============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 83.910 1.284 21.757 -99.200 -91.000 TYR 7 0.840 77.903 7.030 8.300 -99.200 -91.000 PHE 8 1.000 72.056 1.137 10.459 -99.200 -91.000 PHE 9 1.000 73.972 5.321 3.626 -99.200 -91.000 PHE 22 1.000 69.469 8.812 0.490 -99.200 -91.000 TYR 27 0.840 71.768 4.727 14.845 -99.200 -91.000 PHE 33 1.000 78.189 9.671 13.679 -99.200 -91.000 PHE 36 1.000 70.038 14.413 2.738 -99.200 -91.000 TRP 51 1.040 79.356 12.393 20.567 -99.200 -91.000 TRP6 51 1.020 79.831 11.348 18.499 -99.200 -91.000 TYR 59 0.840 82.227 15.473 9.888 -99.200 -91.000 TRP 60 1.040 79.073 19.851 10.374 -99.200 -91.000 TRP6 60 1.020 77.740 17.967 10.897 -99.200 -91.000 HIS 70 0.900 76.826 7.665 -0.085 -99.200 -91.000 HIS 74 0.900 70.767 4.024 -2.166 -99.200 -91.000 TYR 84 0.840 69.296 -4.503 -13.239 -99.200 -91.000 TYR 85 0.840 64.437 -7.741 -9.481 -99.200 -91.000 HIS 93 0.900 58.757 -2.026 -6.377 -99.200 -91.000 TYR 99 0.840 78.632 3.012 3.949 -99.200 -91.000 TRP 107 1.040 89.174 1.775 21.131 -99.200 -91.000 TRP6 107 1.020 89.094 4.118 21.429 -99.200 -91.000 PHE 109 1.000 88.879 -4.316 9.474 -99.200 -91.000 TYR 113 0.840 79.917 -6.124 9.679 -99.200 -91.000 HIS 114 0.900 78.158 -1.653 0.328 -99.200 -91.000 TYR 116 0.840 71.623 -1.776 -3.117 -99.200 -91.000 TYR 118 0.840 63.998 -3.771 -5.767 -99.200 -91.000 TYR 123 0.840 70.188 -6.239 -6.544 -99.200 -91.000 TRP 133 1.040 81.311 -7.142 -5.241 -99.200 -91.000 TRP6 133 1.020 80.539 -5.567 -3.657 -99.200 -91.000 HIS 145 0.900 78.955 -11.073 -13.855 -99.200 -91.000 TRP 147 1.040 78.237 -2.342 -8.122 -99.200 -91.000 TRP6 147 1.020 77.355 -2.494 -5.934 -99.200 -91.000 HIS 151 0.900 88.656 -2.170 -11.580 -99.200 -91.000 TYR 159 0.840 84.299 4.137 4.513 -99.200 -91.000 TRP 167 1.040 87.487 10.193 9.582 -99.200 -91.000 TRP6 167 1.020 86.874 12.398 10.187 -99.200 -91.000 TYR 171 0.840 83.050 10.227 14.012 -99.200 -91.000 HIS 188 0.900 61.777 -3.687 38.773 -99.200 -91.000 HIS 191 0.900 53.011 -13.073 42.252 -99.200 -91.000 HIS 192 0.900 48.410 -8.960 38.317 -99.200 -91.000 HIS 197 0.900 44.327 -22.097 38.588 -99.200 -91.000 TRP 204 1.040 59.733 -5.434 34.787 -99.200 -91.000 TRP6 204 1.020 59.171 -3.920 33.066 -99.200 -91.000 PHE 208 1.000 69.212 -2.646 29.147 -99.200 -91.000 TYR 209 0.840 75.306 3.426 25.516 -99.200 -91.000 TRP 217 1.040 61.916 -15.583 33.660 -99.200 -91.000 TRP6 217 1.020 62.253 -15.266 35.980 -99.200 -91.000 PHE 241 1.000 69.173 1.370 23.825 -99.200 -91.000 TRP 244 1.040 58.547 -6.412 30.052 -99.200 -91.000 TRP6 244 1.020 57.359 -8.347 29.388 -99.200 -91.000 TYR 257 0.840 60.174 -21.415 37.371 -99.200 -91.000 HIS 260 0.900 70.500 -17.326 35.972 -99.200 -91.000 HIS 263 0.900 74.462 -3.654 30.215 -99.200 -91.000 TRP 274 1.040 58.496 -14.318 43.555 -99.200 -91.000 TRP6 274 1.020 58.342 -12.057 44.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ao7A1 GLY 1 HA2 -0.04 0.01 0.17 -0.51 4.01 3.64 1ao7A1 GLY 1 HA3 0.09 -0.01 0.23 -0.51 4.01 3.81 1ao7A1 SER 2 H -0.06 0.03 0.08 -0.55 8.46 7.95 1ao7A1 SER 2 HA 0.07 0.21 0.42 -0.75 4.49 4.43 1ao7A1 SER 2 HB2 -0.07 -0.06 0.05 -0.04 3.95 3.83 1ao7A1 SER 2 HB3 -0.01 0.07 0.17 -0.04 3.93 4.12 1ao7A1 HIS 3 H 0.05 0.43 0.39 -0.55 8.41 8.73 1ao7A1 HIS 3 HA -0.05 0.14 0.66 -0.75 4.63 4.63 1ao7A1 HIS 3 HB2 -0.27 -0.08 0.01 -0.04 3.26 2.88 1ao7A1 HIS 3 HB3 -0.17 -0.02 0.18 -0.04 3.20 3.15 1ao7A1 HIS 3 HD2 -0.05 0.08 -0.18 -0.04 6.97 6.78 1ao7A1 HIS 3 HE1 0.05 0.04 -0.06 -0.04 7.75 7.74 1ao7A1 SER 4 H 0.09 0.48 0.33 -0.55 8.46 8.81 1ao7A1 SER 4 HA 0.08 0.17 0.86 -0.75 4.49 4.85 1ao7A1 SER 4 HB2 0.09 0.00 0.02 -0.04 3.95 4.02 1ao7A1 SER 4 HB3 0.04 -0.01 -0.37 -0.04 3.93 3.55 1ao7A1 MET 5 H 0.14 0.47 0.43 -0.55 8.47 8.96 1ao7A1 MET 5 HA 0.19 0.35 1.17 -0.75 4.52 5.47 1ao7A1 MET 5 HB2 0.20 0.01 0.09 -0.04 2.15 2.41 1ao7A1 MET 5 HB3 0.22 -0.09 0.20 -0.04 2.03 2.31 1ao7A1 MET 5 HG2 0.31 -0.07 -0.16 -0.04 2.63 2.66 1ao7A1 MET 5 HG3 0.29 0.16 0.15 -0.04 2.56 3.12 1ao7A1 MET 5 HE3 0.37 0.01 0.00 -0.04 2.10 2.44 1ao7A1 ARG 6 H 0.11 0.57 0.34 -0.55 8.46 8.92 1ao7A1 ARG 6 HA 0.00 0.26 1.08 -0.75 4.34 4.93 1ao7A1 ARG 6 HB2 -0.01 -0.06 -0.11 -0.04 1.90 1.68 1ao7A1 ARG 6 HB3 -0.57 0.02 -0.06 -0.04 1.80 1.14 1ao7A1 ARG 6 HG2 0.04 -0.01 -0.78 -0.04 1.67 0.88 1ao7A1 ARG 6 HG3 0.06 0.03 -0.28 -0.04 1.67 1.44 1ao7A1 ARG 6 HD2 -0.08 -0.00 -0.19 -0.04 3.22 2.90 1ao7A1 ARG 6 HD3 -0.27 -0.01 -0.17 -0.04 3.22 2.73 1ao7A1 TYR 7 H -0.29 0.60 0.43 -0.55 8.29 8.48 1ao7A1 TYR 7 HA -0.28 0.26 1.11 -0.75 4.56 4.90 1ao7A1 TYR 7 HB2 -0.67 -0.02 0.13 -0.04 3.06 2.46 1ao7A1 TYR 7 HB3 -0.85 0.01 -0.01 -0.04 2.98 2.09 1ao7A1 TYR 7 HD2 -0.05 0.02 -0.18 -0.04 7.15 6.91 1ao7A1 TYR 7 HE2 0.12 -0.01 -0.12 -0.04 6.85 6.80 1ao7A1 PHE 8 H -0.21 0.69 0.42 -0.55 8.34 8.69 1ao7A1 PHE 8 HA -0.18 0.25 1.06 -0.75 4.62 5.00 1ao7A1 PHE 8 HB2 -0.14 -0.05 0.14 -0.04 3.15 3.06 1ao7A1 PHE 8 HB3 -0.12 0.01 0.04 -0.04 3.06 2.95 1ao7A1 PHE 8 HD2 -0.02 0.05 -0.10 -0.04 7.28 7.17 1ao7A1 PHE 8 HE2 -0.15 0.00 -0.17 -0.04 7.38 7.01 1ao7A1 PHE 8 HZ -0.19 0.03 -0.16 -0.04 7.32 6.95 1ao7A1 PHE 9 H 0.14 0.55 0.42 -0.55 8.34 8.89 1ao7A1 PHE 9 HA -0.15 0.32 1.15 -0.75 4.62 5.18 1ao7A1 PHE 9 HB2 0.11 -0.11 0.11 -0.04 3.15 3.22 1ao7A1 PHE 9 HB3 0.04 0.04 0.03 -0.04 3.06 3.13 1ao7A1 PHE 9 HD2 0.10 0.11 -0.12 -0.04 7.28 7.34 1ao7A1 PHE 9 HE2 -0.46 -0.01 -0.15 -0.04 7.38 6.72 1ao7A1 PHE 9 HZ -0.36 -0.00 -0.12 -0.04 7.32 6.79 1ao7A1 THR 10 H -0.27 0.67 0.41 -0.55 8.28 8.54 1ao7A1 THR 10 HA -0.07 0.24 1.23 -0.75 4.39 5.03 1ao7A1 THR 10 HB -0.10 -0.08 0.10 -0.04 4.32 4.20 1ao7A1 THR 10 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.04 1ao7A1 SER 11 H -0.06 0.82 0.48 -0.55 8.46 9.16 1ao7A1 SER 11 HA 0.13 0.44 1.07 -0.75 4.49 5.37 1ao7A1 SER 11 HB2 -0.01 -0.05 -0.09 -0.04 3.95 3.76 1ao7A1 SER 11 HB3 0.03 -0.10 0.15 -0.04 3.93 3.96 1ao7A1 VAL 12 H 0.08 0.46 0.30 -0.55 8.24 8.53 1ao7A1 VAL 12 HA 0.04 0.36 1.16 -0.75 4.13 4.93 1ao7A1 VAL 12 HB 0.02 -0.08 0.11 -0.04 2.12 2.13 1ao7A1 VAL 12 HG13 -0.01 0.05 -0.09 -0.04 0.97 0.88 1ao7A1 VAL 12 HG23 -0.00 -0.00 -0.25 -0.04 0.95 0.65 1ao7A1 SER 13 H 0.07 0.49 0.37 -0.55 8.46 8.84 1ao7A1 SER 13 HA 0.07 0.07 0.59 -0.75 4.49 4.46 1ao7A1 SER 13 HB2 0.08 0.06 0.05 -0.04 3.95 4.09 1ao7A1 SER 13 HB3 0.11 -0.00 0.12 -0.04 3.93 4.12 1ao7A1 ARG 14 H 0.04 0.19 -0.03 -0.55 8.46 8.11 1ao7A1 ARG 14 HA 0.02 0.20 0.83 -0.75 4.34 4.64 1ao7A1 ARG 14 HB2 0.03 0.13 -0.12 -0.04 1.90 1.90 1ao7A1 ARG 14 HB3 0.02 0.01 -0.01 -0.04 1.80 1.77 1ao7A1 ARG 14 HG2 0.02 0.03 -0.45 -0.04 1.67 1.23 1ao7A1 ARG 14 HG3 0.04 0.00 -0.04 -0.04 1.67 1.62 1ao7A1 ARG 14 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1ao7A1 ARG 14 HD3 0.01 -0.10 -0.06 -0.04 3.22 3.04 1ao7A1 PRO 15 HA 0.03 -0.05 0.43 -0.51 4.44 4.34 1ao7A1 PRO 15 HB2 0.02 0.05 -0.04 -0.04 2.28 2.26 1ao7A1 PRO 15 HB3 0.04 0.20 -0.15 -0.04 2.02 2.06 1ao7A1 PRO 15 HG2 0.00 0.01 -0.01 -0.04 2.03 1.99 1ao7A1 PRO 15 HG3 0.01 -0.08 -0.45 -0.04 2.03 1.46 1ao7A1 PRO 15 HD2 0.01 0.25 -0.05 -0.04 3.68 3.85 1ao7A1 PRO 15 HD3 0.04 0.06 -0.40 -0.04 3.65 3.31 1ao7A1 GLY 16 H 0.02 0.11 0.23 -0.55 8.43 8.24 1ao7A1 GLY 16 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 1ao7A1 GLY 16 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 1ao7A1 ARG 17 H 0.02 0.54 -0.12 -0.55 8.46 8.34 1ao7A1 ARG 17 HA 0.01 0.12 0.88 -0.75 4.34 4.60 1ao7A1 ARG 17 HB2 0.01 0.02 -0.19 -0.04 1.90 1.70 1ao7A1 ARG 17 HB3 0.01 -0.05 0.15 -0.04 1.80 1.87 1ao7A1 ARG 17 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.56 1ao7A1 ARG 17 HG3 0.01 0.13 -0.63 -0.04 1.67 1.13 1ao7A1 ARG 17 HD2 0.00 0.08 -0.15 -0.04 3.22 3.11 1ao7A1 ARG 17 HD3 0.00 -0.04 -0.09 -0.04 3.22 3.05 1ao7A1 GLY 18 H 0.02 0.01 0.01 -0.55 8.43 7.93 1ao7A1 GLY 18 HA2 0.02 -0.04 0.30 -0.51 4.01 3.78 1ao7A1 GLY 18 HA3 0.02 0.09 0.55 -0.51 4.01 4.16 1ao7A1 GLU 19 H 0.03 0.07 0.18 -0.55 8.60 8.33 1ao7A1 GLU 19 HA 0.04 0.05 0.53 -0.75 4.29 4.15 1ao7A1 GLU 19 HB2 0.04 0.03 0.08 -0.04 2.09 2.20 1ao7A1 GLU 19 HB3 0.05 0.05 0.12 -0.04 1.99 2.17 1ao7A1 GLU 19 HG2 0.03 -0.07 0.12 -0.04 2.34 2.38 1ao7A1 GLU 19 HG3 0.03 0.02 0.06 -0.04 2.34 2.40 1ao7A1 PRO 20 HA 0.06 0.14 0.60 -0.51 4.44 4.72 1ao7A1 PRO 20 HB2 0.11 0.02 -0.04 -0.04 2.28 2.32 1ao7A1 PRO 20 HB3 0.08 -0.08 0.06 -0.04 2.02 2.03 1ao7A1 PRO 20 HG2 0.10 0.02 -0.03 -0.04 2.03 2.08 1ao7A1 PRO 20 HG3 0.07 0.01 0.07 -0.04 2.03 2.14 1ao7A1 PRO 20 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 1ao7A1 PRO 20 HD3 0.05 0.13 0.21 -0.04 3.65 4.00 1ao7A1 ARG 21 H 0.07 0.47 0.32 -0.55 8.46 8.76 1ao7A1 ARG 21 HA 0.10 0.12 0.71 -0.75 4.34 4.51 1ao7A1 ARG 21 HB2 0.03 0.08 0.09 -0.04 1.90 2.06 1ao7A1 ARG 21 HB3 0.04 -0.05 0.11 -0.04 1.80 1.85 1ao7A1 ARG 21 HG2 0.03 -0.04 -0.13 -0.04 1.67 1.50 1ao7A1 ARG 21 HG3 0.02 -0.01 0.03 -0.04 1.67 1.68 1ao7A1 ARG 21 HD2 -0.00 0.05 -0.04 -0.04 3.22 3.19 1ao7A1 ARG 21 HD3 -0.01 -0.02 -0.10 -0.04 3.22 3.05 1ao7A1 PHE 22 H 0.20 0.10 0.21 -0.55 8.34 8.30 1ao7A1 PHE 22 HA 0.08 0.44 1.08 -0.75 4.62 5.47 1ao7A1 PHE 22 HB2 0.14 0.07 -0.15 -0.04 3.15 3.17 1ao7A1 PHE 22 HB3 0.25 -0.07 0.11 -0.04 3.06 3.31 1ao7A1 PHE 22 HD2 0.24 -0.01 -0.12 -0.04 7.28 7.34 1ao7A1 PHE 22 HE2 0.08 -0.02 -0.17 -0.04 7.38 7.23 1ao7A1 PHE 22 HZ 0.32 -0.04 -0.19 -0.04 7.32 7.37 1ao7A1 ILE 23 H -0.44 0.58 0.35 -0.55 8.25 8.19 1ao7A1 ILE 23 HA -0.09 0.27 1.11 -0.75 4.18 4.72 1ao7A1 ILE 23 HB -0.14 -0.05 0.06 -0.04 1.89 1.72 1ao7A1 ILE 23 HG12 -0.09 -0.03 -0.14 -0.04 1.49 1.19 1ao7A1 ILE 23 HG13 -0.07 0.03 -0.04 -0.04 1.21 1.08 1ao7A1 ILE 23 HG23 -0.08 -0.00 0.07 -0.04 0.93 0.88 1ao7A1 ILE 23 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.72 1ao7A1 ALA 24 H -0.01 0.59 0.37 -0.55 8.40 8.81 1ao7A1 ALA 24 HA -0.25 0.32 1.08 -0.75 4.34 4.73 1ao7A1 ALA 24 HB3 0.15 -0.02 0.01 -0.04 1.41 1.51 1ao7A1 VAL 25 H -0.20 0.71 0.40 -0.55 8.24 8.60 1ao7A1 VAL 25 HA -0.11 0.21 1.09 -0.75 4.13 4.57 1ao7A1 VAL 25 HB 0.05 -0.03 0.10 -0.04 2.12 2.20 1ao7A1 VAL 25 HG13 -0.12 0.02 -0.05 -0.04 0.97 0.77 1ao7A1 VAL 25 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.71 1ao7A1 GLY 26 H -0.34 0.47 0.31 -0.55 8.43 8.32 1ao7A1 GLY 26 HA2 -0.52 0.31 1.19 -0.51 4.01 4.49 1ao7A1 GLY 26 HA3 -0.90 -0.03 0.38 -0.51 4.01 2.95 1ao7A1 TYR 27 H 0.04 0.73 0.41 -0.55 8.29 8.91 1ao7A1 TYR 27 HA 0.26 0.13 1.02 -0.75 4.56 5.22 1ao7A1 TYR 27 HB2 0.21 0.03 -0.08 -0.04 3.06 3.17 1ao7A1 TYR 27 HB3 0.19 -0.04 -0.34 -0.04 2.98 2.74 1ao7A1 TYR 27 HD2 0.17 -0.07 -0.59 -0.04 7.15 6.63 1ao7A1 TYR 27 HE2 -0.05 0.04 -0.15 -0.04 6.85 6.65 1ao7A1 VAL 28 H 0.44 0.60 0.29 -0.55 8.24 9.02 1ao7A1 VAL 28 HA 0.24 0.24 1.22 -0.75 4.13 5.08 1ao7A1 VAL 28 HB 0.27 -0.01 0.07 -0.04 2.12 2.40 1ao7A1 VAL 28 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1ao7A1 VAL 28 HG23 -0.06 -0.02 -0.09 -0.04 0.95 