============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 1 1.000 7.842 69.079 -10.177 -99.200 -91.000 HIS 30 0.900 -15.632 57.952 9.226 -99.200 -91.000 TRP 32 1.040 -11.124 64.299 0.981 -99.200 -91.000 TRP6 32 1.020 -10.086 66.401 1.253 -99.200 -91.000 TYR 35 0.840 -13.022 69.881 4.989 -99.200 -91.000 TYR 38 0.840 -22.031 65.766 7.370 -99.200 -91.000 TRP 40 1.040 -15.533 71.757 -1.063 -99.200 -91.000 TRP6 40 1.020 -13.642 70.333 -1.051 -99.200 -91.000 HIS 53 0.900 -13.852 74.439 15.563 -99.200 -91.000 PHE 58 1.000 -6.377 77.504 11.289 -99.200 -91.000 PHE 74 1.000 1.177 63.274 -5.504 -99.200 -91.000 PHE 82 1.000 -2.741 66.727 -5.246 -99.200 -91.000 TRP 88 1.040 -12.430 75.490 -1.934 -99.200 -91.000 TRP6 88 1.020 -10.727 76.442 -0.587 -99.200 -91.000 TYR 92 0.840 -14.669 79.017 -4.687 -99.200 -91.000 PHE 95 1.000 -3.133 82.539 0.923 -99.200 -91.000 PHE 104 1.000 3.503 77.631 15.596 -99.200 -91.000 PHE 110 1.000 -4.443 77.970 5.535 -99.200 -91.000 TYR 118 0.840 6.262 73.624 -7.377 -99.200 -91.000 TYR 119 0.840 9.648 71.836 -3.255 -99.200 -91.000 PHE 126 1.000 -1.315 72.176 -5.328 -99.200 -91.000 PHE 141 1.000 9.177 87.663 9.507 -99.200 -91.000 HIS 142 0.900 7.111 95.743 7.922 -99.200 -91.000 TRP 149 1.040 4.364 93.089 15.358 -99.200 -91.000 TRP6 149 1.020 4.553 93.877 17.590 -99.200 -91.000 TRP 162 1.040 -0.171 84.387 21.218 -99.200 -91.000 TRP6 162 1.020 -2.356 83.851 20.516 -99.200 -91.000 TRP 164 1.040 -1.902 84.654 26.538 -99.200 -91.000 TRP6 164 1.020 0.065 83.387 26.133 -99.200 -91.000 PHE 175 1.000 11.231 84.003 18.742 -99.200 -91.000 HIS 179 0.900 16.104 78.858 9.218 -99.200 -91.000 PHE 182 1.000 8.748 83.241 6.212 -99.200 -91.000 HIS 184 0.900 12.150 73.927 0.530 -99.200 -91.000 HIS 187 0.900 14.766 76.181 -4.813 -99.200 -91.000 PHE 194 1.000 9.305 85.400 0.728 -99.200 -91.000 TYR 215 0.840 18.131 78.630 22.868 -99.200 -91.000 TYR 218 0.840 6.670 83.735 27.877 -99.200 -91.000 TRP 226 1.040 16.909 85.556 27.207 -99.200 -91.000 TRP6 226 1.020 16.344 84.292 25.283 -99.200 -91.000 HIS 229 0.900 15.588 84.319 32.813 -99.200 -91.000 HIS 230 0.900 7.373 81.031 33.284 -99.200 -91.000 PHE 240 1.000 14.942 77.805 19.175 -99.200 -91.000 TYR 241 0.840 14.178 73.885 22.548 -99.200 -91.000 TYR 243 0.840 10.393 73.948 11.622 -99.200 -91.000 TRP 248 1.040 23.600 70.151 10.132 -99.200 -91.000 TRP6 248 1.020 23.846 68.004 11.086 -99.200 -91.000 TYR 262 0.840 19.158 68.712 17.804 -99.200 -91.000 PHE 263 1.000 23.691 67.114 17.361 -99.200 -91.000 HIS 272 0.900 20.869 72.847 33.786 -99.200 -91.000 TYR 283 0.840 10.058 63.039 34.904 -99.200 -91.000 TRP 287 1.040 15.243 75.180 34.782 -99.200 -91.000 TRP6 287 1.020 15.727 77.468 34.441 -99.200 -91.000 HIS 294 0.900 10.197 66.834 39.188 -99.200 -91.000 HIS 298 0.900 -0.121 63.450 22.412 -99.200 -91.000 PHE 302 1.000 9.401 67.948 19.459 -99.200 -91.000 PHE 307 1.000 15.619 64.284 22.949 -99.200 -91.000 HIS 321 0.900 22.876 60.040 25.430 -99.200 -91.000 TYR 322 0.840 21.970 62.970 21.461 -99.200 -91.000 HIS 334 0.900 3.161 51.310 24.756 -99.200 -91.000 TYR 337 0.840 -1.013 57.600 23.130 -99.200 -91.000 TYR 341 0.840 -12.546 52.346 30.089 -99.200 -91.000 PHE 349 1.000 2.944 62.276 29.732 -99.200 -91.000 PHE 351 1.000 6.437 61.257 34.376 -99.200 -91.000 TYR 366 0.840 -6.869 69.092 26.471 -99.200 -91.000 TYR 367 0.840 -5.661 61.636 21.156 -99.200 -91.000 TYR 377 0.840 4.063 54.791 19.409 -99.200 -91.000 TYR 379 0.840 10.835 61.331 12.615 -99.200 -91.000 TRP 381 1.040 8.867 50.600 10.869 -99.200 -91.000 TRP6 381 1.020 9.208 48.320 11.397 -99.200 -91.000 HIS 385 0.900 13.584 49.201 9.521 -99.200 -91.000 TYR 389 0.840 10.033 51.596 18.813 -99.200 -91.000 TRP 392 1.040 4.570 49.547 22.020 -99.200 -91.000 TRP6 392 1.020 6.471 50.651 22.867 -99.200 -91.000 TRP 394 1.040 -3.519 47.069 14.565 -99.200 -91.000 TRP6 394 1.020 -4.238 48.038 12.533 -99.200 -91.000 HIS 403 0.900 -12.525 53.875 23.561 -99.200 -91.000 TYR 410 0.840 -11.387 58.889 12.487 -99.200 -91.000 TYR 417 0.840 -6.305 59.269 32.773 -99.200 -91.000 TYR 423 0.840 -17.650 60.791 20.925 -99.200 -91.000 PHE 430 1.000 -3.899 68.781 15.729 -99.200 -91.000 PHE 431 1.000 -7.391 61.459 12.939 -99.200 -91.000 TYR 438 0.840 4.386 62.243 11.163 -99.200 -91.000 TYR 440 0.840 -0.587 55.106 3.025 -99.200 -91.000 PHE 443 1.000 1.032 49.696 10.801 -99.200 -91.000 HIS 453 0.900 16.850 60.867 -1.611 -99.200 -91.000 TRP 454 1.040 10.819 63.149 0.070 -99.200 -91.000 TRP6 454 1.020 9.736 64.897 -1.095 -99.200 -91.000 PHE 456 1.000 7.867 63.355 6.784 -99.200 -91.000 HIS 461 0.900 1.622 69.922 5.545 -99.200 -91.000 PHE 463 1.000 8.375 72.101 3.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nxcA1 PHE 178 HA 0.09 -0.08 0.20 -0.75 4.62 4.07 1nxcA1 PHE 178 HB2 0.07 -0.04 0.03 -0.04 3.15 3.17 1nxcA1 PHE 178 HB3 0.03 -0.05 0.02 -0.04 3.06 3.02 1nxcA1 PHE 178 HD2 -0.18 -0.07 -0.12 -0.04 7.28 6.87 1nxcA1 PHE 178 HE2 -0.14 0.01 -0.09 -0.04 7.38 7.11 1nxcA1 PHE 178 HZ -0.06 0.10 -0.31 -0.04 7.32 7.01 1nxcA1 LEU 179 H -0.51 0.14 0.08 -0.55 8.37 7.53 1nxcA1 LEU 179 HA -0.23 0.18 0.89 -0.75 4.35 4.44 1nxcA1 PRO 180 HA -0.13 0.13 0.43 -0.51 4.44 4.36 1nxcA1 PRO 180 HB2 -0.04 -0.04 0.05 -0.04 2.28 2.21 1nxcA1 PRO 180 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1nxcA1 PRO 180 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 1nxcA1 PRO 180 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1nxcA1 PRO 180 HD2 -0.10 0.04 0.19 -0.04 3.68 3.77 1nxcA1 PRO 180 HD3 -0.11 0.21 0.20 -0.04 3.65 3.91 1nxcA1 PRO 181 HA 0.00 0.06 0.56 -0.51 4.44 4.55 1nxcA1 PRO 181 HB2 0.46 -0.04 -0.08 -0.04 2.28 2.57 1nxcA1 PRO 181 HB3 0.35 0.21 0.11 -0.04 2.02 2.65 1nxcA1 PRO 181 HG2 0.19 -0.14 0.09 -0.04 2.03 2.14 1nxcA1 PRO 181 HG3 0.22 0.28 0.20 -0.04 2.03 2.68 1nxcA1 PRO 181 HD2 0.13 -0.04 0.21 -0.04 3.68 3.94 1nxcA1 PRO 181 HD3 0.11 0.23 0.18 -0.04 3.65 4.13 1nxcA1 VAL 182 H 0.08 0.18 0.13 -0.55 8.24 8.08 1nxcA1 VAL 182 HA 0.01 0.06 0.63 -0.75 4.13 4.07 1nxcA1 VAL 182 HB -0.17 0.03 0.12 -0.04 2.12 2.06 1nxcA1 VAL 182 HG13 -0.41 -0.01 -0.09 -0.04 0.97 0.42 1nxcA1 VAL 182 HG23 -0.15 0.02 0.02 -0.04 0.95 0.79 1nxcA1 GLY 183 H 0.06 0.10 0.20 -0.55 8.43 8.24 1nxcA1 GLY 183 HA2 0.06 -0.02 0.44 -0.51 4.01 3.98 1nxcA1 GLY 183 HA3 0.12 0.13 0.41 -0.51 4.01 4.15 1nxcA1 VAL 184 H 0.09 0.05 0.03 -0.55 8.24 7.86 1nxcA1 VAL 184 HA 0.01 0.21 0.86 -0.75 4.13 4.46 1nxcA1 VAL 184 HB 0.21 0.01 0.06 -0.04 2.12 2.36 1nxcA1 VAL 184 HG13 0.11 0.02 -0.31 -0.04 0.97 0.75 1nxcA1 VAL 184 HG23 0.16 0.01 -0.09 -0.04 0.95 0.99 1nxcA1 GLU 185 H 0.05 -0.05 0.03 -0.55 8.60 8.08 1nxcA1 ASN 186 H 0.00 0.16 0.08 -0.55 8.53 8.23 1nxcA1 ASN 186 HA 0.04 0.18 0.78 -0.75 4.76 5.01 1nxcA1 ASN 186 HB2 0.14 -0.02 0.09 -0.04 2.88 3.05 1nxcA1 ASN 186 HB3 0.12 0.20 0.05 -0.04 2.79 3.12 1nxcA1 ASN 186 HD21 0.03 -0.04 -0.20 -0.04 7.03 6.77 1nxcA1 ASN 186 HD22 0.23 0.01 0.03 -0.04 7.74 7.97 1nxcA1 ARG 187 H 0.02 0.17 -0.28 -0.55 8.46 7.82 1nxcA1 ARG 187 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 1nxcA1 ARG 187 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 1nxcA1 ARG 187 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1nxcA1 ARG 187 HG2 0.00 0.20 -0.15 -0.04 1.67 1.68 1nxcA1 ARG 187 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 1nxcA1 ARG 187 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 1nxcA1 ARG 187 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1nxcA1 GLU 188 H 0.00 0.03 0.15 -0.55 8.60 8.24 1nxcA1 GLU 188 HA -0.01 0.15 0.43 -0.75 4.29 4.11 1nxcA1 GLU 188 HB2 -0.00 -0.08 0.12 -0.04 2.09 2.08 1nxcA1 GLU 188 HB3 -0.01 0.09 0.00 -0.04 1.99 2.03 1nxcA1 PRO 189 HA 0.00 0.01 0.48 -0.51 4.44 4.43 1nxcA1 PRO 189 HB2 -0.02 -0.06 -0.08 -0.04 2.28 2.08 1nxcA1 PRO 189 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 1nxcA1 PRO 189 HG2 -0.03 0.23 -0.01 -0.04 2.03 2.18 1nxcA1 PRO 189 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.01 1nxcA1 PRO 189 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 1nxcA1 PRO 189 HD3 -0.04 0.28 0.25 -0.04 3.65 4.10 1nxcA1 ALA 190 H 0.00 0.09 0.15 -0.55 8.40 8.10 1nxcA1 ALA 190 HA -0.01 0.14 0.34 -0.75 4.34 4.07 1nxcA1 ALA 190 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 1nxcA1 ASP 191 H -0.01 0.05 -0.10 -0.55 8.40 7.79 1nxcA1 ASP 191 HA -0.02 0.13 0.55 -0.75 4.63 4.53 1nxcA1 ASP 191 HB2 -0.01 0.09 0.09 -0.04 2.71 2.83 1nxcA1 ASP 191 HB3 -0.02 -0.02 0.12 -0.04 2.70 2.74 1nxcA1 ALA 192 H -0.03 0.19 0.21 -0.55 8.40 8.22 1nxcA1 ALA 192 HA -0.04 0.17 0.28 -0.75 4.34 3.99 1nxcA1 ALA 192 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1nxcA1 THR 193 H -0.07 0.05 -0.15 -0.55 8.28 7.56 1nxcA1 THR 193 HA -0.14 0.13 0.55 -0.75 4.39 4.18 1nxcA1 THR 193 HB -0.12 -0.03 0.06 -0.04 4.32 4.18 1nxcA1 THR 193 HG23 -0.25 0.02 -0.06 -0.04 1.22 0.90 1nxcA1 ILE 194 H -0.09 0.04 -0.21 -0.55 8.25 7.44 1nxcA1 ILE 194 HA -0.15 0.07 0.51 -0.75 4.18 3.86 1nxcA1 ILE 194 HB -0.03 0.02 0.07 -0.04 1.89 1.91 1nxcA1 ILE 194 HG12 -0.06 -0.14 0.03 -0.04 1.49 1.28 1nxcA1 ILE 194 HG13 -0.02 0.04 0.02 -0.04 1.21 1.21 1nxcA1 ILE 194 HG23 0.05 0.04 -0.08 -0.04 0.93 0.90 1nxcA1 ILE 194 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.79 1nxcA1 ARG 195 H -0.06 0.51 -0.13 -0.55 8.46 8.22 1nxcA1 ARG 195 HA -0.05 0.09 0.49 -0.75 4.34 4.12 1nxcA1 ARG 195 HB2 -0.05 0.04 0.10 -0.04 1.90 1.95 1nxcA1 ARG 195 HB3 -0.03 -0.04 -0.05 -0.04 1.80 1.64 1nxcA1 ARG 195 HG2 -0.03 -0.07 0.03 -0.04 1.67 1.57 1nxcA1 ARG 195 HG3 -0.03 0.14 -0.21 -0.04 1.67 1.53 1nxcA1 ARG 195 HD2 -0.01 -0.08 -0.02 -0.04 3.22 3.06 1nxcA1 ARG 195 HD3 -0.01 0.14 -0.10 -0.04 3.22 3.20 1nxcA1 GLU 196 H -0.11 0.38 -0.26 -0.55 8.60 8.07 1nxcA1 GLU 196 HA -0.05 0.03 0.43 -0.75 4.29 3.94 1nxcA1 GLU 196 HB2 -0.09 0.12 0.18 -0.04 2.09 2.26 1nxcA1 GLU 196 HB3 -0.17 0.05 0.11 -0.04 1.99 1.94 1nxcA1 GLU 196 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.20 1nxcA1 GLU 196 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.30 1nxcA1 LYS 197 H -0.32 0.52 -0.07 -0.55 8.42 8.00 1nxcA1 LYS 197 HA -0.35 -0.01 0.50 -0.75 4.32 3.70 1nxcA1 LYS 197 HB2 -0.70 0.10 0.21 -0.04 1.87 1.44 1nxcA1 LYS 197 HB3 -1.34 -0.03 0.02 -0.04 1.79 0.41 1nxcA1 LYS 197 HG2 -2.55 -0.04 0.04 -0.04 1.46 -1.13 1nxcA1 LYS 197 HG3 -0.86 0.09 0.09 -0.04 1.46 0.73 1nxcA1 LYS 197 HD2 -0.65 -0.04 -0.09 -0.04 1.69 0.87 1nxcA1 LYS 197 HD3 -1.30 0.00 -0.02 -0.04 1.68 0.32 1nxcA1 LYS 197 HE2 -2.27 0.00 -0.02 -0.04 2.99 0.66 1nxcA1 LYS 197 HE3 -0.82 -0.02 -0.04 -0.04 2.99 2.07 1nxcA1 ARG 198 H -0.15 0.72 -0.01 -0.55 8.46 8.47 1nxcA1 ARG 198 HA 0.03 -0.01 0.52 -0.75 4.34 4.13 1nxcA1 ARG 198 HB2 -0.05 0.26 0.22 -0.04 1.90 2.30 1nxcA1 ARG 198 HB3 -0.07 0.01 0.15 -0.04 1.80 1.85 1nxcA1 ARG 198 HG2 -0.28 -0.12 -0.07 -0.04 1.67 1.16 1nxcA1 ARG 198 HG3 -0.39 -0.03 0.04 -0.04 1.67 1.25 1nxcA1 ARG 198 HD2 -0.90 0.03 -0.11 -0.04 3.22 2.20 1nxcA1 ARG 198 HD3 -0.24 0.33 0.03 -0.04 3.22 3.31 1nxcA1 ALA 199 H -0.01 0.56 -0.16 -0.55 8.40 8.25 1nxcA1 ALA 199 HA 0.10 0.02 0.47 -0.75 4.34 4.18 1nxcA1 ALA 199 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1nxcA1 LYS 200 H 0.07 0.45 -0.28 -0.55 8.42 8.11 1nxcA1 LYS 200 HA 0.11 -0.01 0.52 -0.75 4.32 4.19 1nxcA1 LYS 200 HB2 0.20 0.02 0.12 -0.04 1.87 2.16 1nxcA1 LYS 200 HB3 0.32 0.21 0.20 -0.04 1.79 2.48 1nxcA1 LYS 200 HG2 0.28 -0.02 -0.02 -0.04 1.46 1.66 1nxcA1 LYS 200 HG3 0.13 -0.03 -0.21 -0.04 1.46 1.31 1nxcA1 LYS 200 HD2 0.10 -0.06 0.10 -0.04 1.69 1.80 1nxcA1 LYS 200 HD3 0.12 0.01 0.01 -0.04 1.68 1.78 1nxcA1 LYS 200 HE2 0.04 0.02 -0.04 -0.04 2.99 2.96 1nxcA1 LYS 200 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 1nxcA1 ILE 201 H 0.16 0.50 -0.11 -0.55 8.25 8.25 1nxcA1 ILE 201 HA 0.12 -0.03 0.42 -0.75 4.18 3.94 1nxcA1 ILE 201 HB 0.26 0.20 0.12 -0.04 1.89 2.44 1nxcA1 ILE 201 HG12 0.18 -0.09 -0.04 -0.04 1.49 1.50 1nxcA1 ILE 201 HG13 0.20 -0.02 0.01 -0.04 1.21 1.37 1nxcA1 ILE 201 HG23 0.17 -0.04 -0.10 -0.04 0.93 0.92 1nxcA1 ILE 201 HD13 0.28 0.01 -0.22 -0.04 0.88 0.92 1nxcA1 LYS 202 H 0.20 0.54 -0.15 -0.55 8.42 8.45 1nxcA1 LYS 202 HA 0.01 0.01 0.47 -0.75 4.32 4.06 1nxcA1 LYS 202 HB2 0.18 0.08 0.12 -0.04 1.87 2.21 1nxcA1 LYS 202 HB3 0.12 0.13 0.15 -0.04 1.79 2.15 1nxcA1 LYS 202 HG2 0.04 -0.07 -0.17 -0.04 1.46 1.22 1nxcA1 LYS 202 HG3 -0.05 -0.07 0.06 -0.04 1.46 1.37 1nxcA1 LYS 202 HD2 0.04 0.11 0.07 -0.04 1.69 1.87 1nxcA1 LYS 202 HD3 0.06 -0.04 0.02 -0.04 1.68 1.68 1nxcA1 LYS 202 HE2 0.00 -0.12 -0.04 -0.04 2.99 2.79 1nxcA1 LYS 202 HE3 -0.06 -0.05 -0.04 -0.04 2.99 2.81 1nxcA1 GLU 203 H 0.10 0.53 -0.20 -0.55 8.60 8.48 1nxcA1 GLU 203 HA 0.10 -0.03 0.47 -0.75 4.29 4.08 1nxcA1 GLU 203 HB2 0.08 0.07 0.15 -0.04 2.09 2.36 1nxcA1 GLU 203 HB3 0.10 0.15 0.19 -0.04 1.99 2.39 1nxcA1 GLU 203 HG2 0.09 -0.07 0.07 -0.04 2.34 2.39 1nxcA1 GLU 203 HG3 0.07 -0.01 0.02 -0.04 2.34 2.37 1nxcA1 MET 204 H 0.13 0.55 -0.17 -0.55 8.47 8.44 1nxcA1 MET 204 HA 0.29 0.01 0.40 -0.75 4.52 4.47 1nxcA1 MET 204 HB2 0.10 0.18 0.15 -0.04 2.15 2.53 1nxcA1 MET 204 HB3 0.17 -0.10 0.00 -0.04 2.03 2.06 1nxcA1 MET 204 HG2 0.22 -0.05 -0.01 -0.04 2.63 2.76 1nxcA1 MET 204 HG3 0.13 0.21 0.04 -0.04 2.56 2.90 1nxcA1 MET 204 HE3 0.08 -0.01 -0.04 -0.04 2.10 2.09 1nxcA1 MET 205 H 0.09 0.56 -0.19 -0.55 8.47 8.38 1nxcA1 MET 205 HA 0.12 -0.06 0.51 -0.75 4.52 4.34 1nxcA1 MET 205 HB2 -0.03 0.05 0.08 -0.04 2.15 2.21 1nxcA1 MET 205 HB3 0.00 0.21 0.15 -0.04 2.03 2.35 1nxcA1 MET 205 HG2 -0.12 0.06 -0.10 -0.04 2.63 2.43 1nxcA1 MET 205 HG3 0.00 -0.08 -0.19 -0.04 2.56 2.25 1nxcA1 MET 205 HE3 -0.14 -0.02 -0.08 -0.04 2.10 1.82 1nxcA1 THR 206 H 0.13 0.59 -0.09 -0.55 8.28 8.36 1nxcA1 THR 206 HA 0.21 -0.04 0.41 -0.75 4.39 4.22 1nxcA1 THR 206 HB 0.14 -0.08 0.07 -0.04 4.32 4.40 1nxcA1 THR 206 HG23 0.08 0.06 0.03 -0.04 1.22 1.35 1nxcA1 HIS 207 H 0.31 0.45 -0.35 -0.55 8.41 8.28 1nxcA1 HIS 207 HA 0.12 0.03 0.42 -0.75 4.63 4.44 1nxcA1 HIS 207 HB2 0.13 0.04 0.09 -0.04 3.26 3.47 1nxcA1 HIS 207 HB3 0.30 0.13 0.15 -0.04 3.20 3.74 1nxcA1 HIS 207 HD2 -0.36 -0.08 -0.23 -0.04 6.97 6.25 1nxcA1 HIS 207 HE1 -0.06 0.06 0.07 -0.04 7.75 7.77 1nxcA1 ALA 208 H 0.42 0.55 -0.07 -0.55 8.40 8.76 1nxcA1 ALA 208 HA 0.27 -0.03 0.40 -0.75 4.34 4.22 1nxcA1 ALA 208 HB3 0.41 0.00 0.05 -0.04 1.41 1.84 1nxcA1 TRP 209 H 0.39 0.78 -0.07 -0.55 7.97 8.52 1nxcA1 TRP 209 HA 0.15 -0.02 0.42 -0.75 4.62 4.41 1nxcA1 TRP 209 HB2 0.07 0.01 0.05 -0.04 3.23 3.32 1nxcA1 TRP 209 HB3 0.08 0.09 0.09 -0.04 3.23 3.44 1nxcA1 TRP 209 HD1 0.05 0.03 -0.15 -0.04 7.22 7.11 1nxcA1 TRP 209 HE1 0.07 -0.02 -0.06 -0.04 10.20 10.15 1nxcA1 TRP 209 HE3 0.02 -0.01 -0.06 -0.04 7.59 7.50 1nxcA1 TRP 209 HZ2 0.40 0.04 -0.05 -0.04 7.44 7.79 1nxcA1 TRP 209 HZ3 -0.12 0.06 -0.16 -0.04 7.13 6.87 1nxcA1 TRP 209 HH2 0.14 -0.03 -0.03 -0.04 7.19 7.23 1nxcA1 ASN 210 H 0.21 0.65 -0.08 -0.55 8.53 8.77 1nxcA1 ASN 210 HA -0.13 -0.02 0.37 -0.75 4.76 4.23 1nxcA1 ASN 210 HB2 0.04 0.21 0.15 -0.04 2.88 3.24 1nxcA1 ASN 210 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.69 1nxcA1 ASN 210 HD21 0.10 -0.07 0.00 -0.04 7.03 7.03 1nxcA1 ASN 210 HD22 0.07 0.02 -0.02 -0.04 7.74 7.77 1nxcA1 ASN 211 H -0.04 0.42 -0.36 -0.55 8.53 8.00 1nxcA1 ASN 211 HA -0.13 0.05 0.53 -0.75 4.76 4.45 1nxcA1 ASN 211 HB2 -0.11 0.13 0.03 -0.04 2.88 2.89 1nxcA1 ASN 211 HB3 0.04 0.16 -0.10 -0.04 2.79 2.86 1nxcA1 ASN 211 HD21 -0.34 0.02 0.03 -0.04 7.03 6.69 1nxcA1 ASN 211 HD22 -0.67 0.37 0.05 -0.04 7.74 7.45 1nxcA1 TYR 212 H 0.07 0.51 -0.14 -0.55 8.29 8.18 1nxcA1 TYR 212 HA -0.04 -0.03 0.40 -0.75 4.56 4.14 1nxcA1 TYR 212 HB2 -0.04 -0.03 0.07 -0.04 3.06 3.02 1nxcA1 TYR 212 HB3 -0.22 0.15 0.15 -0.04 2.98 3.02 1nxcA1 TYR 212 HD2 -0.39 0.01 -0.21 -0.04 7.15 6.52 1nxcA1 TYR 212 HE2 -0.37 0.02 -0.26 -0.04 6.85 6.20 1nxcA1 LYS 213 H -0.34 0.66 -0.17 -0.55 8.42 8.02 1nxcA1 LYS 213 HA -0.23 -0.08 0.39 -0.75 4.32 3.65 1nxcA1 LYS 213 HB2 -0.69 -0.04 0.04 -0.04 1.87 1.13 1nxcA1 LYS 213 HB3 -0.45 0.13 0.08 -0.04 1.79 1.52 1nxcA1 LYS 213 HG2 -0.50 0.06 -0.23 -0.04 1.46 0.74 1nxcA1 LYS 213 HG3 -1.00 -0.07 0.02 -0.04 1.46 0.37 1nxcA1 ARG 214 H -0.34 0.40 -0.32 -0.55 8.46 7.65 1nxcA1 ARG 214 HA -0.38 0.01 0.42 -0.75 4.34 3.64 1nxcA1 ARG 214 HB2 -0.42 0.03 0.12 -0.04 1.90 1.59 1nxcA1 ARG 214 HB3 -0.75 0.07 0.18 -0.04 1.80 1.26 1nxcA1 ARG 214 HG2 -0.78 -0.03 -0.01 -0.04 1.67 0.80 1nxcA1 ARG 214 HG3 -1.69 0.02 -0.21 -0.04 1.67 -0.24 1nxcA1 ARG 214 HD2 -0.37 0.01 0.13 -0.04 3.22 2.95 1nxcA1 ARG 214 HD3 -0.30 -0.03 0.03 -0.04 3.22 2.87 1nxcA1 TYR 215 H -0.23 0.36 -0.18 -0.55 8.29 7.69 1nxcA1 TYR 215 HA -0.10 0.22 0.83 -0.75 4.56 4.76 1nxcA1 TYR 215 HB2 -0.10 0.00 -0.12 -0.04 3.06 2.80 1nxcA1 TYR 215 HB3 -0.07 0.06 -0.31 -0.04 2.98 2.62 1nxcA1 TYR 215 HD2 -0.08 0.10 -0.00 -0.04 7.15 7.13 1nxcA1 TYR 215 HE2 -0.07 -0.02 -0.00 -0.04 6.85 6.72 1nxcA1 ALA 216 H -0.28 0.49 -0.04 -0.55 8.40 8.02 1nxcA1 ALA 216 HA -0.10 0.13 0.76 -0.75 4.34 4.37 1nxcA1 ALA 216 HB3 -0.13 -0.00 -0.15 -0.04 1.41 1.08 1nxcA1 TRP 217 H -0.14 0.24 -0.05 -0.55 7.97 7.47 1nxcA1 TRP 217 HA -0.78 -0.06 0.23 -0.75 4.62 3.26 1nxcA1 TRP 217 HB2 -0.38 0.27 0.19 -0.04 3.23 3.27 1nxcA1 TRP 217 HB3 -0.24 0.01 0.10 -0.04 3.23 3.05 1nxcA1 TRP 217 HD1 -0.05 0.01 -0.11 -0.04 7.22 7.02 1nxcA1 TRP 217 HE1 0.23 0.01 -0.06 -0.04 10.20 10.34 1nxcA1 TRP 217 HE3 -0.52 -0.01 -0.05 -0.04 7.59 6.97 1nxcA1 TRP 217 HZ2 0.20 0.10 -0.09 -0.04 7.44 7.62 1nxcA1 TRP 217 HZ3 -0.60 -0.01 -0.08 -0.04 7.13 6.41 1nxcA1 TRP 217 HH2 0.29 -0.02 -0.20 -0.04 7.19 7.22 1nxcA1 GLY 218 H -1.14 0.08 0.14 -0.55 8.43 6.96 1nxcA1 GLY 218 HA2 -1.42 -0.05 0.36 -0.51 4.01 2.40 1nxcA1 GLY 218 HA3 -0.36 0.17 0.61 -0.51 4.01 3.92 1nxcA1 LEU 219 H -0.20 0.60 -0.37 -0.55 8.37 7.85 1nxcA1 LEU 219 HA 0.01 0.09 0.65 -0.75 4.35 4.34 1nxcA1 LEU 219 HB2 -0.02 0.17 0.11 -0.04 1.64 1.87 1nxcA1 LEU 219 HB3 0.04 -0.14 0.13 -0.04 1.64 1.63 1nxcA1 LEU 219 HG -0.05 0.13 -0.16 -0.04 1.64 1.52 1nxcA1 LEU 219 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1nxcA1 LEU 219 HD23 0.02 0.00 -0.04 -0.04 0.89 0.82 1nxcA1 ASN 220 H 0.09 0.21 0.22 -0.55 8.53 8.51 1nxcA1 ASN 220 HA -0.01 -0.27 0.41 -0.75 4.76 4.13 1nxcA1 ASN 220 HB2 0.22 0.10 0.32 -0.04 2.88 3.48 1nxcA1 ASN 220 HB3 0.20 -0.09 0.10 -0.04 2.79 2.96 1nxcA1 ASN 220 HD21 0.26 0.54 -0.02 -0.04 7.03 7.77 1nxcA1 ASN 220 HD22 0.31 -0.08 0.05 -0.04 7.74 7.99 1nxcA1 GLU 221 H 0.16 0.38 0.19 -0.55 8.60 8.79 1nxcA1 