============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. PHE 5 1.000 52.066 52.763 -60.857 -99.200 -91.000 PHE 13 1.000 52.995 41.222 -64.789 -99.200 -91.000 PHE 24 1.000 48.464 36.087 -71.682 -99.200 -91.000 TYR 25 0.840 47.001 30.838 -73.516 -99.200 -91.000 TRP 30 1.040 49.477 22.370 -60.682 -99.200 -91.000 TRP6 30 1.020 51.253 21.344 -59.502 -99.200 -91.000 PHE 39 1.000 48.542 26.770 -50.677 -99.200 -91.000 TYR 55 0.840 45.006 22.757 -53.642 -99.200 -91.000 TYR 71 0.840 49.100 40.278 -55.541 -99.200 -91.000 TYR 79 0.840 58.414 42.837 -54.417 -99.200 -91.000 HIS 86 0.900 42.217 32.953 -47.394 -99.200 -91.000 PHE 87 1.000 40.030 34.541 -42.868 -99.200 -91.000 TRP 97 1.040 38.091 39.107 -35.561 -99.200 -91.000 TRP6 97 1.020 36.898 41.033 -34.869 -99.200 -91.000 HIS 110 0.900 28.509 55.745 -14.106 -99.200 -91.000 HIS 112 0.900 37.484 54.116 -8.761 -99.200 -91.000 HIS 130 0.900 44.907 45.268 -2.669 -99.200 -91.000 TYR 131 0.840 39.866 47.022 -9.847 -99.200 -91.000 HIS 137 0.900 45.386 35.481 -8.930 -99.200 -91.000 HIS 148 0.900 38.353 21.442 -4.538 -99.200 -91.000 HIS 153 0.900 49.581 26.286 -17.733 -99.200 -91.000 TYR 161 0.840 47.276 43.588 -21.371 -99.200 -91.000 PHE 165 1.000 42.105 55.379 -21.360 -99.200 -91.000 PHE 179 1.000 49.103 46.825 -12.147 -99.200 -91.000 PHE 187 1.000 48.182 58.570 -28.162 -99.200 -91.000 TRP 204 1.040 37.445 56.589 -19.205 -99.200 -91.000 TRP6 204 1.020 35.240 55.891 -19.678 -99.200 -91.000 TRP 225 1.040 37.318 36.524 -19.174 -99.200 -91.000 TRP6 225 1.020 37.429 34.179 -19.459 -99.200 -91.000 TYR 238 0.840 38.249 49.542 -3.854 -99.200 -91.000 PHE 250 1.000 31.244 47.993 -6.979 -99.200 -91.000 TYR 252 0.840 22.634 49.168 -15.258 -99.200 -91.000 HIS 260 0.900 29.614 46.385 -25.440 -99.200 -91.000 TYR 264 0.840 21.938 44.995 -30.500 -99.200 -91.000 PHE 280 1.000 32.679 52.408 -42.640 -99.200 -91.000 TYR 282 0.840 33.950 53.112 -31.550 -99.200 -91.000 TYR 294 0.840 54.204 63.075 -35.157 -99.200 -91.000 TYR 312 0.840 35.474 47.555 -41.490 -99.200 -91.000 TRP 316 1.040 31.478 42.318 -41.829 -99.200 -91.000 TRP6 316 1.020 30.222 41.125 -40.217 -99.200 -91.000 TYR 320 0.840 33.152 37.092 -38.019 -99.200 -91.000 PHE 327 1.000 34.352 38.177 -51.051 -99.200 -91.000 TYR 330 0.840 36.398 41.309 -55.077 -99.200 -91.000 TYR 335 0.840 46.534 44.304 -47.753 -99.200 -91.000 PHE 343 1.000 46.283 54.900 -58.913 -99.200 -91.000 TYR 345 0.840 52.597 59.511 -50.390 -99.200 -91.000 PHE 346 1.000 47.502 63.545 -59.487 -99.200 -91.000 TYR 350 0.840 44.486 69.037 -58.279 -99.200 -91.000 TYR 355 0.840 41.176 73.515 -53.734 -99.200 -91.000 PHE 376 1.000 38.576 62.744 -65.748 -99.200 -91.000 TYR 377 0.840 48.290 60.115 -61.101 -99.200 -91.000 TYR 382 0.840 44.208 51.015 -62.626 -99.200 -91.000 TYR 385 0.840 53.095 53.224 -66.232 -99.200 -91.000 PHE 393 1.000 42.808 39.521 -61.074 -99.200 -91.000 PHE 411 1.000 44.704 63.324 -47.748 -99.200 -91.000 TRP 423 1.040 33.383 55.614 -52.583 -99.200 -91.000 TRP6 423 1.020 35.233 54.161 -52.329 -99.200 -91.000 TYR 424 0.840 28.986 57.202 -52.375 -99.200 -91.000 TYR 428 0.840 27.655 58.437 -59.235 -99.200 -91.000 HIS 430 0.900 36.843 52.895 -62.547 -99.200 -91.000 HIS 434 0.900 38.932 52.560 -68.042 -99.200 -91.000 PHE 439 1.000 30.597 42.804 -56.455 -99.200 -91.000 TYR 440 0.840 24.901 40.355 -62.483 -99.200 -91.000 TYR 441 0.840 32.769 48.356 -56.413 -99.200 -91.000 PHE 452 1.000 26.936 66.340 -48.954 -99.200 -91.000 TYR 469 0.840 24.579 54.525 -44.390 -99.200 -91.000 TYR 472 0.840 28.220 52.996 -46.694 -99.200 -91.000 HIS 478 0.900 31.775 49.653 -52.353 -99.200 -91.000 TYR 482 0.840 32.330 53.736 -48.064 -99.200 -91.000 HIS 490 0.900 38.607 63.697 -38.102 -99.200 -91.000 PHE 497 1.000 39.251 62.600 -30.565 -99.200 -91.000 PHE 499 1.000 32.158 58.028 -33.610 -99.200 -91.000 PHE 507 1.000 42.385 48.516 -29.808 -99.200 -91.000 PHE 514 1.000 48.312 43.692 -36.437 -99.200 -91.000 PHE 516 1.000 45.861 46.643 -33.351 -99.200 -91.000 PHE 523 1.000 47.394 43.534 -42.648 -99.200 -91.000 PHE 531 1.000 51.608 38.460 -35.354 -99.200 -91.000