============================================================================= 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. HIS 3 0.900 42.942 21.036 63.361 -99.200 -91.000 PHE 8 1.000 28.533 19.033 66.324 -99.200 -91.000 PHE 27 1.000 21.524 7.708 68.105 -99.200 -91.000 TYR 39 0.840 21.225 27.216 67.749 -99.200 -91.000 HIS 41 0.900 14.951 21.480 72.839 -99.200 -91.000 TYR 50 0.840 2.781 19.216 73.285 -99.200 -91.000 HIS 56 0.900 10.492 28.026 66.462 -99.200 -91.000 TYR 69 0.840 -12.282 21.447 67.890 -99.200 -91.000 TRP 73 1.040 -1.446 23.019 68.961 -99.200 -91.000 TRP6 73 1.020 -0.797 25.281 68.745 -99.200 -91.000 TRP 113 1.040 18.414 -8.095 52.295 -99.200 -91.000 TRP6 113 1.020 19.838 -8.368 50.424 -99.200 -91.000 PHE 119 1.000 21.001 2.542 55.331 -99.200 -91.000 PHE 123 1.000 24.147 7.161 57.129 -99.200 -91.000 PHE 127 1.000 20.111 10.115 57.196 -99.200 -91.000 TYR 137 0.840 13.848 20.248 67.995 -99.200 -91.000 PHE 141 1.000 11.430 6.426 70.912 -99.200 -91.000 TYR 162 0.840 3.738 16.503 62.136 -99.200 -91.000 PHE 186 1.000 21.010 4.439 72.958 -99.200 -91.000 HIS 191 0.900 12.434 12.361 60.490 -99.200 -91.000 TRP 207 1.040 5.425 18.171 55.274 -99.200 -91.000 TRP6 207 1.020 4.641 17.794 57.476 -99.200 -91.000 HIS 218 0.900 12.620 -0.384 59.139 -99.200 -91.000 PHE 228 1.000 17.701 12.445 53.564 -99.200 -91.000 TYR 232 0.840 1.266 11.883 56.827 -99.200 -91.000 PHE 243 1.000 11.717 0.589 69.880 -99.200 -91.000 TRP 257 1.040 9.706 -10.287 73.186 -99.200 -91.000 TRP6 257 1.020 9.008 -8.193 72.337 -99.200 -91.000 HIS 261 0.900 -1.214 -3.201 61.822 -99.200 -91.000 TYR 276 0.840 -7.900 -6.655 79.646 -99.200 -91.000 PHE 281 1.000 -10.293 -6.385 62.909 -99.200 -91.000 TRP 300 1.040 -22.932 -7.729 76.476 -99.200 -91.000 TRP6 300 1.020 -21.153 -9.295 76.467 -99.200 -91.000 TRP 311 1.040 5.856 -4.268 71.352 -99.200 -91.000 TRP6 311 1.020 7.609 -3.058 72.380 -99.200 -91.000 PHE 314 1.000 1.761 -17.703 75.543 -99.200 -91.000 PHE 329 1.000 -6.097 5.782 71.591 -99.200 -91.000 PHE 330 1.000 -0.238 9.324 62.708 -99.200 -91.000 PHE 354 1.000 -7.813 17.162 65.125 -99.200 -91.000 TYR 366 0.840 -17.403 19.221 57.939 -99.200 -91.000 TRP 367 1.040 -13.459 13.712 59.842 -99.200 -91.000 TRP6 367 1.020 -12.284 14.586 61.700 -99.200 -91.000 TRP 383 1.040 -6.200 17.803 51.493 -99.200 -91.000 TRP6 383 1.020 -4.008 17.120 50.925 -99.200 -91.000 TRP 388 1.040 -13.754 20.870 49.638 -99.200 -91.000 TRP6 388 1.020 -15.609 19.901 50.744 -99.200 -91.000 HIS 398 0.900 -3.996 12.324 51.419 -99.200 -91.000 PHE 403 1.000 -8.173 10.224 65.474 -99.200 -91.000 TRP 417 1.040 -4.000 3.638 79.744 -99.200 -91.000 TRP6 417 1.020 -2.393 4.568 78.272 -99.200 -91.000 PHE 430 1.000 -5.111 -13.756 63.218 -99.200 -91.000 TYR 442 0.840 -13.401 -18.343 59.628 -99.200 -91.000 TRP 447 1.040 -0.884 -21.866 68.363 -99.200 -91.000 TRP6 447 1.020 -1.603 -19.763 69.181 -99.200 -91.000 HIS 449 0.900 -8.714 -23.735 61.038 -99.200 -91.000 PHE 452 1.000 -5.016 -22.188 56.227 -99.200 -91.000 HIS 469 0.900 -3.319 -13.844 49.505 -99.200 -91.000 PHE 472 1.000 -0.426 -14.554 61.655 -99.200 -91.000 PHE 477 1.000 2.722 -2.116 59.203 -99.200 -91.000 PHE 478 1.000 4.819 -10.514 57.997 -99.200 -91.000 TYR 480 0.840 10.711 -12.717 62.315 -99.200 -91.000 PHE 482 1.000 3.794 -14.930 56.539 -99.200 -91.000 TYR 485 0.840 4.478 -13.199 62.107 -99.200 -91.000 HIS 488 0.900 8.601 -16.344 67.882 -99.200 -91.000 TRP 489 1.040 2.326 -15.507 65.376 -99.200 -91.000 TRP6 489 1.020 0.248 -15.103 66.427 -99.200 -91.000 HIS 494 0.900 5.301 -28.155 69.434 -99.200 -91.000 PHE 504 1.000 -13.304 -16.458 68.905 -99.200 -91.000 HIS 505 0.900 -11.232 -13.968 58.839 -99.200 -91.000 TRP 508 1.040 -16.296 -5.850 61.704 -99.200 -91.000 TRP6 508 1.020 -17.032 -7.478 63.253 -99.200 -91.000 PHE 509 1.000 -15.856 -3.906 56.671 -99.200 -91.000 PHE 517 1.000 -20.984 -2.688 53.293 -99.200 -91.000 TRP 519 1.040 -22.662 -7.285 61.587 -99.200 -91.000 TRP6 519 1.020 -24.221 -8.520 62.862 -99.200 -91.000 PHE 522 1.000 -20.331 2.038 61.514 -99.200 -91.000 TRP 531 1.040 -20.844 -17.666 68.878 -99.200 -91.000 TRP6 531 1.020 -18.914 -18.165 67.593 -99.200 -91.000 PHE 533 1.000 -17.129 -12.551 78.316 -99.200 -91.000 TYR 549 0.840 -15.723 -26.014 66.388 -99.200 -91.000 PHE 570 1.000 -23.026 -16.313 61.005 -99.200 -91.000 PHE 576 1.000 -15.502 -16.934 48.689 -99.200 -91.000 TRP 577 1.040 -15.368 -20.843 51.944 -99.200 -91.000 TRP6 577 1.020 -13.520 -20.000 53.154 -99.200 -91.000 TYR 587 0.840 0.237 -14.560 50.070 -99.200 -91.000 TYR 598 0.840 4.604 -32.006 57.320 -99.200 -91.000