0.74 1ao7A1 ASP 29 H 0.32 -0.24 0.08 -0.55 8.40 8.01 1ao7A1 ASP 29 HA 0.11 0.22 0.55 -0.75 4.63 4.75 1ao7A1 ASP 29 HB2 0.28 -0.13 0.18 -0.04 2.71 3.00 1ao7A1 ASP 29 HB3 0.07 0.01 0.15 -0.04 2.70 2.89 1ao7A1 ASP 30 H 0.35 0.01 0.30 -0.55 8.40 8.51 1ao7A1 ASP 30 HA 0.16 0.19 0.68 -0.75 4.63 4.91 1ao7A1 ASP 30 HB2 0.36 0.05 0.04 -0.04 2.71 3.11 1ao7A1 ASP 30 HB3 0.49 0.04 0.09 -0.04 2.70 3.28 1ao7A1 THR 31 H 0.40 -0.30 0.24 -0.55 8.28 8.07 1ao7A1 THR 31 HA 0.29 0.23 0.98 -0.75 4.39 5.13 1ao7A1 THR 31 HB 0.38 -0.08 0.16 -0.04 4.32 4.74 1ao7A1 THR 31 HG23 0.23 0.08 0.01 -0.04 1.22 1.49 1ao7A1 GLN 32 H 0.00 0.21 0.19 -0.55 8.47 8.32 1ao7A1 GLN 32 HA -0.58 0.18 0.81 -0.75 4.36 4.02 1ao7A1 GLN 32 HB2 -0.87 -0.01 0.09 -0.04 2.15 1.32 1ao7A1 GLN 32 HB3 -0.26 0.02 0.11 -0.04 2.02 1.85 1ao7A1 GLN 32 HG2 -0.39 -0.06 0.00 -0.04 2.40 1.92 1ao7A1 GLN 32 HG3 -0.80 0.02 0.10 -0.04 2.39 1.68 1ao7A1 GLN 32 HE21 -0.11 -0.01 -0.02 -0.04 6.97 6.79 1ao7A1 GLN 32 HE22 -0.25 -0.01 -0.01 -0.04 7.69 7.38 1ao7A1 PHE 33 H -0.39 0.46 0.33 -0.55 8.34 8.19 1ao7A1 PHE 33 HA -0.34 0.16 0.77 -0.75 4.62 4.45 1ao7A1 PHE 33 HB2 -0.89 -0.09 0.07 -0.04 3.15 2.20 1ao7A1 PHE 33 HB3 -0.43 0.06 -0.20 -0.04 3.06 2.44 1ao7A1 PHE 33 HD2 -0.14 -0.02 -0.19 -0.04 7.28 6.89 1ao7A1 PHE 33 HE2 -0.03 0.06 -0.22 -0.04 7.38 7.14 1ao7A1 PHE 33 HZ 0.13 0.01 -0.11 -0.04 7.32 7.31 1ao7A1 VAL 34 H -0.59 0.24 0.35 -0.55 8.24 7.69 1ao7A1 VAL 34 HA -0.03 0.37 0.98 -0.75 4.13 4.70 1ao7A1 VAL 34 HB -0.01 0.01 -0.04 -0.04 2.12 2.04 1ao7A1 VAL 34 HG13 0.29 0.03 -0.16 -0.04 0.97 1.09 1ao7A1 VAL 34 HG23 -0.89 -0.05 -0.07 -0.04 0.95 -0.11 1ao7A1 ARG 35 H 0.04 0.49 0.38 -0.55 8.46 8.82 1ao7A1 ARG 35 HA -0.03 0.26 0.89 -0.75 4.34 4.70 1ao7A1 ARG 35 HB2 -0.06 0.00 0.06 -0.04 1.90 1.86 1ao7A1 ARG 35 HB3 -0.10 0.05 -0.13 -0.04 1.80 1.57 1ao7A1 ARG 35 HG2 -0.08 0.04 -0.18 -0.04 1.67 1.40 1ao7A1 ARG 35 HG3 -0.05 0.03 -0.08 -0.04 1.67 1.53 1ao7A1 ARG 35 HD2 -0.08 -0.00 -0.11 -0.04 3.22 3.00 1ao7A1 ARG 35 HD3 -0.06 -0.02 -0.53 -0.04 3.22 2.57 1ao7A1 PHE 36 H 0.09 0.61 0.42 -0.55 8.34 8.90 1ao7A1 PHE 36 HA 0.04 0.19 0.77 -0.75 4.62 4.86 1ao7A1 PHE 36 HB2 0.10 -0.00 -0.09 -0.04 3.15 3.11 1ao7A1 PHE 36 HB3 0.10 -0.06 0.08 -0.04 3.06 3.14 1ao7A1 PHE 36 HD2 0.20 -0.04 -0.40 -0.04 7.28 7.00 1ao7A1 PHE 36 HE2 0.20 0.06 -0.29 -0.04 7.38 7.31 1ao7A1 PHE 36 HZ 0.10 0.06 -0.14 -0.04 7.32 7.29 1ao7A1 ASP 37 H -0.74 0.30 0.12 -0.55 8.40 7.52 1ao7A1 ASP 37 HA -0.13 0.27 0.95 -0.75 4.63 4.97 1ao7A1 ASP 37 HB2 -0.13 0.07 -0.12 -0.04 2.71 2.50 1ao7A1 ASP 37 HB3 -0.18 -0.06 0.12 -0.04 2.70 2.54 1ao7A1 SER 38 H 0.00 0.52 0.30 -0.55 8.46 8.74 1ao7A1 SER 38 HA -0.10 0.10 0.41 -0.75 4.49 4.14 1ao7A1 SER 38 HB2 0.11 0.11 0.11 -0.04 3.95 4.23 1ao7A1 SER 38 HB3 0.29 0.03 0.20 -0.04 3.93 4.40 1ao7A1 ASP 39 H -0.06 -0.04 -0.21 -0.55 8.40 7.53 1ao7A1 ASP 39 HA -0.03 0.18 0.60 -0.75 4.63 4.63 1ao7A1 ASP 39 HB2 -0.05 -0.08 0.00 -0.04 2.71 2.55 1ao7A1 ASP 39 HB3 -0.03 0.03 0.01 -0.04 2.70 2.66 1ao7A1 ALA 40 H -0.14 0.06 -0.27 -0.55 8.40 7.51 1ao7A1 ALA 40 HA -0.08 0.04 0.47 -0.75 4.34 4.01 1ao7A1 ALA 40 HB3 -0.15 -0.00 0.11 -0.04 1.41 1.32 1ao7A1 ALA 41 H -0.07 0.04 0.16 -0.55 8.40 7.99 1ao7A1 ALA 41 HA -0.04 0.23 0.49 -0.75 4.34 4.27 1ao7A1 ALA 41 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 1ao7A1 SER 42 H -0.06 0.03 0.07 -0.55 8.46 7.95 1ao7A1 SER 42 HA -0.03 0.09 0.40 -0.75 4.49 4.20 1ao7A1 SER 42 HB2 -0.03 0.05 -0.02 -0.04 3.95 3.90 1ao7A1 SER 42 HB3 -0.06 -0.01 0.10 -0.04 3.93 3.92 1ao7A1 GLN 43 H -0.08 0.02 -0.34 -0.55 8.47 7.52 1ao7A1 GLN 43 HA -0.07 0.03 0.18 -0.75 4.36 3.75 1ao7A1 GLN 43 HB2 0.01 0.13 -0.37 -0.04 2.15 1.88 1ao7A1 GLN 43 HB3 0.06 0.11 0.15 -0.04 2.02 2.29 1ao7A1 GLN 43 HG2 0.07 -0.02 0.03 -0.04 2.40 2.44 1ao7A1 GLN 43 HG3 0.17 -0.08 0.11 -0.04 2.39 2.55 1ao7A1 GLN 43 HE21 0.14 0.01 0.05 -0.04 6.97 7.12 1ao7A1 GLN 43 HE22 0.26 -0.07 0.00 -0.04 7.69 7.84 1ao7A1 ARG 44 H 0.03 0.08 -0.16 -0.55 8.46 7.86 1ao7A1 ARG 44 HA 0.26 0.16 0.76 -0.75 4.34 4.76 1ao7A1 ARG 44 HB2 0.05 -0.03 -0.18 -0.04 1.90 1.70 1ao7A1 ARG 44 HB3 0.14 -0.01 0.08 -0.04 1.80 1.98 1ao7A1 ARG 44 HG2 0.09 0.10 -0.15 -0.04 1.67 1.67 1ao7A1 ARG 44 HG3 0.04 0.13 -0.31 -0.04 1.67 1.49 1ao7A1 ARG 44 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.16 1ao7A1 ARG 44 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 1ao7A1 MET 45 H 0.27 0.10 0.13 -0.55 8.47 8.42 1ao7A1 MET 45 HA 0.35 0.13 0.52 -0.75 4.52 4.76 1ao7A1 MET 45 HB2 0.21 0.01 -0.11 -0.04 2.15 2.22 1ao7A1 MET 45 HB3 0.42 -0.01 0.02 -0.04 2.03 2.42 1ao7A1 MET 45 HG2 0.15 -0.04 -0.15 -0.04 2.63 2.55 1ao7A1 MET 45 HG3 0.41 0.05 -0.15 -0.04 2.56 2.83 1ao7A1 MET 45 HE3 0.07 -0.00 -0.15 -0.04 2.10 1.97 1ao7A1 GLU 46 H 0.14 0.62 0.44 -0.55 8.60 9.26 1ao7A1 GLU 46 HA -0.28 0.21 0.98 -0.75 4.29 4.45 1ao7A1 GLU 46 HB2 -0.06 -0.04 0.05 -0.04 2.09 2.00 1ao7A1 GLU 46 HB3 -0.15 0.09 0.08 -0.04 1.99 1.97 1ao7A1 GLU 46 HG2 -0.13 -0.01 -0.08 -0.04 2.34 2.08 1ao7A1 GLU 46 HG3 -0.03 0.11 -0.48 -0.04 2.34 1.89 1ao7A1 PRO 47 HA 0.17 0.26 0.77 -0.51 4.44 5.12 1ao7A1 PRO 47 HB2 -0.05 0.06 0.04 -0.04 2.28 2.28 1ao7A1 PRO 47 HB3 0.10 0.02 0.03 -0.04 2.02 2.13 1ao7A1 PRO 47 HG2 -0.21 0.03 0.10 -0.04 2.03 1.91 1ao7A1 PRO 47 HG3 -0.38 0.04 0.07 -0.04 2.03 1.72 1ao7A1 PRO 47 HD2 -0.40 0.09 0.25 -0.04 3.68 3.58 1ao7A1 PRO 47 HD3 -1.21 0.15 0.16 -0.04 3.65 2.71 1ao7A1 ARG 48 H -0.10 0.54 0.18 -0.55 8.46 8.53 1ao7A1 ARG 48 HA -0.11 0.18 0.73 -0.75 4.34 4.38 1ao7A1 ARG 48 HB2 -0.17 -0.14 -0.49 -0.04 1.90 1.06 1ao7A1 ARG 48 HB3 -0.13 0.01 -0.04 -0.04 1.80 1.61 1ao7A1 ARG 48 HG2 -0.11 -0.03 -0.66 -0.04 1.67 0.84 1ao7A1 ARG 48 HG3 -0.14 -0.02 -0.27 -0.04 1.67 1.20 1ao7A1 ARG 48 HD2 -0.10 -0.00 0.04 -0.04 3.22 3.12 1ao7A1 ARG 48 HD3 -0.10 0.19 -0.14 -0.04 3.22 3.13 1ao7A1 ALA 49 H -0.24 0.15 0.24 -0.55 8.40 8.01 1ao7A1 ALA 49 HA -0.21 0.26 0.80 -0.75 4.34 4.43 1ao7A1 ALA 49 HB3 -0.87 0.05 0.11 -0.04 1.41 0.66 1ao7A1 PRO 50 HA -0.06 0.11 0.50 -0.51 4.44 4.48 1ao7A1 PRO 50 HB2 0.06 0.06 0.04 -0.04 2.28 2.40 1ao7A1 PRO 50 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 1ao7A1 PRO 50 HG2 0.20 -0.05 0.16 -0.04 2.03 2.29 1ao7A1 PRO 50 HG3 0.09 0.11 0.10 -0.04 2.03 2.29 1ao7A1 PRO 50 HD2 -0.10 0.12 0.26 -0.04 3.68 3.92 1ao7A1 PRO 50 HD3 -0.05 0.21 0.17 -0.04 3.65 3.94 1ao7A1 TRP 51 H -0.20 0.15 -0.07 -0.55 7.97 7.30 1ao7A1 TRP 51 HA 0.04 0.13 0.35 -0.75 4.62 4.38 1ao7A1 TRP 51 HB2 0.02 0.05 -0.14 -0.04 3.23 3.12 1ao7A1 TRP 51 HB3 0.02 0.09 0.06 -0.04 3.23 3.35 1ao7A1 TRP 51 HD1 0.01 0.00 0.08 -0.04 7.22 7.27 1ao7A1 TRP 51 HE1 0.00 0.04 0.00 -0.04 10.20 10.20 1ao7A1 TRP 51 HE3 -0.08 0.03 -0.38 -0.04 7.59 7.12 1ao7A1 TRP 51 HZ2 -0.06 0.00 -0.12 -0.04 7.44 7.23 1ao7A1 TRP 51 HZ3 -1.04 0.00 -0.10 -0.04 7.13 5.95 1ao7A1 TRP 51 HH2 -1.07 -0.01 -0.12 -0.04 7.19 5.95 1ao7A1 ILE 52 H -0.46 0.17 -0.50 -0.55 8.25 6.91 1ao7A1 ILE 52 HA 0.10 0.19 0.60 -0.75 4.18 4.31 1ao7A1 ILE 52 HB -0.68 -0.05 0.03 -0.04 1.89 1.15 1ao7A1 ILE 52 HG12 0.23 0.01 -0.05 -0.04 1.49 1.64 1ao7A1 ILE 52 HG13 0.05 -0.03 0.06 -0.04 1.21 1.25 1ao7A1 ILE 52 HG23 0.06 0.15 0.07 -0.04 0.93 1.17 1ao7A1 ILE 52 HD13 -0.16 0.01 -0.05 -0.04 0.88 0.63 1ao7A1 GLU 53 H 0.04 0.34 -0.19 -0.55 8.60 8.25 1ao7A1 GLU 53 HA 0.27 0.02 0.35 -0.75 4.29 4.18 1ao7A1 GLU 53 HB2 0.04 0.21 0.19 -0.04 2.09 2.50 1ao7A1 GLU 53 HB3 0.04 -0.03 0.05 -0.04 1.99 2.00 1ao7A1 GLU 53 HG2 -0.07 -0.03 0.06 -0.04 2.34 2.26 1ao7A1 GLU 53 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.36 1ao7A1 GLN 54 H 0.14 0.23 -0.26 -0.55 8.47 8.04 1ao7A1 GLN 54 HA 0.14 0.08 0.54 -0.75 4.36 4.37 1ao7A1 GLN 54 HB2 0.10 -0.02 0.07 -0.04 2.15 2.26 1ao7A1 GLN 54 HB3 0.11 0.08 0.10 -0.04 2.02 2.28 1ao7A1 GLN 54 HG2 0.08 0.01 0.07 -0.04 2.40 2.51 1ao7A1 GLN 54 HG3 0.09 0.01 0.17 -0.04 2.39 2.61 1ao7A1 GLN 54 HE21 0.08 -0.03 -0.00 -0.04 6.97 6.98 1ao7A1 GLN 54 HE22 0.11 0.03 0.02 -0.04 7.69 7.82 1ao7A1 GLU 55 H 0.31 0.32 -0.66 -0.55 8.60 8.02 1ao7A1 GLU 55 HA 0.07 0.19 0.75 -0.75 4.29 4.54 1ao7A1 GLU 55 HB2 -0.02 0.20 0.10 -0.04 2.09 2.33 1ao7A1 GLU 55 HB3 -0.43 -0.12 -0.03 -0.04 1.99 1.37 1ao7A1 GLU 55 HG2 -0.04 0.05 -0.08 -0.04 2.34 2.24 1ao7A1 GLU 55 HG3 -0.75 -0.06 0.01 -0.04 2.34 1.50 1ao7A1 GLY 56 H 0.38 0.15 0.02 -0.55 8.43 8.43 1ao7A1 GLY 56 HA2 0.22 0.09 0.36 -0.51 4.01 4.17 1ao7A1 GLY 56 HA3 0.18 0.21 0.72 -0.51 4.01 4.62 1ao7A1 PRO 57 HA 0.26 0.07 0.42 -0.51 4.44 4.68 1ao7A1 PRO 57 HB2 0.12 0.06 0.03 -0.04 2.28 2.44 1ao7A1 PRO 57 HB3 0.12 0.08 0.13 -0.04 2.02 2.31 1ao7A1 PRO 57 HG2 0.12 -0.01 0.14 -0.04 2.03 2.23 1ao7A1 PRO 57 HG3 0.10 0.11 0.11 -0.04 2.03 2.31 1ao7A1 PRO 57 HD2 0.15 0.16 0.26 -0.04 3.68 4.20 1ao7A1 PRO 57 HD3 0.16 0.17 0.19 -0.04 3.65 4.13 1ao7A1 GLU 58 H 0.14 0.17 -0.13 -0.55 8.60 8.23 1ao7A1 GLU 58 HA 0.09 0.05 0.38 -0.75 4.29 4.06 1ao7A1 GLU 58 HB2 0.12 0.04 0.07 -0.04 2.09 2.29 1ao7A1 GLU 58 HB3 0.10 0.04 -0.00 -0.04 1.99 2.09 1ao7A1 GLU 58 HG2 0.07 0.00 0.04 -0.04 2.34 2.42 1ao7A1 GLU 58 HG3 0.08 -0.02 0.04 -0.04 2.34 2.40 1ao7A1 TYR 59 H 0.20 0.37 -0.35 -0.55 8.29 7.95 1ao7A1 TYR 59 HA -0.10 0.05 0.41 -0.75 4.56 4.16 1ao7A1 TYR 59 HB2 -0.06 0.10 -0.00 -0.04 3.06 3.05 1ao7A1 TYR 59 HB3 -0.48 0.08 -0.02 -0.04 2.98 2.52 1ao7A1 TYR 59 HD2 -1.15 0.01 -0.12 -0.04 7.15 5.84 1ao7A1 TYR 59 HE2 -0.72 -0.00 -0.08 -0.04 6.85 6.00 1ao7A1 TRP 60 H 0.21 0.41 -0.02 -0.55 7.97 8.02 1ao7A1 TRP 60 HA 0.02 0.03 0.40 -0.75 4.62 4.32 1ao7A1 TRP 60 HB2 0.10 0.03 0.08 -0.04 3.23 3.40 1ao7A1 TRP 60 HB3 0.08 0.05 0.07 -0.04 3.23 3.38 1ao7A1 TRP 60 HD1 0.15 -0.01 -0.17 -0.04 7.22 7.15 1ao7A1 TRP 60 HE1 0.12 -0.01 0.04 -0.04 10.20 10.31 1ao7A1 TRP 60 HE3 0.09 -0.00 -0.09 -0.04 7.59 7.55 1ao7A1 TRP 60 HZ2 0.06 0.12 -0.20 -0.04 7.44 7.38 1ao7A1 TRP 60 HZ3 0.09 -0.05 -0.44 -0.04 7.13 6.68 1ao7A1 TRP 60 HH2 0.07 -0.01 -0.17 -0.04 7.19 7.04 1ao7A1 ASP 61 H 0.17 0.52 -0.19 -0.55 8.40 8.36 1ao7A1 ASP 61 HA 0.11 0.06 0.46 -0.75 4.63 4.50 1ao7A1 ASP 61 HB2 0.08 0.07 0.13 -0.04 2.71 2.95 1ao7A1 ASP 61 HB3 0.06 -0.03 0.04 -0.04 2.70 2.72 1ao7A1 GLY 62 H -0.03 0.42 -0.19 -0.55 8.43 8.08 1ao7A1 GLY 62 HA2 -0.05 0.02 0.39 -0.51 4.01 3.86 1ao7A1 GLY 62 HA3 -0.11 0.13 0.33 -0.51 4.01 3.84 1ao7A1 GLU 63 H -0.25 0.63 -0.05 -0.55 8.60 8.39 1ao7A1 GLU 63 HA -0.22 0.02 0.41 -0.75 4.29 3.74 1ao7A1 GLU 63 HB2 -0.24 0.07 0.08 -0.04 2.09 1.96 1ao7A1 GLU 63 HB3 -0.15 -0.07 -0.05 -0.04 1.99 1.68 1ao7A1 GLU 63 HG2 -1.24 0.21 0.03 -0.04 2.34 1.30 1ao7A1 GLU 63 HG3 -0.94 -0.03 -0.07 -0.04 2.34 1.25 1ao7A1 THR 64 H 0.04 0.52 -0.26 -0.55 8.28 8.03 1ao7A1 THR 64 HA 0.07 -0.06 0.47 -0.75 4.39 4.11 1ao7A1 THR 64 HB 0.08 0.16 0.24 -0.04 4.32 4.76 1ao7A1 THR 64 HG23 0.10 0.00 -0.03 -0.04 1.22 1.25 1ao7A1 ARG 65 H -0.01 0.54 -0.09 -0.55 8.46 8.35 1ao7A1 ARG 65 HA -0.02 0.03 0.39 -0.75 4.34 3.98 1ao7A1 ARG 65 HB2 -0.01 0.06 