0.26 -0.55 8.29 8.64 1s7hB1 TYR 18 HA -0.04 0.25 1.01 -0.75 4.56 5.02 1s7hB1 TYR 18 HB2 -0.04 -0.07 0.22 -0.04 3.06 3.12 1s7hB1 TYR 18 HB3 -0.07 0.00 0.00 -0.04 2.98 2.87 1s7hB1 TYR 18 HD2 -0.04 0.02 -0.09 -0.04 7.15 7.00 1s7hB1 TYR 18 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.73 1s7hB1 PRO 19 HA 0.01 0.26 0.88 -0.51 4.44 5.08 1s7hB1 PRO 19 HB2 0.10 -0.02 -0.00 -0.04 2.28 2.31 1s7hB1 PRO 19 HB3 0.06 0.06 -0.03 -0.04 2.02 2.06 1s7hB1 PRO 19 HG2 0.30 -0.11 0.23 -0.04 2.03 2.41 1s7hB1 PRO 19 HG3 0.15 0.10 0.10 -0.04 2.03 2.34 1s7hB1 PRO 19 HD2 0.09 0.13 0.19 -0.04 3.68 4.04 1s7hB1 PRO 19 HD3 0.05 0.14 -0.26 -0.04 3.65 3.54 1s7hB1 MET 20 H -0.05 0.59 0.24 -0.55 8.47 8.70 1s7hB1 MET 20 HA 0.01 0.04 0.50 -0.75 4.52 4.31 1s7hB1 MET 20 HB2 0.05 0.16 0.19 -0.04 2.15 2.50 1s7hB1 MET 20 HB3 0.13 -0.05 0.23 -0.04 2.03 2.31 1s7hB1 MET 20 HG2 0.13 -0.02 0.00 -0.04 2.63 2.71 1s7hB1 MET 20 HG3 0.03 -0.03 0.00 -0.04 2.56 2.52 1s7hB1 MET 20 HE3 -0.20 0.02 -0.04 -0.04 2.10 1.83 1s7hB1 THR 21 H 0.09 0.72 0.19 -0.55 8.28 8.72 1s7hB1 THR 21 HA 0.08 0.12 0.58 -0.75 4.39 4.42 1s7hB1 THR 21 HB 0.07 0.18 -0.07 -0.04 4.32 4.46 1s7hB1 THR 21 HG23 0.10 -0.02 -0.39 -0.04 1.22 0.87 1s7hB1 ASP 22 H 0.08 0.20 0.15 -0.55 8.40 8.28 1s7hB1 ASP 22 HA 0.21 0.14 0.51 -0.75 4.63 4.73 1s7hB1 ASP 22 HB2 0.06 0.00 0.15 -0.04 2.71 2.88 1s7hB1 ASP 22 HB3 0.06 0.02 0.06 -0.04 2.70 2.79 1s7hB1 ASP 23 H 0.08 0.10 -0.31 -0.55 8.40 7.73 1s7hB1 ASP 23 HA -0.09 0.19 0.85 -0.75 4.63 4.82 1s7hB1 ASP 23 HB2 -0.00 0.03 0.01 -0.04 2.71 2.71 1s7hB1 ASP 23 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 1s7hB1 PHE 24 H 0.16 0.37 -0.39 -0.55 8.34 7.92 1s7hB1 PHE 24 HA 0.00 0.06 0.46 -0.75 4.62 4.39 1s7hB1 PHE 24 HB2 0.01 0.00 0.13 -0.04 3.15 3.25 1s7hB1 PHE 24 HB3 0.01 0.33 0.23 -0.04 3.06 3.60 1s7hB1 PHE 24 HD2 0.01 0.10 -0.01 -0.04 7.28 7.33 1s7hB1 PHE 24 HE2 0.01 0.01 0.05 -0.04 7.38 7.41 1s7hB1 PHE 24 HZ 0.01 -0.00 0.04 -0.04 7.32 7.32 1s7hB1 ILE 25 H -1.03 0.16 -0.04 -0.55 8.25 6.78 1s7hB1 ILE 25 HA -0.13 0.11 0.42 -0.75 4.18 3.83 1s7hB1 ILE 25 HB -0.41 -0.02 0.06 -0.04 1.89 1.48 1s7hB1 ILE 25 HG12 -0.17 0.05 0.05 -0.04 1.49 1.38 1s7hB1 ILE 25 HG13 -1.35 -0.03 0.08 -0.04 1.21 -0.14 1s7hB1 ILE 25 HG23 -0.13 0.01 -0.09 -0.04 0.93 0.69 1s7hB1 ILE 25 HD13 -0.17 0.01 0.03 -0.04 0.88 0.71 1s7hB1 SER 26 H -0.17 0.07 -0.47 -0.55 8.46 7.34 1s7hB1 SER 26 HA -0.07 0.08 0.42 -0.75 4.49 4.17 1s7hB1 SER 26 HB2 -0.07 -0.02 0.05 -0.04 3.95 3.87 1s7hB1 SER 26 HB3 -0.06 0.14 0.13 -0.04 3.93 4.09 1s7hB1 VAL 27 H -0.02 0.43 0.01 -0.55 8.24 8.11 1s7hB1 VAL 27 HA -0.00 0.02 0.32 -0.75 4.13 3.71 1s7hB1 VAL 27 HB 0.06 0.05 0.16 -0.04 2.12 2.35 1s7hB1 VAL 27 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 1s7hB1 VAL 27 HG23 0.03 0.10 0.05 -0.04 0.95 1.09 1s7hB1 ILE 28 H 0.02 0.62 -0.22 -0.55 8.25 8.12 1s7hB1 ILE 28 HA 0.02 -0.01 0.34 -0.75 4.18 3.78 1s7hB1 ILE 28 HB 0.01 0.03 0.14 -0.04 1.89 2.03 1s7hB1 ILE 28 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.39 1s7hB1 ILE 28 HG13 0.09 0.09 0.07 -0.04 1.21 1.41 1s7hB1 ILE 28 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1s7hB1 ILE 28 HD13 0.11 -0.01 -0.01 -0.04 0.88 0.93 1s7hB1 LYS 29 H -0.03 0.43 -0.06 -0.55 8.42 8.21 1s7hB1 LYS 29 HA -0.03 -0.05 0.29 -0.75 4.32 3.79 1s7hB1 LYS 29 HB2 -0.04 0.02 0.17 -0.04 1.87 1.98 1s7hB1 LYS 29 HB3 -0.04 0.12 0.18 -0.04 1.79 2.01 1s7hB1 LYS 29 HG2 -0.04 0.00 -0.25 -0.04 1.46 1.14 1s7hB1 LYS 29 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 1s7hB1 LYS 29 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.58 1s7hB1 LYS 29 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1s7hB1 LYS 29 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 1s7hB1 LYS 29 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1s7hB1 SER 30 H -0.03 0.58 -0.40 -0.55 8.46 8.06 1s7hB1 SER 30 HA -0.05 -0.02 0.41 -0.75 4.49 4.08 1s7hB1 SER 30 HB2 -0.04 -0.03 0.02 -0.04 3.95 3.86 1s7hB1 SER 30 HB3 -0.03 0.17 0.16 -0.04 3.93 4.20 1s7hB1 ALA 31 H -0.01 0.49 0.09 -0.55 8.40 8.43 1s7hB1 ALA 31 HA -0.02 -0.04 0.31 -0.75 4.34 3.83 1s7hB1 ALA 31 HB3 0.06 0.04 0.11 -0.04 1.41 1.57 1s7hB1 LEU 32 H 0.01 0.48 -0.44 -0.55 8.37 7.87 1s7hB1 LEU 32 HA 0.05 0.00 0.45 -0.75 4.35 4.11 1s7hB1 LEU 32 HB2 -0.00 0.12 -0.04 -0.04 1.64 1.68 1s7hB1 LEU 32 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 1s7hB1 LEU 32 HG 0.06 0.06 -0.10 -0.04 1.64 1.61 1s7hB1 LEU 32 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.72 1s7hB1 LEU 32 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 1s7hB1 LYS 33 H -0.04 0.78 -0.18 -0.55 8.42 8.42 1s7hB1 LYS 33 HA -0.04 0.05 0.70 -0.75 4.32 4.28 1s7hB1 LYS 33 HB2 -0.04 0.02 0.14 -0.04 1.87 1.94 1s7hB1 LYS 33 HB3 -0.07 0.20 0.32 -0.04 1.79 2.20 1s7hB1 LYS 33 HG2 -0.05 -0.06 -0.02 -0.04 1.46 1.29 1s7hB1 LYS 33 HG3 -0.07 -0.02 -0.25 -0.04 1.46 1.08 1s7hB1 LYS 33 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1s7hB1 LYS 33 HD3 -0.04 0.03 0.07 -0.04 1.68 1.69 1s7hB1 LYS 33 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1s7hB1 LYS 33 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1s7hB1 LYS 34 H -0.15 0.42 0.03 -0.55 8.42 8.17 1s7hB1 LYS 34 HA -0.16 0.02 0.31 -0.75 4.32 3.74 1s7hB1 LYS 34 HB2 -1.06 0.07 -0.02 -0.04 1.87 0.81 1s7hB1 LYS 34 HB3 -0.90 -0.04 0.10 -0.04 1.79 0.90 1s7hB1 LYS 34 HG2 -0.23 -0.03 -0.02 -0.04 1.46 1.14 1s7hB1 LYS 34 HG3 -0.23 0.06 -0.05 -0.04 1.46 1.21 1s7hB1 LYS 34 HD2 -0.36 -0.01 -0.12 -0.04 1.69 1.16 1s7hB1 LYS 34 HD3 -0.38 -0.00 -0.04 -0.04 1.68 1.22 1s7hB1 LYS 34 HE2 -0.11 -0.03 -0.10 -0.04 2.99 2.71 1s7hB1 LYS 34 HE3 -0.08 0.04 -0.08 -0.04 2.99 2.82 1s7hB1 THR 35 H -0.00 0.16 -1.13 -0.55 8.28 6.76 1s7hB1 THR 35 HA 0.17 0.10 0.85 -0.75 4.39 4.75 1s7hB1 THR 35 HB 0.06 0.07 -0.06 -0.04 4.32 4.35 1s7hB1 THR 35 HG23 0.02 -0.05 -0.28 -0.04 1.22 0.87 1s7hB1 ASP 36 H 0.03 0.13 0.02 -0.55 8.40 8.03 1s7hB1 ASP 36 HA -0.03 0.19 0.58 -0.75 4.63 4.62 1s7hB1 ASP 36 HB2 -0.01 0.12 0.03 -0.04 2.71 2.80 1s7hB1 ASP 36 HB3 -0.02 -0.10 0.13 -0.04 2.70 2.67 1s7hB1 THR 37 H -0.04 0.52 0.13 -0.55 8.28 8.34 1s7hB1 THR 37 HA -0.06 0.05 0.51 -0.75 4.39 4.14 1s7hB1 THR 37 HB -0.04 0.00 0.13 -0.04 4.32 4.38 1s7hB1 THR 37 HG23 0.00 0.04 -0.12 -0.04 1.22 1.11 