============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. HIS 10 0.900 42.712 -23.117 26.369 -99.200 -91.000 PHE 17 1.000 39.074 -20.103 3.532 -99.200 -91.000 PHE 23 1.000 38.138 -6.458 -0.868 -99.200 -91.000 PHE 30 1.000 38.752 -19.494 12.017 -99.200 -91.000 PHE 35 1.000 36.081 -14.263 26.511 -99.200 -91.000 PHE 45 1.000 26.095 -12.920 41.067 -99.200 -91.000 TRP 54 1.040 38.665 -27.505 21.371 -99.200 -91.000 TRP6 54 1.020 38.784 -25.302 22.234 -99.200 -91.000 PHE 56 1.000 38.264 -36.439 19.317 -99.200 -91.000 TYR 63 0.840 26.358 -15.404 13.291 -99.200 -91.000 PHE 81 1.000 23.544 0.897 18.123 -99.200 -91.000 TYR 98 0.840 30.803 -19.378 23.765 -99.200 -91.000 TYR 102 0.840 33.797 -11.396 11.765 -99.200 -91.000 TRP 118 1.040 32.433 -3.740 18.414 -99.200 -91.000 TRP6 118 1.020 32.520 -1.381 18.230 -99.200 -91.000 HIS 120 0.900 28.286 -6.126 23.517 -99.200 -91.000 TYR 132 0.840 28.180 -4.167 17.059 -99.200 -91.000 HIS 140 0.900 36.323 -2.544 1.705 -99.200 -91.000 TYR 150 0.840 30.664 -6.344 27.611 -99.200 -91.000 TRP 155 1.040 23.260 -13.629 34.950 -99.200 -91.000 TRP6 155 1.020 21.318 -12.454 34.282 -99.200 -91.000 PHE 157 1.000 29.387 -4.729 34.242 -99.200 -91.000 PHE 158 1.000 24.771 -8.638 43.762 -99.200 -91.000 HIS 164 0.900 31.820 -11.477 52.053 -99.200 -91.000 TRP 169 1.040 31.045 -9.984 39.081 -99.200 -91.000 TRP6 169 1.020 32.885 -10.533 40.456 -99.200 -91.000 HIS 171 0.900 34.062 -2.823 32.897 -99.200 -91.000 TRP 180 1.040 41.442 -17.281 23.516 -99.200 -91.000 TRP6 180 1.020 41.379 -16.803 21.202 -99.200 -91.000 PHE 188 1.000 42.178 -17.964 15.229 -99.200 -91.000 PHE 198 1.000 37.140 -1.485 16.758 -99.200 -91.000 PHE 220 1.000 44.794 -1.213 26.352 -99.200 -91.000 HIS 221 0.900 50.286 -3.836 21.845 -99.200 -91.000 HIS 264 0.900 24.765 -19.982 49.664 -99.200 -91.000 PHE 283 1.000 18.593 -2.907 36.771 -99.200 -91.000 PHE 321 1.000 48.327 2.199 34.131 -99.200 -91.000 HIS 322 0.900 51.474 0.625 28.667 -99.200 -91.000 TYR 326 0.840 41.315 6.873 25.009 -99.200 -91.000 PHE 335 1.000 19.193 11.884 25.981 -99.200 -91.000 TRP 337 1.040 14.277 8.663 17.202 -99.200 -91.000 TRP6 337 1.020 14.660 6.392 16.652 -99.200 -91.000 TYR 345 0.840 14.954 11.295 28.979 -99.200 -91.000 TRP 362 1.040 14.243 16.598 40.680 -99.200 -91.000 TRP6 362 1.020 16.349 16.403 41.739 -99.200 -91.000 TYR 365 0.840 20.876 13.420 40.921 -99.200 -91.000 TYR 382 0.840 23.826 23.465 27.366 -99.200 -91.000 PHE 396 1.000 15.860 18.729 28.426 -99.200 -91.000 PHE 405 1.000 26.781 9.721 25.501 -99.200 -91.000 HIS 416 0.900 45.883 9.349 25.944 -99.200 -91.000 TYR 424 0.840 45.980 11.428 16.353 -99.200 -91.000 TYR 426 0.840 35.121 10.034 16.283 -99.200 -91.000 PHE 428 1.000 29.729 9.625 11.671 -99.200 -91.000 TYR 430 0.840 26.271 10.418 6.028 -99.200 -91.000 PHE 434 1.000 23.546 1.473 5.800 -99.200 -91.000 HIS 447 0.900 25.046 6.487 21.891 -99.200 -91.000 PHE 452 1.000 24.117 1.785 10.967 -99.200 -91.000 PHE 455 1.000 32.286 -2.906 13.737 -99.200 -91.000 PHE 459 1.000 32.509 -0.371 1.397 -99.200 -91.000 PHE 478 1.000 40.803 9.916 8.466 -99.200 -91.000 TRP 479 1.040 37.580 3.730 13.832 -99.200 -91.000 TRP6 479 1.020 37.173 6.036 13.470 -99.200 -91.000 PHE 482 1.000 44.513 5.499 17.224 -99.200 -91.000 HIS 495 0.900 47.097 17.117 9.113 -99.200 -91.000 TRP 496 1.040 41.899 13.139 13.493 -99.200 -91.000 TRP6 496 1.020 40.493 11.238 13.383 -99.200 -91.000 TYR 499 0.840 42.035 17.481 22.256 -99.200 -91.000 TYR 505 0.840 36.747 19.438 16.586 -99.200 -91.000 PHE 525 1.000 26.920 26.238 32.228 -99.200 -91.000 TRP 526 1.040 27.813 21.416 31.076 -99.200 -91.000 TRP6 526 1.020 25.851 21.211 32.383 -99.200 -91.000 PHE 530 1.000 28.148 19.199 36.886 -99.200 -91.000