0.16 -0.04 1.90 2.06 1ao7A1 ARG 65 HB3 -0.04 0.11 0.21 -0.04 1.80 2.05 1ao7A1 ARG 65 HG2 -0.05 -0.03 -0.23 -0.04 1.67 1.33 1ao7A1 ARG 65 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 1ao7A1 ARG 65 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1ao7A1 ARG 65 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1ao7A1 LYS 66 H -0.07 0.62 -0.15 -0.55 8.42 8.27 1ao7A1 LYS 66 HA -0.03 -0.01 0.38 -0.75 4.32 3.90 1ao7A1 LYS 66 HB2 -0.10 0.12 0.13 -0.04 1.87 1.97 1ao7A1 LYS 66 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.68 1ao7A1 LYS 66 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.32 1ao7A1 LYS 66 HG3 -0.09 0.12 0.07 -0.04 1.46 1.53 1ao7A1 LYS 66 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.47 1ao7A1 LYS 66 HD3 -0.11 -0.02 -0.03 -0.04 1.68 1.48 1ao7A1 LYS 66 HE2 -0.18 0.06 -0.22 -0.04 2.99 2.61 1ao7A1 LYS 66 HE3 -0.19 -0.01 -0.07 -0.04 2.99 2.68 1ao7A1 VAL 67 H -0.09 0.49 -0.39 -0.55 8.24 7.70 1ao7A1 VAL 67 HA -0.11 0.02 0.48 -0.75 4.13 3.77 1ao7A1 VAL 67 HB -0.10 0.20 0.10 -0.04 2.12 2.27 1ao7A1 VAL 67 HG13 -0.60 0.06 -0.08 -0.04 0.97 0.31 1ao7A1 VAL 67 HG23 0.01 -0.03 -0.04 -0.04 0.95 0.84 1ao7A1 LYS 68 H -0.14 0.51 -0.18 -0.55 8.42 8.05 1ao7A1 LYS 68 HA -0.25 0.03 0.42 -0.75 4.32 3.76 1ao7A1 LYS 68 HB2 -0.07 0.18 0.19 -0.04 1.87 2.13 1ao7A1 LYS 68 HB3 -0.07 -0.06 0.05 -0.04 1.79 1.67 1ao7A1 LYS 68 HG2 -0.05 -0.04 -0.00 -0.04 1.46 1.33 1ao7A1 LYS 68 HG3 -0.12 0.09 0.02 -0.04 1.46 1.41 1ao7A1 LYS 68 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.60 1ao7A1 LYS 68 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1ao7A1 LYS 68 HE2 0.08 -0.02 0.03 -0.04 2.99 3.03 1ao7A1 LYS 68 HE3 0.12 -0.04 0.02 -0.04 2.99 3.05 1ao7A1 ALA 69 H -0.07 0.39 -0.20 -0.55 8.40 7.98 1ao7A1 ALA 69 HA -0.11 0.04 0.40 -0.75 4.34 3.91 1ao7A1 ALA 69 HB3 -0.11 0.05 0.08 -0.04 1.41 1.39 1ao7A1 HIS 70 H 0.09 0.44 -0.23 -0.55 8.41 8.17 1ao7A1 HIS 70 HA -0.22 -0.00 0.34 -0.75 4.63 3.99 1ao7A1 HIS 70 HB2 -0.06 0.15 0.07 -0.04 3.26 3.38 1ao7A1 HIS 70 HB3 -0.05 -0.06 -0.06 -0.04 3.20 2.98 1ao7A1 HIS 70 HD2 -0.49 -0.04 -0.06 -0.04 6.97 6.33 1ao7A1 HIS 70 HE1 -0.15 -0.03 -0.05 -0.04 7.75 7.48 1ao7A1 SER 71 H -0.35 0.41 -0.36 -0.55 8.46 7.61 1ao7A1 SER 71 HA -1.25 0.01 0.43 -0.75 4.49 2.93 1ao7A1 SER 71 HB2 -0.42 -0.03 0.01 -0.04 3.95 3.46 1ao7A1 SER 71 HB3 -1.00 0.01 0.04 -0.04 3.93 2.94 1ao7A1 GLN 72 H -0.19 0.56 -0.18 -0.55 8.47 8.11 1ao7A1 GLN 72 HA -0.09 0.02 0.38 -0.75 4.36 3.92 1ao7A1 GLN 72 HB2 -0.09 0.05 0.12 -0.04 2.15 2.19 1ao7A1 GLN 72 HB3 -0.11 0.13 0.19 -0.04 2.02 2.19 1ao7A1 GLN 72 HG2 -0.07 -0.00 -0.02 -0.04 2.40 2.26 1ao7A1 GLN 72 HG3 -0.07 -0.03 -0.24 -0.04 2.39 2.01 1ao7A1 GLN 72 HE21 -0.03 0.00 -0.01 -0.04 6.97 6.89 1ao7A1 GLN 72 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.55 1ao7A1 THR 73 H -0.16 0.60 -0.08 -0.55 8.28 8.09 1ao7A1 THR 73 HA -0.09 0.03 0.43 -0.75 4.39 4.00 1ao7A1 THR 73 HB -0.16 -0.01 0.06 -0.04 4.32 4.16 1ao7A1 THR 73 HG23 -0.28 0.22 0.10 -0.04 1.22 1.21 1ao7A1 HIS 74 H -0.09 0.54 -0.31 -0.55 8.41 8.00 1ao7A1 HIS 74 HA 0.10 -0.02 0.34 -0.75 4.63 4.29 1ao7A1 HIS 74 HB2 -0.07 0.19 0.16 -0.04 3.26 3.50 1ao7A1 HIS 74 HB3 0.16 -0.05 -0.09 -0.04 3.20 3.18 1ao7A1 HIS 74 HD2 0.35 0.08 -0.15 -0.04 6.97 7.21 1ao7A1 HIS 74 HE1 0.09 -0.02 -0.16 -0.04 7.75 7.61 1ao7A1 ARG 75 H 0.01 0.73 -0.08 -0.55 8.46 8.57 1ao7A1 ARG 75 HA 0.07 -0.01 0.39 -0.75 4.34 4.04 1ao7A1 ARG 75 HB2 0.00 0.07 0.11 -0.04 1.90 2.04 1ao7A1 ARG 75 HB3 -0.02 0.10 0.16 -0.04 1.80 2.00 1ao7A1 ARG 75 HG2 0.02 -0.06 -0.04 -0.04 1.67 1.54 1ao7A1 ARG 75 HG3 0.03 -0.01 0.05 -0.04 1.67 1.70 1ao7A1 ARG 75 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.14 1ao7A1 ARG 75 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 1ao7A1 VAL 76 H -0.01 0.50 -0.31 -0.55 8.24 7.87 1ao7A1 VAL 76 HA -0.02 0.05 0.50 -0.75 4.13 3.91 1ao7A1 VAL 76 HB -0.03 0.15 0.11 -0.04 2.12 2.30 1ao7A1 VAL 76 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.79 1ao7A1 VAL 76 HG23 -0.03 0.07 0.04 -0.04 0.95 0.98 1ao7A1 ASP 77 H 0.03 0.45 -0.18 -0.55 8.40 8.15 1ao7A1 ASP 77 HA -0.07 -0.02 0.48 -0.75 4.63 4.26 1ao7A1 ASP 77 HB2 0.17 0.16 0.15 -0.04 2.71 3.15 1ao7A1 ASP 77 HB3 0.08 -0.10 -0.01 -0.04 2.70 2.63 1ao7A1 LEU 78 H 0.06 0.55 -0.21 -0.55 8.37 8.22 1ao7A1 LEU 78 HA 0.06 -0.02 0.34 -0.75 4.35 3.98 1ao7A1 LEU 78 HB2 0.06 0.22 0.10 -0.04 1.64 1.98 1ao7A1 LEU 78 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.61 1ao7A1 LEU 78 HG 0.14 0.06 -0.03 -0.04 1.64 1.76 1ao7A1 LEU 78 HD13 0.11 -0.02 -0.14 -0.04 0.93 0.84 1ao7A1 LEU 78 HD23 0.17 -0.02 -0.14 -0.04 0.89 0.85 1ao7A1 GLY 79 H -0.02 0.30 -0.40 -0.55 8.43 7.76 1ao7A1 GLY 79 HA2 -0.03 0.06 0.38 -0.51 4.01 3.91 1ao7A1 GLY 79 HA3 -0.04 0.08 0.26 -0.51 4.01 3.80 1ao7A1 THR 80 H -0.13 0.41 -0.09 -0.55 8.28 7.92 1ao7A1 THR 80 HA -0.27 0.04 0.36 -0.75 4.39 3.77 1ao7A1 THR 80 HB -0.30 0.06 0.21 -0.04 4.32 4.25 1ao7A1 THR 80 HG23 -0.71 -0.03 -0.10 -0.04 1.22 0.34 1ao7A1 LEU 81 H -0.30 0.78 -0.05 -0.55 8.37 8.26 1ao7A1 LEU 81 HA -0.44 -0.04 0.36 -0.75 4.35 3.48 1ao7A1 LEU 81 HB2 -0.38 0.16 0.09 -0.04 1.64 1.46 1ao7A1 LEU 81 HB3 -0.89 -0.04 -0.03 -0.04 1.64 0.64 1ao7A1 LEU 81 HG -0.39 0.01 0.04 -0.04 1.64 1.26 1ao7A1 LEU 81 HD13 -0.44 -0.00 -0.09 -0.04 0.93 0.36 1ao7A1 LEU 81 HD23 -0.51 -0.03 -0.03 -0.04 0.89 0.28 1ao7A1 ARG 82 H -0.12 0.45 -0.31 -0.55 8.46 7.92 1ao7A1 ARG 82 HA 0.00 -0.03 0.31 -0.75 4.34 3.88 1ao7A1 ARG 82 HB2 -0.06 0.02 0.06 -0.04 1.90 1.89 1ao7A1 ARG 82 HB3 -0.04 0.16 0.07 -0.04 1.80 1.95 1ao7A1 ARG 82 HG2 -0.00 0.03 -0.24 -0.04 1.67 1.42 1ao7A1 ARG 82 HG3 -0.01 -0.16 -0.03 -0.04 1.67 1.43 1ao7A1 ARG 82 HD2 0.04 0.17 -0.32 -0.04 3.22 3.06 1ao7A1 ARG 82 HD3 0.02 -0.00 -0.09 -0.04 3.22 3.11 1ao7A1 GLY 83 H -0.15 0.33 -0.59 -0.55 8.43 7.47 1ao7A1 GLY 83 HA2 -0.02 0.05 0.55 -0.51 4.01 4.08 1ao7A1 GLY 83 HA3 -0.09 0.07 0.36 -0.51 4.01 3.84 1ao7A1 TYR 84 H -0.23 0.46 0.11 -0.55 8.29 8.08 1ao7A1 TYR 84 HA -0.16 0.00 0.32 -0.75 4.56 3.97 1ao7A1 TYR 84 HB2 -0.37 0.11 0.14 -0.04 3.06 2.90 1ao7A1 TYR 84 HB3 -0.50 -0.11 -0.01 -0.04 2.98 2.32 1ao7A1 TYR 84 HD2 -0.12 -0.02 -0.02 -0.04 7.15 6.95 1ao7A1 TYR 84 HE2 -0.09 -0.03 -0.04 -0.04 6.85 6.65 1ao7A1 TYR 85 H 0.14 0.47 -0.27 -0.55 8.29 8.09 1ao7A1 TYR 85 HA 0.07 0.10 0.78 -0.75 4.56 4.76 1ao7A1 TYR 85 HB2 0.06 0.03 -0.02 -0.04 3.06 3.10 1ao7A1 TYR 85 HB3 0.09 -0.02 0.07 -0.04 2.98 3.08 1ao7A1 TYR 85 HD2 0.04 0.19 0.01 -0.04 7.15 7.34 1ao7A1 TYR 85 HE2 0.02 -0.05 -0.02 -0.04 6.85 6.76 1ao7A1 ASN 86 H 0.08 0.37 -0.47 -0.55 8.53 7.96 1ao7A1 ASN 86 HA 0.04 0.08 0.45 -0.75 4.76 4.58 1ao7A1 ASN 86 HB2 0.04 0.02 -0.06 -0.04 2.88 2.84 1ao7A1 ASN 86 HB3 0.06 0.03 0.02 -0.04 2.79 2.87 1ao7A1 ASN 86 HD21 0.03 -0.06 0.03 -0.04 7.03 6.98 1ao7A1 ASN 86 HD22 0.03 -0.02 0.06 -0.04 7.74 7.78 1ao7A1 GLN 87 H 0.06 0.36 0.03 -0.55 8.47 8.38 1ao7A1 GLN 87 HA 0.08 0.11 0.71 -0.75 4.36 4.50 1ao7A1 GLN 87 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.13 1ao7A1 GLN 87 HB3 0.09 -0.04 0.12 -0.04 2.02 2.15 1ao7A1 GLN 87 HG2 0.09 -0.02 -0.00 -0.04 2.40 2.43 1ao7A1 GLN 87 HG3 0.13 0.11 -0.27 -0.04 2.39 2.32 1ao7A1 GLN 87 HE21 -0.06 -0.05 -0.05 -0.04 6.97 6.76 1ao7A1 GLN 87 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 1ao7A1 SER 88 H 0.08 0.07 0.16 -0.55 8.46 8.22 1ao7A1 SER 88 HA 0.04 0.20 0.71 -0.75 4.49 4.68 1ao7A1 SER 88 HB2 0.04 -0.08 0.15 -0.04 3.95 4.02 1ao7A1 SER 88 HB3 0.04 0.11 0.11 -0.04 3.93 4.15 1ao7A1 GLU 89 H 0.04 0.17 0.15 -0.55 8.60 8.42 1ao7A1 GLU 89 HA 0.05 0.18 0.45 -0.75 4.29 4.22 1ao7A1 GLU 89 HB2 0.03 0.00 0.01 -0.04 2.09 2.09 1ao7A1 GLU 89 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 1ao7A1 GLU 89 HG2 0.02 0.08 -0.01 -0.04 2.34 2.40 1ao7A1 GLU 89 HG3 0.02 -0.05 0.12 -0.04 2.34 2.39 1ao7A1 ALA 90 H 0.05 -0.07 -0.43 -0.55 8.40 7.40 1ao7A1 ALA 90 HA 0.03 0.13 0.47 -0.75 4.34 4.21 1ao7A1 ALA 90 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 1ao7A1 GLY 91 H 0.09 0.16 -0.22 -0.55 8.43 7.91 1ao7A1 GLY 91 HA2 -0.03 0.17 0.84 -0.51 4.01 4.48 1ao7A1 GLY 91 HA3 -0.02 -0.00 0.22 -0.51 4.01 3.70 1ao7A1 SER 92 H -0.12 0.11 0.17 -0.55 8.46 8.08 1ao7A1 SER 92 HA -0.01 0.10 0.58 -0.75 4.49 4.41 1ao7A1 SER 92 HB2 -0.04 0.09 0.11 -0.04 3.95 4.07 1ao7A1 SER 92 HB3 -0.09 -0.07 0.16 -0.04 3.93 3.89 1ao7A1 HIS 93 H 0.07 0.12 0.32 -0.55 8.41 8.38 1ao7A1 HIS 93 HA -0.10 0.18 0.98 -0.75 4.63 4.94 1ao7A1 HIS 93 HB2 0.08 -0.00 0.04 -0.04 3.26 3.34 1ao7A1 HIS 93 HB3 -0.04 -0.02 0.03 -0.04 3.20 3.13 1ao7A1 HIS 93 HD2 0.04 0.18 -0.20 -0.04 6.97 6.94 1ao7A1 HIS 93 HE1 -0.04 -0.02 -0.04 -0.04 7.75 7.61 1ao7A1 THR 94 H -0.09 0.13 0.27 -0.55 8.28 8.04 1ao7A1 THR 94 HA 0.03 0.49 1.30 -0.75 4.39 5.45 1ao7A1 THR 94 HB -0.07 -0.17 0.09 -0.04 4.32 4.14 1ao7A1 THR 94 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.13 1ao7A1 VAL 95 H 0.02 0.78 0.49 -0.55 8.24 8.98 1ao7A1 VAL 95 HA 0.05 0.25 1.02 -0.75 4.13 4.69 1ao7A1 VAL 95 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 1ao7A1 VAL 95 HG13 -0.10 0.02 -0.05 -0.04 0.97 0.80 1ao7A1 VAL 95 HG23 0.26 -0.01 -0.13 -0.04 0.95 1.03 1ao7A1 GLN 96 H -0.15 0.53 0.37 -0.55 8.47 8.68 1ao7A1 GLN 96 HA -0.06 0.39 1.03 -0.75 4.36 4.98 1ao7A1 GLN 96 HB2 0.00 -0.11 0.01 -0.04 2.15 2.02 1ao7A1 GLN 96 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 1ao7A1 GLN 96 HG2 -0.02 0.06 -0.01 -0.04 2.40 2.39 1ao7A1 GLN 96 HG3 -0.03 -0.14 -0.58 -0.04 2.39 1.60 1ao7A1 GLN 96 HE21 -0.00 0.02 -0.09 -0.04 6.97 6.85 1ao7A1 GLN 96 HE22 0.01 0.04 -0.08 -0.04 7.69 7.62 1ao7A1 ARG 97 H 0.14 0.54 0.43 -0.55 8.46 9.02 1ao7A1 ARG 97 HA 0.10 0.22 1.06 -0.75 4.34 4.96 1ao7A1 ARG 97 HB2 0.24 -0.01 -0.03 -0.04 1.90 2.07 1ao7A1 ARG 97 HB3 0.40 -0.05 0.05 -0.04 1.80 2.17 1ao7A1 ARG 97 HG2 0.27 0.07 -0.19 -0.04 1.67 1.78 1ao7A1 ARG 97 HG3 0.28 0.01 0.00 -0.04 1.67 1.92 1ao7A1 ARG 97 HD2 0.04 -0.03 -0.16 -0.04 3.22 3.04 1ao7A1 ARG 97 HD3 0.51 -0.01 -0.12 -0.04 3.22 3.57 1ao7A1 MET 98 H 0.10 0.71 0.41 -0.55 8.47 9.15 1ao7A1 MET 98 HA -0.04 0.34 0.89 -0.75 4.52 4.95 1ao7A1 MET 98 HB2 -0.04 0.00 -0.01 -0.04 2.15 2.06 1ao7A1 MET 98 HB3 0.01 -0.10 0.05 -0.04 2.03 1.95 1ao7A1 MET 98 HG2 -0.45 0.11 0.16 -0.04 2.63 2.41 1ao7A1 MET 98 HG3 -0.85 -0.03 -0.04 -0.04 2.56 1.61 1ao7A1 MET 98 HE3 -0.04 0.01 -0.39 -0.04 2.10 1.64 1ao7A1 TYR 99 H -0.21 0.49 0.38 -0.55 8.29 8.41 1ao7A1 TYR 99 HA 0.22 0.08 0.32 -0.75 4.56 4.43 1ao7A1 TYR 99 HB2 0.40 0.15 0.36 -0.04 3.06 3.92 1ao7A1 TYR 99 HB3 0.27 -0.03 0.22 -0.04 2.98 3.40 1ao7A1 TYR 99 HD2 0.39 0.02 -0.23 -0.04 7.15 7.29 1ao7A1 TYR 99 HE2 0.15 -0.00 -0.10 -0.04 6.85 6.86 1ao7A1 GLY 100 H 0.47 0.46 0.40 -0.55 8.43 9.22 1ao7A1 GLY 100 HA2 0.41 -0.01 0.38 -0.51 4.01 4.28 1ao7A1 GLY 100 HA3 0.23 0.29 0.80 -0.51 4.01 4.82 1ao7A1 CYS 101 H 0.23 0.47 0.44 -0.55 8.50 9.09 1ao7A1 CYS 101 HA 0.25 0.19 0.99 -0.75 4.58 5.26 1ao7A1 CYS 101 HB2 0.27 0.10 0.17 -0.04 2.97 3.47 1ao7A1 CYS 101 HB3 0.20 0.03 0.02 -0.04 2.97 3.19 1ao7A1 ASP 102 H 0.05 0.62 0.45 -0.55 8.40 8.97 1ao7A1 ASP 102 HA 0.07 0.31 1.16 -0.75 4.63 5.42 1ao7A1 ASP 102 HB2 -0.02 -0.19 0.19 -0.04 2.71 2.66 1ao7A1 ASP 102 HB3 0.02 0.11 0.07 -0.04 2.70 2.86 1ao7A1 VAL 103 H 0.02 0.53 0.27 -0.55 8.24 8.51 1ao7A1 VAL 103 HA -0.01 0.17 0.89 -0.75 4.13 4.43 1ao7A1 VAL 103 HB 0.09 -0.09 -0.37 -0.04 2.12 1.71 1ao7A1 VAL 103 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.66 1ao7A1 VAL 103 HG23 -0.11 0.05 -0.07 -0.04 0.95 0.78 1ao7A1 GLY 104 H 0.05 0.53 0.12 -0.55 8.43 8.58 1ao7A1 GLY 104 HA2 0.04 0.13 0.47 -0.51 4.01 4.15 1ao7A1 GLY 104 HA3 0.05 -0.02 0.38 -0.51 4.01 3.91 1ao7A1 SER 105 H 0.08 0.12 0.12 -0.55 8.46 8.23 1ao7A1 SER 105 HA 0.21 0.35 0.23 -0.75 4.49 4.52 1ao7A1 SER 105 HB2 0.05 0.03 -0.01 -0.04 3.95 3.98 1ao7A1 SER 105 HB3 0.06 0.16 0.06 -0.04 3.93 4.17 1ao7A1 ASP 106 H 0.11 -0.03 -0.21 -0.55 8.40 7.71 1ao7A1 ASP 106 HA -0.04 0.22 0.61 -0.75 4.63 4.67 1ao7A1 ASP 106 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 1ao7A1 ASP 106 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1ao7A1 TRP 107 H 0.42 0.40 -0.68 -0.55 7.97 7.57 1ao7A1 TRP 107 HA 0.03 0.10 0.14 -0.75 4.62 4.13 1ao7A1 TRP 107 HB2 -0.02 0.22 -0.04 -0.04 3.23 3.35 1ao7A1 TRP 107 HB3 -0.03 -0.08 0.16 -0.04 3.23 3.25 1ao7A1 TRP 107 HD1 0.06 0.15 -0.19 -0.04 7.22 7.19 1ao7A1 TRP 107 HE1 0.03 0.12 -0.03 -0.04 10.20 10.29 1ao7A1 TRP 107 HE3 -0.09 -0.04 0.01 -0.04 7.59 7.43 1ao7A1 TRP 107 HZ2 -0.17 0.05 -0.06 -0.04 7.44 7.22 1ao7A1 TRP 107 HZ3 -0.12 0.03 0.02 -0.04 7.13 7.02 1ao7A1 TRP 107 HH2 -0.14 -0.02 -0.15 -0.04 7.19 6.84 1ao7A1 ARG 108 H 0.16 -0.09 -0.37 -0.55 8.46 7.61 1ao7A1 ARG 108 HA 0.14 0.17 0.73 -0.75 4.34 4.63 1ao7A1 ARG 108 HB2 0.08 -0.11 0.01 -0.04 1.90 1.84 1ao7A1 ARG 108 HB3 0.09 0.09 0.03 -0.04 1.80 1.97 1ao7A1 ARG 108 HG2 0.08 0.05 -0.02 -0.04 1.67 1.74 1ao7A1 ARG 108 HG3 0.07 0.07 -0.12 -0.04 1.67 1.64 1ao7A1 ARG 108 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1ao7A1 ARG 108 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1ao7A1 PHE 109 H 0.22 0.14 0.16 -0.55 8.34 8.31 1ao7A1 PHE 109 HA 0.02 0.06 0.46 -0.75 4.62 4.41 1ao7A1 PHE 109 HB2 0.00 0.10 0.19 -0.04 3.15 3.41 1ao7A1 PHE 109 HB3 0.01 -0.04 0.14 -0.04 3.06 3.13 1ao7A1 PHE 109 HD2 -0.01 -0.00 -0.04 -0.04 7.28 7.19 1ao7A1 PHE 109 HE2 -0.04 0.03 -0.24 -0.04 7.38 7.10 1ao7A1 PHE 109 HZ -0.07 -0.07 -0.23 -0.04 7.32 6.90 1ao7A1 LEU 110 H -0.71 0.43 0.42 -0.55 8.37 7.97 1ao7A1 LEU 110 HA -0.34 0.17 1.00 -0.75 4.35 4.42 1ao7A1 LEU 110 HB2 -0.16 -0.01 -0.13 -0.04 1.64 1.30 1ao7A1 LEU 110 HB3 -0.22 -0.05 -0.02 -0.04 1.64 1.31 1ao7A1 LEU 110 HG -0.11 -0.01 -0.04 -0.04 1.64 1.44 1ao7A1 LEU 110 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1ao7A1 LEU 110 HD23 -0.04 -0.00 -0.22 -0.04 0.89 0.59 1ao7A1 ARG 111 H -0.53 0.33 0.39 -0.55 8.46 8.10 1ao7A1 ARG 111 HA -0.39 0.18 0.80 -0.75 4.34 4.18 1ao7A1 ARG 111 HB2 -0.17 -0.01 -0.16 -0.04 1.90 1.52 1ao7A1 ARG 111 HB3 -0.18 -0.05 0.00 -0.04 1.80 1.52 1ao7A1 ARG 111 HG2 -0.63 0.02 -0.02 -0.04 1.67 0.99 1ao7A1 ARG 111 HG3 -0.22 0.06 0.12 -0.04 1.67 1.60 1ao7A1 ARG 111 HD2 0.18 -0.02 -0.07 -0.04 3.22 3.27 1ao7A1 ARG 111 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1ao7A1 GLY 112 H -0.18 0.27 0.20 -0.55 8.43 8.18 1ao7A1 GLY 112 HA2 0.11 0.24 1.08 -0.51 4.01 4.93 1ao7A1 GLY 112 HA3 0.18 0.02 0.30 -0.51 4.01 4.00 1ao7A1 TYR 113 H 0.28 0.61 0.36 -0.55 8.29 8.99 1ao7A1 TYR 113 HA 0.17 0.20 0.99 -0.75 4.56 5.17 1ao7A1 TYR 113 HB2 0.16 -0.07 -0.07 -0.04 3.06 3.04 1ao7A1 TYR 113 HB3 0.14 -0.02 -0.08 -0.04 2.98 2.98 1ao7A1 TYR 113 HD2 0.10 0.02 -0.23 -0.04 7.15 7.00 1ao7A1 TYR 113 HE2 0.04 0.01 -0.17 -0.04 6.85 6.68 1ao7A1 HIS 114 H 0.38 0.19 0.07 -0.55 8.41 8.50 1ao7A1 HIS 114 HA 0.42 0.31 0.84 -0.75 4.63 5.46 1ao7A1 HIS 114 HB2 0.27 0.09 0.02 -0.04 3.26 3.61 1ao7A1 HIS 114 HB3 0.31 -0.11 0.16 -0.04 3.20 3.51 1ao7A1 HIS 114 HD2 0.12 -0.00 0.02 -0.04 6.97 7.06 1ao7A1 HIS 114 HE1 0.53 -0.02 -0.14 -0.04 7.75 8.08 1ao7A1 GLN 115 H 0.14 0.66 0.40 -0.55 8.47 9.12 1ao7A1 GLN 115 HA 0.36 0.17 1.21 -0.75 4.36 5.35 1ao7A1 GLN 115 HB2 0.16 0.00 0.09 -0.04 2.15 2.36 1ao7A1 GLN 115 HB3 0.20 0.01 -0.08 -0.04 2.02 2.11 1ao7A1 GLN 115 HG2 0.18 0.01 -0.01 -0.04 2.40 2.55 1ao7A1 GLN 115 HG3 0.26 0.02 0.07 -0.04 2.39 2.70 1ao7A1 GLN 115 HE21 0.27 0.02 -0.06 -0.04 6.97 7.16 1ao7A1 GLN 115 HE22 0.20 0.02 -0.03 -0.04 7.69 7.84 1ao7A1 TYR 116 H 0.39 0.33 0.37 -0.55 8.29 8.83 1ao7A1 TYR 116 HA 0.23 0.24 1.10 -0.75 4.56 5.38 1ao7A1 TYR 116 HB2 0.42 -0.00 -0.09 -0.04 3.06 3.34 1ao7A1 TYR 116 HB3 0.33 -0.06 0.24 -0.04 2.98 3.45 1ao7A1 TYR 116 HD2 0.31 -0.07 -0.15 -0.04 7.15 7.19 1ao7A1 TYR 116 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 1ao7A1 ALA 117 H -0.14 0.77 0.46 -0.55 8.40 8.94 1ao7A1 ALA 117 HA 0.28 0.12 1.06 -0.75 4.34 5.05 1ao7A1 ALA 117 HB3 0.09 -0.01 -0.20 -0.04 1.41 1.25 1ao7A1 TYR 118 H 0.24 0.69 0.24 -0.55 8.29 8.91 1ao7A1 TYR 118 HA -0.00 0.27 0.97 -0.75 4.56 5.04 1ao7A1 TYR 118 HB2 -0.02 -0.01 -0.03 -0.04 3.06 2.95 1ao7A1 TYR 118 HB3 0.09 -0.01 0.10 -0.04 2.98 3.12 1ao7A1 TYR 118 HD2 -0.08 0.02 0.00 -0.04 7.15 7.05 1ao7A1 TYR 118 HE2 -0.29 0.01 -0.08 -0.04 6.85 6.44 1ao7A1 ASP 119 H -0.26 0.69 0.32 -0.55 8.40 8.61 1ao7A1 ASP 119 HA -0.20 -0.02 0.41 -0.75 4.63 4.06 1ao7A1 ASP 119 HB2 -0.43 0.08 -0.17 -0.04 2.71 2.15 1ao7A1 ASP 119 HB3 -0.19 0.04 0.28 -0.04 2.70 2.79 1ao7A1 GLY 120 H -0.04 0.03 -0.28 -0.55 8.43 7.59 1ao7A1 GLY 120 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 1ao7A1 GLY 120 HA3 -0.03 0.18 0.56 -0.51 4.01 4.21 1ao7A1 LYS 121 H 0.05 0.32 -0.29 -0.55 8.42 7.94 1ao7A1 LYS 121 HA 0.06 0.16 0.73 -0.75 4.32 4.51 1ao7A1 LYS 121 HB2 0.07 -0.03 0.13 -0.04 1.87 2.00 1ao7A1 LYS 121 HB3 0.04 0.08 -0.07 -0.04 1.79 1.79 1ao7A1 LYS 121 HG2 0.04 0.07 -0.08 -0.04 1.46 1.45 1ao7A1 LYS 121 HG3 0.10 0.05 -0.07 -0.04 1.46 1.50 1ao7A1 LYS 121 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.67 1ao7A1 LYS 121 HD3 0.02 0.02 -0.05 -0.04 1.68 1.62 1ao7A1 LYS 121 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 1ao7A1 LYS 121 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1ao7A1 ASP 122 H 0.10 0.14 0.12 -0.55 8.40 8.21 1ao7A1 ASP 122 HA 0.20 0.09 0.55 -0.75 4.63 4.71 1ao7A1 ASP 122 HB2 0.11 0.03 0.07 -0.04 2.71 2.88 1ao7A1 ASP 122 HB3 0.15 -0.01 -0.03 -0.04 2.70 2.77 1ao7A1 TYR 123 H 0.36 0.51 0.46 -0.55 8.29 9.07 1ao7A1 TYR 123 HA 0.14 0.13 0.89 -0.75 4.56 4.97 1ao7A1 TYR 123 HB2 0.29 0.02 -0.01 -0.04 3.06 3.32 1ao7A1 TYR 123 HB3 0.38 0.04 0.02 -0.04 2.98 3.38 1ao7A1 TYR 123 HD2 0.02 0.05 -0.06 -0.04 7.15 7.13 1ao7A1 TYR 123 HE2 -0.15 -0.00 -0.09 -0.04 6.85 6.57 1ao7A1 ILE 124 H 0.36 0.35 0.33 -0.55 8.25 8.74 1ao7A1 ILE 124 HA 0.05 0.31 0.87 -0.75 4.18 4.65 1ao7A1 ILE 124 HB -0.38 0.02 -0.13 -0.04 1.89 1.36 1ao7A1 ILE 124 HG12 0.14 -0.01 -0.25 -0.04 1.49 1.32 1ao7A1 ILE 124 HG13 0.02 0.10 -0.08 -0.04 1.21 1.21 1ao7A1 ILE 124 HG23 -0.13 -0.01 -0.05 -0.04 0.93 0.69 1ao7A1 ILE 124 HD13 -0.75 0.01 -0.15 -0.04 0.88 -0.06 1ao7A1 ALA 125 H 0.28 0.52 0.36 -0.55 8.40 9.00 1ao7A1 ALA 125 HA 0.52 0.23 1.09 -0.75 4.34 5.42 1ao7A1 ALA 125 HB3 0.25 0.01 0.08 -0.04 1.41 1.71 1ao7A1 LEU 126 H 0.50 0.56 0.36 -0.55 8.37 9.24 1ao7A1 LEU 126 HA -0.29 0.10 0.73 -0.75 4.35 4.15 1ao7A1 LEU 126 HB2 -0.09 -0.01 0.15 -0.04 1.64 1.65 1ao7A1 LEU 126 HB3 0.11 -0.04 0.16 -0.04 1.64 1.83 1ao7A1 LEU 126 HG -0.27 0.11 0.01 -0.04 1.64 1.45 1ao7A1 LEU 126 HD13 -1.24 0.05 -0.11 -0.04 0.93 -0.42 1ao7A1 LEU 126 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.67 1ao7A1 LYS 127 H -0.18 0.70 0.36 -0.55 8.42 8.74 1ao7A1 LYS 127 HA 0.03 0.18 0.64 -0.75 4.32 4.42 1ao7A1 LYS 127 HB2 -0.07 -0.16 0.10 -0.04 1.87 1.70 1ao7A1 LYS 127 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 1ao7A1 LYS 127 HG2 0.06 0.08 -0.22 -0.04 1.46 1.34 1ao7A1 LYS 127 HG3 0.02 -0.07 -0.43 -0.04 1.46 0.94 1ao7A1 LYS 127 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 1ao7A1 LYS 127 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1ao7A1 LYS 127 HE2 0.07 -0.01 -0.16 -0.04 2.99 2.85 1ao7A1 LYS 127 HE3 0.06 0.05 -0.12 -0.04 2.99 2.93 1ao7A1 GLU 128 H 0.01 0.18 0.17 -0.55 8.60 8.40 1ao7A1 GLU 128 HA -0.04 0.18 0.35 -0.75 4.29 4.02 1ao7A1 GLU 128 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 1ao7A1 GLU 128 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.96 1ao7A1 GLU 128 HG2 -0.08 0.03 0.13 -0.04 2.34 2.38 1ao7A1 GLU 128 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 1ao7A1 ASP 129 H -0.03 -0.03 -0.38 -0.55 8.40 7.40 1ao7A1 ASP 129 HA -0.01 0.21 0.59 -0.75 4.63 4.67 1ao7A1 ASP 129 HB2 -0.03 0.08 0.09 -0.04 2.71 2.82 1ao7A1 ASP 129 HB3 -0.02 0.03 0.05 -0.04 2.70 2.72 1ao7A1 LEU 130 H -0.08 0.58 -0.23 -0.55 8.37 8.09 1ao7A1 LEU 130 HA -0.17 0.05 0.26 -0.75 4.35 3.74 1ao7A1 LEU 130 HB2 -0.07 0.19 0.06 -0.04 1.64 1.78 1ao7A1 LEU 130 HB3 -0.09 -0.09 0.17 -0.04 1.64 1.58 1ao7A1 LEU 130 HG 0.01 0.14 -0.30 -0.04 1.64 1.44 1ao7A1 LEU 130 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.76 1ao7A1 LEU 130 HD23 -0.02 0.04 -0.10 -0.04 0.89 0.77 1ao7A1 ARG 131 H -0.15 -0.20 -0.21 -0.55 8.46 7.35 1ao7A1 ARG 131 HA -0.15 0.19 0.77 -0.75 4.34 4.39 1ao7A1 ARG 131 HB2 -0.06 -0.06 -0.09 -0.04 1.90 1.64 1ao7A1 ARG 131 HB3 -0.05 -0.01 0.04 -0.04 1.80 1.74 1ao7A1 ARG 131 HG2 -0.06 0.07 -0.20 -0.04 1.67 1.43 1ao7A1 ARG 131 HG3 -0.06 0.36 -0.35 -0.04 1.67 1.57 1ao7A1 ARG 131 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 1ao7A1 ARG 131 HD3 -0.03 -0.06 -0.04 -0.04 3.22 3.05 1ao7A1 SER 132 H -0.22 -0.11 0.15 -0.55 8.46 7.73 1ao7A1 SER 132 HA -0.12 0.27 0.95 -0.75 4.49 4.83 1ao7A1 SER 132 HB2 -0.04 0.04 -0.12 -0.04 3.95 3.78 1ao7A1 SER 132 HB3 -0.05 -0.10 0.03 -0.04 3.93 3.77 1ao7A1 TRP 133 H 0.17 0.25 0.21 -0.55 7.97 8.05 1ao7A1 TRP 133 HA 0.10 0.23 0.99 -0.75 4.62 5.19 1ao7A1 TRP 133 HB2 0.05 0.00 0.02 -0.04 3.23 3.27 1ao7A1 TRP 133 HB3 0.06 0.02 -0.12 -0.04 3.23 3.14 1ao7A1 TRP 133 HD1 0.12 0.05 -0.06 -0.04 7.22 7.29 1ao7A1 TRP 133 HE1 0.15 -0.05 -0.18 -0.04 10.20 10.08 1ao7A1 TRP 133 HE3 0.24 0.04 -0.45 -0.04 7.59 7.37 1ao7A1 TRP 133 HZ2 -0.04 -0.11 -0.24 -0.04 7.44 7.01 1ao7A1 TRP 133 HZ3 0.42 0.05 -0.11 -0.04 7.13 7.46 1ao7A1 TRP 133 HH2 -0.20 0.03 -0.13 -0.04 7.19 6.85 1ao7A1 THR 134 H 0.34 0.68 0.30 -0.55 8.28 9.05 1ao7A1 THR 134 HA 0.11 0.15 0.85 -0.75 4.39 4.75 1ao7A1 THR 134 HB 0.15 -0.08 0.17 -0.04 4.32 4.52 1ao7A1 THR 134 HG23 0.07 0.02 -0.12 -0.04 1.22 1.16 1ao7A1 ALA 135 H 0.02 0.20 0.13 -0.55 8.40 8.21 1ao7A1 ALA 135 HA -0.11 0.18 0.95 -0.75 4.34 4.61 1ao7A1 ALA 135 HB3 -0.17 -0.01 -0.10 -0.04 1.41 1.08 1ao7A1 ALA 136 H -0.15 0.63 0.29 -0.55 8.40 8.62 1ao7A1 ALA 136 HA -0.00 0.12 