============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 9 0.840 14.624 61.617 7.178 -99.200 -91.000 TRP 28 1.040 30.982 57.584 27.389 -99.200 -91.000 TRP6 28 1.020 31.096 59.066 29.231 -99.200 -91.000 TRP 34 1.040 20.373 67.341 26.117 -99.200 -91.000 TRP6 34 1.020 19.728 68.527 28.063 -99.200 -91.000 PHE 38 1.000 14.260 62.089 20.464 -99.200 -91.000 PHE 47 1.000 15.571 51.000 18.935 -99.200 -91.000 PHE 59 1.000 11.917 45.621 42.311 -99.200 -91.000 TYR 64 0.840 7.098 54.154 48.307 -99.200 -91.000 PHE 67 1.000 3.044 57.300 45.256 -99.200 -91.000 PHE 71 1.000 5.283 53.365 36.434 -99.200 -91.000 HIS 78 0.900 2.248 60.835 28.080 -99.200 -91.000 PHE 79 1.000 8.353 52.600 28.743 -99.200 -91.000 HIS 83 0.900 8.604 50.854 19.162 -99.200 -91.000 HIS 86 0.900 6.042 40.716 30.134 -99.200 -91.000 TYR 87 0.840 3.225 48.574 31.406 -99.200 -91.000 TYR 88 0.840 8.816 41.579 33.069 -99.200 -91.000 PHE 90 1.000 10.125 42.164 39.952 -99.200 -91.000 PHE 118 1.000 13.276 40.716 34.300 -99.200 -91.000 TYR 124 0.840 17.125 47.362 23.742 -99.200 -91.000 PHE 134 1.000 6.446 56.751 31.957 -99.200 -91.000 HIS 137 0.900 8.382 59.704 22.387 -99.200 -91.000 PHE 147 1.000 18.188 53.620 29.797 -99.200 -91.000 HIS 151 0.900 19.541 63.820 41.572 -99.200 -91.000 PHE 154 1.000 23.532 66.556 43.056 -99.200 -91.000 TYR 155 0.840 20.301 70.537 34.904 -99.200 -91.000 PHE 162 1.000 28.641 65.643 39.464 -99.200 -91.000 TYR 164 0.840 30.178 60.937 41.683 -99.200 -91.000 TYR 173 0.840 37.365 56.997 47.476 -99.200 -91.000 PHE 181 1.000 27.780 63.499 32.043 -99.200 -91.000 TYR 182 0.840 24.645 61.728 42.272 -99.200 -91.000 TYR 183 0.840 25.599 58.555 34.868 -99.200 -91.000 PHE 187 1.000 13.439 57.143 33.053 -99.200 -91.000 PHE 188 1.000 18.848 50.856 36.949 -99.200 -91.000 HIS 203 0.900 22.968 41.030 46.158 -99.200 -91.000 TRP 218 1.040 22.677 60.612 48.569 -99.200 -91.000 TRP6 218 1.020 20.582 60.997 49.607 -99.200 -91.000 HIS 219 0.900 20.863 54.277 51.550 -99.200 -91.000 HIS 223 0.900 27.304 50.322 46.476 -99.200 -91.000 TYR 227 0.840 28.201 48.308 36.127 -99.200 -91.000 HIS 231 0.900 31.663 48.363 34.515 -99.200 -91.000 TYR 241 0.840 14.169 61.063 28.117 -99.200 -91.000 TRP 243 1.040 12.181 69.271 36.081 -99.200 -91.000 TRP6 243 1.020 14.462 69.888 35.990 -99.200 -91.000 TRP 250 1.040 9.030 73.232 31.180 -99.200 -91.000 TRP6 250 1.020 6.852 72.585 30.517 -99.200 -91.000 PHE 259 1.000 9.234 58.125 34.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r7xA1 MET 63 HA -0.01 -0.08 0.18 -0.75 4.52 3.86 1r7xA1 MET 63 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 1r7xA1 MET 63 HB3 -0.01 -0.04 0.06 -0.04 2.03 2.00 1r7xA1 MET 63 HG2 -0.01 0.00 -0.04 -0.04 2.63 2.55 1r7xA1 MET 63 HG3 -0.01 -0.01 -0.24 -0.04 2.56 2.26 1r7xA1 MET 63 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1r7xA1 VAL 64 H -0.01 0.16 0.06 -0.55 8.24 7.89 1r7xA1 VAL 64 HA -0.00 0.04 0.67 -0.75 4.13 4.08 1r7xA1 VAL 64 HB -0.00 0.05 0.05 -0.04 2.12 2.18 1r7xA1 VAL 64 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 1r7xA1 VAL 64 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 1r7xA1 SER 65 H 0.00 0.03 0.13 -0.55 8.46 8.08 1r7xA1 SER 65 HA 0.00 0.03 0.36 -0.75 4.49 4.13 1r7xA1 SER 65 HB2 0.01 -0.05 0.05 -0.04 3.95 3.91 1r7xA1 SER 65 HB3 0.01 0.10 0.01 -0.04 3.93 4.01 1r7xA1 LEU 66 H 0.01 0.05 0.16 -0.55 8.37 8.05 1r7xA1 LEU 66 HA 0.02 0.14 0.55 -0.75 4.35 4.30 1r7xA1 LEU 66 HB2 0.04 -0.07 0.08 -0.04 1.64 1.64 1r7xA1 LEU 66 HB3 0.04 0.07 0.04 -0.04 1.64 1.75 1r7xA1 LEU 66 HG 0.01 0.03 0.03 -0.04 1.64 1.67 1r7xA1 LEU 66 HD13 0.04 -0.02 0.00 -0.04 0.93 0.90 1r7xA1 LEU 66 HD23 0.01 0.01 -0.07 -0.04 0.89 0.81 1r7xA1 PRO 67 HA 0.02 0.06 0.49 -0.51 4.44 4.49 1r7xA1 PRO 67 HB2 0.02 0.03 0.08 -0.04 2.28 2.36 1r7xA1 PRO 67 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 1r7xA1 PRO 67 HG2 0.04 0.06 -0.11 -0.04 2.03 1.98 1r7xA1 PRO 67 HG3 0.02 0.02 0.04 -0.04 2.03 2.06 1r7xA1 PRO 67 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 1r7xA1 PRO 67 HD3 0.02 0.20 0.17 -0.04 3.65 4.00 1r7xA1 ARG 68 H 0.01 0.06 0.12 -0.55 8.46 8.10 1r7xA1 ARG 68 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1r7xA1 ARG 68 HB2 -0.00 0.01 0.11 -0.04 1.90 1.97 1r7xA1 ARG 68 HB3 0.00 -0.03 0.14 -0.04 1.80 1.87 1r7xA1 ARG 68 HG2 -0.01 -0.01 -0.45 -0.04 1.67 1.17 1r7xA1 ARG 68 HG3 -0.02 0.02 -0.05 -0.04 1.67 1.58 1r7xA1 ARG 68 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 1r7xA1 ARG 68 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1r7xA1 MET 69 H -0.00 0.22 0.21 -0.55 8.47 8.35 1r7xA1 MET 69 HA 0.05 0.13 0.76 -0.75 4.52 4.71 1r7xA1 MET 69 HB2 0.26 -0.01 0.00 -0.04 2.15 2.35 1r7xA1 MET 69 HB3 0.30 -0.05 -0.10 -0.04 2.03 2.14 1r7xA1 MET 69 HG2 0.09 0.00 -0.11 -0.04 2.63 2.57 1r7xA1 MET 69 HG3 0.09 0.33 -0.51 -0.04 2.56 2.43 1r7xA1 MET 69 HE3 0.07 0.00 -0.25 -0.04 2.10 1.89 1r7xA1 VAL 70 H 0.04 0.20 0.09 -0.55 8.24 8.03 1r7xA1 VAL 70 HA -0.21 0.19 0.97 -0.75 4.13 4.33 1r7xA1 VAL 70 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 1r7xA1 VAL 70 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.79 1r7xA1 VAL 70 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 1r7xA1 TYR 71 H -0.44 0.35 0.15 -0.55 8.29 7.80 1r7xA1 TYR 71 HA -0.00 0.10 0.52 -0.75 4.56 4.42 1r7xA1 TYR 71 HB2 0.00 0.04 0.08 -0.04 3.06 3.15 1r7xA1 TYR 71 HB3 0.01 0.03 -0.11 -0.04 2.98 2.87 1r7xA1 TYR 71 HD2 0.01 0.16 -0.41 -0.04 7.15 6.87 1r7xA1 TYR 71 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 1r7xA1 PRO 72 HA 0.05 -0.01 0.47 -0.51 4.44 4.44 1r7xA1 PRO 72 HB2 0.07 0.02 0.01 -0.04 2.28 2.35 1r7xA1 PRO 72 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 1r7xA1 PRO 72 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 1r7xA1 PRO 72 HG3 0.04 0.04 0.06 -0.04 2.03 2.12 1r7xA1 PRO 72 HD2 0.14 0.08 0.18 -0.04 3.68 4.03 1r7xA1 PRO 72 HD3 0.11 0.11 0.19 -0.04 3.65 4.02 1r7xA1 GLN 73 H 0.03 0.05 0.18 -0.55 8.47 8.19 1r7xA1 GLN 73 HA 0.09 0.11 0.49 -0.75 4.36 4.30 1r7xA1 GLN 73 HB2 0.00 -0.02 0.15 -0.04 2.15 2.24 1r7xA1 GLN 73 HB3 0.02 -0.07 0.12 -0.04 2.02 2.05 1r7xA1 GLN 73 HG2 0.03 0.31 -0.15 -0.04 2.40 2.55 1r7xA1 GLN 73 HG3 0.02 -0.03 0.07 -0.04 2.39 2.41 1r7xA1 GLN 73 HE21 0.01 -0.07 0.01 -0.04 6.97 6.88 1r7xA1 GLN 73 HE22 0.02 0.10 0.03 -0.04 7.69 7.79 1r7xA1 PRO 74 HA 0.04 0.06 0.46 -0.51 4.44 4.50 1r7xA1 PRO 74 HB2 0.04 0.03 -0.05 -0.04 2.28 2.25 1r7xA1 PRO 74 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 1r7xA1 PRO 74 HG2 0.06 -0.02 0.10 -0.04 2.03 2.12 1r7xA1 PRO 74 HG3 0.08 0.04 0.07 -0.04 2.03 2.18 1r7xA1 PRO 74 HD2 0.11 0.03 0.24 -0.04 3.68 4.02 1r7xA1 PRO 74 HD3 0.19 0.19 0.20 -0.04 3.65 4.19 1r7xA1 LYS 75 H 0.02 0.22 0.14 -0.55 8.42 8.24 1r7xA1 LYS 75 HA 0.02 0.11 0.87 -0.75 4.32 4.56 1r7xA1 LYS 75 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 1r7xA1 LYS 75 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.66 1r7xA1 LYS 75 HG2 0.01 0.00 -0.09 -0.04 1.46 1.34 1r7xA1 LYS 75 HG3 0.01 0.10 -0.01 -0.04 1.46 1.53 1r7xA1 LYS 75 HD2 0.00 0.04 0.00 -0.04 1.69 1.70 1r7xA1 LYS 75 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1r7xA1 LYS 75 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1r7xA1 LYS 75 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1r7xA1 VAL 76 H 0.01 0.21 0.09 -0.55 8.24 8.01 1r7xA1 VAL 76 HA 0.01 0.10 0.32 -0.75 4.13 3.81 1r7xA1 VAL 76 HB 0.01 -0.05 0.08 -0.04 2.12 2.13 1r7xA1 VAL 76 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1r7xA1 VAL 76 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 1r7xA1 LEU 77 H 0.01 0.05 -0.22 -0.55 8.37 7.66 1r7xA1 LEU 77 HA 0.00 0.20 0.70 -0.75 4.35 4.50 1r7xA1 LEU 77 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 1r7xA1 LEU 77 HB3 0.00 0.02 0.17 -0.04 1.64 1.79 1r7xA1 LEU 77 HG 0.01 -0.09 -0.07 -0.04 1.64 1.44 1r7xA1 LEU 77 HD13 0.00 0.00 0.00 -0.04 0.93 0.89 1r7xA1 LEU 77 HD23 0.00 0.03 -0.07 -0.04 0.89 0.82 1r7xA1 THR 78 H 0.00 0.46 -0.70 -0.55 8.28 7.50 1r7xA1 THR 78 HA -0.01 0.18 0.79 -0.75 4.39 4.60 1r7xA1 THR 78 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1r7xA1 THR 78 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.09 1r7xA1 PRO 79 HA -0.00 0.02 0.43 -0.51 4.44 4.37 1r7xA1 PRO 79 HB2 -0.02 -0.03 -0.19 -0.04 2.28 2.00 1r7xA1 PRO 79 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 1r7xA1 PRO 79 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 1r7xA1 PRO 79 HG3 -0.01 0.05 -0.00 -0.04 2.03 2.04 1r7xA1 PRO 79 HD2 -0.01 0.07 0.09 -0.04 3.68 3.79 1r7xA1 PRO 79 HD3 -0.01 0.18 -0.15 -0.04 3.65 3.63 1r7xA1 CYS 80 H -0.01 0.09 0.19 -0.55 8.50 8.23 1r7xA1 CYS 80 HA -0.02 0.10 0.49 -0.75 4.58 4.40 1r7xA1 CYS 80 HB2 0.00 -0.08 0.21 -0.04 2.97 3.06 1r7xA1 CYS 80 HB3 -0.01 0.01 -0.11 -0.04 2.97 2.81 1r7xA1 ARG 81 H -0.04 0.15 0.02 -0.55 8.46 8.04 1r7xA1 ARG 81 HA -0.09 0.16 0.84 -0.75 4.34 4.50 1r7xA1 ARG 81 HB2 -0.15 0.04 0.03 -0.04 1.90 1.78 1r7xA1 ARG 81 HB3 -0.25 -0.15 0.01 -0.04 1.80 1.37 1r7xA1 ARG 81 HG2 -0.05 -0.02 -0.41 -0.04 1.67 1.14 1r7xA1 ARG 81 HG3 -0.13 -0.00 -0.12 -0.04 1.67 1.38 1r7xA1 ARG 81 HD2 -0.10 0.08 0.09 -0.04 3.22 3.25 1r7xA1 ARG 81 HD3 -0.06 0.11 -0.00 -0.04 3.22 3.23 1r7xA1 LYS 82 H -0.09 0.13 0.13 -0.55 8.42 8.04 1r7xA1 LYS 82 HA -0.06 0.24 0.85 -0.75 4.32 4.60 1r7xA1 LYS 82 HB2 -0.05 -0.01 0.00 -0.04 1.87 1.77 1r7xA1 LYS 82 HB3 -0.04 0.01 0.09 -0.04 1.79 1.82 1r7xA1 LYS 82 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.33 1r7xA1 LYS 82 HG3 -0.04 0.01 -0.35 -0.04 1.46 1.04 1r7xA1 LYS 82 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 1r7xA1 LYS 82 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.55 1r7xA1 LYS 82 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1r7xA1 LYS 82 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1r7xA1 ASP 83 H -0.14 -0.04 0.08 -0.55 8.40 7.75 1r7xA1 ASP 83 HA -0.08 0.21 0.72 -0.75 4.63 4.72 1r7xA1 ASP 83 HB2 -0.11 0.01 0.07 -0.04 2.71 2.64 1r7xA1 ASP 83 HB3 -0.09 -0.00 0.04 -0.04 2.70 2.61 1r7xA1 VAL 84 H -0.26 0.07 -0.19 -0.55 8.24 7.31 1r7xA1 VAL 84 HA -0.17 0.23 0.84 -0.75 4.13 4.28 1r7xA1 VAL 84 HB -0.78 0.06 0.01 -0.04 2.12 1.37 1r7xA1 VAL 84 HG13 -0.92 -0.01 -0.21 -0.04 0.97 -0.21 1r7xA1 VAL 84 HG23 -1.34 -0.03 -0.21 -0.04 0.95 -0.68 1r7xA1 LEU 85 H 0.05 0.16 0.10 -0.55 8.37 8.13 1r7xA1 LEU 85 HA 0.03 0.08 0.56 -0.75 4.35 4.27 1r7xA1 LEU 85 HB2 0.13 0.02 0.09 -0.04 1.64 1.84 1r7xA1 LEU 85 HB3 0.23 -0.01 0.13 -0.04 1.64 1.95 1r7xA1 LEU 85 HG 0.12 -0.05 -0.20 -0.04 1.64 1.46 1r7xA1 LEU 85 HD13 0.05 0.01 0.07 -0.04 0.93 1.02 1r7xA1 LEU 85 HD23 0.21 -0.00 -0.02 -0.04 0.89 1.03 1r7xA1 VAL 86 H 0.05 0.16 0.20 -0.55 8.24 8.10 1r7xA1 VAL 86 HA 0.31 0.29 1.01 -0.75 4.13 4.99 1r7xA1 VAL 86 HB 0.14 0.00 0.21 -0.04 2.12 2.44 1r7xA1 VAL 86 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 1r7xA1 VAL 86 