============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 5 1.000 11.776 16.084 -3.390 -99.200 -91.000 TYR 31 0.840 17.592 35.116 12.422 -99.200 -91.000 HIS 32 0.900 20.657 39.542 12.344 -99.200 -91.000 HIS 45 0.900 -1.897 24.260 -7.960 -99.200 -91.000 PHE 48 1.000 5.439 22.267 -6.961 -99.200 -91.000 PHE 49 1.000 15.749 21.800 -3.036 -99.200 -91.000 PHE 61 1.000 10.022 31.654 -4.539 -99.200 -91.000 TRP 64 1.040 3.580 32.938 -3.984 -99.200 -91.000 TRP6 64 1.020 4.843 31.674 -2.432 -99.200 -91.000 PHE 75 1.000 9.747 25.403 13.772 -99.200 -91.000 TRP 86 1.040 20.756 40.703 7.324 -99.200 -91.000 TRP6 86 1.020 22.559 42.201 7.654 -99.200 -91.000 PHE 96 1.000 0.293 27.302 11.905 -99.200 -91.000 TYR 103 0.840 6.804 30.818 23.519 -99.200 -91.000 TYR 123 0.840 3.608 14.683 9.768 -99.200 -91.000 TYR 133 0.840 20.263 21.102 8.076 -99.200 -91.000 HIS 150 0.900 15.300 18.205 7.393 -99.200 -91.000 TRP 159 1.040 -0.585 21.090 2.568 -99.200 -91.000 TRP6 159 1.020 -1.198 23.229 1.767 -99.200 -91.000 PHE 165 1.000 1.026 22.223 16.305 -99.200 -91.000 PHE 194 1.000 17.763 44.506 7.172 -99.200 -91.000 TYR 223 0.840 48.819 37.995 40.645 -99.200 -91.000 PHE 230 1.000 45.632 34.071 43.615 -99.200 -91.000 PHE 243 1.000 37.134 30.562 51.172 -99.200 -91.000 TYR 258 0.840 37.745 25.669 50.232 -99.200 -91.000 TYR 271 0.840 36.433 37.623 59.245 -99.200 -91.000 HIS 272 0.900 44.297 39.526 53.531 -99.200 -91.000 HIS 280 0.900 38.399 48.097 41.517 -99.200 -91.000 TYR 281 0.840 41.085 40.025 38.305 -99.200 -91.000 TYR 291 0.840 28.157 43.464 30.174 -99.200 -91.000 HIS 307 0.900 22.597 44.249 12.199 -99.200 -91.000 PHE 310 1.000 15.224 41.690 20.536 -99.200 -91.000 PHE 344 1.000 25.305 49.097 23.300 -99.200 -91.000 TRP 351 1.040 18.190 60.085 12.676 -99.200 -91.000 TRP6 351 1.020 16.848 58.158 12.386 -99.200 -91.000 PHE 354 1.000 11.122 58.824 23.770 -99.200 -91.000 TYR 358 0.840 4.510 49.542 29.996 -99.200 -91.000 HIS 368 0.900 -6.676 44.236 35.931 -99.200 -91.000 PHE 379 1.000 1.280 50.155 41.993 -99.200 -91.000 HIS 386 0.900 10.133 49.516 45.661 -99.200 -91.000 PHE 394 1.000 9.658 47.054 57.755 -99.200 -91.000 PHE 414 1.000 14.623 41.049 42.709 -99.200 -91.000 TYR 418 0.840 12.328 39.770 38.743 -99.200 -91.000 TYR 423 0.840 17.918 29.053 51.088 -99.200 -91.000 PHE 439 1.000 11.386 41.656 57.188 -99.200 -91.000 TYR 443 0.840 3.062 42.433 50.087 -99.200 -91.000 PHE 444 1.000 1.234 36.644 51.469 -99.200 -91.000 PHE 447 1.000 0.122 45.872 50.316 -99.200 -91.000 TYR 453 0.840 -2.744 36.158 42.030 -99.200 -91.000 TYR 466 0.840 -4.973 25.696 31.852 -99.200 -91.000 HIS 472 0.900 -7.653 34.904 26.768 -99.200 -91.000 TYR 476 0.840 -0.705 22.928 29.678 -99.200 -91.000 PHE 485 1.000 7.778 22.890 51.746 -99.200 -91.000 PHE 490 1.000 10.503 26.768 40.148 -99.200 -91.000 HIS 527 0.900 14.701 53.057 13.032 -99.200 -91.000 HIS 533 0.900 13.559 41.154 29.973 -99.200 -91.000 TYR 570 0.840 8.388 61.091 28.661 -99.200 -91.000 HIS 571 0.900 14.326 59.571 31.870 -99.200 -91.000 TYR 572 0.840 14.838 64.208 24.525 -99.200 -91.000 TRP 576 1.040 20.257 52.267 26.301 -99.200 -91.000 TRP6 576 1.020 20.763 49.972 26.067 -99.200 -91.000 TYR 577 0.840 26.257 57.675 31.077 -99.200 -91.000