============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. PHE 15 1.000 16.372 -66.690 -7.195 -99.200 -91.000 HIS 52 0.900 41.064 -48.778 -14.691 -99.200 -91.000 TYR 57 0.840 49.915 -52.024 -4.243 -99.200 -91.000 TRP 61 1.040 43.165 -57.387 -10.385 -99.200 -91.000 TRP6 61 1.020 43.679 -57.291 -12.692 -99.200 -91.000 TRP 103 1.040 5.172 -51.994 5.116 -99.200 -91.000 TRP6 103 1.020 3.175 -50.959 4.392 -99.200 -91.000 PHE 109 1.000 9.245 -56.404 -4.148 -99.200 -91.000 PHE 117 1.000 14.666 -56.548 -10.668 -99.200 -91.000 TYR 127 0.840 28.528 -63.394 -14.878 -99.200 -91.000 PHE 131 1.000 25.088 -65.777 -1.029 -99.200 -91.000 TYR 152 0.840 32.693 -54.009 -8.059 -99.200 -91.000 PHE 175 1.000 17.526 -71.396 -2.834 -99.200 -91.000 HIS 180 0.900 23.076 -56.577 -8.515 -99.200 -91.000 TRP 196 1.040 29.399 -48.520 -11.413 -99.200 -91.000 TRP6 196 1.020 30.727 -50.218 -10.424 -99.200 -91.000 HIS 207 0.900 16.498 -55.562 2.439 -99.200 -91.000 PHE 217 1.000 16.372 -52.037 -12.007 -99.200 -91.000 TYR 221 0.840 30.337 -48.332 -3.583 -99.200 -91.000 PHE 232 1.000 21.683 -64.933 3.755 -99.200 -91.000 TRP 246 1.040 19.318 -67.950 14.224 -99.200 -91.000 TRP6 246 1.020 20.557 -66.602 12.717 -99.200 -91.000 HIS 250 0.900 26.731 -52.783 11.787 -99.200 -91.000 TYR 265 0.840 37.363 -66.660 20.950 -99.200 -91.000 PHE 270 1.000 33.113 -50.173 19.586 -99.200 -91.000 TRP 289 1.040 46.709 -57.874 29.141 -99.200 -91.000 TRP6 289 1.020 44.648 -58.890 29.724 -99.200 -91.000 HIS 292 0.900 45.438 -63.755 18.164 -99.200 -91.000 TRP 300 1.040 24.624 -64.130 10.944 -99.200 -91.000 TRP6 300 1.020 24.190 -65.610 9.140 -99.200 -91.000 PHE 303 1.000 22.548 -68.012 25.003 -99.200 -91.000 PHE 318 1.000 38.845 -58.613 7.598 -99.200 -91.000 PHE 319 1.000 32.556 -53.186 0.264 -99.200 -91.000 PHE 343 1.000 43.312 -51.580 -2.863 -99.200 -91.000 TYR 355 0.840 47.560 -40.319 -1.689 -99.200 -91.000 TRP 356 1.040 44.122 -44.803 1.631 -99.200 -91.000 TRP6 356 1.020 44.271 -46.915 0.573 -99.200 -91.000 TYR 369 0.840 49.681 -39.109 -5.731 -99.200 -91.000 TRP 372 1.040 36.565 -40.038 -6.507 -99.200 -91.000 TRP6 372 1.020 34.290 -40.434 -7.027 -99.200 -91.000 TRP 377 1.040 43.825 -35.214 -5.982 -99.200 -91.000 TRP6 377 1.020 45.412 -35.686 -4.292 -99.200 -91.000 HIS 379 0.900 50.291 -35.789 -1.739 -99.200 -91.000 HIS 387 0.900 32.653 -41.174 -2.509 -99.200 -91.000 PHE 392 1.000 40.382 -52.194 3.298 -99.200 -91.000 TRP 406 1.040 39.732 -66.924 10.014 -99.200 -91.000 TRP6 406 1.020 38.225 -66.390 8.264 -99.200 -91.000 PHE 419 1.000 24.998 -53.503 23.961 -99.200 -91.000 PHE 434 1.000 23.795 -51.337 38.469 -99.200 -91.000 TRP 436 1.040 19.725 -60.324 28.383 -99.200 -91.000 TRP6 436 1.020 21.567 -61.068 27.070 -99.200 -91.000 HIS 438 0.900 21.790 -51.173 33.707 -99.200 -91.000 PHE 441 1.000 17.990 -47.665 29.586 -99.200 -91.000 HIS 451 0.900 18.371 -41.418 20.627 -99.200 -91.000 PHE 454 1.000 20.716 -54.143 21.321 -99.200 -91.000 PHE 459 1.000 23.204 -51.535 8.500 -99.200 -91.000 PHE 460 1.000 16.553 -52.007 14.317 -99.200 -91.000 TYR 462 0.840 12.845 -58.715 13.976 -99.200 -91.000 TYR 467 0.840 17.533 -55.954 17.407 -99.200 -91.000 HIS 470 0.900 15.119 -63.036 19.236 -99.200 -91.000 TRP 471 1.040 19.327 -58.298 21.072 -99.200 -91.000 TRP6 471 1.020 21.449 -58.688 22.051 -99.200 -91.000 PHE 486 1.000 31.477 -55.733 30.493 -99.200 -91.000 HIS 487 0.900 27.610 -47.036 26.042 -99.200 -91.000 TRP 490 1.040 36.753 -46.655 22.156 -99.200 -91.000 TRP6 490 1.020 37.004 -48.095 24.018 -99.200 -91.000 PHE 491 1.000 35.726 -41.889 19.959 -99.200 -91.000 PHE 499 1.000 38.838 -36.927 21.019 -99.200 -91.000 TRP 501 1.040 40.767 -44.402 26.688 -99.200 -91.000 TRP6 501 1.020 41.885 -45.273 28.587 -99.200 -91.000 PHE 504 1.000 43.774 -43.852 17.673 -99.200 -91.000 HIS 506 0.900 47.859 -46.221 25.604 -99.200 -91.000 TRP 513 1.040 37.383 -53.345 35.329 -99.200 -91.000 TRP6 513 1.020 35.143 -52.979 34.635 -99.200 -91.000 PHE 515 1.000 40.937 -62.422 29.958 -99.200 -91.000 TRP 531 1.040 28.044 -54.014 38.739 -99.200 -91.000 TRP6 531 1.020 28.264 -53.941 41.101 -99.200 -91.000 TYR 548 0.840 38.689 -44.061 38.750 -99.200 -91.000 PHE 552 1.000 35.773 -44.983 34.915 -99.200 -91.000 PHE 558 1.000 25.154 -37.057 29.576 -99.200 -91.000 TRP 559 1.040 24.205 -39.801 33.560 -99.200 -91.000 TRP6 559 1.020 24.040 -41.342 31.775 -99.200 -91.000 TYR 569 0.840 15.226 -43.341 19.622 -99.200 -91.000 TYR 570 0.840 13.678 -45.684 24.810 -99.200 -91.000 PHE 574 1.000 12.168 -48.352 19.291 -99.200 -91.000