1s7hB1 SER 38 H -0.11 0.07 -0.77 -0.55 8.46 7.10 1s7hB1 SER 38 HA -0.16 0.14 0.43 -0.75 4.49 4.15 1s7hB1 SER 38 HB2 -0.12 0.03 0.05 -0.04 3.95 3.88 1s7hB1 SER 38 HB3 -0.08 0.01 0.05 -0.04 3.93 3.86 1s7hB1 LYS 39 H -0.28 0.12 -0.33 -0.55 8.42 7.38 1s7hB1 LYS 39 HA -1.40 0.20 0.72 -0.75 4.32 3.08 1s7hB1 LYS 39 HB2 -0.34 0.00 0.05 -0.04 1.87 1.54 1s7hB1 LYS 39 HB3 -1.09 -0.05 0.11 -0.04 1.79 0.72 1s7hB1 LYS 39 HG2 -0.28 -0.07 -0.07 -0.04 1.46 1.01 1s7hB1 LYS 39 HG3 -0.35 -0.02 0.08 -0.04 1.46 1.14 1s7hB1 LYS 39 HD2 -0.32 0.03 0.10 -0.04 1.69 1.45 1s7hB1 LYS 39 HD3 -0.22 0.06 0.01 -0.04 1.68 1.49 1s7hB1 LYS 39 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 1s7hB1 LYS 39 HE3 0.12 0.02 0.05 -0.04 2.99 3.14 1s7hB1 VAL 40 H -0.22 0.47 -0.39 -0.55 8.24 7.56 1s7hB1 VAL 40 HA 0.20 0.14 0.83 -0.75 4.13 4.54 1s7hB1 VAL 40 HB 0.17 0.01 -0.19 -0.04 2.12 2.07 1s7hB1 VAL 40 HG13 0.15 -0.04 -0.47 -0.04 0.97 0.56 1s7hB1 VAL 40 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.76 1s7hB1 TRP 41 H 0.42 0.60 0.28 -0.55 7.97 8.72 1s7hB1 TRP 41 HA 0.06 0.06 0.55 -0.75 4.62 4.53 1s7hB1 TRP 41 HB2 0.12 -0.08 -0.22 -0.04 3.23 3.01 1s7hB1 TRP 41 HB3 0.10 0.17 0.06 -0.04 3.23 3.52 1s7hB1 TRP 41 HD1 0.07 0.01 -0.06 -0.04 7.22 7.20 1s7hB1 TRP 41 HE1 0.04 -0.03 0.01 -0.04 10.20 10.18 1s7hB1 TRP 41 HE3 0.06 -0.08 -0.19 -0.04 7.59 7.33 1s7hB1 TRP 41 HZ2 0.02 -0.05 -0.02 -0.04 7.44 7.36 1s7hB1 TRP 41 HZ3 0.03 -0.06 -0.16 -0.04 7.13 6.91 1s7hB1 TRP 41 HH2 0.02 -0.05 -0.08 -0.04 7.19 7.04 1s7hB1 THR 42 H -0.58 0.15 0.23 -0.55 8.28 7.53 1s7hB1 THR 42 HA -0.23 0.41 1.14 -0.75 4.39 4.96 1s7hB1 THR 42 HB -0.24 -0.01 0.07 -0.04 4.32 4.09 1s7hB1 THR 42 HG23 -0.13 -0.01 -0.08 -0.04 1.22 0.96 1s7hB1 LYS 43 H -0.26 0.32 0.22 -0.55 8.42 8.15 1s7hB1 LYS 43 HA -0.34 0.04 0.53 -0.75 4.32 3.80 1s7hB1 LYS 43 HB2 -0.86 0.14 -0.02 -0.04 1.87 1.09 1s7hB1 LYS 43 HB3 -0.15 -0.04 0.03 -0.04 1.79 1.59 1s7hB1 LYS 43 HG2 -0.02 -0.02 -0.29 -0.04 1.46 1.09 1s7hB1 LYS 43 HG3 -0.09 0.02 0.07 -0.04 1.46 1.41 1s7hB1 LYS 43 HD2 0.27 0.01 -0.01 -0.04 1.69 1.92 1s7hB1 LYS 43 HD3 0.35 -0.02 -0.06 -0.04 1.68 1.91 1s7hB1 LYS 43 HE2 0.14 -0.02 -0.03 -0.04 2.99 3.04 1s7hB1 LYS 43 HE3 0.09 -0.04 -0.08 -0.04 2.99 2.93 1s7hB1 THR 44 H -0.13 0.19 0.20 -0.55 8.28 7.99 1s7hB1 THR 44 HA -0.12 0.29 1.26 -0.75 4.39 5.07 1s7hB1 THR 44 HB -0.09 -0.03 0.08 -0.04 4.32 4.24 1s7hB1 THR 44 HG23 -0.10 0.03 -0.09 -0.04 1.22 1.02 1s7hB1 ASP 45 H -0.06 0.62 0.31 -0.55 8.40 8.72 1s7hB1 ASP 45 HA 0.03 0.18 0.71 -0.75 4.63 4.79 1s7hB1 ASP 45 HB2 0.20 -0.10 0.22 -0.04 2.71 2.99 1s7hB1 ASP 45 HB3 0.05 0.09 -0.03 -0.04 2.70 2.77 1s7hB1 HIS 46 H 0.51 0.12 0.16 -0.55 8.41 8.66 1s7hB1 HIS 46 HA -0.03 0.13 0.43 -0.75 4.63 4.41 1s7hB1 HIS 46 HB2 -0.01 0.05 0.06 -0.04 3.26 3.32 1s7hB1 HIS 46 HB3 -0.01 0.01 0.13 -0.04 3.20 3.28 1s7hB1 HIS 46 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.94 1s7hB1 HIS 46 HE1 -0.01 0.03 0.04 -0.04 7.75 7.77 1s7hB1 ILE 47 H -0.38 -0.02 -0.07 -0.55 8.25 7.23 1s7hB1 ILE 47 HA -0.17 0.19 0.66 -0.75 4.18 4.10 1s7hB1 ILE 47 HB -0.26 -0.04 0.05 -0.04 1.89 1.60 1s7hB1 ILE 47 HG12 -0.32 0.06 -0.03 -0.04 1.49 1.15 1s7hB1 ILE 47 HG13 -1.21 -0.13 -0.02 -0.04 1.21 -0.19 1s7hB1 ILE 47 HG23 -0.11 0.01 -0.08 -0.04 0.93 0.71 1s7hB1 ILE 47 HD13 -0.25 0.01 -0.01 -0.04 0.88 0.58 1s7hB1 SER 48 H -0.13 0.00 -0.04 -0.55 8.46 7.74 1s7hB1 SER 48 HA -0.27 0.16 0.60 -0.75 4.49 4.23 1s7hB1 SER 48 HB2 -0.30 0.31 0.17 -0.04 3.95 4.08 1s7hB1 SER 48 HB3 -0.18 0.09 -0.32 -0.04 3.93 3.48 1s7hB1 THR 49 H -0.60 0.75 0.41 -0.55 8.28 8.29 1s7hB1 THR 49 HA -0.21 0.25 1.15 -0.75 4.39 4.83 1s7hB1 THR 49 HB -1.10 -0.01 0.09 -0.04 4.32 3.26 1s7hB1 THR 49 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.92 1s7hB1 VAL 50 H -0.06 0.62 0.36 -0.55 8.24 8.61 1s7hB1 VAL 50 HA 0.04 0.25 1.10 -0.75 4.13 4.77 1s7hB1 VAL 50 HB 0.06 -0.04 -0.03 -0.04 2.12 2.06 1s7hB1 VAL 50 HG13 0.26 0.05 0.03 -0.04 0.97 1.27 1s7hB1 VAL 50 HG23 0.17 -0.00 -0.19 -0.04 0.95 0.89 1s7hB1 LEU 51 H 0.18 0.32 0.17 -0.55 8.37 8.50 1s7hB1 LEU 51 HA 0.20 0.31 0.94 -0.75 4.35 5.05 1s7hB1 LEU 51 HB2 0.21 -0.05 0.07 -0.04 1.64 1.83 1s7hB1 LEU 51 HB3 0.16 -0.03 -0.06 -0.04 1.64 1.67 1s7hB1 LEU 51 HG 0.33 0.11 -0.11 -0.04 1.64 1.94 1s7hB1 LEU 51 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 1s7hB1 LEU 51 HD23 0.17 0.03 -0.26 -0.04 0.89 0.79 1s7hB1 ARG 52 H 0.37 0.59 0.26 -0.55 8.46 9.13 1s7hB1 ARG 52 HA 0.22 0.30 1.14 -0.75 4.34 5.25 1s7hB1 ARG 52 HB2 0.44 0.08 0.27 -0.04 1.90 2.64 1s7hB1 ARG 52 HB3 0.13 0.04 0.21 -0.04 1.80 2.13 1s7hB1 ARG 52 HG2 0.13 0.02 0.01 -0.04 1.67 1.79 1s7hB1 ARG 52 HG3 0.27 -0.16 -0.42 -0.04 1.67 1.32 1s7hB1 ARG 52 HD2 0.05 -0.14 -0.09 -0.04 3.22 3.00 1s7hB1 ARG 52 HD3 -0.11 0.01 -0.01 -0.04 3.22 3.07 1s7hB1 GLY 53 H 0.20 0.51 0.21 -0.55 8.43 8.81 1s7hB1 GLY 53 HA2 0.26 0.05 0.65 -0.51 4.01 4.46 1s7hB1 GLY 53 HA3 0.30 -0.00 0.52 -0.51 4.01 4.32 1s7hB1 SER 54 H 0.11 0.07 0.25 -0.55 8.46 8.35 1s7hB1 SER 54 HA 0.06 0.29 0.82 -0.75 4.49 4.92 1s7hB1 SER 54 HB2 -0.05 0.04 0.26 -0.04 3.95 4.15 1s7hB1 SER 54 HB3 -0.12 0.17 0.22 -0.04 3.93 4.16 1s7hB1 ILE 55 H 0.09 0.27 0.21 -0.55 8.25 8.26 1s7hB1 ILE 55 HA 0.25 0.11 0.39 -0.75 4.18 4.18 1s7hB1 ILE 55 HB 0.08 -0.02 0.12 -0.04 1.89 2.03 1s7hB1 ILE 55 HG12 0.40 0.04 0.03 -0.04 1.49 1.91 1s7hB1 ILE 55 HG13 0.17 -0.01 0.12 -0.04 1.21 1.45 1s7hB1 ILE 55 HG23 0.12 0.02 -0.09 -0.04 0.93 0.94 1s7hB1 ILE 55 HD13 0.12 0.03 -0.01 -0.04 0.88 0.98 1s7hB1 ASP 56 H 0.02 0.08 -0.15 -0.55 8.40 7.81 1s7hB1 ASP 56 HA 0.08 0.12 0.31 -0.75 4.63 4.39 1s7hB1 ASP 56 HB2 -0.11 -0.06 0.08 -0.04 2.71 2.57 1s7hB1 ASP 56 HB3 0.07 0.06 -0.09 -0.04 2.70 2.70 1s7hB1 HIS 57 H -0.00 0.06 -0.14 -0.55 8.41 7.78 1s7hB1 HIS 57 HA 0.08 0.06 0.39 -0.75 4.63 4.40 1s7hB1 HIS 57 HB2 0.15 -0.14 0.13 -0.04 3.26 3.36 1s7hB1 HIS 57 HB3 0.09 0.06 -0.12 -0.04 3.20 3.19 1s7hB1 HIS 57 HD2 0.09 -0.06 -0.18 -0.04 6.97 6.78 1s7hB1 HIS 57 HE1 0.29 0.02 3.69 -0.04 7.75 11.70 1s7hB1 VAL 58 H 0.21 0.56 -0.25 -0.55 8.24 8.20 1s7hB1 VAL 58 HA 0.14 0.01 0.27 -0.75 4.13 3.80 1s7hB1 VAL 58 HB 0.18 0.10 -0.02 -0.04 2.12 2.34 1s7hB1 VAL 58 HG13 0.12 0.01 -0.35 -0.04 0.97 0.71 1s7hB1 VAL 58 HG23 0.20 0.02 -0.30 -0.04 0.95 0.82 1s7hB1 PHE 