============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 15 1.000 33.731 27.699 -0.832 -99.200 -91.000 HIS 52 0.900 34.468 49.946 20.805 -99.200 -91.000 TYR 57 0.840 20.888 49.523 25.549 -99.200 -91.000 TRP 61 1.040 28.210 42.349 22.731 -99.200 -91.000 TRP6 61 1.020 30.066 42.385 24.201 -99.200 -91.000 TRP 103 1.040 29.641 40.536 -18.458 -99.200 -91.000 TRP6 103 1.020 31.303 40.898 -20.098 -99.200 -91.000 PHE 109 1.000 35.432 36.235 -10.047 -99.200 -91.000 PHE 117 1.000 39.252 36.921 -2.551 -99.200 -91.000 TYR 127 0.840 36.628 32.985 12.687 -99.200 -91.000 PHE 131 1.000 24.859 30.975 4.038 -99.200 -91.000 TYR 152 0.840 30.456 43.636 11.945 -99.200 -91.000 PHE 175 1.000 28.422 23.900 -0.929 -99.200 -91.000 HIS 180 0.900 34.065 39.063 4.036 -99.200 -91.000 TRP 196 1.040 35.592 48.078 9.410 -99.200 -91.000 TRP6 196 1.020 33.936 46.810 10.538 -99.200 -91.000 HIS 207 0.900 27.054 39.461 -6.583 -99.200 -91.000 PHE 217 1.000 40.686 41.451 -1.270 -99.200 -91.000 TYR 221 0.840 27.178 48.282 5.136 -99.200 -91.000 PHE 232 1.000 21.668 31.615 -1.906 -99.200 -91.000 TRP 246 1.040 12.386 30.005 -7.662 -99.200 -91.000 TRP6 246 1.020 13.680 31.151 -6.032 -99.200 -91.000 HIS 250 0.900 15.705 45.929 -1.595 -99.200 -91.000 TYR 265 0.840 0.046 36.509 5.950 -99.200 -91.000 PHE 270 1.000 7.839 50.543 0.706 -99.200 -91.000 TRP 289 1.040 -7.657 48.767 10.190 -99.200 -91.000 TRP6 289 1.020 -7.830 47.479 8.219 -99.200 -91.000 HIS 292 0.900 0.175 39.373 13.665 -99.200 -91.000 TRP 300 1.040 14.475 33.900 -1.777 -99.200 -91.000 TRP6 300 1.020 15.803 32.131 -0.932 -99.200 -91.000 PHE 303 1.000 1.568 33.212 -9.106 -99.200 -91.000 PHE 318 1.000 13.314 41.769 11.913 -99.200 -91.000 PHE 319 1.000 23.165 45.333 8.117 -99.200 -91.000 PHE 343 1.000 22.164 48.663 19.034 -99.200 -91.000 TYR 355 0.840 21.389 60.714 20.468 -99.200 -91.000 TRP 356 1.040 18.867 55.912 16.891 -99.200 -91.000 TRP6 356 1.020 19.475 53.796 17.753 -99.200 -91.000 TYR 369 0.840 24.553 62.082 23.946 -99.200 -91.000 TRP 372 1.040 30.074 58.215 12.540 -99.200 -91.000 TRP6 372 1.020 31.418 57.437 10.752 -99.200 -91.000 TRP 377 1.040 27.904 64.463 17.951 -99.200 -91.000 TRP6 377 1.020 25.707 64.621 18.823 -99.200 -91.000 HIS 379 0.900 21.782 66.006 21.969 -99.200 -91.000 HIS 387 0.900 27.763 56.636 7.832 -99.200 -91.000 PHE 392 1.000 17.419 47.897 14.040 -99.200 -91.000 TRP 406 1.040 8.971 34.118 12.411 -99.200 -91.000 TRP6 406 1.020 11.241 34.203 11.738 -99.200 -91.000 PHE 419 1.000 5.891 47.255 -7.882 -99.200 -91.000 PHE 434 1.000 -5.968 52.809 -14.570 -99.200 -91.000 TRP 436 1.040 1.308 40.782 -13.900 -99.200 -91.000 TRP6 436 1.020 1.554 40.231 -11.616 -99.200 -91.000 HIS 438 0.900 -1.098 51.318 -14.740 -99.200 -91.000 PHE 441 1.000 4.613 52.730 -17.109 -99.200 -91.000 HIS 456 0.900 24.680 55.478 -6.443 -99.200 -91.000 HIS 463 0.900 14.648 56.427 -14.153 -99.200 -91.000 PHE 466 1.000 9.042 45.099 -10.812 -99.200 -91.000 PHE 471 1.000 20.052 45.373 -3.555 -99.200 -91.000 PHE 472 1.000 17.220 44.744 -11.943 -99.200 -91.000 TYR 474 0.840 17.128 37.672 -14.333 -99.200 -91.000 TYR 479 0.840 13.169 41.909 -11.877 -99.200 -91.000 HIS 482 0.900 10.533 35.138 -13.893 -99.200 -91.000 TRP 483 1.040 8.708 40.787 -11.465 -99.200 -91.000 TRP6 483 1.020 7.016 40.929 -9.829 -99.200 -91.000 PHE 498 1.000 -2.990 48.058 -4.098 -99.200 -91.000 HIS 499 0.900 4.895 54.294 -6.985 -99.200 -91.000 TRP 502 1.040 5.672 55.052 3.291 -99.200 -91.000 TRP6 502 1.020 3.419 54.475 2.824 -99.200 -91.000 PHE 503 1.000 9.753 58.242 2.415 -99.200 -91.000 PHE 511 1.000 9.568 63.626 4.984 -99.200 -91.000 TRP 513 1.040 1.331 59.328 5.098 -99.200 -91.000 TRP6 513 1.020 -0.993 59.429 5.506 -99.200 -91.000 PHE 516 1.000 8.345 57.362 10.847 -99.200 -91.000 HIS 518 0.900 -0.749 58.926 12.097 -99.200 -91.000 TRP 525 1.040 -8.326 53.011 -0.800 -99.200 -91.000 TRP6 525 1.020 -6.900 52.649 -2.642 -99.200 -91.000 PHE 527 1.000 -7.810 43.291 4.871 -99.200 -91.000 TRP 543 1.040 -8.455 51.381 -10.359 -99.200 -91.000 TRP6 543 1.020 -10.637 52.091 -10.904 -99.200 -91.000 TYR 560 0.840 -8.367 62.817 -1.538 -99.200 -91.000 PHE 564 1.000 -4.543 60.424 -2.528 -99.200 -91.000 PHE 570 1.000 5.828 64.584 -11.138 -99.200 -91.000 TRP 571 1.040 1.812 62.535 -13.230 -99.200 -91.000 TRP6 571 1.020 3.069 60.603 -12.701 -99.200 -91.000 TYR 581 0.840 15.774 53.891 -16.318 -99.200 -91.000 TYR 582 0.840 10.880 52.515 -19.274 -99.200 -91.000 PHE 586 1.000 15.321 48.459 -18.389 -99.200 -91.000