============================================================================= 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 9 0.900 43.376 -43.089 50.185 -99.200 -91.000 PHE 16 1.000 40.182 -64.334 59.103 -99.200 -91.000 PHE 22 1.000 39.566 -75.154 48.804 -99.200 -91.000 PHE 29 1.000 39.601 -57.570 54.145 -99.200 -91.000 PHE 34 1.000 36.391 -47.640 42.564 -99.200 -91.000 PHE 44 1.000 26.031 -35.944 34.255 -99.200 -91.000 TRP 53 1.040 39.428 -45.380 56.630 -99.200 -91.000 TRP6 53 1.020 39.470 -45.750 54.295 -99.200 -91.000 PHE 55 1.000 39.268 -42.760 65.326 -99.200 -91.000 TYR 62 0.840 27.323 -58.704 50.269 -99.200 -91.000 PHE 80 1.000 24.208 -62.772 33.751 -99.200 -91.000 TYR 97 0.840 31.212 -47.595 48.458 -99.200 -91.000 TYR 101 0.840 34.550 -61.894 47.498 -99.200 -91.000 TRP 117 1.040 32.987 -60.007 37.492 -99.200 -91.000 TRP6 117 1.020 33.086 -61.352 35.544 -99.200 -91.000 HIS 119 0.900 28.645 -54.468 37.087 -99.200 -91.000 TYR 131 0.840 28.820 -60.970 38.730 -99.200 -91.000 HIS 139 0.900 37.244 -75.042 44.717 -99.200 -91.000 TYR 149 0.840 31.009 -50.652 35.338 -99.200 -91.000 TRP 154 1.040 23.465 -40.897 38.115 -99.200 -91.000 TRP6 154 1.020 21.522 -42.100 37.495 -99.200 -91.000 PHE 156 1.000 29.466 -45.863 30.605 -99.200 -91.000 PHE 157 1.000 24.517 -35.825 29.255 -99.200 -91.000 HIS 163 0.900 31.620 -26.943 27.576 -99.200 -91.000 TRP 168 1.040 30.983 -38.988 32.737 -99.200 -91.000 TRP6 168 1.020 32.733 -37.434 32.351 -99.200 -91.000 HIS 170 0.900 34.207 -47.844 29.485 -99.200 -91.000 TRP 179 1.040 41.882 -48.587 46.709 -99.200 -91.000 TRP6 179 1.020 41.888 -50.833 47.447 -99.200 -91.000 PHE 187 1.000 43.017 -55.442 51.197 -99.200 -91.000 PHE 197 1.000 37.741 -62.418 36.370 -99.200 -91.000 PHE 219 1.000 45.063 -53.965 31.205 -99.200 -91.000 HIS 220 0.900 50.674 -56.472 35.580 -99.200 -91.000 HIS 263 0.900 24.594 -24.999 36.158 -99.200 -91.000 PHE 282 1.000 18.619 -44.741 28.016 -99.200 -91.000 PHE 320 1.000 46.283 -53.695 20.021 -99.200 -91.000 HIS 321 0.900 47.362 -50.660 27.542 -99.200 -91.000 TYR 325 0.840 41.679 -59.197 24.924 -99.200 -91.000 PHE 334 1.000 19.390 -61.515 20.487 -99.200 -91.000 TRP 336 1.040 14.981 -67.480 27.801 -99.200 -91.000 TRP6 336 1.020 15.559 -66.853 30.010 -99.200 -91.000 TYR 344 0.840 14.601 -59.787 18.863 -99.200 -91.000 TRP 361 1.040 13.844 -51.246 9.264 -99.200 -91.000 TRP6 361 1.020 15.861 -50.116 8.778 -99.200 -91.000 TYR 364 0.840 20.678 -49.334 11.797 -99.200 -91.000 TYR 381 0.840 24.004 -65.975 9.545 -99.200 -91.000 PHE 395 1.000 16.019 -62.981 13.181 -99.200 -91.000 PHE 404 1.000 27.097 -60.600 22.462 -99.200 -91.000 HIS 415 0.900 45.865 -58.447 22.327 -99.200 -91.000 TYR 423 0.840 46.593 -68.730 25.165 -99.200 -91.000 TYR 425 0.840 35.825 -68.497 26.504 -99.200 -91.000 PHE 427 1.000 30.465 -72.601 29.302 -99.200 -91.000 TYR 429 0.840 27.470 -78.195 31.363 -99.200 -91.000 PHE 433 1.000 24.515 -74.002 39.673 -99.200 -91.000 HIS 446 0.900 25.514 -62.239 27.045 -99.200 -91.000 PHE 451 1.000 24.908 -69.459 36.797 -99.200 -91.000 PHE 454 1.000 32.995 -64.575 39.105 -99.200 -91.000 PHE 458 1.000 33.425 -76.484 43.315 -99.200 -91.000 PHE 477 1.000 41.800 -75.078 30.456 -99.200 -91.000 TRP 478 1.040 38.313 -67.460 33.185 -99.200 -91.000 TRP6 478 1.020 37.909 -68.897 31.346 -99.200 -91.000 PHE 481 1.000 45.111 -65.297 29.916 -99.200 -91.000 HIS 494 0.900 48.052 -77.746 23.775 -99.200 -91.000 TRP 495 1.040 42.659 -72.336 25.111 -99.200 -91.000 TRP6 495 1.020 41.302 -71.434 26.830 -99.200 -91.000 TYR 498 0.840 42.471 -66.707 16.997 -99.200 -91.000 TYR 504 0.840 37.449 -72.766 18.236 -99.200 -91.000 PHE 524 1.000 26.892 -62.894 4.825 -99.200 -91.000 TRP 525 1.040 27.866 -61.605 9.605 -99.200 -91.000 TRP6 525 1.020 25.876 -60.419 9.150 -99.200 -91.000 PHE 529 1.000 28.048 -55.447 9.371 -99.200 -91.000