0.50 -0.75 4.34 4.21 1ao7A1 ALA 136 HB3 0.03 -0.03 0.01 -0.04 1.41 1.38 1ao7A1 ASP 137 H -0.15 0.13 -0.02 -0.55 8.40 7.82 1ao7A1 ASP 137 HA -0.03 0.20 0.39 -0.75 4.63 4.44 1ao7A1 ASP 137 HB2 0.03 -0.06 0.23 -0.04 2.71 2.88 1ao7A1 ASP 137 HB3 0.05 0.32 -0.01 -0.04 2.70 3.02 1ao7A1 MET 138 H -0.05 0.25 0.16 -0.55 8.47 8.29 1ao7A1 MET 138 HA -0.13 0.11 0.41 -0.75 4.52 4.15 1ao7A1 MET 138 HB2 -0.08 0.02 0.16 -0.04 2.15 2.20 1ao7A1 MET 138 HB3 -0.11 0.06 0.06 -0.04 2.03 2.00 1ao7A1 MET 138 HG2 -0.06 0.03 0.05 -0.04 2.63 2.62 1ao7A1 MET 138 HG3 -0.05 -0.04 0.09 -0.04 2.56 2.52 1ao7A1 MET 138 HE3 -0.01 0.01 0.03 -0.04 2.10 2.08 1ao7A1 ALA 139 H -0.16 0.13 -0.11 -0.55 8.40 7.71 1ao7A1 ALA 139 HA -0.44 0.14 0.45 -0.75 4.34 3.74 1ao7A1 ALA 139 HB3 -0.40 0.05 0.03 -0.04 1.41 1.04 1ao7A1 ALA 140 H -0.30 0.09 -0.27 -0.55 8.40 7.37 1ao7A1 ALA 140 HA -0.86 0.06 0.41 -0.75 4.34 3.20 1ao7A1 ALA 140 HB3 -0.72 -0.00 0.16 -0.04 1.41 0.80 1ao7A1 GLN 141 H -0.34 0.32 -0.62 -0.55 8.47 7.28 1ao7A1 GLN 141 HA -0.38 0.02 0.48 -0.75 4.36 3.72 1ao7A1 GLN 141 HB2 -0.28 0.37 0.17 -0.04 2.15 2.37 1ao7A1 GLN 141 HB3 -0.41 -0.03 -0.02 -0.04 2.02 1.52 1ao7A1 GLN 141 HG2 -0.19 0.11 -0.03 -0.04 2.40 2.25 1ao7A1 GLN 141 HG3 -0.14 -0.01 0.00 -0.04 2.39 2.20 1ao7A1 GLN 141 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 1ao7A1 GLN 141 HE22 -0.09 0.05 -0.05 -0.04 7.69 7.56 1ao7A1 THR 142 H -0.43 0.37 -0.15 -0.55 8.28 7.52 1ao7A1 THR 142 HA -0.30 0.05 0.49 -0.75 4.39 3.87 1ao7A1 THR 142 HB -0.65 0.17 0.22 -0.04 4.32 4.02 1ao7A1 THR 142 HG23 -0.28 -0.01 -0.09 -0.04 1.22 0.81 1ao7A1 THR 143 H -0.42 0.27 -0.20 -0.55 8.28 7.38 1ao7A1 THR 143 HA -0.43 0.04 0.28 -0.75 4.39 3.53 1ao7A1 THR 143 HB -0.62 0.15 0.06 -0.04 4.32 3.87 1ao7A1 THR 143 HG23 -1.55 -0.01 -0.14 -0.04 1.22 -0.52 1ao7A1 LYS 144 H -0.50 0.37 -0.35 -0.55 8.42 7.38 1ao7A1 LYS 144 HA -0.53 -0.02 0.31 -0.75 4.32 3.33 1ao7A1 LYS 144 HB2 -0.31 0.07 0.10 -0.04 1.87 1.69 1ao7A1 LYS 144 HB3 -0.35 0.16 0.17 -0.04 1.79 1.72 1ao7A1 LYS 144 HG2 0.10 -0.02 -0.12 -0.04 1.46 1.38 1ao7A1 LYS 144 HG3 0.10 -0.08 -0.09 -0.04 1.46 1.35 1ao7A1 LYS 144 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.51 1ao7A1 LYS 144 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1ao7A1 LYS 144 HE2 0.14 0.13 -0.06 -0.04 2.99 3.15 1ao7A1 LYS 144 HE3 0.07 -0.02 0.05 -0.04 2.99 3.05 1ao7A1 HIS 145 H -0.34 0.60 -0.08 -0.55 8.41 8.05 1ao7A1 HIS 145 HA -0.02 0.02 0.49 -0.75 4.63 4.36 1ao7A1 HIS 145 HB2 -0.10 0.11 0.21 -0.04 3.26 3.45 1ao7A1 HIS 145 HB3 -0.05 -0.03 0.06 -0.04 3.20 3.14 1ao7A1 HIS 145 HD2 -0.08 -0.01 0.01 -0.04 6.97 6.84 1ao7A1 HIS 145 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 1ao7A1 LYS 146 H -0.08 0.60 -0.07 -0.55 8.42 8.32 1ao7A1 LYS 146 HA 0.02 0.01 0.32 -0.75 4.32 3.92 1ao7A1 LYS 146 HB2 -0.04 0.03 0.08 -0.04 1.87 1.89 1ao7A1 LYS 146 HB3 -0.13 0.10 0.13 -0.04 1.79 1.85 1ao7A1 LYS 146 HG2 0.17 -0.02 -0.19 -0.04 1.46 1.39 1ao7A1 LYS 146 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 1ao7A1 LYS 146 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 1ao7A1 LYS 146 HD3 0.12 -0.01 -0.06 -0.04 1.68 1.68 1ao7A1 LYS 146 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1ao7A1 LYS 146 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 1ao7A1 TRP 147 H -0.02 0.57 -0.27 -0.55 7.97 7.70 1ao7A1 TRP 147 HA -0.16 0.05 0.47 -0.75 4.62 4.23 1ao7A1 TRP 147 HB2 -0.66 0.12 0.05 -0.04 3.23 2.70 1ao7A1 TRP 147 HB3 -0.44 -0.16 -0.05 -0.04 3.23 2.55 1ao7A1 TRP 147 HD1 -0.20 -0.04 -0.28 -0.04 7.22 6.66 1ao7A1 TRP 147 HE1 -0.20 0.01 -0.07 -0.04 10.20 9.89 1ao7A1 TRP 147 HE3 -2.40 -0.03 -0.14 -0.04 7.59 4.97 1ao7A1 TRP 147 HZ2 -0.28 0.01 -0.08 -0.04 7.44 7.05 1ao7A1 TRP 147 HZ3 -0.42 0.00 -0.14 -0.04 7.13 6.52 1ao7A1 TRP 147 HH2 -0.17 0.01 -0.10 -0.04 7.19 6.89 1ao7A1 GLU 148 H 0.13 0.52 -0.16 -0.55 8.60 8.54 1ao7A1 GLU 148 HA 0.29 -0.05 0.60 -0.75 4.29 4.38 1ao7A1 GLU 148 HB2 0.14 0.12 0.29 -0.04 2.09 2.61 1ao7A1 GLU 148 HB3 0.15 -0.03 0.11 -0.04 1.99 2.18 1ao7A1 GLU 148 HG2 0.41 -0.08 0.08 -0.04 2.34 2.71 1ao7A1 GLU 148 HG3 0.30 0.25 0.12 -0.04 2.34 2.97 1ao7A1 ALA 149 H 0.04 0.62 -0.05 -0.55 8.40 8.46 1ao7A1 ALA 149 HA -0.10 0.04 0.33 -0.75 4.34 3.86 1ao7A1 ALA 149 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1ao7A1 ALA 150 H -0.06 0.22 -0.33 -0.55 8.40 7.69 1ao7A1 ALA 150 HA -0.23 0.12 0.56 -0.75 4.34 4.04 1ao7A1 ALA 150 HB3 -0.08 -0.02 0.11 -0.04 1.41 1.38 1ao7A1 HIS 151 H -0.20 0.35 -0.55 -0.55 8.41 7.46 1ao7A1 HIS 151 HA 0.07 0.03 0.32 -0.75 4.63 4.29 1ao7A1 HIS 151 HB2 -0.01 0.14 0.07 -0.04 3.26 3.41 1ao7A1 HIS 151 HB3 0.00 -0.11 0.18 -0.04 3.20 3.23 1ao7A1 HIS 151 HD2 -0.01 -0.03 -0.08 -0.04 6.97 6.80 1ao7A1 HIS 151 HE1 0.02 -0.06 0.04 -0.04 7.75 7.70 1ao7A1 VAL 152 H 0.09 0.46 -0.04 -0.55 8.24 8.20 1ao7A1 VAL 152 HA -0.09 0.15 0.36 -0.75 4.13 3.79 1ao7A1 VAL 152 HB 0.04 -0.01 0.02 -0.04 2.12 2.13 1ao7A1 VAL 152 HG13 -0.49 -0.01 -0.15 -0.04 0.97 0.28 1ao7A1 VAL 152 HG23 -0.58 0.03 -0.06 -0.04 0.95 0.30 1ao7A1 ALA 153 H 0.35 0.20 -0.04 -0.55 8.40 8.37 1ao7A1 ALA 153 HA -0.09 0.03 0.43 -0.75 4.34 3.97 1ao7A1 ALA 153 HB3 -0.27 0.05 -0.11 -0.04 1.41 1.03 1ao7A1 GLU 154 H 0.06 0.11 -0.40 -0.55 8.60 7.81 1ao7A1 GLU 154 HA -0.03 0.09 0.37 -0.75 4.29 3.97 1ao7A1 GLU 154 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 1ao7A1 GLU 154 HB3 0.03 0.27 0.10 -0.04 1.99 2.35 1ao7A1 GLU 154 HG2 -0.03 -0.01 -0.14 -0.04 2.34 2.13 1ao7A1 GLU 154 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.29 1ao7A1 GLN 155 H -0.01 0.24 -0.30 -0.55 8.47 7.85 1ao7A1 GLN 155 HA -0.03 0.04 0.41 -0.75 4.36 4.03 1ao7A1 GLN 155 HB2 -0.06 0.13 0.19 -0.04 2.15 2.37 1ao7A1 GLN 155 HB3 -0.11 0.00 0.02 -0.04 2.02 1.89 1ao7A1 GLN 155 HG2 -0.09 0.03 0.02 -0.04 2.40 2.31 1ao7A1 GLN 155 HG3 -0.09 -0.05 0.01 -0.04 2.39 2.21 1ao7A1 GLN 155 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1ao7A1 GLN 155 HE22 -0.03 0.11 0.02 -0.04 7.69 7.75 1ao7A1 LEU 156 H -0.06 0.49 -0.03 -0.55 8.37 8.23 1ao7A1 LEU 156 HA 0.01 -0.00 0.49 -0.75 4.35 4.09 1ao7A1 LEU 156 HB2 -0.08 0.07 0.18 -0.04 1.64 1.77 1ao7A1 LEU 156 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 1ao7A1 LEU 156 HG -0.18 0.03 0.02 -0.04 1.64 1.47 1ao7A1 LEU 156 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.58 1ao7A1 LEU 156 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 1ao7A1 ARG 157 H -0.06 0.68 -0.05 -0.55 8.46 8.48 1ao7A1 ARG 157 HA -0.07 -0.04 0.33 -0.75 4.34 3.80 1ao7A1 ARG 157 HB2 -0.09 0.23 0.21 -0.04 1.90 2.21 1ao7A1 ARG 157 HB3 -0.06 0.10 0.16 -0.04 1.80 1.96 1ao7A1 ARG 157 HG2 -0.08 -0.03 -0.19 -0.04 1.67 1.32 1ao7A1 ARG 157 HG3 -0.12 -0.08 -0.01 -0.04 1.67 1.42 1ao7A1 ARG 157 HD2 -0.06 -0.06 -0.03 -0.04 3.22 3.02 1ao7A1 ARG 157 HD3 -0.07 0.05 -0.00 -0.04 3.22 3.16 1ao7A1 ALA 158 H -0.03 0.37 -0.34 -0.55 8.40 7.86 1ao7A1 ALA 158 HA -0.05 0.02 0.38 -0.75 4.34 3.93 1ao7A1 ALA 158 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 1ao7A1 TYR 159 H 0.11 0.46 -0.13 -0.55 8.29 8.17 1ao7A1 TYR 159 HA -0.00 -0.10 0.47 -0.75 4.56 4.18 1ao7A1 TYR 159 HB2 -0.05 0.01 0.13 -0.04 3.06 3.11 1ao7A1 TYR 159 HB3 -0.06 0.15 0.28 -0.04 2.98 3.31 1ao7A1 TYR 159 HD2 -0.02 0.01 0.00 -0.04 7.15 7.10 1ao7A1 TYR 159 HE2 0.09 0.01 -0.10 -0.04 6.85 6.81 1ao7A1 LEU 160 H 0.03 0.82 0.11 -0.55 8.37 8.78 1ao7A1 LEU 160 HA -0.23 -0.04 0.35 -0.75 4.35 3.67 1ao7A1 LEU 160 HB2 -0.01 0.07 -0.02 -0.04 1.64 1.64 1ao7A1 LEU 160 HB3 0.11 -0.04 0.08 -0.04 1.64 1.75 1ao7A1 LEU 160 HG 0.22 0.07 0.07 -0.04 1.64 1.95 1ao7A1 LEU 160 HD13 0.15 -0.03 -0.17 -0.04 0.93 0.83 1ao7A1 LEU 160 HD23 0.28 0.04 0.10 -0.04 0.89 1.27 1ao7A1 GLU 161 H -0.24 0.46 -0.33 -0.55 8.60 7.95 1ao7A1 GLU 161 HA -1.13 0.08 0.73 -0.75 4.29 3.22 1ao7A1 GLU 161 HB2 -0.32 0.15 0.06 -0.04 2.09 1.95 1ao7A1 GLU 161 HB3 -0.55 -0.06 0.05 -0.04 1.99 1.39 1ao7A1 GLU 161 HG2 -1.34 -0.04 -0.07 -0.04 2.34 0.84 1ao7A1 GLU 161 HG3 -0.43 0.00 -0.01 -0.04 2.34 1.86 1ao7A1 GLY 162 H -0.15 0.29 -0.20 -0.55 8.43 7.82 1ao7A1 GLY 162 HA2 -0.05 0.21 0.97 -0.51 4.01 4.63 1ao7A1 GLY 162 HA3 -0.04 0.04 0.42 -0.51 4.01 3.91 1ao7A1 THR 163 H 0.03 0.23 0.21 -0.55 8.28 8.20 1ao7A1 THR 163 HA 0.22 0.02 0.38 -0.75 4.39 4.25 1ao7A1 THR 163 HB 0.16 0.03 0.23 -0.04 4.32 4.69 1ao7A1 THR 163 HG23 0.23 0.00 -0.19 -0.04 1.22 1.22 1ao7A1 CYS 164 H -0.30 0.65 -0.18 -0.55 8.50 8.12 1ao7A1 CYS 164 HA 0.01 -0.02 0.30 -0.75 4.58 4.12 1ao7A1 CYS 164 HB2 -0.81 -0.03 -0.10 -0.04 2.97 1.99 1ao7A1 CYS 164 HB3 -0.16 0.16 0.03 -0.04 2.97 2.96 1ao7A1 VAL 165 H 0.00 0.33 -0.26 -0.55 8.24 7.76 1ao7A1 VAL 165 HA 0.04 0.01 0.39 -0.75 4.13 3.82 1ao7A1 VAL 165 HB 0.09 0.02 0.01 -0.04 2.12 2.20 1ao7A1 VAL 165 HG13 0.23 -0.01 -0.06 -0.04 0.97 1.09 1ao7A1 VAL 165 HG23 0.04 0.05 -0.04 -0.04 0.95 0.95 1ao7A1 GLU 166 H 0.04 0.57 -0.18 -0.55 8.60 8.49 1ao7A1 GLU 166 HA -0.05 0.06 0.43 -0.75 4.29 3.98 1ao7A1 GLU 166 HB2 0.08 0.08 0.11 -0.04 2.09 2.32 1ao7A1 GLU 166 HB3 -0.15 -0.04 -0.05 -0.04 1.99 1.71 1ao7A1 GLU 166 HG2 -0.03 -0.00 -0.02 -0.04 2.34 2.24 1ao7A1 GLU 166 HG3 0.00 0.07 -0.08 -0.04 2.34 2.28 1ao7A1 TRP 167 H 0.22 0.72 -0.04 -0.55 7.97 8.33 1ao7A1 TRP 167 HA -0.27 0.04 0.47 -0.75 4.62 4.10 1ao7A1 TRP 167 HB2 -0.04 0.14 0.09 -0.04 3.23 3.38 1ao7A1 TRP 167 HB3 -0.35 -0.05 -0.06 -0.04 3.23 2.73 1ao7A1 TRP 167 HD1 0.02 0.14 0.06 -0.04 7.22 7.40 1ao7A1 TRP 167 HE1 0.05 -0.02 -0.02 -0.04 10.20 10.17 1ao7A1 TRP 167 HE3 -0.25 -0.02 -0.01 -0.04 7.59 7.27 1ao7A1 TRP 167 HZ2 0.10 -0.01 -0.03 -0.04 7.44 7.46 1ao7A1 TRP 167 HZ3 0.08 0.02 -0.03 -0.04 7.13 7.16 1ao7A1 TRP 167 HH2 0.19 0.01 -0.02 -0.04 7.19 7.32 1ao7A1 LEU 168 H 0.01 0.49 -0.18 -0.55 8.37 8.15 1ao7A1 LEU 168 HA -0.02 -0.00 0.44 -0.75 4.35 4.01 1ao7A1 LEU 168 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 1ao7A1 LEU 168 HB3 -0.06 0.09 0.18 -0.04 1.64 1.81 1ao7A1 LEU 168 HG -0.33 0.03 -0.23 -0.04 1.64 1.07 1ao7A1 LEU 168 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.76 1ao7A1 LEU 168 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.64 1ao7A1 ARG 169 H -0.16 0.57 -0.16 -0.55 8.46 8.16 1ao7A1 ARG 169 HA -0.54 0.00 0.26 -0.75 4.34 3.31 1ao7A1 ARG 169 HB2 -0.05 0.16 0.12 -0.04 1.90 2.09 1ao7A1 ARG 169 HB3 0.18 -0.06 0.02 -0.04 1.80 1.90 1ao7A1 ARG 169 HG2 0.17 -0.05 0.07 -0.04 1.67 1.82 1ao7A1 ARG 169 HG3 -0.02 0.27 0.17 -0.04 1.67 2.04 1ao7A1 ARG 169 HD2 0.07 -0.06 0.03 -0.04 3.22 3.23 1ao7A1 ARG 169 HD3 0.27 -0.06 0.02 -0.04 3.22 3.42 1ao7A1 ARG 170 H -0.29 0.26 -0.54 -0.55 8.46 7.34 1ao7A1 ARG 170 HA -0.16 0.01 0.44 -0.75 4.34 3.89 1ao7A1 ARG 170 HB2 -0.50 0.03 0.12 -0.04 1.90 1.51 1ao7A1 ARG 170 HB3 -0.54 0.19 0.19 -0.04 1.80 1.60 1ao7A1 ARG 170 HG2 -0.10 -0.02 -0.22 -0.04 1.67 1.29 1ao7A1 ARG 170 HG3 -0.25 -0.03 0.04 -0.04 1.67 1.39 1ao7A1 ARG 170 HD2 -1.06 -0.02 -0.00 -0.04 3.22 2.10 1ao7A1 