59 H 0.27 0.66 -0.14 -0.55 8.34 8.58 1s7hB1 PHE 59 HA 0.01 0.02 0.38 -0.75 4.62 4.29 1s7hB1 PHE 59 HB2 -0.06 0.24 0.11 -0.04 3.15 3.40 1s7hB1 PHE 59 HB3 -0.04 -0.01 -0.03 -0.04 3.06 2.93 1s7hB1 PHE 59 HD2 -0.20 0.07 0.03 -0.04 7.28 7.14 1s7hB1 PHE 59 HE2 -1.04 -0.03 -0.15 -0.04 7.38 6.12 1s7hB1 PHE 59 HZ -1.40 0.04 -0.18 -0.04 7.32 5.74 1s7hB1 ASP 60 H 0.15 0.19 -0.79 -0.55 8.40 7.41 1s7hB1 ASP 60 HA 0.05 0.05 0.42 -0.75 4.63 4.40 1s7hB1 ASP 60 HB2 0.12 0.11 0.08 -0.04 2.71 2.97 1s7hB1 ASP 60 HB3 0.12 0.21 0.27 -0.04 2.70 3.26 1s7hB1 ALA 61 H 0.05 0.74 0.03 -0.55 8.40 8.68 1s7hB1 ALA 61 HA -0.02 -0.01 0.31 -0.75 4.34 3.86 1s7hB1 ALA 61 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1s7hB1 ALA 62 H -0.02 0.63 -0.19 -0.55 8.40 8.27 1s7hB1 ALA 62 HA -0.12 0.00 0.23 -0.75 4.34 3.71 1s7hB1 ALA 62 HB3 -0.11 0.01 -0.03 -0.04 1.41 1.25 1s7hB1 LYS 63 H -0.16 0.46 -0.36 -0.55 8.42 7.81 1s7hB1 LYS 63 HA -1.49 -0.00 0.35 -0.75 4.32 2.42 1s7hB1 LYS 63 HB2 -0.51 0.08 0.07 -0.04 1.87 1.47 1s7hB1 LYS 63 HB3 -0.28 0.07 0.00 -0.04 1.79 1.54 1s7hB1 LYS 63 HG2 -0.50 -0.03 -0.20 -0.04 1.46 0.68 1s7hB1 LYS 63 HG3 -1.24 -0.03 -0.04 -0.04 1.46 0.11 1s7hB1 LYS 63 HD2 -0.22 -0.05 -0.16 -0.04 1.69 1.22 1s7hB1 LYS 63 HD3 -0.07 0.01 -0.06 -0.04 1.68 1.52 1s7hB1 LYS 63 HE2 -0.05 0.02 -0.10 -0.04 2.99 2.82 1s7hB1 LYS 63 HE3 -0.06 0.02 -0.17 -0.04 2.99 2.75 1s7hB1 ALA 64 H -0.17 0.44 -0.37 -0.55 8.40 7.75 1s7hB1 ALA 64 HA -0.30 0.02 0.34 -0.75 4.34 3.65 1s7hB1 ALA 64 HB3 -0.11 0.02 0.05 -0.04 1.41 1.33 1s7hB1 ILE 65 H -0.09 0.64 -0.13 -0.55 8.25 8.12 1s7hB1 ILE 65 HA 0.06 0.09 0.30 -0.75 4.18 3.88 1s7hB1 ILE 65 HB -0.06 0.07 -0.00 -0.04 1.89 1.86 1s7hB1 ILE 65 HG12 0.06 0.03 -0.13 -0.04 1.49 1.41 1s7hB1 ILE 65 HG13 -0.02 0.20 -0.05 -0.04 1.21 1.30 1s7hB1 ILE 65 HG23 0.13 -0.02 -0.25 -0.04 0.93 0.75 1s7hB1 ILE 65 HD13 -0.00 -0.03 -0.18 -0.04 0.88 0.63 1s7hB1 TYR 66 H 0.01 0.49 -0.26 -0.55 8.29 7.98 1s7hB1 TYR 66 HA 0.02 -0.01 0.27 -0.75 4.56 4.09 1s7hB1 TYR 66 HB2 0.12 0.00 0.02 -0.04 3.06 3.16 1s7hB1 TYR 66 HB3 -0.25 0.09 0.07 -0.04 2.98 2.85 1s7hB1 TYR 66 HD2 0.04 -0.01 -0.15 -0.04 7.15 6.99 1s7hB1 TYR 66 HE2 0.10 0.03 -0.24 -0.04 6.85 6.70 1s7hB1 LEU 67 H -0.13 0.66 -0.15 -0.55 8.37 8.20 1s7hB1 LEU 67 HA -0.16 -0.05 0.22 -0.75 4.35 3.61 1s7hB1 LEU 67 HB2 -0.28 0.18 0.12 -0.04 1.64 1.61 1s7hB1 LEU 67 HB3 -0.23 -0.01 -0.11 -0.04 1.64 1.25 1s7hB1 LEU 67 HG -0.19 0.08 -0.12 -0.04 1.64 1.36 1s7hB1 LEU 67 HD13 -0.12 -0.04 -0.22 -0.04 0.93 0.51 1s7hB1 LEU 67 HD23 -0.44 -0.01 -0.14 -0.04 0.89 0.25 1s7hB1 HIS 68 H -0.23 0.58 -0.20 -0.55 8.41 8.02 1s7hB1 HIS 68 HA -0.05 0.01 0.35 -0.75 4.63 4.19 1s7hB1 HIS 68 HB2 -0.04 0.07 0.18 -0.04 3.26 3.43 1s7hB1 HIS 68 HB3 -0.03 -0.09 -0.02 -0.04 3.20 3.02 1s7hB1 HIS 68 HD2 -0.03 0.06 -0.30 -0.04 6.97 6.66 1s7hB1 HIS 68 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.60 1s7hB1 ALA 69 H 0.05 0.50 -0.01 -0.55 8.40 8.38 1s7hB1 ALA 69 HA -0.00 -0.04 0.34 -0.75 4.34 3.89 1s7hB1 ALA 69 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 1s7hB1 ALA 70 H -0.24 0.71 -0.31 -0.55 8.40 8.01 1s7hB1 ALA 70 HA -0.16 0.06 0.42 -0.75 4.34 3.91 1s7hB1 ALA 70 HB3 -0.44 -0.01 0.02 -0.04 1.41 0.94 1s7hB1 ASN 71 H -0.06 0.62 -0.09 -0.55 8.53 8.45 1s7hB1 ASN 71 HA -0.02 0.00 0.51 -0.75 4.76 4.50 1s7hB1 ASN 71 HB2 0.02 0.18 0.20 -0.04 2.88 3.23 1s7hB1 ASN 71 HB3 0.01 -0.11 0.17 -0.04 2.79 2.82 1s7hB1 ASN 71 HD21 -0.03 -0.12 -0.04 -0.04 7.03 6.81 1s7hB1 ASN 71 HD22 -0.06 0.30 0.14 -0.04 7.74 8.08 1s7hB1 SER 72 H -0.02 0.43 -0.79 -0.55 8.46 7.53 1s7hB1 SER 72 HA -0.00 0.05 0.49 -0.75 4.49 4.27 1s7hB1 SER 72 HB2 0.00 -0.12 0.14 -0.04 3.95 3.93 1s7hB1 SER 72 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 1s7hB1 GLU 73 H -0.00 0.38 -0.46 -0.55 8.60 7.97 1s7hB1 GLU 73 HA 0.01 0.02 0.28 -0.75 4.29 3.85 1s7hB1 GLU 73 HB2 0.01 0.19 0.15 -0.04 2.09 2.40 1s7hB1 GLU 73 HB3 0.02 -0.09 0.15 -0.04 1.99 2.03 1s7hB1 GLU 73 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1s7hB1 GLU 73 HG3 0.01 0.12 -0.43 -0.04 2.34 2.00 1s7hB1 GLN 74 H 0.01 -0.01 -0.90 -0.55 8.47 7.02 1s7hB1 GLN 74 HA 0.05 0.07 0.60 -0.75 4.36 4.33 1s7hB1 GLN 74 HB2 0.02 0.02 -0.10 -0.04 2.15 2.05 1s7hB1 GLN 74 HB3 0.05 -0.03 -0.15 -0.04 2.02 1.85 1s7hB1 GLN 74 HG2 0.02 0.29 -0.09 -0.04 2.40 2.58 1s7hB1 GLN 74 HG3 0.03 -0.09 -0.05 -0.04 2.39 2.24 1s7hB1 GLN 74 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.86 1s7hB1 GLN 74 HE22 0.02 0.04 -0.01 -0.04 7.69 7.69 1s7hB1 HIS 75 H 0.15 0.09 0.14 -0.55 8.41 8.24 1s7hB1 HIS 75 HA 0.03 0.38 0.64 -0.75 4.63 4.92 1s7hB1 HIS 75 HB2 0.03 0.21 0.16 -0.04 3.26 3.62 1s7hB1 HIS 75 HB3 0.03 -0.10 0.23 -0.04 3.20 3.32 1s7hB1 HIS 75 HD2 0.03 -0.04 0.02 -0.04 6.97 6.93 1s7hB1 HIS 75 HE1 0.06 -0.07 -0.20 -0.04 7.75 7.50 1s7hB1 ILE 76 H -0.01 0.72 0.40 -0.55 8.25 8.80 1s7hB1 ILE 76 HA -0.12 0.20 0.91 -0.75 4.18 4.41 1s7hB1 ILE 76 HB -0.01 0.02 -0.39 -0.04 1.89 1.46 1s7hB1 ILE 76 HG12 0.02 -0.08 -0.58 -0.04 1.49 0.80 1s7hB1 ILE 76 HG13 0.01 -0.02 -0.23 -0.04 1.21 0.93 1s7hB1 ILE 76 HG23 -0.06 0.02 -0.23 -0.04 0.93 0.62 1s7hB1 ILE 76 HD13 0.04 -0.02 -0.24 -0.04 0.88 0.62 1s7hB1 VAL 77 H 0.04 0.45 0.28 -0.55 8.24 8.46 1s7hB1 VAL 77 HA 0.17 0.34 1.25 -0.75 4.13 5.13 1s7hB1 VAL 77 HB 0.18 -0.04 0.09 -0.04 2.12 2.31 1s7hB1 VAL 77 HG13 0.18 0.01 -0.28 -0.04 0.97 0.84 1s7hB1 VAL 77 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.70 1s7hB1 MET 78 H 0.27 0.63 0.35 -0.55 8.47 9.17 1s7hB1 MET 78 HA 0.17 0.26 1.02 -0.75 4.52 5.21 1s7hB1 MET 78 HB2 0.38 0.01 -0.01 -0.04 2.15 2.49 1s7hB1 MET 78 HB3 0.30 -0.04 0.16 -0.04 2.03 2.41 1s7hB1 MET 78 HG2 0.29 -0.04 -0.34 -0.04 2.63 2.49 1s7hB1 MET 78 HG3 0.29 0.03 -0.09 -0.04 2.56 2.76 1s7hB1 MET 78 HE3 -0.03 0.03 -0.11 -0.04 2.10 1.95 1s7hB1 ASN 79 H 0.11 0.59 0.32 -0.55 8.53 9.00 1s7hB1 ASN 79 HA 0.17 0.38 1.10 -0.75 4.76 5.65 1s7hB1 ASN 79 HB2 0.34 -0.05 -0.12 -0.04 2.88 3.01 1s7hB1 ASN 79 HB3 0.32 -0.03 0.13 -0.04 2.79 3.16 1s7hB1 ASN 79 HD21 0.09 -0.02 -0.03 -0.04 7.03 7.03 1s7hB1 ASN 79 HD22 0.13 -0.04 -0.06 -0.04 7.74 7.73 1s7hB1 GLY 80 H 0.16 0.50 0.40 -0.55 8.43 8.95 1s7hB1 GLY 80 HA2 -0.07 0.16 0.77 -0.51 4.01 4.35 1s7hB1 GLY 80 HA3 -0.27 -0.02 0.41 -0.51 4.01 3.61 1s7hB1 THR 81 H -0.09 