GLU 221 HA 0.09 0.13 0.75 -0.75 4.29 4.51 1nxcA1 GLU 221 HB2 0.28 -0.03 -0.01 -0.04 2.09 2.29 1nxcA1 GLU 221 HB3 0.09 0.16 0.14 -0.04 1.99 2.34 1nxcA1 GLU 221 HG2 0.03 0.04 0.11 -0.04 2.34 2.48 1nxcA1 GLU 221 HG3 0.16 -0.04 -0.50 -0.04 2.34 1.93 1nxcA1 LEU 222 H 0.12 0.25 0.22 -0.55 8.37 8.41 1nxcA1 LEU 222 HA 0.10 0.26 0.84 -0.75 4.35 4.80 1nxcA1 LEU 222 HB2 0.23 0.02 -0.02 -0.04 1.64 1.83 1nxcA1 LEU 222 HB3 0.13 -0.07 0.11 -0.04 1.64 1.77 1nxcA1 LEU 222 HG 0.02 -0.16 -0.72 -0.04 1.64 0.73 1nxcA1 LEU 222 HD13 0.07 0.07 -0.15 -0.04 0.93 0.87 1nxcA1 LEU 222 HD23 0.08 0.08 -0.12 -0.04 0.89 0.89 1nxcA1 LYS 223 H 0.03 0.86 0.16 -0.55 8.42 8.92 1nxcA1 LYS 223 HA -0.06 0.22 0.66 -0.75 4.32 4.39 1nxcA1 LYS 223 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.85 1nxcA1 LYS 223 HB3 -0.03 -0.11 0.08 -0.04 1.79 1.69 1nxcA1 LYS 223 HG2 0.05 0.07 -0.01 -0.04 1.46 1.53 1nxcA1 LYS 223 HG3 0.12 0.02 -0.50 -0.04 1.46 1.06 1nxcA1 LYS 223 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 1nxcA1 LYS 223 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1nxcA1 LYS 223 HE2 0.14 0.18 0.12 -0.04 2.99 3.38 1nxcA1 LYS 223 HE3 0.08 -0.02 0.02 -0.04 2.99 3.02 1nxcA1 PRO 224 HA -0.10 0.31 0.27 -0.51 4.44 4.41 1nxcA1 PRO 224 HB2 -0.12 -0.03 -0.54 -0.04 2.28 1.55 1nxcA1 PRO 224 HB3 -0.05 0.09 -0.26 -0.04 2.02 1.76 1nxcA1 PRO 224 HG2 -0.12 -0.08 -0.25 -0.04 2.03 1.54 1nxcA1 PRO 224 HG3 -0.08 0.36 -0.42 -0.04 2.03 1.85 1nxcA1 PRO 224 HD2 -0.08 -0.05 -0.36 -0.04 3.68 3.15 1nxcA1 PRO 224 HD3 -0.06 0.22 -0.18 -0.04 3.65 3.59 1nxcA1 ILE 225 H -0.11 0.01 -0.20 -0.55 8.25 7.41 1nxcA1 ILE 225 HA -0.15 0.15 0.63 -0.75 4.18 4.07 1nxcA1 ILE 225 HB -0.06 -0.04 0.02 -0.04 1.89 1.77 1nxcA1 ILE 225 HG12 -0.12 -0.15 -0.05 -0.04 1.49 1.12 1nxcA1 ILE 225 HG13 -0.02 0.02 -0.06 -0.04 1.21 1.11 1nxcA1 ILE 225 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 1nxcA1 ILE 225 HD13 -0.41 0.03 -0.12 -0.04 0.88 0.34 1nxcA1 SER 226 H -0.08 -0.03 -0.14 -0.55 8.46 7.66 1nxcA1 SER 226 HA -0.08 0.12 0.40 -0.75 4.49 4.18 1nxcA1 SER 226 HB2 -0.05 -0.03 -0.04 -0.04 3.95 3.79 1nxcA1 SER 226 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.88 1nxcA1 LYS 227 H -0.19 0.10 -0.48 -0.55 8.42 7.30 1nxcA1 LYS 227 HA -0.42 0.06 0.29 -0.75 4.32 3.50 1nxcA1 LYS 227 HB2 -0.41 0.10 -0.21 -0.04 1.87 1.30 1nxcA1 LYS 227 HB3 -1.24 -0.02 0.15 -0.04 1.79 0.64 1nxcA1 LYS 227 HG2 -1.10 0.01 0.00 -0.04 1.46 0.33 1nxcA1 LYS 227 HG3 -0.41 0.06 -0.26 -0.04 1.46 0.81 1nxcA1 LYS 227 HD2 -0.29 0.01 -0.09 -0.04 1.69 1.29 1nxcA1 LYS 227 HD3 -0.55 -0.02 -0.04 -0.04 1.68 1.03 1nxcA1 LYS 227 HE2 -0.16 0.01 -0.09 -0.04 2.99 2.71 1nxcA1 LYS 227 HE3 -0.18 -0.00 -0.02 -0.04 2.99 2.74 1nxcA1 GLU 228 H -0.07 0.20 0.08 -0.55 8.60 8.27 1nxcA1 GLU 228 HA 0.01 0.30 0.72 -0.75 4.29 4.56 1nxcA1 GLU 228 HB2 -0.00 -0.10 -0.10 -0.04 2.09 1.85 1nxcA1 GLU 228 HB3 0.01 -0.06 0.16 -0.04 1.99 2.05 1nxcA1 GLU 228 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 1nxcA1 GLU 228 HG3 -0.05 0.23 -0.62 -0.04 2.34 1.86 1nxcA1 GLY 229 H 0.02 0.16 0.19 -0.55 8.43 8.25 1nxcA1 GLY 229 HA2 0.06 0.20 0.78 -0.51 4.01 4.54 1nxcA1 GLY 229 HA3 0.03 0.01 0.38 -0.51 4.01 3.93 1nxcA1 HIS 230 H 0.16 0.61 0.19 -0.55 8.41 8.83 1nxcA1 HIS 230 HA 0.04 0.16 0.68 -0.75 4.63 4.76 1nxcA1 HIS 230 HB2 0.03 0.11 -0.33 -0.04 3.26 3.02 1nxcA1 HIS 230 HB3 0.06 -0.12 -0.21 -0.04 3.20 2.88 1nxcA1 HIS 230 HD2 0.07 -0.11 -0.19 -0.04 6.97 6.70 1nxcA1 HIS 230 HE1 0.01 0.04 -0.06 -0.04 7.75 7.69 1nxcA1 SER 231 H -0.28 0.26 -0.01 -0.55 8.46 7.88 1nxcA1 SER 231 HA 0.07 0.08 0.94 -0.75 4.49 4.82 1nxcA1 SER 231 HB2 -0.03 0.01 0.15 -0.04 3.95 4.04 1nxcA1 SER 231 HB3 0.04 0.16 0.05 -0.04 3.93 4.14 1nxcA1 SER 232 H 0.09 0.12 0.00 -0.55 8.46 8.13 1nxcA1 SER 232 HA -0.10 0.09 0.48 -0.75 4.49 4.20 1nxcA1 SER 232 HB2 0.07 0.06 0.07 -0.04 3.95 4.12 1nxcA1 SER 232 HB3 -0.16 0.02 0.11 -0.04 3.93 3.85 1nxcA1 SER 233 H -0.02 0.15 0.21 -0.55 8.46 8.26 1nxcA1 SER 233 HA 0.02 0.22 0.43 -0.75 4.49 4.41 1nxcA1 SER 233 HB2 0.06 0.04 0.12 -0.04 3.95 4.13 1nxcA1 SER 233 HB3 0.04 0.09 0.15 -0.04 3.93 4.16 1nxcA1 LEU 234 H -0.16 0.01 -0.33 -0.55 8.37 7.34 1nxcA1 LEU 234 HA 0.05 0.07 0.45 -0.75 4.35 4.17 1nxcA1 LEU 234 HB2 -0.80 0.03 -0.02 -0.04 1.64 0.80 1nxcA1 LEU 234 HB3 -0.09 -0.04 0.08 -0.04 1.64 1.55 1nxcA1 LEU 234 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 1nxcA1 LEU 234 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 1nxcA1 LEU 234 HD23 0.33 0.01 0.02 -0.04 0.89 1.21 1nxcA1 PHE 235 H -0.12 0.38 -0.36 -0.55 8.34 7.69 1nxcA1 PHE 235 HA 0.13 0.11 0.76 -0.75 4.62 4.87 1nxcA1 PHE 235 HB2 0.14 0.18 -0.03 -0.04 3.15 3.39 1nxcA1 PHE 235 HB3 0.21 0.02 0.04 -0.04 3.06 3.29 1nxcA1 PHE 235 HD2 0.21 0.07 -0.10 -0.04 7.28 7.42 1nxcA1 PHE 235 HE2 0.15 -0.01 -0.09 -0.04 7.38 7.39 1nxcA1 PHE 235 HZ 0.13 -0.04 -0.04 -0.04 7.32 7.32 1nxcA1 GLY 236 H 0.09 0.23 -0.21 -0.55 8.43 7.99 1nxcA1 GLY 236 HA2 0.06 0.04 0.33 -0.51 4.01 3.93 1nxcA1 GLY 236 HA3 0.07 -0.02 0.23 -0.51 4.01 3.79 1nxcA1 ASN 237 H 0.06 0.06 0.08 -0.55 8.53 8.18 1nxcA1 ASN 237 HA 0.07 0.19 0.70 -0.75 4.76 4.96 1nxcA1 ASN 237 HB2 0.03 -0.09 -0.05 -0.04 2.88 2.73 1nxcA1 ASN 237 HB3 0.03 0.05 0.10 -0.04 2.79 2.93 1nxcA1 ASN 237 HD21 0.02 0.04 -0.06 -0.04 7.03 6.99 1nxcA1 ASN 237 HD22 0.02 -0.11 -0.13 -0.04 7.74 7.48 1nxcA1 ILE 238 H 0.08 0.30 -0.01 -0.55 8.25 8.07 1nxcA1 ILE 238 HA 0.01 0.16 0.65 -0.75 4.18 4.25 1nxcA1 ILE 238 HB -0.08 -0.02 0.06 -0.04 1.89 1.81 1nxcA1 ILE 238 HG12 0.06 0.07 0.08 -0.04 1.49 1.66 1nxcA1 ILE 238 HG13 0.03 -0.07 0.08 -0.04 1.21 1.21 1nxcA1 ILE 238 HG23 -0.32 0.05 0.01 -0.04 0.93 0.62 1nxcA1 ILE 238 HD13 -0.11 -0.02 0.01 -0.04 0.88 0.72 1nxcA1 LYS 239 H 0.11 0.15 0.20 -0.55 8.42 8.33 1nxcA1 LYS 239 HA 0.16 0.07 0.84 -0.75 4.32 4.64 1nxcA1 LYS 239 HB2 0.36 -0.00 0.10 -0.04 1.87 2.29 1nxcA1 LYS 239 HB3 0.39 0.26 0.16 -0.04 1.79 2.56 1nxcA1 LYS 239 HG2 0.10 0.09 -0.10 -0.04 1.46 1.51 1nxcA1 LYS 239 HG3 0.14 0.02 0.03 -0.04 1.46 1.61 1nxcA1 LYS 239 HD2 0.10 0.08 0.03 -0.04 1.69 1.86 1nxcA1 LYS 239 HD3 0.10 -0.02 -0.04 -0.04 1.68 1.68 1nxcA1 LYS 239 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 1nxcA1 LYS 239 HE3 0.05 -0.06 -0.03 -0.04 2.99 2.91 1nxcA1 GLY 240 H 0.00 0.26 -0.14 -0.55 8.43 8.00 1nxcA1 GLY 240 HA2 -0.47 0.07 0.08 -0.51 4.01 3.18 1nxcA1 GLY 240 HA3 -0.45 0.09 0.11 -0.51 4.01 3.25 1nxcA1 ALA 241 H -0.04 0.09 -0.15 -0.55 8.40 7.75 1nxcA1 ALA 241 HA -0.88 0.08 0.31 -0.75 4.34 3.09 1nxcA1 ALA 241 HB3 -0.57 0.03 0.08 -0.04 1.41 0.91 1nxcA1 THR 242 H -0.30 0.43 -0.01 -0.55 8.28 7.86 1nxcA1 THR 242 HA -0.23 -0.04 0.41 -0.75 4.39 3.78 1nxcA1 THR 242 HB -1.06 0.07 0.01 -0.04 4.32 3.30 1nxcA1 THR 242 HG23 -0.48 -0.00 -0.10 -0.04 1.22 0.59 1nxcA1 ILE 243 H -0.41 0.12 -0.29 -0.55 8.25 7.12 1nxcA1 ILE 243 HA 0.23 0.04 0.41 -0.75 4.18 4.11 1nxcA1 ILE 243 HB -0.47 0.15 0.12 -0.04 1.89 1.65 1nxcA1 ILE 243 HG12 -0.46 0.02 -0.02 -0.04 1.49 1.00 1nxcA1 ILE 243 HG13 -0.59 -0.07 -0.01 -0.04 1.21 0.50 1nxcA1 ILE 243 HG23 0.04 0.01 -0.10 -0.04 0.93 0.84 1nxcA1 ILE 243 HD13 -2.23 -0.02 0.02 -0.04 0.88 -1.39 1nxcA1 VAL 244 H -0.19 0.54 -0.09 -0.55 8.24 7.95 1nxcA1 VAL 244 HA -0.04 0.05 0.32 -0.75 4.13 3.71 1nxcA1 VAL 244 HB -0.40 0.02 0.08 -0.04 2.12 1.78 1nxcA1 VAL 244 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.84 1nxcA1 VAL 244 HG23 0.24 0.02 -0.02 -0.04 0.95 1.14 1nxcA1 ASP 245 H -0.21 0.59 -0.05 -0.55 8.40 8.18 1nxcA1 ASP 245 HA 0.07 0.08 0.39 -0.75 4.63 4.41 1nxcA1 ASP 245 HB2 -0.14 0.19 0.13 -0.04 2.71 2.84 1nxcA1 ASP 245 HB3 -0.02 -0.01 -0.06 -0.04 2.70 2.58 1nxcA1 ALA 246 H -0.03 0.41 -0.43 -0.55 8.40 7.80 1nxcA1 ALA 246 HA -0.03 0.10 0.50 -0.75 4.34 4.15 1nxcA1 ALA 246 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.37 1nxcA1 LEU 247 H -0.07 0.42 -0.27 -0.55 8.37 7.91 1nxcA1 LEU 247 HA -0.05 -0.01 0.24 -0.75 4.35 3.77 1nxcA1 LEU 247 HB2 -0.14 0.12 0.15 -0.04 1.64 1.72 1nxcA1 LEU 247 HB3 -0.10 -0.04 -0.03 -0.04 1.64 1.43 1nxcA1 LEU 247 HG -0.08 0.24 0.10 -0.04 1.64 1.87 1nxcA1 LEU 247 HD13 -0.26 0.00 -0.04 -0.04 0.93 0.60 1nxcA1 LEU 247 HD23 -0.24 -0.03 -0.06 -0.04 0.89 0.52 1nxcA1 ASP 248 H -0.02 0.21 -0.16 -0.55 8.40 7.89 1nxcA1 ASP 248 HA 0.01 0.07 0.48 -0.75 4.63 4.44 1nxcA1 ASP 248 HB2 -0.05 0.06 0.04 -0.04 2.71 2.72 1nxcA1 ASP 248 HB3 -0.05 -0.02 -0.02 -0.04 2.70 2.57 1nxcA1 THR 249 H -0.04 0.16 -0.20 -0.55 8.28 7.66 1nxcA1 THR 249 HA -0.11 0.08 0.47 -0.75 4.39 4.08 1nxcA1 THR 249 HB -0.12 0.02 0.10 -0.04 4.32 4.28 1nxcA1 THR 249 HG23 -0.16 -0.01 -0.11 -0.04 1.22 0.90 1nxcA1 LEU 250 H -0.14 0.60 -0.11 -0.55 8.37 8.18 1nxcA1 LEU 250 HA -0.23 -0.03 0.40 -0.75 4.35 3.75 1nxcA1 LEU 250 HB2 -0.02 0.20 0.10 -0.04 1.64 1.87 1nxcA1 LEU 250 HB3 -0.17 -0.02 -0.00 -0.04 1.64 1.40 1nxcA1 LEU 250 HG -0.52 0.13 -0.02 -0.04 1.64 1.19 1nxcA1 LEU 250 HD13 -1.08 -0.03 -0.22 -0.04 0.93 -0.44 1nxcA1 LEU 250 HD23 -0.83 -0.04 -0.05 -0.04 0.89 -0.06 1nxcA1 PHE 251 H 0.08 0.49 -0.21 -0.55 8.34 8.15 1nxcA1 PHE 251 HA -0.33 -0.07 0.20 -0.75 4.62 3.66 1nxcA1 PHE 251 HB2 -0.51 0.02 0.10 -0.04 3.15 2.72 1nxcA1 PHE 251 HB3 -0.23 0.12 0.14 -0.04 3.06 3.05 1nxcA1 PHE 251 HD2 -0.97 -0.00 -0.14 -0.04 7.28 6.12 1nxcA1 PHE 251 HE2 -0.22 -0.01 -0.05 -0.04 7.38 7.06 1nxcA1 PHE 251 HZ -0.09 0.07 -0.04 -0.04 7.32 7.22 1nxcA1 ILE 252 H -0.02 0.52 -0.11 -0.55 8.25 8.09 1nxcA1 ILE 252 HA -0.03 0.13 0.32 -0.75 4.18 3.85 1nxcA1 ILE 252 HB 0.02 -0.01 0.05 -0.04 1.89 1.92 1nxcA1 ILE 252 HG12 -0.09 0.06 0.12 -0.04 1.49 1.54 1nxcA1 ILE 252 HG13 -0.16 0.02 -0.19 -0.04 1.21 0.84 1nxcA1 ILE 252 HG23 -0.02 0.05 0.03 -0.04 0.93 0.94 1nxcA1 ILE 252 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.81 1nxcA1 MET 253 H -0.24 0.42 -0.29 -0.55 8.47 7.81 1nxcA1 MET 253 HA -0.39 0.12 0.62 -0.75 4.52 4.12 1nxcA1 MET 253 HB2 -0.30 0.04 0.10 -0.04 2.15 1.95 1nxcA1 MET 253 HB3 -0.32 -0.10 0.14 -0.04 2.03 1.70 1nxcA1 MET 253 HG2 -1.83 -0.01 -0.02 -0.04 2.63 0.73 1nxcA1 MET 253 HG3 -0.63 0.14 0.00 -0.04 2.56 2.03 1nxcA1 MET 253 HE3 -0.19 -0.02 -0.16 -0.04 2.10 1.68 1nxcA1 GLY 254 H -0.23 0.49 -0.52 -0.55 8.43 7.62 1nxcA1 GLY 254 HA2 -0.26 0.06 0.28 -0.51 4.01 3.59 1nxcA1 GLY 254 HA3 -0.12 0.04 0.47 -0.51 4.01 3.89 1nxcA1 MET 255 H -0.18 0.63 -0.18 -0.55 8.47 8.19 1nxcA1 MET 255 HA -0.07 0.05 0.54 -0.75 4.52 4.29 1nxcA1 MET 255 HB2 -0.17 0.07 0.17 -0.04 2.15 2.18 1nxcA1 MET 255 HB3 -0.13 -0.16 0.09 -0.04 2.03 1.78 1nxcA1 MET 255 HG2 -0.07 -0.02 -0.07 -0.04 2.63 2.43 1nxcA1 MET 255 HG3 -0.13 0.17 -0.23 -0.04 2.56 2.33 1nxcA1 MET 255 HE3 -0.08 -0.03 -0.10 -0.04 2.10 1.85 1nxcA1 LYS 256 H -0.06 0.40 0.11 -0.55 8.42 8.31 1nxcA1 LYS 256 HA -0.01 0.12 0.14 -0.75 4.32 3.82 1nxcA1 LYS 256 HB2 -0.04 0.01 0.09 -0.04 1.87 1.88 1nxcA1 LYS 256 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.73 1nxcA1 LYS 256 HG2 -0.20 0.10 -0.17 -0.04 1.46 1.15 1nxcA1 LYS 256 HG3 -0.16 0.03 -0.02 -0.04 1.46 1.27 1nxcA1 LYS 256 HD2 -0.30 -0.01 -0.05 -0.04 1.69 1.30 1nxcA1 LYS 256 HD3 -0.41 -0.07 -0.21 -0.04 1.68 0.96 1nxcA1 LYS 256 HE2 -1.84 0.04 -0.02 -0.04 2.99 1.14 1nxcA1 LYS 256 HE3 -0.63 0.03 -0.02 -0.04 2.99 2.33 1nxcA1 THR 257 H 0.02 0.15 0.03 -0.55 8.28 7.93 1nxcA1 THR 257 HA 0.08 0.11 0.50 -0.75 4.39 4.33 1nxcA1 THR 257 HB 0.05 -0.02 0.05 -0.04 4.32 4.36 1nxcA1 THR 257 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 1nxcA1 GLU 258 H 0.05 0.11 -0.32 -0.55 8.60 7.89 1nxcA1 GLU 258 HA 0.25 0.05 0.38 -0.75 4.29 4.21 1nxcA1 GLU 258 HB2 -0.14 0.17 0.03 -0.04 2.09 2.10 1nxcA1 GLU 258 HB3 -0.39 0.01 -0.04 -0.04 1.99 1.53 1nxcA1 GLU 258 HG2 0.05 0.04 -0.04 -0.04 2.34 2.35 1nxcA1 GLU 258 HG3 0.24 -0.00 -0.04 -0.04 2.34 2.50 1nxcA1 PHE 259 H 0.17 0.42 -0.21 -0.55 8.34 8.17 1nxcA1 PHE 259 HA 0.02 0.02 0.38 -0.75 4.62 4.29 1nxcA1 PHE 259 HB2 -0.01 0.09 -0.00 -0.04 3.15 3.19 1nxcA1 PHE 259 HB3 0.06 0.09 0.08 -0.04 3.06 3.25 1nxcA1 PHE 259 HD2 0.11 0.07 -0.07 -0.04 7.28 7.35 1nxcA1 PHE 259 HE2 0.08 -0.02 -0.07 -0.04 7.38 7.33 1nxcA1 PHE 259 HZ -0.08 0.05 -0.00 -0.04 7.32 7.25 1nxcA1 GLN 260 H 0.25 0.52 -0.21 -0.55 8.47 8.48 1nxcA1 GLN 260 HA 0.16 0.03 0.58 -0.75 4.36 4.37 1nxcA1 GLN 260 HB2 0.15 0.11 0.18 -0.04 2.15 2.54 1nxcA1 GLN 260 HB3 0.13 -0.05 0.03 -0.04 2.02 2.09 1nxcA1 GLN 260 HG2 0.26 0.15 0.05 -0.04 2.40 2.82 1nxcA1 GLN 260 HG3 0.14 -0.03 0.01 -0.04 2.39 2.46 1nxcA1 GLN 260 HE21 0.30 -0.01 -0.03 -0.04 6.97 7.19 1nxcA1 GLN 260 HE22 0.38 0.04 -0.05 -0.04 7.69 8.02 1nxcA1 GLU 261 H 0.20 0.48 -0.13 -0.55 8.60 8.60 1nxcA1 GLU 261 HA 0.22 0.03 0.45 -0.75 4.29 4.23 1nxcA1 GLU 261 HB2 0.29 0.10 0.12 -0.04 2.09 2.56 1nxcA1 GLU 261 HB3 0.16 -0.04 -0.01 -0.04 1.99 2.06 1nxcA1 GLU 261 HG2 0.06 -0.03 0.02 -0.04 2.34 2.35 1nxcA1 GLU 261 HG3 0.11 0.14 0.05 -0.04 2.34 2.60 1nxcA1 ALA 262 H 0.33 0.50 -0.23 -0.55 8.40 8.44 1nxcA1 ALA 262 HA 0.59 -0.02 0.41 -0.75 4.34 4.57 1nxcA1 ALA 262 HB3 0.25 0.04 0.07 -0.04 1.41 1.73 1nxcA1 LYS 263 H 0.06 0.57 -0.12 -0.55 8.42 8.38 1nxcA1 LYS 263 HA 0.13 -0.02 0.41 -0.75 4.32 4.10 1nxcA1 LYS 263 HB2 -0.04 0.09 0.13 -0.04 1.87 2.02 1nxcA1 LYS 263 HB3 0.04 0.11 0.16 -0.04 1.79 2.06 1nxcA1 LYS 263 HG2 -0.16 -0.04 -0.13 -0.04 1.46 1.09 1nxcA1 LYS 263 HG3 -0.57 -0.06 0.01 -0.04 1.46 0.81 1nxcA1 LYS 263 HD2 -0.17 -0.08 -0.02 -0.04 1.69 1.37 1nxcA1 LYS 263 HD3 0.08 0.06 -0.01 -0.04 1.68 1.76 1nxcA1 LYS 263 HE2 0.00 0.07 -0.07 -0.04 2.99 2.95 1nxcA1 LYS 263 HE3 -0.08 -0.05 -0.05 -0.04 2.99 2.76 1nxcA1 SER 264 H 0.18 0.54 -0.22 -0.55 8.46 8.42 1nxcA1 SER 264 HA 0.06 0.01 0.41 -0.75 4.49 4.21 1nxcA1 SER 264 HB2 0.23 0.10 0.15 -0.04 3.95 4.38 1nxcA1 SER 264 HB3 0.14 -0.04 0.04 -0.04 3.93 4.02 1nxcA1 TRP 265 H 0.51 0.46 -0.23 -0.55 7.97 8.16 1nxcA1 TRP 265 HA 0.32 0.04 0.41 -0.75 4.62 4.63 1nxcA1 TRP 265 HB2 0.48 0.03 0.09 -0.04 3.23 3.78 1nxcA1 TRP 265 HB3 0.12 0.12 0.13 -0.04 3.23 3.55 1nxcA1 TRP 265 HD1 0.09 0.03 -0.03 -0.04 7.22 7.26 1nxcA1 TRP 265 HE1 -0.44 0.05 -0.03 -0.04 10.20 9.74 1nxcA1 TRP 265 HE3 -0.02 0.11 -0.26 -0.04 7.59 7.37 1nxcA1 TRP 265 HZ2 -0.14 0.09 -0.04 -0.04 7.44 7.31 1nxcA1 TRP 265 HZ3 0.01 0.02 -0.12 -0.04 7.13 7.00 1nxcA1 TRP 265 HH2 -0.02 0.02 -0.43 -0.04 7.19 6.71 1nxcA1 ILE 266 H 0.36 0.49 -0.18 -0.55 8.25 8.37 1nxcA1 ILE 266 HA -0.05 -0.06 0.40 -0.75 4.18 3.72 1nxcA1 ILE 266 HB 0.17 0.12 0.16 -0.04 1.89 2.29 1nxcA1 ILE 266 HG12 0.48 -0.06 -0.02 -0.04 1.49 1.85 1nxcA1 ILE 266 HG13 0.60 0.08 0.01 -0.04 1.21 1.86 1nxcA1 ILE 266 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.84 1nxcA1 ILE 266 HD13 0.33 -0.02 -0.15 -0.04 0.88 0.99 1nxcA1 LYS 267 H -0.05 0.53 -0.11 -0.55 8.42 8.24 1nxcA1 LYS 267 HA -0.15 -0.00 0.34 -0.75 4.32 3.76 1nxcA1 LYS 267 HB2 -0.12 -0.03 0.11 -0.04 1.87 1.79 1nxcA1 LYS 267 HB3 -0.10 0.11 0.11 -0.04 1.79 1.87 1nxcA1 LYS 268 H -0.27 0.32 -0.32 -0.55 8.42 7.59 1nxcA1 LYS 268 HA -0.39 0.09 0.59 -0.75 4.32 3.85 1nxcA1 TYR 269 H -0.65 0.35 -0.03 -0.55 8.29 7.40 1nxcA1 TYR 269 HA -0.43 0.19 0.83 -0.75 4.56 4.39 1nxcA1 TYR 269 HB2 -2.28 0.10 0.02 -0.04 3.06 0.86 1nxcA1 TYR 269 HB3 -0.77 -0.08 0.03 -0.04 2.98 2.11 1nxcA1 TYR 269 HD2 -0.49 0.03 0.01 -0.04 7.15 6.66 1nxcA1 TYR 269 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 1nxcA1 LEU 270 H -0.58 0.43 0.16 -0.55 8.37 7.83 1nxcA1 LEU 270 HA -0.31 0.01 0.63 -0.75 4.35 3.92 1nxcA1 LEU 270 HB2 -0.06 -0.07 0.11 -0.04 1.64 1.58 1nxcA1 LEU 270 HB3 -0.20 0.12 0.20 -0.04 1.64 1.71 1nxcA1 LEU 270 HG -0.67 -0.02 -0.26 -0.04 1.64 0.65 1nxcA1 LEU 270 HD13 0.26 -0.03 -0.01 -0.04 0.93 1.10 1nxcA1 LEU 270 HD23 0.33 -0.02 -0.05 -0.04 0.89 1.11 1nxcA1 ASP 271 H -0.33 0.20 0.23 -0.55 8.40 7.95 1nxcA1 ASP 271 HA -0.39 0.11 0.80 -0.75 4.63 4.40 1nxcA1 ASP 271 HB2 -0.19 0.14 -0.20 -0.04 2.71 2.41 1nxcA1 ASP 271 HB3 -0.14 0.00 0.07 -0.04 2.70 2.59 1nxcA1 PHE 272 H -0.23 0.20 0.10 -0.55 8.34 7.86 1nxcA1 PHE 272 HA -0.06 0.14 0.78 -0.75 4.62 4.73 1nxcA1 PHE 272 HB2 -0.02 0.06 -0.02 -0.04 3.15 3.12 1nxcA1 PHE 272 HB3 -0.03 0.01 0.11 -0.04 3.06 3.11 1nxcA1 PHE 272 HD2 -0.09 0.01 -0.10 -0.04 7.28 7.06 1nxcA1 PHE 272 HE2 -0.13 0.02 -0.06 -0.04 7.38 7.17 1nxcA1 PHE 272 HZ 0.08 -0.00 -0.14 -0.04 7.32 7.22 1nxcA1 ASN 273 H 0.00 0.06 -0.12 -0.55 8.53 7.93 1nxcA1 ASN 273 HA 0.05 0.18 0.60 -0.75 4.76 4.84 1nxcA1 ASN 273 HB2 0.02 0.01 0.08 -0.04 2.88 2.95 1nxcA1 ASN 273 HB3 -0.01 -0.00 0.16 -0.04 2.79 2.90 1nxcA1 ASN 273 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.98 1nxcA1 ASN 273 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1nxcA1 VAL 274 H 0.04 0.44 -0.04 -0.55 8.24 8.13 1nxcA1 VAL 274 HA 0.01 0.18 0.77 -0.75 4.13 4.34 1nxcA1 VAL 274 HB 0.02 -0.07 -0.10 -0.04 2.12 1.93 1nxcA1 VAL 274 HG13 -0.00 0.04 -0.39 -0.04 0.97 0.57 1nxcA1 VAL 274 HG23 0.04 -0.00 -0.18 -0.04 0.95 0.76 1nxcA1 ASN 275 H 0.01 0.23 0.07 -0.55 8.53 8.29 1nxcA1 ASN 275 HA 0.01 0.02 0.77 -0.75 4.76 4.80 1nxcA1 ASN 275 HB2 0.00 0.05 0.06 -0.04 2.88 2.95 1nxcA1 ASN 275 HB3 0.00 0.04 0.24 -0.04 2.79 3.03 1nxcA1 ASN 275 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1nxcA1 ASN 275 HD22 -0.00 0.03 0.04 -0.04 7.74 7.77 1nxcA1 ALA 276 H 0.01 0.39 0.16 -0.55 8.40 8.42 1nxcA1 ALA 276 HA -0.00 0.12 0.56 -0.75 4.34 4.27 1nxcA1 ALA 276 HB3 0.02 0.01 -0.03 -0.04 1.41 1.37 1nxcA1 GLU 277 H -0.01 0.14 0.15 -0.55 8.60 8.34 1nxcA1 GLU 277 HA -0.03 0.30 0.56 -0.75 4.29 4.36 1nxcA1 GLU 277 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 1nxcA1 GLU 277 HB3 -0.10 0.00 -0.14 -0.04 1.99 1.71 1nxcA1 GLU 277 HG2 -0.09 0.03 -0.25 -0.04 2.34 1.99 1nxcA1 GLU 277 HG3 -0.06 -0.04 -0.06 -0.04 2.34 2.13 1nxcA1 VAL 278 H -0.02 0.48 0.34 -0.55 8.24 8.49 1nxcA1 VAL 278 HA 0.05 0.19 0.77 -0.75 4.13 4.39 1nxcA1 VAL 278 HB 0.13 0.06 0.06 -0.04 2.12 2.33 1nxcA1 VAL 278 HG13 0.07 0.01 -0.40 -0.04 0.97 0.61 1nxcA1 VAL 278 HG23 0.05 0.02 -0.17 -0.04 0.95 0.82 1nxcA1 SER 279 H 0.10 0.59 0.33 -0.55 8.46 8.93 1nxcA1 SER 279 HA 0.02 0.29 0.94 -0.75 4.49 4.99 1nxcA1 SER 279 HB2 0.28 0.03 0.19 -0.04 3.95 4.41 1nxcA1 SER 279 HB3 0.21 0.05 0.30 -0.04 3.93 4.45 1nxcA1 VAL 280 H 0.07 0.68 0.33 -0.55 8.24 8.76 1nxcA1 VAL 280 HA 0.11 0.08 0.36 -0.75 4.13 3.93 1nxcA1 VAL 280 HB 0.07 0.01 0.14 -0.04 2.12 2.30 1nxcA1 VAL 280 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1nxcA1 VAL 280 HG23 0.02 0.04 -0.09 -0.04 0.95 0.88 1nxcA1 PHE 281 H 0.31 0.14 -0.04 -0.55 8.34 8.20 1nxcA1 PHE 281 HA 0.12 0.19 0.44 -0.75 4.62 4.62 1nxcA1 PHE 281 HB2 0.10 0.09 0.13 -0.04 3.15 3.43 1nxcA1 PHE 281 HB3 0.16 -0.09 0.13 -0.04 3.06 3.22 1nxcA1 PHE 281 HD2 0.11 0.08 0.01 -0.04 7.28 7.44 1nxcA1 PHE 281 HE2 0.00 -0.00 -0.06 -0.04 7.38 7.28 1nxcA1 PHE 281 HZ -0.02 -0.04 -0.09 -0.04 7.32 7.12 1nxcA1 GLU 282 H 0.23 0.09 -0.21 -0.55 8.60 8.16 1nxcA1 GLU 282 HA -0.28 0.03 0.26 -0.75 4.29 3.54 1nxcA1 GLU 282 HB2 0.25 0.14 0.10 -0.04 2.09 2.54 1nxcA1 GLU 282 HB3 0.34 -0.02 -0.01 -0.04 1.99 2.26 1nxcA1 GLU 282 HG2 0.33 -0.06 0.03 -0.04 2.34 2.60 1nxcA1 GLU 282 HG3 0.22 -0.01 0.04 -0.04 2.34 2.55 1nxcA1 VAL 283 H 0.22 0.60 -0.12 -0.55 8.24 8.38 1nxcA1 VAL 283 HA 0.46 -0.04 0.50 -0.75 4.13 4.29 1nxcA1 VAL 283 HB 0.15 0.14 0.11 -0.04 2.12 2.48 1nxcA1 VAL 283 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.85 1nxcA1 VAL 283 HG23 0.24 0.00 0.04 -0.04 0.95 1.20 1nxcA1 ASN 284 H 0.17 0.59 -0.17 -0.55 8.53 8.58 1nxcA1 ASN 284 HA 0.21 -0.00 0.53 -0.75 4.76 4.75 1nxcA1 ASN 284 HB2 0.29 0.09 0.13 -0.04 2.88 3.34 1nxcA1 ASN 284 HB3 0.20 0.13 0.21 -0.04 2.79 3.29 1nxcA1 ASN 284 HD21 0.41 -0.18 -0.01 -0.04 7.03 7.21 1nxcA1 ASN 284 HD22 0.28 0.21 0.08 -0.04 7.74 8.27 1nxcA1 ILE 285 H 0.03 0.53 -0.04 -0.55 8.25 8.22 1nxcA1 ILE 285 HA 0.24 0.03 0.29 -0.75 4.18 3.98 1nxcA1 ILE 285 HB 0.06 -0.16 0.02 -0.04 1.89 1.77 1nxcA1 ILE 285 HG12 -0.35 0.17 0.13 -0.04 1.49 1.39 1nxcA1 ILE 285 HG13 -0.03 0.03 -0.09 -0.04 1.21 1.08 1nxcA1 ILE 285 HG23 -0.02 0.03 0.07 -0.04 0.93 0.98 1nxcA1 ILE 285 HD13 -0.35 -0.03 -0.11 -0.04 0.88 0.35 1nxcA1 ARG 286 H 0.14 0.45 -0.18 -0.55 8.46 8.31 1nxcA1 ARG 286 HA 0.19 0.14 0.68 -0.75 4.34 4.60 1nxcA1 ARG 286 HB2 0.05 0.05 0.12 -0.04 1.90 2.08 1nxcA1 ARG 286 HB3 -0.15 -0.02 -0.00 -0.04 1.80 1.59 1nxcA1 ARG 286 HG2 0.11 -0.02 -0.09 -0.04 1.67 1.62 1nxcA1 ARG 286 HG3 0.14 0.14 0.07 -0.04 1.67 1.98 1nxcA1 ARG 286 HD2 0.16 0.01 -0.04 -0.04 3.22 3.31 1nxcA1 ARG 286 HD3 0.13 -0.04 -0.04 -0.04 3.22 3.22 1nxcA1 PHE 287 H 0.31 0.36 0.08 -0.55 8.34 8.54 1nxcA1 PHE 287 HA 0.04 0.08 0.43 -0.75 4.62 4.41 1nxcA1 PHE 287 HB2 0.05 0.18 0.22 -0.04 3.15 3.56 1nxcA1 PHE 287 HB3 0.08 0.03 -0.04 -0.04 3.06 3.10 1nxcA1 PHE 287 HD2 0.13 0.00 0.01 -0.04 7.28 7.38 1nxcA1 PHE 287 HE2 -0.18 0.07 -0.11 -0.04 7.38 7.12 1nxcA1 PHE 287 HZ -0.16 -0.08 -0.29 -0.04 7.32 6.75 1nxcA1 VAL 288 H 0.19 0.42 0.16 -0.55 8.24 8.46 1nxcA1 VAL 288 HA 0.03 0.06 0.49 -0.75 4.13 3.95 1nxcA1 VAL 288 HB 0.16 0.17 0.22 -0.04 2.12 2.63 1nxcA1 VAL 288 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 1nxcA1 VAL 288 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 1nxcA1 GLY 289 H 0.21 0.36 -0.36 -0.55 8.43 8.09 1nxcA1 GLY 289 HA2 0.44 0.01 0.22 -0.51 4.01 4.18 1nxcA1 GLY 289 HA3 0.40 0.11 0.22 -0.51 4.01 4.24 1nxcA1 GLY 290 H -0.12 0.39 -0.36 -0.55 8.43 7.79 1nxcA1 GLY 290 HA2 -1.09 -0.00 0.40 -0.51 4.01 2.80 1nxcA1 GLY 290 HA3 -0.46 0.16 0.26 -0.51 4.01 3.46 1nxcA1 LEU 291 H -0.02 0.52 -0.19 -0.55 8.37 8.14 1nxcA1 LEU 291 HA -0.06 -0.02 0.52 -0.75 4.35 4.03 1nxcA1 LEU 291 HB2 0.05 0.12 0.16 -0.04 1.64 1.93 1nxcA1 LEU 291 HB3 0.11 0.08 0.07 -0.04 1.64 1.87 1nxcA1 LEU 291 HG 0.15 0.04 0.07 -0.04 1.64 1.86 1nxcA1 LEU 291 HD13 0.27 -0.03 -0.21 -0.04 0.93 0.91 1nxcA1 LEU 291 HD23 0.28 -0.02 -0.00 -0.04 0.89 1.10 1nxcA1 LEU 292 H 0.01 0.56 -0.11 -0.55 8.37 8.28 1nxcA1 LEU 292 HA -0.07 -0.00 0.39 -0.75 4.35 3.91 1nxcA1 LEU 292 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 1nxcA1 LEU 292 HB3 -0.20 0.00 -0.03 -0.04 1.64 1.37 1nxcA1 LEU 292 HG -0.10 0.15 0.05 -0.04 1.64 1.71 1nxcA1 LEU 292 HD13 -0.31 -0.02 -0.07 -0.04 0.93 0.48 1nxcA1 LEU 292 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.61 1nxcA1 SER 293 H 0.15 0.54 -0.14 -0.55 8.46 8.47 1nxcA1 SER 293 HA 0.33 0.16 0.44 -0.75 4.49 4.66 1nxcA1 SER 293 HB2 0.01 0.01 0.15 -0.04 3.95 4.07 1nxcA1 SER 293 HB3 0.04 -0.03 0.06 -0.04 3.93 3.95 1nxcA1 ALA 294 H -0.15 0.49 -0.18 -0.55 8.40 8.01 1nxcA1 ALA 294 HA -0.22 0.01 0.36 -0.75 4.34 3.74 1nxcA1 ALA 294 HB3 -0.85 -0.00 0.09 -0.04 1.41 0.61 1nxcA1 TYR 295 H 0.02 0.57 -0.23 -0.55 8.29 8.10 1nxcA1 TYR 295 HA 0.13 -0.07 0.47 -0.75 4.56 4.33 1nxcA1 TYR 295 HB2 0.01 -0.12 -0.04 -0.04 3.06 2.87 1nxcA1 TYR 295 HB3 -0.26 0.19 0.11 -0.04 2.98 2.98 1nxcA1 TYR 295 HD2 -0.42 0.08 -0.17 -0.04 7.15 6.60 1nxcA1 TYR 295 HE2 -0.07 0.03 -0.18 -0.04 6.85 6.59 1nxcA1 TYR 296 H 0.11 0.58 -0.03 -0.55 8.29 8.40 1nxcA1 TYR 296 HA 0.10 0.04 0.41 -0.75 4.56 4.35 1nxcA1 TYR 296 HB2 0.25 0.10 0.17 -0.04 3.06 3.54 1nxcA1 TYR 296 HB3 0.30 -0.01 0.05 -0.04 2.98 3.28 1nxcA1 TYR 296 HD2 0.08 0.04 -0.01 -0.04 7.15 7.21 1nxcA1 TYR 296 HE2 -0.12 -0.04 -0.01 -0.04 6.85 6.63 1nxcA1 LEU 297 H -0.02 0.47 -0.24 -0.55 8.37 8.03 1nxcA1 LEU 297 HA 0.00 0.08 0.54 -0.75 4.35 4.21 1nxcA1 LEU 297 HB2 -0.63 0.02 0.11 -0.04 1.64 1.10 1nxcA1 LEU 297 HB3 -1.24 -0.06 -0.02 -0.04 1.64 0.28 1nxcA1 LEU 297 HG -0.19 0.11 0.03 -0.04 1.64 1.54 1nxcA1 LEU 297 HD13 -0.25 -0.04 -0.03 -0.04 0.93 0.57 1nxcA1 LEU 297 HD23 -0.41 -0.01 -0.05 -0.04 0.89 0.38 1nxcA1 SER 298 H -0.21 0.35 -0.09 -0.55 8.46 7.96 1nxcA1 SER 298 HA -0.11 0.16 0.66 -0.75 4.49 4.45 1nxcA1 SER 298 HB2 0.21 -0.07 0.06 -0.04 3.95 4.11 1nxcA1 SER 298 HB3 -0.23 0.01 0.06 -0.04 3.93 3.72 1nxcA1 GLY 299 H -0.41 0.67 0.08 -0.55 8.43 8.23 1nxcA1 GLY 299 HA2 -1.86 0.10 0.28 -0.51 4.01 2.02 1nxcA1 GLY 299 HA3 -1.51 0.09 0.48 -0.51 4.01 2.56 1nxcA1 GLU 300 H 0.06 0.10 -0.27 -0.55 8.60 7.93 1nxcA1 GLU 300 HA -0.03 0.10 0.52 -0.75 4.29 4.13 1nxcA1 GLU 300 HB2 0.23 -0.01 0.10 -0.04 2.09 2.36 1nxcA1 GLU 300 HB3 -0.16 -0.10 0.01 -0.04 1.99 1.71 1nxcA1 GLU 300 HG2 0.12 0.16 -0.13 -0.04 2.34 2.45 1nxcA1 GLU 300 HG3 0.34 0.01 -0.02 -0.04 2.34 2.62 1nxcA1 GLU 301 H -0.02 0.23 0.23 -0.55 8.60 8.48 1nxcA1 GLU 301 HA 0.06 0.11 0.20 -0.75 4.29 3.90 1nxcA1 ILE 302 H -0.18 0.11 -0.23 -0.55 8.25 7.39 1nxcA1 ILE 302 HA -0.13 0.06 0.40 -0.75 4.18 3.76 1nxcA1 ILE 302 HB -0.21 0.01 0.07 -0.04 1.89 1.73 1nxcA1 ILE 302 HG12 -0.19 0.03 -0.02 -0.04 1.49 1.26 1nxcA1 ILE 302 HG13 -0.18 -0.01 -0.15 -0.04 1.21 0.82 1nxcA1 ILE 302 HG23 -0.70 0.01 -0.09 -0.04 0.93 0.10 1nxcA1 ILE 302 HD13 -0.11 0.02 0.05 -0.04 0.88 0.79 1nxcA1 PHE 303 H -0.21 0.43 -0.26 -0.55 8.34 7.74 1nxcA1 PHE 303 HA 0.01 0.03 0.37 -0.75 4.62 4.27 1nxcA1 PHE 303 HB2 0.12 0.08 0.06 -0.04 3.15 3.37 1nxcA1 PHE 303 HB3 0.04 0.16 0.08 -0.04 3.06 3.31 1nxcA1 PHE 303 HD2 0.06 0.03 -0.06 -0.04 7.28 7.27 1nxcA1 PHE 303 HE2 0.06 0.00 -0.05 -0.04 7.38 7.35 1nxcA1 PHE 303 HZ -0.45 0.02 -0.01 -0.04 7.32 6.83 1nxcA1 ARG 304 H -0.12 0.24 -0.16 -0.55 8.46 7.87 1nxcA1 ARG 304 HA -0.32 0.04 0.43 -0.75 4.34 3.74 1nxcA1 ARG 304 HB2 -1.64 0.02 0.05 -0.04 1.90 0.28 1nxcA1 ARG 304 HB3 -0.52 0.11 0.13 -0.04 1.80 1.48 1nxcA1 ARG 304 HG2 -0.31 -0.02 -0.29 -0.04 1.67 1.01 1nxcA1 ARG 304 HG3 -0.48 -0.05 -0.02 -0.04 1.67 1.08 1nxcA1 LYS 305 H -0.14 0.54 -0.07 -0.55 8.42 8.19 1nxcA1 LYS 305 HA -0.09 0.04 0.41 -0.75 4.32 3.92 1nxcA1 LYS 305 HB2 -0.08 0.02 0.08 -0.04 1.87 1.84 1nxcA1 LYS 305 HB3 -0.07 0.06 0.15 -0.04 1.79 1.89 1nxcA1 LYS 305 HG2 -0.03 0.01 -0.19 -0.04 1.46 1.21 1nxcA1 LYS 305 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.36 1nxcA1 LYS 305 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 1nxcA1 LYS 305 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1nxcA1 LYS 305 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 1nxcA1 LYS 305 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1nxcA1 LYS 306 H -0.00 0.61 -0.13 -0.55 8.42 8.34 1nxcA1 LYS 306 HA 0.14 0.01 0.43 -0.75 4.32 4.15 1nxcA1 LYS 306 HB2 0.15 0.09 0.12 -0.04 1.87 2.19 1nxcA1 LYS 306 HB3 0.31 -0.08 -0.02 -0.04 1.79 1.97 1nxcA1 LYS 306 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1nxcA1 LYS 306 HG3 0.04 -0.04 -0.05 -0.04 1.46 1.37 1nxcA1 LYS 306 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 1nxcA1 LYS 306 HD3 0.09 -0.10 0.01 -0.04 1.68 1.64 1nxcA1 LYS 306 HE2 -0.09 -0.07 -0.00 -0.04 2.99 2.79 1nxcA1 LYS 306 HE3 -0.15 0.15 0.02 -0.04 2.99 2.97 1nxcA1 ALA 307 H -0.00 0.57 -0.20 -0.55 8.40 8.23 1nxcA1 ALA 307 HA -0.06 -0.03 0.38 -0.75 4.34 3.88 1nxcA1 ALA 307 HB3 -0.10 0.02 0.08 -0.04 1.41 1.37 1nxcA1 VAL 308 H -0.12 0.55 -0.22 -0.55 8.24 7.90 1nxcA1 VAL 308 HA -0.30 -0.02 0.43 -0.75 4.13 3.48 1nxcA1 VAL 308 HB -0.10 0.14 0.14 -0.04 2.12 2.26 1nxcA1 VAL 308 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.83 1nxcA1 VAL 308 HG23 -0.20 0.04 0.01 -0.04 0.95 0.76 1nxcA1 GLU 309 H -0.02 0.55 -0.07 -0.55 8.60 8.52 1nxcA1 GLU 309 HA 0.03 0.01 0.42 -0.75 4.29 3.99 1nxcA1 GLU 309 HB2 0.15 0.14 0.20 -0.04 2.09 2.54 1nxcA1 GLU 309 HB3 0.24 -0.09 -0.05 -0.04 1.99 2.05 1nxcA1 GLU 309 HG2 0.06 -0.05 0.05 -0.04 2.34 2.35 1nxcA1 GLU 309 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 1nxcA1 LEU 310 H -0.22 0.53 -0.26 -0.55 8.37 7.88 1nxcA1 LEU 310 HA -0.48 0.02 0.47 -0.75 4.35 3.61 1nxcA1 LEU 310 HB2 -1.74 0.01 0.03 -0.04 1.64 -0.10 1nxcA1 LEU 310 HB3 -0.44 0.15 0.10 -0.04 1.64 1.41 1nxcA1 LEU 310 HG -0.26 -0.01 -0.23 -0.04 1.64 1.10 1nxcA1 LEU 310 HD13 -0.52 -0.02 -0.00 -0.04 0.93 0.35 1nxcA1 LEU 310 HD23 -0.33 -0.01 -0.11 -0.04 0.89 0.40 1nxcA1 GLY 311 H -0.24 0.56 -0.05 -0.55 8.43 8.17 1nxcA1 GLY 311 HA2 -0.16 -0.05 0.42 -0.51 4.01 3.72 1nxcA1 GLY 311 HA3 -0.41 0.05 0.32 -0.51 4.01 3.46 1nxcA1 VAL 312 H 0.04 0.59 -0.22 -0.55 8.24 8.10 1nxcA1 VAL 312 HA 0.18 -0.03 0.37 -0.75 4.13 3.90 1nxcA1 VAL 312 HB 0.06 0.16 0.15 -0.04 2.12 2.45 1nxcA1 VAL 312 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 1nxcA1 VAL 312 HG23 0.15 0.02 0.03 -0.04 0.95 1.10 1nxcA1 LYS 313 H 0.02 0.37 -0.18 -0.55 8.42 8.07 1nxcA1 LYS 313 HA 0.07 0.06 0.46 -0.75 4.32 4.16 1nxcA1 LYS 313 HB2 -0.03 0.08 0.15 -0.04 1.87 2.03 1nxcA1 LYS 313 HB3 0.04 -0.04 0.09 -0.04 1.79 1.84 1nxcA1 LYS 313 HG2 0.05 0.19 0.09 -0.04 1.46 1.75 1nxcA1 LYS 313 HG3 0.11 -0.09 -0.03 -0.04 1.46 1.41 1nxcA1 LYS 313 HD2 0.06 0.03 0.05 -0.04 1.69 1.79 1nxcA1 LYS 313 HD3 0.07 -0.06 -0.02 -0.04 1.68 1.62 1nxcA1 LYS 313 HE2 0.09 -0.09 -0.17 -0.04 2.99 2.78 1nxcA1 LYS 313 HE3 0.06 0.06 0.11 -0.04 2.99 3.18 1nxcA1 LEU 314 H 0.11 0.42 -0.35 -0.55 8.37 8.00 1nxcA1 LEU 314 HA 0.12 0.04 0.63 -0.75 4.35 4.39 1nxcA1 LEU 314 HB2 0.35 0.15 0.08 -0.04 1.64 2.18 1nxcA1 LEU 314 HB3 0.32 -0.12 0.07 -0.04 1.64 1.87 1nxcA1 LEU 314 HG 0.05 0.25 -0.04 -0.04 1.64 1.86 1nxcA1 LEU 314 HD13 0.23 -0.04 -0.07 -0.04 0.93 1.00 1nxcA1 LEU 314 HD23 0.08 -0.03 -0.07 -0.04 0.89 0.84 1nxcA1 LEU 315 H 0.18 0.42 -0.26 -0.55 8.37 8.18 1nxcA1 LEU 315 HA 0.43 -0.03 0.30 -0.75 4.35 4.29 1nxcA1 LEU 315 HB2 0.08 0.23 0.14 -0.04 1.64 2.05 1nxcA1 LEU 315 HB3 0.01 -0.07 -0.00 -0.04 1.64 1.54 1nxcA1 LEU 315 HG 0.17 0.22 0.07 -0.04 1.64 2.06 1nxcA1 LEU 315 HD13 -0.19 -0.02 0.00 -0.04 0.93 0.68 1nxcA1 LEU 315 HD23 -0.11 -0.04 -0.08 -0.04 0.89 0.62 1nxcA1 PRO 316 HA -0.50 0.05 0.54 -0.51 4.44 4.02 1nxcA1 PRO 316 HB2 0.14 0.02 -0.01 -0.04 2.28 2.39 1nxcA1 PRO 316 HB3 0.32 0.06 0.16 -0.04 2.02 2.52 1nxcA1 PRO 316 HG2 0.12 0.07 0.03 -0.04 2.03 2.22 1nxcA1 PRO 316 HG3 0.20 -0.01 0.03 -0.04 2.03 2.21 1nxcA1 PRO 316 HD2 0.11 0.30 -0.29 -0.04 3.68 3.75 1nxcA1 PRO 316 HD3 0.10 0.17 0.01 -0.04 3.65 3.90 1nxcA1 ALA 317 H 0.06 0.54 -0.39 -0.55 8.40 8.06 1nxcA1 ALA 317 HA 0.19 -0.01 0.41 -0.75 4.34 4.18 1nxcA1 ALA 317 HB3 -0.22 0.01 0.04 -0.04 1.41 1.21 1nxcA1 PHE 318 H 0.08 0.50 -0.37 -0.55 8.34 8.00 1nxcA1 PHE 318 HA -0.14 0.08 0.41 -0.75 4.62 4.21 1nxcA1 PHE 318 HB2 -0.12 0.10 0.08 -0.04 3.15 3.16 1nxcA1 PHE 318 HB3 -0.09 0.03 0.16 -0.04 3.06 3.13 1nxcA1 PHE 318 HD2 -0.03 0.27 0.08 -0.04 7.28 7.55 1nxcA1 PHE 318 HE2 0.09 -0.01 -0.11 -0.04 7.38 7.30 1nxcA1 PHE 318 HZ -0.56 -0.08 -0.07 -0.04 7.32 6.57 1nxcA1 HIS 319 H 0.06 0.45 -0.51 -0.55 8.41 7.87 1nxcA1 HIS 319 HA 0.05 0.08 0.45 -0.75 4.63 4.47 1nxcA1 HIS 319 HB2 0.18 0.16 0.24 -0.04 3.26 3.80 1nxcA1 HIS 319 HB3 0.11 -0.07 0.16 -0.04 3.20 3.36 1nxcA1 HIS 319 HD2 0.06 0.02 -0.06 -0.04 6.97 6.94 1nxcA1 HIS 319 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.73 1nxcA1 THR 320 H -0.04 0.52 -0.01 -0.55 8.28 8.21 1nxcA1 THR 320 HA -0.09 0.17 0.75 -0.75 4.39 4.46 1nxcA1 THR 320 HB -0.45 0.00 0.05 -0.04 4.32 3.88 1nxcA1 THR 320 HG23 -1.10 0.01 -0.25 -0.04 1.22 -0.16 1nxcA1 PRO 321 HA -0.04 0.05 0.45 -0.51 4.44 4.39 1nxcA1 PRO 321 HB2 -0.08 0.20 0.24 -0.04 2.28 2.60 1nxcA1 PRO 321 HB3 -0.04 0.00 0.15 -0.04 2.02 2.09 1nxcA1 PRO 321 HG2 -0.03 -0.04 0.16 -0.04 2.03 2.08 1nxcA1 PRO 321 HG3 -0.01 0.02 0.10 -0.04 2.03 2.09 1nxcA1 PRO 321 HD2 -0.16 0.14 0.15 -0.04 3.68 3.77 1nxcA1 PRO 321 HD3 -0.05 0.12 0.19 -0.04 3.65 3.87 1nxcA1 SER 322 H -0.16 0.34 -0.08 -0.55 8.46 8.01 1nxcA1 SER 322 HA -0.10 0.17 0.57 -0.75 4.49 4.38 1nxcA1 SER 322 HB2 -0.16 -0.01 0.00 -0.04 3.95 3.74 1nxcA1 SER 322 HB3 -0.15 0.01 -0.15 -0.04 3.93 3.59 1nxcA1 GLY 323 H -0.13 0.13 -0.23 -0.55 8.43 7.65 1nxcA1 GLY 323 HA2 -0.02 0.19 0.35 -0.51 4.01 4.03 1nxcA1 GLY 323 HA3 -0.04 0.14 0.75 -0.51 4.01 4.35 1nxcA1 ILE 324 H -0.22 0.02 -0.34 -0.55 8.25 7.17 1nxcA1 ILE 324 HA -0.27 0.09 0.50 -0.75 4.18 3.75 1nxcA1 ILE 324 HB -0.37 -0.10 0.02 -0.04 1.89 1.41 1nxcA1 ILE 324 HG12 -0.29 0.03 -0.13 -0.04 1.49 1.06 1nxcA1 ILE 324 HG13 -0.45 -0.01 -0.16 -0.04 1.21 0.54 1nxcA1 ILE 324 HG23 -0.74 0.02 -0.18 -0.04 0.93 -0.02 1nxcA1 ILE 324 HD13 -0.57 0.01 -0.09 -0.04 0.88 0.19 1nxcA1 PRO 325 HA -0.41 0.30 0.38 -0.51 4.44 4.19 1nxcA1 PRO 325 HB2 -0.41 0.08 -0.11 -0.04 2.28 1.80 1nxcA1 PRO 325 HB3 -1.14 0.03 -0.18 -0.04 2.02 0.69 1nxcA1 PRO 325 HG2 -0.05 -0.13 -0.03 -0.04 2.03 1.78 1nxcA1 PRO 325 HG3 -0.20 0.03 0.01 -0.04 2.03 1.83 1nxcA1 PRO 325 HD2 -0.14 -0.05 0.18 -0.04 3.68 3.64 1nxcA1 PRO 325 HD3 0.03 0.33 0.26 -0.04 3.65 4.23 1nxcA1 TRP 326 H -0.26 0.55 0.21 -0.55 7.97 7.92 1nxcA1 TRP 326 HA -0.10 -0.00 0.57 -0.75 4.62 4.34 1nxcA1 TRP 326 HB2 -0.12 0.02 0.05 -0.04 3.23 3.14 1nxcA1 TRP 326 HB3 -0.13 -0.02 0.06 -0.04 3.23 3.10 1nxcA1 TRP 326 HD1 -0.05 0.08 0.05 -0.04 7.22 7.26 1nxcA1 TRP 326 HE1 0.01 0.16 -0.00 -0.04 10.20 10.32 1nxcA1 TRP 326 HE3 -0.09 -0.12 -0.22 -0.04 7.59 7.12 1nxcA1 TRP 326 HZ2 -0.02 0.04 0.03 -0.04 7.44 7.45 1nxcA1 TRP 326 HZ3 -0.05 0.01 0.03 -0.04 7.13 7.08 1nxcA1 TRP 326 HH2 -0.03 -0.03 0.03 -0.04 7.19 7.12 1nxcA1 ALA 327 H 0.13 0.15 0.19 -0.55 8.40 8.33 1nxcA1 ALA 327 HA 0.03 0.00 0.55 -0.75 4.34 4.17 1nxcA1 ALA 327 HB3 -0.33 -0.01 0.22 -0.04 1.41 1.24 1nxcA1 LEU 328 H -0.12 0.55 0.18 -0.55 8.37 8.43 1nxcA1 LEU 328 HA -0.18 0.33 0.96 -0.75 4.35 4.70 1nxcA1 LEU 328 HB2 -0.34 0.06 0.03 -0.04 1.64 1.35 1nxcA1 LEU 328 HB3 -0.27 -0.01 -0.08 -0.04 1.64 1.24 1nxcA1 LEU 328 HG -0.98 -0.16 -0.30 -0.04 1.64 0.15 1nxcA1 LEU 328 HD13 -0.70 0.01 -0.20 -0.04 0.93 -0.00 1nxcA1 LEU 328 HD23 -0.64 0.02 -0.21 -0.04 0.89 0.02 1nxcA1 LEU 329 H -0.06 0.43 0.33 -0.55 8.37 8.52 1nxcA1 LEU 329 HA -0.08 0.25 0.87 -0.75 4.35 4.63 1nxcA1 LEU 329 HB2 0.02 -0.00 -0.24 -0.04 1.64 1.38 1nxcA1 LEU 329 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.56 1nxcA1 LEU 329 HG 0.02 0.06 -0.52 -0.04 1.64 1.16 1nxcA1 LEU 329 HD13 0.06 0.01 -0.44 -0.04 0.93 0.52 1nxcA1 LEU 329 HD23 0.06 0.02 -0.07 -0.04 0.89 0.86 1nxcA1 ASN 330 H -0.07 0.70 0.16 -0.55 8.53 8.77 1nxcA1 ASN 330 HA -0.02 0.23 0.64 -0.75 4.76 4.86 1nxcA1 ASN 330 HB2 -0.06 0.05 0.03 -0.04 2.88 2.86 1nxcA1 ASN 330 HB3 -0.04 -0.07 0.19 -0.04 2.79 2.83 1nxcA1 ASN 330 HD21 -0.02 0.04 -0.18 -0.04 7.03 6.83 1nxcA1 ASN 330 HD22 -0.03 0.04 -0.11 -0.04 7.74 7.59 1nxcA1 MET 331 H 0.01 0.39 0.34 -0.55 8.47 8.66 1nxcA1 MET 331 HA 0.04 0.15 0.26 -0.75 4.52 4.21 1nxcA1 MET 331 HB2 0.04 0.20 0.33 -0.04 2.15 2.67 1nxcA1 MET 331 HB3 0.06 0.14 0.21 -0.04 2.03 2.40 1nxcA1 MET 331 HG2 0.03 0.04 0.16 -0.04 2.63 2.82 1nxcA1 MET 331 HG3 0.05 -0.06 0.08 -0.04 2.56 2.60 1nxcA1 MET 331 HE3 0.03 0.03 0.04 -0.04 2.10 2.16 1nxcA1 LYS 332 H 0.01 -0.05 -0.02 -0.55 8.42 7.81 1nxcA1 LYS 332 HA 0.02 0.17 0.55 -0.75 4.32 4.31 1nxcA1 LYS 332 HB2 0.01 0.01 -0.24 -0.04 1.87 1.61 1nxcA1 LYS 332 HB3 0.01 -0.13 0.05 -0.04 1.79 1.67 1nxcA1 LYS 332 HG2 0.01 0.04 -0.29 -0.04 1.46 1.18 1nxcA1 LYS 332 HG3 0.01 0.04 -0.06 -0.04 1.46 1.40 1nxcA1 SER 333 H 0.00 -0.04 -0.11 -0.55 8.46 7.77 1nxcA1 SER 333 HA 0.01 0.19 0.44 -0.75 4.49 4.37 1nxcA1 SER 333 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 1nxcA1 SER 333 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1nxcA1 GLY 334 H 0.02 0.33 -0.22 -0.55 8.43 8.02 1nxcA1 GLY 334 HA2 0.06 0.10 0.24 -0.51 4.01 3.90 1nxcA1 GLY 334 HA3 0.08 0.10 0.52 -0.51 4.01 4.20 1nxcA1 ILE 335 H -0.02 -0.07 -0.25 -0.55 8.25 7.35 1nxcA1 ILE 335 HA -0.06 0.19 0.63 -0.75 4.18 4.18 1nxcA1 ILE 335 HB -0.09 -0.14 0.08 -0.04 1.89 1.70 1nxcA1 ILE 335 HG12 -0.05 0.07 -0.03 -0.04 1.49 1.44 1nxcA1 ILE 335 HG13 -0.03 0.08 -0.18 -0.04 1.21 1.05 1nxcA1 ILE 335 HG23 -0.18 0.01 -0.12 -0.04 0.93 0.59 1nxcA1 ILE 335 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.76 1nxcA1 GLY 336 H -0.37 0.25 0.25 -0.55 8.43 8.00 1nxcA1 GLY 336 HA2 -0.34 0.21 1.08 -0.51 4.01 4.44 1nxcA1 GLY 336 HA3 -0.55 0.05 0.35 -0.51 4.01 3.35 1nxcA1 ARG 337 H -0.43 0.56 0.40 -0.55 8.46 8.43 1nxcA1 ARG 337 HA -1.32 0.14 0.56 -0.75 4.34 2.97 1nxcA1 ARG 337 HB2 -0.35 -0.00 0.16 -0.04 1.90 1.66 1nxcA1 ARG 337 HB3 -0.50 0.10 -0.17 -0.04 1.80 1.20 1nxcA1 ARG 337 HG2 -0.31 -0.06 -0.12 -0.04 1.67 1.15 1nxcA1 ARG 337 HG3 -0.29 0.05 -0.33 -0.04 1.67 1.07 1nxcA1 ARG 337 HD2 -0.17 0.05 -0.05 -0.04 3.22 3.01 1nxcA1 ARG 337 HD3 -0.21 0.02 -0.09 -0.04 3.22 2.90 1nxcA1 ASN 338 H -0.05 0.22 0.16 -0.55 8.53 8.31 1nxcA1 ASN 338 HA -0.08 -0.08 0.91 -0.75 4.76 4.75 1nxcA1 ASN 338 HB2 0.18 0.10 0.02 -0.04 2.88 3.14 1nxcA1 ASN 338 HB3 0.06 0.12 -0.02 -0.04 2.79 2.90 1nxcA1 ASN 338 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.92 1nxcA1 ASN 338 HD22 0.16 0.60 -0.12 -0.04 7.74 8.34 1nxcA1 TRP 339 H -0.14 0.07 0.17 -0.55 7.97 7.52 1nxcA1 TRP 339 HA -0.28 0.13 0.50 -0.75 4.62 4.21 1nxcA1 TRP 339 HB2 -1.10 -0.00 0.15 -0.04 3.23 2.24 1nxcA1 TRP 339 HB3 -1.62 -0.04 0.08 -0.04 3.23 1.62 1nxcA1 TRP 339 HD1 -0.20 0.01 0.12 -0.04 7.22 7.12 1nxcA1 TRP 339 HE1 0.06 -0.03 0.06 -0.04 10.20 10.25 1nxcA1 TRP 339 HE3 0.06 0.04 0.05 -0.04 7.59 7.70 1nxcA1 TRP 339 HZ2 0.14 -0.05 0.02 -0.04 7.44 7.51 1nxcA1 TRP 339 HZ3 0.14 0.03 -0.02 -0.04 7.13 7.24 1nxcA1 TRP 339 HH2 0.11 -0.03 -0.03 -0.04 7.19 7.19 1nxcA1 PRO 340 HA -0.02 0.17 0.43 -0.51 4.44 4.50 1nxcA1 PRO 340 HB2 0.11 0.04 0.01 -0.04 2.28 2.41 1nxcA1 