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 1r7xA1 VAL 87 H 0.06 0.18 0.01 -0.55 8.24 7.94 1r7xA1 VAL 87 HA -0.02 0.21 0.70 -0.75 4.13 4.27 1r7xA1 VAL 87 HB 0.01 0.02 -0.19 -0.04 2.12 1.91 1r7xA1 VAL 87 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1r7xA1 VAL 87 HG23 -0.05 0.06 -0.24 -0.04 0.95 0.68 1r7xA1 THR 88 H -0.25 0.73 0.16 -0.55 8.28 8.37 1r7xA1 THR 88 HA -0.20 0.16 0.54 -0.75 4.39 4.14 1r7xA1 THR 88 HB -1.66 0.04 0.11 -0.04 4.32 2.78 1r7xA1 THR 88 HG23 -0.28 0.11 -0.11 -0.04 1.22 0.90 1r7xA1 PRO 89 HA -0.01 0.12 0.47 -0.51 4.44 4.51 1r7xA1 PRO 89 HB2 0.27 0.03 0.02 -0.04 2.28 2.56 1r7xA1 PRO 89 HB3 0.10 0.04 0.12 -0.04 2.02 2.24 1r7xA1 PRO 89 HG2 0.07 0.06 0.08 -0.04 2.03 2.20 1r7xA1 PRO 89 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1r7xA1 PRO 89 HD2 -0.39 0.11 0.19 -0.04 3.68 3.55 1r7xA1 PRO 89 HD3 -0.12 0.16 0.20 -0.04 3.65 3.85 1r7xA1 TRP 90 H -0.58 0.05 -0.45 -0.55 7.97 6.44 1r7xA1 TRP 90 HA 0.05 0.23 0.84 -0.75 4.62 4.98 1r7xA1 TRP 90 HB2 0.05 0.04 0.13 -0.04 3.23 3.41 1r7xA1 TRP 90 HB3 0.05 0.00 -0.01 -0.04 3.23 3.23 1r7xA1 TRP 90 HD1 0.07 0.04 -0.15 -0.04 7.22 7.14 1r7xA1 TRP 90 HE1 0.12 0.56 -0.07 -0.04 10.20 10.77 1r7xA1 TRP 90 HE3 0.07 -0.02 -0.08 -0.04 7.59 7.53 1r7xA1 TRP 90 HZ2 0.34 0.03 -0.04 -0.04 7.44 7.73 1r7xA1 TRP 90 HZ3 0.06 -0.00 0.01 -0.04 7.13 7.15 1r7xA1 TRP 90 HH2 0.38 -0.06 -0.02 -0.04 7.19 7.44 1r7xA1 LEU 91 H -0.11 0.38 -0.48 -0.55 8.37 7.62 1r7xA1 LEU 91 HA -0.06 0.08 0.22 -0.75 4.35 3.83 1r7xA1 LEU 91 HB2 0.08 0.17 -0.15 -0.04 1.64 1.70 1r7xA1 LEU 91 HB3 0.03 -0.03 0.16 -0.04 1.64 1.77 1r7xA1 LEU 91 HG 0.05 0.01 -0.25 -0.04 1.64 1.41 1r7xA1 LEU 91 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1r7xA1 LEU 91 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1r7xA1 ALA 92 H -0.43 -0.09 -0.22 -0.55 8.40 7.12 1r7xA1 ALA 92 HA 0.04 0.31 0.82 -0.75 4.34 4.75 1r7xA1 ALA 92 HB3 0.08 -0.02 -0.23 -0.04 1.41 1.20 1r7xA1 PRO 93 HA 0.01 0.15 0.64 -0.51 4.44 4.73 1r7xA1 PRO 93 HB2 -0.00 -0.04 0.02 -0.04 2.28 2.22 1r7xA1 PRO 93 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1r7xA1 PRO 93 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1r7xA1 PRO 93 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1r7xA1 PRO 93 HD2 0.03 0.23 0.37 -0.04 3.68 4.28 1r7xA1 PRO 93 HD3 0.03 0.24 0.35 -0.04 3.65 4.24 1r7xA1 ILE 94 H 0.07 0.80 0.11 -0.55 8.25 8.68 1r7xA1 ILE 94 HA -0.08 0.26 0.87 -0.75 4.18 4.48 1r7xA1 ILE 94 HB 0.25 -0.01 0.03 -0.04 1.89 2.12 1r7xA1 ILE 94 HG12 -0.10 0.02 -0.23 -0.04 1.49 1.14 1r7xA1 ILE 94 HG13 -0.01 -0.06 -0.49 -0.04 1.21 0.61 1r7xA1 ILE 94 HG23 -0.12 -0.02 -0.21 -0.04 0.93 0.54 1r7xA1 ILE 94 HD13 0.08 -0.01 -0.29 -0.04 0.88 0.62 1r7xA1 VAL 95 H -0.17 0.54 0.18 -0.55 8.24 8.24 1r7xA1 VAL 95 HA 0.11 0.07 0.55 -0.75 4.13 4.10 1r7xA1 VAL 95 HB -0.31 -0.11 0.15 -0.04 2.12 1.81 1r7xA1 VAL 95 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.67 1r7xA1 VAL 95 HG23 -0.20 0.07 -0.12 -0.04 0.95 0.65 1r7xA1 TRP 96 H 0.39 0.28 0.29 -0.55 7.97 8.38 1r7xA1 TRP 96 HA 0.14 0.08 0.87 -0.75 4.62 4.96 1r7xA1 TRP 96 HB2 0.04 0.01 -0.01 -0.04 3.23 3.23 1r7xA1 TRP 96 HB3 0.02 0.05 0.06 -0.04 3.23 3.32 1r7xA1 TRP 96 HD1 0.03 0.24 -0.06 -0.04 7.22 7.39 1r7xA1 TRP 96 HE1 0.01 0.31 -0.03 -0.04 10.20 10.44 1r7xA1 TRP 96 HE3 -0.03 -0.04 0.11 -0.04 7.59 7.59 1r7xA1 TRP 96 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.45 1r7xA1 TRP 96 HZ3 -0.16 0.03 -0.05 -0.04 7.13 6.91 1r7xA1 TRP 96 HH2 -0.14 -0.00 -0.02 -0.04 7.19 6.99 1r7xA1 GLU 97 H 0.28 0.11 0.15 -0.55 8.60 8.61 1r7xA1 GLU 97 HA -0.07 -0.00 0.46 -0.75 4.29 3.93 1r7xA1 GLU 97 HB2 0.06 0.00 0.10 -0.04 2.09 2.21 1r7xA1 GLU 97 HB3 0.08 -0.01 0.14 -0.04 1.99 2.16 1r7xA1 GLU 97 HG2 -0.00 0.05 -0.07 -0.04 2.34 2.28 1r7xA1 GLU 97 HG3 -0.06 0.07 -0.18 -0.04 2.34 2.13 1r7xA1 GLY 98 H -0.36 0.09 0.23 -0.55 8.43 7.85 1r7xA1 GLY 98 HA2 -0.14 0.02 0.36 -0.51 4.01 3.75 1r7xA1 GLY 98 HA3 -0.06 0.24 0.74 -0.51 4.01 4.43 1r7xA1 THR 99 H -0.01 0.40 -0.04 -0.55 8.28 8.08 1r7xA1 THR 99 HA 0.04 0.17 0.80 -0.75 4.39 4.65 1r7xA1 THR 99 HB 0.16 0.02 0.15 -0.04 4.32 4.61 1r7xA1 THR 99 HG23 0.20 0.03 -0.03 -0.04 1.22 1.38 1r7xA1 PHE 100 H -0.38 0.00 0.02 -0.55 8.34 7.43 1r7xA1 PHE 100 HA -0.01 0.29 0.99 -0.75 4.62 5.13 1r7xA1 PHE 100 HB2 -0.01 0.00 -0.09 -0.04 3.15 3.01 1r7xA1 PHE 100 HB3 0.01 0.12 -0.18 -0.04 3.06 2.97 1r7xA1 PHE 100 HD2 0.02 0.00 -0.29 -0.04 7.28 6.97 1r7xA1 PHE 100 HE2 0.03 -0.00 -0.18 -0.04 7.38 7.18 1r7xA1 PHE 100 HZ 0.13 0.04 -0.10 -0.04 7.32 7.35 1r7xA1 ASN 101 H 0.09 0.28 0.10 -0.55 8.53 8.45 1r7xA1 ASN 101 HA -0.06 0.17 0.80 -0.75 4.76 4.92 1r7xA1 ASN 101 HB2 -0.13 0.16 0.06 -0.04 2.88 2.92 1r7xA1 ASN 101 HB3 -0.13 -0.00 0.22 -0.04 2.79 2.83 1r7xA1 ASN 101 HD21 -0.13 0.04 0.01 -0.04 7.03 6.90 1r7xA1 ASN 101 HD22 -0.23 0.13 0.01 -0.04 7.74 7.61 1r7xA1 ILE 102 H 0.06 0.29 0.07 -0.55 8.25 8.12 1r7xA1 ILE 102 HA 0.18 0.05 0.34 -0.75 4.18 3.99 1r7xA1 ILE 102 HB 0.15 0.04 0.06 -0.04 1.89 2.10 1r7xA1 ILE 102 HG12 -0.09 0.07 -0.02 -0.04 1.49 1.40 1r7xA1 ILE 102 HG13 0.07 0.02 -0.01 -0.04 1.21 1.25 1r7xA1 ILE 102 HG23 -0.03 0.03 -0.09 -0.04 0.93 0.79 1r7xA1 ILE 102 HD13 0.10 -0.02 -0.02 -0.04 0.88 0.90 1r7xA1 ASP 103 H 0.00 0.08 -0.27 -0.55 8.40 7.67 1r7xA1 ASP 103 HA 0.03 0.13 0.42 -0.75 4.63 4.45 1r7xA1 ASP 103 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.67 1r7xA1 ASP 103 HB3 0.03 0.09 -0.02 -0.04 2.70 2.76 1r7xA1 ILE 104 H -0.05 0.11 -0.19 -0.55 8.25 7.57 1r7xA1 ILE 104 HA 0.00 0.13 0.43 -0.75 4.18 3.99 1r7xA1 ILE 104 HB -0.07 0.04 0.12 -0.04 1.89 1.94 1r7xA1 ILE 104 HG12 -0.24 0.06 -0.03 -0.04 1.49 1.24 1r7xA1 ILE 104 HG13 -0.32 -0.14 0.03 -0.04 1.21 0.73 1r7xA1 ILE 104 HG23 -0.02 0.02 -0.06 -0.04 0.93 0.83 1r7xA1 ILE 104 HD13 -0.68 0.02 0.01 -0.04 0.88 0.18 1r7xA1 LEU 105 H 0.05 0.30 -0.14 -0.55 8.37 8.04 1r7xA1 LEU 105 HA 0.13 0.10 0.35 -0.75 4.35 4.17 1r7xA1 LEU 105 HB2 0.06 -0.04 0.04 -0.04 1.64 1.65 1r7xA1 LEU 105 HB3 0.09 0.01 -0.13 -0.04 1.64 1.57 1r7xA1 LEU 105 HG 0.07 0.06 0.02 -0.04 1.64 1.76 1r7xA1 LEU 105 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.68 1r7xA1 LEU 105 HD23 0.10 0.03 -0.05 -0.04 0.89 0.93 1r7xA1 ASN 106 H 0.10 0.67 -0.12 -0.55 8.53 8.63 1r7xA1 ASN 106 HA 0.29 -0.04 0.36 -0.75 4.76 4.62 1r7xA1 ASN 106 HB2 0.08 0.08 0.15 -0.04 2.88 3.15 1r7xA1 ASN 106 HB3 0.09 0.02 -0.03 -0.04 2.79 2.83 1r7xA1 ASN 106 HD21 0.10 -0.07 -0.05 -0.04 7.03 6.97 1r7xA1 ASN 106 HD22 0.06 -0.02 -0.09 -0.04 7.74 7.66 1r7xA1 GLU 107 H 0.08 0.40 -0.33 -0.55 8.60 8.21 1r7xA1 GLU 107 HA 0.05 -0.00 0.40 -0.75 4.29 3.98 1r7xA1 GLU 107 HB2 0.05 0.20 0.23 -0.04 2.09 2.52 1r7xA1 GLU 107 HB3 0.04 -0.01 -0.00 -0.04 1.99 1.97 1r7xA1 GLU 107 HG2 0.04 0.07 0.10 -0.04 2.34 2.50 1r7xA1 GLU 107 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 1r7xA1 GLN 108 H 0.06 0.46 -0.07 -0.55 8.47 8.38 1r7xA1 GLN 108 HA -0.04 0.07 0.39 -0.75 4.36 4.03 1r7xA1 GLN 108 HB2 -0.06 0.04 0.15 -0.04 2.15 2.24 1r7xA1 GLN 108 HB3 -0.25 -0.00 -0.00 -0.04 2.02 1.73 1r7xA1 GLN 108 HG2 -0.04 0.00 0.02 -0.04 2.40 2.35 1r7xA1 GLN 108 HG3 0.01 0.22 0.05 -0.04 2.39 2.62 1r7xA1 GLN 108 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1r7xA1 GLN 108 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.62 1r7xA1 PHE 109 H 0.28 0.53 -0.09 -0.55 8.34 8.51 1r7xA1 PHE 109 HA 0.03 0.09 0.50 -0.75 4.62 4.49 1r7xA1 PHE 109 HB2 -0.01 0.05 0.08 -0.04 3.15 3.22 1r7xA1 PHE 109 HB3 -0.05 -0.06 0.00 -0.04 3.06 2.91 1r7xA1 PHE 109 HD2 -0.06 0.13 -0.01 -0.04 7.28 7.29 1r7xA1 PHE 109 HE2 -0.18 -0.04 -0.10 -0.04 7.38 7.02 1r7xA1 PHE 109 HZ -0.16 0.16 -0.07 -0.04 7.32 7.21 1r7xA1 ARG 110 H 0.22 0.66 -0.07 -0.55 8.46 8.71 1r7xA1 ARG 110 HA 0.14 0.00 0.52 -0.75 4.34 4.24 1r7xA1 ARG 110 HB2 0.05 0.16 0.19 -0.04 1.90 2.26 1r7xA1 ARG 110 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 1r7xA1 ARG 110 HG2 -0.22 -0.01 0.02 -0.04 1.67 1.42 1r7xA1 ARG 110 HG3 -0.14 -0.05 0.00 -0.04 1.67 1.45 1r7xA1 ARG 110 HD2 -0.00 -0.08 0.08 -0.04 3.22 3.18 1r7xA1 ARG 110 HD3 -0.39 0.22 0.03 -0.04 3.22 3.04 1r7xA1 LEU 111 H 0.05 0.58 -0.13 -0.55 8.37 8.33 1r7xA1 LEU 111 HA 0.02 -0.01 0.41 -0.75 4.35 4.02 1r7xA1 LEU 111 HB2 -0.00 0.19 0.13 -0.04 1.64 1.92 1r7xA1 LEU 111 HB3 0.00 -0.09 0.06 -0.04 1.64 1.57 1r7xA1 LEU 111 HG 0.02 0.06 0.10 -0.04 1.64 1.78 1r7xA1 LEU 111 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1r7xA1 LEU 111 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 1r7xA1 GLN 112 H 0.04 0.22 -0.67 -0.55 8.47 7.52 1r7xA1 GLN 112 HA 0.02 0.11 0.69 -0.75 4.36 4.43 1r7xA1 GLN 112 HB2 0.04 0.04 0.07 -0.04 2.15 2.27 1r7xA1 GLN 112 HB3 0.03 -0.08 0.12 -0.04 2.02 2.05 1r7xA1 GLN 112 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.28 1r7xA1 GLN 112 HG3 -0.07 0.24 0.03 -0.04 2.39 2.55 1r7xA1 GLN 112 HE21 -0.07 -0.07 -0.01 -0.04 6.97 6.77 1r7xA1 GLN 112 HE22 -0.05 0.01 0.01 -0.04 7.69 7.62 1r7xA1 ASN 113 H 0.06 0.56 -0.35 -0.55 8.53 8.26 1r7xA1 ASN 113 HA 0.07 0.02 0.38 -0.75 4.76 4.48 1r7xA1 ASN 113 HB2 0.03 0.00 -0.06 -0.04 2.88 2.81 1r7xA1 ASN 113 HB3 0.04 0.10 0.01 -0.04 2.79 2.90 1r7xA1 ASN 113 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 1r7xA1 ASN 113 HD22 0.03 0.05 0.08 -0.04 7.74 7.87 1r7xA1 THR 114 H 0.17 0.34 -0.08 -0.55 8.28 8.16 1r7xA1 THR 114 HA 0.16 0.05 0.36 -0.75 4.39 4.21 1r7xA1 THR 114 HB 0.23 -0.07 0.01 -0.04 4.32 4.46 1r7xA1 THR 114 HG23 0.27 -0.03 -0.21 -0.04 1.22 1.20 1r7xA1 THR 115 H 0.14 0.10 0.24 -0.55 8.28 8.21 1r7xA1 THR 115 HA 0.08 0.34 1.03 -0.75 4.39 5.09 1r7xA1 THR 115 HB 0.10 -0.16 0.23 -0.04 4.32 4.45 1r7xA1 THR 115 HG23 0.12 0.03 -0.15 -0.04 1.22 1.19 1r7xA1 ILE 116 H 0.05 0.84 0.32 -0.55 8.25 8.90 1r7xA1 ILE 116 HA 0.13 0.07 1.08 -0.75 4.18 4.71 1r7xA1 ILE 116 HB -0.03 0.04 0.05 -0.04 1.89 1.90 1r7xA1 ILE 116 HG12 -0.30 -0.06 -0.17 -0.04 1.49 0.92 1r7xA1 ILE 116 HG13 -0.03 -0.04 -0.31 -0.04 1.21 0.78 1r7xA1 ILE 116 HG23 0.07 -0.00 -0.27 -0.04 0.93 0.69 1r7xA1 ILE 116 HD13 -0.15 0.04 -0.13 -0.04 0.88 0.60 1r7xA1 GLY 117 H 0.10 0.81 0.41 -0.55 8.43 9.20 1r7xA1 GLY 117 HA2 0.22 0.28 0.97 -0.51 4.01 4.96 1r7xA1 GLY 117 HA3 0.18 -0.04 0.40 -0.51 4.01 4.04 1r7xA1 LEU 118 H 0.16 0.61 0.31 -0.55 8.37 8.91 1r7xA1 LEU 118 HA 0.06 0.25 1.03 -0.75 4.35 4.94 1r7xA1 LEU 118 HB2 -0.13 0.02 -0.11 -0.04 1.64 1.38 1r7xA1 LEU 118 HB3 0.03 -0.06 0.11 -0.04 1.64 1.68 1r7xA1 LEU 118 HG 0.25 -0.03 -0.28 -0.04 1.64 1.54 1r7xA1 LEU 118 HD13 -0.13 0.06 -0.06 -0.04 0.93 0.75 1r7xA1 LEU 118 HD23 -0.36 -0.01 -0.11 -0.04 0.89 0.36 1r7xA1 THR 119 H 0.07 0.71 0.37 -0.55 8.28 8.88 1r7xA1 THR 119 HA 0.30 0.29 1.21 -0.75 4.39 5.43 1r7xA1 THR 119 HB 0.32 0.00 0.03 -0.04 4.32 4.64 1r7xA1 THR 119 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.02 1r7xA1 VAL 120 H 0.20 0.63 0.45 -0.55 8.24 8.97 1r7xA1 VAL 120 HA 0.14 0.31 0.90 -0.75 4.13 4.73 1r7xA1 VAL 120 HB -0.20 -0.09 -0.06 -0.04 