ARG 170 HD3 -0.62 0.00 -0.01 -0.04 3.22 2.55 1ao7A1 TYR 171 H -0.34 0.58 -0.08 -0.55 8.29 7.90 1ao7A1 TYR 171 HA -0.20 -0.02 0.37 -0.75 4.56 3.96 1ao7A1 TYR 171 HB2 -0.28 0.16 0.16 -0.04 3.06 3.06 1ao7A1 TYR 171 HB3 -0.63 -0.11 -0.03 -0.04 2.98 2.17 1ao7A1 TYR 171 HD2 0.04 -0.02 -0.08 -0.04 7.15 7.05 1ao7A1 TYR 171 HE2 0.37 -0.03 -0.09 -0.04 6.85 7.06 1ao7A1 LEU 172 H -0.32 0.70 -0.09 -0.55 8.37 8.12 1ao7A1 LEU 172 HA -0.41 -0.03 0.26 -0.75 4.35 3.42 1ao7A1 LEU 172 HB2 -0.82 0.10 0.09 -0.04 1.64 0.97 1ao7A1 LEU 172 HB3 -0.71 0.01 -0.05 -0.04 1.64 0.84 1ao7A1 LEU 172 HG -0.64 0.06 -0.14 -0.04 1.64 0.88 1ao7A1 LEU 172 HD13 -2.05 -0.00 -0.10 -0.04 0.93 -1.27 1ao7A1 LEU 172 HD23 -0.56 -0.01 -0.07 -0.04 0.89 0.21 1ao7A1 GLU 173 H -0.07 0.52 -0.25 -0.55 8.60 8.26 1ao7A1 GLU 173 HA 0.07 0.02 0.38 -0.75 4.29 4.00 1ao7A1 GLU 173 HB2 0.01 0.16 0.19 -0.04 2.09 2.41 1ao7A1 GLU 173 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.90 1ao7A1 GLU 173 HG2 0.31 0.02 0.04 -0.04 2.34 2.66 1ao7A1 GLU 173 HG3 0.08 -0.02 0.03 -0.04 2.34 2.39 1ao7A1 ASN 174 H -0.09 0.56 -0.05 -0.55 8.53 8.41 1ao7A1 ASN 174 HA 0.00 0.02 0.47 -0.75 4.76 4.50 1ao7A1 ASN 174 HB2 0.06 0.06 0.15 -0.04 2.88 3.11 1ao7A1 ASN 174 HB3 0.18 -0.03 0.06 -0.04 2.79 2.96 1ao7A1 ASN 174 HD21 0.07 -0.03 0.01 -0.04 7.03 7.04 1ao7A1 ASN 174 HD22 0.16 0.05 0.02 -0.04 7.74 7.94 1ao7A1 GLY 175 H -0.46 0.72 -0.33 -0.55 8.43 7.82 1ao7A1 GLY 175 HA2 -0.37 0.06 0.78 -0.51 4.01 3.97 1ao7A1 GLY 175 HA3 -1.28 -0.03 0.33 -0.51 4.01 2.51 1ao7A1 LYS 176 H -0.11 0.45 -0.54 -0.55 8.42 7.66 1ao7A1 LYS 176 HA -0.02 0.11 0.38 -0.75 4.32 4.03 1ao7A1 LYS 176 HB2 -0.01 0.44 0.25 -0.04 1.87 2.51 1ao7A1 LYS 176 HB3 -0.00 -0.16 0.14 -0.04 1.79 1.72 1ao7A1 LYS 176 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 1ao7A1 LYS 176 HG3 0.04 0.01 0.07 -0.04 1.46 1.54 1ao7A1 LYS 176 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1ao7A1 LYS 176 HD3 0.01 0.07 0.09 -0.04 1.68 1.81 1ao7A1 LYS 176 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1ao7A1 LYS 176 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1ao7A1 GLU 177 H -0.01 0.10 -0.16 -0.55 8.60 7.99 1ao7A1 GLU 177 HA 0.02 0.08 0.24 -0.75 4.29 3.88 1ao7A1 GLU 177 HB2 0.04 -0.05 0.06 -0.04 2.09 2.09 1ao7A1 GLU 177 HB3 0.03 0.02 -0.00 -0.04 1.99 2.00 1ao7A1 GLU 177 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1ao7A1 GLU 177 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1ao7A1 THR 178 H -0.02 0.08 -0.18 -0.55 8.28 7.61 1ao7A1 THR 178 HA -0.00 0.12 0.61 -0.75 4.39 4.36 1ao7A1 THR 178 HB 0.04 -0.00 0.16 -0.04 4.32 4.48 1ao7A1 THR 178 HG23 0.13 -0.01 -0.03 -0.04 1.22 1.27 1ao7A1 LEU 179 H -0.12 0.70 0.14 -0.55 8.37 8.55 1ao7A1 LEU 179 HA 0.13 0.08 0.73 -0.75 4.35 4.54 1ao7A1 LEU 179 HB2 -0.17 0.11 -0.04 -0.04 1.64 1.49 1ao7A1 LEU 179 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 1ao7A1 LEU 179 HG -0.54 0.08 0.13 -0.04 1.64 1.27 1ao7A1 LEU 179 HD13 -0.88 -0.01 -0.14 -0.04 0.93 -0.14 1ao7A1 LEU 179 HD23 0.22 -0.06 -0.14 -0.04 0.89 0.87 1ao7A1 GLN 180 H 0.03 0.41 0.05 -0.55 8.47 8.42 1ao7A1 GLN 180 HA 0.26 0.12 0.64 -0.75 4.36 4.63 1ao7A1 GLN 180 HB2 0.10 0.14 0.12 -0.04 2.15 2.46 1ao7A1 GLN 180 HB3 0.17 -0.04 0.14 -0.04 2.02 2.25 1ao7A1 GLN 180 HG2 0.26 0.03 -0.01 -0.04 2.40 2.64 1ao7A1 GLN 180 HG3 0.05 -0.06 -0.05 -0.04 2.39 2.28 1ao7A1 GLN 180 HE21 0.20 -0.05 -0.04 -0.04 6.97 7.04 1ao7A1 GLN 180 HE22 0.41 0.04 -0.01 -0.04 7.69 8.09 1ao7A1 ARG 181 H 0.13 0.01 -0.82 -0.55 8.46 7.22 1ao7A1 ARG 181 HA 0.11 0.01 0.43 -0.75 4.34 4.14 1ao7A1 ARG 181 HB2 0.06 0.16 0.08 -0.04 1.90 2.15 1ao7A1 ARG 181 HB3 0.06 0.19 -0.07 -0.04 1.80 1.94 1ao7A1 ARG 181 HG2 0.19 -0.01 -0.49 -0.04 1.67 1.32 1ao7A1 ARG 181 HG3 0.09 -0.06 -0.04 -0.04 1.67 1.62 1ao7A1 ARG 181 HD2 0.03 -0.08 -0.09 -0.04 3.22 3.04 1ao7A1 ARG 181 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 1ao7A1 THR 182 H 0.15 0.19 0.09 -0.55 8.28 8.16 1ao7A1 THR 182 HA 0.28 0.19 0.68 -0.75 4.39 4.79 1ao7A1 THR 182 HB 0.11 0.11 -0.13 -0.04 4.32 4.37 1ao7A1 THR 182 HG23 0.10 -0.01 0.03 -0.04 1.22 1.30 1ao7A1 ASP 183 H 0.36 0.60 0.29 -0.55 8.40 9.10 1ao7A1 ASP 183 HA 0.16 0.15 1.11 -0.75 4.63 5.30 1ao7A1 ASP 183 HB2 0.27 -0.20 0.19 -0.04 2.71 2.92 1ao7A1 ASP 183 HB3 0.15 0.21 0.10 -0.04 2.70 3.12 1ao7A1 ALA 184 H 0.12 0.14 0.19 -0.55 8.40 8.31 1ao7A1 ALA 184 HA 0.14 0.00 0.51 -0.75 4.34 4.24 1ao7A1 ALA 184 HB3 0.09 0.09 0.10 -0.04 1.41 1.64 1ao7A1 PRO 185 HA 0.16 0.24 0.40 -0.51 4.44 4.74 1ao7A1 PRO 185 HB2 0.04 -0.07 -0.10 -0.04 2.28 2.12 1ao7A1 PRO 185 HB3 -0.11 0.02 -0.05 -0.04 2.02 1.84 1ao7A1 PRO 185 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.02 1ao7A1 PRO 185 HG3 -0.20 0.00 -0.06 -0.04 2.03 1.73 1ao7A1 PRO 185 HD2 0.00 0.07 0.10 -0.04 3.68 3.81 1ao7A1 PRO 185 HD3 -0.56 0.18 0.11 -0.04 3.65 3.33 1ao7A1 LYS 186 H 0.15 0.72 0.27 -0.55 8.42 9.01 1ao7A1 LYS 186 HA 0.09 0.08 0.62 -0.75 4.32 4.36 1ao7A1 LYS 186 HB2 0.12 -0.03 0.20 -0.04 1.87 2.11 1ao7A1 LYS 186 HB3 0.08 -0.01 0.10 -0.04 1.79 1.91 1ao7A1 LYS 186 HG2 0.06 -0.01 0.03 -0.04 1.46 1.50 1ao7A1 LYS 186 HG3 0.08 0.13 0.05 -0.04 1.46 1.68 1ao7A1 LYS 186 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 1ao7A1 LYS 186 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1ao7A1 LYS 186 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1ao7A1 LYS 186 HE3 0.05 0.09 0.03 -0.04 2.99 3.12 1ao7A1 THR 187 H 0.10 0.28 0.17 -0.55 8.28 8.29 1ao7A1 THR 187 HA 0.19 0.54 0.90 -0.75 4.39 5.26 1ao7A1 THR 187 HB 0.06 -0.07 -0.06 -0.04 4.32 4.20 1ao7A1 THR 187 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 1ao7A1 HIS 188 H 0.05 0.42 0.40 -0.55 8.41 8.74 1ao7A1 HIS 188 HA 0.08 0.02 0.49 -0.75 4.63 4.48 1ao7A1 HIS 188 HB2 0.05 -0.04 0.16 -0.04 3.26 3.39 1ao7A1 HIS 188 HB3 0.05 0.17 -0.15 -0.04 3.20 3.23 1ao7A1 HIS 188 HD2 0.09 0.20 -0.13 -0.04 6.97 7.09 1ao7A1 HIS 188 HE1 -0.62 -0.05 -0.15 -0.04 7.75 6.89 1ao7A1 MET 189 H 0.16 0.14 0.19 -0.55 8.47 8.41 1ao7A1 MET 189 HA 0.00 0.41 1.13 -0.75 4.52 5.31 1ao7A1 MET 189 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 1ao7A1 MET 189 HB3 -0.20 -0.08 0.06 -0.04 2.03 1.77 1ao7A1 MET 189 HG2 -0.00 0.04 -0.10 -0.04 2.63 2.52 1ao7A1 MET 189 HG3 0.04 -0.06 -0.24 -0.04 2.56 2.26 1ao7A1 MET 189 HE3 0.28 -0.02 -0.43 -0.04 2.10 1.88 1ao7A1 THR 190 H -0.10 0.26 0.30 -0.55 8.28 8.19 1ao7A1 THR 190 HA -0.04 0.09 0.61 -0.75 4.39 4.29 1ao7A1 THR 190 HB 0.01 -0.01 -0.10 -0.04 4.32 4.17 1ao7A1 THR 190 HG23 -0.00 0.06 0.02 -0.04 1.22 1.26 1ao7A1 HIS 191 H 0.05 0.22 0.14 -0.55 8.41 8.27 1ao7A1 HIS 191 HA -0.20 0.38 1.19 -0.75 4.63 5.24 1ao7A1 HIS 191 HB2 -0.48 -0.01 -0.09 -0.04 3.26 2.64 1ao7A1 HIS 191 HB3 0.12 0.00 0.15 -0.04 3.20 3.43 1ao7A1 HIS 191 HD2 -0.02 0.00 -0.17 -0.04 6.97 6.74 1ao7A1 HIS 191 HE1 0.03 0.01 -0.06 -0.04 7.75 7.68 1ao7A1 HIS 192 H -0.23 0.67 0.28 -0.55 8.41 8.58 1ao7A1 HIS 192 HA -0.20 0.33 1.59 -0.75 4.63 5.59 1ao7A1 HIS 192 HB2 -0.11 -0.02 -0.08 -0.04 3.26 3.01 1ao7A1 HIS 192 HB3 -0.14 -0.03 0.06 -0.04 3.20 3.05 1ao7A1 HIS 192 HD2 -0.03 0.01 0.10 -0.04 6.97 7.01 1ao7A1 HIS 192 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.67 1ao7A1 ALA 193 H -0.60 0.21 0.08 -0.55 8.40 7.54 1ao7A1 ALA 193 HA -0.32 0.02 0.64 -0.75 4.34 3.93 1ao7A1 ALA 193 HB3 -0.11 0.02 0.06 -0.04 1.41 1.34 1ao7A1 VAL 194 H -0.18 0.57 0.47 -0.55 8.24 8.55 1ao7A1 VAL 194 HA -0.08 0.13 0.74 -0.75 4.13 4.16 1ao7A1 VAL 194 HB -0.13 -0.01 0.21 -0.04 2.12 2.14 1ao7A1 VAL 194 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.80 1ao7A1 VAL 194 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.80 1ao7A1 SER 195 H -0.10 0.33 0.33 -0.55 8.46 8.47 1ao7A1 SER 195 HA -0.01 0.22 0.56 -0.75 4.49 4.51 1ao7A1 SER 195 HB2 0.10 -0.05 0.18 -0.04 3.95 4.14 1ao7A1 SER 195 HB3 0.00 0.19 -0.20 -0.04 3.93 3.88 1ao7A1 ASP 196 H 0.09 0.21 0.15 -0.55 8.40 8.31 1ao7A1 ASP 196 HA 0.04 0.12 0.43 -0.75 4.63 4.47 1ao7A1 ASP 196 HB2 0.05 0.05 0.09 -0.04 2.71 2.85 1ao7A1 ASP 196 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 1ao7A1 HIS 197 H 0.20 -0.01 -0.33 -0.55 8.41 7.72 1ao7A1 HIS 197 HA -0.01 0.24 0.98 -0.75 4.63 5.09 1ao7A1 HIS 197 HB2 -0.01 0.04 0.17 -0.04 3.26 3.42 1ao7A1 HIS 197 HB3 -0.01 0.03 -0.12 -0.04 3.20 3.06 1ao7A1 HIS 197 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.93 1ao7A1 HIS 197 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 1ao7A1 GLU 198 H -0.14 0.24 -0.16 -0.55 8.60 7.99 1ao7A1 GLU 198 HA -0.17 0.16 0.73 -0.75 4.29 4.25 1ao7A1 GLU 198 HB2 -0.37 -0.12 -0.02 -0.04 2.09 1.55 1ao7A1 GLU 198 HB3 -0.19 0.05 -0.00 -0.04 1.99 1.81 1ao7A1 GLU 198 HG2 -0.18 0.04 0.01 -0.04 2.34 2.17 1ao7A1 GLU 198 HG3 -0.36 0.29 -0.04 -0.04 2.34 2.18 1ao7A1 ALA 199 H -0.12 0.42 0.10 -0.55 8.40 8.26 1ao7A1 ALA 199 HA -0.21 0.17 1.02 -0.75 4.34 4.56 1ao7A1 ALA 199 HB3 0.04 0.05 -0.04 -0.04 1.41 1.41 1ao7A1 THR 200 H -0.34 0.29 0.10 -0.55 8.28 7.78 1ao7A1 THR 200 HA -0.19 0.31 1.14 -0.75 4.39 4.90 1ao7A1 THR 200 HB -0.14 0.01 0.16 -0.04 4.32 4.31 1ao7A1 THR 200 HG23 -0.11 0.00 -0.24 -0.04 1.22 0.83 1ao7A1 LEU 201 H -0.25 0.40 0.31 -0.55 8.37 8.29 1ao7A1 LEU 201 HA -0.22 0.28 1.01 -0.75 4.35 4.67 1ao7A1 LEU 201 HB2 -0.49 -0.05 0.15 -0.04 1.64 1.22 1ao7A1 LEU 201 HB3 -0.15 0.04 -0.00 -0.04 1.64 1.48 1ao7A1 LEU 201 HG -0.27 -0.07 -0.11 -0.04 1.64 1.14 1ao7A1 LEU 201 HD13 -0.35 -0.01 -0.03 -0.04 0.93 0.50 1ao7A1 LEU 201 HD23 -0.57 0.01 -0.12 -0.04 0.89 0.16 1ao7A1 ARG 202 H -0.05 0.57 0.34 -0.55 8.46 8.77 1ao7A1 ARG 202 HA 0.09 0.32 1.24 -0.75 4.34 5.24 1ao7A1 ARG 202 HB2 -0.24 -0.05 -0.18 -0.04 1.90 1.39 1ao7A1 ARG 202 HB3 0.03 -0.04 0.05 -0.04 1.80 1.80 1ao7A1 ARG 202 HG2 -1.27 0.03 -0.21 -0.04 1.67 0.18 1ao7A1 ARG 202 HG3 -0.55 0.11 -0.16 -0.04 1.67 1.02 1ao7A1 ARG 202 HD2 -4.00 -0.01 -0.18 -0.04 3.22 -1.01 1ao7A1 ARG 202 HD3 -1.09 -0.03 -0.19 -0.04 3.22 1.87 1ao7A1 CYS 203 H 0.05 0.67 0.36 -0.55 8.50 9.03 1ao7A1 CYS 203 HA -0.12 0.07 0.64 -0.75 4.58 4.42 1ao7A1 CYS 203 HB2 -0.83 0.01 0.10 -0.04 2.97 2.21 1ao7A1 CYS 203 HB3 -0.37 -0.11 0.11 -0.04 2.97 2.56 1ao7A1 TRP 204 H -0.01 0.39 0.33 -0.55 7.97 8.13 1ao7A1 TRP 204 HA 0.05 0.19 1.13 -0.75 4.62 5.23 1ao7A1 TRP 204 HB2 -0.96 0.16 0.11 -0.04 3.23 2.49 1ao7A1 TRP 204 HB3 -0.14 0.00 -0.11 -0.04 3.23 2.94 1ao7A1 TRP 204 HD1 -0.33 0.21 -0.28 -0.04 7.22 6.77 1ao7A1 TRP 204 HE1 -0.38 -0.07 -0.17 -0.04 10.20 9.54 1ao7A1 TRP 204 HE3 0.20 0.06 -0.15 -0.04 7.59 7.67 1ao7A1 TRP 204 HZ2 -0.42 -0.03 -0.12 -0.04 7.44 6.83 1ao7A1 TRP 204 HZ3 0.29 -0.01 -0.13 -0.04 7.13 7.23 1ao7A1 TRP 204 HH2 0.26 -0.02 -0.10 -0.04 7.19 7.29 1ao7A1 ALA 205 H 0.21 0.71 0.31 -0.55 8.40 9.09 1ao7A1 ALA 205 HA 0.19 0.11 0.65 -0.75 4.34 4.54 1ao7A1 ALA 205 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.37 1ao7A1 LEU 206 H 0.30 0.26 0.04 -0.55 8.37 8.42 1ao7A1 LEU 206 HA 