PRO 340 HB3 0.04 0.07 0.13 -0.04 2.02 2.22 1nxcA1 PRO 340 HG2 0.30 -0.02 0.09 -0.04 2.03 2.35 1nxcA1 PRO 340 HG3 0.17 0.07 0.08 -0.04 2.03 2.31 1nxcA1 PRO 340 HD2 0.27 0.00 0.24 -0.04 3.68 4.15 1nxcA1 PRO 340 HD3 0.05 0.22 0.21 -0.04 3.65 4.09 1nxcA1 TRP 341 H -0.42 0.02 -0.24 -0.55 7.97 6.79 1nxcA1 TRP 341 HA 0.06 0.19 0.54 -0.75 4.62 4.65 1nxcA1 TRP 341 HB2 0.04 0.00 0.05 -0.04 3.23 3.29 1nxcA1 TRP 341 HB3 0.06 0.03 0.03 -0.04 3.23 3.31 1nxcA1 TRP 341 HD1 0.11 0.04 0.01 -0.04 7.22 7.34 1nxcA1 TRP 341 HE1 -0.16 0.01 0.01 -0.04 10.20 10.01 1nxcA1 TRP 341 HE3 0.09 0.01 -0.46 -0.04 7.59 7.19 1nxcA1 TRP 341 HZ2 -0.94 -0.02 -0.00 -0.04 7.44 6.44 1nxcA1 TRP 341 HZ3 0.26 -0.01 -0.07 -0.04 7.13 7.28 1nxcA1 TRP 341 HH2 -0.19 -0.04 -0.02 -0.04 7.19 6.90 1nxcA1 ALA 342 H -0.33 0.30 -0.42 -0.55 8.40 7.40 1nxcA1 ALA 342 HA 0.15 -0.02 0.35 -0.75 4.34 4.07 1nxcA1 ALA 342 HB3 -0.10 0.01 0.02 -0.04 1.41 1.30 1nxcA1 SER 343 H -0.48 0.08 0.17 -0.55 8.46 7.69 1nxcA1 SER 343 HA -0.12 0.06 0.34 -0.75 4.49 4.02 1nxcA1 SER 343 HB2 -0.67 0.05 0.20 -0.04 3.95 3.48 1nxcA1 SER 343 HB3 -0.43 -0.03 0.19 -0.04 3.93 3.63 1nxcA1 GLY 344 H -0.02 0.14 0.18 -0.55 8.43 8.18 1nxcA1 GLY 344 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 1nxcA1 GLY 344 HA3 0.01 0.03 0.43 -0.51 4.01 3.97 1nxcA1 GLY 345 H 0.01 0.53 -0.20 -0.55 8.43 8.23 1nxcA1 GLY 345 HA2 0.04 0.06 0.23 -0.51 4.01 3.83 1nxcA1 GLY 345 HA3 0.07 0.03 0.53 -0.51 4.01 4.12 1nxcA1 SER 346 H 0.06 0.22 -0.45 -0.55 8.46 7.73 1nxcA1 SER 346 HA 0.08 0.06 0.27 -0.75 4.49 4.15 1nxcA1 SER 346 HB2 0.22 -0.12 -0.07 -0.04 3.95 3.93 1nxcA1 SER 346 HB3 0.27 -0.05 -0.17 -0.04 3.93 3.94 1nxcA1 SER 347 H 0.09 0.63 0.28 -0.55 8.46 8.91 1nxcA1 SER 347 HA 0.17 -0.03 0.81 -0.75 4.49 4.69 1nxcA1 SER 347 HB2 0.03 0.08 0.06 -0.04 3.95 4.08 1nxcA1 SER 347 HB3 0.25 -0.04 0.07 -0.04 3.93 4.16 1nxcA1 ILE 348 H 0.21 0.08 0.19 -0.55 8.25 8.19 1nxcA1 ILE 348 HA 0.00 0.43 0.83 -0.75 4.18 4.69 1nxcA1 ILE 348 HB 0.03 -0.12 0.22 -0.04 1.89 1.99 1nxcA1 ILE 348 HG12 0.27 -0.02 0.11 -0.04 1.49 1.82 1nxcA1 ILE 348 HG13 0.19 -0.05 0.08 -0.04 1.21 1.38 1nxcA1 ILE 348 HG23 -0.15 -0.04 0.05 -0.04 0.93 0.75 1nxcA1 ILE 348 HD13 0.17 0.03 -0.07 -0.04 0.88 0.97 1nxcA1 LEU 349 H -0.24 0.65 0.29 -0.55 8.37 8.53 1nxcA1 LEU 349 HA -1.50 0.07 0.28 -0.75 4.35 2.44 1nxcA1 LEU 349 HB2 -0.25 0.14 0.14 -0.04 1.64 1.63 1nxcA1 LEU 349 HB3 -0.34 0.09 0.32 -0.04 1.64 1.67 1nxcA1 LEU 349 HG -0.84 -0.12 -0.16 -0.04 1.64 0.48 1nxcA1 LEU 349 HD13 -0.98 0.02 -0.05 -0.04 0.93 -0.12 1nxcA1 LEU 349 HD23 -0.37 0.03 -0.05 -0.04 0.89 0.46 1nxcA1 ALA 350 H -0.36 0.53 -0.02 -0.55 8.40 8.01 1nxcA1 ALA 350 HA -0.29 0.05 0.23 -0.75 4.34 3.58 1nxcA1 ALA 350 HB3 -0.31 -0.05 -0.30 -0.04 1.41 0.70 1nxcA1 GLU 351 H -0.40 0.16 -0.38 -0.55 8.60 7.43 1nxcA1 GLU 351 HA -0.60 0.03 0.53 -0.75 4.29 3.48 1nxcA1 GLU 351 HB2 -0.03 0.11 0.20 -0.04 2.09 2.33 1nxcA1 GLU 351 HB3 0.06 0.00 0.06 -0.04 1.99 2.07 1nxcA1 GLU 351 HG2 -0.60 -0.03 0.00 -0.04 2.34 1.67 1nxcA1 GLU 351 HG3 -0.23 -0.07 0.03 -0.04 2.34 2.03 1nxcA1 PHE 352 H -0.24 0.44 0.03 -0.55 8.34 8.01 1nxcA1 PHE 352 HA 0.01 0.11 0.52 -0.75 4.62 4.50 1nxcA1 PHE 352 HB2 -0.01 0.05 0.08 -0.04 3.15 3.24 1nxcA1 PHE 352 HB3 -0.05 0.03 0.03 -0.04 3.06 3.03 1nxcA1 PHE 352 HD2 -0.02 -0.06 -0.27 -0.04 7.28 6.88 1nxcA1 PHE 352 HE2 -0.06 0.02 -0.37 -0.04 7.38 6.93 1nxcA1 PHE 352 HZ 0.01 0.03 -0.21 -0.04 7.32 7.11 1nxcA1 GLY 353 H -0.49 0.48 -0.32 -0.55 8.43 7.55 1nxcA1 GLY 353 HA2 0.24 0.11 0.55 -0.51 4.01 4.40 1nxcA1 GLY 353 HA3 0.07 0.05 0.30 -0.51 4.01 3.92 1nxcA1 THR 354 H 0.04 0.38 -0.56 -0.55 8.28 7.60 1nxcA1 THR 354 HA -0.22 0.12 0.80 -0.75 4.39 4.34 1nxcA1 THR 354 HB 0.24 0.05 0.14 -0.04 4.32 4.72 1nxcA1 THR 354 HG23 -0.68 -0.03 0.06 -0.04 1.22 0.53 1nxcA1 LEU 355 H 0.25 0.24 -0.28 -0.55 8.37 8.04 1nxcA1 LEU 355 HA 0.29 0.15 0.81 -0.75 4.35 4.85 1nxcA1 LEU 355 HB2 0.01 0.11 -0.01 -0.04 1.64 1.71 1nxcA1 LEU 355 HB3 -0.34 -0.03 0.07 -0.04 1.64 1.31 1nxcA1 LEU 355 HG 0.15 0.05 -0.15 -0.04 1.64 1.65 1nxcA1 LEU 355 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 1nxcA1 LEU 355 HD23 0.18 -0.00 -0.11 -0.04 0.89 0.91 1nxcA1 HIS 356 H 0.52 0.16 -0.06 -0.55 8.41 8.49 1nxcA1 HIS 356 HA 0.19 0.09 0.10 -0.75 4.63 4.25 1nxcA1 HIS 356 HB2 0.24 0.08 0.08 -0.04 3.26 3.61 1nxcA1 HIS 356 HB3 0.19 0.01 0.07 -0.04 3.20 3.42 1nxcA1 HIS 356 HD2 0.07 0.02 -0.21 -0.04 6.97 6.81 1nxcA1 HIS 356 HE1 0.09 0.03 -0.13 -0.04 7.75 7.69 1nxcA1 LEU 357 H 0.24 0.09 -0.14 -0.55 8.37 8.02 1nxcA1 LEU 357 HA 0.19 0.13 0.23 -0.75 4.35 4.15 1nxcA1 LEU 357 HB2 0.22 -0.07 -0.02 -0.04 1.64 1.72 1nxcA1 LEU 357 HB3 0.38 0.13 -0.06 -0.04 1.64 2.05 1nxcA1 LEU 357 HG -1.20 -0.09 -0.02 -0.04 1.64 0.28 1nxcA1 LEU 357 HD13 -0.32 0.01 -0.15 -0.04 0.93 0.42 1nxcA1 LEU 357 HD23 -0.04 0.00 -0.21 -0.04 0.89 0.60 1nxcA1 GLU 358 H 0.40 0.09 -0.33 -0.55 8.60 8.22 1nxcA1 GLU 358 HA 0.02 0.11 0.28 -0.75 4.29 3.95 1nxcA1 GLU 358 HB2 0.45 0.07 0.03 -0.04 2.09 2.60 1nxcA1 GLU 358 HB3 0.20 0.02 -0.05 -0.04 1.99 2.11 1nxcA1 GLU 358 HG2 0.37 0.12 -0.10 -0.04 2.34 2.69 1nxcA1 GLU 358 HG3 0.51 0.04 -0.10 -0.04 2.34 2.75 1nxcA1 PHE 359 H 0.45 0.45 -0.17 -0.55 8.34 8.52 1nxcA1 PHE 359 HA -0.02 0.00 0.30 -0.75 4.62 4.15 1nxcA1 PHE 359 HB2 0.05 0.13 0.03 -0.04 3.15 3.31 1nxcA1 PHE 359 HB3 0.04 0.04 -0.18 -0.04 3.06 2.91 1nxcA1 PHE 359 HD2 0.11 0.04 0.03 -0.04 7.28 7.42 1nxcA1 PHE 359 HE2 0.18 0.00 -0.03 -0.04 7.38 7.49 1nxcA1 PHE 359 HZ 0.37 0.03 -0.06 -0.04 7.32 7.63 1nxcA1 MET 360 H 0.07 0.53 -0.20 -0.55 8.47 8.33 1nxcA1 MET 360 HA -0.01 -0.03 0.43 -0.75 4.52 4.16 1nxcA1 MET 360 HB2 -0.05 0.14 0.09 -0.04 2.15 2.29 1nxcA1 MET 360 HB3 -0.10 0.01 -0.00 -0.04 2.03 1.90 1nxcA1 MET 360 HG2 -0.19 0.22 0.03 -0.04 2.63 2.65 1nxcA1 MET 360 HG3 0.06 -0.01 -0.03 -0.04 2.56 2.54 1nxcA1 MET 360 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1nxcA1 HIS 361 H 0.03 0.41 -0.20 -0.55 8.41 8.11 1nxcA1 HIS 361 HA 0.08 0.07 0.51 -0.75 4.63 4.53 1nxcA1 HIS 361 HB2 -0.20 0.08 0.14 -0.04 3.26 3.23 1nxcA1 HIS 361 HB3 -0.00 -0.04 0.02 -0.04 3.20 3.13 1nxcA1 HIS 361 HD2 -0.17 0.06 -0.01 -0.04 6.97 6.80 1nxcA1 HIS 361 HE1 -0.26 0.11 -0.11 -0.04 7.75 7.45 1nxcA1 LEU 362 H -0.11 0.43 -0.18 -0.55 8.37 7.96 1nxcA1 LEU 362 HA -0.29 0.03 0.38 -0.75 4.35 3.72 1nxcA1 LEU 362 HB2 -0.67 0.06 0.15 -0.04 1.64 1.14 1nxcA1 LEU 362 HB3 -1.55 -0.05 0.01 -0.04 1.64 0.01 1nxcA1 LEU 362 HG -0.37 0.17 -0.04 -0.04 1.64 1.36 1nxcA1 LEU 362 HD13 -0.99 -0.04 -0.04 -0.04 0.93 -0.18 1nxcA1 LEU 362 HD23 -0.44 0.00 -0.13 -0.04 0.89 0.29 1nxcA1 SER 363 H 0.01 0.48 -0.18 -0.55 8.46 8.22 1nxcA1 SER 363 HA 0.22 0.09 0.44 -0.75 4.49 4.49 1nxcA1 SER 363 HB2 0.08 0.15 0.15 -0.04 3.95 4.29 1nxcA1 SER 363 HB3 0.09 0.02 -0.12 -0.04 3.93 3.87 1nxcA1 HIS 364 H 0.11 0.37 -0.23 -0.55 8.41 8.11 1nxcA1 HIS 364 HA 0.01 0.03 0.37 -0.75 4.63 4.29 1nxcA1 HIS 364 HB2 -0.04 0.00 0.10 -0.04 3.26 3.29 1nxcA1 HIS 364 HB3 0.06 0.09 0.17 -0.04 3.20 3.47 1nxcA1 HIS 364 HD2 0.02 -0.03 0.04 -0.04 6.97 6.96 1nxcA1 HIS 364 HE1 0.16 0.01 -0.04 -0.04 7.75 7.84 1nxcA1 LEU 365 H -0.01 0.50 -0.12 -0.55 8.37 8.19 1nxcA1 LEU 365 HA -0.25 0.12 0.43 -0.75 4.35 3.89 1nxcA1 LEU 365 HB2 -0.15 0.02 0.11 -0.04 1.64 1.59 1nxcA1 LEU 365 HB3 -0.22 -0.05 0.04 -0.04 1.64 1.36 1nxcA1 LEU 365 HG 0.14 0.08 0.04 -0.04 1.64 1.86 1nxcA1 LEU 365 HD13 -0.32 -0.03 -0.03 -0.04 0.93 0.52 1nxcA1 LEU 365 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1nxcA1 SER 366 H -0.06 0.48 -0.07 -0.55 8.46 8.26 1nxcA1 SER 366 HA -0.05 0.10 0.60 -0.75 4.49 4.39 1nxcA1 SER 366 HB2 0.08 -0.06 0.12 -0.04 3.95 4.05 1nxcA1 SER 366 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.98 1nxcA1 GLY 367 H -0.01 0.35 -0.38 -0.55 8.43 7.85 1nxcA1 GLY 367 HA2 0.02 0.08 0.29 -0.51 4.01 3.89 1nxcA1 GLY 367 HA3 0.00 0.05 0.54 -0.51 4.01 4.09 1nxcA1 ASP 368 H 0.09 0.05 -0.37 -0.55 8.40 7.63 1nxcA1 ASP 368 HA 0.00 0.21 0.70 -0.75 4.63 4.79 1nxcA1 ASP 368 HB2 0.04 0.14 -0.02 -0.04 2.71 2.83 1nxcA1 ASP 368 HB3 0.11 -0.07 0.10 -0.04 2.70 2.80 1nxcA1 PRO 369 HA 0.02 0.07 0.39 -0.51 4.44 4.42 1nxcA1 PRO 369 HB2 -0.03 0.01 -0.07 -0.04 2.28 2.15 1nxcA1 PRO 369 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1nxcA1 PRO 369 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1nxcA1 PRO 369 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 1nxcA1 PRO 369 HD2 -0.03 0.05 0.21 -0.04 3.68 3.86 1nxcA1 PRO 369 HD3 -0.00 0.47 0.35 -0.04 3.65 4.43 1nxcA1 VAL 370 H -0.17 0.13 -0.52 -0.55 8.24 7.13 1nxcA1 VAL 370 HA -0.15 0.07 0.23 -0.75 4.13 3.53 1nxcA1 VAL 370 HB -0.24 0.02 0.03 -0.04 2.12 1.89 1nxcA1 VAL 370 HG13 -0.87 0.02 -0.10 -0.04 0.97 -0.03 1nxcA1 VAL 370 HG23 -0.22 0.02 -0.03 -0.04 0.95 0.67 1nxcA1 PHE 371 H -0.23 0.26 -0.24 -0.55 8.34 7.58 1nxcA1 PHE 371 HA 0.04 0.08 0.33 -0.75 4.62 4.32 1nxcA1 PHE 371 HB2 -0.09 0.05 0.09 -0.04 3.15 3.17 1nxcA1 PHE 371 HB3 -0.24 -0.04 0.07 -0.04 3.06 2.81 1nxcA1 PHE 371 HD2 -0.30 0.08 -0.10 -0.04 7.28 6.92 1nxcA1 PHE 371 HE2 -0.13 0.06 -0.26 -0.04 7.38 7.00 1nxcA1 PHE 371 HZ -0.10 0.05 -0.07 -0.04 7.32 7.15 1nxcA1 ALA 372 H 0.12 0.17 -0.12 -0.55 8.40 8.03 1nxcA1 ALA 372 HA 0.04 -0.00 0.35 -0.75 4.34 3.97 1nxcA1 ALA 372 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1nxcA1 GLU 373 H -0.02 0.48 -0.27 -0.55 8.60 8.24 1nxcA1 GLU 373 HA -0.02 -0.01 0.36 -0.75 4.29 3.87 1nxcA1 GLU 373 HB2 -0.09 0.13 0.13 -0.04 2.09 2.23 1nxcA1 GLU 373 HB3 -0.07 -0.01 -0.03 -0.04 1.99 1.85 1nxcA1 LYS 374 H -0.12 0.47 -0.18 -0.55 8.42 8.03 1nxcA1 LYS 374 HA -0.24 0.07 0.38 -0.75 4.32 3.78 1nxcA1 LYS 374 HB2 -0.50 0.07 0.14 -0.04 1.87 1.54 1nxcA1 LYS 374 HB3 -1.61 -0.01 0.05 -0.04 1.79 0.17 1nxcA1 LYS 374 HG2 -0.31 0.24 0.09 -0.04 1.46 1.44 1nxcA1 LYS 374 HG3 -0.77 -0.04 0.02 -0.04 1.46 0.63 1nxcA1 LYS 374 HD2 -0.41 0.04 0.05 -0.04 1.69 1.33 1nxcA1 LYS 374 HD3 -0.23 -0.05 -0.04 -0.04 1.68 1.32 1nxcA1 LYS 374 HE2 -0.19 -0.05 -0.03 -0.04 2.99 2.69 1nxcA1 LYS 374 HE3 -0.13 0.06 0.01 -0.04 2.99 2.88 1nxcA1 VAL 375 H -0.06 0.36 -0.14 -0.55 8.24 7.85 1nxcA1 VAL 375 HA 0.04 0.10 0.51 -0.75 4.13 4.03 1nxcA1 VAL 375 HB 0.08 -0.09 0.02 -0.04 2.12 2.09 1nxcA1 VAL 375 HG13 -0.14 0.02 -0.15 -0.04 0.97 0.65 1nxcA1 VAL 375 HG23 -0.20 0.06 0.01 -0.04 0.95 0.78 1nxcA1 MET 376 H 0.01 0.63 -0.09 -0.55 8.47 8.47 1nxcA1 MET 376 HA 0.14 -0.02 0.60 -0.75 4.52 4.50 1nxcA1 MET 376 HB2 0.03 0.14 0.11 -0.04 2.15 2.39 1nxcA1 MET 376 HB3 0.06 -0.05 0.03 -0.04 2.03 2.03 1nxcA1 MET 376 HG2 0.06 0.10 0.03 -0.04 2.63 2.77 1nxcA1 MET 376 HG3 0.06 -0.02 -0.04 -0.04 2.56 2.52 1nxcA1 MET 376 HE3 0.19 -0.01 -0.04 -0.04 2.10 2.21 1nxcA1 LYS 377 H -0.00 0.51 -0.24 -0.55 8.42 8.13 1nxcA1 LYS 377 HA 0.00 0.00 0.54 -0.75 4.32 4.11 1nxcA1 LYS 377 HB2 -0.03 0.00 0.12 -0.04 1.87 1.92 1nxcA1 LYS 377 HB3 -0.03 0.18 0.16 -0.04 1.79 2.05 1nxcA1 LYS 377 HG2 -0.03 0.02 0.05 -0.04 1.46 1.46 1nxcA1 LYS 377 HG3 -0.03 0.01 -0.10 -0.04 1.46 1.29 1nxcA1 LYS 377 HD2 -0.02 -0.13 0.11 -0.04 1.69 1.61 1nxcA1 LYS 377 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 1nxcA1 ILE 378 H 0.05 0.34 -0.23 -0.55 8.25 7.86 1nxcA1 ILE 378 HA -0.02 0.03 0.39 -0.75 4.18 3.82 1nxcA1 ILE 378 HB 0.17 0.17 0.17 -0.04 1.89 2.35 1nxcA1 ILE 378 HG12 -0.00 -0.10 0.01 -0.04 1.49 1.36 1nxcA1 ILE 378 HG13 0.09 0.20 0.06 -0.04 1.21 1.53 1nxcA1 ILE 378 HG23 0.28 -0.01 -0.19 -0.04 0.93 0.96 1nxcA1 ILE 378 HD13 0.26 0.01 0.05 -0.04 0.88 1.16 1nxcA1 ARG 379 H 0.13 0.36 -0.24 -0.55 8.46 8.15 1nxcA1 ARG 379 HA 0.16 -0.01 0.38 -0.75 4.34 4.11 1nxcA1 ARG 379 HB2 0.11 0.24 0.16 -0.04 1.90 2.37 1nxcA1 ARG 379 HB3 0.10 -0.06 -0.03 -0.04 1.80 1.78 1nxcA1 ARG 379 HG2 0.20 0.09 0.07 -0.04 1.67 1.99 1nxcA1 ARG 379 HG3 0.17 -0.04 0.02 -0.04 1.67 1.77 1nxcA1 ARG 379 HD2 0.08 -0.03 -0.06 -0.04 3.22 3.17 1nxcA1 ARG 379 HD3 0.15 0.00 -0.02 -0.04 3.22 3.31 1nxcA1 THR 380 H 0.05 0.42 -0.27 -0.55 8.28 7.93 1nxcA1 THR 380 HA 0.03 -0.03 0.32 -0.75 4.39 3.95 1nxcA1 THR 380 HB -0.00 0.20 0.18 -0.04 4.32 4.65 1nxcA1 THR 380 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 1nxcA1 VAL 381 H -0.02 0.52 -0.16 -0.55 8.24 8.02 1nxcA1 VAL 381 HA -0.08 0.04 0.45 -0.75 4.13 3.78 1nxcA1 VAL 381 HB -0.12 0.08 0.10 -0.04 2.12 2.14 1nxcA1 VAL 381 HG13 -0.23 -0.03 -0.15 -0.04 0.97 0.53 1nxcA1 VAL 381 HG23 -0.11 0.02 0.01 -0.04 0.95 0.84 1nxcA1 LEU 382 H 0.02 0.47 -0.16 -0.55 8.37 8.15 1nxcA1 LEU 382 HA -0.05 0.01 0.35 -0.75 4.35 3.90 1nxcA1 LEU 382 HB2 0.19 0.11 0.13 -0.04 1.64 2.03 1nxcA1 LEU 382 HB3 0.34 -0.05 -0.06 -0.04 1.64 1.83 1nxcA1 LEU 382 HG 0.13 0.09 -0.01 -0.04 1.64 1.81 1nxcA1 LEU 382 HD13 0.31 -0.03 -0.11 -0.04 0.93 1.05 1nxcA1 LEU 382 HD23 0.32 -0.02 -0.07 -0.04 0.89 1.08 1nxcA1 ASN 383 H 0.06 0.51 -0.19 -0.55 8.53 8.36 1nxcA1 ASN 383 HA 0.10 0.04 0.28 -0.75 4.76 4.43 1nxcA1 ASN 383 HB2 0.06 0.11 0.08 -0.04 2.88 3.09 1nxcA1 ASN 383 HB3 0.05 -0.06 0.04 -0.04 2.79 2.79 1nxcA1 ASN 383 HD21 0.10 -0.11 -0.05 -0.04 7.03 6.93 1nxcA1 ASN 383 HD22 0.08 0.02 -0.11 -0.04 7.74 7.69 1nxcA1 LYS 384 H -0.02 0.31 -0.44 -0.55 8.42 7.72 1nxcA1 LYS 384 HA -0.01 0.00 0.58 -0.75 4.32 4.14 1nxcA1 LYS 384 HB2 -0.08 0.23 0.11 -0.04 1.87 2.10 1nxcA1 LYS 384 HB3 -0.06 -0.10 0.03 -0.04 1.79 1.61 1nxcA1 LYS 384 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.34 1nxcA1 LYS 384 HG3 -0.02 0.16 0.05 -0.04 1.46 1.61 1nxcA1 LYS 384 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.62 1nxcA1 LYS 384 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.55 1nxcA1 LYS 384 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1nxcA1 LYS 384 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1nxcA1 LEU 385 H -0.07 0.41 -0.29 -0.55 8.37 7.87 1nxcA1 LEU 385 HA -0.10 0.00 0.69 -0.75 4.35 4.19 1nxcA1 LEU 385 HB2 -0.20 0.17 0.12 -0.04 1.64 1.69 1nxcA1 LEU 385 HB3 -0.26 0.00 -0.01 -0.04 1.64 1.33 1nxcA1 LEU 385 HG -0.37 0.13 0.04 -0.04 1.64 1.39 1nxcA1 LEU 385 HD13 -1.36 -0.01 -0.03 -0.04 0.93 -0.51 1nxcA1 LEU 385 HD23 -0.55 0.02 0.13 -0.04 0.89 0.44 1nxcA1 ASP 386 H 0.06 0.07 0.17 -0.55 8.40 8.15 1nxcA1 ASP 386 HA 0.06 0.09 0.66 -0.75 4.63 4.68 1nxcA1 ASP 386 HB2 0.13 -0.04 0.11 -0.04 2.71 2.87 1nxcA1 ASP 386 HB3 0.07 -0.03 -0.07 -0.04 2.70 2.64 1nxcA1 LYS 387 H 0.01 0.15 0.09 -0.55 8.42 8.12 1nxcA1 LYS 387 HA -0.10 0.23 0.75 -0.75 4.32 4.45 1nxcA1 LYS 387 HB2 -0.15 -0.06 0.05 -0.04 1.87 1.67 1nxcA1 LYS 387 HB3 -0.31 -0.09 -0.36 -0.04 1.79 1.00 1nxcA1 LYS 387 HG2 -1.15 -0.04 -0.28 -0.04 1.46 -0.06 1nxcA1 LYS 387 HG3 -0.66 0.05 -0.15 -0.04 1.46 0.67 1nxcA1 LYS 387 HD2 -0.02 -0.02 -0.14 -0.04 1.69 1.47 1nxcA1 LYS 387 HD3 0.16 0.00 -0.46 -0.04 1.68 1.34 1nxcA1 LYS 387 HE2 -0.04 -0.13 -0.01 -0.04 2.99 2.76 1nxcA1 LYS 387 HE3 -0.07 -0.10 -0.09 -0.04 2.99 2.70 1nxcA1 PRO 388 HA -0.07 -0.00 0.39 -0.51 4.44 4.25 1nxcA1 PRO 388 HB2 -0.07 -0.02 0.01 -0.04 2.28 2.16 1nxcA1 PRO 388 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 1nxcA1 PRO 388 HG2 -0.52 -0.02 0.04 -0.04 2.03 1.49 1nxcA1 PRO 388 HG3 -0.92 -0.00 0.07 -0.04 2.03 1.14 1nxcA1 PRO 388 HD2 -0.64 0.28 0.30 -0.04 3.68 3.58 1nxcA1 PRO 388 HD3 -0.29 0.23 0.18 -0.04 3.65 3.73 1nxcA1 GLU 389 H -0.07 0.14 0.21 -0.55 8.60 8.34 1nxcA1 GLU 389 HA -0.08 0.03 0.33 -0.75 4.29 3.82 1nxcA1 GLU 389 HB2 -0.59 0.15 0.08 -0.04 2.09 1.69 1nxcA1 GLU 389 HB3 -0.67 0.02 0.18 -0.04 1.99 1.49 1nxcA1 GLU 389 HG2 -0.02 -0.09 -0.28 -0.04 2.34 1.90 1nxcA1 GLU 389 HG3 -0.07 0.01 -0.07 -0.04 2.34 2.16 1nxcA1 GLY 390 H -0.13 0.47 -0.28 -0.55 8.43 7.94 1nxcA1 GLY 390 HA2 -0.08 0.02 0.22 -0.51 4.01 3.66 1nxcA1 GLY 390 HA3 -0.04 0.07 0.56 -0.51 4.01 4.09 1nxcA1 LEU 391 H -0.32 0.37 -0.63 -0.55 8.37 7.24 1nxcA1 LEU 391 HA -0.08 0.11 0.53 -0.75 4.35 4.15 1nxcA1 LEU 391 HB2 -0.68 0.13 -0.10 -0.04 1.64 0.94 1nxcA1 LEU 391 HB3 -0.43 -0.11 -0.13 -0.04 1.64 0.92 1nxcA1 LEU 391 HG -0.51 0.14 -0.29 -0.04 1.64 0.93 1nxcA1 LEU 391 HD13 -1.60 -0.02 -0.14 -0.04 0.93 -0.87 1nxcA1 LEU 391 HD23 -0.21 0.02 -0.32 -0.04 0.89 0.34 1nxcA1 TYR 392 H 0.16 0.10 0.03 -0.55 8.29 8.04 1nxcA1 TYR 392 HA -0.52 0.25 0.80 -0.75 4.56 4.33 1nxcA1 TYR 392 HB2 0.07 -0.12 0.11 -0.04 3.06 3.08 1nxcA1 TYR 392 HB3 -0.20 0.09 -0.04 -0.04 2.98 2.79 1nxcA1 TYR 392 HD2 0.19 -0.02 -0.06 -0.04 7.15 7.22 1nxcA1 TYR 392 HE2 0.26 0.03 -0.08 -0.04 6.85 7.03 1nxcA1 PRO 393 HA -0.11 0.11 0.49 -0.51 4.44 4.42 1nxcA1 PRO 393 HB2 -0.32 0.06 0.05 -0.04 2.28 2.03 1nxcA1 PRO 393 HB3 -0.05 0.08 0.10 -0.04 2.02 2.11 1nxcA1 PRO 393 HG2 -1.76 0.08 0.09 -0.04 2.03 0.40 1nxcA1 PRO 393 HG3 -0.81 -0.04 0.02 -0.04 2.03 1.16 1nxcA1 PRO 393 HD2 -2.94 0.13 0.22 -0.04 3.68 1.04 1nxcA1 PRO 393 HD3 -1.12 0.36 0.14 -0.04 3.65 2.98 1nxcA1 ASN 394 H 0.00 0.44 0.38 -0.55 8.53 8.80 1nxcA1 ASN 394 HA -0.16 0.10 0.56 -0.75 4.76 4.50 1nxcA1 ASN 394 HB2 -0.29 0.04 0.17 -0.04 2.88 2.76 1nxcA1 ASN 394 HB3 -0.45 -0.15 0.18 -0.04 2.79 2.33 1nxcA1 ASN 394 HD21 0.04 -0.09 -0.13 -0.04 7.03 6.82 1nxcA1 ASN 394 HD22 0.03 -0.03 -0.14 -0.04 7.74 7.57 1nxcA1 TYR 395 H 0.19 0.20 -0.36 -0.55 8.29 7.77 1nxcA1 TYR 395 HA 0.20 0.33 0.94 -0.75 4.56 5.29 1nxcA1 TYR 395 HB2 0.17 0.01 0.06 -0.04 3.06 3.26 1nxcA1 TYR 395 HB3 0.15 0.04 -0.02 -0.04 2.98 3.12 1nxcA1 TYR 395 HD2 0.10 0.19 -0.03 -0.04 7.15 7.36 1nxcA1 TYR 395 HE2 0.19 -0.01 -0.01 -0.04 6.85 6.97 1nxcA1 LEU 396 H 0.34 0.68 0.18 -0.55 8.37 9.02 1nxcA1 LEU 396 HA 0.23 0.15 0.63 -0.75 4.35 4.60 1nxcA1 LEU 396 HB2 0.42 0.02 -0.31 -0.04 1.64 1.72 1nxcA1 LEU 396 HB3 0.04 -0.06 -0.09 -0.04 1.64 1.49 1nxcA1 LEU 396 HG -0.39 0.04 -0.29 -0.04 1.64 0.97 1nxcA1 LEU 396 HD13 -0.29 0.01 -0.20 -0.04 0.93 0.41 1nxcA1 LEU 396 HD23 -0.27 0.01 -0.40 -0.04 0.89 0.19 1nxcA1 ASN 397 H 0.02 0.74 0.12 -0.55 8.53 8.85 1nxcA1 ASN 397 HA 0.00 0.09 0.48 -0.75 4.76 4.58 1nxcA1 ASN 397 HB2 0.03 0.10 0.03 -0.04 2.88 3.01 1nxcA1 ASN 397 HB3 -0.03 -0.14 0.18 -0.04 2.79 2.76 1nxcA1 ASN 397 HD21 0.03 0.07 0.05 -0.04 7.03 7.13 1nxcA1 ASN 397 HD22 0.03 0.05 -0.07 -0.04 7.74 7.72 1nxcA1 PRO 398 HA -0.27 0.11 0.42 -0.51 4.44 4.19 1nxcA1 PRO 398 HB2 -0.65 0.06 0.01 -0.04 2.28 1.66 1nxcA1 PRO 398 HB3 -0.44 0.14 -0.02 -0.04 2.02 1.65 1nxcA1 PRO 398 HG2 -0.45 0.02 0.05 -0.04 2.03 1.61 1nxcA1 PRO 398 HG3 -0.42 0.03 0.02 -0.04 2.03 1.62 1nxcA1 PRO 398 HD2 -0.05 0.16 0.23 -0.04 3.68 3.98 1nxcA1 PRO 398 HD3 -0.07 0.02 0.35 -0.04 3.65 3.91 1nxcA1 SER 399 H -0.12 0.05 -0.19 -0.55 8.46 7.66 1nxcA1 SER 399 HA -0.11 0.15 0.79 -0.75 4.49 4.57 1nxcA1 SER 399 