0.74 0.35 -0.55 8.28 8.73 1s7hB1 THR 81 HA 0.19 0.23 1.15 -0.75 4.39 5.21 1s7hB1 THR 81 HB 0.07 -0.04 0.15 -0.04 4.32 4.46 1s7hB1 THR 81 HG23 0.20 -0.01 -0.24 -0.04 1.22 1.13 1s7hB1 PHE 82 H 0.33 0.81 0.40 -0.55 8.34 9.33 1s7hB1 PHE 82 HA 0.12 0.28 0.94 -0.75 4.62 5.20 1s7hB1 PHE 82 HB2 -0.12 -0.02 0.22 -0.04 3.15 3.18 1s7hB1 PHE 82 HB3 -0.71 0.02 0.04 -0.04 3.06 2.37 1s7hB1 PHE 82 HD2 -0.44 0.11 -0.02 -0.04 7.28 6.89 1s7hB1 PHE 82 HE2 -1.06 -0.03 -0.20 -0.04 7.38 6.05 1s7hB1 PHE 82 HZ -1.47 -0.03 -0.14 -0.04 7.32 5.64 1s7hB1 SER 83 H 0.30 0.41 0.33 -0.55 8.46 8.95 1s7hB1 SER 83 HA 0.41 0.33 1.09 -0.75 4.49 5.57 1s7hB1 SER 83 HB2 0.24 -0.02 -0.13 -0.04 3.95 3.99 1s7hB1 SER 83 HB3 0.21 -0.05 0.03 -0.04 3.93 4.07 1s7hB1 ILE 84 H 0.35 0.57 0.38 -0.55 8.25 9.00 1s7hB1 ILE 84 HA 0.20 0.26 0.68 -0.75 4.18 4.56 1s7hB1 ILE 84 HB 0.46 -0.01 -0.07 -0.04 1.89 2.23 1s7hB1 ILE 84 HG12 0.09 0.10 -0.09 -0.04 1.49 1.55 1s7hB1 ILE 84 HG13 0.15 0.12 -0.18 -0.04 1.21 1.25 1s7hB1 ILE 84 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.82 1s7hB1 ILE 84 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.85 1s7hB1 GLY 85 H 0.06 0.20 0.19 -0.55 8.43 8.35 1s7hB1 GLY 85 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1s7hB1 GLY 85 HA3 0.06 0.63 0.58 -0.51 4.01 4.77 1s7hB1 CYS 86 H -0.16 0.02 -0.27 -0.55 8.50 7.54 1s7hB1 CYS 86 HA -1.47 0.07 0.30 -0.75 4.58 2.72 1s7hB1 CYS 86 HB2 -0.30 -0.01 0.00 -0.04 2.97 2.62 1s7hB1 CYS 86 HB3 -0.16 -0.07 -0.00 -0.04 2.97 2.70 1s7hB1 PRO 87 HA -0.05 0.02 0.45 -0.51 4.44 4.35 1s7hB1 PRO 87 HB2 -0.02 -0.01 0.12 -0.04 2.28 2.34 1s7hB1 PRO 87 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1s7hB1 PRO 87 HG2 0.06 -0.01 0.09 -0.04 2.03 2.13 1s7hB1 PRO 87 HG3 0.02 0.08 0.11 -0.04 2.03 2.21 1s7hB1 PRO 87 HD2 -0.10 0.04 0.16 -0.04 3.68 3.75 1s7hB1 PRO 87 HD3 -0.24 0.14 0.19 -0.04 3.65 3.70 1s7hB1 GLY 88 H -0.04 0.14 0.20 -0.55 8.43 8.19 1s7hB1 GLY 88 HA2 -0.03 -0.01 0.25 -0.51 4.01 3.72 1s7hB1 GLY 88 HA3 -0.03 0.08 0.50 -0.51 4.01 4.06 1s7hB1 ASP 89 H -0.06 0.45 -0.09 -0.55 8.40 8.16 1s7hB1 ASP 89 HA -0.05 -0.05 0.32 -0.75 4.63 4.09 1s7hB1 ASP 89 HB2 -0.07 0.07 0.08 -0.04 2.71 2.76 1s7hB1 ASP 89 HB3 -0.04 -0.05 0.13 -0.04 2.70 2.70 1s7hB1 THR 90 H -0.05 0.06 0.21 -0.55 8.28 7.96 1s7hB1 THR 90 HA -0.05 0.01 0.28 -0.75 4.39 3.88 1s7hB1 THR 90 HB -0.06 -0.02 0.04 -0.04 4.32 4.23 1s7hB1 THR 90 HG23 -0.04 0.01 0.09 -0.04 1.22 1.23 1s7hB1 GLN 91 H -0.05 0.08 0.07 -0.55 8.47 8.03 1s7hB1 GLN 91 HA -0.05 0.24 0.67 -0.75 4.36 4.46 1s7hB1 GLN 91 HB2 -0.04 -0.07 0.19 -0.04 2.15 2.20 1s7hB1 GLN 91 HB3 -0.04 0.01 0.19 -0.04 2.02 2.14 1s7hB1 GLN 91 HG2 -0.03 -0.02 -0.00 -0.04 2.40 2.31 1s7hB1 GLN 91 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.32 1s7hB1 GLN 91 HE21 -0.02 0.07 -0.00 -0.04 6.97 6.98 1s7hB1 GLN 91 HE22 -0.02 -0.07 0.01 -0.04 7.69 7.57 1s7hB1 GLY 92 H -0.13 0.44 -0.52 -0.55 8.43 7.67 1s7hB1 GLY 92 HA2 -0.13 0.16 0.59 -0.51 4.01 4.12 1s7hB1 GLY 92 HA3 -0.16 -0.06 0.24 -0.51 4.01 3.52 1s7hB1 ASP 93 H -0.40 0.10 0.08 -0.55 8.40 7.64 1s7hB1 ASP 93 HA -1.67 0.00 0.32 -0.75 4.63 2.53 1s7hB1 ASP 93 HB2 -1.03 0.08 -0.06 -0.04 2.71 1.66 1s7hB1 ASP 93 HB3 -3.95 0.03 0.08 -0.04 2.70 -1.18 1s7hB1 THR 94 H -0.25 0.12 -0.20 -0.55 8.28 7.41 1s7hB1 THR 94 HA 0.14 0.19 0.73 -0.75 4.39 4.70 1s7hB1 THR 94 HB -0.06 0.18 -0.20 -0.04 4.32 4.20 1s7hB1 THR 94 HG23 -0.04 -0.05 -0.24 -0.04 1.22 0.85 1s7hB1 TYR 95 H 0.32 0.25 0.17 -0.55 8.29 8.48 1s7hB1 TYR 95 HA 0.14 0.22 0.61 -0.75 4.56 4.77 1s7hB1 TYR 95 HB2 0.20 -0.05 -0.21 -0.04 3.06 2.96 1s7hB1 TYR 95 HB3 0.21 0.06 0.13 -0.04 2.98 3.35 1s7hB1 TYR 95 HD2 0.22 0.00 0.07 -0.04 7.15 7.39 1s7hB1 TYR 95 HE2 0.04 -0.04 0.11 -0.04 6.85 6.92 1s7hB1 LYS 101 HA 0.09 -0.03 0.16 -0.75 4.32 3.80 1s7hB1 LYS 101 HB2 0.06 0.04 0.03 -0.04 1.87 1.95 1s7hB1 LYS 101 HB3 0.06 -0.01 -0.05 -0.04 1.79 1.75 1s7hB1 LYS 101 HG2 0.04 -0.07 -0.23 -0.04 1.46 1.17 1s7hB1 LYS 101 HG3 0.04 0.02 0.00 -0.04 1.46 1.48 1s7hB1 LYS 101 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 1s7hB1 LYS 101 HD3 0.03 -0.01 -0.14 -0.04 1.68 1.51 1s7hB1 LYS 101 HE2 0.02 0.03 -0.14 -0.04 2.99 2.86 1s7hB1 LYS 101 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1s7hB1 ARG 102 H 0.06 0.16 0.01 -0.55 8.46 8.14 1s7hB1 ARG 102 HA 0.10 0.14 0.66 -0.75 4.34 4.48 1s7hB1 ARG 102 HB2 0.04 0.02 0.18 -0.04 1.90 2.10 1s7hB1 ARG 102 HB3 0.05 -0.04 0.07 -0.04 1.80 1.83 1s7hB1 ARG 102 HG2 0.12 0.05 -0.13 -0.04 1.67 1.67 1s7hB1 ARG 102 HG3 0.07 -0.01 -0.06 -0.04 1.67 1.64 1s7hB1 ARG 102 HD2 0.04 0.02 -0.02 -0.04 3.22 3.21 1s7hB1 ARG 102 HD3 0.05 0.00 -0.04 -0.04 3.22 3.19 1s7hB1 VAL 103 H -0.01 0.40 0.05 -0.55 8.24 8.13 1s7hB1 VAL 103 HA -0.00 0.07 0.30 -0.75 4.13 3.75 1s7hB1 VAL 103 HB -0.03 0.01 0.02 -0.04 2.12 2.08 1s7hB1 VAL 103 HG13 -0.06 0.05 0.04 -0.04 0.97 0.95 1s7hB1 VAL 103 HG23 -0.07 -0.01 0.12 -0.04 0.95 0.95 1s7hB1 ASN 104 H -0.01 0.13 -0.19 -0.55 8.53 7.92 1s7hB1 ASN 104 HA 0.01 0.09 0.50 -0.75 4.76 4.60 1s7hB1 ASN 104 HB2 -0.02 0.07 -0.09 -0.04 2.88 2.80 1s7hB1 ASN 104 HB3 -0.04 0.05 0.07 -0.04 2.79 2.83 1s7hB1 ASN 104 HD21 -0.02 0.21 -0.10 -0.04 7.03 7.08 1s7hB1 ASN 104 HD22 -0.02 -0.03 -0.16 -0.04 7.74 7.49 1s7hB1 GLU 105 H 0.01 0.56 -0.52 -0.55 8.60 8.10 1s7hB1 GLU 105 HA 0.02 0.04 0.30 -0.75 4.29 3.90 1s7hB1 GLU 105 HB2 0.02 0.25 0.24 -0.04 2.09 2.56 1s7hB1 GLU 105 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 1s7hB1 GLU 105 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1s7hB1 GLU 105 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 1s7hB1 ASP 106 H 0.01 0.23 -0.10 -0.55 8.40 7.99 1s7hB1 ASP 106 HA 0.00 0.06 0.40 -0.75 4.63 4.34 1s7hB1 ASP 106 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1s7hB1 ASP 106 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1s7hB1 ALA 107 H 0.02 0.13 -0.07 -0.55 8.40 7.93 1s7hB1 ALA 107 HA 0.03 0.03 0.38 -0.75 4.34 4.03 1s7hB1 ALA 107 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1s7hB1 VAL 108 H 0.01 0.50 -0.30 -0.55 8.24 7.91 1s7hB1 VAL 108 HA 0.01 0.11 0.75 -0.75 4.13 4.24 1s7hB1 VAL 108 HB -0.12 -0.04 0.02 -0.04 2.12 1.94 1s7hB1 VAL 108 HG13 0.04 0.07 -0.17 -0.04 0.97 0.87 1s7hB1 VAL 108 HG23 -0.14 -0.00 -0.01 -0.04 0.95 0.76 