0.21 0.15 0.93 -0.75 4.35 4.89 1ao7A1 LEU 206 HB2 0.20 0.10 0.02 -0.04 1.64 1.92 1ao7A1 LEU 206 HB3 0.15 -0.05 0.05 -0.04 1.64 1.75 1ao7A1 LEU 206 HG 0.51 -0.04 -0.59 -0.04 1.64 1.48 1ao7A1 LEU 206 HD13 0.12 0.01 -0.10 -0.04 0.93 0.92 1ao7A1 LEU 206 HD23 0.50 0.02 -0.03 -0.04 0.89 1.34 1ao7A1 SER 207 H -0.02 0.17 0.12 -0.55 8.46 8.18 1ao7A1 SER 207 HA -0.04 -0.06 0.29 -0.75 4.49 3.93 1ao7A1 SER 207 HB2 0.07 0.03 -0.31 -0.04 3.95 3.70 1ao7A1 SER 207 HB3 0.06 0.07 0.26 -0.04 3.93 4.27 1ao7A1 PHE 208 H -0.41 0.31 -0.10 -0.55 8.34 7.59 1ao7A1 PHE 208 HA 0.02 0.30 0.73 -0.75 4.62 4.91 1ao7A1 PHE 208 HB2 -0.75 0.16 -0.04 -0.04 3.15 2.48 1ao7A1 PHE 208 HB3 -0.27 -0.09 -0.22 -0.04 3.06 2.43 1ao7A1 PHE 208 HD2 0.04 0.12 -0.35 -0.04 7.28 7.05 1ao7A1 PHE 208 HE2 0.03 0.05 -0.21 -0.04 7.38 7.21 1ao7A1 PHE 208 HZ 0.04 -0.04 -0.32 -0.04 7.32 6.95 1ao7A1 TYR 209 H 0.41 0.52 0.26 -0.55 8.29 8.92 1ao7A1 TYR 209 HA 0.38 -0.06 0.46 -0.75 4.56 4.59 1ao7A1 TYR 209 HB2 0.19 0.07 -0.05 -0.04 3.06 3.23 1ao7A1 TYR 209 HB3 0.18 -0.06 0.03 -0.04 2.98 3.08 1ao7A1 TYR 209 HD2 0.28 0.04 -0.10 -0.04 7.15 7.32 1ao7A1 TYR 209 HE2 0.20 0.06 0.02 -0.04 6.85 7.09 1ao7A1 PRO 210 HA -0.99 0.09 0.33 -0.51 4.44 3.37 1ao7A1 PRO 210 HB2 -0.33 -0.15 0.10 -0.04 2.28 1.86 1ao7A1 PRO 210 HB3 -0.67 0.10 0.13 -0.04 2.02 1.54 1ao7A1 PRO 210 HG2 -0.23 -0.03 -0.02 -0.04 2.03 1.72 1ao7A1 PRO 210 HG3 -0.25 0.11 0.09 -0.04 2.03 1.93 1ao7A1 PRO 210 HD2 -0.15 0.10 0.48 -0.04 3.68 4.07 1ao7A1 PRO 210 HD3 -0.22 0.26 0.19 -0.04 3.65 3.83 1ao7A1 ALA 211 H -0.41 0.11 0.05 -0.55 8.40 7.60 1ao7A1 ALA 211 HA 0.08 0.15 0.30 -0.75 4.34 4.12 1ao7A1 ALA 211 HB3 -1.10 0.00 -0.02 -0.04 1.41 0.25 1ao7A1 GLU 212 H -0.15 -0.02 -0.33 -0.55 8.60 7.56 1ao7A1 GLU 212 HA -0.10 0.00 0.38 -0.75 4.29 3.82 1ao7A1 GLU 212 HB2 -0.13 -0.01 0.04 -0.04 2.09 1.94 1ao7A1 GLU 212 HB3 -0.18 -0.00 0.04 -0.04 1.99 1.81 1ao7A1 GLU 212 HG2 -0.14 0.00 -0.08 -0.04 2.34 2.08 1ao7A1 GLU 212 HG3 -0.13 0.03 -0.33 -0.04 2.34 1.87 1ao7A1 ILE 213 H -0.08 0.25 0.27 -0.55 8.25 8.13 1ao7A1 ILE 213 HA -0.09 0.22 0.41 -0.75 4.18 3.95 1ao7A1 ILE 213 HB -0.33 0.16 -0.23 -0.04 1.89 1.44 1ao7A1 ILE 213 HG12 -0.23 -0.14 -0.09 -0.04 1.49 0.98 1ao7A1 ILE 213 HG13 -0.18 0.44 0.19 -0.04 1.21 1.62 1ao7A1 ILE 213 HG23 -0.20 -0.02 -0.20 -0.04 0.93 0.47 1ao7A1 ILE 213 HD13 -0.81 -0.04 -0.13 -0.04 0.88 -0.14 1ao7A1 THR 214 H -0.11 0.46 0.21 -0.55 8.28 8.29 1ao7A1 THR 214 HA -0.08 0.14 0.75 -0.75 4.39 4.44 1ao7A1 THR 214 HB -0.06 -0.03 0.07 -0.04 4.32 4.26 1ao7A1 THR 214 HG23 -0.04 0.00 -0.12 -0.04 1.22 1.02 1ao7A1 LEU 215 H -0.09 0.20 0.08 -0.55 8.37 8.01 1ao7A1 LEU 215 HA -0.13 0.35 1.07 -0.75 4.35 4.88 1ao7A1 LEU 215 HB2 -0.13 -0.00 0.01 -0.04 1.64 1.48 1ao7A1 LEU 215 HB3 -0.23 -0.03 -0.11 -0.04 1.64 1.24 1ao7A1 LEU 215 HG -0.14 0.00 -0.20 -0.04 1.64 1.25 1ao7A1 LEU 215 HD13 -0.15 -0.01 -0.24 -0.04 0.93 0.48 1ao7A1 LEU 215 HD23 -0.16 0.02 -0.11 -0.04 0.89 0.60 1ao7A1 THR 216 H -0.12 0.64 0.29 -0.55 8.28 8.54 1ao7A1 THR 216 HA -0.01 0.15 0.96 -0.75 4.39 4.74 1ao7A1 THR 216 HB 0.13 0.00 0.02 -0.04 4.32 4.43 1ao7A1 THR 216 HG23 0.11 -0.00 -0.17 -0.04 1.22 1.11 1ao7A1 TRP 217 H 0.18 0.15 0.13 -0.55 7.97 7.89 1ao7A1 TRP 217 HA -0.05 0.21 0.86 -0.75 4.62 4.89 1ao7A1 TRP 217 HB2 0.02 -0.03 -0.02 -0.04 3.23 3.16 1ao7A1 TRP 217 HB3 0.04 -0.02 -0.17 -0.04 3.23 3.04 1ao7A1 TRP 217 HD1 0.03 0.00 -0.29 -0.04 7.22 6.92 1ao7A1 TRP 217 HE1 -0.01 0.17 -0.25 -0.04 10.20 10.07 1ao7A1 TRP 217 HE3 -0.00 0.18 -0.12 -0.04 7.59 7.61 1ao7A1 TRP 217 HZ2 -0.09 -0.03 -0.33 -0.04 7.44 6.95 1ao7A1 TRP 217 HZ3 0.04 0.02 -0.59 -0.04 7.13 6.57 1ao7A1 TRP 217 HH2 -0.06 0.01 -0.20 -0.04 7.19 6.90 1ao7A1 GLN 218 H 0.25 0.78 0.32 -0.55 8.47 9.28 1ao7A1 GLN 218 HA 0.04 0.28 0.90 -0.75 4.36 4.82 1ao7A1 GLN 218 HB2 0.23 0.00 -0.32 -0.04 2.15 2.02 1ao7A1 GLN 218 HB3 0.19 -0.05 -0.10 -0.04 2.02 2.02 1ao7A1 GLN 218 HG2 0.08 -0.28 -0.32 -0.04 2.40 1.84 1ao7A1 GLN 218 HG3 0.09 0.10 -0.14 -0.04 2.39 2.39 1ao7A1 GLN 218 HE21 0.02 0.04 -0.12 -0.04 6.97 6.88 1ao7A1 GLN 218 HE22 0.06 -0.08 -0.15 -0.04 7.69 7.48 1ao7A1 ARG 219 H -0.15 0.28 0.16 -0.55 8.46 8.19 1ao7A1 ARG 219 HA -0.15 0.31 1.01 -0.75 4.34 4.76 1ao7A1 ARG 219 HB2 -1.06 -0.02 0.00 -0.04 1.90 0.78 1ao7A1 ARG 219 HB3 -0.30 -0.08 0.22 -0.04 1.80 1.60 1ao7A1 ARG 219 HG2 -0.07 0.14 -0.16 -0.04 1.67 1.55 1ao7A1 ARG 219 HG3 -0.14 -0.01 -0.35 -0.04 1.67 1.13 1ao7A1 ARG 219 HD2 0.06 0.02 -0.04 -0.04 3.22 3.22 1ao7A1 ARG 219 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.05 1ao7A1 ASP 220 H 0.04 0.33 -0.05 -0.55 8.40 8.16 1ao7A1 ASP 220 HA 0.07 0.06 0.25 -0.75 4.63 4.26 1ao7A1 ASP 220 HB2 0.01 0.08 -0.22 -0.04 2.71 2.54 1ao7A1 ASP 220 HB3 0.03 -0.00 0.19 -0.04 2.70 2.87 1ao7A1 GLY 221 H 0.04 -0.05 -0.55 -0.55 8.43 7.32 1ao7A1 GLY 221 HA2 0.03 0.01 0.23 -0.51 4.01 3.78 1ao7A1 GLY 221 HA3 0.02 0.23 0.75 -0.51 4.01 4.50 1ao7A1 GLU 222 H -0.03 0.41 -0.17 -0.55 8.60 8.25 1ao7A1 GLU 222 HA -0.02 0.11 0.45 -0.75 4.29 4.08 1ao7A1 GLU 222 HB2 -0.17 -0.29 0.22 -0.04 2.09 1.81 1ao7A1 GLU 222 HB3 -0.09 0.04 -0.05 -0.04 1.99 1.84 1ao7A1 GLU 222 HG2 -0.05 0.18 0.07 -0.04 2.34 2.50 1ao7A1 GLU 222 HG3 -0.09 -0.00 0.05 -0.04 2.34 2.26 1ao7A1 ASP 223 H -0.00 0.21 0.16 -0.55 8.40 8.21 1ao7A1 ASP 223 HA 0.03 0.11 0.52 -0.75 4.63 4.54 1ao7A1 ASP 223 HB2 0.01 0.01 0.24 -0.04 2.71 2.93 1ao7A1 ASP 223 HB3 0.02 -0.02 0.15 -0.04 2.70 2.81 1ao7A1 GLN 224 H 0.02 0.55 0.21 -0.55 8.47 8.71 1ao7A1 GLN 224 HA 0.02 0.13 0.50 -0.75 4.36 4.26 1ao7A1 GLN 224 HB2 0.03 0.09 -0.19 -0.04 2.15 2.04 1ao7A1 GLN 224 HB3 0.05 -0.00 -0.11 -0.04 2.02 1.92 1ao7A1 GLN 224 HG2 -0.17 -0.08 -0.20 -0.04 2.40 1.91 1ao7A1 GLN 224 HG3 -0.55 -0.01 -0.14 -0.04 2.39 1.65 1ao7A1 GLN 224 HE21 0.06 0.04 -0.05 -0.04 6.97 6.98 1ao7A1 GLN 224 HE22 -0.07 -0.04 -0.09 -0.04 7.69 7.44 1ao7A1 THR 225 H 0.11 0.30 0.03 -0.55 8.28 8.18 1ao7A1 THR 225 HA 0.18 0.02 0.31 -0.75 4.39 4.15 1ao7A1 THR 225 HB 0.07 0.05 0.01 -0.04 4.32 4.41 1ao7A1 THR 225 HG23 0.06 0.04 0.10 -0.04 1.22 1.37 1ao7A1 GLN 226 H 0.05 0.16 -0.74 -0.55 8.47 7.39 1ao7A1 GLN 226 HA 0.03 0.06 0.41 -0.75 4.36 4.11 1ao7A1 GLN 226 HB2 0.03 0.11 0.07 -0.04 2.15 2.32 1ao7A1 GLN 226 HB3 0.02 0.02 -0.06 -0.04 2.02 1.97 1ao7A1 GLN 226 HG2 0.02 -0.01 0.07 -0.04 2.40 2.44 1ao7A1 GLN 226 HG3 0.02 -0.02 0.04 -0.04 2.39 2.38 1ao7A1 GLN 226 HE21 0.01 -0.02 0.04 -0.04 6.97 6.96 1ao7A1 GLN 226 HE22 0.02 0.03 0.15 -0.04 7.69 7.85 1ao7A1 ASP 227 H 0.05 0.62 -0.24 -0.55 8.40 8.29 1ao7A1 ASP 227 HA 0.03 0.17 0.79 -0.75 4.63 4.87 1ao7A1 ASP 227 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 1ao7A1 ASP 227 HB3 0.02 -0.05 0.22 -0.04 2.70 2.85 1ao7A1 THR 228 H 0.08 0.42 -0.22 -0.55 8.28 8.00 1ao7A1 THR 228 HA 0.11 0.18 0.91 -0.75 4.39 4.84 1ao7A1 THR 228 HB 0.17 0.09 0.07 -0.04 4.32 4.62 1ao7A1 THR 228 HG23 0.42 -0.00 -0.28 -0.04 1.22 1.31 1ao7A1 GLU 229 H 0.17 0.69 0.35 -0.55 8.60 9.27 1ao7A1 GLU 229 HA 0.05 0.14 0.82 -0.75 4.29 4.55 1ao7A1 GLU 229 HB2 0.11 0.01 0.07 -0.04 2.09 2.24 1ao7A1 GLU 229 HB3 0.25 -0.02 0.22 -0.04 1.99 2.40 1ao7A1 GLU 229 HG2 0.20 -0.03 -0.05 -0.04 2.34 2.42 1ao7A1 GLU 229 HG3 0.05 -0.02 -0.26 -0.04 2.34 2.07 1ao7A1 LEU 230 H -0.05 0.27 0.20 -0.55 8.37 8.25 1ao7A1 LEU 230 HA -0.18 0.27 1.09 -0.75 4.35 4.77 1ao7A1 LEU 230 HB2 -0.07 -0.00 0.10 -0.04 1.64 1.63 1ao7A1 LEU 230 HB3 -0.14 0.06 -0.05 -0.04 1.64 1.48 1ao7A1 LEU 230 HG -0.02 -0.03 -0.04 -0.04 1.64 1.50 1ao7A1 LEU 230 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.71 1ao7A1 LEU 230 HD23 -0.08 0.04 -0.01 -0.04 0.89 0.80 1ao7A1 VAL 231 H -0.72 0.41 0.26 -0.55 8.24 7.64 1ao7A1 VAL 231 HA -0.36 0.12 0.79 -0.75 4.13 3.91 1ao7A1 VAL 231 HB -0.49 0.06 0.08 -0.04 2.12 1.72 1ao7A1 VAL 231 HG13 -1.11 -0.00 -0.07 -0.04 0.97 -0.25 1ao7A1 VAL 231 HG23 -1.16 0.06 0.06 -0.04 0.95 -0.13 1ao7A1 GLU 232 H -0.19 0.08 0.15 -0.55 8.60 8.09 1ao7A1 GLU 232 HA -0.11 0.02 0.44 -0.75 4.29 3.88 1ao7A1 GLU 232 HB2 -0.10 -0.05 0.12 -0.04 2.09 2.02 1ao7A1 GLU 232 HB3 -0.07 0.12 -0.07 -0.04 1.99 1.93 1ao7A1 GLU 232 HG2 -0.08 0.01 0.06 -0.04 2.34 2.29 1ao7A1 GLU 232 HG3 -0.09 -0.02 0.08 -0.04 2.34 2.27 1ao7A1 THR 233 H -0.06 0.06 0.18 -0.55 8.28 7.91 1ao7A1 THR 233 HA 0.03 0.11 0.45 -0.75 4.39 4.21 1ao7A1 THR 233 HB -0.01 -0.07 0.12 -0.04 4.32 4.32 1ao7A1 THR 233 HG23 0.20 0.01 -0.19 -0.04 1.22 1.20 1ao7A1 ARG 234 H 0.06 0.62 0.44 -0.55 8.46 9.02 1ao7A1 ARG 234 HA 0.07 0.18 0.92 -0.75 4.34 4.76 1ao7A1 ARG 234 HB2 0.02 0.04 0.10 -0.04 1.90 2.02 1ao7A1 ARG 234 HB3 -0.01 0.05 0.04 -0.04 1.80 1.84 1ao7A1 ARG 234 HG2 0.04 0.30 0.20 -0.04 1.67 2.16 1ao7A1 ARG 234 HG3 0.05 -0.06 -0.15 -0.04 1.67 1.48 1ao7A1 ARG 234 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 1ao7A1 ARG 234 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.14 1ao7A1 PRO 235 HA -0.39 0.15 0.80 -0.51 4.44 4.49 1ao7A1 PRO 235 HB2 -0.15 -0.06 0.03 -0.04 2.28 2.06 1ao7A1 PRO 235 HB3 -0.10 0.05 0.08 -0.04 2.02 2.02 1ao7A1 PRO 235 HG2 -0.03 0.04 0.11 -0.04 2.03 2.11 1ao7A1 PRO 235 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1ao7A1 PRO 235 HD2 0.02 0.10 0.25 -0.04 3.68 4.01 1ao7A1 PRO 235 HD3 0.10 0.18 0.16 -0.04 3.65 4.04 1ao7A1 ALA 236 H -0.30 0.57 0.34 -0.55 8.40 8.46 1ao7A1 ALA 236 HA -0.05 0.18 0.65 -0.75 4.34 4.36 1ao7A1 ALA 236 HB3 -0.10 -0.04 -0.02 -0.04 1.41 1.21 1ao7A1 GLY 237 H -0.19 0.02 0.10 -0.55 8.43 7.82 1ao7A1 GLY 237 HA2 -0.09 0.04 0.27 -0.51 4.01 3.71 1ao7A1 GLY 237 HA3 -0.07 0.29 0.85 -0.51 4.01 4.58 1ao7A1 ASP 238 H -0.12 -0.00 -0.01 -0.55 8.40 7.73 1ao7A1 ASP 238 HA -0.06 0.28 0.91 -0.75 4.63 5.00 1ao7A1 ASP 238 HB2 -0.05 0.06 0.17 -0.04 2.71 2.84 1ao7A1 ASP 238 HB3 -0.05 0.06 -0.07 -0.04 2.70 2.60 1ao7A1 GLY 239 H -0.15 0.03 -0.06 -0.55 8.43 7.70 1ao7A1 GLY 239 HA2 -0.10 0.02 0.32 -0.51 4.01 3.74 1ao7A1 GLY 239 HA3 -0.10 0.22 0.62 -0.51 4.01 4.25 1ao7A1 THR 240 H -0.20 -0.15 -0.19 -0.55 8.28 7.20 1ao7A1 THR 240 HA 0.05 0.38 0.89 -0.75 4.39 4.95 1ao7A1 THR 240 HB -0.07 -0.02 -0.09 -0.04 4.32 4.09 1ao7A1 THR 240 HG23 0.03 0.05 -0.29 -0.04 1.22 0.97 1ao7A1 PHE 241 H -0.20 0.66 0.23 -0.55 8.34 8.48 1ao7A1 PHE 241 HA -0.20 0.14 1.08 -0.75 4.62 4.88 1ao7A1 PHE 241 HB2 -0.72 0.07 -0.08 -0.04 3.15 2.38 1ao7A1 PHE 241 HB3 -0.25 0.06 -0.01 -0.04 3.06 2.82 1ao7A1 PHE 241 HD2 0.00 0.17 -0.28 -0.04 7.28 7.12 1ao7A1 PHE 241 HE2 0.16 0.02 -0.10 -0.04 7.38 7.42 1ao7A1 PHE 241 HZ 0.12 0.07 -0.03 -0.04 7.32 7.44 1ao7A1 GLN 242 H -0.01 0.72 0.34 -0.55 8.47 8.97 1ao7A1 GLN 242 HA 0.07 0.21 0.93 -0.75 4.36 4.82 1ao7A1 GLN 242 HB2 0.11 -0.00 -0.04 -0.04 2.15 2.18 1ao7A1 GLN 242 HB3 0.29 0.06 -0.03 -0.04 2.02 2.30 1ao7A1 GLN 242 HG2 0.13 -0.02 0.01 -0.04 2.40 2.47 1ao7A1 GLN 242 HG3 -0.03 -0.15 -0.49 -0.04 2.39 1.68 1ao7A1 GLN 242 HE21 0.04 0.06 -0.04 -0.04 6.97 6.99 1ao7A1 GLN 242 HE22 0.01 -0.08 -0.08 -0.04 7.69 