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.94 1nxcA1 SER 399 HB3 -0.02 0.05 0.03 -0.04 3.93 3.95 1nxcA1 SER 400 H -0.07 -0.02 -0.04 -0.55 8.46 7.78 1nxcA1 SER 400 HA -0.06 0.22 0.64 -0.75 4.49 4.54 1nxcA1 SER 400 HB2 -0.04 0.05 0.07 -0.04 3.95 3.99 1nxcA1 SER 400 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 1nxcA1 GLY 401 H -0.13 0.32 -0.15 -0.55 8.43 7.92 1nxcA1 GLY 401 HA2 -0.21 0.04 0.23 -0.51 4.01 3.56 1nxcA1 GLY 401 HA3 -0.16 0.13 0.48 -0.51 4.01 3.95 1nxcA1 GLN 402 H -0.11 -0.05 -0.22 -0.55 8.47 7.54 1nxcA1 GLN 402 HA -0.33 0.23 0.80 -0.75 4.36 4.31 1nxcA1 GLN 402 HB2 -0.03 -0.07 -0.04 -0.04 2.15 1.97 1nxcA1 GLN 402 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 1nxcA1 GLN 402 HG2 -0.08 0.07 -0.23 -0.04 2.40 2.12 1nxcA1 GLN 402 HG3 -0.04 -0.03 -0.04 -0.04 2.39 2.24 1nxcA1 GLN 402 HE21 -0.12 0.02 -0.10 -0.04 6.97 6.72 1nxcA1 GLN 402 HE22 -0.11 0.28 -0.17 -0.04 7.69 7.65 1nxcA1 TRP 403 H -0.12 0.14 0.17 -0.55 7.97 7.61 1nxcA1 TRP 403 HA 0.10 0.10 0.48 -0.75 4.62 4.54 1nxcA1 TRP 403 HB2 0.20 -0.06 0.12 -0.04 3.23 3.45 1nxcA1 TRP 403 HB3 0.18 0.11 0.12 -0.04 3.23 3.60 1nxcA1 TRP 403 HD1 0.05 -0.07 0.11 -0.04 7.22 7.27 1nxcA1 TRP 403 HE1 -0.08 0.62 0.18 -0.04 10.20 10.88 1nxcA1 TRP 403 HE3 0.09 0.18 -0.03 -0.04 7.59 7.79 1nxcA1 TRP 403 HZ2 -0.15 0.07 -0.12 -0.04 7.44 7.20 1nxcA1 TRP 403 HZ3 0.11 -0.04 -0.14 -0.04 7.13 7.01 1nxcA1 TRP 403 HH2 0.10 -0.03 -0.04 -0.04 7.19 7.18 1nxcA1 GLY 404 H 0.43 0.40 -0.01 -0.55 8.43 8.70 1nxcA1 GLY 404 HA2 0.15 0.15 0.68 -0.51 4.01 4.48 1nxcA1 GLY 404 HA3 0.17 -0.07 0.31 -0.51 4.01 3.92 1nxcA1 GLN 405 H -0.05 0.02 0.11 -0.55 8.47 8.00 1nxcA1 GLN 405 HA 0.01 0.11 0.26 -0.75 4.36 3.98 1nxcA1 GLN 405 HB2 -0.15 0.02 0.04 -0.04 2.15 2.02 1nxcA1 GLN 405 HB3 -0.14 0.03 0.12 -0.04 2.02 1.99 1nxcA1 GLN 405 HG2 -0.44 -0.08 0.13 -0.04 2.40 1.97 1nxcA1 GLN 405 HG3 -0.57 -0.05 -0.11 -0.04 2.39 1.62 1nxcA1 GLN 405 HE21 -0.15 0.05 0.02 -0.04 6.97 6.85 1nxcA1 GLN 405 HE22 -0.55 -0.08 0.05 -0.04 7.69 7.07 1nxcA1 HIS 406 H 0.13 0.14 0.13 -0.55 8.41 8.27 1nxcA1 HIS 406 HA 0.11 0.18 0.46 -0.75 4.63 4.63 1nxcA1 HIS 406 HB2 0.17 -0.07 0.26 -0.04 3.26 3.58 1nxcA1 HIS 406 HB3 0.37 0.01 0.15 -0.04 3.20 3.68 1nxcA1 HIS 406 HD2 0.08 0.24 -0.13 -0.04 6.97 7.12 1nxcA1 HIS 406 HE1 0.10 0.01 0.02 -0.04 7.75 7.83 1nxcA1 HIS 407 H 0.38 0.47 0.17 -0.55 8.41 8.89 1nxcA1 HIS 407 HA 0.23 0.24 0.96 -0.75 4.63 5.30 1nxcA1 HIS 407 HB2 0.35 -0.04 0.14 -0.04 3.26 3.67 1nxcA1 HIS 407 HB3 0.19 0.02 -0.01 -0.04 3.20 3.36 1nxcA1 HIS 407 HD2 0.13 -0.03 -0.54 -0.04 6.97 6.49 1nxcA1 HIS 407 HE1 0.07 0.01 -0.04 -0.04 7.75 7.76 1nxcA1 VAL 408 H 0.31 0.80 0.37 -0.55 8.24 9.18 1nxcA1 VAL 408 HA 0.09 0.22 0.91 -0.75 4.13 4.60 1nxcA1 VAL 408 HB 0.17 -0.04 0.05 -0.04 2.12 2.25 1nxcA1 VAL 408 HG13 -0.08 0.02 -0.16 -0.04 0.97 0.71 1nxcA1 VAL 408 HG23 -0.09 0.04 -0.51 -0.04 0.95 0.34 1nxcA1 SER 409 H 0.12 0.34 0.16 -0.55 8.46 8.53 1nxcA1 SER 409 HA 0.08 0.18 0.66 -0.75 4.49 4.64 1nxcA1 SER 409 HB2 0.07 0.10 -0.17 -0.04 3.95 3.92 1nxcA1 SER 409 HB3 0.07 0.10 -0.08 -0.04 3.93 3.97 1nxcA1 VAL 410 H 0.05 0.28 0.12 -0.55 8.24 8.15 1nxcA1 VAL 410 HA 0.20 0.15 0.76 -0.75 4.13 4.48 1nxcA1 VAL 410 HB 0.02 0.03 0.09 -0.04 2.12 2.21 1nxcA1 VAL 410 HG13 0.01 0.01 0.13 -0.04 0.97 1.08 1nxcA1 VAL 410 HG23 -0.22 0.03 -0.06 -0.04 0.95 0.66 1nxcA1 GLY 411 H 0.08 0.07 -0.11 -0.55 8.43 7.94 1nxcA1 GLY 411 HA2 0.13 0.20 0.62 -0.51 4.01 4.45 1nxcA1 GLY 411 HA3 0.07 -0.03 0.39 -0.51 4.01 3.92 1nxcA1 GLY 412 H 0.03 0.10 0.11 -0.55 8.43 8.13 1nxcA1 GLY 412 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1nxcA1 GLY 412 HA3 0.00 0.10 0.33 -0.51 4.01 3.93 1nxcA1 LEU 413 H -0.06 0.10 0.12 -0.55 8.37 7.98 1nxcA1 LEU 413 HA -0.12 -0.05 0.37 -0.75 4.35 3.80 1nxcA1 LEU 413 HB2 -0.05 0.23 0.30 -0.04 1.64 2.08 1nxcA1 LEU 413 HB3 -0.15 0.01 0.21 -0.04 1.64 1.67 1nxcA1 LEU 413 HG 0.00 -0.03 -0.43 -0.04 1.64 1.14 1nxcA1 LEU 413 HD13 0.07 0.02 -0.03 -0.04 0.93 0.94 1nxcA1 LEU 413 HD23 0.08 -0.02 0.00 -0.04 0.89 0.91 1nxcA1 GLY 414 H -0.01 0.35 -0.37 -0.55 8.43 7.85 1nxcA1 GLY 414 HA2 -0.13 0.11 0.90 -0.51 4.01 4.38 1nxcA1 GLY 414 HA3 0.12 0.40 0.30 -0.51 4.01 4.32 1nxcA1 ASP 415 H 0.12 0.46 -0.12 -0.55 8.40 8.32 1nxcA1 ASP 415 HA 0.35 0.13 0.41 -0.75 4.63 4.77 1nxcA1 ASP 415 HB2 -0.51 0.03 -0.04 -0.04 2.71 2.16 1nxcA1 ASP 415 HB3 0.10 0.20 -0.07 -0.04 2.70 2.89 1nxcA1 SER 416 H -0.18 0.05 -0.18 -0.55 8.46 7.60 1nxcA1 SER 416 HA -0.29 0.05 0.15 -0.75 4.49 3.64 1nxcA1 SER 416 HB2 -0.32 0.03 0.07 -0.04 3.95 3.69 1nxcA1 SER 416 HB3 -0.26 -0.00 0.02 -0.04 3.93 3.64 1nxcA1 PHE 417 H -0.10 0.30 -0.21 -0.55 8.34 7.77 1nxcA1 PHE 417 HA -0.21 0.23 0.47 -0.75 4.62 4.36 1nxcA1 PHE 417 HB2 -0.41 0.03 -0.11 -0.04 3.15 2.61 1nxcA1 PHE 417 HB3 -0.61 0.16 0.03 -0.04 3.06 2.60 1nxcA1 PHE 417 HD2 -0.86 -0.02 -0.03 -0.04 7.28 6.33 1nxcA1 PHE 417 HE2 -0.79 0.02 -0.08 -0.04 7.38 6.49 1nxcA1 PHE 417 HZ -0.43 0.05 -0.09 -0.04 7.32 6.80 1nxcA1 TYR 418 H -0.28 0.29 -0.12 -0.55 8.29 7.63 1nxcA1 TYR 418 HA -0.41 0.08 0.44 -0.75 4.56 3.92 1nxcA1 TYR 418 HB2 0.12 0.08 0.12 -0.04 3.06 3.33 1nxcA1 TYR 418 HB3 0.02 0.01 0.01 -0.04 2.98 2.97 1nxcA1 TYR 418 HD2 -0.03 0.03 -0.06 -0.04 7.15 7.06 1nxcA1 TYR 418 HE2 0.06 0.06 -0.07 -0.04 6.85 6.87 1nxcA1 GLU 419 H 0.17 0.35 -0.05 -0.55 8.60 8.52 1nxcA1 GLU 419 HA 0.18 0.03 0.39 -0.75 4.29 4.13 1nxcA1 GLU 419 HB2 0.06 -0.01 0.02 -0.04 2.09 2.12 1nxcA1 GLU 419 HB3 0.05 0.12 0.08 -0.04 1.99 2.19 1nxcA1 GLU 419 HG2 0.25 0.03 -0.19 -0.04 2.34 2.40 1nxcA1 GLU 419 HG3 0.27 -0.00 -0.03 -0.04 2.34 2.54 1nxcA1 TYR 420 H 0.11 0.50 -0.38 -0.55 8.29 7.97 1nxcA1 TYR 420 HA 0.01 -0.01 0.48 -0.75 4.56 4.29 1nxcA1 TYR 420 HB2 0.00 0.33 0.26 -0.04 3.06 3.61 1nxcA1 TYR 420 HB3 0.05 -0.08 0.09 -0.04 2.98 2.99 1nxcA1 TYR 420 HD2 0.13 -0.10 -0.13 -0.04 7.15 7.00 1nxcA1 TYR 420 HE2 0.17 -0.00 -0.17 -0.04 6.85 6.81 1nxcA1 LEU 421 H -0.14 0.42 -0.19 -0.55 8.37 7.91 1nxcA1 LEU 421 HA -0.12 0.01 0.63 -0.75 4.35 4.12 1nxcA1 LEU 421 HB2 -0.05 0.09 0.18 -0.04 1.64 1.82 1nxcA1 LEU 421 HB3 -0.08 0.06 0.06 -0.04 1.64 1.64 1nxcA1 LEU 421 HG -0.81 0.24 0.06 -0.04 1.64 1.09 1nxcA1 LEU 421 HD13 -0.46 -0.03 -0.18 -0.04 0.93 0.22 1nxcA1 LEU 421 HD23 -0.21 -0.02 -0.02 -0.04 0.89 0.60 1nxcA1 LEU 422 H -0.21 0.40 -0.07 -0.55 8.37 7.95 1nxcA1 LEU 422 HA -0.34 0.04 0.34 -0.75 4.35 3.64 1nxcA1 LEU 422 HB2 -1.86 -0.02 0.06 -0.04 1.64 -0.21 1nxcA1 LEU 422 HB3 -0.44 0.11 0.13 -0.04 1.64 1.40 1nxcA1 LEU 422 HG -0.21 0.00 -0.34 -0.04 1.64 1.05 1nxcA1 LEU 422 HD13 -0.22 -0.00 -0.03 -0.04 0.93 0.64 1nxcA1 LEU 422 HD23 -0.35 -0.02 -0.09 -0.04 0.89 0.39 1nxcA1 LYS 423 H -0.06 0.47 -0.13 -0.55 8.42 8.15 1nxcA1 LYS 423 HA -0.04 0.06 0.32 -0.75 4.32 3.92 1nxcA1 LYS 423 HB2 -0.09 -0.03 0.05 -0.04 1.87 1.76 1nxcA1 LYS 423 HB3 -0.06 -0.00 -0.05 -0.04 1.79 1.64 1nxcA1 LYS 423 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1nxcA1 LYS 423 HG3 -0.01 0.09 0.04 -0.04 1.46 1.55 1nxcA1 LYS 423 HD2 0.18 -0.13 -0.14 -0.04 1.69 1.56 1nxcA1 LYS 423 HD3 0.07 0.16 -0.07 -0.04 1.68 1.80 1nxcA1 LYS 423 HE2 0.18 -0.04 -0.02 -0.04 2.99 3.08 1nxcA1 LYS 423 HE3 0.09 -0.08 -0.05 -0.04 2.99 2.91 1nxcA1 ALA 424 H -0.03 0.49 -0.32 -0.55 8.40 7.99 1nxcA1 ALA 424 HA 0.04 0.01 0.42 -0.75 4.34 4.05 1nxcA1 ALA 424 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 1nxcA1 TRP 425 H 0.17 0.45 -0.28 -0.55 7.97 7.77 1nxcA1 TRP 425 HA -0.03 -0.06 0.42 -0.75 4.62 4.20 1nxcA1 TRP 425 HB2 -0.05 -0.06 0.01 -0.04 3.23 3.09 1nxcA1 TRP 425 HB3 -0.09 0.22 0.14 -0.04 3.23 3.46 1nxcA1 TRP 425 HD1 0.01 -0.07 -0.28 -0.04 7.22 6.84 1nxcA1 TRP 425 HE1 0.03 0.20 -0.12 -0.04 10.20 10.27 1nxcA1 TRP 425 HE3 -0.06 0.04 -0.00 -0.04 7.59 7.53 1nxcA1 TRP 425 HZ2 0.05 0.03 -0.02 -0.04 7.44 7.45 1nxcA1 TRP 425 HZ3 0.16 -0.03 -0.02 -0.04 7.13 7.21 1nxcA1 TRP 425 HH2 0.09 0.08 0.05 -0.04 7.19 7.37 1nxcA1 LEU 426 H -0.00 0.51 -0.05 -0.55 8.37 8.28 1nxcA1 LEU 426 HA -0.54 0.02 0.36 -0.75 4.35 3.44 1nxcA1 LEU 426 HB2 -0.09 0.03 0.08 -0.04 1.64 1.62 1nxcA1 LEU 426 HB3 -0.17 0.05 -0.00 -0.04 1.64 1.48 1nxcA1 LEU 426 HG -0.05 0.13 0.03 -0.04 1.64 1.72 1nxcA1 LEU 426 HD13 -0.05 0.00 -0.08 -0.04 0.93 0.76 1nxcA1 LEU 426 HD23 -0.41 -0.01 -0.03 -0.04 0.89 0.40 1nxcA1 MET 427 H -0.06 0.61 -0.21 -0.55 8.47 8.27 1nxcA1 MET 427 HA -0.07 0.08 0.34 -0.75 4.52 4.11 1nxcA1 MET 427 HB2 0.02 0.08 0.07 -0.04 2.15 2.29 1nxcA1 MET 427 HB3 0.02 -0.03 0.02 -0.04 2.03 2.01 1nxcA1 MET 427 HG2 0.04 -0.07 0.12 -0.04 2.63 2.67 1nxcA1 MET 427 HG3 0.09 0.06 -0.09 -0.04 2.56 2.59 1nxcA1 MET 427 HE3 0.05 0.02 -0.01 -0.04 2.10 2.11 1nxcA1 SER 428 H -0.08 0.31 -0.49 -0.55 8.46 7.65 1nxcA1 SER 428 HA -0.07 0.22 0.76 -0.75 4.49 4.65 1nxcA1 SER 428 HB2 0.01 -0.04 0.17 -0.04 3.95 4.05 1nxcA1 SER 428 HB3 0.03 0.11 0.12 -0.04 3.93 4.15 1nxcA1 ASP 429 H -0.17 0.35 -0.42 -0.55 8.40 7.61 1nxcA1 ASP 429 HA -0.20 0.08 0.29 -0.75 4.63 4.04 1nxcA1 ASP 429 HB2 -0.13 0.08 -0.23 -0.04 2.71 2.39 1nxcA1 ASP 429 HB3 -0.10 0.07 0.28 -0.04 2.70 2.91 1nxcA1 LYS 430 H -0.35 0.34 -0.13 -0.55 8.42 7.73 1nxcA1 LYS 430 HA -0.82 0.06 0.16 -0.75 4.32 2.97 1nxcA1 LYS 430 HB2 -0.22 0.17 -0.15 -0.04 1.87 1.63 1nxcA1 LYS 430 HB3 -0.15 -0.06 0.11 -0.04 1.79 1.65 1nxcA1 LYS 430 HG2 -1.65 -0.02 -0.13 -0.04 1.46 -0.38 1nxcA1 LYS 430 HG3 -0.57 0.01 -0.20 -0.04 1.46 0.65 1nxcA1 LYS 430 HD2 -0.29 0.01 -0.08 -0.04 1.69 1.29 1nxcA1 LYS 430 HD3 -0.36 -0.02 -0.04 -0.04 1.68 1.22 1nxcA1 LYS 430 HE2 -0.31 0.00 -0.06 -0.04 2.99 2.58 1nxcA1 LYS 430 HE3 -1.30 -0.03 -0.07 -0.04 2.99 1.55 1nxcA1 THR 431 H -0.01 0.26 -0.41 -0.55 8.28 7.57 1nxcA1 THR 431 HA 0.11 0.17 0.69 -0.75 4.39 4.61 1nxcA1 THR 431 HB 0.04 -0.10 0.09 -0.04 4.32 4.32 1nxcA1 THR 431 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1nxcA1 ASP 432 H 0.19 0.15 -0.08 -0.55 8.40 8.12 1nxcA1 ASP 432 HA 0.12 0.12 0.70 -0.75 4.63 4.81 1nxcA1 ASP 432 HB2 0.12 0.12 0.06 -0.04 2.71 2.97 1nxcA1 ASP 432 HB3 0.21 0.01 0.06 -0.04 2.70 2.94 1nxcA1 LEU 433 H 0.11 0.43 0.07 -0.55 8.37 8.44 1nxcA1 LEU 433 HA 0.00 0.11 0.30 -0.75 4.35 4.01 1nxcA1 LEU 433 HB2 0.05 -0.01 0.06 -0.04 1.64 1.69 1nxcA1 LEU 433 HB3 0.01 -0.01 0.02 -0.04 1.64 1.63 1nxcA1 LEU 433 HG 0.12 0.17 -0.01 -0.04 1.64 1.87 1nxcA1 LEU 433 HD13 0.05 -0.00 0.02 -0.04 0.93 0.97 1nxcA1 LEU 433 HD23 0.17 0.01 -0.05 -0.04 0.89 0.98 1nxcA1 GLU 434 H 0.05 0.12 -0.11 -0.55 8.60 8.11 1nxcA1 GLU 434 HA 0.02 0.10 0.50 -0.75 4.29 4.16 1nxcA1 GLU 434 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 1nxcA1 GLU 434 HB3 0.05 -0.05 0.04 -0.04 1.99 1.98 1nxcA1 GLU 434 HG2 0.05 -0.01 -0.28 -0.04 2.34 2.06 1nxcA1 GLU 434 HG3 0.05 0.03 -0.02 -0.04 2.34 2.37 1nxcA1 ALA 435 H 0.03 0.13 -0.33 -0.55 8.40 7.67 1nxcA1 ALA 435 HA -0.03 0.04 0.39 -0.75 4.34 3.99 1nxcA1 ALA 435 HB3 0.02 0.10 0.08 -0.04 1.41 1.57 1nxcA1 LYS 436 H -0.21 0.32 -0.21 -0.55 8.42 7.75 1nxcA1 LYS 436 HA -0.45 0.02 0.32 -0.75 4.32 3.46 1nxcA1 LYS 436 HB2 -2.21 0.02 0.06 -0.04 1.87 -0.30 1nxcA1 LYS 436 HB3 -0.58 0.10 0.12 -0.04 1.79 1.39 1nxcA1 LYS 436 HG2 -0.34 -0.06 -0.21 -0.04 1.46 0.80 1nxcA1 LYS 436 HG3 -1.81 0.02 -0.01 -0.04 1.46 -0.38 1nxcA1 LYS 436 HD2 -0.60 0.03 -0.03 -0.04 1.69 1.05 1nxcA1 LYS 436 HD3 -0.32 -0.02 -0.04 -0.04 1.68 1.26 1nxcA1 LYS 436 HE2 -0.32 -0.04 -0.04 -0.04 2.99 2.54 1nxcA1 LYS 436 HE3 -0.25 0.11 -0.01 -0.04 2.99 2.80 1nxcA1 LYS 437 H -0.11 0.50 -0.14 -0.55 8.42 8.12 1nxcA1 LYS 437 HA 0.01 0.02 0.42 -0.75 4.32 4.01 1nxcA1 MET 438 H 0.01 0.57 -0.11 -0.55 8.47 8.38 1nxcA1 MET 438 HA 0.11 0.03 0.44 -0.75 4.52 4.34 1nxcA1 MET 438 HB2 0.01 0.09 0.15 -0.04 2.15 2.35 1nxcA1 MET 438 HB3 0.06 -0.06 -0.03 -0.04 2.03 1.96 1nxcA1 MET 438 HG2 0.17 -0.01 0.01 -0.04 2.63 2.76 1nxcA1 MET 438 HG3 0.07 0.12 0.07 -0.04 2.56 2.78 1nxcA1 MET 438 HE3 0.27 -0.00 -0.06 -0.04 2.10 2.27 1nxcA1 TYR 439 H 0.01 0.56 -0.28 -0.55 8.29 8.04 1nxcA1 TYR 439 HA -0.15 -0.02 0.41 -0.75 4.56 4.05 1nxcA1 TYR 439 HB2 -0.24 -0.08 -0.08 -0.04 3.06 2.62 1nxcA1 TYR 439 HB3 -0.43 0.17 0.11 -0.04 2.98 2.79 1nxcA1 TYR 439 HD2 -1.09 0.07 -0.02 -0.04 7.15 6.07 1nxcA1 TYR 439 HE2 -0.54 -0.00 -0.11 -0.04 6.85 6.15 1nxcA1 PHE 440 H -0.02 0.60 0.03 -0.55 8.34 8.40 1nxcA1 PHE 440 HA -0.36 -0.02 0.37 -0.75 4.62 3.86 1nxcA1 PHE 440 HB2 -0.09 0.09 0.14 -0.04 3.15 3.24 1nxcA1 PHE 440 HB3 -0.06 -0.04 0.05 -0.04 3.06 2.97 1nxcA1 PHE 440 HD2 -0.18 0.03 0.01 -0.04 7.28 7.10 1nxcA1 PHE 440 HE2 -0.31 0.01 -0.08 -0.04 7.38 6.96 1nxcA1 PHE 440 HZ 0.12 0.14 -0.19 -0.04 7.32 7.35 1nxcA1 ASP 441 H 0.05 0.62 -0.11 -0.55 8.40 8.41 1nxcA1 ASP 441 HA 0.03 -0.00 0.55 -0.75 4.63 4.45 1nxcA1 ASP 441 HB2 0.08 0.14 0.14 -0.04 2.71 3.03 1nxcA1 ASP 441 HB3 0.06 -0.04 0.01 -0.04 2.70 2.69 1nxcA1 ALA 442 H 0.01 0.52 -0.21 -0.55 8.40 8.17 1nxcA1 ALA 442 HA 0.16 0.12 0.40 -0.75 4.34 4.27 1nxcA1 ALA 442 HB3 0.13 0.01 0.13 -0.04 1.41 1.64 1nxcA1 VAL 443 H -0.26 0.60 -0.05 -0.55 8.24 7.98 1nxcA1 VAL 443 HA -0.12 -0.03 0.41 -0.75 4.13 3.63 1nxcA1 VAL 443 HB -0.02 -0.07 0.04 -0.04 2.12 2.03 1nxcA1 VAL 443 HG13 -0.47 0.02 -0.01 -0.04 0.97 0.47 1nxcA1 VAL 443 HG23 -0.32 0.04 0.02 -0.04 0.95 0.65 1nxcA1 GLN 444 H -0.02 0.53 -0.21 -0.55 8.47 8.23 1nxcA1 GLN 444 HA -0.01 -0.01 0.48 -0.75 4.36 4.07 1nxcA1 GLN 444 HB2 0.03 0.03 0.13 -0.04 2.15 2.30 1nxcA1 GLN 444 HB3 0.00 0.15 0.16 -0.04 2.02 2.29 1nxcA1 GLN 444 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.32 1nxcA1 GLN 444 HG3 -0.04 -0.00 -0.19 -0.04 2.39 2.12 1nxcA1 GLN 444 HE21 -0.11 -0.02 0.00 -0.04 6.97 6.80 1nxcA1 GLN 444 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 1nxcA1 ALA 445 H -0.01 0.52 -0.13 -0.55 8.40 8.24 1nxcA1 ALA 445 HA -0.02 0.02 0.51 -0.75 4.34 4.09 1nxcA1 ALA 445 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 1nxcA1 ILE 446 H -0.06 0.51 -0.18 -0.55 8.25 7.97 1nxcA1 ILE 446 HA -0.09 -0.03 0.41 -0.75 4.18 3.72 1nxcA1 ILE 446 HB -0.08 0.13 0.16 -0.04 1.89 2.06 1nxcA1 ILE 446 HG12 -0.21 -0.12 -0.05 -0.04 1.49 1.07 1nxcA1 ILE 446 HG13 -0.15 0.11 -0.01 -0.04 1.21 1.12 1nxcA1 ILE 446 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.67 1nxcA1 ILE 446 HD13 -0.60 -0.02 -0.14 -0.04 0.88 0.08 1nxcA1 GLU 447 H -0.07 0.64 -0.10 -0.55 8.60 8.51 1nxcA1 GLU 447 HA -0.10 -0.06 0.41 -0.75 4.29 3.78 1nxcA1 GLU 447 HB2 -0.08 0.15 0.20 -0.04 2.09 2.32 1nxcA1 GLU 447 HB3 -0.09 -0.03 0.00 -0.04 1.99 1.84 1nxcA1 GLU 447 HG2 -0.18 -0.10 0.02 -0.04 2.34 2.04 1nxcA1 GLU 447 HG3 -0.08 0.20 0.04 -0.04 2.34 2.46 1nxcA1 THR 448 H -0.14 0.46 -0.19 -0.55 8.28 7.86 1nxcA1 THR 448 HA -0.18 0.02 0.39 -0.75 4.39 3.87 1nxcA1 THR 448 HB -0.45 0.11 0.18 -0.04 4.32 4.12 1nxcA1 THR 448 HG23 -0.48 -0.03 -0.05 -0.04 1.22 0.62 1nxcA1 HIS 449 H -0.11 0.43 -0.12 -0.55 8.41 8.06 1nxcA1 HIS 449 HA 0.02 0.14 0.51 -0.75 4.63 4.54 1nxcA1 HIS 449 HB2 -0.25 0.09 0.02 -0.04 3.26 3.08 1nxcA1 HIS 449 HB3 -0.15 -0.11 -0.02 -0.04 3.20 2.87 1nxcA1 HIS 449 HD2 -0.17 0.12 0.09 -0.04 6.97 6.96 1nxcA1 HIS 449 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.67 1nxcA1 LEU 450 H -0.03 0.48 0.01 -0.55 8.37 8.29 1nxcA1 LEU 450 HA 0.06 0.12 0.83 -0.75 4.35 4.61 1nxcA1 LEU 450 HB2 -0.04 0.13 0.13 -0.04 1.64 1.81 1nxcA1 LEU 450 HB3 -0.01 -0.10 -0.00 -0.04 1.64 1.49 1nxcA1 LEU 450 HG 0.08 0.01 -0.18 -0.04 1.64 1.50 1nxcA1 LEU 450 HD13 -0.17 0.02 -0.35 -0.04 0.93 0.39 1nxcA1 LEU 450 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.68 1nxcA1 ILE 451 H -0.08 0.36 0.12 -0.55 8.25 8.10 1nxcA1 ILE 451 HA -0.17 0.15 0.89 -0.75 4.18 4.29 1nxcA1 ILE 451 HB -0.11 0.17 0.22 -0.04 1.89 2.12 1nxcA1 ILE 451 HG12 -0.04 -0.07 -0.11 -0.04 1.49 1.24 1nxcA1 ILE 451 HG13 -0.06 0.06 -0.18 -0.04 1.21 0.99 1nxcA1 ILE 451 HG23 -0.14 -0.01 -0.14 -0.04 0.93 0.59 1nxcA1 ILE 451 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.63 1nxcA1 ARG 452 H -0.54 0.50 0.39 -0.55 8.46 8.25 1nxcA1 ARG 452 HA -0.20 0.20 0.80 -0.75 4.34 4.39 1nxcA1 ARG 452 HB2 -0.85 -0.08 -0.08 -0.04 1.90 0.85 1nxcA1 ARG 452 HB3 -0.17 -0.01 0.03 -0.04 1.80 1.60 1nxcA1 ARG 452 HG2 -0.14 0.02 -0.69 -0.04 1.67 0.82 1nxcA1 ARG 452 HG3 0.05 -0.07 -0.17 -0.04 1.67 1.44 1nxcA1 ARG 452 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.08 1nxcA1 ARG 452 HD3 -0.07 0.27 -0.02 -0.04 3.22 3.35 1nxcA1 LYS 453 H -0.11 0.24 0.14 -0.55 8.42 8.14 1nxcA1 LYS 453 HA -0.05 0.29 0.86 -0.75 4.32 4.66 1nxcA1 LYS 453 HB2 -0.05 -0.02 -0.12 -0.04 1.87 1.64 1nxcA1 LYS 453 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 1nxcA1 LYS 453 HG2 0.03 0.01 -0.27 -0.04 1.46 1.19 1nxcA1 LYS 453 HG3 0.01 -0.02 -0.47 -0.04 1.46 0.93 1nxcA1 LYS 453 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.54 1nxcA1 LYS 453 HD3 0.02 0.03 -0.10 -0.04 1.68 1.58 1nxcA1 LYS 453 HE2 0.00 0.02 -0.10 -0.04 2.99 2.87 1nxcA1 LYS 453 HE3 -0.03 -0.02 -0.13 -0.04 2.99 2.77 1nxcA1 SER 454 H 0.15 0.54 0.18 -0.55 8.46 8.78 1nxcA1 SER 454 HA 0.22 0.15 0.52 -0.75 4.49 4.63 1nxcA1 SER 454 HB2 0.23 0.01 0.16 -0.04 3.95 4.30 1nxcA1 SER 454 HB3 0.22 0.11 0.11 -0.04 3.93 4.32 1nxcA1 SER 455 H 0.09 0.17 0.17 -0.55 8.46 8.35 1nxcA1 SER 455 HA 0.05 0.16 0.39 -0.75 4.49 4.33 1nxcA1 SER 455 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 1nxcA1 SER 455 HB3 0.04 0.02 0.14 -0.04 3.93 4.08 1nxcA1 GLY 456 H 0.08 -0.00 -0.25 -0.55 8.43 7.72 1nxcA1 GLY 456 HA2 0.04 0.16 0.53 -0.51 4.01 4.24 1nxcA1 GLY 456 HA3 0.06 0.00 0.23 -0.51 4.01 3.80 1nxcA1 GLY 457 H 0.07 0.45 -0.55 -0.55 8.43 7.86 1nxcA1 GLY 457 HA2 0.05 0.08 0.16 -0.51 4.01 3.78 1nxcA1 GLY 457 HA3 0.05 0.14 0.37 -0.51 4.01 4.06 1nxcA1 LEU 458 H 0.11 -0.04 -0.14 -0.55 8.37 7.75 1nxcA1 LEU 458 HA 0.09 0.19 0.77 -0.75 4.35 4.64 1nxcA1 LEU 458 HB2 0.22 -0.12 0.00 -0.04 1.64 1.70 1nxcA1 LEU 458 HB3 0.17 0.08 -0.07 -0.04 1.64 1.78 1nxcA1 LEU 458 HG 0.13 -0.02 -0.22 -0.04 1.64 1.48 1nxcA1 LEU 458 HD13 0.19 0.00 -0.12 -0.04 0.93 0.96 1nxcA1 LEU 458 HD23 0.08 0.03 -0.16 -0.04 0.89 0.81 1nxcA1 THR 459 H 0.06 0.18 0.16 -0.55 8.28 8.12 1nxcA1 THR 459 HA -0.07 0.28 0.81 -0.75 4.39 4.66 1nxcA1 THR 459 HB 0.03 -0.05 0.02 -0.04 4.32 4.27 1nxcA1 THR 459 HG23 -0.06 0.00 -0.17 -0.04 1.22 0.96 1nxcA1 TYR 460 H -0.36 0.73 0.36 -0.55 8.29 8.47 1nxcA1 TYR 460 HA -0.04 0.10 0.68 -0.75 4.56 4.54 1nxcA1 TYR 460 HB2 -0.23 -0.05 -0.09 -0.04 3.06 2.64 1nxcA1 TYR 460 HB3 -0.75 0.03 -0.29 -0.04 2.98 1.92 1nxcA1 TYR 460 HD2 -0.39 0.08 -0.35 -0.04 7.15 6.45 1nxcA1 TYR 460 HE2 0.00 -0.04 -0.27 -0.04 6.85 6.50 1nxcA1 ILE 461 