2.12 1.74 1r7xA1 VAL 120 HG13 -0.35 0.03 -0.35 -0.04 0.97 0.26 1r7xA1 VAL 120 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.81 1r7xA1 PHE 121 H 0.24 0.22 0.19 -0.55 8.34 8.44 1r7xA1 PHE 121 HA 0.12 0.29 1.07 -0.75 4.62 5.35 1r7xA1 PHE 121 HB2 -0.06 -0.02 0.18 -0.04 3.15 3.20 1r7xA1 PHE 121 HB3 -0.03 -0.04 0.00 -0.04 3.06 2.95 1r7xA1 PHE 121 HD2 -0.04 -0.04 -0.19 -0.04 7.28 6.97 1r7xA1 PHE 121 HE2 -0.28 0.01 -0.12 -0.04 7.38 6.95 1r7xA1 PHE 121 HZ -0.76 0.01 -0.09 -0.04 7.32 6.43 1r7xA1 ALA 122 H 0.07 0.80 0.19 -0.55 8.40 8.91 1r7xA1 ALA 122 HA 0.10 0.11 0.88 -0.75 4.34 4.68 1r7xA1 ALA 122 HB3 0.08 0.00 -0.13 -0.04 1.41 1.32 1r7xA1 ILE 123 H 0.10 0.23 0.05 -0.55 8.25 8.09 1r7xA1 ILE 123 HA 0.10 0.03 0.93 -0.75 4.18 4.50 1r7xA1 ILE 123 HB 0.08 0.04 0.03 -0.04 1.89 1.99 1r7xA1 ILE 123 HG12 0.10 0.06 -0.06 -0.04 1.49 1.56 1r7xA1 ILE 123 HG13 0.09 -0.04 0.04 -0.04 1.21 1.26 1r7xA1 ILE 123 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.84 1r7xA1 ILE 123 HD13 0.15 0.04 -0.40 -0.04 0.88 0.63 1r7xA1 LYS 124 H 0.09 0.13 0.15 -0.55 8.42 8.24 1r7xA1 LYS 124 HA 0.08 0.11 0.35 -0.75 4.32 4.10 1r7xA1 LYS 124 HB2 0.19 0.13 -0.04 -0.04 1.87 2.11 1r7xA1 LYS 124 HB3 0.09 -0.04 0.25 -0.04 1.79 2.05 1r7xA1 LYS 124 HG2 0.07 0.06 0.06 -0.04 1.46 1.61 1r7xA1 LYS 124 HG3 0.09 -0.07 -0.07 -0.04 1.46 1.37 1r7xA1 LYS 124 HD2 0.10 0.01 -0.03 -0.04 1.69 1.74 1r7xA1 LYS 124 HD3 0.07 0.02 0.03 -0.04 1.68 1.76 1r7xA1 LYS 124 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1r7xA1 LYS 124 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.99 1r7xA1 LYS 125 H 0.09 0.00 0.22 -0.55 8.42 8.17 1r7xA1 LYS 125 HA 0.02 0.11 0.44 -0.75 4.32 4.13 1r7xA1 LYS 125 HB2 -0.08 0.04 0.10 -0.04 1.87 1.88 1r7xA1 LYS 125 HB3 -0.02 0.04 0.14 -0.04 1.79 1.90 1r7xA1 LYS 125 HG2 -0.12 0.01 0.08 -0.04 1.46 1.38 1r7xA1 LYS 125 HG3 -0.09 0.06 0.04 -0.04 1.46 1.43 1r7xA1 LYS 125 HD2 0.02 0.06 0.08 -0.04 1.69 1.80 1r7xA1 LYS 125 HD3 0.06 0.00 0.23 -0.04 1.68 1.94 1r7xA1 LYS 125 HE2 0.05 0.05 0.04 -0.04 2.99 3.09 1r7xA1 LYS 125 HE3 0.07 0.02 0.05 -0.04 2.99 3.08 1r7xA1 TYR 126 H 0.32 0.46 -0.30 -0.55 8.29 8.23 1r7xA1 TYR 126 HA 0.42 0.12 0.47 -0.75 4.56 4.81 1r7xA1 TYR 126 HB2 0.09 0.05 0.12 -0.04 3.06 3.28 1r7xA1 TYR 126 HB3 0.09 -0.02 0.14 -0.04 2.98 3.15 1r7xA1 TYR 126 HD2 -0.09 0.05 0.10 -0.04 7.15 7.17 1r7xA1 TYR 126 HE2 -0.08 0.01 0.04 -0.04 6.85 6.78 1r7xA1 VAL 127 H 0.15 0.38 -0.53 -0.55 8.24 7.69 1r7xA1 VAL 127 HA 0.12 0.05 0.31 -0.75 4.13 3.85 1r7xA1 VAL 127 HB 0.05 0.08 -0.05 -0.04 2.12 2.15 1r7xA1 VAL 127 HG13 0.08 0.00 -0.11 -0.04 0.97 0.89 1r7xA1 VAL 127 HG23 0.04 0.05 -0.10 -0.04 0.95 0.90 1r7xA1 ALA 128 H 0.04 0.34 -0.45 -0.55 8.40 7.78 1r7xA1 ALA 128 HA -0.06 0.09 0.40 -0.75 4.34 4.02 1r7xA1 ALA 128 HB3 -0.24 0.02 0.09 -0.04 1.41 1.24 1r7xA1 PHE 129 H 0.26 0.42 -0.40 -0.55 8.34 8.07 1r7xA1 PHE 129 HA 0.05 0.11 0.66 -0.75 4.62 4.68 1r7xA1 PHE 129 HB2 0.07 0.08 -0.07 -0.04 3.15 3.19 1r7xA1 PHE 129 HB3 0.08 0.14 0.11 -0.04 3.06 3.35 1r7xA1 PHE 129 HD2 0.03 0.05 0.05 -0.04 7.28 7.37 1r7xA1 PHE 129 HE2 -0.17 0.01 -0.04 -0.04 7.38 7.14 1r7xA1 PHE 129 HZ -0.09 0.03 -0.01 -0.04 7.32 7.21 1r7xA1 LEU 130 H 0.14 0.36 -0.28 -0.55 8.37 8.04 1r7xA1 LEU 130 HA 0.16 0.04 0.37 -0.75 4.35 4.17 1r7xA1 LEU 130 HB2 0.06 0.21 0.18 -0.04 1.64 2.05 1r7xA1 LEU 130 HB3 0.07 0.00 0.00 -0.04 1.64 1.67 1r7xA1 LEU 130 HG 0.08 -0.04 0.06 -0.04 1.64 1.70 1r7xA1 LEU 130 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1r7xA1 LEU 130 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1r7xA1 LYS 131 H 0.06 0.22 -0.17 -0.55 8.42 7.97 1r7xA1 LYS 131 HA 0.05 0.06 0.34 -0.75 4.32 4.02 1r7xA1 LYS 131 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 1r7xA1 LYS 131 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 1r7xA1 LYS 131 HG2 0.03 -0.00 -0.20 -0.04 1.46 1.25 1r7xA1 LYS 131 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 1r7xA1 LYS 131 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1r7xA1 LYS 131 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1r7xA1 LYS 131 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1r7xA1 LYS 131 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1r7xA1 LEU 132 H 0.10 0.17 -0.12 -0.55 8.37 7.98 1r7xA1 LEU 132 HA 0.09 0.03 0.41 -0.75 4.35 4.12 1r7xA1 LEU 132 HB2 0.07 -0.03 0.10 -0.04 1.64 1.74 1r7xA1 LEU 132 HB3 0.16 0.12 0.11 -0.04 1.64 1.99 1r7xA1 LEU 132 HG 0.12 0.02 -0.11 -0.04 1.64 1.63 1r7xA1 LEU 132 HD13 0.07 -0.01 0.05 -0.04 0.93 1.00 1r7xA1 LEU 132 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 1r7xA1 PHE 133 H 0.32 0.45 -0.14 -0.55 8.34 8.42 1r7xA1 PHE 133 HA 0.21 0.04 0.50 -0.75 4.62 4.61 1r7xA1 PHE 133 HB2 0.16 0.24 0.22 -0.04 3.15 3.73 1r7xA1 PHE 133 HB3 0.12 -0.01 0.21 -0.04 3.06 3.35 1r7xA1 PHE 133 HD2 0.12 0.05 -0.12 -0.04 7.28 7.28 1r7xA1 PHE 133 HE2 0.29 0.02 -0.16 -0.04 7.38 7.49 1r7xA1 PHE 133 HZ 0.20 -0.00 -0.20 -0.04 7.32 7.28 1r7xA1 LEU 134 H 0.25 0.74 0.03 -0.55 8.37 8.84 1r7xA1 LEU 134 HA -0.12 0.02 0.43 -0.75 4.35 3.91 1r7xA1 LEU 134 HB2 0.00 0.07 0.10 -0.04 1.64 1.78 1r7xA1 LEU 134 HB3 -0.19 -0.02 -0.04 -0.04 1.64 1.35 1r7xA1 LEU 134 HG 0.22 0.07 0.08 -0.04 1.64 1.96 1r7xA1 LEU 134 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1r7xA1 LEU 134 HD23 -0.28 -0.02 -0.06 -0.04 0.89 0.49 1r7xA1 GLU 135 H 0.04 0.61 -0.06 -0.55 8.60 8.65 1r7xA1 GLU 135 HA -0.00 0.05 0.44 -0.75 4.29 4.03 1r7xA1 GLU 135 HB2 0.05 0.04 0.14 -0.04 2.09 2.28 1r7xA1 GLU 135 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 1r7xA1 GLU 135 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 1r7xA1 GLU 135 HG3 0.03 0.37 0.13 -0.04 2.34 2.83 1r7xA1 THR 136 H 0.08 0.60 -0.09 -0.55 8.28 8.32 1r7xA1 THR 136 HA 0.11 0.07 0.56 -0.75 4.39 4.37 1r7xA1 THR 136 HB 0.34 0.21 0.24 -0.04 4.32 5.06 1r7xA1 THR 136 HG23 0.13 0.00 0.10 -0.04 1.22 1.42 1r7xA1 ALA 137 H -0.04 0.51 -0.16 -0.55 8.40 8.15 1r7xA1 ALA 137 HA -0.81 -0.04 0.47 -0.75 4.34 3.20 1r7xA1 ALA 137 HB3 -0.26 0.04 0.09 -0.04 1.41 1.24 1r7xA1 GLU 138 H -0.02 0.45 -0.30 -0.55 8.60 8.18 1r7xA1 GLU 138 HA 0.05 0.03 0.37 -0.75 4.29 3.99 1r7xA1 GLU 138 HB2 -0.01 0.20 0.19 -0.04 2.09 2.42 1r7xA1 GLU 138 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 1r7xA1 GLU 138 HG2 0.01 0.12 0.04 -0.04 2.34 2.46 1r7xA1 GLU 138 HG3 0.01 0.17 0.07 -0.04 2.34 2.54 1r7xA1 LYS 139 H -0.08 0.25 -0.47 -0.55 8.42 7.57 1r7xA1 LYS 139 HA -0.15 0.13 0.75 -0.75 4.32 4.29 1r7xA1 LYS 139 HB2 -0.32 0.10 0.09 -0.04 1.87 1.69 1r7xA1 LYS 139 HB3 -0.48 -0.07 0.02 -0.04 1.79 1.21 1r7xA1 LYS 139 HG2 -0.09 -0.04 -0.04 -0.04 1.46 1.25 1r7xA1 LYS 139 HG3 -0.07 0.13 -0.01 -0.04 1.46 1.47 1r7xA1 LYS 139 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 1r7xA1 LYS 139 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.51 1r7xA1 LYS 139 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1r7xA1 LYS 139 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1r7xA1 HIS 140 H -0.09 0.30 -0.08 -0.55 8.41 7.99 1r7xA1 HIS 140 HA -0.01 0.17 0.99 -0.75 4.63 5.02 1r7xA1 HIS 140 HB2 0.04 0.03 -0.05 -0.04 3.26 3.24 1r7xA1 HIS 140 HB3 0.05 0.10 -0.17 -0.04 3.20 3.14 1r7xA1 HIS 140 HD2 0.07 -0.12 -0.28 -0.04 6.97 6.60 1r7xA1 HIS 140 HE1 0.07 0.01 -0.12 -0.04 7.75 7.66 1r7xA1 PHE 141 H -0.13 0.68 0.16 -0.55 8.34 8.49 1r7xA1 PHE 141 HA -0.33 0.29 1.07 -0.75 4.62 4.89 1r7xA1 PHE 141 HB2 -1.29 -0.08 0.08 -0.04 3.15 1.82 1r7xA1 PHE 141 HB3 -0.47 0.11 0.18 -0.04 3.06 2.84 1r7xA1 PHE 141 HD2 -0.23 0.01 -0.11 -0.04 7.28 6.90 1r7xA1 PHE 141 HE2 -0.13 -0.01 -0.20 -0.04 7.38 7.00 1r7xA1 PHE 141 HZ -0.10 -0.01 -0.21 -0.04 7.32 6.96 1r7xA1 MET 142 H -0.62 0.56 0.35 -0.55 8.47 8.20 1r7xA1 MET 142 HA -0.40 -0.14 0.30 -0.75 4.52 3.53 1r7xA1 MET 142 HB2 -0.53 0.21 -0.21 -0.04 2.15 1.58 1r7xA1 MET 142 HB3 -0.37 -0.04 0.04 -0.04 2.03 1.62 1r7xA1 MET 142 HG2 -2.39 0.00 -0.23 -0.04 2.63 -0.02 1r7xA1 MET 142 HG3 -0.93 0.03 -0.19 -0.04 2.56 1.42 1r7xA1 MET 142 HE3 -0.57 0.01 -0.31 -0.04 2.10 1.20 1r7xA1 VAL 143 H -0.11 0.04 -0.53 -0.55 8.24 7.10 1r7xA1 VAL 143 HA -0.04 0.13 0.31 -0.75 4.13 3.78 1r7xA1 VAL 143 HB 0.01 -0.10 -0.03 -0.04 2.12 1.96 1r7xA1 VAL 143 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 1r7xA1 VAL 143 HG23 -0.05 0.06 -0.34 -0.04 0.95 0.58 1r7xA1 GLY 144 H -0.04 0.23 0.18 -0.55 8.43 8.26 1r7xA1 GLY 144 HA2 -0.09 -0.03 0.34 -0.51 4.01 3.71 1r7xA1 GLY 144 HA3 -0.15 0.11 0.79 -0.51 4.01 4.25 1r7xA1 HIS 145 H 0.04 0.54 -0.10 -0.55 8.41 8.35 1r7xA1 HIS 145 HA -0.03 0.16 0.89 -0.75 4.63 4.90 1r7xA1 HIS 145 HB2 -0.15 0.05 -0.04 -0.04 3.26 3.09 1r7xA1 HIS 145 HB3 -0.06 0.10 0.08 -0.04 3.20 3.28 1r7xA1 HIS 145 HD2 -0.13 0.09 -0.40 -0.04 6.97 6.48 1r7xA1 HIS 145 HE1 0.05 0.07 0.04 -0.04 7.75 7.87 1r7xA1 ARG 146 H 0.09 0.27 0.21 -0.55 8.46 8.48 1r7xA1 ARG 146 HA 0.00 0.29 0.70 -0.75 4.34 4.58 1r7xA1 ARG 146 HB2 0.06 0.09 0.23 -0.04 1.90 2.25 1r7xA1 ARG 146 HB3 0.03 -0.02 0.05 -0.04 1.80 1.82 1r7xA1 ARG 146 HG2 0.01 0.01 0.09 -0.04 1.67 1.74 1r7xA1 ARG 146 HG3 0.03 -0.04 0.05 -0.04 1.67 1.67 1r7xA1 ARG 146 HD2 0.05 0.11 -0.06 -0.04 3.22 3.28 1r7xA1 ARG 146 HD3 0.03 -0.03 0.00 -0.04 3.22 3.19 1r7xA1 VAL 147 H -0.03 0.44 0.42 -0.55 8.24 8.52 1r7xA1 VAL 147 HA -0.01 0.25 1.11 -0.75 4.13 4.73 1r7xA1 VAL 147 HB -0.14 -0.04 0.10 -0.04 2.12 2.00 1r7xA1 VAL 147 HG13 -0.42 -0.02 -0.20 -0.04 0.97 0.29 1r7xA1 VAL 147 HG23 -0.08 0.06 -0.24 -0.04 0.95 0.64 1r7xA1 HIS 148 H 0.05 0.65 0.29 -0.55 8.41 8.85 1r7xA1 HIS 148 HA -0.14 0.23 1.06 -0.75 4.63 5.02 1r7xA1 HIS 148 HB2 -0.02 0.04 -0.14 -0.04 3.26 3.11 1r7xA1 HIS 148 HB3 0.03 -0.09 0.06 -0.04 3.20 3.16 1r7xA1 HIS 148 HD2 -0.52 0.24 -0.23 -0.04 6.97 6.41 1r7xA1 HIS 148 HE1 -0.00 -0.02 -0.10 -0.04 7.75 7.58 1r7xA1 TYR 149 H 0.12 0.79 0.40 -0.55 8.29 9.05 1r7xA1 TYR 149 HA 0.10 0.15 0.82 -0.75 4.56 4.88 1r7xA1 TYR 149 HB2 0.03 -0.10 0.21 -0.04 3.06 3.16 1r7xA1 TYR 149 HB3 0.09 -0.01 0.01 -0.04 2.98 3.02 1r7xA1 TYR 149 HD2 0.07 0.05 -0.12 -0.04 7.15 7.12 1r7xA1 TYR 149 HE2 -0.05 -0.01 -0.11 -0.04 6.85 6.64 1r7xA1 TYR 150 H 0.33 0.80 0.40 -0.55 8.29 9.26 1r7xA1 TYR 150 HA -0.00 0.22 1.02 -0.75 4.56 5.04 1r7xA1 TYR 150 HB2 0.22 -0.05 0.14 -0.04 3.06 3.33 1r7xA1 TYR 150 HB3 -0.05 -0.03 -0.01 -0.04 2.98 2.84 1r7xA1 TYR 150 HD2 -0.03 -0.00 -0.12 -0.04 7.15 6.95 1r7xA1 TYR 150 HE2 -0.16 -0.01 -0.10 -0.04 6.85 6.55 1r7xA1 VAL 151 H -0.05 0.70 0.26 -0.55 8.24 8.60 1r7xA1 VAL 151 HA 0.02 0.20 1.04 -0.75 4.13 4.64 1r7xA1 VAL 151 HB -0.04 0.00 0.16 -0.04 2.12 2.21 1r7xA1 VAL 151 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.71 1r7xA1 VAL 151 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 1r7xA1 PHE 152 H 0.01 0.67 0.37 -0.55 8.34 8.84 1r7xA1 PHE 152 HA -0.16 0.37 0.87 -0.75 4.62 4.95 1r7xA1 PHE 152 HB2 -1.26 -0.05 0.21 -0.04 3.15 2.01 1r7xA1 PHE 152 HB3 -0.45 -0.03 -0.02 -0.04 3.06 2.52 1r7xA1 PHE 152 HD2 -0.34 0.10 -0.10 -0.04 7.28 6.89 1r7xA1 PHE 152 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 1r7xA1 PHE 152 HZ 0.04 0.00 -0.12 -0.04 7.32 7.20 1r7xA1 THR 153 H -0.00 0.63 0.32 -0.55 8.28 8.68 1r7xA1 THR 153 HA 0.06 0.17 0.71 -0.75 4.39 4.58 1r7xA1 THR 153 HB 0.02 0.06 -0.21 -0.04 4.32 4.16 1r7xA1 THR 153 HG23 -0.01 0.04 -0.29 -0.04 1.22 0.92 1r7xA1 ASP 154 H 0.06 0.21 0.27 -0.55 8.40 8.39 1r7xA1 ASP 154 HA 0.04 0.29 0.84 -0.75 4.63 5.04 1r7xA1 ASP 154 HB2 0.05 0.08 0.21 -0.04 2.71 3.00 1r7xA1 ASP 154 HB3 0.06 0.00 0.13 -0.04 2.70 2.85 1r7xA1 GLN 155 H 0.03 0.06 -0.20 -0.55 8.47 7.82 1r7xA1 GLN 155 HA 0.02 0.25 0.84 -0.75 4.36 4.72 1r7xA1 GLN 155 HB2 0.03 0.02 0.12 -0.04 2.15 2.28 1r7xA1 GLN 155 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 1r7xA1 GLN 155 HG2 0.03 0.08 -0.02 -0.04 2.40 2.44 1r7xA1 GLN 155 HG3 0.04 -0.06 -0.46 -0.04 2.39 1.86 1r7xA1 GLN 155 HE21 0.06 0.44 0.03 -0.04 6.97 7.46 1r7xA1 GLN 155 HE22 0.06 -0.19 0.01 -0.04 7.69 7.53 1r7xA1 PRO 156 HA -0.01 0.08 0.32 -0.51 4.44 4.32 1r7xA1 PRO 156 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 1r7xA1 PRO 156 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 1r7xA1 PRO 156 HG2 0.00 0.07 0.01 -0.04 2.03 2.08 1r7xA1 PRO 156 HG3 -0.00 0.05 -0.05 -0.04 2.03 1.99 1r7xA1 PRO 156 HD2 0.01 0.13 0.04 -0.04 3.68 3.82 1r7xA1 PRO 156 HD3 0.02 0.13 -0.54 -0.04 3.65 3.21 1r7xA1 ALA 157 H 0.00 0.08 -0.25 -0.55 8.40 7.69 1r7xA1 ALA 157 HA -0.00 0.16 0.43 -0.75 4.34 4.17 1r7xA1 ALA 157 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 1r7xA1 ALA 158 H 0.01 0.37 -0.38 -0.55 8.40 7.85 1r7xA1 ALA 158 HA 0.01 0.12 0.54 -0.75 4.34 4.25 1r7xA1 ALA 158 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1r7xA1 VAL 159 H 0.00 0.27 -0.34 -0.55 8.24 7.63 1r7xA1 VAL 159 HA 0.01 0.01 0.41 -0.75 4.13 3.80 1r7xA1 VAL 159 HB -0.01 0.08 0.08 -0.04 2.12 2.23 1r7xA1 VAL 159 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1r7xA1 VAL 159 HG23 -0.00 -0.03 -0.00 -0.04 0.95 0.88 1r7xA1 PRO 160 HA -0.00 0.06 0.43 -0.51 4.44 4.43 1r7xA1 PRO 160 HB2 0.01 0.02 -0.10 -0.04 2.28 2.16 1r7xA1 PRO 160 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1r7xA1 PRO 160 HG2 0.01 0.03 -0.07 -0.04 2.03 1.96 1r7xA1 PRO 160 HG3 0.03 -0.13 -0.09 -0.04 2.03 1.81 1r7xA1 PRO 160 HD2 0.02 0.01 0.19 -0.04 3.68 3.86 1r7xA1 PRO 160 HD3 0.02 0.25 0.25 -0.04 3.65 4.13 1r7xA1 ARG 161 H -0.00 0.13 0.09 -0.55 8.46 8.12 1r7xA1 ARG 161 HA -0.01 0.15 0.62 -0.75 4.34 4.34 1r7xA1 ARG 161 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 1r7xA1 ARG 161 HB3 -0.01 -0.04 0.19 -0.04 1.80 1.90 1r7xA1 ARG 161 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.56 1r7xA1 ARG 161 HG3 -0.01 0.06 -0.05 -0.04 1.67 1.64 1r7xA1 ARG 161 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1r7xA1 ARG 161 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1r7xA1 VAL 162 H -0.03 0.29 0.05 -0.55 8.24 8.00 1r7xA1 VAL 162 HA -0.01 0.09 0.73 -0.75 4.13 4.18 1r7xA1 VAL 162 HB -0.07 0.01 -0.04 -0.04 2.12 1.98 1r7xA1 VAL 162 HG13 -0.03 0.03 -0.25 -0.04 0.97 0.68 1r7xA1 VAL 162 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.73 1r7xA1 THR 163 H -0.01 0.11 0.11 -0.55 8.28 7.94 1r7xA1 THR 163 HA -0.01 0.05 0.49 -0.75 4.39 4.17 1r7xA1 THR 163 HB -0.00 -0.02 0.10 -0.04 4.32 4.36 1r7xA1 THR 163 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 1r7xA1 LEU 164 H 0.00 0.13 0.20 -0.55 8.37 8.16 1r7xA1 LEU 164 HA 0.03 0.16 0.92 -0.75 4.35 4.71 1r7xA1 LEU 164 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1r7xA1 LEU 164 HB3 0.09 0.04 0.00 -0.04 1.64 1.73 1r7xA1 LEU 164 HG 0.01 0.07 -0.03 -0.04 1.64 1.65 1r7xA1 LEU 164 HD13 0.10 -0.01 -0.19 -0.04 0.93 0.79 1r7xA1 LEU 164 HD23 -0.01 -0.00 -0.36 -0.04 0.89 0.47 1r7xA1 GLY 165 H 0.04 0.13 0.13 -0.55 8.43 8.18 1r7xA1 GLY 165 HA2 0.00 0.03 0.50 -0.51 4.01 4.04 1r7xA1 GLY 165 HA3 0.01 0.07 0.35 -0.51 4.01 3.93 1r7xA1 THR 166 H -0.01 0.06 0.16 -0.55 8.28 7.94 1r7xA1 THR 166 HA -0.01 0.07 0.47 -0.75 4.39 4.17 1r7xA1 THR 166 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 1r7xA1 THR 166 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.17 1r7xA1 GLY 167 H -0.01 0.11 0.18 -0.55 8.43 8.15 1r7xA1 GLY 167 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1r7xA1 GLY 167 HA3 -0.02 0.12 0.45 -0.51 4.01 4.05 1r7xA1 ARG 168 H -0.01 0.25 -0.16 -0.55 8.46 7.98 1r7xA1 ARG 168 HA -0.04 0.31 1.12 -0.75 4.34 4.97 1r7xA1 ARG 168 HB2 0.06 0.04 0.01 -0.04 1.90 1.97 1r7xA1 ARG 168 HB3 0.06 -0.03 0.03 -0.04 1.80 1.82 1r7xA1 ARG 168 HG2 -0.03 0.04 -0.04 -0.04 1.67 1.60 1r7xA1 ARG 168 HG3 -0.01 0.08 -0.53 -0.04 1.67 1.17 1r7xA1 ARG 168 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.12 1r7xA1 ARG 168 HD3 0.04 -0.20 -0.02 -0.04 3.22 3.00 1r7xA1 GLN 169 H -0.10 0.67 0.44 -0.55 8.47 8.94 1r7xA1 GLN 169 HA -0.02 0.18 0.91 -0.75 4.36 4.67 1r7xA1 GLN 169 HB2 -0.19 -0.03 0.10 -0.04 2.15 2.00 1r7xA1 GLN 169 HB3 -0.15 0.02 -0.16 -0.04 2.02 1.68 1r7xA1 GLN 169 HG2 -0.45 0.08 0.01 -0.04 2.40 1.99 1r7xA1 GLN 169 HG3 -1.08 -0.05 -0.18 -0.04 2.39 1.04 1r7xA1 GLN 169 HE21 -0.13 -0.01 -0.06 -0.04 6.97 6.74 1r7xA1 GLN 169 HE22 -0.22 0.05 -0.09 -0.04 7.69 7.39 1r7xA1 LEU 170 H -0.03 0.24 0.20 -0.55 8.37 8.24 1r7xA1 LEU 170 HA 0.14 0.23 1.07 -0.75 4.35 5.04 1r7xA1 LEU 170 HB2 0.10 0.02 -0.12 -0.04 1.64 1.60 1r7xA1 LEU 170 HB3 0.01 -0.00 0.07 -0.04 1.64 1.68 1r7xA1 LEU 170 HG 0.06 0.02 -0.09 -0.04 1.64 1.59 1r7xA1 LEU 170 HD13 -0.14 -0.00 -0.07 -0.04 0.93 0.67 1r7xA1 LEU 170 HD23 -0.01 -0.01 -0.41 -0.04 0.89 0.41 1r7xA1 SER 171 H 0.01 0.76 0.33 -0.55 8.46 9.01 1r7xA1 SER 171 HA 0.00 0.15 0.98 -0.75 4.49 4.87 1r7xA1 SER 171 HB2 -0.06 -0.00 0.11 -0.04 3.95 3.96 1r7xA1 SER 171 HB3 0.02 0.02 -0.02 -0.04 3.93 3.90 1r7xA1 VAL 172 H -0.03 0.19 0.16 -0.55 8.24 8.01 1r7xA1 VAL 172 HA -0.09 0.22 0.95 -0.75 4.13 4.45 1r7xA1 VAL 172 HB -0.04 -0.03 0.16 -0.04 2.12 2.18 1r7xA1 VAL 172 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1r7xA1 VAL 172 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 1r7xA1 LEU 173 H -0.26 0.77 0.28 -0.55 8.37 8.61 1r7xA1 LEU 173 HA -0.13 0.15 0.98 -0.75 4.35 4.59 1r7xA1 LEU 173 HB2 -0.93 -0.06 0.01 -0.04 1.64 0.62 1r7xA1 LEU 173 HB3 -0.25 0.05 -0.05 -0.04 1.64 1.35 1r7xA1 LEU 173 HG -0.44 -0.00 -0.13 -0.04 1.64 1.03 1r7xA1 LEU 173 HD13 -0.10 0.06 -0.10 -0.04 0.93 0.74 1r7xA1 LEU 173 HD23 -0.32 -0.06 -0.40 -0.04 0.89 0.07 1r7xA1 GLU 174 H -0.04 0.15 0.16 -0.55 8.60 8.32 1r7xA1 GLU 174 HA 0.00 0.31 0.75 -0.75 4.29 4.60 1r7xA1 GLU 174 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 1r7xA1 GLU 174 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 1r7xA1 GLU 174 HG2 0.02 0.03 -0.11 -0.04 2.34 2.24 1r7xA1 GLU 174 HG3 0.02 0.03 0.12 -0.04 2.34 2.47 1r7xA1 VAL 175 H 0.05 0.44 0.16 -0.55 8.24 8.34 1r7xA1 VAL 175 HA 0.08 0.26 0.73 -0.75 4.13 4.44 1r7xA1 VAL 175 HB 0.12 0.01 0.02 -0.04 2.12 2.22 1r7xA1 VAL 175 HG13 0.21 0.04 -0.27 -0.04 0.97 0.91 1r7xA1 VAL 175 HG23 0.12 0.00 -0.17 -0.04 0.95 0.85 1r7xA1 CYS 196 HA -0.06 0.00 0.21 -0.75 4.58 3.97 1r7xA1 CYS 196 HB2 -0.05 -0.10 0.07 -0.04 2.97 2.85 1r7xA1 CYS 196 HB3 -0.04 0.09 0.07 -0.04 2.97 3.04 1r7xA1 GLU 197 H -0.06 0.17 0.10 -0.55 8.60 8.26 1r7xA1 GLU 197 HA -0.12 0.10 0.40 -0.75 4.29 3.92 1r7xA1 GLU 197 HB2 0.05 0.03 0.06 -0.04 2.09 2.19 1r7xA1 GLU 197 HB3 0.00 0.03 0.10 -0.04 1.99 2.09 1r7xA1 GLU 197 HG2 -0.03 -0.05 0.07 -0.04 2.34 2.28 1r7xA1 GLU 197 HG3 -0.01 0.04 -0.22 -0.04 2.34 2.10 1r7xA1 ARG 198 H -0.05 0.00 -0.32 -0.55 8.46 7.54 1r7xA1 ARG 198 HA -0.01 0.06 0.33 -0.75 4.34 3.97 1r7xA1 ARG 198 HB2 -0.04 0.04 -0.06 -0.04 1.90 1.81 1r7xA1 ARG 198 HB3 -0.02 0.06 -0.00 -0.04 1.80 1.79 1r7xA1 ARG 198 HG2 -0.02 0.06 -0.01 -0.04 1.67 1.66 1r7xA1 ARG 198 HG3 -0.02 0.02 -0.00 -0.04 1.67 1.63 1r7xA1 ARG 198 HD2 -0.04 0.00 0.05 -0.04 3.22 3.19 1r7xA1 ARG 198 HD3 -0.04 0.07 -0.00 -0.04 3.22 3.21 1r7xA1 ARG 199 H -0.13 0.36 -0.44 -0.55 8.46 7.70 1r7xA1 ARG 199 HA -0.04 0.04 0.34 -0.75 4.34 3.93 1r7xA1 ARG 199 HB2 -0.13 -0.01 0.07 -0.04 1.90 1.80 1r7xA1 ARG 199 HB3 -0.35 0.28 0.14 -0.04 1.80 1.84 1r7xA1 ARG 199 HG2 -0.16 -0.02 -0.36 -0.04 1.67 1.08 1r7xA1 ARG 199 HG3 -0.03 -0.02 -0.06 -0.04 1.67 1.52 1r7xA1 ARG 199 HD2 -0.03 -0.03 -0.09 -0.04 3.22 3.04 1r7xA1 ARG 199 HD3 -0.11 0.00 -0.02 -0.04 3.22 3.05 1r7xA1 PHE 200 H -0.23 0.23 -0.17 -0.55 8.34 7.62 1r7xA1 PHE 200 HA -0.11 0.03 0.33 -0.75 4.62 4.12 1r7xA1 PHE 200 HB2 -0.08 0.16 0.12 -0.04 3.15 3.31 1r7xA1 PHE 200 HB3 -0.10 -0.02 -0.07 -0.04 3.06 2.83 1r7xA1 PHE 200 HD2 -0.30 -0.00 -0.03 -0.04 7.28 6.91 1r7xA1 PHE 200 HE2 -1.26 -0.00 -0.09 -0.04 7.38 5.98 1r7xA1 PHE 200 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.16 1r7xA1 LEU 201 H 0.09 0.26 -0.26 -0.55 8.37 7.91 1r7xA1 LEU 201 HA 0.04 0.01 0.37 -0.75 4.35 4.01 1r7xA1 LEU 201 HB2 0.02 0.18 0.11 -0.04 1.64 1.91 1r7xA1 LEU 201 HB3 0.01 0.00 0.00 -0.04 1.64 1.61 1r7xA1 LEU 201 HG 0.04 -0.02 -0.02 -0.04 1.64 1.60 1r7xA1 LEU 201 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1r7xA1 LEU 201 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1r7xA1 SER 202 H 0.05 0.34 -0.33 -0.55 8.46 7.97 1r7xA1 SER 202 HA 0.03 0.19 0.90 -0.75 4.49 4.85 1r7xA1 SER 202 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 1r7xA1 SER 202 HB3 0.02 -0.07 0.01 -0.04 3.93 3.86 1r7xA1 GLU 203 H 0.11 0.26 -0.06 -0.55 8.60 8.36 1r7xA1 GLU 203 HA 0.12 0.20 0.97 -0.75 4.29 4.83 1r7xA1 GLU 203 HB2 0.25 -0.03 -0.01 -0.04 2.09 2.25 1r7xA1 GLU 203 HB3 0.28 -0.05 -0.00 -0.04 1.99 2.17 1r7xA1 GLU 203 HG2 0.12 0.00 -0.16 -0.04 2.34 2.26 1r7xA1 GLU 203 HG3 0.10 0.30 -0.02 -0.04 2.34 2.68 1r7xA1 VAL 204 H 0.11 0.53 0.13 -0.55 8.24 8.47 1r7xA1 VAL 204 HA 0.11 0.20 0.84 -0.75 4.13 4.53 1r7xA1 VAL 204 HB 0.11 0.01 0.06 -0.04 2.12 2.25 1r7xA1 VAL 204 HG13 0.27 -0.02 -0.33 -0.04 0.97 0.85 1r7xA1 VAL 204 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1r7xA1 ASP 205 H 0.08 0.64 0.40 -0.55 8.40 8.96 1r7xA1 ASP 205 HA -0.11 0.15 0.87 -0.75 4.63 4.79 1r7xA1 ASP 205 HB2 0.14 0.02 0.18 -0.04 2.71 3.01 1r7xA1 ASP 205 HB3 -0.22 -0.04 0.10 -0.04 2.70 2.51 1r7xA1 TYR 206 H 0.13 0.35 0.35 -0.55 8.29 8.58 1r7xA1 TYR 206 HA -0.01 0.14 0.99 -0.75 4.56 4.92 1r7xA1 TYR 206 HB2 -0.01 -0.05 -0.00 -0.04 3.06 2.96 1r7xA1 TYR 206 HB3 0.01 0.07 -0.03 -0.04 2.98 2.99 1r7xA1 TYR 206 HD2 0.05 0.01 -0.27 -0.04 7.15 6.89 1r7xA1 TYR 206 HE2 0.14 -0.01 -0.22 -0.04 6.85 6.73 1r7xA1 LEU 207 H 0.04 0.73 0.29 -0.55 8.37 8.89 1r7xA1 LEU 207 HA -0.09 0.25 1.03 -0.75 4.35 4.79 1r7xA1 LEU 207 HB2 -0.17 -0.00 0.02 -0.04 1.64 1.44 1r7xA1 LEU 207 HB3 -0.27 -0.00 -0.09 -0.04 1.64 1.23 1r7xA1 LEU 207 HG -0.30 -0.03 -0.27 -0.04 1.64 1.00 1r7xA1 LEU 207 HD13 -0.48 -0.01 -0.08 -0.04 0.93 0.32 1r7xA1 LEU 207 HD23 -0.84 0.02 -0.04 -0.04 0.89 -0.02 1r7xA1 VAL 208 H -0.03 0.65 0.32 -0.55 8.24 8.63 1r7xA1 VAL 208 