============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. HIS 23 0.900 -2.261 94.687 46.417 -99.200 -91.000 PHE 27 1.000 -8.003 81.996 41.523 -99.200 -91.000 PHE 32 1.000 -9.092 67.238 47.053 -99.200 -91.000 PHE 42 1.000 -14.157 54.908 59.129 -99.200 -91.000 TRP 51 1.040 -18.735 74.711 40.646 -99.200 -91.000 TRP6 51 1.020 -16.738 73.568 41.180 -99.200 -91.000 TRP 55 1.040 -16.393 76.729 45.575 -99.200 -91.000 TRP6 55 1.020 -17.840 74.948 46.154 -99.200 -91.000 TYR 60 0.840 -6.378 79.805 54.182 -99.200 -91.000 TYR 67 0.840 -4.413 64.796 70.495 -99.200 -91.000 PHE 72 1.000 3.664 72.260 76.516 -99.200 -91.000 PHE 75 1.000 4.955 77.433 73.698 -99.200 -91.000 TRP 81 1.040 3.492 73.404 64.849 -99.200 -91.000 TRP6 81 1.020 4.397 73.502 62.663 -99.200 -91.000 TYR 93 0.840 -13.918 71.900 50.573 -99.200 -91.000 TRP 97 1.040 -1.745 81.926 48.248 -99.200 -91.000 TRP6 97 1.020 -2.044 79.943 49.507 -99.200 -91.000 TRP 111 1.040 2.645 72.384 52.499 -99.200 -91.000 TRP6 111 1.020 4.879 71.868 53.068 -99.200 -91.000 TYR 113 0.840 -2.627 68.539 55.689 -99.200 -91.000 PHE 117 1.000 1.206 59.536 56.905 -99.200 -91.000 TYR 118 0.840 -0.574 63.193 65.400 -99.200 -91.000 TYR 127 0.840 1.671 73.884 56.829 -99.200 -91.000 TYR 131 0.840 4.099 85.897 53.254 -99.200 -91.000 TYR 134 0.840 5.470 89.764 45.352 -99.200 -91.000 TYR 145 0.840 -2.737 64.329 54.202 -99.200 -91.000 PHE 150 1.000 -12.541 60.970 61.601 -99.200 -91.000 PHE 152 1.000 -3.685 57.906 56.086 -99.200 -91.000 HIS 156 0.900 -5.412 43.918 51.991 -99.200 -91.000 TRP 176 1.040 -9.799 69.918 40.493 -99.200 -91.000 TRP6 176 1.020 -8.933 72.120 40.465 -99.200 -91.000 HIS 178 0.900 -2.298 65.370 34.198 -99.200 -91.000 PHE 183 1.000 -8.778 74.874 31.960 -99.200 -91.000 PHE 184 1.000 -7.157 77.848 38.850 -99.200 -91.000 PHE 194 1.000 6.352 72.627 48.518 -99.200 -91.000 HIS 205 0.900 1.017 60.581 46.536 -99.200 -91.000 PHE 215 1.000 5.271 62.774 41.569 -99.200 -91.000 TRP 229 1.040 7.980 58.206 61.644 -99.200 -91.000 TRP6 229 1.020 6.815 59.549 60.079 -99.200 -91.000 HIS 260 0.900 -24.471 50.196 60.811 -99.200 -91.000 TRP 275 1.040 -3.582 60.075 70.462 -99.200 -91.000 TRP6 275 1.020 -1.600 60.195 69.179 -99.200 -91.000 PHE 280 1.000 5.202 46.969 70.515 -99.200 -91.000 PHE 284 1.000 9.112 60.830 65.089 -99.200 -91.000 PHE 286 1.000 3.358 59.908 64.763 -99.200 -91.000 PHE 288 1.000 -6.599 54.356 63.664 -99.200 -91.000 PHE 296 1.000 -0.731 54.970 47.431 -99.200 -91.000 PHE 297 1.000 2.542 52.373 49.938 -99.200 -91.000 PHE 310 1.000 13.169 54.017 42.789 -99.200 -91.000 PHE 326 1.000 5.912 68.279 69.123 -99.200 -91.000 PHE 327 1.000 7.599 63.711 67.193 -99.200 -91.000 TYR 330 0.840 3.910 67.977 72.904 -99.200 -91.000 PHE 335 1.000 13.767 64.495 77.373 -99.200 -91.000 PHE 348 1.000 20.736 57.486 77.256 -99.200 -91.000 HIS 358 0.900 12.353 47.863 66.460 -99.200 -91.000 TYR 371 0.840 22.758 57.168 69.449 -99.200 -91.000 TRP 374 1.040 29.544 53.360 78.738 -99.200 -91.000 TRP6 374 1.020 28.213 53.278 80.692 -99.200 -91.000 HIS 394 0.900 14.222 53.759 65.244 -99.200 -91.000 HIS 402 0.900 17.689 51.558 53.423 -99.200 -91.000 PHE 403 1.000 13.300 57.804 49.090 -99.200 -91.000 TYR 407 0.840 14.572 58.537 43.457 -99.200 -91.000 PHE 410 1.000 17.605 50.943 40.378 -99.200 -91.000 TYR 415 0.840 20.613 68.841 42.931 -99.200 -91.000 TYR 417 0.840 16.951 70.100 53.397 -99.200 -91.000 PHE 418 1.000 22.531 68.435 59.949 -99.200 -91.000 PHE 419 1.000 16.569 74.988 58.642 -99.200 -91.000 HIS 421 0.900 19.351 80.323 61.828 -99.200 -91.000 TRP 428 1.040 8.284 75.025 70.233 -99.200 -91.000 TRP6 428 1.020 6.920 73.707 71.648 -99.200 -91.000 TRP 431 1.040 14.679 71.329 76.588 -99.200 -91.000 TRP6 431 1.020 13.863 69.416 75.452 -99.200 -91.000 HIS 436 0.900 9.373 66.392 62.589 -99.200 -91.000 TYR 438 0.840 9.215 75.262 65.031 -99.200 -91.000 PHE 442 1.000 14.355 80.372 58.626 -99.200 -91.000 PHE 444 1.000 4.822 76.891 52.628 -99.200 -91.000 TYR 454 0.840 11.214 84.536 61.264 -99.200 -91.000 HIS 467 0.900 16.227 81.769 42.748 -99.200 -91.000 TYR 468 0.840 19.975 76.995 47.721 -99.200 -91.000 TRP 469 1.040 12.200 73.808 49.177 -99.200 -91.000 TRP6 469 1.020 14.379 73.542 50.061 -99.200 -91.000 PHE 472 1.000 14.432 69.464 42.739 -99.200 -91.000 HIS 482 0.900 25.071 79.563 31.985 -99.200 -91.000 TRP 488 1.040 22.412 71.205 47.414 -99.200 -91.000 TRP6 488 1.020 20.283 71.859 48.210 -99.200 -91.000 PHE 491 1.000 23.627 61.045 48.300 -99.200 -91.000 PHE 498 1.000 25.898 66.490 54.655 -99.200 -91.000 HIS 509 0.900 29.886 69.761 56.231 -99.200 -91.000 PHE 519 1.000 23.166 50.928 66.837 -99.200 -91.000 TRP 520 1.040 20.013 54.430 64.782 -99.200 -91.000 TRP6 520 1.020 18.552 53.551 66.422 -99.200 -91.000 PHE 523 1.000 25.664 45.442 65.603 -99.200 -91.000