1s7hB1 ARG 109 H 0.02 0.39 -0.16 -0.55 8.46 8.16 1s7hB1 ARG 109 HA -0.05 -0.02 0.36 -0.75 4.34 3.88 1s7hB1 ARG 109 HB2 -0.02 0.04 0.16 -0.04 1.90 2.04 1s7hB1 ARG 109 HB3 -0.00 0.08 0.17 -0.04 1.80 2.00 1s7hB1 ARG 109 HG2 -0.03 -0.00 -0.25 -0.04 1.67 1.34 1s7hB1 ARG 109 HG3 -0.09 -0.03 0.01 -0.04 1.67 1.52 1s7hB1 ARG 109 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.08 1s7hB1 ARG 109 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1s7hB1 GLY 110 H 0.03 0.14 -0.29 -0.55 8.43 7.76 1s7hB1 GLY 110 HA2 0.02 0.03 0.42 -0.51 4.01 3.98 1s7hB1 GLY 110 HA3 0.03 -0.03 0.25 -0.51 4.01 3.74 1s7hB1 LEU 111 H 0.07 0.19 -0.22 -0.55 8.37 7.86 1s7hB1 LEU 111 HA 0.04 -0.02 0.45 -0.75 4.35 4.07 1s7hB1 LEU 111 HB2 -0.00 0.13 0.13 -0.04 1.64 1.85 1s7hB1 LEU 111 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.49 1s7hB1 LEU 111 HG 0.04 0.01 0.00 -0.04 1.64 1.65 1s7hB1 LEU 111 HD13 0.05 -0.02 0.05 -0.04 0.93 0.96 1s7hB1 LEU 111 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.69 1s7hB1 LYS 112 H 0.03 0.19 0.24 -0.55 8.42 8.33 1s7hB1 LYS 112 HA 0.07 0.11 0.92 -0.75 4.32 4.66 1s7hB1 LYS 112 HB2 0.07 0.12 -0.04 -0.04 1.87 1.99 1s7hB1 LYS 112 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 1s7hB1 LYS 112 HG2 0.07 -0.14 0.06 -0.04 1.46 1.42 1s7hB1 LYS 112 HG3 0.05 0.01 -0.00 -0.04 1.46 1.48 1s7hB1 LYS 112 HD2 0.04 0.04 -0.13 -0.04 1.69 1.60 1s7hB1 LYS 112 HD3 0.04 0.12 -0.93 -0.04 1.68 0.87 1s7hB1 LYS 112 HE2 0.04 0.04 -0.05 -0.04 2.99 2.98 1s7hB1 LYS 112 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 1s7hB1 ALA 113 H 0.05 0.06 0.13 -0.55 8.40 8.10 1s7hB1 ALA 113 HA 0.04 0.06 0.47 -0.75 4.34 4.16 1s7hB1 ALA 113 HB3 0.01 0.08 -0.07 -0.04 1.41 1.39 1s7hB1 GLU 114 H 0.08 0.17 0.17 -0.55 8.60 8.47 1s7hB1 GLU 114 HA 0.09 0.07 0.55 -0.75 4.29 4.25 1s7hB1 GLU 114 HB2 0.08 -0.00 0.22 -0.04 2.09 2.35 1s7hB1 GLU 114 HB3 0.08 0.05 0.07 -0.04 1.99 2.15 1s7hB1 GLU 114 HG2 0.05 -0.04 0.07 -0.04 2.34 2.38 1s7hB1 GLU 114 HG3 0.05 0.05 0.06 -0.04 2.34 2.47 1s7hB1 ALA 115 H 0.10 0.66 0.20 -0.55 8.40 8.81 1s7hB1 ALA 115 HA 0.22 0.32 0.98 -0.75 4.34 5.11 1s7hB1 ALA 115 HB3 0.03 -0.02 -0.12 -0.04 1.41 1.26 1s7hB1 PRO 116 HA 0.04 0.14 0.59 -0.51 4.44 4.70 1s7hB1 PRO 116 HB2 0.05 0.03 0.10 -0.04 2.28 2.42 1s7hB1 PRO 116 HB3 0.05 -0.01 0.18 -0.04 2.02 2.20 1s7hB1 PRO 116 HG2 0.12 -0.06 0.27 -0.04 2.03 2.32 1s7hB1 PRO 116 HG3 0.09 0.01 0.15 -0.04 2.03 2.24 1s7hB1 PRO 116 HD2 0.16 0.37 -0.04 -0.04 3.68 4.13 1s7hB1 PRO 116 HD3 0.09 -0.02 -0.06 -0.04 3.65 3.62 1s7hB1 CYS 117 H 0.04 0.43 0.28 -0.55 8.50 8.70 1s7hB1 CYS 117 HA 0.05 0.42 1.03 -0.75 4.58 5.33 1s7hB1 CYS 117 HB2 -0.05 0.05 -0.25 -0.04 2.97 2.68 1s7hB1 CYS 117 HB3 0.01 -0.06 -0.04 -0.04 2.97 2.84 1s7hB1 GLN 118 H 0.09 0.40 0.29 -0.55 8.47 8.71 1s7hB1 GLN 118 HA 0.07 0.33 0.96 -0.75 4.36 4.96 1s7hB1 GLN 118 HB2 0.07 -0.02 0.15 -0.04 2.15 2.31 1s7hB1 GLN 118 HB3 0.04 0.01 -0.02 -0.04 2.02 2.00 1s7hB1 GLN 118 HG2 0.01 0.03 -0.06 -0.04 2.40 2.35 1s7hB1 GLN 118 HG3 0.04 -0.02 -0.24 -0.04 2.39 2.13 1s7hB1 GLN 118 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.84 1s7hB1 GLN 118 HE22 -0.00 -0.00 -0.10 -0.04 7.69 7.55 1s7hB1 PHE 119 H -0.05 0.52 0.34 -0.55 8.34 8.60 1s7hB1 PHE 119 HA 0.06 0.36 1.06 -0.75 4.62 5.34 1s7hB1 PHE 119 HB2 0.04 0.11 0.13 -0.04 3.15 3.38 1s7hB1 PHE 119 HB3 0.01 -0.10 -0.08 -0.04 3.06 2.85 1s7hB1 PHE 119 HD2 0.02 0.01 -0.21 -0.04 7.28 7.05 1s7hB1 PHE 119 HE2 0.05 -0.00 -0.19 -0.04 7.38 7.20 1s7hB1 PHE 119 HZ 0.04 0.01 -0.17 -0.04 7.32 7.16 1s7hB1 ALA 120 H 0.18 0.47 0.34 -0.55 8.40 8.85 1s7hB1 ALA 120 HA -0.28 0.05 0.84 -0.75 4.34 4.20 1s7hB1 ALA 120 HB3 -0.15 0.04 0.04 -0.04 1.41 1.31 1s7hB1 LEU 121 H -0.19 0.15 0.17 -0.55 8.37 7.96 1s7hB1 LEU 121 HA 0.00 0.19 0.96 -0.75 4.35 4.75 1s7hB1 LEU 121 HB2 0.18 -0.02 0.02 -0.04 1.64 1.78 1s7hB1 LEU 121 HB3 0.02 -0.04 0.12 -0.04 1.64 1.70 1s7hB1 LEU 121 HG 0.05 0.00 -0.22 -0.04 1.64 1.44 1s7hB1 LEU 121 HD13 0.11 0.05 -0.04 -0.04 0.93 1.01 1s7hB1 LEU 121 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.75 1s7hB1 TYR 122 H 0.10 0.79 0.31 -0.55 8.29 8.93 1s7hB1 TYR 122 HA 0.05 0.22 0.96 -0.75 4.56 5.04 1s7hB1 TYR 122 HB2 0.03 -0.04 0.13 -0.04 3.06 3.14 1s7hB1 TYR 122 HB3 -0.03 -0.01 -0.01 -0.04 2.98 2.89 1s7hB1 TYR 122 HD2 0.06 -0.01 -0.12 -0.04 7.15 7.04 1s7hB1 TYR 122 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.79 1s7hB1 PRO 123 HA 0.01 0.13 0.66 -0.51 4.44 4.73 1s7hB1 PRO 123 HB2 0.10 -0.07 0.11 -0.04 2.28 2.38 1s7hB1 PRO 123 HB3 0.04 0.09 0.03 -0.04 2.02 2.14 1s7hB1 PRO 123 HG2 0.12 -0.01 0.06 -0.04 2.03 2.16 1s7hB1 PRO 123 HG3 0.06 0.04 -0.06 -0.04 2.03 2.03 1s7hB1 PRO 123 HD2 0.20 0.05 0.15 -0.04 3.68 4.05 1s7hB1 PRO 123 HD3 0.10 0.16 -0.36 -0.04 3.65 3.51 1s7hB1 MET 124 H -0.09 0.71 0.40 -0.55 8.47 8.94 1s7hB1 MET 124 HA -0.10 0.04 0.70 -0.75 4.52 4.40 1s7hB1 MET 124 HB2 -0.19 0.08 0.11 -0.04 2.15 2.12 1s7hB1 MET 124 HB3 -0.10 -0.08 0.06 -0.04 2.03 1.87 1s7hB1 MET 124 HG2 -0.43 0.13 -0.05 -0.04 2.63 2.24 1s7hB1 MET 124 HG3 -0.55 -0.04 -0.07 -0.04 2.56 1.86 1s7hB1 MET 124 HE3 -0.11 -0.02 -0.02 -0.04 2.10 1.90 1s7hB1 ASN 125 H -0.07 0.12 0.16 -0.55 8.53 8.20 1s7hB1 ASN 125 HA -0.02 -0.01 0.31 -0.75 4.76 4.29 1s7hB1 ASN 125 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.82 1s7hB1 ASN 125 HB3 0.02 0.13 0.05 -0.04 2.79 2.94 1s7hB1 ASN 125 HD21 0.01 -0.01 0.07 -0.04 7.03 7.06 1s7hB1 ASN 125 HD22 0.02 0.02 0.07 -0.04 7.74 7.81 1s7hB1 GLU 126 H -0.03 0.15 -0.36 -0.55 8.60 7.82 1s7hB1 GLU 126 HA 0.04 0.25 0.87 -0.75 4.29 4.70 1s7hB1 GLU 126 HB2 0.03 0.17 -0.26 -0.04 2.09 2.00 1s7hB1 GLU 126 HB3 0.07 0.09 -0.12 -0.04 1.99 1.98 1s7hB1 GLU 126 HG2 0.07 0.05 -0.15 -0.04 2.34 2.27 1s7hB1 GLU 126 HG3 0.12 -0.26 -0.29 -0.04 2.34 1.87 1s7hB1 PRO 127 HA 0.13 0.06 0.40 -0.51 4.44 4.52 1s7hB1 PRO 127 HB2 0.04 0.02 0.04 -0.04 2.28 2.35 1s7hB1 PRO 127 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1s7hB1 PRO 127 HG2 0.03 0.07 0.07 -0.04 2.03 2.17 1s7hB1 PRO 127 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 1s7hB1 PRO 127 HD2 0.04 0.11 0.19 -0.04 3.68 3.99 1s7hB1 PRO 127 HD3 0.04 0.37 0.02 -0.04 3.65 4.04 1s7hB1 ASP 128 H 0.07 0.16 -0.34 -0.55 8.40 7.75 1s7hB1 ASP 128 HA 0.01 0.20 0.81 -0.75 4.63 