============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 11 0.900 47.428 13.686 68.025 -99.200 -91.000 TRP 12 1.040 47.004 19.106 59.755 -99.200 -91.000 TRP6 12 1.020 48.033 21.179 59.336 -99.200 -91.000 PHE 54 1.000 36.074 41.575 52.390 -99.200 -91.000 HIS 60 0.900 34.751 28.505 49.242 -99.200 -91.000 PHE 61 1.000 31.750 33.079 56.406 -99.200 -91.000 HIS 72 0.900 18.032 8.586 57.756 -99.200 -91.000 PHE 79 1.000 35.599 7.342 54.405 -99.200 -91.000 TYR 81 0.840 38.679 -4.811 55.981 -99.200 -91.000 PHE 82 1.000 31.338 -7.825 52.167 -99.200 -91.000 HIS 86 0.900 30.855 -17.880 56.485 -99.200 -91.000 TYR 91 0.840 21.592 -19.070 48.313 -99.200 -91.000 PHE 97 1.000 27.619 -10.629 47.925 -99.200 -91.000 HIS 99 0.900 37.311 -16.361 43.843 -99.200 -91.000 PHE 110 1.000 27.709 3.856 61.758 -99.200 -91.000 PHE 129 1.000 25.585 0.178 59.951 -99.200 -91.000 PHE 133 1.000 28.908 -3.331 50.526 -99.200 -91.000 TYR 134 0.840 33.813 3.728 47.534 -99.200 -91.000 TRP 140 1.040 24.986 -3.489 46.934 -99.200 -91.000 TRP6 140 1.020 25.618 -5.161 48.480 -99.200 -91.000 PHE 150 1.000 10.636 4.134 57.480 -99.200 -91.000 PHE 151 1.000 8.831 4.742 62.165 -99.200 -91.000 PHE 158 1.000 10.532 8.804 53.670 -99.200 -91.000 PHE 161 1.000 7.242 8.344 59.518 -99.200 -91.000 HIS 163 0.900 5.809 17.334 54.511 -99.200 -91.000 HIS 172 0.900 11.334 25.777 62.159 -99.200 -91.000 TRP 180 1.040 2.083 10.034 69.501 -99.200 -91.000 TRP6 180 1.020 2.254 7.679 69.413 -99.200 -91.000 PHE 182 1.000 1.640 9.261 58.802 -99.200 -91.000 TRP 183 1.040 3.924 7.089 63.955 -99.200 -91.000 TRP6 183 1.020 5.453 7.582 65.684 -99.200 -91.000 HIS 191 0.900 6.813 -5.591 63.381 -99.200 -91.000 PHE 195 1.000 11.265 -4.046 65.858 -99.200 -91.000 PHE 197 1.000 7.593 6.012 71.183 -99.200 -91.000 HIS 206 0.900 26.168 6.735 65.132 -99.200 -91.000 HIS 208 0.900 28.491 -0.715 72.032 -99.200 -91.000 TYR 212 0.840 18.426 -5.410 61.445 -99.200 -91.000 HIS 215 0.900 13.267 -1.189 51.247 -99.200 -91.000 PHE 217 1.000 17.675 -4.799 49.042 -99.200 -91.000 TYR 228 0.840 11.636 -12.197 45.352 -99.200 -91.000 PHE 231 1.000 21.529 -7.822 50.929 -99.200 -91.000 HIS 232 0.900 18.580 -10.015 58.825 -99.200 -91.000 TYR 233 0.840 24.153 -3.595 57.665 -99.200 -91.000 TYR 257 0.840 27.811 9.079 73.793 -99.200 -91.000 PHE 263 1.000 38.484 11.479 64.611 -99.200 -91.000 TYR 271 0.840 41.356 -0.016 63.722 -99.200 -91.000 TRP 274 1.040 27.744 -3.430 62.776 -99.200 -91.000 TRP6 274 1.020 29.314 -1.663 62.891 -99.200 -91.000 PHE 276 1.000 26.205 -7.847 54.300 -99.200 -91.000 TYR 277 0.840 25.103 -13.229 60.657 -99.200 -91.000 PHE 283 1.000 11.684 -15.700 42.059 -99.200 -91.000 PHE 289 1.000 6.778 -14.538 54.866 -99.200 -91.000 PHE 291 1.000 2.751 -12.622 58.512 -99.200 -91.000 PHE 294 1.000 7.915 -9.657 47.148 -99.200 -91.000 TRP 300 1.040 11.316 -12.358 54.691 -99.200 -91.000 TRP6 300 1.020 12.875 -12.846 52.987 -99.200 -91.000 HIS 302 0.900 15.948 -13.938 63.307 -99.200 -91.000 TYR 305 0.840 11.591 -17.861 55.138 -99.200 -91.000 TYR 322 0.840 30.854 15.432 59.190 -99.200 -91.000 PHE 323 1.000 31.008 20.656 52.453 -99.200 -91.000 PHE 331 1.000 26.004 6.206 51.873 -99.200 -91.000 PHE 353 1.000 11.930 10.229 41.441 -99.200 -91.000 TYR 355 0.840 17.310 7.044 49.270 -99.200 -91.000 HIS 359 0.900 21.992 11.049 46.745 -99.200 -91.000 HIS 361 0.900 17.462 20.630 46.142 -99.200 -91.000 TYR 367 0.840 24.473 11.990 42.766 -99.200 -91.000 HIS 369 0.900 31.653 14.318 37.012 -99.200 -91.000 TYR 376 0.840 38.246 3.838 45.200 -99.200 -91.000 TYR 383 0.840 27.710 5.597 24.104 -99.200 -91.000 TYR 401 0.840 27.035 8.584 17.232 -99.200 -91.000 TYR 402 0.840 25.337 1.329 22.677 -99.200 -91.000 PHE 406 1.000 32.932 6.755 13.440 -99.200 -91.000 HIS 418 0.900 14.877 -13.378 37.716 -99.200 -91.000 TYR 422 0.840 6.460 -8.924 38.950 -99.200 -91.000 PHE 429 1.000 -3.454 -4.009 42.586 -99.200 -91.000 PHE 443 1.000 9.316 -5.711 69.611 -99.200 -91.000 TYR 444 0.840 3.184 -5.856 75.061 -99.200 -91.000 HIS 463 0.900 6.083 12.329 71.379 -99.200 -91.000 PHE 470 1.000 -8.592 14.182 67.668 -99.200 -91.000 PHE 479 1.000 0.571 1.796 70.770 -99.200 -91.000 HIS 483 0.900 -1.714 -8.954 75.012 -99.200 -91.000 TYR 486 0.840 2.213 -2.115 72.829 -99.200 -91.000 HIS 489 0.900 2.117 -0.597 81.657 -99.200 -91.000 TYR 497 0.840 2.982 10.086 81.915 -99.200 -91.000