HA -0.12 0.19 0.95 -0.75 4.13 4.39 1r7xA1 VAL 208 HB 0.10 0.02 0.15 -0.04 2.12 2.35 1r7xA1 VAL 208 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 1r7xA1 VAL 208 HG23 0.18 -0.01 -0.25 -0.04 0.95 0.82 1r7xA1 CYS 209 H -0.51 0.82 0.32 -0.55 8.50 8.58 1r7xA1 CYS 209 HA -0.13 0.20 1.04 -0.75 4.58 4.94 1r7xA1 CYS 209 HB2 -1.38 -0.03 0.06 -0.04 2.97 1.57 1r7xA1 CYS 209 HB3 -0.33 -0.01 0.01 -0.04 2.97 2.60 1r7xA1 VAL 210 H 0.08 0.52 0.29 -0.55 8.24 8.58 1r7xA1 VAL 210 HA 0.24 0.37 0.90 -0.75 4.13 4.88 1r7xA1 VAL 210 HB 0.59 0.03 0.16 -0.04 2.12 2.86 1r7xA1 VAL 210 HG13 0.47 -0.02 -0.27 -0.04 0.97 1.11 1r7xA1 VAL 210 HG23 0.42 0.01 -0.26 -0.04 0.95 1.08 1r7xA1 ASP 211 H 0.17 0.31 0.24 -0.55 8.40 8.58 1r7xA1 ASP 211 HA -0.02 0.06 0.75 -0.75 4.63 4.67 1r7xA1 ASP 211 HB2 -0.05 0.07 0.10 -0.04 2.71 2.78 1r7xA1 ASP 211 HB3 -0.10 -0.11 0.04 -0.04 2.70 2.48 1r7xA1 VAL 212 H -0.12 0.12 0.19 -0.55 8.24 7.88 1r7xA1 VAL 212 HA -0.54 0.20 0.46 -0.75 4.13 3.50 1r7xA1 VAL 212 HB -0.17 -0.02 -0.03 -0.04 2.12 1.86 1r7xA1 VAL 212 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.93 1r7xA1 VAL 212 HG23 -0.16 0.00 -0.13 -0.04 0.95 0.63 1r7xA1 ASP 213 H -0.21 0.02 -0.09 -0.55 8.40 7.58 1r7xA1 ASP 213 HA -0.47 0.15 0.62 -0.75 4.63 4.19 1r7xA1 ASP 213 HB2 -0.80 0.04 0.24 -0.04 2.71 2.14 1r7xA1 ASP 213 HB3 -1.40 -0.02 0.13 -0.04 2.70 1.37 1r7xA1 MET 214 H 0.09 0.69 -0.17 -0.55 8.47 8.54 1r7xA1 MET 214 HA -0.24 0.14 0.83 -0.75 4.52 4.49 1r7xA1 MET 214 HB2 -0.30 0.03 -0.17 -0.04 2.15 1.67 1r7xA1 MET 214 HB3 -1.19 0.04 -0.01 -0.04 2.03 0.84 1r7xA1 MET 214 HG2 -0.24 -0.28 -0.86 -0.04 2.63 1.21 1r7xA1 MET 214 HG3 -0.44 0.07 -0.17 -0.04 2.56 1.97 1r7xA1 MET 214 HE3 -0.94 0.02 -0.29 -0.04 2.10 0.85 1r7xA1 GLU 215 H -0.35 0.54 0.26 -0.55 8.60 8.50 1r7xA1 GLU 215 HA 0.10 0.13 0.60 -0.75 4.29 4.36 1r7xA1 GLU 215 HB2 0.09 0.06 0.01 -0.04 2.09 2.21 1r7xA1 GLU 215 HB3 0.06 -0.01 -0.27 -0.04 1.99 1.73 1r7xA1 GLU 215 HG2 -0.06 0.00 -0.17 -0.04 2.34 2.07 1r7xA1 GLU 215 HG3 -0.02 0.01 -0.45 -0.04 2.34 1.85 1r7xA1 PHE 216 H 0.34 0.15 0.11 -0.55 8.34 8.38 1r7xA1 PHE 216 HA 0.18 0.20 0.89 -0.75 4.62 5.14 1r7xA1 PHE 216 HB2 0.17 -0.01 -0.12 -0.04 3.15 3.15 1r7xA1 PHE 216 HB3 0.09 0.11 0.00 -0.04 3.06 3.22 1r7xA1 PHE 216 HD2 -0.08 0.07 -0.07 -0.04 7.28 7.16 1r7xA1 PHE 216 HE2 -0.56 -0.00 -0.09 -0.04 7.38 6.69 1r7xA1 PHE 216 HZ -0.67 -0.01 -0.10 -0.04 7.32 6.50 1r7xA1 ARG 217 H -0.07 0.58 0.23 -0.55 8.46 8.65 1r7xA1 ARG 217 HA -0.12 0.15 0.89 -0.75 4.34 4.50 1r7xA1 ARG 217 HB2 -0.16 0.09 -0.08 -0.04 1.90 1.71 1r7xA1 ARG 217 HB3 -0.13 -0.04 0.06 -0.04 1.80 1.66 1r7xA1 ARG 217 HG2 -0.02 0.02 -0.12 -0.04 1.67 1.51 1r7xA1 ARG 217 HG3 -0.06 -0.01 -0.44 -0.04 1.67 1.13 1r7xA1 ARG 217 HD2 -0.05 -0.03 -0.11 -0.04 3.22 2.99 1r7xA1 ARG 217 HD3 -0.11 -0.06 -0.15 -0.04 3.22 2.85 1r7xA1 ASP 218 H -0.27 0.36 0.31 -0.55 8.40 8.25 1r7xA1 ASP 218 HA -0.28 0.14 0.53 -0.75 4.63 4.27 1r7xA1 ASP 218 HB2 -0.14 0.16 -0.34 -0.04 2.71 2.35 1r7xA1 ASP 218 HB3 -0.08 -0.02 -0.16 -0.04 2.70 2.40 1r7xA1 HIS 219 H 0.17 0.07 0.11 -0.55 8.41 8.21 1r7xA1 HIS 219 HA 0.13 0.20 0.44 -0.75 4.63 4.64 1r7xA1 HIS 219 HB2 0.09 0.05 0.12 -0.04 3.26 3.48 1r7xA1 HIS 219 HB3 0.08 -0.06 0.11 -0.04 3.20 3.29 1r7xA1 HIS 219 HD2 0.19 -0.02 -0.24 -0.04 6.97 6.85 1r7xA1 HIS 219 HE1 -0.00 0.03 -0.05 -0.04 7.75 7.68 1r7xA1 VAL 220 H -0.35 0.66 0.20 -0.55 8.24 8.20 1r7xA1 VAL 220 HA 0.04 0.04 0.63 -0.75 4.13 4.10 1r7xA1 VAL 220 HB 0.22 0.03 0.11 -0.04 2.12 2.44 1r7xA1 VAL 220 HG13 0.36 -0.01 -0.11 -0.04 0.97 1.16 1r7xA1 VAL 220 HG23 0.25 0.04 -0.23 -0.04 0.95 0.97 1r7xA1 GLY 221 H -0.33 0.09 -0.02 -0.55 8.43 7.63 1r7xA1 GLY 221 HA2 -0.53 0.22 1.01 -0.51 4.01 4.21 1r7xA1 GLY 221 HA3 -0.32 0.01 0.34 -0.51 4.01 3.53 1r7xA1 VAL 222 H -0.40 0.22 0.07 -0.55 8.24 7.58 1r7xA1 VAL 222 HA -0.80 0.11 0.28 -0.75 4.13 2.97 1r7xA1 VAL 222 HB -1.77 0.08 0.03 -0.04 2.12 0.42 1r7xA1 VAL 222 HG13 -1.03 0.02 -0.03 -0.04 0.97 -0.11 1r7xA1 VAL 222 HG23 -0.22 0.02 -0.25 -0.04 0.95 0.46 1r7xA1 GLU 223 H -0.38 -0.03 -0.58 -0.55 8.60 7.07 1r7xA1 GLU 223 HA -0.38 0.12 0.31 -0.75 4.29 3.58 1r7xA1 GLU 223 HB2 -0.99 0.05 -0.03 -0.04 2.09 1.07 1r7xA1 GLU 223 HB3 -1.03 -0.09 -0.05 -0.04 1.99 0.78 1r7xA1 GLU 223 HG2 -0.48 0.13 -0.37 -0.04 2.34 1.58 1r7xA1 GLU 223 HG3 -0.98 -0.01 -0.17 -0.04 2.34 1.13 1r7xA1 ILE 224 H -0.53 0.33 -0.43 -0.55 8.25 7.07 1r7xA1 ILE 224 HA -0.59 0.14 0.48 -0.75 4.18 3.45 1r7xA1 ILE 224 HB -1.18 -0.02 -0.10 -0.04 1.89 0.55 1r7xA1 ILE 224 HG12 -0.55 0.15 -0.12 -0.04 1.49 0.93 1r7xA1 ILE 224 HG13 -0.67 0.01 -0.66 -0.04 1.21 -0.15 1r7xA1 ILE 224 HG23 -0.59 -0.01 -0.11 -0.04 0.93 0.18 1r7xA1 ILE 224 HD13 -0.41 -0.02 -0.22 -0.04 0.88 0.20 1r7xA1 LEU 225 H -0.62 0.25 -0.29 -0.55 8.37 7.16 1r7xA1 LEU 225 HA -0.41 -0.01 0.35 -0.75 4.35 3.53 1r7xA1 LEU 225 HB2 -1.05 0.11 0.05 -0.04 1.64 0.71 1r7xA1 LEU 225 HB3 -1.24 -0.01 -0.10 -0.04 1.64 0.25 1r7xA1 LEU 225 HG -0.76 -0.10 -0.06 -0.04 1.64 0.67 1r7xA1 LEU 225 HD13 -0.96 -0.00 -0.10 -0.04 0.93 -0.17 1r7xA1 LEU 225 HD23 -0.54 0.01 -0.19 -0.04 0.89 0.12 1r7xA1 THR 226 H 0.05 0.31 0.16 -0.55 8.28 8.25 1r7xA1 THR 226 HA 0.17 0.12 0.43 -0.75 4.39 4.36 1r7xA1 THR 226 HB 0.02 0.23 -0.41 -0.04 4.32 4.12 1r7xA1 THR 226 HG23 0.17 -0.03 -0.40 -0.04 1.22 0.92 1r7xA1 PRO 227 HA 0.15 -0.07 0.63 -0.51 4.44 4.64 1r7xA1 PRO 227 HB2 0.09 0.07 0.16 -0.04 2.28 2.56 1r7xA1 PRO 227 HB3 0.07 -0.01 0.16 -0.04 2.02 2.19 1r7xA1 PRO 227 HG2 0.09 0.10 0.12 -0.04 2.03 2.29 1r7xA1 PRO 227 HG3 0.10 0.03 0.11 -0.04 2.03 2.23 1r7xA1 PRO 227 HD2 0.12 0.17 0.23 -0.04 3.68 4.16 1r7xA1 PRO 227 HD3 0.16 0.16 0.17 -0.04 3.65 4.10 1r7xA1 LEU 228 H 0.14 0.17 -0.07 -0.55 8.37 8.06 1r7xA1 LEU 228 HA 0.01 0.27 0.91 -0.75 4.35 4.79 1r7xA1 LEU 228 HB2 0.05 0.00 -0.15 -0.04 1.64 1.50 1r7xA1 LEU 228 HB3 0.07 -0.06 0.12 -0.04 1.64 1.73 1r7xA1 LEU 228 HG -0.00 -0.02 -0.21 -0.04 1.64 1.37 1r7xA1 LEU 228 HD13 -0.04 0.03 0.04 -0.04 0.93 0.92 1r7xA1 LEU 228 HD23 0.07 0.03 -0.14 -0.04 0.89 0.81 1r7xA1 PHE 229 H -0.26 0.69 0.34 -0.55 8.34 8.56 1r7xA1 PHE 229 HA 0.00 0.29 1.09 -0.75 4.62 5.24 1r7xA1 PHE 229 HB2 -0.09 0.05 -0.06 -0.04 3.15 3.01 1r7xA1 PHE 229 HB3 -0.06 -0.02 -0.24 -0.04 3.06 2.69 1r7xA1 PHE 229 HD2 -0.12 0.02 -0.42 -0.04 7.28 6.72 1r7xA1 PHE 229 HE2 -0.34 -0.01 -0.35 -0.04 7.38 6.65 1r7xA1 PHE 229 HZ -0.36 0.00 -0.30 -0.04 7.32 6.63 1r7xA1 GLY 230 H 0.17 0.41 0.38 -0.55 8.43 8.84 1r7xA1 GLY 230 HA2 0.05 0.18 0.94 -0.51 4.01 4.67 1r7xA1 GLY 230 HA3 -0.19 0.01 0.34 -0.51 4.01 3.66 1r7xA1 THR 231 H 0.28 0.24 0.25 -0.55 8.28 8.50 1r7xA1 THR 231 HA 0.16 0.14 1.11 -0.75 4.39 5.04 1r7xA1 THR 231 HB 0.33 -0.04 0.12 -0.04 4.32 4.69 1r7xA1 THR 231 HG23 0.27 0.04 -0.25 -0.04 1.22 1.25 1r7xA1 LEU 232 H 0.03 0.69 0.18 -0.55 8.37 8.73 1r7xA1 LEU 232 HA 0.03 0.04 0.46 -0.75 4.35 4.12 1r7xA1 LEU 232 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 1r7xA1 LEU 232 HB3 0.13 0.01 -0.03 -0.04 1.64 1.70 1r7xA1 LEU 232 HG -0.22 0.10 -0.06 -0.04 1.64 1.41 1r7xA1 LEU 232 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 1r7xA1 LEU 232 HD23 -0.48 -0.01 -0.12 -0.04 0.89 0.24 1r7xA1 HIS 233 H 0.25 0.61 0.38 -0.55 8.41 9.10 1r7xA1 HIS 233 HA 0.16 0.09 0.46 -0.75 4.63 4.59 1r7xA1 HIS 233 HB2 0.30 0.07 -0.12 -0.04 3.26 3.46 1r7xA1 HIS 233 HB3 0.46 -0.08 0.09 -0.04 3.20 3.63 1r7xA1 HIS 233 HD2 0.24 -0.00 -0.07 -0.04 6.97 7.09 1r7xA1 HIS 233 HE1 -0.07 0.05 -0.02 -0.04 7.75 7.67 1r7xA1 PRO 234 HA 0.47 0.08 0.47 -0.51 4.44 4.95 1r7xA1 PRO 234 HB2 -0.58 -0.03 0.08 -0.04 2.28 1.70 1r7xA1 PRO 234 HB3 0.09 0.28 0.31 -0.04 2.02 2.66 1r7xA1 PRO 234 HG2 -0.23 -0.06 0.05 -0.04 2.03 1.74 1r7xA1 PRO 234 HG3 -0.26 0.03 0.01 -0.04 2.03 1.76 1r7xA1 PRO 234 HD2 -0.58 -0.05 0.24 -0.04 3.68 3.24 1r7xA1 PRO 234 HD3 -0.05 0.37 0.28 -0.04 3.65 4.21 1r7xA1 SER 235 H 0.69 0.04 -0.35 -0.55 8.46 8.30 1r7xA1 SER 235 HA -0.18 0.21 0.66 -0.75 4.49 4.44 1r7xA1 SER 235 HB2 -0.59 -0.03 -0.02 -0.04 3.95 3.26 1r7xA1 SER 235 HB3 -0.72 0.05 0.06 -0.04 3.93 3.28 1r7xA1 PHE 236 H 0.33 0.32 -0.18 -0.55 8.34 8.26 1r7xA1 PHE 236 HA 0.02 0.27 1.04 -0.75 4.62 5.19 1r7xA1 PHE 236 HB2 -0.06 0.02 0.00 -0.04 3.15 3.07 1r7xA1 PHE 236 HB3 0.20 0.03 0.06 -0.04 3.06 3.30 1r7xA1 PHE 236 HD2 -0.24 -0.02 -0.17 -0.04 7.28 6.82 1r7xA1 PHE 236 HE2 -0.61 0.10 -0.07 -0.04 7.38 6.75 1r7xA1 PHE 236 HZ -0.37 0.03 -0.03 -0.04 7.32 6.91 1r7xA1 TYR 237 H 0.40 0.26 -0.05 -0.55 8.29 8.35 1r7xA1 TYR 237 HA 0.28 0.05 0.36 -0.75 4.56 4.50 1r7xA1 TYR 237 HB2 0.26 -0.00 0.08 -0.04 3.06 3.36 1r7xA1 TYR 237 HB3 0.23 0.08 0.03 -0.04 2.98 3.28 1r7xA1 TYR 237 HD2 0.31 0.02 -0.12 -0.04 7.15 7.32 1r7xA1 TYR 237 HE2 0.40 0.05 -0.00 -0.04 6.85 7.26 1r7xA1 GLY 238 H -0.29 0.03 -0.52 -0.55 8.43 7.10 1r7xA1 GLY 238 HA2 0.12 0.24 0.87 -0.51 4.01 4.72 1r7xA1 GLY 238 HA3 -0.14 -0.04 0.25 -0.51 4.01 3.56 1r7xA1 SER 239 H 0.20 0.45 -0.23 -0.55 8.46 8.34 1r7xA1 SER 239 HA 0.02 0.11 0.72 -0.75 4.49 4.59 1r7xA1 SER 239 HB2 0.44 0.06 0.01 -0.04 3.95 4.42 1r7xA1 SER 239 HB3 0.11 -0.04 0.08 -0.04 3.93 4.03 1r7xA1 SER 240 H -0.07 0.07 0.16 -0.55 8.46 8.07 1r7xA1 SER 240 HA -0.16 0.20 0.59 -0.75 4.49 4.36 1r7xA1 SER 240 HB2 -0.13 -0.00 0.11 -0.04 3.95 3.88 1r7xA1 SER 240 HB3 -0.08 0.08 0.10 -0.04 3.93 3.99 1r7xA1 ARG 241 H -0.39 0.22 0.11 -0.55 8.46 7.85 1r7xA1 ARG 241 HA -2.22 0.03 0.23 -0.75 4.34 1.62 1r7xA1 ARG 241 HB2 -0.12 0.19 -0.06 -0.04 1.90 1.86 1r7xA1 ARG 241 HB3 -0.23 0.10 -0.04 -0.04 1.80 1.59 1r7xA1 ARG 241 HG2 -0.15 -0.09 0.07 -0.04 1.67 1.46 1r7xA1 ARG 241 HG3 -0.15 -0.08 0.02 -0.04 1.67 1.42 1r7xA1 ARG 241 HD2 -0.04 -0.09 -0.07 -0.04 3.22 2.98 1r7xA1 ARG 241 HD3 -0.01 0.17 -0.26 -0.04 3.22 3.09 1r7xA1 GLU 242 H -0.23 0.01 -0.27 -0.55 8.60 7.56 1r7xA1 GLU 242 HA -0.09 0.13 0.41 -0.75 4.29 3.98 1r7xA1 GLU 242 HB2 -0.09 -0.06 0.00 -0.04 2.09 1.90 1r7xA1 GLU 242 HB3 -0.05 0.00 0.04 -0.04 1.99 1.94 1r7xA1 GLU 242 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.24 1r7xA1 GLU 242 HG3 -0.05 0.11 0.06 -0.04 2.34 2.42 1r7xA1 ALA 243 H -0.23 0.37 -0.36 -0.55 8.40 7.63 1r7xA1 ALA 243 HA -0.01 0.10 0.58 -0.75 4.34 4.26 1r7xA1 ALA 243 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1r7xA1 PHE 244 H -0.32 0.29 -0.26 -0.55 8.34 7.50 1r7xA1 PHE 244 HA -0.91 -0.09 0.32 -0.75 4.62 3.18 1r7xA1 PHE 244 HB2 -0.73 0.28 0.09 -0.04 3.15 2.75 1r7xA1 PHE 244 HB3 -1.05 -0.12 -0.08 -0.04 3.06 1.77 1r7xA1 PHE 244 HD2 -0.27 -0.00 -0.17 -0.04 7.28 6.80 1r7xA1 PHE 244 HE2 0.08 0.13 -0.36 -0.04 7.38 7.19 1r7xA1 PHE 244 HZ 0.11 0.14 -0.13 -0.04 7.32 7.40 1r7xA1 THR 245 H -1.42 0.03 0.07 -0.55 8.28 6.41 1r7xA1 THR 245 HA -0.06 0.27 0.63 -0.75 4.39 4.48 1r7xA1 THR 245 HB 0.36 -0.05 0.16 -0.04 4.32 4.74 1r7xA1 THR 245 HG23 0.08 0.02 0.01 -0.04 1.22 1.30 1r7xA1 TYR 246 H -0.01 0.39 -0.63 -0.55 8.29 7.49 1r7xA1 TYR 246 HA 0.23 -0.03 0.34 -0.75 4.56 4.35 1r7xA1 TYR 246 HB2 0.08 0.12 -0.12 -0.04 3.06 3.10 1r7xA1 TYR 246 HB3 0.05 0.07 0.01 -0.04 2.98 3.07 1r7xA1 TYR 246 HD2 0.15 0.04 -0.10 -0.04 7.15 7.21 1r7xA1 TYR 246 HE2 0.07 0.07 0.04 -0.04 6.85 6.99 1r7xA1 GLU 247 H 0.15 0.22 0.10 -0.55 8.60 8.52 1r7xA1 GLU 247 HA 0.07 -0.01 0.57 -0.75 4.29 4.16 1r7xA1 GLU 247 HB2 -0.01 -0.16 0.05 -0.04 2.09 1.92 1r7xA1 GLU 247 HB3 0.00 0.28 -0.17 -0.04 1.99 2.07 1r7xA1 GLU 247 HG2 -0.02 -0.09 -0.14 -0.04 2.34 2.04 1r7xA1 GLU 247 HG3 0.09 0.11 -0.36 -0.04 2.34 2.13 1r7xA1 ARG 248 H 0.09 0.09 0.14 -0.55 8.46 8.24 1r7xA1 ARG 248 HA 0.26 0.28 0.73 -0.75 4.34 4.85 1r7xA1 ARG 248 HB2 0.08 -0.05 0.03 -0.04 1.90 1.92 1r7xA1 ARG 248 HB3 0.13 -0.03 0.09 -0.04 1.80 1.96 1r7xA1 ARG 248 HG2 0.11 0.16 -0.10 -0.04 1.67 1.79 1r7xA1 ARG 248 HG3 0.08 -0.00 -0.02 -0.04 1.67 1.68 1r7xA1 ARG 248 HD2 0.12 -0.11 -0.06 -0.04 3.22 3.13 1r7xA1 ARG 248 HD3 0.16 0.07 -0.46 -0.04 3.22 2.96 1r7xA1 ARG 249 H 0.08 -0.02 -0.09 -0.55 8.46 7.88 1r7xA1 ARG 249 HA -0.07 0.25 0.71 -0.75 4.34 4.48 1r7xA1 ARG 249 HB2 -0.02 -0.07 0.11 -0.04 1.90 1.88 1r7xA1 ARG 249 HB3 -0.06 -0.03 0.01 -0.04 1.80 1.68 1r7xA1 ARG 249 HG2 -0.03 0.08 0.00 -0.04 1.67 1.69 1r7xA1 ARG 249 HG3 -0.01 -0.06 -0.03 -0.04 1.67 1.54 1r7xA1 ARG 249 HD2 -0.04 0.04 -0.00 -0.04 3.22 3.18 1r7xA1 ARG 249 HD3 -0.03 0.05 0.01 -0.04 3.22 3.20 1r7xA1 PRO 250 HA -1.25 0.12 0.30 -0.51 4.44 3.10 1r7xA1 PRO 250 HB2 -0.30 0.01 -0.01 -0.04 2.28 1.94 1r7xA1 PRO 250 HB3 -0.52 0.05 0.06 -0.04 2.02 1.57 1r7xA1 PRO 250 HG2 -0.29 0.02 0.07 -0.04 2.03 1.80 1r7xA1 PRO 250 HG3 -0.99 0.07 0.04 -0.04 2.03 1.12 1r7xA1 PRO 250 HD2 -0.21 0.05 0.21 -0.04 3.68 3.69 1r7xA1 PRO 250 HD3 -0.22 0.40 0.40 -0.04 3.65 4.19 1r7xA1 GLN 251 H -0.15 -0.02 -0.56 -0.55 8.47 7.20 1r7xA1 GLN 251 HA -0.07 0.13 0.42 -0.75 4.36 4.09 1r7xA1 GLN 251 HB2 -0.06 -0.06 -0.06 -0.04 2.15 1.94 1r7xA1 GLN 251 HB3 -0.04 0.07 0.02 -0.04 2.02 2.03 1r7xA1 GLN 251 HG2 -0.05 0.04 -0.01 -0.04 2.40 2.34 1r7xA1 GLN 251 HG3 -0.06 0.04 -0.04 -0.04 2.39 2.28 1r7xA1 GLN 251 HE21 -0.09 0.00 -0.01 -0.04 6.97 6.84 1r7xA1 GLN 251 HE22 -0.07 0.04 -0.04 -0.04 7.69 7.58 1r7xA1 SER 252 H -0.04 0.53 -0.28 -0.55 8.46 8.12 1r7xA1 SER 252 HA 0.02 0.16 0.70 -0.75 4.49 4.62 1r7xA1 SER 252 HB2 -0.01 -0.00 -0.08 -0.04 3.95 3.82 1r7xA1 SER 252 HB3 0.03 0.16 0.00 -0.04 3.93 4.07 1r7xA1 GLN 253 H 0.08 0.16 0.12 -0.55 8.47 8.28 1r7xA1 GLN 253 HA 0.06 0.19 0.41 -0.75 4.36 4.27 1r7xA1 GLN 253 HB2 0.17 -0.03 0.07 -0.04 2.15 2.31 1r7xA1 GLN 253 HB3 0.09 0.03 0.11 -0.04 2.02 2.21 1r7xA1 GLN 253 HG2 0.06 -0.01 0.05 -0.04 2.40 2.45 1r7xA1 GLN 253 HG3 0.05 -0.00 0.09 -0.04 2.39 2.49 1r7xA1 GLN 253 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 1r7xA1 GLN 253 HE22 0.02 0.06 -0.10 -0.04 7.69 7.63 1r7xA1 ALA 254 H -0.04 -0.07 -0.46 -0.55 8.40 7.28 1r7xA1 ALA 254 HA -0.09 0.22 0.58 -0.75 4.34 4.30 1r7xA1 ALA 254 HB3 -0.54 -0.03 -0.15 -0.04 1.41 0.66 1r7xA1 TYR 255 H 0.12 0.35 -0.60 -0.55 8.29 7.61 1r7xA1 TYR 255 HA -0.03 0.09 0.17 -0.75 4.56 4.04 1r7xA1 TYR 255 HB2 -0.02 0.14 -0.12 -0.04 3.06 3.01 1r7xA1 TYR 255 HB3 -0.02 0.09 -0.02 -0.04 2.98 2.98 1r7xA1 TYR 255 HD2 -0.01 -0.04 -0.42 -0.04 7.15 6.64 1r7xA1 TYR 255 HE2 0.00 0.04 -0.12 -0.04 6.85 6.74 1r7xA1 ILE 256 H -0.26 0.48 0.11 -0.55 8.25 8.03 1r7xA1 ILE 256 HA -0.49 0.12 0.65 -0.75 4.18 3.72 1r7xA1 ILE 256 HB -0.24 -0.07 0.05 -0.04 1.89 1.58 1r7xA1 ILE 256 HG12 -0.30 0.07 -0.10 -0.04 1.49 1.12 1r7xA1 ILE 256 HG13 -0.26 0.18 -0.52 -0.04 1.21 0.57 1r7xA1 ILE 256 HG23 -0.29 0.04 -0.20 -0.04 0.93 0.44 1r7xA1 ILE 256 HD13 -0.74 -0.06 -0.17 -0.04 0.88 -0.14 1r7xA1 PRO 257 HA -0.07 0.10 0.45 -0.51 4.44 4.41 1r7xA1 PRO 257 HB2 -0.01 -0.11 0.05 -0.04 2.28 2.18 1r7xA1 PRO 257 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1r7xA1 PRO 257 HG2 -0.11 -0.03 -0.05 -0.04 2.03 1.80 1r7xA1 PRO 257 HG3 -0.09 0.07 -0.00 -0.04 2.03 1.96 1r7xA1 PRO 257 HD2 -0.35 0.14 0.12 -0.04 3.68 3.55 1r7xA1 PRO 257 HD3 -0.81 0.15 -0.01 -0.04 3.65 2.94 1r7xA1 LYS 258 H 0.04 0.10 0.16 -0.55 8.42 8.16 1r7xA1 LYS 258 HA 0.04 0.23 0.38 -0.75 4.32 4.22 1r7xA1 LYS 258 HB2 0.02 -0.06 0.10 -0.04 1.87 1.90 1r7xA1 LYS 258 HB3 0.00 -0.01 0.07 -0.04 1.79 1.80 1r7xA1 LYS 258 HG2 0.05 -0.03 0.10 -0.04 1.46 1.54 1r7xA1 LYS 258 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 1r7xA1 LYS 258 HD2 -0.01 -0.06 0.13 -0.04 1.69 1.71 1r7xA1 LYS 258 HD3 0.04 0.10 0.03 -0.04 1.68 1.80 1r7xA1 LYS 258 HE2 0.02 0.20 0.07 -0.04 2.99 3.24 1r7xA1 LYS 258 HE3 0.05 -0.06 0.03 -0.04 2.99 2.96 1r7xA1 ASP 259 H 0.00 0.00 -0.35 -0.55 8.40 7.51 1r7xA1 ASP 259 HA -0.00 0.19 0.76 -0.75 4.63 4.82 1r7xA1 ASP 259 HB2 -0.00 0.02 0.14 -0.04 2.71 2.82 1r7xA1 ASP 259 HB3 0.00 -0.04 0.00 -0.04 2.70 2.62 1r7xA1 GLU 260 H 0.02 0.44 -0.40 -0.55 8.60 8.11 1r7xA1 GLU 260 HA 0.01 0.18 0.88 -0.75 4.29 4.60 1r7xA1 GLU 260 HB2 -0.07 0.09 -0.07 -0.04 2.09 2.00 1r7xA1 GLU 260 HB3 -0.05 -0.04 0.02 -0.04 1.99 1.88 1r7xA1 GLU 260 HG2 -0.03 0.06 -0.11 -0.04 2.34 2.22 1r7xA1 GLU 260 HG3 -0.04 -0.15 -0.30 -0.04 2.34 1.80 1r7xA1 GLY 261 H 0.04 0.08 0.01 -0.55 8.43 8.02 1r7xA1 GLY 261 HA2 0.15 -0.04 0.35 -0.51 4.01 3.96 1r7xA1 GLY 261 HA3 0.48 0.26 0.83 -0.51 4.01 5.07 1r7xA1 ASP 262 H 0.19 0.11 0.14 -0.55 8.40 8.29 1r7xA1 ASP 262 HA -0.06 0.17 0.81 -0.75 4.63 4.80 1r7xA1 ASP 262 HB2 0.29 -0.04 0.15 -0.04 2.71 3.07 1r7xA1 ASP 262 HB3 -0.06 -0.00 0.02 -0.04 2.70 2.63 1r7xA1 PHE 263 H 0.15 0.15 0.16 -0.55 8.34 8.24 1r7xA1 PHE 263 HA 0.03 0.25 0.65 -0.75 4.62 4.81 1r7xA1 PHE 263 HB2 -0.79 -0.04 -0.20 -0.04 3.15 2.08 1r7xA1 PHE 263 HB3 -0.27 -0.03 -0.04 -0.04 3.06 2.67 1r7xA1 PHE 263 HD2 0.23 0.02 -0.08 -0.04 7.28 7.41 1r7xA1 PHE 263 HE2 0.14 0.00 -0.06 -0.04 7.38 7.42 1r7xA1 PHE 263 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.19 1r7xA1 TYR 264 H -0.42 0.23 0.01 -0.55 8.29 7.57 1r7xA1 TYR 264 HA -0.29 0.20 0.88 -0.75 4.56 4.60 1r7xA1 TYR 264 HB2 -1.74 0.06 -0.03 -0.04 3.06 1.31 1r7xA1 TYR 264 HB3 -0.61 -0.07 0.11 -0.04 2.98 2.36 1r7xA1 TYR 264 HD2 -0.50 -0.03 -0.17 -0.04 7.15 6.40 1r7xA1 TYR 264 HE2 -0.10 -0.01 -0.29 -0.04 6.85 6.41 1r7xA1 TYR 265 H -0.21 0.21 0.02 -0.55 8.29 7.76 1r7xA1 TYR 265 HA 0.03 0.23 0.78 -0.75 4.56 4.84 1r7xA1 TYR 265 HB2 -0.09 -0.03 -0.06 -0.04 3.06 2.83 1r7xA1 TYR 265 HB3 0.01 0.02 0.02 -0.04 2.98 2.99 1r7xA1 TYR 265 HD2 0.03 -0.02 -0.22 -0.04 7.15 6.89 1r7xA1 TYR 265 HE2 0.15 0.05 -0.14 -0.04 6.85 6.86 1r7xA1 MET 266 H 0.19 0.62 0.25 -0.55 8.47 8.99 1r7xA1 MET 266 HA 0.16 0.10 0.76 -0.75 4.52 4.79 1r7xA1 MET 266 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.14 1r7xA1 MET 266 HB3 0.07 0.10 0.05 -0.04 2.03 2.22 1r7xA1 MET 266 HG2 0.00 -0.33 -0.07 -0.04 2.63 2.19 1r7xA1 MET 266 HG3 0.02 -0.01 0.08 -0.04 2.56 2.61 1r7xA1 MET 266 HE3 -0.17 0.00 -0.01 -0.04 2.10 1.88 1r7xA1 GLY 267 H 0.08 0.14 0.14 -0.55 8.43 8.25 1r7xA1 GLY 267 HA2 0.09 0.16 0.33 -0.51 4.01 4.09 1r7xA1 GLY 267 HA3 0.07 -0.03 0.30 -0.51 4.01 3.84 1r7xA1 ALA 268 H 0.12 0.04 -0.48 -0.55 8.40 7.53 1r7xA1 ALA 268 HA 0.13 0.11 0.53 -0.75 4.34 4.36 1r7xA1 ALA 268 HB3 0.01 -0.01 0.04 -0.04 1.41 1.42 1r7xA1 PHE 269 H 0.35 0.22 -0.43 -0.55 8.34 7.93 1r7xA1 PHE 269 HA 0.12 0.24 0.78 -0.75 4.62 5.01 1r7xA1 PHE 269 HB2 0.21 -0.10 -0.37 -0.04 3.15 2.85 1r7xA1 PHE 269 HB3 0.20 -0.07 0.07 -0.04 3.06 3.22 1r7xA1 PHE 269 HD2 0.18 -0.00 -0.01 -0.04 7.28 7.40 1r7xA1 PHE 269 HE2 -0.02 -0.08 -0.07 -0.04 7.38 7.17 1r7xA1 PHE 269 HZ -0.06 -0.05 -0.08 -0.04 7.32 7.09 1r7xA1 PHE 270 H -0.28 0.60 0.27 -0.55 8.34 8.38 1r7xA1 PHE 270 HA -0.37 0.16 0.58 -0.75 4.62 4.23 1r7xA1 PHE 270 HB2 -0.33 0.13 0.31 -0.04 3.15 3.22 1r7xA1 PHE 270 HB3 -0.11 -0.02 -0.06 -0.04 3.06 2.83 1r7xA1 PHE 270 HD2 -0.16 0.02 -0.13 -0.04 7.28 6.97 1r7xA1 PHE 270 HE2 -0.13 0.00 -0.06 -0.04 7.38 7.15 1r7xA1 PHE 270 HZ -0.13 -0.05 -0.07 -0.04 7.32 7.03 1r7xA1 GLY 271 H -0.93 0.53 0.36 -0.55 8.43 7.85 1r7xA1 GLY 271 HA2 -0.41 -0.04 0.37 -0.51 4.01 3.43 1r7xA1 GLY 271 HA3 -0.62 0.16 0.77 -0.51 4.01 3.81 1r7xA1 GLY 272 H -0.02 0.58 0.40 -0.55 8.43 8.84 1r7xA1 GLY 272 HA2 0.27 0.15 0.28 -0.51 4.01 4.20 1r7xA1 GLY 272 HA3 0.03 0.23 0.71 -0.51 4.01 4.47 1r7xA1 SER 273 H 0.09 0.44 0.44 -0.55 8.46 8.89 1r7xA1 SER 273 HA -0.24 0.30 0.72 -0.75 4.49 4.51 1r7xA1 SER 273 HB2 -0.15 0.05 0.25 -0.04 3.95 4.05 1r7xA1 SER 273 HB3 -0.07 0.07 0.25 -0.04 3.93 4.14 1r7xA1 VAL 274 H -0.13 0.46 0.17 -0.55 8.24 8.18 1r7xA1 VAL 274 HA -0.09 0.04 0.29 -0.75 4.13 3.62 1r7xA1 VAL 274 HB -0.04 0.01 0.08 -0.04 2.12 2.13 1r7xA1 VAL 274 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.69 1r7xA1 VAL 274 HG23 -0.06 0.09 -0.28 -0.04 0.95 0.66 1r7xA1 GLN 275 H -0.05 0.16 -0.10 -0.55 8.47 7.93 1r7xA1 GLN 275 HA -0.02 0.06 0.37 -0.75 4.36 4.01 1r7xA1 GLN 275 HB2 -0.02 0.06 0.11 -0.04 2.15 2.25 1r7xA1 GLN 275 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 1r7xA1 GLN 275 HG2 -0.01 0.02 -0.25 -0.04 2.40 2.12 1r7xA1 GLN 275 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.32 1r7xA1 GLN 275 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 1r7xA1 GLN 275 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1r7xA1 GLU 276 H -0.02 0.11 -0.18 -0.55 8.60 7.96 1r7xA1 GLU 276 HA -0.01 0.05 0.42 -0.75 4.29 4.00 1r7xA1 GLU 276 HB2 0.00 0.18 0.23 -0.04 2.09 2.46 1r7xA1 GLU 276 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1r7xA1 GLU 276 HG2 0.01 -0.11 0.09 -0.04 2.34 2.29 1r7xA1 GLU 276 HG3 0.04 0.01 -0.05 -0.04 2.34 2.29 1r7xA1 VAL 277 H -0.05 0.60 -0.22 -0.55 8.24 8.02 1r7xA1 VAL 277 HA -0.06 0.04 0.42 -0.75 4.13 3.78 1r7xA1 VAL 277 HB -0.09 0.09 0.05 -0.04 2.12 2.13 1r7xA1 VAL 277 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 1r7xA1 VAL 277 HG23 -0.09 0.05 -0.16 -0.04 0.95 0.72 1r7xA1 GLN 278 H -0.05 0.62 -0.14 -0.55 8.47 8.36 1r7xA1 GLN 278 HA -0.04 -0.01 0.45 -0.75 4.36 4.00 1r7xA1 GLN 278 HB2 -0.02 0.12 0.10 -0.04 2.15 2.31 1r7xA1 GLN 278 HB3 -0.02 -0.08 0.03 -0.04 2.02 1.91 1r7xA1 GLN 278 HG2 0.04 -0.08 -0.00 -0.04 2.40 2.31 1r7xA1 GLN 278 HG3 -0.01 0.39 0.09 -0.04 2.39 2.82 1r7xA1 GLN 278 HE21 0.02 -0.02 -0.11 -0.04 6.97 6.81 1r7xA1 GLN 278 HE22 0.00 0.04 -0.09 -0.04 7.69 7.61 1r7xA1 ARG 279 H -0.06 0.47 -0.24 -0.55 8.46 8.07 1r7xA1 ARG 279 HA -0.07 -0.00 0.41 -0.75 4.34 3.92 1r7xA1 ARG 279 HB2 -0.04 0.15 0.18 -0.04 1.90 2.15 1r7xA1 ARG 279 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.71 1r7xA1 ARG 279 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.58 1r7xA1 ARG 279 HG3 -0.02 0.09 0.06 -0.04 1.67 1.76 1r7xA1 ARG 279 HD2 0.00 -0.02 -0.11 -0.04 3.22 3.05 1r7xA1 ARG 279 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1r7xA1 LEU 280 H -0.24 0.51 -0.18 -0.55 8.37 7.92 1r7xA1 LEU 280 HA -1.48 0.05 0.43 -0.75 4.35 2.59 1r7xA1 LEU 280 HB2 -0.45 0.11 0.12 -0.04 1.64 1.37 1r7xA1 LEU 280 HB3 -0.31 0.09 0.19 -0.04 1.64 1.57 1r7xA1 LEU 280 HG -0.92 -0.03 -0.01 -0.04 1.64 0.64 1r7xA1 LEU 280 