4.89 1s7hB1 ASP 128 HB2 0.02 0.04 0.04 -0.04 2.71 2.77 1s7hB1 ASP 128 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1s7hB1 TYR 129 H 0.34 0.58 -0.34 -0.55 8.29 8.31 1s7hB1 TYR 129 HA 0.01 0.01 0.34 -0.75 4.56 4.16 1s7hB1 TYR 129 HB2 0.03 0.01 0.15 -0.04 3.06 3.21 1s7hB1 TYR 129 HB3 0.02 0.25 0.20 -0.04 2.98 3.40 1s7hB1 TYR 129 HD2 0.03 0.11 -0.01 -0.04 7.15 7.25 1s7hB1 TYR 129 HE2 0.05 0.01 0.01 -0.04 6.85 6.87 1s7hB1 MET 130 H -0.67 0.21 -0.14 -0.55 8.47 7.32 1s7hB1 MET 130 HA -0.28 0.09 0.48 -0.75 4.52 4.06 1s7hB1 MET 130 HB2 -0.30 0.02 0.05 -0.04 2.15 1.89 1s7hB1 MET 130 HB3 -0.21 0.02 0.06 -0.04 2.03 1.86 1s7hB1 MET 130 HG2 -1.18 0.00 0.06 -0.04 2.63 1.47 1s7hB1 MET 130 HG3 -0.31 0.03 0.04 -0.04 2.56 2.28 1s7hB1 MET 130 HE3 -0.06 0.00 0.02 -0.04 2.10 2.03 1s7hB1 GLY 131 H -0.11 0.32 -0.37 -0.55 8.43 7.73 1s7hB1 GLY 131 HA2 -0.06 0.06 0.50 -0.51 4.01 4.00 1s7hB1 GLY 131 HA3 -0.05 0.11 0.31 -0.51 4.01 3.87 1s7hB1 LEU 132 H -0.01 0.35 -0.04 -0.55 8.37 8.13 1s7hB1 LEU 132 HA -0.01 0.07 0.42 -0.75 4.35 4.07 1s7hB1 LEU 132 HB2 0.04 0.10 0.12 -0.04 1.64 1.87 1s7hB1 LEU 132 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 1s7hB1 LEU 132 HG -0.00 0.03 -0.02 -0.04 1.64 1.61 1s7hB1 LEU 132 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 1s7hB1 LEU 132 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1s7hB1 ILE 133 H -0.01 0.44 -0.25 -0.55 8.25 7.88 1s7hB1 ILE 133 HA 0.03 0.04 0.46 -0.75 4.18 3.96 1s7hB1 ILE 133 HB -0.04 0.09 0.14 -0.04 1.89 2.04 1s7hB1 ILE 133 HG12 0.02 -0.05 0.07 -0.04 1.49 1.48 1s7hB1 ILE 133 HG13 0.06 0.18 0.10 -0.04 1.21 1.52 1s7hB1 ILE 133 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1s7hB1 ILE 133 HD13 0.09 -0.01 0.01 -0.04 0.88 0.93 1s7hB1 MET 134 H -0.05 0.39 -0.26 -0.55 8.47 8.01 1s7hB1 MET 134 HA -0.07 0.01 0.43 -0.75 4.52 4.14 1s7hB1 MET 134 HB2 -0.06 0.23 0.25 -0.04 2.15 2.52 1s7hB1 MET 134 HB3 -0.05 0.12 0.13 -0.04 2.03 2.19 1s7hB1 MET 134 HG2 -0.06 -0.03 -0.00 -0.04 2.63 2.49 1s7hB1 MET 134 HG3 -0.07 -0.03 0.07 -0.04 2.56 2.49 1s7hB1 MET 134 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 1s7hB1 GLU 135 H -0.03 0.47 -0.24 -0.55 8.60 8.25 1s7hB1 GLU 135 HA -0.04 0.01 0.41 -0.75 4.29 3.91 1s7hB1 GLU 135 HB2 -0.03 0.14 0.15 -0.04 2.09 2.31 1s7hB1 GLU 135 HB3 -0.02 0.12 0.05 -0.04 1.99 2.09 1s7hB1 GLU 135 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.19 1s7hB1 GLU 135 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.27 1s7hB1 ALA 136 H 0.00 0.47 -0.32 -0.55 8.40 8.00 1s7hB1 ALA 136 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1s7hB1 ALA 136 HB3 0.13 0.08 0.12 -0.04 1.41 1.70 1s7hB1 VAL 137 H -0.04 0.44 -0.32 -0.55 8.24 7.77 1s7hB1 VAL 137 HA -0.08 0.01 0.43 -0.75 4.13 3.74 1s7hB1 VAL 137 HB -0.19 0.20 0.18 -0.04 2.12 2.27 1s7hB1 VAL 137 HG13 -0.87 -0.02 -0.12 -0.04 0.97 -0.09 1s7hB1 VAL 137 HG23 -0.09 0.06 0.05 -0.04 0.95 0.93 1s7hB1 ASP 138 H -0.11 0.52 -0.04 -0.55 8.40 8.22 1s7hB1 ASP 138 HA -0.13 -0.00 0.38 -0.75 4.63 4.12 1s7hB1 ASP 138 HB2 -0.06 0.16 0.17 -0.04 2.71 2.93 1s7hB1 ASP 138 HB3 -0.06 -0.03 0.03 -0.04 2.70 2.60 1s7hB1 ILE 139 H -0.05 0.51 -0.41 -0.55 8.25 7.75 1s7hB1 ILE 139 HA -0.04 0.02 0.42 -0.75 4.18 3.83 1s7hB1 ILE 139 HB -0.03 0.23 0.15 -0.04 1.89 2.19 1s7hB1 ILE 139 HG12 -0.04 -0.05 -0.02 -0.04 1.49 1.35 1s7hB1 ILE 139 HG13 -0.04 0.23 -0.02 -0.04 1.21 1.35 1s7hB1 ILE 139 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.65 1s7hB1 ILE 139 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 1s7hB1 ALA 140 H -0.02 0.48 -0.12 -0.55 8.40 8.19 1s7hB1 ALA 140 HA 0.03 -0.01 0.46 -0.75 4.34 4.06 1s7hB1 ALA 140 HB3 0.16 0.03 0.09 -0.04 1.41 1.64 1s7hB1 LYS 141 H -0.07 0.58 -0.16 -0.55 8.42 8.22 1s7hB1 LYS 141 HA 0.11 0.03 0.46 -0.75 4.32 4.16 1s7hB1 LYS 141 HB2 -0.09 0.09 0.15 -0.04 1.87 1.98 1s7hB1 LYS 141 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.72 1s7hB1 LYS 141 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.31 1s7hB1 LYS 141 HG3 -0.47 0.11 -0.12 -0.04 1.46 0.94 1s7hB1 LYS 141 HD2 -0.19 -0.03 -0.08 -0.04 1.69 1.36 1s7hB1 LYS 141 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.55 1s7hB1 LYS 141 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.86 1s7hB1 LYS 141 HE3 -0.78 -0.04 -0.11 -0.04 2.99 2.02 1s7hB1 ALA 142 H -0.02 0.56 -0.14 -0.55 8.40 8.25 1s7hB1 ALA 142 HA -0.00 0.02 0.43 -0.75 4.34 4.04 1s7hB1 ALA 142 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1s7hB1 GLN 143 H 0.00 0.54 -0.04 -0.55 8.47 8.43 1s7hB1 GLN 143 HA 0.00 0.06 0.40 -0.75 4.36 4.07 1s7hB1 GLN 143 HB2 0.00 -0.05 0.11 -0.04 2.15 2.18 1s7hB1 GLN 143 HB3 0.00 -0.05 0.14 -0.04 2.02 2.07 1s7hB1 GLN 143 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.34 1s7hB1 GLN 143 HG3 -0.03 0.21 0.08 -0.04 2.39 2.62 1s7hB1 GLN 143 HE21 -0.05 0.01 -0.12 -0.04 6.97 6.76 1s7hB1 GLN 143 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1s7hB1 GLY 144 H 0.04 0.25 -1.02 -0.55 8.43 7.15 1s7hB1 GLY 144 HA2 0.05 0.08 0.30 -0.51 4.01 3.93 1s7hB1 GLY 144 HA3 0.03 0.02 0.43 -0.51 4.01 3.99 1s7hB1 THR 145 H 0.06 0.11 -0.33 -0.55 8.28 7.57 1s7hB1 THR 145 HA 0.05 0.16 0.64 -0.75 4.39 4.49 1s7hB1 THR 145 HB 0.03 -0.10 0.10 -0.04 4.32 4.31 1s7hB1 THR 145 HG23 0.02 0.03 -0.14 -0.04 1.22 1.09 1s7hB1 PHE 146 H 0.22 0.38 -0.15 -0.55 8.34 8.23 1s7hB1 PHE 146 HA 0.06 0.09 0.39 -0.75 4.62 4.41 1s7hB1 PHE 146 HB2 0.04 -0.11 -0.27 -0.04 3.15 2.76 1s7hB1 PHE 146 HB3 0.02 0.03 -0.19 -0.04 3.06 2.88 1s7hB1 PHE 146 HD2 0.05 0.04 -0.10 -0.04 7.28 7.23 1s7hB1 PHE 146 HE2 -0.01 0.00 -0.10 -0.04 7.38 7.23 1s7hB1 PHE 146 HZ -0.02 -0.06 -0.17 -0.04 7.32 7.02 1s7hB1 VAL 147 H -1.03 0.22 0.31 -0.55 8.24 7.20 1s7hB1 VAL 147 HA -0.25 0.20 0.77 -0.75 4.13 4.10 1s7hB1 VAL 147 HB -0.12 0.05 -0.08 -0.04 2.12 1.92 1s7hB1 VAL 147 HG13 -0.16 0.00 -0.37 -0.04 0.97 0.39 1s7hB1 VAL 147 HG23 -0.16 -0.02 -0.22 -0.04 0.95 0.51 1s7hB1 GLN 148 H -1.01 0.27 0.35 -0.55 8.47 7.53 1s7hB1 GLN 148 HA -0.42 0.06 0.38 -0.75 4.36 3.62 1s7hB1 GLN 148 HB2 -0.12 -0.02 0.17 -0.04 2.15 2.15 1s7hB1 GLN 148 HB3 -0.19 0.31 0.12 -0.04 2.02 2.22 1s7hB1 GLN 148 HG2 -0.19 -0.07 -0.32 -0.04 2.40 1.78 1s7hB1 GLN 148 HG3 -0.15 -0.04 -0.42 -0.04 2.39 1.73 1s7hB1 GLN 148 HE21 -0.06 -0.01 -0.07 -0.04 