============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 6 1.000 -24.287 48.473 91.334 -99.200 -91.000 TRP 13 1.040 -18.777 38.951 84.812 -99.200 -91.000 TRP6 13 1.020 -18.301 39.711 82.628 -99.200 -91.000 PHE 30 1.000 -24.222 23.244 76.204 -99.200 -91.000 PHE 58 1.000 -3.220 27.421 92.507 -99.200 -91.000 TYR 73 0.840 -4.958 37.141 92.576 -99.200 -91.000 TRP 83 1.040 -18.471 26.733 94.789 -99.200 -91.000 TRP6 83 1.020 -19.696 28.748 94.773 -99.200 -91.000 PHE 91 1.000 -23.701 23.744 91.133 -99.200 -91.000 TYR 112 0.840 -3.367 42.624 92.630 -99.200 -91.000 TRP 122 1.040 2.077 47.574 81.222 -99.200 -91.000 TRP6 122 1.020 -0.258 47.821 80.903 -99.200 -91.000 TRP 123 1.040 -1.708 42.728 79.942 -99.200 -91.000 TRP6 123 1.020 -2.317 40.562 80.673 -99.200 -91.000 TRP 125 1.040 2.415 44.017 88.996 -99.200 -91.000 TRP6 125 1.020 2.388 43.171 91.187 -99.200 -91.000 HIS 141 0.900 -21.636 40.316 95.931 -99.200 -91.000 TYR 152 0.840 -10.018 39.429 98.421 -99.200 -91.000 HIS 158 0.900 -1.470 50.311 95.479 -99.200 -91.000 PHE 159 1.000 -1.131 46.664 92.515 -99.200 -91.000 TRP 164 1.040 -11.519 56.806 81.178 -99.200 -91.000 TRP6 164 1.020 -12.299 58.872 80.411 -99.200 -91.000 PHE 167 1.000 2.981 52.252 80.689 -99.200 -91.000 HIS 203 0.900 -13.383 57.665 84.454 -99.200 -91.000 TRP 212 1.040 -16.845 53.307 69.702 -99.200 -91.000 TRP6 212 1.020 -17.374 52.150 71.683 -99.200 -91.000 TYR 214 0.840 -13.642 54.863 61.306 -99.200 -91.000 PHE 222 1.000 -4.670 53.661 61.391 -99.200 -91.000 PHE 227 1.000 -6.753 47.318 66.934 -99.200 -91.000 HIS 230 0.900 2.130 46.637 71.953 -99.200 -91.000 TYR 235 0.840 0.125 43.059 67.576 -99.200 -91.000 TYR 239 0.840 -1.621 43.534 71.816 -99.200 -91.000 PHE 251 1.000 -20.426 47.512 72.994 -99.200 -91.000 PHE 259 1.000 -24.561 51.192 86.215 -99.200 -91.000 PHE 269 1.000 -16.891 46.318 68.666 -99.200 -91.000 PHE 270 1.000 -22.541 47.522 67.445 -99.200 -91.000 PHE 277 1.000 -12.035 42.701 64.784 -99.200 -91.000 TYR 303 0.840 -6.997 27.155 62.267 -99.200 -91.000 TRP 328 1.040 -22.057 41.122 61.855 -99.200 -91.000 TRP6 328 1.020 -22.096 42.353 63.866 -99.200 -91.000 TRP 335 1.040 -14.826 33.121 58.888 -99.200 -91.000 TRP6 335 1.020 -15.702 35.040 59.913 -99.200 -91.000 TYR 341 0.840 -5.149 22.230 61.814 -99.200 -91.000 HIS 373 0.900 -7.383 41.237 44.376 -99.200 -91.000 PHE 376 1.000 -7.716 45.169 55.765 -99.200 -91.000 HIS 384 0.900 -4.014 40.340 47.481 -99.200 -91.000 TRP 389 1.040 -6.380 31.028 45.279 -99.200 -91.000 TRP6 389 1.020 -5.735 33.298 45.339 -99.200 -91.000 TRP 402 1.040 12.595 45.424 58.841 -99.200 -91.000 TRP6 402 1.020 13.839 47.171 59.861 -99.200 -91.000 TYR 403 0.840 11.572 41.242 64.926 -99.200 -91.000 TYR 414 0.840 15.844 37.428 62.742 -99.200 -91.000 HIS 415 0.900 15.348 37.545 57.689 -99.200 -91.000 TYR 422 0.840 2.039 34.529 56.586 -99.200 -91.000 PHE 423 1.000 0.473 32.162 47.401 -99.200 -91.000 TYR 424 0.840 -3.390 31.595 56.239 -99.200 -91.000 TYR 431 0.840 1.214 29.643 56.100 -99.200 -91.000 PHE 435 1.000 5.424 28.273 58.518 -99.200 -91.000 TRP 436 1.040 4.380 30.893 62.681 -99.200 -91.000 TRP6 436 1.020 5.781 32.235 61.316 -99.200 -91.000 TYR 441 0.840 11.115 31.700 62.987 -99.200 -91.000 TRP 462 1.040 8.376 45.810 73.983 -99.200 -91.000 TRP6 462 1.020 6.645 44.180 74.165 -99.200 -91.000 TRP 471 1.040 6.497 53.321 46.618 -99.200 -91.000 TRP6 471 1.020 5.115 51.524 45.932 -99.200 -91.000 HIS 486 0.900 13.278 50.732 49.164 -99.200 -91.000 TRP 501 1.040 4.185 39.802 46.345 -99.200 -91.000 TRP6 501 1.020 5.181 41.532 47.643 -99.200 -91.000 PHE 502 1.000 2.683 43.706 39.502 -99.200 -91.000 HIS 529 0.900 10.768 26.906 54.795 -99.200 -91.000 HIS 533 0.900 1.023 19.783 57.424 -99.200 -91.000 TRP 561 1.040 6.081 22.956 33.775 -99.200 -91.000 TRP6 561 1.020 5.379 20.966 34.819 -99.200 -91.000 HIS 563 0.900 1.014 19.844 40.976 -99.200 -91.000 PHE 567 1.000 0.751 25.973 47.001 -99.200 -91.000 TYR 570 0.840 5.392 26.484 44.196 -99.200 -91.000 HIS 579 0.900 19.649 27.307 43.249 -99.200 -91.000 TRP 589 1.040 5.382 25.057 69.289 -99.200 -91.000 TRP6 589 1.020 4.729 26.953 68.006 -99.200 -91.000 PHE 605 1.000 8.868 23.517 57.032 -99.200 -91.000 TYR 609 0.840 17.385 28.077 47.588 -99.200 -91.000 HIS 612 0.900 17.805 37.473 43.859 -99.200 -91.000 TYR 621 0.840 11.515 38.422 43.240 -99.200 -91.000 TYR 623 0.840 8.197 33.964 42.892 -99.200 -91.000 TYR 643 0.840 -0.791 33.826 34.023 -99.200 -91.000 PHE 657 1.000 -2.473 39.302 36.209 -99.200 -91.000 PHE 667 1.000 4.325 53.437 36.696 -99.200 -91.000 TRP 668 1.040 9.560 50.199 42.356 -99.200 -91.000 TRP6 668 1.020 8.764 49.989 44.589 -99.200 -91.000 PHE 686 1.000 -3.411 49.918 31.767 -99.200 -91.000 HIS 689 0.900 -13.906 46.316 30.888 -99.200 -91.000 TRP 716 1.040 -8.004 56.888 27.349 -99.200 -91.000 TRP6 716 1.020 -9.768 55.403 26.897 -99.200 -91.000