HD13 -0.30 0.01 -0.02 -0.04 0.93 0.58 1r7xA1 LEU 280 HD23 -0.49 -0.03 -0.31 -0.04 0.89 0.02 1r7xA1 THR 281 H -0.19 0.66 -0.04 -0.55 8.28 8.17 1r7xA1 THR 281 HA -0.18 -0.02 0.38 -0.75 4.39 3.82 1r7xA1 THR 281 HB -0.06 -0.07 0.02 -0.04 4.32 4.17 1r7xA1 THR 281 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 1r7xA1 ARG 282 H -0.13 0.67 -0.22 -0.55 8.46 8.23 1r7xA1 ARG 282 HA -0.07 -0.03 0.45 -0.75 4.34 3.94 1r7xA1 ARG 282 HB2 -0.07 -0.02 0.11 -0.04 1.90 1.87 1r7xA1 ARG 282 HB3 -0.08 0.14 0.16 -0.04 1.80 1.97 1r7xA1 ARG 282 HG2 -0.04 0.03 -0.20 -0.04 1.67 1.42 1r7xA1 ARG 282 HG3 -0.06 -0.08 0.04 -0.04 1.67 1.53 1r7xA1 ARG 282 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.10 1r7xA1 ARG 282 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1r7xA1 ALA 283 H -0.19 0.56 -0.23 -0.55 8.40 7.99 1r7xA1 ALA 283 HA -0.02 0.01 0.47 -0.75 4.34 4.03 1r7xA1 ALA 283 HB3 -0.09 0.04 0.13 -0.04 1.41 1.44 1r7xA1 CYS 284 H -0.20 0.64 -0.09 -0.55 8.50 8.30 1r7xA1 CYS 284 HA -0.10 0.02 0.43 -0.75 4.58 4.18 1r7xA1 CYS 284 HB2 -0.20 0.08 0.03 -0.04 2.97 2.83 1r7xA1 CYS 284 HB3 -0.16 0.09 0.14 -0.04 2.97 2.99 1r7xA1 HIS 285 H -0.01 0.71 -0.06 -0.55 8.41 8.50 1r7xA1 HIS 285 HA -0.13 -0.03 0.40 -0.75 4.63 4.11 1r7xA1 HIS 285 HB2 -0.10 0.07 0.13 -0.04 3.26 3.33 1r7xA1 HIS 285 HB3 -0.08 0.10 0.13 -0.04 3.20 3.30 1r7xA1 HIS 285 HD2 -0.07 -0.01 0.00 -0.04 6.97 6.85 1r7xA1 HIS 285 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.65 1r7xA1 GLN 286 H 0.03 0.51 -0.26 -0.55 8.47 8.21 1r7xA1 GLN 286 HA 0.08 0.01 0.50 -0.75 4.36 4.19 1r7xA1 GLN 286 HB2 0.01 0.14 0.17 -0.04 2.15 2.42 1r7xA1 GLN 286 HB3 0.02 -0.05 0.05 -0.04 2.02 1.99 1r7xA1 GLN 286 HG2 0.02 -0.08 0.04 -0.04 2.40 2.34 1r7xA1 GLN 286 HG3 0.01 0.25 0.14 -0.04 2.39 2.75 1r7xA1 GLN 286 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1r7xA1 GLN 286 HE22 -0.03 -0.04 -0.00 -0.04 7.69 7.58 1r7xA1 ALA 287 H -0.05 0.57 -0.11 -0.55 8.40 8.26 1r7xA1 ALA 287 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1r7xA1 ALA 287 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1r7xA1 MET 288 H -0.27 0.57 -0.24 -0.55 8.47 7.99 1r7xA1 MET 288 HA -0.25 -0.04 0.49 -0.75 4.52 3.97 1r7xA1 MET 288 HB2 -0.33 0.17 0.14 -0.04 2.15 2.08 1r7xA1 MET 288 HB3 -0.24 -0.07 0.04 -0.04 2.03 1.72 1r7xA1 MET 288 HG2 -0.81 -0.14 -0.02 -0.04 2.63 1.63 1r7xA1 MET 288 HG3 -0.63 0.40 0.07 -0.04 2.56 2.36 1r7xA1 MET 288 HE3 -0.01 -0.03 -0.08 -0.04 2.10 1.94 1r7xA1 MET 289 H -0.12 0.47 -0.16 -0.55 8.47 8.10 1r7xA1 MET 289 HA -0.07 0.01 0.48 -0.75 4.52 4.17 1r7xA1 MET 289 HB2 -0.00 0.14 0.19 -0.04 2.15 2.44 1r7xA1 MET 289 HB3 -0.00 -0.05 0.06 -0.04 2.03 2.00 1r7xA1 MET 289 HG2 -0.10 -0.09 0.06 -0.04 2.63 2.46 1r7xA1 MET 289 HG3 -0.07 0.60 0.22 -0.04 2.56 3.27 1r7xA1 MET 289 HE3 0.11 -0.01 0.00 -0.04 2.10 2.16 1r7xA1 VAL 290 H -0.02 0.51 -0.12 -0.55 8.24 8.06 1r7xA1 VAL 290 HA -0.00 0.02 0.41 -0.75 4.13 3.81 1r7xA1 VAL 290 HB 0.01 0.11 0.17 -0.04 2.12 2.37 1r7xA1 VAL 290 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.86 1r7xA1 VAL 290 HG23 0.01 0.06 0.07 -0.04 0.95 1.04 1r7xA1 ASP 291 H 0.00 0.41 -0.21 -0.55 8.40 8.05 1r7xA1 ASP 291 HA 0.02 0.04 0.46 -0.75 4.63 4.40 1r7xA1 ASP 291 HB2 0.05 0.08 0.26 -0.04 2.71 3.05 1r7xA1 ASP 291 HB3 0.05 0.25 0.03 -0.04 2.70 2.99 1r7xA1 GLN 292 H -0.02 0.57 -0.08 -0.55 8.47 8.39 1r7xA1 GLN 292 HA -0.01 0.01 0.39 -0.75 4.36 3.99 1r7xA1 GLN 292 HB2 -0.04 0.02 0.17 -0.04 2.15 2.26 1r7xA1 GLN 292 HB3 -0.03 0.12 0.21 -0.04 2.02 2.28 1r7xA1 GLN 292 HG2 -0.01 0.01 -0.14 -0.04 2.40 2.21 1r7xA1 GLN 292 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 1r7xA1 GLN 292 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1r7xA1 GLN 292 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1r7xA1 ALA 293 H -0.01 0.57 -0.15 -0.55 8.40 8.26 1r7xA1 ALA 293 HA -0.01 -0.02 0.43 -0.75 4.34 3.99 1r7xA1 ALA 293 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1r7xA1 ASN 294 H -0.00 0.41 -0.28 -0.55 8.53 8.11 1r7xA1 ASN 294 HA -0.01 0.06 0.59 -0.75 4.76 4.64 1r7xA1 ASN 294 HB2 -0.00 0.04 0.16 -0.04 2.88 3.04 1r7xA1 ASN 294 HB3 -0.01 -0.07 0.18 -0.04 2.79 2.85 1r7xA1 ASN 294 HD21 0.00 -0.10 -0.01 -0.04 7.03 6.89 1r7xA1 ASN 294 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 1r7xA1 GLY 295 H -0.01 0.43 -0.80 -0.55 8.43 7.51 1r7xA1 GLY 295 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1r7xA1 GLY 295 HA3 -0.01 -0.05 0.34 -0.51 4.01 3.78 1r7xA1 ILE 296 H -0.00 0.66 -0.15 -0.55 8.25 8.21 1r7xA1 ILE 296 HA -0.02 0.14 0.85 -0.75 4.18 4.40 1r7xA1 ILE 296 HB -0.02 0.16 -0.23 -0.04 1.89 1.77 1r7xA1 ILE 296 HG12 -0.02 -0.11 -0.31 -0.04 1.49 1.00 1r7xA1 ILE 296 HG13 -0.03 0.03 0.01 -0.04 1.21 1.18 1r7xA1 ILE 296 HG23 0.00 0.02 -0.14 -0.04 0.93 0.77 1r7xA1 ILE 296 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.59 1r7xA1 GLU 297 H -0.04 0.25 0.05 -0.55 8.60 8.32 1r7xA1 GLU 297 HA 0.01 0.10 0.82 -0.75 4.29 4.47 1r7xA1 GLU 297 HB2 0.00 0.05 -0.15 -0.04 2.09 1.96 1r7xA1 GLU 297 HB3 -0.05 0.01 0.06 -0.04 1.99 1.97 1r7xA1 GLU 297 HG2 0.09 0.00 -0.05 -0.04 2.34 2.34 1r7xA1 GLU 297 HG3 -0.18 0.11 -0.20 -0.04 2.34 2.03 1r7xA1 ALA 298 H 0.03 0.13 0.06 -0.55 8.40 8.08 1r7xA1 ALA 298 HA -0.09 0.03 0.37 -0.75 4.34 3.90 1r7xA1 ALA 298 HB3 -0.11 -0.00 0.05 -0.04 1.41 1.32 1r7xA1 VAL 299 H -0.13 0.10 0.18 -0.55 8.24 7.84 1r7xA1 VAL 299 HA -0.37 0.13 0.37 -0.75 4.13 3.50 1r7xA1 VAL 299 HB -0.15 -0.03 0.16 -0.04 2.12 2.06 1r7xA1 VAL 299 HG13 0.04 0.03 -0.10 -0.04 0.97 0.90 1r7xA1 VAL 299 HG23 -0.59 0.02 -0.04 -0.04 0.95 0.31 1r7xA1 TRP 300 H 0.04 0.02 -0.31 -0.55 7.97 7.17 1r7xA1 TRP 300 HA 0.08 0.29 0.91 -0.75 4.62 5.15 1r7xA1 TRP 300 HB2 0.11 0.02 0.00 -0.04 3.23 3.33 1r7xA1 TRP 300 HB3 0.15 -0.10 0.16 -0.04 3.23 3.40 1r7xA1 TRP 300 HD1 0.04 0.32 -0.02 -0.04 7.22 7.51 1r7xA1 TRP 300 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.16 1r7xA1 TRP 300 HE3 0.18 -0.08 0.06 -0.04 7.59 7.70 1r7xA1 TRP 300 HZ2 0.05 0.01 -0.00 -0.04 7.44 7.46 1r7xA1 TRP 300 HZ3 0.10 -0.03 0.02 -0.04 7.13 7.18 1r7xA1 TRP 300 HH2 0.06 -0.01 0.01 -0.04 7.19 7.22 1r7xA1 HIS 301 H -0.42 0.71 -0.30 -0.55 8.41 7.85 1r7xA1 HIS 301 HA 0.12 0.05 0.30 -0.75 4.63 4.35 1r7xA1 HIS 301 HB2 0.11 -0.02 0.03 -0.04 3.26 3.35 1r7xA1 HIS 301 HB3 0.06 0.03 0.14 -0.04 3.20 3.38 1r7xA1 HIS 301 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.90 1r7xA1 HIS 301 HE1 -0.07 0.05 -0.01 -0.04 7.75 7.67 1r7xA1 ASP 302 H 0.22 0.19 0.18 -0.55 8.40 8.44 1r7xA1 ASP 302 HA 0.11 0.05 0.38 -0.75 4.63 4.42 1r7xA1 ASP 302 HB2 0.05 0.00 0.12 -0.04 2.71 2.85 1r7xA1 ASP 302 HB3 -0.02 0.06 0.02 -0.04 2.70 2.72 1r7xA1 GLU 303 H 0.18 0.31 -0.10 -0.55 8.60 8.44 1r7xA1 GLU 303 HA 0.01 0.04 0.42 -0.75 4.29 4.01 1r7xA1 GLU 303 HB2 0.12 -0.10 0.15 -0.04 2.09 2.22 1r7xA1 GLU 303 HB3 0.25 0.24 0.12 -0.04 1.99 2.56 1r7xA1 GLU 303 HG2 0.07 0.05 -0.18 -0.04 2.34 2.24 1r7xA1 GLU 303 HG3 -0.02 0.06 0.12 -0.04 2.34 2.45 1r7xA1 SER 304 H 0.17 0.37 -0.51 -0.55 8.46 7.94 1r7xA1 SER 304 HA 0.11 0.10 0.41 -0.75 4.49 4.36 1r7xA1 SER 304 HB2 -0.10 0.14 -0.02 -0.04 3.95 3.93 1r7xA1 SER 304 HB3 -0.07 -0.00 -0.01 -0.04 3.93 3.81 1r7xA1 HIS 305 H 0.09 0.33 -0.19 -0.55 8.41 8.09 1r7xA1 HIS 305 HA -0.01 0.09 0.48 -0.75 4.63 4.44 1r7xA1 HIS 305 HB2 -0.05 0.10 0.10 -0.04 3.26 3.37 1r7xA1 HIS 305 HB3 -0.04 0.02 0.02 -0.04 3.20 3.15 1r7xA1 HIS 305 HD2 0.01 0.14 -0.19 -0.04 6.97 6.88 1r7xA1 HIS 305 HE1 -0.01 0.00 -0.15 -0.04 7.75 7.56 1r7xA1 LEU 306 H -0.00 0.47 -0.12 -0.55 8.37 8.17 1r7xA1 LEU 306 HA -0.14 0.03 0.38 -0.75 4.35 3.87 1r7xA1 LEU 306 HB2 -0.26 -0.01 0.05 -0.04 1.64 1.38 1r7xA1 LEU 306 HB3 -0.11 0.09 0.12 -0.04 1.64 1.71 1r7xA1 LEU 306 HG -0.18 0.00 -0.40 -0.04 1.64 1.03 1r7xA1 LEU 306 HD13 -0.51 -0.00 -0.00 -0.04 0.93 0.37 1r7xA1 LEU 306 HD23 -0.18 -0.00 -0.22 -0.04 0.89 0.45 1r7xA1 ASN 307 H -0.05 0.47 -0.25 -0.55 8.53 8.17 1r7xA1 ASN 307 HA 0.06 -0.00 0.42 -0.75 4.76 4.48 1r7xA1 ASN 307 HB2 -0.04 0.12 0.18 -0.04 2.88 3.10 1r7xA1 ASN 307 HB3 -0.12 0.02 -0.00 -0.04 2.79 2.65 1r7xA1 ASN 307 HD21 -0.78 0.38 0.13 -0.04 7.03 6.71 1r7xA1 ASN 307 HD22 -0.24 0.31 0.08 -0.04 7.74 7.85 1r7xA1 LYS 308 H -0.06 0.28 -0.28 -0.55 8.42 7.80 1r7xA1 LYS 308 HA -0.15 0.07 0.43 -0.75 4.32 3.91 1r7xA1 LYS 308 HB2 -0.10 0.09 0.13 -0.04 1.87 1.94 1r7xA1 LYS 308 HB3 -0.00 0.01 0.18 -0.04 1.79 1.94 1r7xA1 LYS 308 HG2 -0.01 0.20 0.10 -0.04 1.46 1.71 1r7xA1 LYS 308 HG3 0.00 -0.07 -0.16 -0.04 1.46 1.19 1r7xA1 LYS 308 HD2 -0.12 -0.13 0.06 -0.04 1.69 1.47 1r7xA1 LYS 308 HD3 -0.14 0.14 -0.15 -0.04 1.68 1.50 1r7xA1 LYS 308 HE2 -0.04 -0.10 -0.01 -0.04 2.99 2.80 1r7xA1 LYS 308 HE3 -0.09 -0.05 0.00 -0.04 2.99 2.81 1r7xA1 TYR 309 H 0.09 0.59 -0.09 -0.55 8.29 8.33 1r7xA1 TYR 309 HA 0.05 0.02 0.38 -0.75 4.56 4.26 1r7xA1 TYR 309 HB2 -0.09 0.01 0.10 -0.04 3.06 3.04 1r7xA1 TYR 309 HB3 -0.15 0.08 0.15 -0.04 2.98 3.03 1r7xA1 TYR 309 HD2 -0.17 0.02 -0.10 -0.04 7.15 6.86 1r7xA1 TYR 309 HE2 -0.36 0.01 -0.06 -0.04 6.85 6.39 1r7xA1 LEU 310 H -0.00 0.59 -0.12 -0.55 8.37 8.29 1r7xA1 LEU 310 HA -0.13 0.28 0.38 -0.75 4.35 4.13 1r7xA1 LEU 310 HB2 -0.19 0.01 0.04 -0.04 1.64 1.46 1r7xA1 LEU 310 HB3 -0.41 -0.05 0.03 -0.04 1.64 1.17 1r7xA1 LEU 310 HG -0.16 0.09 0.03 -0.04 1.64 1.56 1r7xA1 LEU 310 HD13 -0.75 -0.04 -0.07 -0.04 0.93 0.04 1r7xA1 LEU 310 HD23 -0.11 0.01 -0.07 -0.04 0.89 0.68 1r7xA1 LEU 311 H -0.08 0.31 -0.58 -0.55 8.37 7.48 1r7xA1 LEU 311 HA -0.07 -0.04 0.55 -0.75 4.35 4.03 1r7xA1 LEU 311 HB2 -0.12 -0.00 0.12 -0.04 1.64 1.60 1r7xA1 LEU 311 HB3 -0.14 0.21 0.18 -0.04 1.64 1.85 1r7xA1 LEU 311 HG -0.14 0.03 -0.21 -0.04 1.64 1.28 1r7xA1 LEU 311 HD13 -0.06 -0.05 0.07 -0.04 0.93 0.85 1r7xA1 LEU 311 HD23 -0.19 0.00 -0.04 -0.04 0.89 0.62 1r7xA1 ARG 312 H -0.16 0.40 -0.12 -0.55 8.46 8.02 1r7xA1 ARG 312 HA -0.27 0.07 0.61 -0.75 4.34 4.00 1r7xA1 ARG 312 HB2 -0.24 0.07 0.08 -0.04 1.90 1.77 1r7xA1 ARG 312 HB3 -0.39 -0.08 0.07 -0.04 1.80 1.36 1r7xA1 ARG 312 HG2 -0.12 0.20 0.06 -0.04 1.67 1.76 1r7xA1 ARG 312 HG3 -0.12 -0.06 0.01 -0.04 1.67 1.46 1r7xA1 ARG 312 HD2 -0.16 -0.03 -0.00 -0.04 3.22 2.98 1r7xA1 ARG 312 HD3 -0.16 -0.00 -0.31 -0.04 3.22 2.70 1r7xA1 HIS 313 H -0.25 0.46 -0.23 -0.55 8.41 7.85 1r7xA1 HIS 313 HA -0.29 0.09 0.74 -0.75 4.63 4.42 1r7xA1 HIS 313 HB2 -0.70 0.00 0.08 -0.04 3.26 2.61 1r7xA1 HIS 313 HB3 -0.32 -0.05 0.00 -0.04 3.20 2.80 1r7xA1 HIS 313 HD2 -0.19 -0.03 -0.03 -0.04 6.97 6.67 1r7xA1 HIS 313 HE1 -0.25 -0.04 -0.05 -0.04 7.75 7.37 1r7xA1 LYS 314 H -0.36 0.10 -0.13 -0.55 8.42 7.46 1r7xA1 LYS 314 HA -0.44 0.24 0.36 -0.75 4.32 3.73 1r7xA1 LYS 314 HB2 -0.68 -0.04 0.02 -0.04 1.87 1.13 1r7xA1 LYS 314 HB3 -2.18 0.02 0.00 -0.04 1.79 -0.41 1r7xA1 LYS 314 HG2 -0.57 -0.01 -0.01 -0.04 1.46 0.82 1r7xA1 LYS 314 HG3 -1.02 -0.06 0.00 -0.04 1.46 0.34 1r7xA1 LYS 314 HD2 -2.09 -0.09 0.02 -0.04 1.69 -0.51 1r7xA1 LYS 314 HD3 -0.69 0.19 -0.06 -0.04 1.68 1.09 1r7xA1 