6.97 6.79 1s7hB1 GLN 148 HE22 -0.07 -0.03 -0.13 -0.04 7.69 7.41 1s7hB1 GLY 149 H 0.01 0.20 0.22 -0.55 8.43 8.32 1s7hB1 GLY 149 HA2 0.01 0.14 1.12 -0.51 4.01 4.77 1s7hB1 GLY 149 HA3 0.05 0.02 0.41 -0.51 4.01 3.98 1s7hB1 VAL 150 H -0.08 0.58 0.28 -0.55 8.24 8.47 1s7hB1 VAL 150 HA -0.17 0.16 0.81 -0.75 4.13 4.18 1s7hB1 VAL 150 HB -0.06 -0.06 0.11 -0.04 2.12 2.07 1s7hB1 VAL 150 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 1s7hB1 VAL 150 HG23 -0.03 0.04 -0.23 -0.04 0.95 0.68 1s7hB1 HIS 151 H -0.19 0.12 0.12 -0.55 8.41 7.91 1s7hB1 HIS 151 HA -0.36 0.01 0.47 -0.75 4.63 4.00 1s7hB1 HIS 151 HB2 -0.29 0.00 0.15 -0.04 3.26 3.09 1s7hB1 HIS 151 HB3 -1.18 0.04 0.01 -0.04 3.20 2.02 1s7hB1 HIS 151 HD2 -0.11 0.01 0.05 -0.04 6.97 6.88 1s7hB1 HIS 151 HE1 -0.09 0.01 0.00 -0.04 7.75 7.63 1s7hB1 TYR 152 H -0.15 0.10 0.23 -0.55 8.29 7.92 1s7hB1 TYR 152 HA 0.06 -0.01 0.36 -0.75 4.56 4.20 1s7hB1 TYR 152 HB2 0.07 0.15 -0.01 -0.04 3.06 3.23 1s7hB1 TYR 152 HB3 0.09 -0.02 0.13 -0.04 2.98 3.15 1s7hB1 TYR 152 HD2 0.07 0.06 -0.07 -0.04 7.15 7.17 1s7hB1 TYR 152 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1s7hB1 ALA 153 H -0.01 0.43 -0.35 -0.55 8.40 7.92 1s7hB1 ALA 153 HA -0.12 0.14 0.61 -0.75 4.34 4.21 1s7hB1 ALA 153 HB3 -0.01 0.01 -0.15 -0.04 1.41 1.22 1s7hB1 SER 154 H -0.50 0.65 0.41 -0.55 8.46 8.48 1s7hB1 SER 154 HA -0.07 0.10 1.05 -0.75 4.49 4.83 1s7hB1 SER 154 HB2 -1.45 -0.02 0.10 -0.04 3.95 2.55 1s7hB1 SER 154 HB3 0.03 0.03 0.06 -0.04 3.93 4.01 1s7hB1 GLU 155 H -0.07 0.65 0.45 -0.55 8.60 9.09 1s7hB1 GLU 155 HA 0.02 0.33 1.21 -0.75 4.29 5.10 1s7hB1 GLU 155 HB2 -0.10 -0.03 0.03 -0.04 2.09 1.94 1s7hB1 GLU 155 HB3 -0.19 -0.18 0.12 -0.04 1.99 1.70 1s7hB1 GLU 155 HG2 -0.04 0.10 0.07 -0.04 2.34 2.43 1s7hB1 GLU 155 HG3 -0.01 0.08 0.10 -0.04 2.34 2.47 1s7hB1 LEU 156 H 0.06 0.76 0.46 -0.55 8.37 9.10 1s7hB1 LEU 156 HA 0.03 0.29 0.84 -0.75 4.35 4.77 1s7hB1 LEU 156 HB2 0.07 -0.04 0.01 -0.04 1.64 1.64 1s7hB1 LEU 156 HB3 0.04 0.02 0.09 -0.04 1.64 1.75 1s7hB1 LEU 156 HG 0.44 -0.04 -0.41 -0.04 1.64 1.60 1s7hB1 LEU 156 HD13 -0.18 -0.01 -0.12 -0.04 0.93 0.57 1s7hB1 LEU 156 HD23 0.26 0.02 -0.23 -0.04 0.89 0.91 1s7hB1 ASP 157 H 0.03 0.46 0.28 -0.55 8.40 8.62 1s7hB1 ASP 157 HA 0.03 0.04 0.35 -0.75 4.63 4.30 1s7hB1 ASP 157 HB2 -0.00 0.11 -0.16 -0.04 2.71 2.62 1s7hB1 ASP 157 HB3 0.00 0.11 -0.05 -0.04 2.70 2.72 1s7hB1 GLY 158 H 0.04 0.11 0.14 -0.55 8.43 8.17 1s7hB1 GLY 158 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 1s7hB1 GLY 158 HA3 0.04 0.22 0.81 -0.51 4.01 4.58 1s7hB1 ASP 159 H 0.06 0.17 0.21 -0.55 8.40 8.29 1s7hB1 ASP 159 HA 0.09 0.19 0.62 -0.75 4.63 4.77 1s7hB1 ASP 159 HB2 0.08 0.08 0.12 -0.04 2.71 2.95 1s7hB1 ASP 159 HB3 0.10 -0.01 0.18 -0.04 2.70 2.93 1s7hB1 ALA 160 H 0.10 0.85 0.35 -0.55 8.40 9.16 1s7hB1 ALA 160 HA 0.16 0.01 0.29 -0.75 4.34 4.05 1s7hB1 ALA 160 HB3 0.14 0.04 -0.00 -0.04 1.41 1.55 1s7hB1 HIS 161 H 0.07 0.05 -0.39 -0.55 8.41 7.59 1s7hB1 HIS 161 HA 0.03 0.12 0.41 -0.75 4.63 4.44 1s7hB1 HIS 161 HB2 0.03 -0.07 0.05 -0.04 3.26 3.23 1s7hB1 HIS 161 HB3 0.02 0.02 -0.03 -0.04 3.20 3.17 1s7hB1 HIS 161 HD2 0.01 -0.07 0.06 -0.04 6.97 6.92 1s7hB1 HIS 161 HE1 -0.05 -0.05 -0.20 -0.04 7.75 7.42 1s7hB1 ASP 162 H 0.13 0.27 -0.14 -0.55 8.40 8.11 1s7hB1 ASP 162 HA 0.07 0.11 0.58 -0.75 4.63 4.63 1s7hB1 ASP 162 HB2 0.06 0.04 0.23 -0.04 2.71 3.00 1s7hB1 ASP 162 HB3 0.04 0.07 0.04 -0.04 2.70 2.81 1s7hB1 VAL 163 H 0.07 0.52 -0.03 -0.55 8.24 8.25 1s7hB1 VAL 163 HA -0.03 0.02 0.32 -0.75 4.13 3.68 1s7hB1 VAL 163 HB 0.04 -0.02 -0.03 -0.04 2.12 2.06 1s7hB1 VAL 163 HG13 -0.18 0.01 -0.18 -0.04 0.97 0.59 1s7hB1 VAL 163 HG23 0.02 0.06 -0.24 -0.04 0.95 0.75 1s7hB1 PHE 164 H 0.27 0.53 -0.34 -0.55 8.34 8.24 1s7hB1 PHE 164 HA -0.05 -0.04 0.30 -0.75 4.62 4.07 1s7hB1 PHE 164 HB2 -0.03 0.31 0.09 -0.04 3.15 3.49 1s7hB1 PHE 164 HB3 0.01 -0.03 -0.04 -0.04 3.06 2.96 1s7hB1 PHE 164 HD2 -0.06 0.08 0.02 -0.04 7.28 7.28 1s7hB1 PHE 164 HE2 -0.42 -0.04 -0.20 -0.04 7.38 6.68 1s7hB1 PHE 164 HZ -0.15 0.01 -0.18 -0.04 7.32 6.96 1s7hB1 SER 165 H 0.07 0.40 -0.51 -0.55 8.46 7.88 1s7hB1 SER 165 HA -0.02 0.00 0.46 -0.75 4.49 4.17 1s7hB1 SER 165 HB2 0.02 0.22 0.32 -0.04 3.95 4.46 1s7hB1 SER 165 HB3 -0.02 -0.09 0.00 -0.04 3.93 3.78 1s7hB1 THR 166 H -0.06 0.61 -0.01 -0.55 8.28 8.27 1s7hB1 THR 166 HA -0.10 0.01 0.39 -0.75 4.39 3.93 1s7hB1 THR 166 HB -0.14 0.15 0.14 -0.04 4.32 4.43 1s7hB1 THR 166 HG23 -0.12 -0.03 -0.14 -0.04 1.22 0.89 1s7hB1 LEU 167 H -0.22 0.65 -0.07 -0.55 8.37 8.19 1s7hB1 LEU 167 HA -0.38 -0.01 0.27 -0.75 4.35 3.47 1s7hB1 LEU 167 HB2 -0.21 0.09 0.02 -0.04 1.64 1.50 1s7hB1 LEU 167 HB3 -0.20 -0.04 -0.10 -0.04 1.64 1.26 1s7hB1 LEU 167 HG -0.34 0.21 -0.08 -0.04 1.64 1.39 1s7hB1 LEU 167 HD13 -0.57 -0.01 -0.17 -0.04 0.93 0.13 1s7hB1 LEU 167 HD23 -0.47 -0.02 -0.12 -0.04 0.89 0.24 1s7hB1 GLU 168 H -0.34 0.49 -0.38 -0.55 8.60 7.83 1s7hB1 GLU 168 HA -1.36 0.01 0.45 -0.75 4.29 2.63 1s7hB1 GLU 168 HB2 -1.24 0.04 0.08 -0.04 2.09 0.92 1s7hB1 GLU 168 HB3 -0.44 0.17 0.11 -0.04 1.99 1.78 1s7hB1 GLU 168 HG2 -0.45 -0.03 -0.19 -0.04 2.34 1.63 1s7hB1 GLU 168 HG3 -1.16 -0.06 -0.01 -0.04 2.34 1.07 1s7hB1 ALA 169 H -0.23 0.53 -0.15 -0.55 8.40 8.01 1s7hB1 ALA 169 HA -0.13 -0.01 0.40 -0.75 4.34 3.85 1s7hB1 ALA 169 HB3 -0.10 0.03 0.12 -0.04 1.41 1.42 1s7hB1 VAL 170 H -0.15 0.78 -0.01 -0.55 8.24 8.31 1s7hB1 VAL 170 HA -0.05 -0.02 0.34 -0.75 4.13 3.64 1s7hB1 VAL 170 HB -0.18 0.13 0.06 -0.04 2.12 2.09 1s7hB1 VAL 170 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.81 1s7hB1 VAL 170 HG23 -0.13 0.02 0.02 -0.04 0.95 0.83 1s7hB1 PHE 171 H -0.03 0.46 -0.41 -0.55 8.34 7.80 1s7hB1 PHE 171 HA -0.03 -0.02 0.32 -0.75 4.62 4.13 1s7hB1 PHE 171 HB2 -0.13 0.15 0.10 -0.04 3.15 3.23 1s7hB1 PHE 171 HB3 -0.31 0.09 0.12 -0.04 3.06 2.91 1s7hB1 PHE 171 HD2 0.04 -0.01 -0.14 -0.04 7.28 7.13 1s7hB1 PHE 171 HE2 0.19 0.01 -0.24 -0.04 7.38 7.30 1s7hB1 PHE 171 HZ 0.21 0.03 -0.40 -0.04 7.32 7.13 1s7hB1 ARG 172 H -0.06 0.63 -0.11 -0.55 8.46 8.37 1s7hB1 ARG 172 HA -0.11 0.01 0.45 -0.75 4.34 3.93 1s7hB1 ARG 172 HB2 -0.09 0.15 0.18 -0.04 1.90 2.10 1s7hB1 ARG 172 HB3 -0.06 -0.05 -0.01 -0.04 1.80 1.64 1s7hB1 ARG 172 HG2 -0.02 -0.08 0.01 -0.04 1.67 1.54 1s7hB1 ARG 172 HG3 -0.09 0.11 0.05 -0.04 1.67 1.71 1s7hB1 ARG 172 