============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 14 0.840 19.173 -6.209 35.135 -99.200 -91.000 TYR 15 0.840 20.801 -8.932 26.980 -99.200 -91.000 PHE 38 1.000 21.471 3.035 19.796 -99.200 -91.000 HIS 45 0.900 36.011 -7.047 21.711 -99.200 -91.000 PHE 47 1.000 36.040 -10.925 25.506 -99.200 -91.000 HIS 49 0.900 27.710 -14.224 21.571 -99.200 -91.000 TYR 51 0.840 30.737 -7.089 12.761 -99.200 -91.000 TYR 52 0.840 25.024 0.220 12.345 -99.200 -91.000 TYR 60 0.840 26.605 4.929 8.224 -99.200 -91.000 TYR 68 0.840 38.329 8.082 24.972 -99.200 -91.000 TYR 71 0.840 30.638 4.010 28.847 -99.200 -91.000 TRP 76 1.040 31.948 3.226 23.723 -99.200 -91.000 TRP6 76 1.020 31.375 4.996 22.250 -99.200 -91.000 HIS 89 0.900 9.825 -8.583 22.088 -99.200 -91.000 PHE 108 1.000 31.127 -0.725 26.050 -99.200 -91.000 PHE 109 1.000 31.668 -4.129 22.591 -99.200 -91.000 TRP 115 1.040 25.956 -6.231 27.612 -99.200 -91.000 TRP6 115 1.020 27.736 -4.739 27.148 -99.200 -91.000 TYR 123 0.840 17.756 14.501 31.727 -99.200 -91.000 PHE 136 1.000 16.218 5.371 21.105 -99.200 -91.000 PHE 137 1.000 12.715 8.248 26.683 -99.200 -91.000 HIS 145 0.900 1.897 12.142 18.243 -99.200 -91.000 PHE 150 1.000 14.115 5.951 31.201 -99.200 -91.000 HIS 170 0.900 -0.586 2.287 38.190 -99.200 -91.000 TYR 173 0.840 3.550 1.057 41.313 -99.200 -91.000 TRP 178 1.040 6.835 7.040 49.286 -99.200 -91.000 TRP6 178 1.020 6.357 8.938 50.617 -99.200 -91.000 TYR 179 0.840 6.817 10.168 41.393 -99.200 -91.000 TRP 186 1.040 24.454 16.476 35.989 -99.200 -91.000 TRP6 186 1.020 26.785 16.603 36.364 -99.200 -91.000 TYR 187 0.840 26.753 11.740 35.128 -99.200 -91.000 TYR 188 0.840 17.775 9.987 33.978 -99.200 -91.000 TYR 209 0.840 25.185 10.784 54.164 -99.200 -91.000 TYR 211 0.840 33.866 15.071 47.127 -99.200 -91.000 PHE 230 1.000 34.256 1.195 50.569 -99.200 -91.000 PHE 246 1.000 32.303 -12.238 56.475 -99.200 -91.000 PHE 250 1.000 32.689 -9.731 51.718 -99.200 -91.000 TRP 251 1.040 34.936 -6.560 55.058 -99.200 -91.000 TRP6 251 1.020 32.597 -6.425 55.345 -99.200 -91.000 TRP 259 1.040 28.835 -18.134 54.720 -99.200 -91.000 TRP6 259 1.020 28.597 -15.995 53.726 -99.200 -91.000 TRP 266 1.040 20.538 -14.860 52.921 -99.200 -91.000 TRP6 266 1.020 21.792 -13.701 51.284 -99.200 -91.000 PHE 269 1.000 26.932 -10.412 55.682 -99.200 -91.000 TYR 275 0.840 16.105 7.704 56.170 -99.200 -91.000 PHE 285 1.000 11.686 8.689 48.252 -99.200 -91.000 TYR 294 0.840 24.551 -5.300 52.025 -99.200 -91.000 TYR 309 0.840 26.043 -15.038 48.365 -99.200 -91.000 PHE 311 1.000 30.713 -4.746 50.990 -99.200 -91.000 PHE 330 1.000 14.089 -0.643 46.360 -99.200 -91.000 TYR 331 0.840 7.567 0.418 37.683 -99.200 -91.000 PHE 334 1.000 15.559 6.117 35.779 -99.200 -91.000 PHE 343 1.000 14.347 5.402 43.663 -99.200 -91.000 HIS 349 0.900 8.571 -8.267 47.478 -99.200 -91.000 HIS 351 0.900 10.140 -11.831 49.313 -99.200 -91.000 PHE 354 1.000 13.575 -14.776 60.231 -99.200 -91.000 PHE 363 1.000 11.276 7.882 57.469 -99.200 -91.000 TYR 373 0.840 31.056 18.806 47.403 -99.200 -91.000