============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TYR 9 0.840 -11.886 -9.514 7.133 -99.200 -91.000 TRP 34 1.040 11.681 -17.910 24.386 -99.200 -91.000 TRP6 34 1.020 12.766 -16.264 23.076 -99.200 -91.000 TYR 39 0.840 9.893 -15.269 40.240 -99.200 -91.000 PHE 47 1.000 17.588 -14.477 42.950 -99.200 -91.000 TRP 49 1.040 10.668 -9.602 49.334 -99.200 -91.000 TRP6 49 1.020 8.882 -8.307 48.486 -99.200 -91.000 PHE 58 1.000 29.934 -12.964 45.281 -99.200 -91.000 TYR 73 0.840 24.655 10.564 28.719 -99.200 -91.000 PHE 88 1.000 17.143 2.349 14.688 -99.200 -91.000 TRP 91 1.040 8.509 0.858 12.794 -99.200 -91.000 TRP6 91 1.020 6.274 1.483 12.314 -99.200 -91.000 HIS 97 0.900 4.505 1.332 23.842 -99.200 -91.000 PHE 101 1.000 0.554 -2.177 29.307 -99.200 -91.000 HIS 112 0.900 -4.462 5.379 53.819 -99.200 -91.000 TYR 120 0.840 4.239 6.685 56.036 -99.200 -91.000 PHE 128 1.000 11.612 -5.594 44.426 -99.200 -91.000 PHE 132 1.000 15.805 7.943 45.728 -99.200 -91.000 PHE 148 1.000 9.367 -2.029 40.136 -99.200 -91.000 PHE 149 1.000 2.979 0.772 43.537 -99.200 -91.000 PHE 153 1.000 -0.122 -12.362 40.874 -99.200 -91.000 TYR 159 0.840 -1.839 -18.514 42.342 -99.200 -91.000 PHE 173 1.000 -0.825 -14.194 16.852 -99.200 -91.000 TYR 180 0.840 -7.119 -1.221 13.560 -99.200 -91.000 TRP 207 1.040 -11.816 18.511 13.717 -99.200 -91.000 TRP6 207 1.020 -11.809 16.762 12.123 -99.200 -91.000 HIS 209 0.900 -3.052 23.252 9.779 -99.200 -91.000 TYR 213 0.840 -5.070 17.300 16.714 -99.200 -91.000 PHE 216 1.000 -8.797 15.892 23.721 -99.200 -91.000 PHE 226 1.000 0.215 16.462 38.474 -99.200 -91.000 PHE 236 1.000 -4.029 13.096 21.680 -99.200 -91.000 PHE 241 1.000 -5.638 0.404 28.407 -99.200 -91.000 HIS 253 0.900 -0.482 5.012 19.619 -99.200 -91.000 HIS 260 0.900 -9.457 1.826 10.182 -99.200 -91.000 HIS 273 0.900 -19.638 -3.412 -3.942 -99.200 -91.000 TRP 274 1.040 -16.729 -4.669 0.131 -99.200 -91.000 TRP6 274 1.020 -14.382 -4.380 0.163 -99.200 -91.000 TYR 280 0.840 -12.570 -2.348 12.917 -99.200 -91.000 PHE 290 1.000 2.857 1.500 7.049 -99.200 -91.000 PHE 296 1.000 9.544 -9.506 10.707 -99.200 -91.000 TYR 299 0.840 12.822 -1.139 14.258 -99.200 -91.000 TRP 311 1.040 20.500 -14.478 15.453 -99.200 -91.000 TRP6 311 1.020 20.546 -16.435 16.771 -99.200 -91.000 TYR 315 0.840 6.532 -16.370 5.207 -99.200 -91.000 TYR 318 0.840 0.451 -20.895 10.354 -99.200 -91.000 PHE 330 1.000 10.805 -9.012 21.528 -99.200 -91.000 PHE 332 1.000 12.357 -7.342 31.923 -99.200 -91.000 PHE 334 1.000 11.502 -4.012 20.243 -99.200 -91.000 PHE 336 1.000 16.837 -2.331 20.666 -99.200 -91.000 HIS 338 0.900 13.385 1.746 28.115 -99.200 -91.000 TYR 352 0.840 11.712 19.230 6.761 -99.200 -91.000 TRP 355 1.040 6.477 25.820 14.061 -99.200 -91.000 TRP6 355 1.020 5.011 25.774 15.915 -99.200 -91.000 HIS 364 0.900 12.429 17.980 32.238 -99.200 -91.000 PHE 367 1.000 9.300 11.850 30.128 -99.200 -91.000 PHE 368 1.000 2.005 9.673 30.971 -99.200 -91.000 TRP 371 1.040 0.731 21.616 27.441 -99.200 -91.000 TRP6 371 1.020 1.832 23.480 26.492 -99.200 -91.000 PHE 409 1.000 3.952 13.208 35.509 -99.200 -91.000 HIS 413 0.900 3.753 7.102 41.925 -99.200 -91.000 HIS 416 0.900 7.459 16.087 34.899 -99.200 -91.000 PHE 418 1.000 8.431 7.871 39.850 -99.200 -91.000 HIS 431 0.900 8.221 -8.934 34.140 -99.200 -91.000 TYR 436 0.840 26.278 -10.804 29.957 -99.200 -91.000 TRP 439 1.040 18.636 -14.540 29.874 -99.200 -91.000 TRP6 439 1.020 16.917 -15.779 28.825 -99.200 -91.000 PHE 442 1.000 17.561 -19.068 24.707 -99.200 -91.000 TYR 471 0.840 25.024 -6.346 38.410 -99.200 -91.000 TRP 480 1.040 17.629 -2.355 30.032 -99.200 -91.000 TRP6 480 1.020 18.634 -0.576 31.234 -99.200 -91.000 PHE 506 1.000 11.078 -8.237 16.288 -99.200 -91.000 PHE 515 1.000 -5.653 -14.649 10.098 -99.200 -91.000 TRP 516 1.040 4.704 -12.716 7.123 -99.200 -91.000 TRP6 516 1.020 5.436 -11.120 8.713 -99.200 -91.000 TRP 517 1.040 3.989 -9.121 4.284 -99.200 -91.000 TRP6 517 1.020 4.499 -8.960 1.974 -99.200 -91.000 PHE 523 1.000 -3.059 -8.629 2.810 -99.200 -91.000 PHE 534 1.000 0.963 -1.217 3.012 -99.200 -91.000 PHE 536 1.000 6.309 6.203 9.591 -99.200 -91.000 HIS 545 0.900 -2.536 19.488 5.347 -99.200 -91.000 HIS 552 0.900 16.173 4.728 0.923 -99.200 -91.000 PHE 554 1.000 12.235 3.196 9.870 -99.200 -91.000 TYR 559 0.840 14.447 20.907 3.687 -99.200 -91.000 HIS 561 0.900 21.958 15.721 -1.471 -99.200 -91.000 PHE 563 1.000 14.144 15.756 4.522 -99.200 -91.000 TRP 577 1.040 -7.301 -4.550 -0.754 -99.200 -91.000 TRP6 577 1.020 -5.052 -4.243 -1.422 -99.200 -91.000