HD2 -0.12 0.04 -0.07 -0.04 3.22 3.03 1s7hB1 ARG 172 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 1s7hB1 MET 173 H -0.08 0.66 -0.08 -0.55 8.47 8.43 1s7hB1 MET 173 HA -0.05 0.01 0.35 -0.75 4.52 4.07 1s7hB1 MET 173 HB2 -0.05 0.00 0.03 -0.04 2.15 2.09 1s7hB1 MET 173 HB3 -0.05 0.11 0.12 -0.04 2.03 2.17 1s7hB1 MET 173 HG2 -0.04 -0.02 -0.05 -0.04 2.63 2.48 1s7hB1 MET 173 HG3 -0.03 -0.04 -0.10 -0.04 2.56 2.35 1s7hB1 MET 173 HE3 -0.01 0.05 -0.05 -0.04 2.10 2.06 1s7hB1 ALA 174 H -0.08 0.52 -0.20 -0.55 8.40 8.09 1s7hB1 ALA 174 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 1s7hB1 ALA 174 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 1s7hB1 GLU 175 H -0.25 0.65 -0.11 -0.55 8.60 8.34 1s7hB1 GLU 175 HA -0.20 0.06 0.34 -0.75 4.29 3.74 1s7hB1 GLU 175 HB2 -0.62 0.11 0.11 -0.04 2.09 1.65 1s7hB1 GLU 175 HB3 -0.20 -0.01 0.20 -0.04 1.99 1.94 1s7hB1 GLU 175 HG2 -0.14 0.04 0.02 -0.04 2.34 2.22 1s7hB1 GLU 175 HG3 -0.14 -0.11 -0.05 -0.04 2.34 2.00 1s7hB1 GLN 176 H -0.09 0.52 -0.43 -0.55 8.47 7.92 1s7hB1 GLN 176 HA -0.04 0.05 0.48 -0.75 4.36 4.09 1s7hB1 GLN 176 HB2 -0.05 0.13 0.07 -0.04 2.15 2.27 1s7hB1 GLN 176 HB3 -0.03 -0.09 0.06 -0.04 2.02 1.92 1s7hB1 GLN 176 HG2 -0.05 0.03 -0.02 -0.04 2.40 2.32 1s7hB1 GLN 176 HG3 -0.04 -0.08 -0.04 -0.04 2.39 2.19 1s7hB1 GLN 176 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.85 1s7hB1 GLN 176 HE22 -0.03 0.04 -0.10 -0.04 7.69 7.56 1s7hB1 GLN 177 H -0.05 0.46 -0.31 -0.55 8.47 8.03 1s7hB1 GLN 177 HA -0.02 0.14 0.93 -0.75 4.36 4.67 1s7hB1 GLN 177 HB2 -0.02 0.06 0.11 -0.04 2.15 2.25 1s7hB1 GLN 177 HB3 -0.01 -0.12 0.03 -0.04 2.02 1.88 1s7hB1 GLN 177 HG2 -0.02 -0.03 -0.06 -0.04 2.40 2.26 1s7hB1 GLN 177 HG3 -0.03 0.12 -0.12 -0.04 2.39 2.32 1s7hB1 GLN 177 HE21 -0.02 -0.12 -0.08 -0.04 6.97 6.72 1s7hB1 GLN 177 HE22 -0.03 0.24 -0.04 -0.04 7.69 7.82 1s7hB1 THR 178 H -0.03 0.54 0.06 -0.55 8.28 8.31 1s7hB1 THR 178 HA 0.01 0.13 0.92 -0.75 4.39 4.69 1s7hB1 THR 178 HB -0.01 0.00 -0.13 -0.04 4.32 4.14 1s7hB1 THR 178 HG23 0.02 -0.07 -0.08 -0.04 1.22 1.05 1s7hB1 ASN 179 H 0.03 0.11 0.11 -0.55 8.53 8.24 1s7hB1 ASN 179 HA 0.02 0.13 0.40 -0.75 4.76 4.55 1s7hB1 ASN 179 HB2 0.05 -0.04 0.15 -0.04 2.88 3.00 1s7hB1 ASN 179 HB3 0.03 0.02 0.07 -0.04 2.79 2.87 1s7hB1 ASN 179 HD21 0.02 -0.01 0.05 -0.04 7.03 7.05 1s7hB1 ASN 179 HD22 0.03 -0.00 0.09 -0.04 7.74 7.81 1s7hB1 HIS 180 H 0.12 0.08 -0.03 -0.55 8.41 8.04 1s7hB1 HIS 180 HA 0.03 0.43 1.11 -0.75 4.63 5.44 1s7hB1 HIS 180 HB2 0.02 0.23 -0.14 -0.04 3.26 3.33 1s7hB1 HIS 180 HB3 0.02 -0.09 0.13 -0.04 3.20 3.21 1s7hB1 HIS 180 HD2 0.08 0.35 0.00 -0.04 6.97 7.36 1s7hB1 HIS 180 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.67 1s7hB1 ILE 181 H 0.18 0.52 0.27 -0.55 8.25 8.66 1s7hB1 ILE 181 HA -0.04 0.19 1.03 -0.75 4.18 4.61 1s7hB1 ILE 181 HB -0.00 -0.06 -0.03 -0.04 1.89 1.75 1s7hB1 ILE 181 HG12 -0.29 0.03 -0.10 -0.04 1.49 1.09 1s7hB1 ILE 181 HG13 0.05 0.01 -0.62 -0.04 1.21 0.61 1s7hB1 ILE 181 HG23 -0.06 0.02 -0.42 -0.04 0.93 0.43 1s7hB1 ILE 181 HD13 -0.59 -0.03 -0.12 -0.04 0.88 0.10 1s7hB1 THR 182 H 0.16 0.42 0.31 -0.55 8.28 8.62 1s7hB1 THR 182 HA 0.39 0.43 0.93 -0.75 4.39 5.39 1s7hB1 THR 182 HB 0.27 0.00 0.10 -0.04 4.32 4.65 1s7hB1 THR 182 HG23 0.14 -0.03 -0.17 -0.04 1.22 1.12 1s7hB1 MET 183 H 0.40 0.54 0.33 -0.55 8.47 9.18 1s7hB1 MET 183 HA 0.23 0.32 0.92 -0.75 4.52 5.23 1s7hB1 MET 183 HB2 0.40 0.01 -0.14 -0.04 2.15 2.37 1s7hB1 MET 183 HB3 0.40 -0.05 0.09 -0.04 2.03 2.42 1s7hB1 MET 183 HG2 0.28 0.04 -0.24 -0.04 2.63 2.67 1s7hB1 MET 183 HG3 0.32 -0.04 -0.18 -0.04 2.56 2.63 1s7hB1 MET 183 HE3 -0.06 0.01 -0.12 -0.04 2.10 1.89 1s7hB1 THR 184 H 0.23 0.50 0.38 -0.55 8.28 8.84 1s7hB1 THR 184 HA 0.24 0.24 1.16 -0.75 4.39 5.28 1s7hB1 THR 184 HB 0.19 0.08 0.09 -0.04 4.32 4.64 1s7hB1 THR 184 HG23 0.30 -0.01 -0.02 -0.04 1.22 1.46 1s7hB1 VAL 185 H 0.21 0.65 0.47 -0.55 8.24 9.01 1s7hB1 VAL 185 HA 0.19 0.22 1.02 -0.75 4.13 4.80 1s7hB1 VAL 185 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 1s7hB1 VAL 185 HG13 0.14 -0.00 -0.27 -0.04 0.97 0.80 1s7hB1 VAL 185 HG23 0.18 0.02 -0.09 -0.04 0.95 1.01 1s7hB1 ASN 186 H 0.11 0.22 0.15 -0.55 8.53 8.46 1s7hB1 ASN 186 HA 0.13 0.23 0.94 -0.75 4.76 5.31 1s7hB1 ASN 186 HB2 0.11 0.02 -0.05 -0.04 2.88 2.92 1s7hB1 ASN 186 HB3 0.09 -0.10 0.29 -0.04 2.79 3.03 1s7hB1 ASN 186 HD21 0.06 -0.02 -0.06 -0.04 7.03 6.97 1s7hB1 ASN 186 HD22 0.08 -0.00 -0.04 -0.04 7.74 7.73 1s7hB1 LEU 187 H 0.12 0.73 0.28 -0.55 8.37 8.96 1s7hB1 LEU 187 HA 0.05 0.36 1.01 -0.75 4.35 5.02 1s7hB1 LEU 187 HB2 -0.00 -0.08 0.16 -0.04 1.64 1.68 1s7hB1 LEU 187 HB3 -0.28 0.04 -0.07 -0.04 1.64 1.29 1s7hB1 LEU 187 HG -0.09 -0.13 -0.34 -0.04 1.64 1.04 1s7hB1 LEU 187 HD13 -0.18 0.01 -0.13 -0.04 0.93 0.59 1s7hB1 LEU 187 HD23 -0.36 0.03 -0.19 -0.04 0.89 0.33 1s7hB1 SER 188 H 0.14 0.62 0.22 -0.55 8.46 8.89 1s7hB1 SER 188 HA 0.20 0.14 0.97 -0.75 4.49 5.04 1s7hB1 SER 188 HB2 0.15 -0.02 -0.03 -0.04 3.95 4.01 1s7hB1 SER 188 HB3 0.15 0.01 0.19 -0.04 3.93 4.24 1s7hB1 ALA 189 H 0.19 0.71 0.37 -0.55 8.40 9.13 1s7hB1 ALA 189 HA 0.18 0.13 0.84 -0.75 4.34 4.74 1s7hB1 ALA 189 HB3 -0.15 0.02 0.12 -0.04 1.41 1.36 1s7hB1 ASN 190 H 0.11 0.14 0.24 -0.55 8.53 8.48 1s7hB1 ASN 190 HA 0.07 0.02 0.32 -0.75 4.76 4.41 1s7hB1 ASN 190 HB2 0.14 0.29 -0.12 -0.04 2.88 3.15 1s7hB1 ASN 190 HB3 0.08 0.00 -0.01 -0.04 2.79 2.82 1s7hB1 ASN 190 HD21 0.00 0.23 0.04 -0.04 7.03 7.27 1s7hB1 ASN 190 HD22 0.03 0.41 -0.36 -0.04 7.74 7.77 1s7hB1 SER 191 H 0.10 0.06 -0.12 -0.55 8.46 7.96 1s7hB1 SER 191 HA -0.59 0.04 0.28 -0.75 4.49 3.46 1s7hB1 SER 191 HB2 0.08 0.01 -0.00 -0.04 3.95 4.00 1s7hB1 SER 191 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1s7hB1 PRO 192 HA -0.09 0.11 0.47 -0.51 4.44 4.42 1s7hB1 PRO 192 HB2 -0.10 -0.08 0.08 -0.04 2.28 2.14 1s7hB1 PRO 192 HB3 -0.07 0.01 0.10 -0.04 2.02 2.01 1s7hB1 PRO 192 HG2 -0.18 -0.01 0.10 -0.04 2.03 1.90 1s7hB1 PRO 192 HG3 -0.20 0.10 0.13 -0.04 2.03 2.02 1s7hB1 PRO 192 HD2 -0.40 0.00 0.19 -0.04 3.68 3.43 1s7hB1 PRO 192 HD3 -1.39 0.16 0.21 -0.04 3.65 2.59 1s7hB1 SER 193 H -0.08 0.01 -0.20 -0.55 8.46 7.64 1s7hB1 SER 193 HA -0.03 0.15 0.31 -0.75 4.49 4.17 1s7hB1 SER 193 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1s7hB1 SER 193 HB3 -0.02 0.00 0.01 -0.04 3.93 3.88