H 0.14 0.12 0.07 -0.55 8.25 8.03 1nxcA1 ILE 461 HA -0.04 0.26 0.86 -0.75 4.18 4.51 1nxcA1 ILE 461 HB 0.05 -0.13 0.12 -0.04 1.89 1.89 1nxcA1 ILE 461 HG12 0.06 0.10 -0.23 -0.04 1.49 1.38 1nxcA1 ILE 461 HG13 0.09 -0.06 -0.10 -0.04 1.21 1.09 1nxcA1 ILE 461 HG23 0.01 0.04 -0.09 -0.04 0.93 0.86 1nxcA1 ILE 461 HD13 0.13 0.00 -0.06 -0.04 0.88 0.91 1nxcA1 ALA 462 H -0.01 0.77 0.23 -0.55 8.40 8.85 1nxcA1 ALA 462 HA 0.13 0.17 0.73 -0.75 4.34 4.61 1nxcA1 ALA 462 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1nxcA1 GLU 463 H 0.03 0.43 0.44 -0.55 8.60 8.95 1nxcA1 GLU 463 HA 0.09 0.19 1.07 -0.75 4.29 4.89 1nxcA1 GLU 463 HB2 0.01 -0.05 0.18 -0.04 2.09 2.20 1nxcA1 GLU 463 HB3 0.04 0.04 0.06 -0.04 1.99 2.08 1nxcA1 GLU 463 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 1nxcA1 GLU 463 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 1nxcA1 TRP 464 H 0.24 0.58 0.33 -0.55 7.97 8.57 1nxcA1 TRP 464 HA -0.04 0.21 0.60 -0.75 4.62 4.63 1nxcA1 TRP 464 HB2 -0.02 0.08 -0.24 -0.04 3.23 3.00 1nxcA1 TRP 464 HB3 -0.02 -0.06 0.08 -0.04 3.23 3.20 1nxcA1 TRP 464 HD1 -0.00 0.21 -0.19 -0.04 7.22 7.19 1nxcA1 TRP 464 HE1 -0.07 0.10 -0.06 -0.04 10.20 10.13 1nxcA1 TRP 464 HE3 -0.00 -0.03 -0.26 -0.04 7.59 7.25 1nxcA1 TRP 464 HZ2 -0.12 0.08 -0.09 -0.04 7.44 7.26 1nxcA1 TRP 464 HZ3 0.00 0.04 -0.04 -0.04 7.13 7.08 1nxcA1 TRP 464 HH2 -0.04 0.04 -0.09 -0.04 7.19 7.06 1nxcA1 LYS 465 H -0.38 0.56 0.11 -0.55 8.42 8.15 1nxcA1 LYS 465 HA -0.00 0.23 0.96 -0.75 4.32 4.75 1nxcA1 LYS 465 HB2 -0.21 0.08 0.16 -0.04 1.87 1.86 1nxcA1 LYS 465 HB3 -0.23 -0.02 0.04 -0.04 1.79 1.54 1nxcA1 LYS 465 HG2 -0.33 0.06 -0.13 -0.04 1.46 1.03 1nxcA1 LYS 465 HG3 -0.18 0.01 -0.31 -0.04 1.46 0.94 1nxcA1 LYS 465 HD2 -0.26 0.02 -0.06 -0.04 1.69 1.35 1nxcA1 LYS 465 HD3 -0.97 -0.01 -0.04 -0.04 1.68 0.62 1nxcA1 LYS 465 HE2 -0.47 -0.03 -0.06 -0.04 2.99 2.39 1nxcA1 LYS 465 HE3 -0.18 -0.01 -0.11 -0.04 2.99 2.65 1nxcA1 GLY 466 H -0.19 0.59 0.19 -0.55 8.43 8.48 1nxcA1 GLY 466 HA2 -0.28 0.05 0.37 -0.51 4.01 3.64 1nxcA1 GLY 466 HA3 -0.21 0.03 0.41 -0.51 4.01 3.73 1nxcA1 GLY 467 H -2.97 0.05 -0.32 -0.55 8.43 4.64 1nxcA1 GLY 467 HA2 -0.90 0.03 0.23 -0.51 4.01 2.87 1nxcA1 GLY 467 HA3 -0.44 0.17 0.49 -0.51 4.01 3.72 1nxcA1 LEU 468 H -0.62 0.43 -0.42 -0.55 8.37 7.21 1nxcA1 LEU 468 HA -0.19 0.13 0.66 -0.75 4.35 4.19 1nxcA1 LEU 468 HB2 -0.17 0.03 0.03 -0.04 1.64 1.49 1nxcA1 LEU 468 HB3 -0.22 0.10 0.17 -0.04 1.64 1.65 1nxcA1 LEU 468 HG -0.09 0.05 -0.40 -0.04 1.64 1.15 1nxcA1 LEU 468 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1nxcA1 LEU 468 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.72 1nxcA1 LEU 469 H -0.08 0.17 0.19 -0.55 8.37 8.11 1nxcA1 LEU 469 HA -0.07 0.25 0.71 -0.75 4.35 4.49 1nxcA1 LEU 469 HB2 -0.09 -0.05 0.10 -0.04 1.64 1.56 1nxcA1 LEU 469 HB3 -0.39 -0.04 -0.12 -0.04 1.64 1.05 1nxcA1 LEU 469 HG 0.08 0.02 0.01 -0.04 1.64 1.71 1nxcA1 LEU 469 HD13 0.02 0.03 -0.06 -0.04 0.93 0.87 1nxcA1 LEU 469 HD23 0.21 0.05 -0.15 -0.04 0.89 0.97 1nxcA1 GLU 470 H -0.06 0.74 0.40 -0.55 8.60 9.13 1nxcA1 GLU 470 HA 0.01 0.13 0.85 -0.75 4.29 4.53 1nxcA1 GLU 470 HB2 -0.04 0.06 0.04 -0.04 2.09 2.12 1nxcA1 GLU 470 HB3 -0.02 -0.05 0.18 -0.04 1.99 2.06 1nxcA1 GLU 470 HG2 0.02 -0.06 -0.29 -0.04 2.34 1.96 1nxcA1 GLU 470 HG3 0.02 0.01 -0.00 -0.04 2.34 2.33 1nxcA1 HIS 471 H 0.19 0.17 -0.00 -0.55 8.41 8.22 1nxcA1 HIS 471 HA 0.25 0.16 0.43 -0.75 4.63 4.71 1nxcA1 HIS 471 HB2 0.09 -0.08 0.06 -0.04 3.26 3.30 1nxcA1 HIS 471 HB3 0.14 0.03 -0.01 -0.04 3.20 3.31 1nxcA1 HIS 471 HD2 0.07 0.02 -0.04 -0.04 6.97 6.98 1nxcA1 HIS 471 HE1 0.11 0.06 -0.07 -0.04 7.75 7.82 1nxcA1 LYS 472 H 0.11 0.55 0.32 -0.55 8.42 8.84 1nxcA1 LYS 472 HA 0.03 0.20 0.86 -0.75 4.32 4.66 1nxcA1 LYS 472 HB2 0.00 -0.02 -0.26 -0.04 1.87 1.55 1nxcA1 LYS 472 HB3 0.01 -0.01 -0.13 -0.04 1.79 1.61 1nxcA1 MET 473 H -0.26 0.72 0.35 -0.55 8.47 8.74 1nxcA1 MET 473 HA -0.08 0.15 0.87 -0.75 4.52 4.70 1nxcA1 MET 473 HB2 0.13 0.06 -0.14 -0.04 2.15 2.16 1nxcA1 MET 473 HB3 -0.42 0.01 0.02 -0.04 2.03 1.60 1nxcA1 MET 473 HG2 -0.14 0.07 -0.13 -0.04 2.63 2.39 1nxcA1 MET 473 HG3 0.02 0.00 0.14 -0.04 2.56 2.68 1nxcA1 MET 473 HE3 0.17 0.02 -0.12 -0.04 2.10 2.13 1nxcA1 GLY 474 H -0.09 0.08 0.21 -0.55 8.43 8.08 1nxcA1 GLY 474 HA2 -0.13 0.35 1.07 -0.51 4.01 4.79 1nxcA1 GLY 474 HA3 -0.02 -0.14 0.48 -0.51 4.01 3.82 1nxcA1 HIS 475 H 0.21 0.72 0.24 -0.55 8.41 9.04 1nxcA1 HIS 475 HA 0.31 0.11 0.52 -0.75 4.63 4.82 1nxcA1 HIS 475 HB2 0.18 0.36 0.10 -0.04 3.26 3.87 1nxcA1 HIS 475 HB3 0.12 -0.12 0.08 -0.04 3.20 3.23 1nxcA1 HIS 475 HD2 0.30 0.22 -0.17 -0.04 6.97 7.27 1nxcA1 HIS 475 HE1 0.24 -0.26 -0.29 -0.04 7.75 7.40 1nxcA1 LEU 476 H 0.16 0.14 -0.09 -0.55 8.37 8.03 1nxcA1 LEU 476 HA 0.17 0.08 0.42 -0.75 4.35 4.27 1nxcA1 LEU 476 HB2 0.08 -0.12 0.14 -0.04 1.64 1.69 1nxcA1 LEU 476 HB3 0.07 0.04 -0.02 -0.04 1.64 1.68 1nxcA1 LEU 476 HG 0.07 0.02 0.08 -0.04 1.64 1.78 1nxcA1 LEU 476 HD13 0.03 -0.01 0.04 -0.04 0.93 0.96 1nxcA1 LEU 476 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1nxcA1 THR 477 H 0.11 0.06 -0.24 -0.55 8.28 7.66 1nxcA1 THR 477 HA 0.22 0.21 0.40 -0.75 4.39 4.48 1nxcA1 THR 477 HB 0.06 0.21 0.05 -0.04 4.32 4.60 1nxcA1 THR 477 HG23 0.05 0.03 -0.06 -0.04 1.22 1.19 1nxcA1 CYS 478 H 0.12 0.37 -0.49 -0.55 8.50 7.95 1nxcA1 CYS 478 HA 0.03 0.06 0.29 -0.75 4.58 4.20 1nxcA1 CYS 478 HB2 -0.08 0.14 0.01 -0.04 2.97 3.00 1nxcA1 CYS 478 HB3 -0.07 -0.02 -0.06 -0.04 2.97 2.77 1nxcA1 PHE 479 H 0.26 0.36 -0.37 -0.55 8.34 8.05 1nxcA1 PHE 479 HA -0.06 0.11 0.47 -0.75 4.62 4.40 1nxcA1 PHE 479 HB2 -0.02 -0.00 0.08 -0.04 3.15 3.17 1nxcA1 PHE 479 HB3 -0.00 0.06 0.14 -0.04 3.06 3.22 1nxcA1 PHE 479 HD2 -0.04 0.11 -0.00 -0.04 7.28 7.31 1nxcA1 PHE 479 HE2 -0.03 0.11 0.03 -0.04 7.38 7.45 1nxcA1 PHE 479 HZ -0.00 0.06 0.01 -0.04 7.32 7.34 1nxcA1 ALA 480 H -0.61 0.55 -0.33 -0.55 8.40 7.46 1nxcA1 ALA 480 HA -1.59 -0.00 0.23 -0.75 4.34 2.21 1nxcA1 ALA 480 HB3 -0.84 0.03 0.09 -0.04 1.41 0.65 1nxcA1 GLY 481 H -0.26 0.34 -0.30 -0.55 8.43 7.67 1nxcA1 GLY 481 HA2 0.04 0.05 0.52 -0.51 4.01 4.11 1nxcA1 GLY 481 HA3 -0.03 0.10 0.33 -0.51 4.01 3.89 1nxcA1 GLY 482 H -0.16 0.23 -0.07 -0.55 8.43 7.88 1nxcA1 GLY 482 HA2 -0.11 0.06 0.50 -0.51 4.01 3.95 1nxcA1 GLY 482 HA3 -0.13 0.07 0.28 -0.51 4.01 3.72 1nxcA1 MET 483 H -0.43 0.32 -0.20 -0.55 8.47 7.61 1nxcA1 MET 483 HA -0.29 0.06 0.43 -0.75 4.52 3.97 1nxcA1 MET 483 HB2 -0.20 -0.02 0.02 -0.04 2.15 1.91 1nxcA1 MET 483 HB3 -0.68 0.05 0.12 -0.04 2.03 1.47 1nxcA1 MET 483 HG2 -0.04 0.04 -0.29 -0.04 2.63 2.29 1nxcA1 MET 483 HG3 -0.08 0.01 -0.02 -0.04 2.56 2.42 1nxcA1 MET 483 HE3 -0.39 0.00 -0.05 -0.04 2.10 1.62 1nxcA1 PHE 484 H -0.41 0.69 -0.03 -0.55 8.34 8.03 1nxcA1 PHE 484 HA -0.05 -0.00 0.34 -0.75 4.62 4.16 1nxcA1 PHE 484 HB2 -0.04 0.08 0.15 -0.04 3.15 3.29 1nxcA1 PHE 484 HB3 0.08 0.00 0.03 -0.04 3.06 3.13 1nxcA1 PHE 484 HD2 -0.06 -0.02 -0.12 -0.04 7.28 7.04 1nxcA1 PHE 484 HE2 -0.11 -0.03 -0.09 -0.04 7.38 7.11 1nxcA1 PHE 484 HZ -0.12 -0.03 -0.07 -0.04 7.32 7.07 1nxcA1 ALA 485 H 0.01 0.42 -0.23 -0.55 8.40 8.05 1nxcA1 ALA 485 HA 0.07 0.02 0.31 -0.75 4.34 3.99 1nxcA1 ALA 485 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1nxcA1 LEU 486 H -0.18 0.56 -0.16 -0.55 8.37 8.05 1nxcA1 LEU 486 HA -0.04 0.04 0.43 -0.75 4.35 4.02 1nxcA1 LEU 486 HB2 -0.51 0.02 0.13 -0.04 1.64 1.23 1nxcA1 LEU 486 HB3 -0.28 0.06 0.16 -0.04 1.64 1.55 1nxcA1 LEU 486 HG -0.08 -0.02 -0.14 -0.04 1.64 1.37 1nxcA1 LEU 486 HD13 0.08 0.01 0.05 -0.04 0.93 1.03 1nxcA1 LEU 486 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 1nxcA1 GLY 487 H -0.03 0.44 -0.31 -0.55 8.43 7.98 1nxcA1 GLY 487 HA2 0.09 0.05 0.49 -0.51 4.01 4.13 1nxcA1 GLY 487 HA3 0.01 0.02 0.23 -0.51 4.01 3.75 1nxcA1 ALA 488 H 0.10 0.41 -0.47 -0.55 8.40 7.89 1nxcA1 ALA 488 HA 0.27 -0.00 0.38 -0.75 4.34 4.23 1nxcA1 ALA 488 HB3 0.14 0.04 0.11 -0.04 1.41 1.66 1nxcA1 ASP 489 H 0.10 0.26 -0.15 -0.55 8.40 8.05 1nxcA1 ASP 489 HA 0.08 0.01 0.36 -0.75 4.63 4.32 1nxcA1 ASP 489 HB2 0.04 0.01 0.10 -0.04 2.71 2.82 1nxcA1 ASP 489 HB3 0.06 0.07 0.07 -0.04 2.70 2.85 1nxcA1 GLY 490 H 0.25 0.14 -0.39 -0.55 8.43 7.88 1nxcA1 GLY 490 HA2 0.29 0.09 0.48 -0.51 4.01 4.37 1nxcA1 GLY 490 HA3 0.62 -0.05 0.25 -0.51 4.01 4.32 1nxcA1 ALA 491 H 0.18 0.29 -0.45 -0.55 8.40 7.87 1nxcA1 ALA 491 HA -0.73 0.01 0.35 -0.75 4.34 3.22 1nxcA1 ALA 491 HB3 0.22 -0.01 -0.01 -0.04 1.41 1.57 1nxcA1 PRO 492 HA -0.11 0.06 0.45 -0.51 4.44 4.34 1nxcA1 PRO 492 HB2 -0.09 0.06 -0.09 -0.04 2.28 2.12 1nxcA1 PRO 492 HB3 -0.10 0.00 0.11 -0.04 2.02 1.98 1nxcA1 PRO 492 HG2 -0.15 0.03 0.04 -0.04 2.03 1.91 1nxcA1 PRO 492 HG3 -0.27 0.05 0.08 -0.04 2.03 1.85 1nxcA1 PRO 492 HD2 -0.21 0.05 0.14 -0.04 3.68 3.63 1nxcA1 PRO 492 HD3 -0.97 0.16 0.18 -0.04 3.65 2.98 1nxcA1 GLU 493 H -0.04 0.11 0.14 -0.55 8.60 8.26 1nxcA1 GLU 493 HA -0.01 0.02 0.48 -0.75 4.29 4.02 1nxcA1 GLU 493 HB2 -0.02 0.04 0.16 -0.04 2.09 2.23 1nxcA1 GLU 493 HB3 -0.03 0.00 0.12 -0.04 1.99 2.04 1nxcA1 GLU 493 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.27 1nxcA1 GLU 493 HG3 -0.02 0.01 -0.22 -0.04 2.34 2.07 1nxcA1 ALA 494 H -0.00 0.13 0.23 -0.55 8.40 8.21 1nxcA1 ALA 494 HA -0.01 -0.05 0.38 -0.75 4.34 3.91 1nxcA1 ALA 494 HB3 -0.03 0.06 0.01 -0.04 1.41 1.41 1nxcA1 ARG 495 H 0.01 0.47 -0.25 -0.55 8.46 8.14 1nxcA1 ARG 495 HA -0.05 0.14 0.86 -0.75 4.34 4.53 1nxcA1 ALA 496 H 0.06 0.07 0.05 -0.55 8.40 8.04 1nxcA1 ALA 496 HA 0.20 0.20 0.49 -0.75 4.34 4.47 1nxcA1 ALA 496 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 1nxcA1 GLN 497 H 0.04 0.11 -0.11 -0.55 8.47 7.96 1nxcA1 GLN 497 HA 0.03 0.11 0.44 -0.75 4.36 4.19 1nxcA1 HIS 498 H 0.06 0.11 -0.44 -0.55 8.41 7.59 1nxcA1 HIS 498 HA -0.11 0.03 0.37 -0.75 4.63 4.17 1nxcA1 HIS 498 HB2 -0.18 0.01 0.08 -0.04 3.26 3.14 1nxcA1 HIS 498 HB3 -0.29 0.24 0.12 -0.04 3.20 3.23 1nxcA1 HIS 498 HD2 -1.52 0.05 -0.10 -0.04 6.97 5.36 1nxcA1 HIS 498 HE1 -0.22 0.01 -0.04 -0.04 7.75 7.46 1nxcA1 TYR 499 H 0.05 0.44 -0.21 -0.55 8.29 8.02 1nxcA1 TYR 499 HA -0.27 0.01 0.50 -0.75 4.56 4.04 1nxcA1 TYR 499 HB2 0.09 0.09 0.15 -0.04 3.06 3.35 1nxcA1 TYR 499 HB3 0.09 0.21 -0.02 -0.04 2.98 3.22 1nxcA1 TYR 499 HD2 -0.03 -0.00 -0.03 -0.04 7.15 7.05 1nxcA1 TYR 499 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1nxcA1 LEU 500 H 0.08 0.51 -0.02 -0.55 8.37 8.40 1nxcA1 LEU 500 HA 0.05 0.04 0.57 -0.75 4.35 4.25 1nxcA1 LEU 500 HB2 0.03 0.03 0.17 -0.04 1.64 1.83 1nxcA1 LEU 500 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 1nxcA1 LEU 500 HG 0.06 0.03 0.07 -0.04 1.64 1.76 1nxcA1 LEU 500 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 1nxcA1 LEU 500 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1nxcA1 GLU 501 H -0.04 0.59 -0.23 -0.55 8.60 8.37 1nxcA1 GLU 501 HA 0.01 0.02 0.47 -0.75 4.29 4.04 1nxcA1 GLU 501 HB2 -0.07 0.12 0.14 -0.04 2.09 2.24 1nxcA1 GLU 501 HB3 -0.03 -0.05 -0.00 -0.04 1.99 1.86 1nxcA1 GLU 501 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1nxcA1 GLU 501 HG3 0.00 0.06 0.02 -0.04 2.34 2.37 1nxcA1 LEU 502 H -0.20 0.55 -0.09 -0.55 8.37 8.09 1nxcA1 LEU 502 HA -0.12 0.01 0.47 -0.75 4.35 3.96 1nxcA1 LEU 502 HB2 -0.52 0.10 0.11 -0.04 1.64 1.29 1nxcA1 LEU 502 HB3 -0.28 0.07 0.14 -0.04 1.64 1.54 1nxcA1 LEU 502 HG -0.35 -0.06 -0.20 -0.04 1.64 0.99 1nxcA1 LEU 502 HD13 -0.19 -0.02 -0.02 -0.04 0.93 0.66 1nxcA1 LEU 502 HD23 -0.85 0.00 -0.05 -0.04 0.89 -0.04 1nxcA1 GLY 503 H 0.06 0.65 -0.16 -0.55 8.43 8.43 1nxcA1 GLY 503 HA2 0.17 -0.07 0.58 -0.51 4.01 4.18 1nxcA1 GLY 503 HA3 0.09 0.16 0.34 -0.51 4.01 4.09 1nxcA1 ALA 504 H 0.06 0.54 -0.23 -0.55 8.40 8.22 1nxcA1 ALA 504 HA 0.19 -0.02 0.44 -0.75 4.34 4.20 1nxcA1 ALA 504 HB3 0.14 0.04 0.10 -0.04 1.41 1.65 1nxcA1 GLU 505 H 0.07 0.50 -0.19 -0.55 8.60 8.43 1nxcA1 GLU 505 HA 0.13 0.02 0.54 -0.75 4.29 4.22 1nxcA1 GLU 505 HB2 0.02 0.10 0.18 -0.04 2.09 2.35 1nxcA1 GLU 505 HB3 0.05 -0.11 0.07 -0.04 1.99 1.96 1nxcA1 GLU 505 HG2 0.03 0.22 0.06 -0.04 2.34 2.61 1nxcA1 GLU 505 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1nxcA1 ILE 506 H 0.11 0.62 -0.03 -0.55 8.25 8.40 1nxcA1 ILE 506 HA 0.13 0.10 0.59 -0.75 4.18 4.24 1nxcA1 ILE 506 HB 0.12 0.10 0.17 -0.04 1.89 2.25 1nxcA1 ILE 506 HG12 0.15 0.22 0.00 -0.04 1.49 1.82 1nxcA1 ILE 506 HG13 0.31 -0.05 -0.13 -0.04 1.21 1.30 1nxcA1 ILE 506 HG23 0.05 -0.04 -0.08 -0.04 0.93 0.81 1nxcA1 ILE 506 HD13 0.12 0.01 -0.16 -0.04 0.88 0.80 1nxcA1 ALA 507 H 0.17 0.63 -0.11 -0.55 8.40 8.54 1nxcA1 ALA 507 HA 0.21 -0.04 0.44 -0.75 4.34 4.20 1nxcA1 ALA 507 HB3 0.41 0.04 0.06 -0.04 1.41 1.88 1nxcA1 ARG 508 H 0.28 0.53 -0.18 -0.55 8.46 8.53 1nxcA1 ARG 508 HA 0.10 0.01 0.46 -0.75 4.34 4.15 1nxcA1 ARG 508 HB2 0.31 0.06 0.13 -0.04 1.90 2.36 1nxcA1 ARG 508 HB3 0.17 0.10 0.20 -0.04 1.80 2.23 1nxcA1 ARG 508 HG2 0.10 -0.01 -0.20 -0.04 1.67 1.52 1nxcA1 ARG 508 HG3 0.11 -0.06 0.02 -0.04 1.67 1.70 1nxcA1 ARG 508 HD2 0.14 -0.01 -0.03 -0.04 3.22 3.28 1nxcA1 ARG 508 HD3 0.23 -0.01 -0.01 -0.04 3.22 3.39 1nxcA1 THR 509 H 0.13 0.66 0.01 -0.55 8.28 8.53 1nxcA1 THR 509 HA 0.09 -0.01 0.46 -0.75 4.39 4.18 1nxcA1 THR 509 HB 0.17 0.07 0.22 -0.04 4.32 4.74 1nxcA1 THR 509 HG23 0.35 -0.04 -0.16 -0.04 1.22 1.33 1nxcA1 CYS 510 H 0.09 0.65 -0.18 -0.55 8.50 8.52 1nxcA1 CYS 510 HA -0.11 -0.01 0.43 -0.75 4.58 4.13 1nxcA1 CYS 510 HB2 0.02 0.14 0.15 -0.04 2.97 3.24 1nxcA1 CYS 510 HB3 -0.12 -0.13 0.03 -0.04 2.97 2.71 1nxcA1 HIS 511 H 0.05 0.70 -0.08 -0.55 8.41 8.53 1nxcA1 HIS 511 HA -0.25 -0.03 0.53 -0.75 4.63 4.13 1nxcA1 HIS 511 HB2 -0.47 0.02 0.12 -0.04 3.26 2.90 1nxcA1 HIS 511 HB3 -0.69 0.13 0.18 -0.04 3.20 2.78 1nxcA1 HIS 511 HD2 -0.32 -0.01 0.05 -0.04 6.97 6.64 1nxcA1 HIS 511 HE1 -0.58 0.00 -0.04 -0.04 7.75 7.08 1nxcA1 GLU 512 H -0.14 0.62 -0.17 -0.55 8.60 8.36 1nxcA1 GLU 512 HA -0.32 -0.00 0.50 -0.75 4.29 3.72 1nxcA1 GLU 512 HB2 -0.06 0.11 0.17 -0.04 2.09 2.27 1nxcA1 GLU 512 HB3 -0.09 -0.01 -0.00 -0.04 1.99 1.84 1nxcA1 GLU 512 HG2 -0.08 0.13 0.01 -0.04 2.34 2.36 1nxcA1 GLU 512 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1nxcA1 SER 513 H -0.24 0.41 -0.20 -0.55 8.46 7.89 1nxcA1 SER 513 HA -0.27 0.31 0.53 -0.75 4.49 4.31 1nxcA1 SER 513 HB2 -0.80 -0.07 0.02 -0.04 3.95 3.05 1nxcA1 SER 513 HB3 -1.13 -0.02 0.07 -0.04 3.93 2.82 1nxcA1 TYR 514 H 0.05 0.32 -0.35 -0.55 8.29 7.76 1nxcA1 TYR 514 HA -0.16 -0.06 0.24 -0.75 4.56 3.82 1nxcA1 TYR 514 HB2 -0.13 0.15 0.14 -0.04 3.06 3.18 1nxcA1 TYR 514 HB3 -0.10 0.09 -0.19 -0.04 2.98 2.74 1nxcA1 TYR 514 HD2 -0.05 0.17 -0.05 -0.04 7.15 7.18 1nxcA1 TYR 514 HE2 0.01 0.02 -0.00 -0.04 6.85 6.83 1nxcA1 ASN 515 H -0.26 0.58 0.02 -0.55 8.53 8.32 1nxcA1 ASN 515 HA -0.17 0.01 0.35 -0.75 4.76 4.20 1nxcA1 ASN 515 HB2 -0.59 -0.01 0.09 -0.04 2.88 2.34 1nxcA1 ASN 515 HB3 -0.28 0.07 0.17 -0.04 2.79 2.71 1nxcA1 ASN 515 HD21 -0.10 -0.05 -0.05 -0.04 7.03 6.80 1nxcA1 ASN 515 HD22 -0.17 -0.01 -0.03 -0.04 7.74 7.49 1nxcA1 ARG 516 H -0.12 0.44 -0.35 -0.55 8.46 7.88 1nxcA1 ARG 516 HA -0.04 0.09 0.48 -0.75 4.34 4.11 1nxcA1 ARG 516 HB2 -0.04 0.14 0.08 -0.04 1.90 2.04 1nxcA1 ARG 516 HB3 -0.00 -0.11 0.16 -0.04 1.80 1.80 1nxcA1 ARG 516 HG2 -0.05 -0.06 -0.03 -0.04 1.67 1.48 1nxcA1 ARG 516 HG3 -0.10 0.00 -0.00 -0.04 1.67 1.53 1nxcA1 ARG 516 HD2 -0.08 0.09 -0.06 -0.04 3.22 3.12 1nxcA1 ARG 516 HD3 -0.05 -0.04 -0.00 -0.04 3.22 3.09 1nxcA1 THR 517 H -0.11 0.33 -0.59 -0.55 8.28 7.37 1nxcA1 THR 517 HA -0.05 0.10 0.88 -0.75 4.39 4.56 1nxcA1 THR 517 HB -0.46 0.05 0.17 -0.04 4.32 4.05 1nxcA1 THR 517 HG23 -0.40 0.07 -0.02 -0.04 1.22 0.83 1nxcA1 TYR 518 H -0.03 0.21 0.31 -0.55 8.29 8.22 1nxcA1 TYR 518 HA -0.07 0.13 0.69 -0.75 4.56 4.56 1nxcA1 TYR 518 HB2 -0.04 0.09 -0.15 -0.04 3.06 2.91 1nxcA1 TYR 518 HB3 -0.15 0.07 -0.18 -0.04 2.98 2.68 1nxcA1 TYR 518 HD2 -0.12 0.05 -0.27 -0.04 7.15 6.76 1nxcA1 TYR 518 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1nxcA1 VAL 519 H -0.14 0.35 0.14 -0.55 8.24 8.04 1nxcA1 VAL 519 HA -0.27 0.16 0.31 -0.75 4.13 3.57 1nxcA1 VAL 519 HB -0.36 0.01 0.06 -0.04 2.12 1.80 1nxcA1 VAL 519 HG13 -0.41 0.01 -0.01 -0.04 0.97 0.52 1nxcA1 VAL 519 HG23 -0.24 -0.05 0.02 -0.04 0.95 0.64 1nxcA1 LYS 520 H -0.16 0.10 -0.45 -0.55 8.42 7.35 1nxcA1 LYS 520 HA -0.12 0.35 0.18 -0.75 4.32 3.97 1nxcA1 LYS 520 HB2 0.00 0.12 0.21 -0.04 1.87 2.16 1nxcA1 LYS 520 HB3 0.01 -0.10 0.07 -0.04 1.79 1.73 1nxcA1 LYS 520 HG2 -0.07 0.08 -0.47 -0.04 1.46 0.97 1nxcA1 LYS 520 HG3 -0.02 -0.07 -0.10 -0.04 1.46 1.23 1nxcA1 LYS 520 HD2 -0.06 -0.14 -0.02 -0.04 1.69 1.43 1nxcA1 LYS 520 HD3 -0.09 0.14 -0.03 -0.04 1.68 1.66 1nxcA1 LYS 520 HE2 -0.13 0.19 0.01 -0.04 2.99 3.01 1nxcA1 LYS 520 HE3 -0.09 -0.13 -0.01 -0.04 2.99 2.72 1nxcA1 LEU 521 H -0.34 0.15 -0.12 -0.55 8.37 7.50 1nxcA1 LEU 521 HA -1.19 0.08 0.55 -0.75 4.35 3.04 1nxcA1 LEU 521 HB2 -0.53 -0.04 -0.03 -0.04 1.64 1.00 1nxcA1 LEU 521 HB3 -1.38 -0.08 -0.00 -0.04 1.64 0.13 1nxcA1 LEU 521 HG -0.20 0.14 -0.55 -0.04 1.64 0.98 1nxcA1 LEU 521 HD13 -0.10 -0.02 -0.20 -0.04 0.93 0.57 1nxcA1 LEU 521 HD23 -0.19 0.02 0.05 -0.04 0.89 0.73 1nxcA1 GLY 522 H -2.03 0.03 0.02 -0.55 8.43 5.90 1nxcA1 GLY 522 HA2 -0.31 0.32 0.16 -0.51 4.01 3.67 1nxcA1 GLY 522 HA3 -0.14 -0.02 0.09 -0.51 4.01 3.43 1nxcA1 PRO 523 HA 0.00 0.22 0.37 -0.51 4.44 4.51 1nxcA1 PRO 523 HB2 0.12 0.20 0.17 -0.04 2.28 2.73 1nxcA1 PRO 523 HB3 0.11 -0.03 0.14 -0.04 2.02 2.20 1nxcA1 PRO 523 HG2 0.34 -0.05 -0.28 -0.04 2.03 2.00 1nxcA1 PRO 523 HG3 0.23 -0.06 0.02 -0.04 2.03 2.18 1nxcA1 PRO 523 HD2 -0.00 0.03 0.04 -0.04 3.68 3.71 1nxcA1 PRO 523 HD3 -0.09 0.30 0.16 -0.04 3.65 3.98 1nxcA1 GLU 524 H -0.20 0.28 0.18 -0.55 8.60 8.31 1nxcA1 GLU 524 HA -0.04 -0.10 0.46 -0.75 4.29 3.85 1nxcA1 GLU 524 HB2 -1.16 0.05 0.13 -0.04 2.09 1.07 1nxcA1 GLU 524 HB3 -0.64 0.03 0.18 -0.04 1.99 1.52 1nxcA1 GLU 524 HG2 -0.34 0.05 0.04 -0.04 2.34 2.05 1nxcA1 GLU 524 HG3 -0.15 -0.05 -0.08 -0.04 2.34 2.02 1nxcA1 ALA 525 H -0.02 0.49 0.12 -0.55 8.40 8.44 1nxcA1 ALA 525 HA -0.12 0.16 0.77 -0.75 4.34 4.40 1nxcA1 ALA 525 HB3 -0.07 -0.03 0.01 -0.04 1.41 1.28 1nxcA1 PHE 526 H -0.51 0.68 0.31 -0.55 8.34 8.26 1nxcA1 PHE 526 HA -0.08 0.15 0.34 -0.75 4.62 4.27 1nxcA1 PHE 526 HB2 -0.20 -0.08 -0.31 -0.04 3.15 2.51 1nxcA1 PHE 526 HB3 -0.02 0.10 -0.35 -0.04 3.06 2.74 1nxcA1 PHE 526 HD2 -0.05 0.01 -0.34 -0.04 7.28 6.87 1nxcA1 PHE 526 HE2 0.24 -0.02 -0.26 -0.04 7.38 7.29 1nxcA1 PHE 526 HZ 0.12 -0.03 -0.21 -0.04 7.32 7.16 1nxcA1 ARG 527 H -0.17 0.57 0.20 -0.55 8.46 8.51 1nxcA1 ARG 527 HA -0.14 0.20 0.99 -0.75 4.34 4.64 1nxcA1 ARG 527 HB2 -0.12 0.12 0.05 -0.04 