============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. PHE 20 1.000 37.725 37.103 69.206 -99.200 -91.000 PHE 45 1.000 32.861 45.641 59.403 -99.200 -91.000 TYR 93 0.840 44.149 38.460 53.198 -99.200 -91.000 PHE 113 1.000 40.474 47.973 49.739 -99.200 -91.000 TYR 114 0.840 42.721 43.227 47.327 -99.200 -91.000 PHE 119 1.000 37.555 42.752 61.200 -99.200 -91.000 TYR 136 0.840 48.611 32.544 47.453 -99.200 -91.000 PHE 148 1.000 27.595 48.048 29.665 -99.200 -91.000 TYR 149 0.840 28.492 48.077 20.665 -99.200 -91.000 TRP 153 1.040 26.789 49.629 34.032 -99.200 -91.000 TRP6 153 1.020 28.763 48.605 34.827 -99.200 -91.000 HIS 155 0.900 30.228 59.922 38.407 -99.200 -91.000 PHE 164 1.000 29.775 43.370 43.666 -99.200 -91.000 TYR 165 0.840 33.800 46.448 39.526 -99.200 -91.000 TYR 173 0.840 35.371 50.959 35.717 -99.200 -91.000 TYR 175 0.840 35.284 56.028 31.725 -99.200 -91.000 TYR 182 0.840 35.580 64.784 25.640 -99.200 -91.000 HIS 183 0.900 35.527 54.742 24.093 -99.200 -91.000 TRP 187 1.040 41.130 59.274 18.220 -99.200 -91.000 TRP6 187 1.020 43.464 59.635 18.222 -99.200 -91.000 TYR 191 0.840 37.706 62.704 29.654 -99.200 -91.000 PHE 213 1.000 39.320 55.417 35.247 -99.200 -91.000 PHE 215 1.000 40.280 57.469 28.824 -99.200 -91.000 PHE 225 1.000 47.399 53.362 11.685 -99.200 -91.000 PHE 234 1.000 53.232 57.992 18.923 -99.200 -91.000 HIS 236 0.900 46.269 65.778 17.578 -99.200 -91.000 TYR 245 0.840 51.685 60.235 34.657 -99.200 -91.000 PHE 252 1.000 47.220 56.001 30.252 -99.200 -91.000 TYR 255 0.840 39.574 48.933 24.086 -99.200 -91.000 TRP 256 1.040 45.585 48.694 17.744 -99.200 -91.000 TRP6 256 1.020 45.757 50.854 16.809 -99.200 -91.000 HIS 267 0.900 45.853 47.880 13.417 -99.200 -91.000 PHE 274 1.000 50.433 55.222 24.984 -99.200 -91.000 PHE 278 1.000 51.767 58.440 28.820 -99.200 -91.000 TYR 295 0.840 37.541 41.288 18.684 -99.200 -91.000 TYR 309 0.840 45.671 42.603 12.842 -99.200 -91.000 PHE 313 1.000 48.686 43.529 17.553 -99.200 -91.000 TRP 325 1.040 41.910 34.359 22.996 -99.200 -91.000 TRP6 325 1.020 42.700 33.775 25.141 -99.200 -91.000 TYR 347 0.840 49.223 37.896 19.945 -99.200 -91.000 TRP 354 1.040 35.882 41.869 26.058 -99.200 -91.000 TRP6 354 1.020 36.274 44.182 25.759 -99.200 -91.000 TRP 355 1.040 33.686 34.627 30.101 -99.200 -91.000 TRP6 355 1.020 34.034 33.041 28.373 -99.200 -91.000 TYR 357 0.840 27.287 34.407 31.394 -99.200 -91.000 TYR 362 0.840 25.100 38.059 23.244 -99.200 -91.000 PHE 363 1.000 18.142 36.283 22.706 -99.200 -91.000 HIS 373 0.900 28.997 26.234 32.033 -99.200 -91.000 TYR 382 0.840 49.143 27.553 28.434 -99.200 -91.000 PHE 385 1.000 44.357 42.810 32.275 -99.200 -91.000 PHE 386 1.000 38.190 35.930 33.787 -99.200 -91.000 HIS 393 0.900 19.477 45.069 32.137 -99.200 -91.000 HIS 402 0.900 29.726 37.136 45.226 -99.200 -91.000 TYR 407 0.840 38.017 31.280 36.166 -99.200 -91.000 TRP 409 1.040 41.664 35.666 46.171 -99.200 -91.000 TRP6 409 1.020 42.791 37.718 46.489 -99.200 -91.000 TYR 414 0.840 34.059 29.337 39.400 -99.200 -91.000 TYR 416 0.840 28.953 24.754 36.879 -99.200 -91.000 TRP 420 1.040 23.662 30.904 40.002 -99.200 -91.000 TRP6 420 1.020 21.831 29.541 40.662 -99.200 -91.000 TYR 428 0.840 19.625 39.285 44.572 -99.200 -91.000 PHE 438 1.000 14.047 36.228 37.492 -99.200 -91.000 HIS 441 0.900 13.084 28.044 35.151 -99.200 -91.000 TRP 450 1.040 26.546 36.722 16.349 -99.200 -91.000 TRP6 450 1.020 27.837 37.687 18.099 -99.200 -91.000 TRP 469 1.040 8.216 15.638 27.220 -99.200 -91.000 TRP6 469 1.020 5.859 15.921 27.286 -99.200 -91.000 TYR 486 0.840 -0.437 19.675 37.669 -99.200 -91.000 PHE 489 1.000 5.960 22.944 35.296 -99.200 -91.000 TYR 543 0.840 -5.761 17.956 24.073 -99.200 -91.000 PHE 561 1.000 13.464 43.677 25.414 -99.200 -91.000 PHE 572 1.000 6.465 20.375 30.361 -99.200 -91.000 PHE 579 1.000 3.048 12.595 24.708 -99.200 -91.000