7.49 1ao7A1 LYS 243 H 0.33 0.73 0.37 -0.55 8.42 9.29 1ao7A1 LYS 243 HA -0.10 0.11 0.71 -0.75 4.32 4.29 1ao7A1 LYS 243 HB2 0.21 0.01 -0.35 -0.04 1.87 1.69 1ao7A1 LYS 243 HB3 0.14 -0.04 -0.10 -0.04 1.79 1.75 1ao7A1 LYS 243 HG2 -0.15 -0.03 -0.02 -0.04 1.46 1.22 1ao7A1 LYS 243 HG3 -0.13 0.24 0.01 -0.04 1.46 1.54 1ao7A1 LYS 243 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 1ao7A1 LYS 243 HD3 -0.08 -0.08 -0.15 -0.04 1.68 1.32 1ao7A1 LYS 243 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.79 1ao7A1 LYS 243 HE3 -0.12 -0.02 -0.05 -0.04 2.99 2.76 1ao7A1 TRP 244 H -0.46 0.25 0.24 -0.55 7.97 7.45 1ao7A1 TRP 244 HA -0.42 0.11 0.62 -0.75 4.62 4.18 1ao7A1 TRP 244 HB2 -1.22 0.28 0.19 -0.04 3.23 2.44 1ao7A1 TRP 244 HB3 -1.63 -0.01 -0.01 -0.04 3.23 1.54 1ao7A1 TRP 244 HD1 -1.64 0.01 -0.16 -0.04 7.22 5.40 1ao7A1 TRP 244 HE1 -0.06 0.01 -0.09 -0.04 10.20 10.01 1ao7A1 TRP 244 HE3 -0.26 0.07 -0.88 -0.04 7.59 6.48 1ao7A1 TRP 244 HZ2 -0.03 0.00 -0.09 -0.04 7.44 7.28 1ao7A1 TRP 244 HZ3 -0.07 0.03 -0.11 -0.04 7.13 6.94 1ao7A1 TRP 244 HH2 -0.04 -0.01 -0.12 -0.04 7.19 6.98 1ao7A1 ALA 245 H 0.03 0.41 0.31 -0.55 8.40 8.61 1ao7A1 ALA 245 HA 0.30 0.43 1.07 -0.75 4.34 5.39 1ao7A1 ALA 245 HB3 -0.04 -0.03 -0.08 -0.04 1.41 1.23 1ao7A1 ALA 246 H 0.42 0.61 0.38 -0.55 8.40 9.25 1ao7A1 ALA 246 HA 0.52 0.28 1.09 -0.75 4.34 5.47 1ao7A1 ALA 246 HB3 -0.02 -0.02 -0.07 -0.04 1.41 1.26 1ao7A1 VAL 247 H -0.18 0.37 0.34 -0.55 8.24 8.22 1ao7A1 VAL 247 HA -0.05 0.25 1.05 -0.75 4.13 4.62 1ao7A1 VAL 247 HB -0.24 0.05 -0.16 -0.04 2.12 1.73 1ao7A1 VAL 247 HG13 -0.02 0.07 -0.12 -0.04 0.97 0.85 1ao7A1 VAL 247 HG23 -1.12 -0.03 -0.06 -0.04 0.95 -0.31 1ao7A1 VAL 248 H -0.09 0.25 0.15 -0.55 8.24 8.00 1ao7A1 VAL 248 HA -0.15 0.23 0.81 -0.75 4.13 4.27 1ao7A1 VAL 248 HB -0.09 -0.01 0.06 -0.04 2.12 2.03 1ao7A1 VAL 248 HG13 -0.06 -0.00 -0.04 -0.04 0.97 0.83 1ao7A1 VAL 248 HG23 -0.05 0.01 0.18 -0.04 0.95 1.05 1ao7A1 VAL 249 H -0.25 0.44 0.25 -0.55 8.24 8.13 1ao7A1 VAL 249 HA -0.27 0.22 0.87 -0.75 4.13 4.20 1ao7A1 VAL 249 HB -0.37 -0.09 -0.01 -0.04 2.12 1.61 1ao7A1 VAL 249 HG13 -0.66 0.04 -0.25 -0.04 0.97 0.05 1ao7A1 VAL 249 HG23 -0.82 0.04 -0.17 -0.04 0.95 -0.04 1ao7A1 PRO 250 HA -0.07 0.07 0.46 -0.51 4.44 4.39 1ao7A1 PRO 250 HB2 -0.02 -0.02 0.08 -0.04 2.28 2.28 1ao7A1 PRO 250 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 1ao7A1 PRO 250 HG2 -0.02 0.03 0.10 -0.04 2.03 2.11 1ao7A1 PRO 250 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 1ao7A1 PRO 250 HD2 -0.08 0.03 0.20 -0.04 3.68 3.78 1ao7A1 PRO 250 HD3 -0.10 0.37 0.29 -0.04 3.65 4.17 1ao7A1 SER 251 H -0.02 0.08 -0.03 -0.55 8.46 7.95 1ao7A1 SER 251 HA 0.02 -0.07 0.31 -0.75 4.49 4.00 1ao7A1 SER 251 HB2 0.03 0.06 0.14 -0.04 3.95 4.14 1ao7A1 SER 251 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 1ao7A1 GLY 252 H 0.01 0.05 0.07 -0.55 8.43 8.02 1ao7A1 GLY 252 HA2 0.00 0.03 0.38 -0.51 4.01 3.91 1ao7A1 GLY 252 HA3 0.01 0.28 0.91 -0.51 4.01 4.69 1ao7A1 GLN 253 H -0.01 0.50 -0.14 -0.55 8.47 8.27 1ao7A1 GLN 253 HA 0.06 0.11 0.39 -0.75 4.36 4.17 1ao7A1 GLN 253 HB2 -0.03 0.11 0.03 -0.04 2.15 2.22 1ao7A1 GLN 253 HB3 0.19 -0.03 0.06 -0.04 2.02 2.19 1ao7A1 GLN 253 HG2 0.08 0.01 0.01 -0.04 2.40 2.46 1ao7A1 GLN 253 HG3 0.06 -0.00 -0.01 -0.04 2.39 2.40 1ao7A1 GLN 253 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1ao7A1 GLN 253 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65 1ao7A1 GLU 254 H -0.04 0.04 -0.42 -0.55 8.60 7.63 1ao7A1 GLU 254 HA -0.27 0.06 0.26 -0.75 4.29 3.58 1ao7A1 GLU 254 HB2 0.28 0.04 -0.05 -0.04 2.09 2.32 1ao7A1 GLU 254 HB3 -0.04 0.04 -0.06 -0.04 1.99 1.89 1ao7A1 GLU 254 HG2 0.05 -0.20 -0.07 -0.04 2.34 2.08 1ao7A1 GLU 254 HG3 0.16 0.09 -0.10 -0.04 2.34 2.45 1ao7A1 GLN 255 H 0.07 0.19 -0.27 -0.55 8.47 7.92 1ao7A1 GLN 255 HA 0.17 0.22 0.49 -0.75 4.36 4.49 1ao7A1 GLN 255 HB2 -0.00 0.07 0.09 -0.04 2.15 2.27 1ao7A1 GLN 255 HB3 -0.07 -0.11 0.07 -0.04 2.02 1.87 1ao7A1 GLN 255 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 1ao7A1 GLN 255 HG3 0.04 -0.01 -0.03 -0.04 2.39 2.35 1ao7A1 GLN 255 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1ao7A1 GLN 255 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 1ao7A1 ARG 256 H 0.17 0.36 -0.29 -0.55 8.46 8.15 1ao7A1 ARG 256 HA 0.11 0.13 0.70 -0.75 4.34 4.53 1ao7A1 ARG 256 HB2 0.16 0.09 0.12 -0.04 1.90 2.23 1ao7A1 ARG 256 HB3 0.11 -0.07 -0.03 -0.04 1.80 1.76 1ao7A1 ARG 256 HG2 0.06 0.02 0.03 -0.04 1.67 1.74 1ao7A1 ARG 256 HG3 0.07 -0.02 -0.04 -0.04 1.67 1.63 1ao7A1 ARG 256 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 1ao7A1 ARG 256 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 1ao7A1 TYR 257 H 0.38 0.21 -0.19 -0.55 8.29 8.15 1ao7A1 TYR 257 HA 0.06 -0.02 0.63 -0.75 4.56 4.47 1ao7A1 TYR 257 HB2 -0.09 0.18 0.13 -0.04 3.06 3.24 1ao7A1 TYR 257 HB3 -0.25 -0.03 -0.12 -0.04 2.98 2.54 1ao7A1 TYR 257 HD2 -0.33 0.04 -0.11 -0.04 7.15 6.72 1ao7A1 TYR 257 HE2 -0.14 0.00 -0.11 -0.04 6.85 6.56 1ao7A1 THR 258 H 0.21 0.61 0.42 -0.55 8.28 8.97 1ao7A1 THR 258 HA 0.32 0.28 0.91 -0.75 4.39 5.14 1ao7A1 THR 258 HB 0.03 0.02 -0.03 -0.04 4.32 4.29 1ao7A1 THR 258 HG23 0.14 -0.01 -0.23 -0.04 1.22 1.08 1ao7A1 CYS 259 H -0.02 0.44 0.30 -0.55 8.50 8.67 1ao7A1 CYS 259 HA -0.56 0.19 1.07 -0.75 4.58 4.53 1ao7A1 CYS 259 HB2 -1.61 -0.03 0.01 -0.04 2.97 1.31 1ao7A1 CYS 259 HB3 -0.44 -0.05 0.06 -0.04 2.97 2.51 1ao7A1 HIS 260 H -0.29 0.63 0.35 -0.55 8.41 8.56 1ao7A1 HIS 260 HA -0.07 0.47 1.09 -0.75 4.63 5.37 1ao7A1 HIS 260 HB2 -0.07 -0.12 0.14 -0.04 3.26 3.18 1ao7A1 HIS 260 HB3 -0.05 0.05 -0.06 -0.04 3.20 3.10 1ao7A1 HIS 260 HD2 0.01 -0.08 -0.22 -0.04 6.97 6.64 1ao7A1 HIS 260 HE1 0.03 -0.01 -0.13 -0.04 7.75 7.59 1ao7A1 VAL 261 H 0.02 0.64 0.21 -0.55 8.24 8.56 1ao7A1 VAL 261 HA -0.09 0.14 0.94 -0.75 4.13 4.37 1ao7A1 VAL 261 HB -0.02 -0.04 0.13 -0.04 2.12 2.14 1ao7A1 VAL 261 HG13 -0.08 0.00 -0.20 -0.04 0.97 0.66 1ao7A1 VAL 261 HG23 -0.09 -0.01 -0.18 -0.04 0.95 0.63 1ao7A1 GLN 262 H -0.08 0.36 0.22 -0.55 8.47 8.43 1ao7A1 GLN 262 HA -0.03 0.16 0.94 -0.75 4.36 4.68 1ao7A1 GLN 262 HB2 -0.04 0.02 -0.10 -0.04 2.15 1.98 1ao7A1 GLN 262 HB3 -0.06 -0.05 0.21 -0.04 2.02 2.08 1ao7A1 GLN 262 HG2 -0.05 0.06 -0.06 -0.04 2.40 2.31 1ao7A1 GLN 262 HG3 -0.05 -0.01 -0.07 -0.04 2.39 2.22 1ao7A1 GLN 262 HE21 -0.10 -0.03 -0.26 -0.04 6.97 6.55 1ao7A1 GLN 262 HE22 -0.08 0.06 -0.30 -0.04 7.69 7.32 1ao7A1 HIS 263 H 0.01 0.36 0.13 -0.55 8.41 8.37 1ao7A1 HIS 263 HA -0.11 0.17 0.55 -0.75 4.63 4.48 1ao7A1 HIS 263 HB2 -0.20 0.02 -0.25 -0.04 3.26 2.79 1ao7A1 HIS 263 HB3 -0.07 -0.05 -0.07 -0.04 3.20 2.97 1ao7A1 HIS 263 HD2 -0.29 0.21 0.09 -0.04 6.97 6.94 1ao7A1 HIS 263 HE1 0.13 0.30 -0.04 -0.04 7.75 8.09 1ao7A1 GLU 264 H -0.68 0.25 0.07 -0.55 8.60 7.69 1ao7A1 GLU 264 HA -0.10 0.13 0.34 -0.75 4.29 3.90 1ao7A1 GLU 264 HB2 -0.11 0.05 0.15 -0.04 2.09 2.14 1ao7A1 GLU 264 HB3 -0.20 -0.04 0.09 -0.04 1.99 1.80 1ao7A1 GLU 264 HG2 -0.57 -0.02 0.06 -0.04 2.34 1.76 1ao7A1 GLU 264 HG3 -0.18 0.08 -0.13 -0.04 2.34 2.06 1ao7A1 GLY 265 H 0.21 0.03 -0.69 -0.55 8.43 7.45 1ao7A1 GLY 265 HA2 0.09 0.22 0.70 -0.51 4.01 4.51 1ao7A1 GLY 265 HA3 0.23 -0.01 0.00 -0.51 4.01 3.72 1ao7A1 LEU 266 H 0.05 0.42 -0.25 -0.55 8.37 8.05 1ao7A1 LEU 266 HA 0.05 0.16 0.84 -0.75 4.35 4.65 1ao7A1 LEU 266 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 1ao7A1 LEU 266 HB3 0.03 0.07 -0.04 -0.04 1.64 1.66 1ao7A1 LEU 266 HG 0.11 -0.12 -0.29 -0.04 1.64 1.30 1ao7A1 LEU 266 HD13 0.02 -0.05 -0.07 -0.04 0.93 0.79 1ao7A1 LEU 266 HD23 0.05 0.06 0.00 -0.04 0.89 0.96 1ao7A1 PRO 267 HA 0.01 0.08 0.39 -0.51 4.44 4.40 1ao7A1 PRO 267 HB2 0.02 -0.06 0.12 -0.04 2.28 2.32 1ao7A1 PRO 267 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1ao7A1 PRO 267 HG2 0.02 0.01 0.07 -0.04 2.03 2.10 1ao7A1 PRO 267 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 1ao7A1 PRO 267 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 1ao7A1 PRO 267 HD3 0.04 0.23 0.11 -0.04 3.65 3.99 1ao7A1 LYS 268 H 0.02 0.13 -0.02 -0.55 8.42 7.99 1ao7A1 LYS 268 HA -0.00 0.23 0.87 -0.75 4.32 4.66 1ao7A1 LYS 268 HB2 0.01 -0.04 0.00 -0.04 1.87 1.81 1ao7A1 LYS 268 HB3 0.00 0.05 0.00 -0.04 1.79 1.81 1ao7A1 LYS 268 HG2 0.00 0.05 -0.09 -0.04 1.46 1.38 1ao7A1 LYS 268 HG3 0.01 -0.11 -0.17 -0.04 1.46 1.15 1ao7A1 LYS 268 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1ao7A1 LYS 268 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1ao7A1 LYS 268 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 1ao7A1 LYS 268 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1ao7A1 PRO 269 HA -0.00 0.12 0.54 -0.51 4.44 4.59 1ao7A1 PRO 269 HB2 -0.05 -0.05 0.10 -0.04 2.28 2.25 1ao7A1 PRO 269 HB3 -0.04 0.05 0.03 -0.04 2.02 2.02 1ao7A1 PRO 269 HG2 -0.04 -0.01 0.06 -0.04 2.03 1.99 1ao7A1 PRO 269 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 1ao7A1 PRO 269 HD2 -0.02 0.04 0.18 -0.04 3.68 3.85 1ao7A1 PRO 269 HD3 -0.01 0.26 0.20 -0.04 3.65 4.06 1ao7A1 LEU 270 H 0.02 0.17 0.31 -0.55 8.37 8.32 1ao7A1 LEU 270 HA 0.04 0.07 0.48 -0.75 4.35 4.19 1ao7A1 LEU 270 HB2 0.01 -0.08 0.16 -0.04 1.64 1.69 1ao7A1 LEU 270 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.53 1ao7A1 LEU 270 HG 0.03 0.08 0.11 -0.04 1.64 1.81 1ao7A1 LEU 270 HD13 0.03 -0.01 0.02 -0.04 0.93 0.94 1ao7A1 LEU 270 HD23 0.04 0.01 0.03 -0.04 0.89 0.92 1ao7A1 THR 271 H 0.07 0.22 0.14 -0.55 8.28 8.16 1ao7A1 THR 271 HA 0.11 0.50 1.02 -0.75 4.39 5.26 1ao7A1 THR 271 HB 0.11 -0.03 0.14 -0.04 4.32 4.50 1ao7A1 THR 271 HG23 0.11 -0.03 -0.15 -0.04 1.22 1.12 1ao7A1 LEU 272 H -0.01 0.38 0.18 -0.55 8.37 8.38 1ao7A1 LEU 272 HA 0.09 0.15 0.93 -0.75 4.35 4.76 1ao7A1 LEU 272 HB2 0.00 -0.10 0.09 -0.04 1.64 1.59 1ao7A1 LEU 272 HB3 0.10 0.06 -0.02 -0.04 1.64 1.75 1ao7A1 LEU 272 HG 0.01 -0.03 -0.18 -0.04 1.64 1.40 1ao7A1 LEU 272 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.73 1ao7A1 LEU 272 HD23 0.07 0.04 -0.07 -0.04 0.89 0.89 1ao7A1 ARG 273 H 0.13 0.16 0.18 -0.55 8.46 8.38 1ao7A1 ARG 273 HA 0.21 0.23 0.83 -0.75 4.34 4.85 1ao7A1 ARG 273 HB2 0.12 -0.03 -0.02 -0.04 1.90 1.93 1ao7A1 ARG 273 HB3 0.13 0.11 0.08 -0.04 1.80 2.08 1ao7A1 ARG 273 HG2 0.09 0.02 -0.02 -0.04 1.67 1.72 1ao7A1 ARG 273 HG3 0.10 -0.03 -0.10 -0.04 1.67 1.59 1ao7A1 ARG 273 HD2 0.07 -0.00 0.03 -0.04 3.22 3.27 1ao7A1 ARG 273 HD3 0.07 0.03 0.05 -0.04 3.22 3.33 1ao7A1 TRP 274 H 0.35 0.44 0.10 -0.55 7.97 8.30 1ao7A1 TRP 274 HA 0.07 0.19 0.66 -0.75 4.62 4.78 1ao7A1 TRP 274 HB2 0.15 -0.01 -0.11 -0.04 3.23 3.22 1ao7A1 TRP 274 HB3 0.07 0.21 0.03 -0.04 3.23 3.51 1ao7A1 TRP 274 HD1 -0.04 -0.06 -0.24 -0.04 7.22 6.84 1ao7A1 TRP 274 HE1 -0.24 -0.05 -0.10 -0.04 10.20 9.77 1ao7A1 TRP 274 HE3 0.07 0.10 0.01 -0.04 7.59 7.74 1ao7A1 TRP 274 HZ2 -0.27 -0.02 -0.04 -0.04 7.44 7.07 1ao7A1 TRP 274 HZ3 0.05 0.03 -0.04 -0.04 7.13 7.13 1ao7A1 TRP 274 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15