1.90 1.90 1nxcA1 ARG 527 HB3 -0.07 -0.07 0.09 -0.04 1.80 1.70 1nxcA1 ARG 527 HG2 -0.04 0.04 -0.12 -0.04 1.67 1.51 1nxcA1 ARG 527 HG3 -0.06 -0.11 -0.29 -0.04 1.67 1.16 1nxcA1 ARG 527 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.10 1nxcA1 ARG 527 HD3 -0.03 0.04 -0.07 -0.04 3.22 3.12 1nxcA1 PHE 528 H 0.01 0.54 0.24 -0.55 8.34 8.58 1nxcA1 PHE 528 HA -0.11 0.28 0.88 -0.75 4.62 4.91 1nxcA1 PHE 528 HB2 -0.65 0.00 -0.01 -0.04 3.15 2.45 1nxcA1 PHE 528 HB3 -0.35 -0.03 0.18 -0.04 3.06 2.81 1nxcA1 PHE 528 HD2 -0.32 0.00 -0.18 -0.04 7.28 6.75 1nxcA1 PHE 528 HE2 0.04 0.02 -0.20 -0.04 7.38 7.21 1nxcA1 PHE 528 HZ 0.34 0.06 -0.18 -0.04 7.32 7.50 1nxcA1 ASP 529 H -0.02 0.14 0.11 -0.55 8.40 8.07 1nxcA1 ASP 529 HA -0.01 0.12 0.33 -0.75 4.63 4.30 1nxcA1 ASP 529 HB2 -0.03 -0.06 0.27 -0.04 2.71 2.86 1nxcA1 ASP 529 HB3 -0.04 0.16 0.12 -0.04 2.70 2.90 1nxcA1 GLY 530 H -0.02 0.18 0.16 -0.55 8.43 8.21 1nxcA1 GLY 530 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 1nxcA1 GLY 530 HA3 -0.03 0.07 0.47 -0.51 4.01 4.02 1nxcA1 GLY 531 H -0.02 0.01 -0.32 -0.55 8.43 7.55 1nxcA1 GLY 531 HA2 -0.02 -0.00 0.20 -0.51 4.01 3.68 1nxcA1 GLY 531 HA3 -0.03 0.12 0.41 -0.51 4.01 4.00 1nxcA1 VAL 532 H -0.05 0.25 -0.35 -0.55 8.24 7.54 1nxcA1 VAL 532 HA -0.06 0.23 0.88 -0.75 4.13 4.42 1nxcA1 VAL 532 HB -0.11 -0.03 0.00 -0.04 2.12 1.94 1nxcA1 VAL 532 HG13 -0.08 0.05 -0.25 -0.04 0.97 0.65 1nxcA1 VAL 532 HG23 -0.13 0.08 -0.21 -0.04 0.95 0.65 1nxcA1 GLU 533 H -0.10 0.28 0.07 -0.55 8.60 8.31 1nxcA1 GLU 533 HA -0.27 0.16 0.77 -0.75 4.29 4.20 1nxcA1 GLU 533 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 1nxcA1 GLU 533 HB3 0.12 -0.00 -0.03 -0.04 1.99 2.04 1nxcA1 GLU 533 HG2 0.16 0.05 0.10 -0.04 2.34 2.61 1nxcA1 GLU 533 HG3 0.03 0.01 -0.45 -0.04 2.34 1.89 1nxcA1 ALA 534 H -1.07 0.43 0.12 -0.55 8.40 7.33 1nxcA1 ALA 534 HA -0.31 -0.06 0.20 -0.75 4.34 3.42 1nxcA1 ALA 534 HB3 -0.08 0.05 -0.08 -0.04 1.41 1.26 1nxcA1 ILE 535 H -0.20 0.11 -0.18 -0.55 8.25 7.43 1nxcA1 ILE 535 HA 0.06 0.23 0.62 -0.75 4.18 4.34 1nxcA1 ILE 535 HB -0.19 0.03 0.14 -0.04 1.89 1.83 1nxcA1 ILE 535 HG12 -0.13 -0.16 -0.09 -0.04 1.49 1.07 1nxcA1 ILE 535 HG13 -0.15 -0.01 -0.29 -0.04 1.21 0.71 1nxcA1 ILE 535 HG23 -0.02 0.06 -0.10 -0.04 0.93 0.83 1nxcA1 ILE 535 HD13 -0.17 0.02 -0.02 -0.04 0.88 0.67 1nxcA1 ALA 536 H 0.14 0.18 0.16 -0.55 8.40 8.33 1nxcA1 ALA 536 HA 0.01 -0.00 0.70 -0.75 4.34 4.29 1nxcA1 ALA 536 HB3 0.12 0.05 0.05 -0.04 1.41 1.59 1nxcA1 THR 537 H -0.04 -0.08 0.14 -0.55 8.28 7.75 1nxcA1 THR 537 HA -0.11 0.27 0.82 -0.75 4.39 4.62 1nxcA1 THR 537 HB -0.06 0.04 0.03 -0.04 4.32 4.29 1nxcA1 THR 537 HG23 -0.08 0.04 -0.19 -0.04 1.22 0.94 1nxcA1 ARG 538 H -0.02 -0.03 0.12 -0.55 8.46 7.97 1nxcA1 ARG 538 HA -0.01 0.17 0.63 -0.75 4.34 4.37 1nxcA1 ARG 538 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 1nxcA1 ARG 538 HB3 0.00 -0.03 0.02 -0.04 1.80 1.76 1nxcA1 GLN 539 H 0.00 0.22 0.19 -0.55 8.47 8.33 1nxcA1 GLN 539 HA 0.03 0.13 0.35 -0.75 4.36 4.12 1nxcA1 GLN 539 HB2 0.00 0.07 0.16 -0.04 2.15 2.34 1nxcA1 GLN 539 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 1nxcA1 GLN 539 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 1nxcA1 GLN 539 HG3 0.03 -0.00 -0.09 -0.04 2.39 2.28 1nxcA1 GLN 539 HE21 0.03 -0.00 0.02 -0.04 6.97 6.97 1nxcA1 GLN 539 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 1nxcA1 ASN 540 H 0.03 0.06 -0.21 -0.55 8.53 7.87 1nxcA1 ASN 540 HA 0.11 0.19 0.52 -0.75 4.76 4.83 1nxcA1 ASN 540 HB2 0.07 0.03 0.16 -0.04 2.88 3.10 1nxcA1 ASN 540 HB3 0.03 0.02 0.07 -0.04 2.79 2.88 1nxcA1 ASN 540 HD21 0.00 0.01 -0.03 -0.04 7.03 6.98 1nxcA1 ASN 540 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 1nxcA1 GLU 541 H 0.06 0.48 -0.52 -0.55 8.60 8.07 1nxcA1 GLU 541 HA -0.05 0.15 0.86 -0.75 4.29 4.50 1nxcA1 GLU 541 HB2 -0.04 -0.08 0.17 -0.04 2.09 2.09 1nxcA1 GLU 541 HB3 0.01 -0.03 -0.10 -0.04 1.99 1.83 1nxcA1 GLU 541 HG2 0.02 0.37 0.04 -0.04 2.34 2.72 1nxcA1 GLU 541 HG3 0.02 0.16 0.04 -0.04 2.34 2.51 1nxcA1 LYS 542 H 0.11 0.42 0.01 -0.55 8.42 8.41 1nxcA1 LYS 542 HA 0.14 0.12 0.71 -0.75 4.32 4.53 1nxcA1 LYS 542 HB2 0.13 0.23 0.25 -0.04 1.87 2.44 1nxcA1 LYS 542 HB3 0.23 -0.19 0.27 -0.04 1.79 2.05 1nxcA1 LYS 542 HG2 0.19 -0.02 -0.09 -0.04 1.46 1.51 1nxcA1 LYS 542 HG3 0.08 0.13 -0.05 -0.04 1.46 1.57 1nxcA1 LYS 542 HD2 0.07 0.01 0.03 -0.04 1.69 1.76 1nxcA1 LYS 542 HD3 0.20 -0.08 0.00 -0.04 1.68 1.77 1nxcA1 LYS 542 HE2 -0.17 0.08 -0.18 -0.04 2.99 2.68 1nxcA1 LYS 542 HE3 -0.03 -0.02 -0.53 -0.04 2.99 2.37 1nxcA1 TYR 543 H 0.04 -0.02 -0.29 -0.55 8.29 7.47 1nxcA1 TYR 543 HA 0.03 0.14 0.33 -0.75 4.56 4.31 1nxcA1 TYR 543 HB2 0.01 0.11 0.10 -0.04 3.06 3.24 1nxcA1 TYR 543 HB3 0.02 0.09 0.12 -0.04 2.98 3.17 1nxcA1 TYR 543 HD2 0.01 -0.01 -0.19 -0.04 7.15 6.92 1nxcA1 TYR 543 HE2 0.01 0.08 0.05 -0.04 6.85 6.94 1nxcA1 TYR 544 H 0.22 0.62 0.23 -0.55 8.29 8.81 1nxcA1 TYR 544 HA -0.01 0.09 0.71 -0.75 4.56 4.59 1nxcA1 TYR 544 HB2 -0.09 0.35 -0.08 -0.04 3.06 3.19 1nxcA1 TYR 544 HB3 -0.04 -0.02 0.12 -0.04 2.98 3.00 1nxcA1 TYR 544 HD2 -0.08 0.12 0.01 -0.04 7.15 7.17 1nxcA1 TYR 544 HE2 0.04 0.08 -0.03 -0.04 6.85 6.91 1nxcA1 ILE 545 H -0.16 0.17 0.02 -0.55 8.25 7.73 1nxcA1 ILE 545 HA -0.13 0.18 0.99 -0.75 4.18 4.46 1nxcA1 ILE 545 HB 0.03 0.01 0.17 -0.04 1.89 2.06 1nxcA1 ILE 545 HG12 0.20 0.01 0.04 -0.04 1.49 1.69 1nxcA1 ILE 545 HG13 0.17 -0.03 0.06 -0.04 1.21 1.37 1nxcA1 ILE 545 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 1nxcA1 ILE 545 HD13 0.21 0.00 0.02 -0.04 0.88 1.07 1nxcA1 LEU 546 H -1.31 0.22 -0.33 -0.55 8.37 6.41 1nxcA1 LEU 546 HA -0.28 0.13 0.22 -0.75 4.35 3.67 1nxcA1 LEU 546 HB2 -0.10 0.07 -0.18 -0.04 1.64 1.39 1nxcA1 LEU 546 HB3 -0.02 0.01 0.12 -0.04 1.64 1.70 1nxcA1 LEU 546 HG -0.20 -0.10 -0.30 -0.04 1.64 1.00 1nxcA1 LEU 546 HD13 -0.30 -0.03 -0.17 -0.04 0.93 0.39 1nxcA1 LEU 546 HD23 -0.34 0.06 -0.14 -0.04 0.89 0.43 1nxcA1 ARG 547 H -0.66 -0.06 -0.30 -0.55 8.46 6.89 1nxcA1 ARG 547 HA 0.11 0.13 0.21 -0.75 4.34 4.03 1nxcA1 ARG 547 HB2 -0.55 0.01 0.01 -0.04 1.90 1.33 1nxcA1 ARG 547 HB3 -0.09 -0.08 -0.02 -0.04 1.80 1.57 1nxcA1 ARG 547 HG2 -0.15 0.09 -0.07 -0.04 1.67 1.50 1nxcA1 ARG 547 HG3 -0.17 -0.13 -0.09 -0.04 1.67 1.24 1nxcA1 ARG 547 HD2 -0.19 -0.01 -0.06 -0.04 3.22 2.92 1nxcA1 ARG 547 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.07 1nxcA1 PRO 548 HA 0.27 0.22 0.69 -0.51 4.44 5.11 1nxcA1 PRO 548 HB2 0.27 0.06 -0.12 -0.04 2.28 2.45 1nxcA1 PRO 548 HB3 0.21 0.04 -0.06 -0.04 2.02 2.17 1nxcA1 PRO 548 HG2 0.08 0.04 -0.06 -0.04 2.03 2.05 1nxcA1 PRO 548 HG3 0.05 0.08 -0.00 -0.04 2.03 2.11 1nxcA1 PRO 548 HD2 -0.12 0.03 0.16 -0.04 3.68 3.70 1nxcA1 PRO 548 HD3 -0.04 0.19 0.12 -0.04 3.65 3.88 1nxcA1 GLU 549 H 0.36 0.12 -0.15 -0.55 8.60 8.38 1nxcA1 GLU 549 HA 0.09 0.10 -0.03 -0.75 4.29 3.70 1nxcA1 GLU 549 HB2 0.21 0.10 0.01 -0.04 2.09 2.36 1nxcA1 GLU 549 HB3 0.13 -0.04 -0.10 -0.04 1.99 1.94 1nxcA1 GLU 549 HG2 0.18 0.11 0.11 -0.04 2.34 2.69 1nxcA1 GLU 549 HG3 0.13 0.05 0.02 -0.04 2.34 2.50 1nxcA1 VAL 550 H 0.05 0.08 -0.26 -0.55 8.24 7.56 1nxcA1 VAL 550 HA -0.29 0.13 0.47 -0.75 4.13 3.69 1nxcA1 VAL 550 HB -0.34 -0.00 0.02 -0.04 2.12 1.76 1nxcA1 VAL 550 HG13 -1.00 0.04 -0.17 -0.04 0.97 -0.20 1nxcA1 VAL 550 HG23 -0.41 0.00 -0.04 -0.04 0.95 0.47 1nxcA1 ILE 551 H -0.09 0.10 -0.14 -0.55 8.25 7.56 1nxcA1 ILE 551 HA -0.29 0.07 0.39 -0.75 4.18 3.60 1nxcA1 ILE 551 HB 0.10 0.03 0.10 -0.04 1.89 2.09 1nxcA1 ILE 551 HG12 0.20 0.06 0.03 -0.04 1.49 1.74 1nxcA1 ILE 551 HG13 0.02 -0.10 -0.01 -0.04 1.21 1.08 1nxcA1 ILE 551 HG23 0.14 0.03 -0.19 -0.04 0.93 0.88 1nxcA1 ILE 551 HD13 0.24 0.03 -0.01 -0.04 0.88 1.09 1nxcA1 GLU 552 H -0.09 0.62 -0.15 -0.55 8.60 8.44 1nxcA1 GLU 552 HA -0.83 0.07 0.43 -0.75 4.29 3.21 1nxcA1 GLU 552 HB2 -0.28 0.00 -0.05 -0.04 2.09 1.73 1nxcA1 GLU 552 HB3 -0.10 0.06 0.04 -0.04 1.99 1.94 1nxcA1 GLU 552 HG2 -0.03 -0.01 -0.22 -0.04 2.34 2.03 1nxcA1 GLU 552 HG3 -0.76 0.04 -0.04 -0.04 2.34 1.55 1nxcA1 THR 553 H -0.13 0.43 -0.23 -0.55 8.28 7.80 1nxcA1 THR 553 HA 0.05 -0.05 0.50 -0.75 4.39 4.14 1nxcA1 THR 553 HB -0.11 0.17 0.23 -0.04 4.32 4.58 1nxcA1 THR 553 HG23 0.04 -0.02 -0.11 -0.04 1.22 1.10 1nxcA1 TYR 554 H -0.11 0.53 -0.10 -0.55 8.29 8.07 1nxcA1 TYR 554 HA -0.04 -0.04 0.44 -0.75 4.56 4.16 1nxcA1 TYR 554 HB2 0.03 0.16 0.11 -0.04 3.06 3.33 1nxcA1 TYR 554 HB3 0.10 0.02 0.03 -0.04 2.98 3.08 1nxcA1 TYR 554 HD2 0.18 -0.04 -0.07 -0.04 7.15 7.19 1nxcA1 TYR 554 HE2 0.17 0.08 -0.15 -0.04 6.85 6.92 1nxcA1 MET 555 H -0.06 0.46 -0.30 -0.55 8.47 8.03 1nxcA1 MET 555 HA 0.02 0.04 0.38 -0.75 4.52 4.20 1nxcA1 MET 555 HB2 -0.13 0.03 0.09 -0.04 2.15 2.10 1nxcA1 MET 555 HB3 -0.46 0.09 0.16 -0.04 2.03 1.77 1nxcA1 MET 555 HG2 -0.04 0.01 -0.05 -0.04 2.63 2.50 1nxcA1 MET 555 HG3 -0.08 0.01 -0.01 -0.04 2.56 2.43 1nxcA1 MET 555 HE3 -0.95 -0.00 -0.04 -0.04 2.10 1.06 1nxcA1 TYR 556 H -0.09 0.40 -0.06 -0.55 8.29 7.99 1nxcA1 TYR 556 HA -0.07 0.08 0.40 -0.75 4.56 4.21 1nxcA1 TYR 556 HB2 -0.12 -0.01 0.20 -0.04 3.06 3.09 1nxcA1 TYR 556 HB3 -0.08 0.00 0.04 -0.04 2.98 2.90 1nxcA1 TYR 556 HD2 -0.10 0.01 -0.01 -0.04 7.15 7.00 1nxcA1 TYR 556 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.70 1nxcA1 MET 557 H -0.08 0.55 -0.16 -0.55 8.47 8.24 1nxcA1 MET 557 HA -0.23 0.03 0.28 -0.75 4.52 3.84 1nxcA1 MET 557 HB2 -0.85 0.07 0.11 -0.04 2.15 1.44 1nxcA1 MET 557 HB3 -1.58 -0.08 -0.00 -0.04 2.03 0.33 1nxcA1 MET 557 HG2 -0.15 0.20 -0.04 -0.04 2.63 2.59 1nxcA1 MET 557 HG3 -0.31 -0.06 -0.11 -0.04 2.56 2.04 1nxcA1 MET 557 HE3 -0.08 0.02 -0.01 -0.04 2.10 1.99 1nxcA1 TRP 558 H 0.01 0.69 -0.15 -0.55 7.97 7.97 1nxcA1 TRP 558 HA -0.08 -0.10 0.56 -0.75 4.62 4.24 1nxcA1 TRP 558 HB2 -0.07 -0.13 0.06 -0.04 3.23 3.04 1nxcA1 TRP 558 HB3 -0.14 0.19 0.19 -0.04 3.23 3.43 1nxcA1 TRP 558 HD1 -0.11 0.08 -0.04 -0.04 7.22 7.12 1nxcA1 TRP 558 HE1 0.04 0.09 0.01 -0.04 10.20 10.30 1nxcA1 TRP 558 HE3 -0.01 0.05 -0.10 -0.04 7.59 7.49 1nxcA1 TRP 558 HZ2 0.07 -0.01 0.01 -0.04 7.44 7.47 1nxcA1 TRP 558 HZ3 -0.00 -0.03 -0.59 -0.04 7.13 6.46 1nxcA1 TRP 558 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.14 1nxcA1 ARG 559 H -0.10 0.63 -0.06 -0.55 8.46 8.38 1nxcA1 ARG 559 HA -0.73 0.03 0.36 -0.75 4.34 3.24 1nxcA1 ARG 559 HB2 -0.07 0.08 0.17 -0.04 1.90 2.03 1nxcA1 ARG 559 HB3 -0.08 -0.07 0.08 -0.04 1.80 1.69 1nxcA1 ARG 559 HG2 0.03 -0.05 0.03 -0.04 1.67 1.63 1nxcA1 ARG 559 HG3 0.10 0.09 0.04 -0.04 1.67 1.86 1nxcA1 ARG 559 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.14 1nxcA1 ARG 559 HD3 0.06 -0.09 0.05 -0.04 3.22 3.20 1nxcA1 LEU 560 H -0.25 0.36 -0.31 -0.55 8.37 7.63 1nxcA1 LEU 560 HA -0.16 0.15 0.75 -0.75 4.35 4.33 1nxcA1 LEU 560 HB2 -0.08 0.03 0.03 -0.04 1.64 1.57 1nxcA1 LEU 560 HB3 -0.05 -0.07 0.11 -0.04 1.64 1.59 1nxcA1 LEU 560 HG 0.00 0.04 -0.06 -0.04 1.64 1.58 1nxcA1 LEU 560 HD13 0.04 0.00 -0.19 -0.04 0.93 0.74 1nxcA1 LEU 560 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1nxcA1 THR 561 H -0.39 0.21 -0.10 -0.55 8.28 7.45 1nxcA1 THR 561 HA -0.11 0.21 0.92 -0.75 4.39 4.65 1nxcA1 THR 561 HB -0.00 -0.06 0.09 -0.04 4.32 4.30 1nxcA1 THR 561 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 1nxcA1 HIS 562 H -0.83 0.58 0.23 -0.55 8.41 7.85 1nxcA1 HIS 562 HA -1.66 0.07 0.36 -0.75 4.63 2.65 1nxcA1 HIS 562 HB2 -0.36 0.09 -0.12 -0.04 3.26 2.84 1nxcA1 HIS 562 HB3 -0.55 -0.09 0.21 -0.04 3.20 2.73 1nxcA1 HIS 562 HD2 -2.23 -0.05 0.03 -0.04 6.97 4.68 1nxcA1 HIS 562 HE1 -0.22 -0.01 0.03 -0.04 7.75 7.51 1nxcA1 ASP 563 H 0.05 0.07 -0.34 -0.55 8.40 7.64 1nxcA1 ASP 563 HA 0.03 0.18 0.64 -0.75 4.63 4.73 1nxcA1 ASP 563 HB2 0.04 0.12 0.04 -0.04 2.71 2.87 1nxcA1 ASP 563 HB3 0.03 -0.08 0.09 -0.04 2.70 2.71 1nxcA1 PRO 564 HA 0.15 0.08 0.37 -0.51 4.44 4.54 1nxcA1 PRO 564 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.18 1nxcA1 PRO 564 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1nxcA1 PRO 564 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1nxcA1 PRO 564 HG3 0.09 0.09 0.13 -0.04 2.03 2.30 1nxcA1 PRO 564 HD2 -0.01 0.04 0.25 -0.04 3.68 3.93 1nxcA1 PRO 564 HD3 0.10 0.43 0.38 -0.04 3.65 4.53 1nxcA1 LYS 565 H -0.34 0.15 -0.35 -0.55 8.42 7.32 1nxcA1 LYS 565 HA -0.49 0.05 0.33 -0.75 4.32 3.46 1nxcA1 LYS 565 HB2 -1.11 0.03 0.05 -0.04 1.87 0.80 1nxcA1 LYS 565 HB3 -0.52 0.03 0.06 -0.04 1.79 1.31 1nxcA1 LYS 565 HG2 -1.16 -0.04 -0.06 -0.04 1.46 0.16 1nxcA1 LYS 565 HG3 -2.28 0.02 -0.23 -0.04 1.46 -1.06 1nxcA1 LYS 565 HD2 -0.56 0.02 -0.03 -0.04 1.69 1.07 1nxcA1 LYS 565 HD3 -0.45 0.01 -0.02 -0.04 1.68 1.18 1nxcA1 LYS 565 HE2 -0.67 0.00 -0.04 -0.04 2.99 2.25 1nxcA1 LYS 565 HE3 -0.82 0.00 -0.06 -0.04 2.99 2.07 1nxcA1 TYR 566 H -0.47 0.44 -0.28 -0.55 8.29 7.42 1nxcA1 TYR 566 HA -0.67 0.03 0.43 -0.75 4.56 3.60 1nxcA1 TYR 566 HB2 0.06 0.10 0.06 -0.04 3.06 3.24 1nxcA1 TYR 566 HB3 -0.06 0.08 0.07 -0.04 2.98 3.03 1nxcA1 TYR 566 HD2 -0.14 0.04 -0.05 -0.04 7.15 6.95 1nxcA1 TYR 566 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.77 1nxcA1 ARG 567 H -0.24 0.24 -0.13 -0.55 8.46 7.78 1nxcA1 ARG 567 HA -0.38 0.09 0.60 -0.75 4.34 3.89 1nxcA1 ARG 567 HB2 -0.48 0.08 0.15 -0.04 1.90 1.60 1nxcA1 ARG 567 HB3 -0.26 -0.03 -0.01 -0.04 1.80 1.46 1nxcA1 ARG 567 HG2 -1.34 0.05 -0.02 -0.04 1.67 0.32 1nxcA1 ARG 567 HG3 -1.71 -0.02 0.01 -0.04 1.67 -0.09 1nxcA1 ARG 567 HD2 -1.65 -0.05 0.01 -0.04 3.22 1.49 1nxcA1 ARG 567 HD3 -0.60 -0.09 0.00 -0.04 3.22 2.49 1nxcA1 THR 568 H -0.21 0.44 -0.13 -0.55 8.28 7.83 1nxcA1 THR 568 HA 0.11 0.02 0.38 -0.75 4.39 4.15 1nxcA1 THR 568 HB -0.24 0.13 0.20 -0.04 4.32 4.37 1nxcA1 THR 568 HG23 0.15 -0.01 -0.09 -0.04 1.22 1.23 1nxcA1 TRP 569 H -0.23 0.68 -0.04 -0.55 7.97 7.83 1nxcA1 TRP 569 HA -0.09 0.03 0.42 -0.75 4.62 4.22 1nxcA1 TRP 569 HB2 -0.93 0.07 0.12 -0.04 3.23 2.45 1nxcA1 TRP 569 HB3 -0.72 -0.05 0.03 -0.04 3.23 2.45 1nxcA1 TRP 569 HD1 -0.23 -0.06 -0.12 -0.04 7.22 6.77 1nxcA1 TRP 569 HE1 -0.20 -0.02 -0.03 -0.04 10.20 9.91 1nxcA1 TRP 569 HE3 -0.49 -0.00 -0.07 -0.04 7.59 6.98 1nxcA1 TRP 569 HZ2 -0.12 0.00 -0.04 -0.04 7.44 7.24 1nxcA1 TRP 569 HZ3 0.13 -0.03 -0.26 -0.04 7.13 6.93 1nxcA1 TRP 569 HH2 -0.04 0.00 -0.05 -0.04 7.19 7.06 1nxcA1 ALA 570 H 0.05 0.48 -0.27 -0.55 8.40 8.12 1nxcA1 ALA 570 HA 0.46 -0.03 0.45 -0.75 4.34 4.46 1nxcA1 ALA 570 HB3 0.24 0.03 0.11 -0.04 1.41 1.74 1nxcA1 TRP 571 H 0.48 0.61 -0.16 -0.55 7.97 8.35 1nxcA1 TRP 571 HA 0.14 -0.00 0.47 -0.75 4.62 4.47 1nxcA1 TRP 571 HB2 0.17 0.05 0.10 -0.04 3.23 3.52 1nxcA1 TRP 571 HB3 0.09 0.09 0.10 -0.04 3.23 3.48 1nxcA1 TRP 571 HD1 0.02 0.03 -0.09 -0.04 7.22 7.13 1nxcA1 TRP 571 HE1 -0.02 0.00 -0.02 -0.04 10.20 10.12 1nxcA1 TRP 571 HE3 -0.45 0.03 -0.02 -0.04 7.59 7.11 1nxcA1 TRP 571 HZ2 -0.06 0.01 -0.02 -0.04 7.44 7.32 1nxcA1 TRP 571 HZ3 -0.34 0.12 0.03 -0.04 7.13 6.90 1nxcA1 TRP 571 HH2 -0.11 0.02 0.03 -0.04 7.19 7.08 1nxcA1 GLU 572 H 0.28 0.48 -0.16 -0.55 8.60 8.65 1nxcA1 GLU 572 HA 0.06 0.00 0.48 -0.75 4.29 4.08 1nxcA1 GLU 572 HB2 0.24 0.14 0.16 -0.04 2.09 2.58 1nxcA1 GLU 572 HB3 0.15 0.01 0.03 -0.04 1.99 2.13 1nxcA1 GLU 572 HG2 0.17 -0.04 0.03 -0.04 2.34 2.46 1nxcA1 GLU 572 HG3 0.25 0.17 0.07 -0.04 2.34 2.79 1nxcA1 ALA 573 H 0.21 0.40 -0.24 -0.55 8.40 8.22 1nxcA1 ALA 573 HA 0.15 0.14 0.53 -0.75 4.34 4.41 1nxcA1 ALA 573 HB3 0.29 0.02 0.12 -0.04 1.41 1.80 1nxcA1 VAL 574 H -0.05 0.48 -0.06 -0.55 8.24 8.07 1nxcA1 VAL 574 HA -0.08 -0.02 0.45 -0.75 4.13 3.73 1nxcA1 VAL 574 HB -1.04 0.14 0.20 -0.04 2.12 1.38 1nxcA1 VAL 574 HG13 -0.73 -0.01 -0.13 -0.04 0.97 0.06 1nxcA1 VAL 574 HG23 0.03 0.05 0.02 -0.04 0.95 1.01 1nxcA1 GLU 575 H -0.48 0.62 -0.09 -0.55 8.60 8.11 1nxcA1 GLU 575 HA -0.27 -0.02 0.38 -0.75 4.29 3.63 1nxcA1 GLU 575 HB2 -0.14 0.14 0.14 -0.04 2.09 2.18 1nxcA1 GLU 575 HB3 -0.11 -0.04 0.07 -0.04 1.99 1.86 1nxcA1 GLU 575 HG2 -0.63 -0.08 0.03 -0.04 2.34 1.62 1nxcA1 GLU 575 HG3 -0.66 0.23 0.06 -0.04 2.34 1.93 1nxcA1 ALA 576 H -0.05 0.44 -0.26 -0.55 8.40 7.98 1nxcA1 ALA 576 HA 0.04 0.07 0.48 -0.75 4.34 4.17 1nxcA1 ALA 576 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1nxcA1 LEU 577 H 0.03 0.69 -0.03 -0.55 8.37 8.52 1nxcA1 LEU 577 HA 0.15 -0.06 0.50 -0.75 4.35 4.19 1nxcA1 LEU 577 HB2 0.10 0.18 0.19 -0.04 1.64 2.07 1nxcA1 LEU 577 HB3 0.22 -0.09 -0.02 -0.04 1.64 1.71 1nxcA1 LEU 577 HG 0.15 0.14 0.07 -0.04 1.64 1.96 1nxcA1 LEU 577 HD13 0.26 -0.02 -0.09 -0.04 0.93 1.03 1nxcA1 LEU 577 HD23 0.29 -0.04 -0.01 -0.04 0.89 1.08 1nxcA1 GLU 578 H -0.01 0.55 -0.19 -0.55 8.60 8.41 1nxcA1 GLU 578 HA 0.08 -0.02 0.43 -0.75 4.29 4.03 1nxcA1 GLU 578 HB2 -0.08 0.10 0.14 -0.04 2.09 2.21 1nxcA1 GLU 578 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.91 1nxcA1 GLU 578 HG2 -0.03 0.14 0.03 -0.04 2.34 2.45 1nxcA1 GLU 578 HG3 -0.06 -0.04 -0.03 -0.04 2.34 2.17 1nxcA1 SER 579 H -0.09 0.47 -0.13 -0.55 8.46 8.17 1nxcA1 SER 579 HA -0.15 0.03 0.53 -0.75 4.49 4.13 1nxcA1 SER 579 HB2 -0.20 -0.01 0.14 -0.04 3.95 3.84 1nxcA1 SER 579 HB3 -0.39 0.09 0.20 -0.04 3.93 3.79 1nxcA1 HIS 580 H 0.02 0.37 -0.09 -0.55 8.41 8.17 1nxcA1 HIS 580 HA 0.08 0.22 1.00 -0.75 4.63 5.18 1nxcA1 HIS 580 HB2 0.03 0.08 0.05 -0.04 3.26 3.38 1nxcA1 HIS 580 HB3 0.04 -0.13 0.04 -0.04 3.20 3.10 1nxcA1 HIS 580 HD2 -0.00 0.22 0.13 -0.04 6.97 7.27 1nxcA1 HIS 580 HE1 0.14 -0.03 -0.03 -0.04 7.75 7.79 1nxcA1 CYS 581 H 0.16 0.45 0.20 -0.55 8.50 8.76 1nxcA1 CYS 581 HA 0.25 0.17 0.99 -0.75 4.58 5.23 1nxcA1 CYS 581 HB2 0.24 0.06 0.18 -0.04 2.97 3.40 1nxcA1 CYS 581 HB3 0.15 -0.11 0.13 -0.04 2.97 3.11 1nxcA1 ARG 582 H 0.06 0.34 0.12 -0.55 8.46 8.43 1nxcA1 ARG 582 HA -0.65 0.04 0.60 -0.75 4.34 3.57 1nxcA1 ARG 582 HB2 -0.07 -0.07 0.13 -0.04 1.90 1.84 1nxcA1 ARG 582 HB3 -0.14 0.19 0.16 -0.04 1.80 1.97 1nxcA1 ARG 582 HG2 -0.42 0.03 -0.17 -0.04 1.67 1.07 1nxcA1 ARG 582 HG3 -0.93 -0.00 0.05 -0.04 1.67 0.74 1nxcA1 ARG 582 HD2 -0.17 -0.07 -0.01 -0.04 3.22 2.94 1nxcA1 ARG 582 HD3 -0.20 0.04 -0.00 -0.04 3.22 3.02 1nxcA1 VAL 583 H -0.25 0.69 0.36 -0.55 8.24 8.49 1nxcA1 VAL 583 HA -0.15 0.20 0.69 -0.75 4.13 4.12 1nxcA1 VAL 583 HB -0.25 -0.10 0.06 -0.04 2.12 1.78 1nxcA1 VAL 583 HG13 -0.66 0.03 -0.28 -0.04 0.97 0.02 1nxcA1 VAL 583 HG23 -0.23 -0.05 -0.38 -0.04 0.95 0.25 1nxcA1 ASN 584 H -0.08 0.14 0.11 -0.55 8.53 8.16 1nxcA1 ASN 584 HA 0.06 0.10 0.40 -0.75 4.76 4.56 1nxcA1 ASN 584 HB2 -0.02 0.00 0.13 -0.04 2.88 2.96 1nxcA1 ASN 584 HB3 -0.04 -0.01 0.12 -0.04 2.79 2.81 1nxcA1 ASN 584 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 1nxcA1 ASN 584 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 1nxcA1 GLY 