============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 1 1.000 20.189 40.660 -0.899 -99.200 -91.000 TRP 17 1.040 30.181 53.924 10.815 -99.200 -91.000 TRP6 17 1.020 30.114 51.553 10.745 -99.200 -91.000 PHE 21 1.000 34.576 56.180 14.368 -99.200 -91.000 HIS 27 0.900 39.625 57.795 15.811 -99.200 -91.000 TYR 37 0.840 56.663 54.666 20.178 -99.200 -91.000 PHE 57 1.000 53.352 46.258 50.280 -99.200 -91.000 TRP 68 1.040 53.417 23.845 38.972 -99.200 -91.000 TRP6 68 1.020 52.897 21.737 39.942 -99.200 -91.000 PHE 70 1.000 61.162 27.365 40.822 -99.200 -91.000 PHE 89 1.000 66.903 23.970 52.456 -99.200 -91.000 TYR 95 0.840 62.741 14.258 45.176 -99.200 -91.000 PHE 97 1.000 60.176 20.019 35.002 -99.200 -91.000 PHE 98 1.000 62.864 11.942 36.682 -99.200 -91.000 TYR 99 0.840 60.519 11.099 41.579 -99.200 -91.000 TYR 107 0.840 45.695 11.475 35.843 -99.200 -91.000 PHE 108 1.000 48.221 10.705 26.546 -99.200 -91.000 TYR 127 0.840 41.752 19.654 27.831 -99.200 -91.000 TYR 139 0.840 49.494 23.579 48.232 -99.200 -91.000 PHE 142 1.000 53.842 20.925 47.120 -99.200 -91.000 TYR 149 0.840 57.479 10.306 43.471 -99.200 -91.000 TYR 157 0.840 67.162 15.569 40.675 -99.200 -91.000 TYR 162 0.840 68.313 22.980 26.491 -99.200 -91.000 TRP 170 1.040 62.401 15.610 28.610 -99.200 -91.000 TRP6 170 1.020 62.283 15.909 30.958 -99.200 -91.000 PHE 181 1.000 54.597 4.818 23.872 -99.200 -91.000 PHE 211 1.000 63.191 5.819 34.633 -99.200 -91.000 PHE 217 1.000 65.585 14.568 26.345 -99.200 -91.000 PHE 229 1.000 68.257 13.694 52.331 -99.200 -91.000 TRP 231 1.040 72.157 19.100 52.707 -99.200 -91.000 TRP6 231 1.020 70.710 20.365 54.110 -99.200 -91.000 TYR 233 0.840 73.032 21.554 57.715 -99.200 -91.000 HIS 241 0.900 75.493 21.893 62.280 -99.200 -91.000 PHE 250 1.000 65.161 17.942 54.336 -99.200 -91.000 TYR 254 0.840 65.683 17.495 59.550 -99.200 -91.000 HIS 271 0.900 30.591 27.211 38.942 -99.200 -91.000 TYR 273 0.840 30.556 33.935 45.916 -99.200 -91.000 TYR 293 0.840 40.202 25.029 42.385 -99.200 -91.000 PHE 316 1.000 49.993 27.833 45.032 -99.200 -91.000 PHE 317 1.000 48.665 35.804 44.152 -99.200 -91.000 HIS 320 0.900 44.001 36.246 32.373 -99.200 -91.000 PHE 324 1.000 43.609 45.207 32.905 -99.200 -91.000 TRP 337 1.040 49.256 49.656 30.829 -99.200 -91.000 TRP6 337 1.020 49.236 48.115 32.625 -99.200 -91.000 TYR 339 0.840 44.490 49.979 26.997 -99.200 -91.000 TYR 344 0.840 39.872 48.177 24.927 -99.200 -91.000 TYR 356 0.840 30.086 34.970 26.852 -99.200 -91.000 HIS 357 0.900 39.016 30.812 25.303 -99.200 -91.000 HIS 363 0.900 53.264 33.062 37.486 -99.200 -91.000 HIS 371 0.900 49.595 50.038 54.548 -99.200 -91.000 TYR 382 0.840 46.025 41.773 49.012 -99.200 -91.000 TRP 388 1.040 57.988 35.002 36.302 -99.200 -91.000 TRP6 388 1.020 56.117 36.438 36.358 -99.200 -91.000 TYR 398 0.840 55.862 41.848 39.333 -99.200 -91.000 TYR 404 0.840 46.060 41.907 39.043 -99.200 -91.000 PHE 405 1.000 42.859 38.606 46.726 -99.200 -91.000 TYR 408 0.840 41.347 41.041 35.289 -99.200 -91.000 PHE 410 1.000 40.492 34.063 38.163 -99.200 -91.000 PHE 427 1.000 37.912 22.589 52.105 -99.200 -91.000 TRP 440 1.040 36.313 21.666 28.652 -99.200 -91.000 TRP6 440 1.020 35.711 19.490 27.939 -99.200 -91.000