LYS 314 HE2 -0.38 0.00 0.01 -0.04 2.99 2.58 1r7xA1 LYS 314 HE3 -0.46 -0.10 -0.00 -0.04 2.99 2.38 1r7xA1 PRO 315 HA 0.08 0.00 0.48 -0.51 4.44 4.49 1r7xA1 PRO 315 HB2 0.17 0.23 0.16 -0.04 2.28 2.80 1r7xA1 PRO 315 HB3 -0.02 -0.07 -0.04 -0.04 2.02 1.86 1r7xA1 PRO 315 HG2 0.54 -0.02 -0.01 -0.04 2.03 2.51 1r7xA1 PRO 315 HG3 0.07 -0.07 0.04 -0.04 2.03 2.02 1r7xA1 PRO 315 HD2 0.10 0.04 0.22 -0.04 3.68 4.00 1r7xA1 PRO 315 HD3 -0.09 0.19 0.21 -0.04 3.65 3.92 1r7xA1 THR 316 H 0.15 0.32 0.39 -0.55 8.28 8.59 1r7xA1 THR 316 HA 0.26 0.14 0.59 -0.75 4.39 4.62 1r7xA1 THR 316 HB 0.13 0.02 0.18 -0.04 4.32 4.60 1r7xA1 THR 316 HG23 0.12 0.02 0.07 -0.04 1.22 1.39 1r7xA1 LYS 317 H 0.19 0.35 0.00 -0.55 8.42 8.41 1r7xA1 LYS 317 HA 0.06 0.24 0.51 -0.75 4.32 4.38 1r7xA1 LYS 317 HB2 0.03 -0.08 -0.14 -0.04 1.87 1.64 1r7xA1 LYS 317 HB3 -0.09 -0.04 -0.10 -0.04 1.79 1.53 1r7xA1 LYS 317 HG2 -0.02 0.02 0.11 -0.04 1.46 1.54 1r7xA1 LYS 317 HG3 0.03 -0.01 -0.27 -0.04 1.46 1.17 1r7xA1 LYS 317 HD2 -0.13 0.01 -0.49 -0.04 1.69 1.04 1r7xA1 LYS 317 HD3 -0.19 -0.00 -0.11 -0.04 1.68 1.35 1r7xA1 LYS 317 HE2 -0.04 -0.10 -0.02 -0.04 2.99 2.79 1r7xA1 LYS 317 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 1r7xA1 VAL 318 H -0.02 0.68 0.25 -0.55 8.24 8.60 1r7xA1 VAL 318 HA 0.12 0.19 0.98 -0.75 4.13 4.66 1r7xA1 VAL 318 HB -0.10 -0.02 0.02 -0.04 2.12 1.99 1r7xA1 VAL 318 HG13 -0.16 -0.01 -0.20 -0.04 0.97 0.56 1r7xA1 VAL 318 HG23 0.29 -0.00 -0.23 -0.04 0.95 0.96 1r7xA1 LEU 319 H -0.01 0.67 0.38 -0.55 8.37 8.86 1r7xA1 LEU 319 HA -0.35 0.05 0.84 -0.75 4.35 4.14 1r7xA1 LEU 319 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.62 1r7xA1 LEU 319 HB3 -0.54 -0.01 0.06 -0.04 1.64 1.12 1r7xA1 LEU 319 HG -0.29 0.08 -0.14 -0.04 1.64 1.26 1r7xA1 LEU 319 HD13 -0.76 -0.00 -0.15 -0.04 0.93 -0.03 1r7xA1 LEU 319 HD23 -0.77 -0.00 -0.18 -0.04 0.89 -0.10 1r7xA1 SER 320 H -0.37 0.39 0.26 -0.55 8.46 8.20 1r7xA1 SER 320 HA -0.63 0.13 0.48 -0.75 4.49 3.72 1r7xA1 SER 320 HB2 -2.38 0.02 0.15 -0.04 3.95 1.70 1r7xA1 SER 320 HB3 -2.19 0.11 -0.01 -0.04 3.93 1.80 1r7xA1 PRO 321 HA 0.08 0.23 0.41 -0.51 4.44 4.65 1r7xA1 PRO 321 HB2 -0.21 -0.00 -0.02 -0.04 2.28 2.00 1r7xA1 PRO 321 HB3 0.41 0.06 0.12 -0.04 2.02 2.58 1r7xA1 PRO 321 HG2 -0.73 0.03 0.02 -0.04 2.03 1.31 1r7xA1 PRO 321 HG3 0.00 0.11 -0.06 -0.04 2.03 2.04 1r7xA1 PRO 321 HD2 -0.66 0.11 0.15 -0.04 3.68 3.23 1r7xA1 PRO 321 HD3 -0.47 0.13 0.21 -0.04 3.65 3.48 1r7xA1 GLU 322 H -0.24 0.06 -0.63 -0.55 8.60 7.24 1r7xA1 GLU 322 HA -0.30 0.15 0.45 -0.75 4.29 3.83 1r7xA1 GLU 322 HB2 -0.26 0.03 -0.02 -0.04 2.09 1.81 1r7xA1 GLU 322 HB3 -0.30 0.00 0.02 -0.04 1.99 1.67 1r7xA1 GLU 322 HG2 -0.07 0.04 0.15 -0.04 2.34 2.43 1r7xA1 GLU 322 HG3 -0.14 -0.01 0.09 -0.04 2.34 2.24 1r7xA1 TYR 323 H 0.19 0.49 -0.30 -0.55 8.29 8.12 1r7xA1 TYR 323 HA 0.05 0.03 0.59 -0.75 4.56 4.47 1r7xA1 TYR 323 HB2 0.19 0.15 -0.02 -0.04 3.06 3.33 1r7xA1 TYR 323 HB3 0.67 -0.00 0.05 -0.04 2.98 3.65 1r7xA1 TYR 323 HD2 0.11 0.07 -0.02 -0.04 7.15 7.27 1r7xA1 TYR 323 HE2 -0.05 -0.01 -0.06 -0.04 6.85 6.68 1r7xA1 LEU 324 H 0.10 0.38 -0.53 -0.55 8.37 7.78 1r7xA1 LEU 324 HA -0.14 0.15 0.58 -0.75 4.35 4.19 1r7xA1 LEU 324 HB2 0.12 -0.01 -0.44 -0.04 1.64 1.27 1r7xA1 LEU 324 HB3 0.05 0.00 0.12 -0.04 1.64 1.77 1r7xA1 LEU 324 HG -0.11 -0.08 -0.07 -0.04 1.64 1.33 1r7xA1 LEU 324 HD13 -0.23 0.03 -0.05 -0.04 0.93 0.63 1r7xA1 LEU 324 HD23 0.14 -0.05 -0.14 -0.04 0.89 0.80 1r7xA1 TRP 325 H -0.02 0.54 0.31 -0.55 7.97 8.25 1r7xA1 TRP 325 HA -0.12 0.15 0.88 -0.75 4.62 4.77 1r7xA1 TRP 325 HB2 -0.17 0.26 -0.15 -0.04 3.23 3.13 1r7xA1 TRP 325 HB3 -0.22 -0.07 -0.07 -0.04 3.23 2.84 1r7xA1 TRP 325 HD1 -0.18 -0.13 -0.26 -0.04 7.22 6.61 1r7xA1 TRP 325 HE1 -0.02 0.58 -0.23 -0.04 10.20 10.49 1r7xA1 TRP 325 HE3 -0.08 0.19 0.09 -0.04 7.59 7.76 1r7xA1 TRP 325 HZ2 0.10 0.15 -0.13 -0.04 7.44 7.52 1r7xA1 TRP 325 HZ3 0.00 -0.02 0.07 -0.04 7.13 7.14 1r7xA1 TRP 325 HH2 0.31 -0.01 0.00 -0.04 7.19 7.45 1r7xA1 ASP 326 H -1.25 0.31 0.04 -0.55 8.40 6.96 1r7xA1 ASP 326 HA -0.15 0.10 0.81 -0.75 4.63 4.63 1r7xA1 ASP 326 HB2 -0.27 0.09 -0.09 -0.04 2.71 2.40 1r7xA1 ASP 326 HB3 -0.39 0.01 0.16 -0.04 2.70 2.44 1r7xA1 GLN 327 H 0.03 0.24 0.07 -0.55 8.47 8.27 1r7xA1 GLN 327 HA 0.29 0.37 0.47 -0.75 4.36 4.74 1r7xA1 GLN 327 HB2 0.07 0.01 0.07 -0.04 2.15 2.26 1r7xA1 GLN 327 HB3 0.07 0.00 -0.02 -0.04 2.02 2.04 1r7xA1 GLN 327 HG2 0.21 -0.09 -0.05 -0.04 2.40 2.43 1r7xA1 GLN 327 HG3 0.18 0.20 -0.12 -0.04 2.39 2.61 1r7xA1 GLN 327 HE21 0.30 0.02 -0.06 -0.04 6.97 7.19 1r7xA1 GLN 327 HE22 0.28 -0.04 -0.09 -0.04 7.69 7.80 1r7xA1 GLN 328 H -0.02 0.06 -0.18 -0.55 8.47 7.78 1r7xA1 GLN 328 HA 0.03 0.14 0.48 -0.75 4.36 4.26 1r7xA1 GLN 328 HB2 -0.03 -0.04 0.03 -0.04 2.15 2.07 1r7xA1 GLN 328 HB3 -0.01 0.06 -0.01 -0.04 2.02 2.02 1r7xA1 GLN 328 HG2 0.02 0.05 0.00 -0.04 2.40 2.43 1r7xA1 GLN 328 HG3 0.01 -0.08 0.00 -0.04 2.39 2.29 1r7xA1 GLN 328 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 1r7xA1 GLN 328 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1r7xA1 LEU 329 H -0.10 0.01 -0.18 -0.55 8.37 7.55 1r7xA1 LEU 329 HA -0.05 0.18 0.65 -0.75 4.35 4.38 1r7xA1 LEU 329 HB2 -0.19 -0.04 0.07 -0.04 1.64 1.45 1r7xA1 LEU 329 HB3 -0.14 0.04 0.00 -0.04 1.64 1.50 1r7xA1 LEU 329 HG -0.07 -0.06 -0.05 -0.04 1.64 1.41 1r7xA1 LEU 329 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.77 1r7xA1 LEU 329 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1r7xA1 LEU 330 H -0.14 0.33 -0.04 -0.55 8.37 7.97 1r7xA1 LEU 330 HA -0.02 0.22 0.96 -0.75 4.35 4.77 1r7xA1 LEU 330 HB2 -0.92 0.03 0.01 -0.04 1.64 0.72 1r7xA1 LEU 330 HB3 -0.20 -0.01 0.08 -0.04 1.64 1.48 1r7xA1 LEU 330 HG -0.45 -0.15 -0.28 -0.04 1.64 0.72 1r7xA1 LEU 330 HD13 -1.10 -0.03 -0.06 -0.04 0.93 -0.30 1r7xA1 LEU 330 HD23 -0.20 0.07 -0.10 -0.04 0.89 0.62 1r7xA1 GLY 331 H 0.14 0.25 -0.07 -0.55 8.43 8.20 1r7xA1 GLY 331 HA2 0.23 0.14 0.37 -0.51 4.01 4.24 1r7xA1 GLY 331 HA3 0.25 0.00 0.44 -0.51 4.01 4.19 1r7xA1 TRP 332 H 0.35 0.13 0.02 -0.55 7.97 7.92 1r7xA1 TRP 332 HA -0.01 0.16 0.71 -0.75 4.62 4.72 1r7xA1 TRP 332 HB2 0.05 -0.04 -0.18 -0.04 3.23 3.02 1r7xA1 TRP 332 HB3 0.02 -0.04 0.14 -0.04 3.23 3.31 1r7xA1 TRP 332 HD1 -0.15 0.21 -0.31 -0.04 7.22 6.93 1r7xA1 TRP 332 HE1 -0.12 0.41 -0.17 -0.04 10.20 10.28 1r7xA1 TRP 332 HE3 0.01 -0.04 -0.05 -0.04 7.59 7.47 1r7xA1 TRP 332 HZ2 -0.06 0.11 -0.15 -0.04 7.44 7.31 1r7xA1 TRP 332 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.04 1r7xA1 TRP 332 HH2 -0.02 -0.00 -0.01 -0.04 7.19 7.11 1r7xA1 PRO 333 HA 0.15 0.04 0.45 -0.51 4.44 4.58 1r7xA1 PRO 333 HB2 0.10 -0.09 -0.03 -0.04 2.28 2.21 1r7xA1 PRO 333 HB3 0.20 0.02 0.10 -0.04 2.02 2.31 1r7xA1 PRO 333 HG2 0.48 0.05 0.01 -0.04 2.03 2.52 1r7xA1 PRO 333 HG3 0.39 0.13 0.04 -0.04 2.03 2.56 1r7xA1 PRO 333 HD2 -0.24 0.07 0.03 -0.04 3.68 3.50 1r7xA1 PRO 333 HD3 0.49 0.26 -0.36 -0.04 3.65 4.00 1r7xA1 ALA 334 H 0.06 0.13 0.17 -0.55 8.40 8.21 1r7xA1 ALA 334 HA -0.02 0.18 0.36 -0.75 4.34 4.11 1r7xA1 ALA 334 HB3 -0.01 0.00 0.08 -0.04 1.41 1.45 1r7xA1 VAL 335 H 0.06 0.02 -0.28 -0.55 8.24 7.48 1r7xA1 VAL 335 HA -0.05 0.07 0.32 -0.75 4.13 3.72 1r7xA1 VAL 335 HB 0.05 -0.01 0.03 -0.04 2.12 2.15 1r7xA1 VAL 335 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.82 1r7xA1 VAL 335 HG23 -0.16 0.00 -0.01 -0.04 0.95 0.74 1r7xA1 LEU 336 H 0.05 0.43 -0.64 -0.55 8.37 7.67 1r7xA1 LEU 336 HA 0.07 0.03 0.85 -0.75 4.35 4.55 1r7xA1 LEU 336 HB2 -0.16 0.14 0.02 -0.04 1.64 1.60 1r7xA1 LEU 336 HB3 -0.36 0.05 -0.09 -0.04 1.64 1.19 1r7xA1 LEU 336 HG -0.40 -0.09 -0.20 -0.04 1.64 0.91 1r7xA1 LEU 336 HD13 -2.05 0.02 -0.11 -0.04 0.93 -1.26 1r7xA1 LEU 336 HD23 -0.23 0.02 -0.17 -0.04 0.89 0.47 1r7xA1 ARG 337 H 0.12 0.12 0.10 -0.55 8.46 8.25 1r7xA1 ARG 337 HA 0.16 0.18 0.51 -0.75 4.34 4.43 1r7xA1 ARG 337 HB2 0.07 -0.11 0.07 -0.04 1.90 1.90 1r7xA1 ARG 337 HB3 0.06 -0.01 0.07 -0.04 1.80 1.87 1r7xA1 ARG 337 HG2 0.02 0.07 -0.03 -0.04 1.67 1.69 1r7xA1 ARG 337 HG3 0.04 0.04 -0.03 -0.04 1.67 1.69 1r7xA1 ARG 337 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 1r7xA1 ARG 337 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1r7xA1 LYS 338 H 0.03 0.11 -0.11 -0.55 8.42 7.89 1r7xA1 LYS 338 HA 0.10 0.19 0.59 -0.75 4.32 4.45 1r7xA1 LYS 338 HB2 -0.04 -0.10 -0.06 -0.04 1.87 1.63 1r7xA1 LYS 338 HB3 -0.06 0.03 -0.12 -0.04 1.79 1.60 1r7xA1 LYS 338 HG2 0.09 0.19 -0.01 -0.04 1.46 1.69 1r7xA1 LYS 338 HG3 0.05 -0.11 -0.45 -0.04 1.46 0.91 1r7xA1 LYS 338 HD2 0.03 -0.07 -0.06 -0.04 1.69 1.55 1r7xA1 LYS 338 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.64 1r7xA1 LYS 338 HE2 0.04 0.07 -0.00 -0.04 2.99 3.06 1r7xA1 LYS 338 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1r7xA1 LEU 339 H -0.39 0.27 -0.03 -0.55 8.37 7.67 1r7xA1 LEU 339 HA -0.44 0.18 0.77 -0.75 4.35 4.10 1r7xA1 LEU 339 HB2 -0.67 0.01 0.10 -0.04 1.64 1.04 1r7xA1 LEU 339 HB3 -0.44 -0.02 -0.05 -0.04 1.64 1.08 1r7xA1 LEU 339 HG -2.15 0.00 -0.20 -0.04 1.64 -0.75 1r7xA1 LEU 339 HD13 -0.87 -0.01 -0.06 -0.04 0.93 -0.04 1r7xA1 LEU 339 HD23 -1.07 0.04 -0.17 -0.04 0.89 -0.35 1r7xA1 ARG 340 H -0.27 0.61 0.07 -0.55 8.46 8.33 1r7xA1 ARG 340 HA -0.15 0.02 0.65 -0.75 4.34 4.11 1r7xA1 ARG 340 HB2 -0.30 0.04 -0.09 -0.04 1.90 1.50 1r7xA1 ARG 340 HB3 -0.11 0.14 -0.29 -0.04 1.80 1.50 1r7xA1 ARG 340 HG2 -0.16 -0.05 -0.21 -0.04 1.67 1.21 1r7xA1 ARG 340 HG3 -0.31 -0.07 -0.27 -0.04 1.67 0.98 1r7xA1 ARG 340 HD2 -1.65 -0.04 -0.28 -0.04 3.22 1.21 1r7xA1 ARG 340 HD3 -0.62 0.21 -0.01 -0.04 3.22 2.76 1r7xA1 PHE 341 H -0.09 0.31 0.02 -0.55 8.34 8.03 1r7xA1 PHE 341 HA -0.39 0.20 0.88 -0.75 4.62 4.56 1r7xA1 PHE 341 HB2 -0.31 -0.05 -0.20 -0.04 3.15 2.55 1r7xA1 PHE 341 HB3 -0.49 0.25 -0.02 -0.04 3.06 2.76 1r7xA1 PHE 341 HD2 -1.33 0.12 -0.08 -0.04 7.28 5.95 1r7xA1 PHE 341 HE2 -0.71 -0.01 -0.13 -0.04 7.38 6.49 1r7xA1 PHE 341 HZ 0.12 0.08 -0.10 -0.04 7.32 7.38 1r7xA1 THR 342 H -0.35 0.63 0.25 -0.55 8.28 8.27 1r7xA1 THR 342 HA -0.27 0.27 1.20 -0.75 4.39 4.84 1r7xA1 THR 342 HB -0.11 -0.07 0.09 -0.04 4.32 4.19 1r7xA1 THR 342 HG23 -0.08 -0.04 -0.36 -0.04 1.22 0.70 1r7xA1 ALA 343 H -0.20 0.31 0.38 -0.55 8.40 8.34 1r7xA1 ALA 343 HA -0.24 0.20 0.65 -0.75 4.34 4.20 1r7xA1 ALA 343 HB3 -0.16 -0.02 0.10 -0.04 1.41 1.28 1r7xA1 VAL 344 H -0.09 0.38 0.17 -0.55 8.24 8.15 1r7xA1 VAL 344 HA 0.01 0.17 0.69 -0.75 4.13 4.25 1r7xA1 VAL 344 HB 0.21 -0.02 0.04 -0.04 2.12 2.31 1r7xA1 VAL 344 HG13 0.17 -0.03 -0.16 -0.04 0.97 0.91 1r7xA1 VAL 344 HG23 0.11 0.02 -0.30 -0.04 0.95 0.73 1r7xA1 PRO 345 HA 0.01 0.05 0.13 -0.51 4.44 4.12 1r7xA1 PRO 345 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 1r7xA1 PRO 345 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 1r7xA1 PRO 345 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 1r7xA1 PRO 345 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1r7xA1 PRO 345 HD2 0.03 0.10 0.16 -0.04 3.68 3.93 1r7xA1 PRO 345 HD3 0.00 0.14 0.15 -0.04 3.65 3.90