585 H -0.09 0.04 -0.25 -0.55 8.43 7.58 1nxcA1 GLY 585 HA2 0.01 0.13 0.51 -0.51 4.01 4.15 1nxcA1 GLY 585 HA3 -0.13 0.21 0.34 -0.51 4.01 3.91 1nxcA1 GLY 586 H -0.04 0.49 -0.44 -0.55 8.43 7.90 1nxcA1 GLY 586 HA2 -0.29 0.10 0.11 -0.51 4.01 3.43 1nxcA1 GLY 586 HA3 -0.04 0.08 0.81 -0.51 4.01 4.35 1nxcA1 TYR 587 H 0.11 0.18 0.11 -0.55 8.29 8.14 1nxcA1 TYR 587 HA -0.06 0.36 0.86 -0.75 4.56 4.97 1nxcA1 TYR 587 HB2 -0.30 -0.10 0.03 -0.04 3.06 2.64 1nxcA1 TYR 587 HB3 -0.49 0.02 -0.10 -0.04 2.98 2.36 1nxcA1 TYR 587 HD2 0.10 -0.05 -0.22 -0.04 7.15 6.93 1nxcA1 TYR 587 HE2 0.24 0.08 -0.10 -0.04 6.85 7.03 1nxcA1 SER 588 H -0.03 0.78 0.25 -0.55 8.46 8.91 1nxcA1 SER 588 HA -0.06 0.13 0.86 -0.75 4.49 4.67 1nxcA1 SER 588 HB2 -0.15 -0.07 -0.14 -0.04 3.95 3.55 1nxcA1 SER 588 HB3 -0.10 0.19 0.06 -0.04 3.93 4.04 1nxcA1 GLY 589 H -0.05 0.15 0.23 -0.55 8.43 8.22 1nxcA1 GLY 589 HA2 0.01 0.13 0.81 -0.51 4.01 4.45 1nxcA1 GLY 589 HA3 -0.03 -0.04 0.51 -0.51 4.01 3.94 1nxcA1 LEU 590 H 0.10 0.63 0.40 -0.55 8.37 8.96 1nxcA1 LEU 590 HA 0.03 0.28 0.90 -0.75 4.35 4.82 1nxcA1 LEU 590 HB2 0.10 -0.07 0.06 -0.04 1.64 1.69 1nxcA1 LEU 590 HB3 -0.01 -0.06 -0.06 -0.04 1.64 1.47 1nxcA1 LEU 590 HG 0.16 -0.03 -0.24 -0.04 1.64 1.48 1nxcA1 LEU 590 HD13 0.04 0.02 -0.11 -0.04 0.93 0.84 1nxcA1 LEU 590 HD23 -0.01 0.09 -0.10 -0.04 0.89 0.83 1nxcA1 ARG 591 H -0.02 0.50 0.28 -0.55 8.46 8.67 1nxcA1 ARG 591 HA 0.07 0.04 0.56 -0.75 4.34 4.26 1nxcA1 ARG 591 HB2 -0.02 0.03 0.13 -0.04 1.90 2.00 1nxcA1 ARG 591 HB3 0.01 -0.02 0.05 -0.04 1.80 1.81 1nxcA1 ARG 591 HG2 -0.03 -0.08 -0.13 -0.04 1.67 1.39 1nxcA1 ARG 591 HG3 -0.02 0.18 -0.16 -0.04 1.67 1.63 1nxcA1 ARG 591 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.12 1nxcA1 ARG 591 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1nxcA1 ASP 592 H -0.02 0.11 -0.09 -0.55 8.40 7.85 1nxcA1 ASP 592 HA 0.05 0.21 0.71 -0.75 4.63 4.85 1nxcA1 ASP 592 HB2 0.02 0.07 -0.28 -0.04 2.71 2.49 1nxcA1 ASP 592 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 1nxcA1 VAL 593 H -0.10 0.62 0.20 -0.55 8.24 8.41 1nxcA1 VAL 593 HA -0.19 0.12 0.50 -0.75 4.13 3.80 1nxcA1 VAL 593 HB -0.38 -0.00 0.22 -0.04 2.12 1.92 1nxcA1 VAL 593 HG13 -0.13 0.03 -0.16 -0.04 0.97 0.67 1nxcA1 VAL 593 HG23 -0.69 0.04 -0.02 -0.04 0.95 0.24 1nxcA1 TYR 594 H -0.01 0.04 -0.40 -0.55 8.29 7.36 1nxcA1 TYR 594 HA 0.01 -0.03 0.80 -0.75 4.56 4.59 1nxcA1 TYR 594 HB2 -0.03 -0.03 0.05 -0.04 3.06 3.00 1nxcA1 TYR 594 HB3 -0.02 0.06 0.15 -0.04 2.98 3.14 1nxcA1 TYR 594 HD2 -0.02 0.01 0.10 -0.04 7.15 7.20 1nxcA1 TYR 594 HE2 -0.04 0.13 0.06 -0.04 6.85 6.96 1nxcA1 ILE 595 H -0.10 0.24 -0.12 -0.55 8.25 7.73 1nxcA1 ILE 595 HA -0.24 0.25 0.95 -0.75 4.18 4.38 1nxcA1 ILE 595 HB -0.16 -0.10 0.13 -0.04 1.89 1.72 1nxcA1 ILE 595 HG12 -0.08 -0.07 0.00 -0.04 1.49 1.30 1nxcA1 ILE 595 HG13 -0.17 0.13 -0.24 -0.04 1.21 0.89 1nxcA1 ILE 595 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1nxcA1 ILE 595 HD13 -0.09 -0.02 -0.00 -0.04 0.88 0.72 1nxcA1 ALA 596 H -0.44 0.09 0.14 -0.55 8.40 7.64 1nxcA1 ALA 596 HA -1.18 0.17 0.29 -0.75 4.34 2.85 1nxcA1 ALA 596 HB3 -0.35 0.01 0.08 -0.04 1.41 1.10 1nxcA1 ARG 597 H -0.21 -0.00 -0.04 -0.55 8.46 7.65 1nxcA1 ARG 597 HA -0.10 0.12 0.48 -0.75 4.34 4.08 1nxcA1 GLU 598 H -0.14 0.16 0.20 -0.55 8.60 8.28 1nxcA1 GLU 598 HA -0.24 0.05 0.31 -0.75 4.29 3.65 1nxcA1 GLU 598 HB2 -0.55 -0.03 0.14 -0.04 2.09 1.61 1nxcA1 GLU 598 HB3 -0.90 -0.05 -0.03 -0.04 1.99 0.97 1nxcA1 GLU 598 HG2 0.00 0.28 0.12 -0.04 2.34 2.71 1nxcA1 GLU 598 HG3 -0.09 -0.02 0.03 -0.04 2.34 2.21 1nxcA1 SER 599 H -0.22 0.10 0.15 -0.55 8.46 7.95 1nxcA1 SER 599 HA -0.17 0.20 0.81 -0.75 4.49 4.58 1nxcA1 SER 599 HB2 -0.09 0.11 0.04 -0.04 3.95 3.96 1nxcA1 SER 599 HB3 -0.08 -0.20 0.23 -0.04 3.93 3.84 1nxcA1 TYR 600 H -0.15 0.21 -0.01 -0.55 8.29 7.79 1nxcA1 TYR 600 HA -0.01 0.31 0.59 -0.75 4.56 4.69 1nxcA1 TYR 600 HB2 -0.03 0.01 0.09 -0.04 3.06 3.09 1nxcA1 TYR 600 HB3 -0.03 -0.16 0.03 -0.04 2.98 2.77 1nxcA1 TYR 600 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.11 1nxcA1 TYR 600 HE2 0.01 0.21 0.00 -0.04 6.85 7.03 1nxcA1 ASP 601 H 0.08 0.52 0.14 -0.55 8.40 8.59 1nxcA1 ASP 601 HA 0.00 0.23 0.67 -0.75 4.63 4.77 1nxcA1 ASP 601 HB2 -0.06 0.01 0.05 -0.04 2.71 2.67 1nxcA1 ASP 601 HB3 -0.02 0.03 -0.14 -0.04 2.70 2.52 1nxcA1 ASP 602 H 0.03 0.09 -0.17 -0.55 8.40 7.80 1nxcA1 ASP 602 HA -0.06 -0.07 0.24 -0.75 4.63 3.99 1nxcA1 ASP 602 HB2 -0.01 0.08 -0.26 -0.04 2.71 2.47 1nxcA1 ASP 602 HB3 -0.03 0.23 -0.05 -0.04 2.70 2.82 1nxcA1 VAL 603 H -0.09 0.03 -0.11 -0.55 8.24 7.52 1nxcA1 VAL 603 HA -0.23 0.29 0.84 -0.75 4.13 4.26 1nxcA1 VAL 603 HB -0.19 -0.11 0.02 -0.04 2.12 1.80 1nxcA1 VAL 603 HG13 -0.36 -0.03 -0.23 -0.04 0.97 0.32 1nxcA1 VAL 603 HG23 -0.39 0.06 -0.19 -0.04 0.95 0.38 1nxcA1 GLN 604 H -0.09 0.80 0.25 -0.55 8.47 8.89 1nxcA1 GLN 604 HA -0.10 0.17 0.91 -0.75 4.36 4.59 1nxcA1 GLN 604 HB2 0.00 0.08 0.13 -0.04 2.15 2.33 1nxcA1 GLN 604 HB3 0.03 -0.10 0.25 -0.04 2.02 2.16 1nxcA1 GLN 604 HG2 0.08 -0.03 -0.16 -0.04 2.40 2.25 1nxcA1 GLN 604 HG3 0.06 0.04 0.07 -0.04 2.39 2.51 1nxcA1 GLN 604 HE21 0.19 0.34 0.07 -0.04 6.97 7.53 1nxcA1 GLN 604 HE22 0.13 -0.11 -0.02 -0.04 7.69 7.65 1nxcA1 GLN 605 H -0.21 0.22 -0.00 -0.55 8.47 7.93 1nxcA1 GLN 605 HA -0.26 0.03 0.27 -0.75 4.36 3.64 1nxcA1 GLN 605 HB2 -0.84 -0.01 0.05 -0.04 2.15 1.30 1nxcA1 GLN 605 HB3 -1.64 -0.09 0.03 -0.04 2.02 0.28 1nxcA1 GLN 605 HG2 -0.27 0.05 -0.01 -0.04 2.40 2.13 1nxcA1 GLN 605 HG3 -0.35 0.32 0.04 -0.04 2.39 2.36 1nxcA1 GLN 605 HE21 -0.07 0.00 -0.03 -0.04 6.97 6.83 1nxcA1 GLN 605 HE22 -0.11 0.02 -0.01 -0.04 7.69 7.55 1nxcA1 SER 606 H -0.13 0.14 0.19 -0.55 8.46 8.11 1nxcA1 SER 606 HA -0.07 0.16 0.34 -0.75 4.49 4.17 1nxcA1 SER 606 HB2 -0.11 0.08 0.02 -0.04 3.95 3.90 1nxcA1 SER 606 HB3 -0.07 0.06 0.09 -0.04 3.93 3.97 1nxcA1 PHE 607 H -0.37 0.04 -0.27 -0.55 8.34 7.19 1nxcA1 PHE 607 HA 0.00 0.14 0.45 -0.75 4.62 4.45 1nxcA1 PHE 607 HB2 0.04 0.03 0.09 -0.04 3.15 3.26 1nxcA1 PHE 607 HB3 0.04 0.04 0.05 -0.04 3.06 3.15 1nxcA1 PHE 607 HD2 0.10 0.05 -0.21 -0.04 7.28 7.18 1nxcA1 PHE 607 HE2 0.03 0.06 -0.18 -0.04 7.38 7.25 1nxcA1 PHE 607 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1nxcA1 PHE 608 H 0.00 0.42 -0.41 -0.55 8.34 7.80 1nxcA1 PHE 608 HA 0.12 0.06 0.65 -0.75 4.62 4.69 1nxcA1 PHE 608 HB2 -0.05 -0.04 0.10 -0.04 3.15 3.11 1nxcA1 PHE 608 HB3 -0.05 0.13 0.03 -0.04 3.06 3.13 1nxcA1 PHE 608 HD2 0.01 0.08 -0.05 -0.04 7.28 7.29 1nxcA1 PHE 608 HE2 -0.44 0.04 -0.09 -0.04 7.38 6.85 1nxcA1 PHE 608 HZ -0.68 0.06 -0.09 -0.04 7.32 6.56 1nxcA1 LEU 609 H 0.06 0.32 -0.19 -0.55 8.37 8.01 1nxcA1 LEU 609 HA -0.14 0.10 0.51 -0.75 4.35 4.05 1nxcA1 LEU 609 HB2 0.03 0.09 0.09 -0.04 1.64 1.81 1nxcA1 LEU 609 HB3 0.03 0.04 -0.04 -0.04 1.64 1.62 1nxcA1 LEU 609 HG 0.14 -0.01 -0.09 -0.04 1.64 1.64 1nxcA1 LEU 609 HD13 0.16 -0.04 -0.07 -0.04 0.93 0.94 1nxcA1 LEU 609 HD23 0.28 0.02 -0.14 -0.04 0.89 1.00 1nxcA1 ALA 610 H -0.00 0.30 0.02 -0.55 8.40 8.18 1nxcA1 ALA 610 HA -0.06 0.18 0.54 -0.75 4.34 4.25 1nxcA1 ALA 610 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.35 1nxcA1 GLU 611 H -0.02 0.31 -0.25 -0.55 8.60 8.09 1nxcA1 GLU 611 HA -0.39 0.27 0.70 -0.75 4.29 4.12 1nxcA1 GLU 611 HB2 0.11 0.07 0.13 -0.04 2.09 2.36 1nxcA1 GLU 611 HB3 0.10 -0.07 -0.11 -0.04 1.99 1.87 1nxcA1 GLU 611 HG2 -0.12 0.15 -0.64 -0.04 2.34 1.69 1nxcA1 GLU 611 HG3 0.04 -0.07 -0.07 -0.04 2.34 2.19 1nxcA1 THR 612 H 0.02 0.35 0.19 -0.55 8.28 8.29 1nxcA1 THR 612 HA 0.13 -0.03 0.23 -0.75 4.39 3.96 1nxcA1 THR 612 HB -0.32 0.11 0.22 -0.04 4.32 4.29 1nxcA1 THR 612 HG23 0.27 -0.01 -0.09 -0.04 1.22 1.34 1nxcA1 LEU 613 H -0.40 0.53 -0.05 -0.55 8.37 7.91 1nxcA1 LEU 613 HA -0.14 0.04 0.45 -0.75 4.35 3.94 1nxcA1 LEU 613 HB2 -0.28 0.10 0.05 -0.04 1.64 1.47 1nxcA1 LEU 613 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.43 1nxcA1 LEU 613 HG -1.23 0.04 -0.02 -0.04 1.64 0.39 1nxcA1 LEU 613 HD13 -0.21 -0.01 -0.13 -0.04 0.93 0.54 1nxcA1 LEU 613 HD23 -0.24 0.01 -0.07 -0.04 0.89 0.54 1nxcA1 LYS 614 H -0.19 0.12 -0.55 -0.55 8.42 7.25 1nxcA1 LYS 614 HA -0.07 0.07 0.43 -0.75 4.32 3.99 1nxcA1 LYS 614 HB2 -0.18 0.07 0.05 -0.04 1.87 1.77 1nxcA1 LYS 614 HB3 -0.40 0.06 0.12 -0.04 1.79 1.52 1nxcA1 LYS 614 HG2 -0.13 -0.06 -0.18 -0.04 1.46 1.04 1nxcA1 LYS 614 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.32 1nxcA1 LYS 614 HD2 -0.22 0.07 0.09 -0.04 1.69 1.58 1nxcA1 LYS 614 HD3 0.08 -0.04 -0.02 -0.04 1.68 1.66 1nxcA1 LYS 614 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.83 1nxcA1 LYS 614 HE3 -0.07 -0.14 -0.07 -0.04 2.99 2.67 1nxcA1 TYR 615 H -0.18 0.63 -0.10 -0.55 8.29 8.09 1nxcA1 TYR 615 HA -0.12 0.08 0.38 -0.75 4.56 4.15 1nxcA1 TYR 615 HB2 -0.05 0.05 -0.00 -0.04 3.06 3.02 1nxcA1 TYR 615 HB3 -0.09 -0.02 -0.12 -0.04 2.98 2.71 1nxcA1 TYR 615 HD2 -0.24 -0.01 -0.09 -0.04 7.15 6.78 1nxcA1 TYR 615 HE2 -0.63 -0.03 -0.09 -0.04 6.85 6.07 1nxcA1 LEU 616 H 0.11 0.46 -0.20 -0.55 8.37 8.20 1nxcA1 LEU 616 HA 0.20 -0.01 0.45 -0.75 4.35 4.23 1nxcA1 LEU 616 HB2 0.11 0.09 0.14 -0.04 1.64 1.94 1nxcA1 LEU 616 HB3 0.25 -0.03 -0.02 -0.04 1.64 1.80 1nxcA1 LEU 616 HG 0.15 0.07 0.06 -0.04 1.64 1.89 1nxcA1 LEU 616 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 1nxcA1 LEU 616 HD23 0.27 -0.02 -0.01 -0.04 0.89 1.09 1nxcA1 TYR 617 H 0.20 0.51 -0.28 -0.55 8.29 8.18 1nxcA1 TYR 617 HA 0.14 -0.03 0.29 -0.75 4.56 4.20 1nxcA1 TYR 617 HB2 0.02 0.02 0.07 -0.04 3.06 3.12 1nxcA1 TYR 617 HB3 0.00 0.12 0.09 -0.04 2.98 3.16 1nxcA1 TYR 617 HD2 0.02 -0.01 -0.12 -0.04 7.15 7.00 1nxcA1 TYR 617 HE2 0.00 0.04 -0.09 -0.04 6.85 6.77 1nxcA1 LEU 618 H 0.14 0.48 -0.20 -0.55 8.37 8.25 1nxcA1 LEU 618 HA 0.04 0.07 0.37 -0.75 4.35 4.08 1nxcA1 LEU 618 HB2 0.07 -0.01 0.10 -0.04 1.64 1.76 1nxcA1 LEU 618 HB3 0.06 0.01 -0.02 -0.04 1.64 1.65 1nxcA1 LEU 618 HG 0.11 0.11 -0.00 -0.04 1.64 1.82 1nxcA1 LEU 618 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.81 1nxcA1 LEU 618 HD23 0.12 0.03 -0.11 -0.04 0.89 0.90 1nxcA1 ILE 619 H 0.00 0.47 -0.23 -0.55 8.25 7.94 1nxcA1 ILE 619 HA -0.14 0.01 0.40 -0.75 4.18 3.69 1nxcA1 ILE 619 HB -0.23 0.14 0.14 -0.04 1.89 1.91 1nxcA1 ILE 619 HG12 -0.07 -0.07 -0.05 -0.04 1.49 1.26 1nxcA1 ILE 619 HG13 -0.03 0.13 0.06 -0.04 1.21 1.32 1nxcA1 ILE 619 HG23 -1.02 -0.04 -0.13 -0.04 0.93 -0.31 1nxcA1 ILE 619 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.76 1nxcA1 PHE 620 H -0.02 0.39 -0.37 -0.55 8.34 7.78 1nxcA1 PHE 620 HA -0.20 0.05 0.71 -0.75 4.62 4.43 1nxcA1 PHE 620 HB2 -0.08 0.10 0.06 -0.04 3.15 3.19 1nxcA1 PHE 620 HB3 -0.13 -0.07 0.18 -0.04 3.06 3.00 1nxcA1 PHE 620 HD2 -0.08 0.12 -0.01 -0.04 7.28 7.27 1nxcA1 PHE 620 HE2 0.01 -0.06 -0.08 -0.04 7.38 7.20 1nxcA1 PHE 620 HZ 0.18 0.05 0.01 -0.04 7.32 7.51 1nxcA1 SER 621 H -0.06 0.43 -0.54 -0.55 8.46 7.74 1nxcA1 SER 621 HA -0.08 0.05 0.79 -0.75 4.49 4.50 1nxcA1 SER 621 HB2 -0.02 0.18 0.10 -0.04 3.95 4.17 1nxcA1 SER 621 HB3 -0.03 -0.09 0.12 -0.04 3.93 3.89 1nxcA1 ASP 622 H 0.02 0.13 0.10 -0.55 8.40 8.11 1nxcA1 ASP 622 HA 0.12 0.10 0.69 -0.75 4.63 4.79 1nxcA1 ASP 622 HB2 0.04 0.05 0.06 -0.04 2.71 2.81 1nxcA1 ASP 622 HB3 0.05 -0.10 0.11 -0.04 2.70 2.72 1nxcA1 ASP 623 H 0.11 0.09 0.15 -0.55 8.40 8.20 1nxcA1 ASP 623 HA 0.13 0.20 0.34 -0.75 4.63 4.55 1nxcA1 ASP 623 HB2 0.07 -0.07 0.08 -0.04 2.71 2.74 1nxcA1 ASP 623 HB3 0.09 -0.01 0.05 -0.04 2.70 2.79 1nxcA1 ASP 624 H 0.06 -0.03 -0.43 -0.55 8.40 7.46 1nxcA1 ASP 624 HA 0.08 0.13 0.48 -0.75 4.63 4.57 1nxcA1 ASP 624 HB2 0.04 -0.00 0.13 -0.04 2.71 2.83 1nxcA1 ASP 624 HB3 0.04 -0.05 0.01 -0.04 2.70 2.66 1nxcA1 LEU 625 H 0.07 0.34 -0.45 -0.55 8.37 7.78 1nxcA1 LEU 625 HA 0.05 0.21 0.82 -0.75 4.35 4.67 1nxcA1 LEU 625 HB2 0.05 -0.06 0.01 -0.04 1.64 1.59 1nxcA1 LEU 625 HB3 0.06 0.08 0.07 -0.04 1.64 1.80 1nxcA1 LEU 625 HG 0.06 0.00 -0.30 -0.04 1.64 1.36 1nxcA1 LEU 625 HD13 0.03 0.04 -0.24 -0.04 0.93 0.72 1nxcA1 LEU 625 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 1nxcA1 LEU 626 H -0.02 0.71 0.22 -0.55 8.37 8.74 1nxcA1 LEU 626 HA -0.29 0.08 0.27 -0.75 4.35 3.66 1nxcA1 LEU 626 HB2 0.06 0.11 0.04 -0.04 1.64 1.81 1nxcA1 LEU 626 HB3 -0.23 -0.08 0.06 -0.04 1.64 1.35 1nxcA1 LEU 626 HG -0.19 -0.00 -0.13 -0.04 1.64 1.27 1nxcA1 LEU 626 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.68 1nxcA1 LEU 626 HD23 -1.16 0.02 -0.04 -0.04 0.89 -0.33 1nxcA1 PRO 627 HA 0.18 0.22 0.37 -0.51 4.44 4.70 1nxcA1 PRO 627 HB2 0.27 -0.16 -0.02 -0.04 2.28 2.33 1nxcA1 PRO 627 HB3 0.15 0.06 0.06 -0.04 2.02 2.25 1nxcA1 PRO 627 HG2 0.30 -0.06 -0.00 -0.04 2.03 2.23 1nxcA1 PRO 627 HG3 0.10 -0.00 -0.02 -0.04 2.03 2.07 1nxcA1 PRO 627 HD2 0.35 0.21 0.12 -0.04 3.68 4.32 1nxcA1 PRO 627 HD3 0.15 0.28 -0.21 -0.04 3.65 3.83 1nxcA1 LEU 628 H 0.17 0.17 0.21 -0.55 8.37 8.37 1nxcA1 LEU 628 HA 0.24 0.24 0.41 -0.75 4.35 4.49 1nxcA1 LEU 628 HB2 0.12 -0.04 0.10 -0.04 1.64 1.78 1nxcA1 LEU 628 HB3 0.18 -0.00 0.11 -0.04 1.64 1.88 1nxcA1 LEU 628 HG 0.15 0.05 0.12 -0.04 1.64 1.91 1nxcA1 LEU 628 HD13 0.17 -0.02 0.01 -0.04 0.93 1.05 1nxcA1 LEU 628 HD23 0.31 0.02 0.02 -0.04 0.89 1.20 1nxcA1 GLU 629 H 0.12 0.03 -0.29 -0.55 8.60 7.91 1nxcA1 GLU 629 HA -0.07 0.11 0.50 -0.75 4.29 4.08 1nxcA1 GLU 629 HB2 0.03 -0.01 -0.05 -0.04 2.09 2.03 1nxcA1 GLU 629 HB3 -0.21 0.02 0.04 -0.04 1.99 1.80 1nxcA1 HIS 630 H 0.18 0.43 -0.37 -0.55 8.41 8.11 1nxcA1 HIS 630 HA -0.23 0.16 0.88 -0.75 4.63 4.68 1nxcA1 HIS 630 HB2 -0.08 0.11 -0.03 -0.04 3.26 3.22 1nxcA1 HIS 630 HB3 -0.50 -0.04 0.08 -0.04 3.20 2.70 1nxcA1 HIS 630 HD2 0.02 -0.07 -0.16 -0.04 6.97 6.71 1nxcA1 HIS 630 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.58 1nxcA1 TRP 631 H 0.17 0.28 -0.08 -0.55 7.97 7.80 1nxcA1 TRP 631 HA -0.10 0.28 0.83 -0.75 4.62 4.88 1nxcA1 TRP 631 HB2 -0.16 0.08 -0.18 -0.04 3.23 2.93 1nxcA1 TRP 631 HB3 -0.37 -0.11 -0.22 -0.04 3.23 2.49 1nxcA1 TRP 631 HD1 0.02 0.06 -0.27 -0.04 7.22 6.99 1nxcA1 TRP 631 HE1 -0.03 0.53 0.05 -0.04 10.20 10.71 1nxcA1 TRP 631 HE3 -0.13 -0.11 -0.69 -0.04 7.59 6.61 1nxcA1 TRP 631 HZ2 -0.03 -0.07 -0.10 -0.04 7.44 7.19 1nxcA1 TRP 631 HZ3 -0.01 0.04 -0.18 -0.04 7.13 6.94 1nxcA1 TRP 631 HH2 -0.01 0.06 -0.21 -0.04 7.19 7.00 1nxcA1 ILE 632 H 0.07 0.73 0.21 -0.55 8.25 8.71 1nxcA1 ILE 632 HA 0.10 0.13 0.80 -0.75 4.18 4.46 1nxcA1 ILE 632 HB 0.06 0.01 0.03 -0.04 1.89 1.95 1nxcA1 ILE 632 HG12 -0.02 0.06 -0.29 -0.04 1.49 1.20 1nxcA1 ILE 632 HG13 -0.02 -0.07 -0.21 -0.04 1.21 0.86 1nxcA1 ILE 632 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1nxcA1 ILE 632 HD13 -0.00 0.07 -0.25 -0.04 0.88 0.66 1nxcA1 PHE 633 H 0.36 0.17 0.03 -0.55 8.34 8.34 1nxcA1 PHE 633 HA -0.07 0.09 0.26 -0.75 4.62 4.15 1nxcA1 PHE 633 HB2 0.22 -0.04 0.04 -0.04 3.15 3.33 1nxcA1 PHE 633 HB3 0.13 -0.02 -0.12 -0.04 3.06 3.01 1nxcA1 PHE 633 HD2 0.07 -0.04 -0.23 -0.04 7.28 7.04 1nxcA1 PHE 633 HE2 -0.02 0.09 -0.09 -0.04 7.38 7.32 1nxcA1 PHE 633 HZ -0.03 0.11 -0.07 -0.04 7.32 7.29 1nxcA1 ASN 634 H -0.32 0.66 0.14 -0.55 8.53 8.46 1nxcA1 ASN 634 HA 0.08 0.12 0.57 -0.75 4.76 4.77 1nxcA1 ASN 634 HB2 0.21 -0.06 0.12 -0.04 2.88 3.11 1nxcA1 ASN 634 HB3 -0.83 0.30 0.15 -0.04 2.79 2.36 1nxcA1 ASN 634 HD21 0.33 0.45 0.16 -0.04 7.03 7.93 1nxcA1 ASN 634 HD22 0.43 -0.00 0.06 -0.04 7.74 8.18 1nxcA1 THR 635 H 0.39 0.17 0.09 -0.55 8.28 8.38 1nxcA1 THR 635 HA 0.17 0.19 0.30 -0.75 4.39 4.30 1nxcA1 THR 635 HB 0.04 0.05 0.08 -0.04 4.32 4.45 1nxcA1 THR 635 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.09 1nxcA1 GLU 636 H 0.07 0.06 -0.46 -0.55 8.60 7.72 1nxcA1 GLU 636 HA -0.03 0.12 0.60 -0.75 4.29 4.23 1nxcA1 GLU 636 HB2 0.03 -0.10 -0.13 -0.04 2.09 1.85 1nxcA1 GLU 636 HB3 -0.03 0.19 -0.01 -0.04 1.99 2.09 1nxcA1 GLU 636 HG2 0.06 0.06 -0.01 -0.04 2.34 2.41 1nxcA1 GLU 636 HG3 -0.14 0.03 0.08 -0.04 2.34 2.26 1nxcA1 ALA 637 H 0.05 0.36 -0.36 -0.55 8.40 7.90 1nxcA1 ALA 637 HA 0.12 0.07 0.14 -0.75 4.34 3.92 1nxcA1 ALA 637 HB3 -0.51 0.04 -0.09 -0.04 1.41 0.81 1nxcA1 HIS 638 H -0.09 -0.13 -0.39 -0.55 8.41 7.26 1nxcA1 HIS 638 HA -0.03 0.27 0.74 -0.75 4.63 4.87 1nxcA1 HIS 638 HB2 -0.07 -0.20 -0.00 -0.04 3.26 2.95 1nxcA1 HIS 638 HB3 0.08 0.19 -0.12 -0.04 3.20 3.31 1nxcA1 HIS 638 HD2 0.08 0.13 -0.00 -0.04 6.97 7.13 1nxcA1 HIS 638 HE1 -0.04 0.36 0.19 -0.04 7.75 8.21 1nxcA1 PRO 639 HA -0.42 0.05 0.23 -0.51 4.44 3.79 1nxcA1 PRO 639 HB2 -0.44 0.08 -0.15 -0.04 2.28 1.73 1nxcA1 PRO 639 HB3 -1.03 0.03 -0.11 -0.04 2.02 0.87 1nxcA1 PRO 639 HG2 -0.33 0.03 0.08 -0.04 2.03 1.76 1nxcA1 PRO 639 HG3 -0.39 0.08 0.01 -0.04 2.03 1.68 1nxcA1 PRO 639 HD2 0.02 0.00 0.21 -0.04 3.68 3.87 1nxcA1 PRO 639 HD3 0.02 0.33 0.18 -0.04 3.65 4.14 1nxcA1 PHE 640 H 0.01 0.60 0.27 -0.55 8.34 8.67 1nxcA1 PHE 640 HA 0.08 0.18 0.85 -0.75 4.62 4.97 1nxcA1 PHE 640 HB2 0.05 -0.02 0.07 -0.04 3.15 3.20 1nxcA1 PHE 640 HB3 -0.26 0.10 0.01 -0.04 3.06 2.88 1nxcA1 PHE 640 HD2 0.12 0.10 -0.25 -0.04 7.28 7.21 1nxcA1 PHE 640 HE2 0.14 -0.03 -0.11 -0.04 7.38 7.33 1nxcA1 PHE 640 HZ 0.18 -0.14 -0.03 -0.04 7.32 7.29 1nxcA1 PRO 641 HA -0.67 0.30 0.70 -0.51 4.44 4.26 1nxcA1 PRO 641 HB2 -0.53 0.13 0.06 -0.04 2.28 1.90 1nxcA1 PRO 641 HB3 -1.01 0.02 0.12 -0.04 2.02 1.10 1nxcA1 PRO 641 HG2 -0.76 0.02 -0.01 -0.04 2.03 1.24 1nxcA1 PRO 641 HG3 -1.36 0.04 0.06 -0.04 2.03 0.73 1nxcA1 PRO 641 HD2 -0.77 0.02 0.19 -0.04 3.68 3.08 1nxcA1 PRO 641 HD3 -0.24 0.16 0.14 -0.04 3.65 3.67 1nxcA1 ILE 642 H -0.34 0.22 0.17 -0.55 8.25 7.76 1nxcA1 ILE 642 HA -0.12 0.07 0.56 -0.75 4.18 3.94 1nxcA1 ILE 642 HB -0.21 -0.06 0.05 -0.04 1.89 1.64 1nxcA1 ILE 642 HG12 -0.26 0.08 0.02 -0.04 1.49 1.28 1nxcA1 ILE 642 HG13 -0.24 0.05 0.04 -0.04 1.21 1.02 1nxcA1 ILE 642 HG23 -0.16 -0.02 -0.15 -0.04 0.93 0.56 1nxcA1 ILE 642 HD13 -0.15 0.02 -0.19 -0.04 0.88 0.52 1nxcA1 LEU 643 H -0.14 0.61 0.31 -0.55 8.37 8.61 1nxcA1 LEU 643 HA -0.23 0.09 0.78 -0.75 4.35 4.23 1nxcA1 LEU 643 HB2 -0.19 0.04 0.17 -0.04 1.64 1.61 1nxcA1 LEU 643 HB3 -0.24 -0.02 -0.05 -0.04 1.64 1.29 1nxcA1 LEU 643 HG -0.45 0.11 -0.08 -0.04 1.64 1.18 1nxcA1 LEU 643 HD13 -0.52 -0.03 -0.15 -0.04 0.93 0.18 1nxcA1 LEU 643 HD23 -0.45 0.00 -0.02 -0.04 0.89 0.38 1nxcA1 ARG 644 H -0.17 0.17 -0.03 -0.55 8.46 7.88 1nxcA1 ARG 644 HA -0.10 0.27 0.46 -0.75 4.34 4.21 1nxcA1 ARG 644 HB2 -0.09 0.01 0.04 -0.04 1.90 1.81 1nxcA1 ARG 644 HB3 -0.07 0.00 0.02 -0.04 1.80 1.71 1nxcA1 ARG 644 HG2 -0.11 0.05 -0.19 -0.04 1.67 1.38 1nxcA1 ARG 644 HG3 -0.13 0.03 -0.28 -0.04 1.67 1.24 1nxcA1 ARG 644 HD2 -0.09 0.01 -0.04 -0.04 3.22 3.06 1nxcA1 ARG 644 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.05