============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 29 1.000 -6.830 8.902 -60.557 -99.200 -91.000 PHE 34 1.000 8.358 5.772 -57.635 -99.200 -91.000 PHE 44 1.000 22.540 -5.154 -55.303 -99.200 -91.000 TRP 53 1.040 1.592 5.786 -69.708 -99.200 -91.000 TRP6 53 1.020 2.661 6.748 -67.831 -99.200 -91.000 PHE 62 1.000 -3.309 -0.467 -53.072 -99.200 -91.000 TYR 67 0.840 11.795 -11.431 -53.349 -99.200 -91.000 TYR 69 0.840 11.965 -12.266 -42.504 -99.200 -91.000 TYR 74 0.840 3.924 -15.297 -32.395 -99.200 -91.000 PHE 77 1.000 -1.169 -12.496 -33.554 -99.200 -91.000 TRP 83 1.040 2.065 -4.915 -38.658 -99.200 -91.000 TRP6 83 1.020 1.540 -2.621 -38.864 -99.200 -91.000 TYR 95 0.840 4.822 -0.361 -60.821 -99.200 -91.000 TRP 99 1.040 -6.729 6.166 -51.962 -99.200 -91.000 TRP6 99 1.020 -4.558 5.500 -51.392 -99.200 -91.000 TYR 102 0.840 -16.660 10.669 -58.568 -99.200 -91.000 TRP 114 1.040 2.143 5.701 -45.185 -99.200 -91.000 TRP6 114 1.020 2.292 6.304 -42.922 -99.200 -91.000 TYR 116 0.840 6.744 1.041 -47.756 -99.200 -91.000 PHE 120 1.000 15.200 2.897 -43.194 -99.200 -91.000 TYR 121 0.840 12.493 -6.064 -41.647 -99.200 -91.000 TYR 130 0.840 1.048 1.467 -44.157 -99.200 -91.000 PHE 134 1.000 -11.312 4.491 -44.340 -99.200 -91.000 TYR 148 0.840 10.587 2.929 -48.416 -99.200 -91.000 PHE 153 1.000 16.268 -7.530 -53.377 -99.200 -91.000 PHE 155 1.000 17.343 1.839 -47.710 -99.200 -91.000 TRP 179 1.040 4.801 10.739 -60.899 -99.200 -91.000 TRP6 179 1.020 2.626 11.080 -60.060 -99.200 -91.000 PHE 187 1.000 -3.074 12.495 -60.234 -99.200 -91.000 PHE 197 1.000 0.618 10.687 -43.639 -99.200 -91.000 HIS 209 0.900 13.225 11.903 -48.471 -99.200 -91.000 PHE 219 1.000 10.389 17.772 -46.954 -99.200 -91.000 HIS 220 0.900 5.879 23.031 -49.841 -99.200 -91.000 TRP 233 1.040 16.120 2.546 -34.839 -99.200 -91.000 TRP6 233 1.020 14.828 3.037 -36.747 -99.200 -91.000 HIS 275 0.900 22.797 -17.010 -47.224 -99.200 -91.000 TRP 277 1.040 16.521 -10.934 -41.375 -99.200 -91.000 TRP6 277 1.020 16.554 -8.748 -40.482 -99.200 -91.000 HIS 278 0.900 21.914 -16.234 -41.822 -99.200 -91.000 PHE 286 1.000 13.215 -0.271 -32.787 -99.200 -91.000 PHE 288 1.000 15.022 -2.590 -37.815 -99.200 -91.000 PHE 290 1.000 22.275 -5.689 -46.272 -99.200 -91.000 PHE 298 1.000 18.934 10.978 -49.282 -99.200 -91.000 PHE 312 1.000 16.889 21.477 -38.624 -99.200 -91.000 TYR 328 0.840 5.015 -5.882 -33.480 -99.200 -91.000 PHE 329 1.000 10.426 -3.198 -32.537 -99.200 -91.000 TYR 332 0.840 8.832 -10.387 -34.183 -99.200 -91.000 PHE 337 1.000 10.249 -10.139 -22.471 -99.200 -91.000 PHE 350 1.000 15.779 -5.381 -16.569 -99.200 -91.000 HIS 372 0.900 17.713 5.684 -15.457 -99.200 -91.000 TYR 373 0.840 15.144 1.912 -18.399 -99.200 -91.000 TRP 376 1.040 17.477 -0.105 -7.584 -99.200 -91.000 TRP6 376 1.020 18.685 -2.133 -7.626 -99.200 -91.000 HIS 378 0.900 7.556 -2.794 -5.655 -99.200 -91.000 HIS 384 0.900 7.134 -3.306 -10.303 -99.200 -91.000 HIS 396 0.900 19.513 1.984 -27.397 -99.200 -91.000 TYR 417 0.840 2.301 22.811 -33.237 -99.200 -91.000 TYR 419 0.840 2.141 11.857 -31.968 -99.200 -91.000 PHE 421 1.000 -2.634 6.472 -30.737 -99.200 -91.000 HIS 423 0.900 -8.192 3.775 -27.946 -99.200 -91.000 TRP 430 1.040 0.462 -7.624 -31.740 -99.200 -91.000 TRP6 430 1.020 2.160 -9.251 -31.913 -99.200 -91.000 TRP 433 1.040 2.673 -9.495 -22.643 -99.200 -91.000 TRP6 433 1.020 4.665 -8.590 -23.554 -99.200 -91.000 HIS 438 0.900 7.465 1.009 -33.759 -99.200 -91.000 TYR 440 0.840 -0.749 -2.814 -33.732 -99.200 -91.000 PHE 444 1.000 -7.307 3.870 -33.246 -99.200 -91.000 PHE 446 1.000 -2.695 6.334 -43.624 -99.200 -91.000 TYR 456 0.840 -10.931 0.075 -35.653 -99.200 -91.000 PHE 463 1.000 -7.884 8.610 -30.309 -99.200 -91.000 TYR 470 0.840 -5.946 16.833 -32.624 -99.200 -91.000 TRP 471 1.040 -1.107 12.879 -38.510 -99.200 -91.000 TRP6 471 1.020 -1.156 12.905 -36.150 -99.200 -91.000 PHE 474 1.000 2.435 19.524 -39.125 -99.200 -91.000 TRP 491 1.040 -0.161 19.429 -29.998 -99.200 -91.000 TRP6 491 1.020 -0.721 17.612 -31.382 -99.200 -91.000 TYR 494 0.840 9.602 19.272 -27.022 -99.200 -91.000 TYR 501 0.840 4.572 14.901 -23.333 -99.200 -91.000 PHE 522 1.000 21.013 5.509 -18.374 -99.200 -91.000 TRP 523 1.040 18.015 5.431 -22.543 -99.200 -91.000 TRP6 523 1.020 19.160 3.463 -23.141 -99.200 -91.000 PHE 526 1.000 26.398 8.003 -17.044 -99.200 -91.000