============================================================================= 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. TYR 1 0.840 1.280 18.952 64.840 -99.200 -91.000 HIS 14 0.900 13.402 27.735 48.829 -99.200 -91.000 PHE 16 1.000 15.583 27.356 43.706 -99.200 -91.000 TRP 18 1.040 19.444 33.729 48.000 -99.200 -91.000 TRP6 18 1.020 19.611 35.807 49.116 -99.200 -91.000 TRP 20 1.040 25.890 26.868 53.336 -99.200 -91.000 TRP6 20 1.020 23.617 26.557 52.721 -99.200 -91.000 TYR 30 0.840 15.035 43.013 53.538 -99.200 -91.000 PHE 36 1.000 11.115 38.938 55.315 -99.200 -91.000 TYR 51 0.840 30.495 19.443 35.794 -99.200 -91.000 PHE 54 1.000 28.253 24.579 33.829 -99.200 -91.000 TRP 57 1.040 15.824 23.592 38.882 -99.200 -91.000 TRP6 57 1.020 14.399 22.286 40.251 -99.200 -91.000 TRP 58 1.040 16.837 19.384 37.150 -99.200 -91.000 TRP6 58 1.020 18.334 17.710 36.403 -99.200 -91.000 TYR 61 0.840 15.648 19.572 45.620 -99.200 -91.000 TYR 66 0.840 22.510 11.502 54.548 -99.200 -91.000 PHE 78 1.000 23.833 24.522 57.597 -99.200 -91.000 TYR 93 0.840 12.095 27.183 60.037 -99.200 -91.000 HIS 100 0.900 15.026 11.495 46.411 -99.200 -91.000 TYR 117 0.840 33.630 5.356 44.023 -99.200 -91.000 PHE 118 1.000 28.324 9.951 42.650 -99.200 -91.000 PHE 125 1.000 24.617 6.370 46.599 -99.200 -91.000 TYR 130 0.840 22.218 5.691 53.250 -99.200 -91.000 TRP 133 1.040 23.256 -5.528 51.545 -99.200 -91.000 TRP6 133 1.020 22.465 -7.591 50.689 -99.200 -91.000 PHE 135 1.000 20.212 3.042 48.012 -99.200 -91.000 TYR 150 0.840 2.727 9.949 41.145 -99.200 -91.000 TYR 173 0.840 23.283 1.748 58.363 -99.200 -91.000 TYR 181 0.840 21.481 15.671 56.571 -99.200 -91.000 HIS 184 0.900 26.874 17.678 62.150 -99.200 -91.000 PHE 193 1.000 15.607 19.056 60.275 -99.200 -91.000 HIS 200 0.900 6.989 10.352 45.560 -99.200 -91.000 TRP 202 1.040 5.280 3.139 52.966 -99.200 -91.000 TRP6 202 1.020 3.078 2.557 52.328 -99.200 -91.000 HIS 214 0.900 20.176 15.027 69.490 -99.200 -91.000 TRP 220 1.040 21.216 30.577 69.477 -99.200 -91.000 TRP6 220 1.020 22.809 29.104 68.538 -99.200 -91.000 PHE 221 1.000 15.756 27.206 68.549 -99.200 -91.000 PHE 228 1.000 7.045 24.647 60.970 -99.200 -91.000 TYR 230 0.840 8.633 23.601 55.851 -99.200 -91.000 TYR 246 0.840 2.208 11.717 54.241 -99.200 -91.000 PHE 247 1.000 -3.981 16.867 58.316 -99.200 -91.000 PHE 255 1.000 2.965 21.855 46.548 -99.200 -91.000 TYR 257 0.840 -3.270 29.882 50.261 -99.200 -91.000 TRP 268 1.040 -6.844 31.730 33.523 -99.200 -91.000 TRP6 268 1.020 -5.031 30.212 33.519 -99.200 -91.000 TYR 275 0.840 -17.512 32.831 42.629 -99.200 -91.000 TRP 279 1.040 -7.952 31.631 50.657 -99.200 -91.000 TRP6 279 1.020 -7.840 30.551 48.557 -99.200 -91.000 TRP 283 1.040 -12.550 28.636 48.508 -99.200 -91.000 TRP6 283 1.020 -12.069 29.061 46.229 -99.200 -91.000 PHE 285 1.000 -7.585 25.828 49.731 -99.200 -91.000 PHE 294 1.000 3.553 26.260 48.565 -99.200 -91.000 HIS 298 0.900 12.006 23.954 45.210 -99.200 -91.000 HIS 304 0.900 11.258 20.485 36.805 -99.200 -91.000 PHE 314 1.000 10.918 35.564 38.555 -99.200 -91.000 TRP 315 1.040 9.344 34.188 35.123 -99.200 -91.000 TRP6 315 1.020 11.088 35.262 33.942 -99.200 -91.000 TYR 320 0.840 4.852 36.218 43.108 -99.200 -91.000 PHE 326 1.000 -7.318 36.537 49.657 -99.200 -91.000 HIS 330 0.900 -7.973 33.914 54.604 -99.200 -91.000 TYR 332 0.840 -5.650 27.500 55.069 -99.200 -91.000 PHE 334 1.000 4.924 29.849 59.728 -99.200 -91.000 TYR 341 0.840 17.787 30.392 39.921 -99.200 -91.000 TRP 343 1.040 14.135 29.965 34.068 -99.200 -91.000 TRP6 343 1.020 12.644 30.476 35.833 -99.200 -91.000 PHE 347 1.000 6.962 29.847 28.667 -99.200 -91.000 TRP 356 1.040 17.984 23.115 31.254 -99.200 -91.000 TRP6 356 1.020 20.163 24.023 31.453 -99.200 -91.000 TRP 381 1.040 21.591 36.147 43.266 -99.200 -91.000 TRP6 381 1.020 21.228 33.843 43.679 -99.200 -91.000 HIS 385 0.900 14.453 38.347 50.209 -99.200 -91.000 TRP 387 1.040 10.270 42.289 44.118 -99.200 -91.000 TRP6 387 1.020 8.751 41.249 42.629 -99.200 -91.000 PHE 396 1.000 -2.310 43.529 56.767 -99.200 -91.000 PHE 405 1.000 -12.044 37.022 56.173 -99.200 -91.000 TRP 408 1.040 -16.289 39.372 51.806 -99.200 -91.000 TRP6 408 1.020 -14.274 38.651 50.805 -99.200 -91.000 TYR 409 0.840 -17.624 46.000 48.939 -99.200 -91.000 PHE 418 1.000 -9.074 39.931 53.829 -99.200 -91.000 PHE 425 1.000 -10.934 47.287 55.298 -99.200 -91.000 PHE 428 1.000 -6.490 41.971 48.154 -99.200 -91.000 TRP 433 1.040 -15.917 48.135 37.673 -99.200 -91.000 TRP6 433 1.020 -16.482 45.971 36.905 -99.200 -91.000 PHE 435 1.000 -13.476 49.562 46.051 -99.200 -91.000 TYR 448 0.840 -4.943 53.599 60.448 -99.200 -91.000 TYR 467 0.840 -6.407 61.484 55.011 -99.200 -91.000 HIS 475 0.900 -13.946 57.226 48.691 -99.200 -91.000 PHE 476 1.000 -9.937 51.765 52.188 -99.200 -91.000 PHE 486 1.000 -1.751 44.582 46.711 -99.200 -91.000 HIS 490 0.900 0.778 47.649 59.149 -99.200 -91.000