============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 13 1.000 34.097 12.122 -3.623 -99.200 -91.000 HIS 15 0.900 30.296 7.969 -12.985 -99.200 -91.000 TRP 17 1.040 37.792 7.062 -4.871 -99.200 -91.000 TRP6 17 1.020 39.575 8.591 -4.632 -99.200 -91.000 TYR 20 0.840 42.347 9.112 -9.107 -99.200 -91.000 TYR 23 0.840 38.865 2.819 -16.784 -99.200 -91.000 PHE 25 1.000 45.912 5.318 -5.882 -99.200 -91.000 HIS 27 0.900 50.196 7.594 -13.807 -99.200 -91.000 HIS 37 0.900 48.360 6.817 -17.012 -99.200 -91.000 TRP 44 1.040 54.917 15.001 -5.755 -99.200 -91.000 TRP6 44 1.020 55.076 17.350 -5.964 -99.200 -91.000 HIS 70 0.900 49.014 8.528 -3.381 -99.200 -91.000 PHE 76 1.000 53.874 15.595 -1.011 -99.200 -91.000 PHE 86 1.000 47.384 29.977 -7.256 -99.200 -91.000 TYR 92 0.840 50.010 17.719 -4.992 -99.200 -91.000 TYR 100 0.840 47.324 17.229 12.099 -99.200 -91.000 PHE 133 1.000 63.755 26.405 -4.728 -99.200 -91.000 PHE 135 1.000 57.656 32.434 -0.067 -99.200 -91.000 TYR 143 0.840 62.679 34.426 -9.179 -99.200 -91.000 HIS 151 0.900 68.047 23.657 -4.096 -99.200 -91.000 TRP 171 1.040 53.333 28.654 2.254 -99.200 -91.000 TRP6 171 1.020 55.576 27.893 2.102 -99.200 -91.000 TYR 183 0.840 57.295 25.814 7.861 -99.200 -91.000 TYR 193 0.840 57.811 44.040 -0.123 -99.200 -91.000 PHE 205 1.000 39.461 53.956 -8.902 -99.200 -91.000 PHE 220 1.000 51.208 46.661 -5.879 -99.200 -91.000 TRP 227 1.040 37.875 42.665 -7.059 -99.200 -91.000 TRP6 227 1.020 36.785 41.857 -5.123 -99.200 -91.000 PHE 234 1.000 45.926 41.528 -2.283 -99.200 -91.000 TYR 235 0.840 41.735 42.821 -4.715 -99.200 -91.000 TYR 237 0.840 43.892 32.419 0.464 -99.200 -91.000 TYR 242 0.840 38.531 40.401 11.207 -99.200 -91.000 TYR 244 0.840 44.662 30.607 11.047 -99.200 -91.000 PHE 249 1.000 46.917 36.908 10.328 -99.200 -91.000 TYR 252 0.840 47.203 40.066 6.320 -99.200 -91.000 TRP 256 1.040 37.926 41.934 1.749 -99.200 -91.000 TRP6 256 1.020 35.708 42.539 2.313 -99.200 -91.000 HIS 266 0.900 35.804 54.811 -7.319 -99.200 -91.000 HIS 270 0.900 24.029 48.618 -12.227 -99.200 -91.000 PHE 279 1.000 27.497 40.304 -15.565 -99.200 -91.000 TYR 283 0.840 40.535 53.109 -14.123 -99.200 -91.000 TYR 288 0.840 35.926 52.583 -14.961 -99.200 -91.000 HIS 294 0.900 32.585 29.456 -13.678 -99.200 -91.000 PHE 298 1.000 37.131 36.157 -5.839 -99.200 -91.000 PHE 303 1.000 32.252 43.235 -2.471 -99.200 -91.000 PHE 315 1.000 31.750 46.083 2.954 -99.200 -91.000 PHE 318 1.000 29.065 45.440 -5.185 -99.200 -91.000 TYR 330 0.840 26.724 28.455 -13.862 -99.200 -91.000 TRP 342 1.040 29.802 37.463 -18.374 -99.200 -91.000 TRP6 342 1.020 30.697 35.939 -16.799 -99.200 -91.000 TRP 344 1.040 28.767 44.642 -18.688 -99.200 -91.000 TRP6 344 1.020 30.604 43.359 -17.912 -99.200 -91.000 PHE 356 1.000 22.727 34.438 -24.929 -99.200 -91.000 TYR 357 0.840 23.389 43.318 -24.674 -99.200 -91.000 PHE 362 1.000 25.611 36.440 -20.694 -99.200 -91.000 TYR 363 0.840 29.573 40.988 -25.919 -99.200 -91.000 TYR 369 0.840 31.515 23.785 -15.891 -99.200 -91.000 PHE 379 1.000 24.664 30.414 -8.042 -99.200 -91.000 TYR 380 0.840 28.452 26.516 1.353 -99.200 -91.000 TYR 381 0.840 31.600 31.418 1.224 -99.200 -91.000 HIS 383 0.900 20.928 27.618 2.018 -99.200 -91.000 TYR 391 0.840 20.295 33.532 -2.443 -99.200 -91.000 TRP 394 1.040 18.875 30.487 -8.325 -99.200 -91.000 TRP6 394 1.020 19.449 32.769 -8.072 -99.200 -91.000 TRP 396 1.040 18.472 19.631 -7.404 -99.200 -91.000 TRP6 396 1.020 19.699 17.732 -6.704 -99.200 -91.000 PHE 399 1.000 25.202 17.107 -8.520 -99.200 -91.000 PHE 412 1.000 30.692 13.547 -12.830 -99.200 -91.000 TYR 427 0.840 38.027 21.414 -23.156 -99.200 -91.000 PHE 433 1.000 39.563 22.879 -11.281 -99.200 -91.000 PHE 435 1.000 37.645 12.940 -7.864 -99.200 -91.000 TYR 441 0.840 32.745 25.492 -2.191 -99.200 -91.000 TYR 443 0.840 27.477 15.843 1.487 -99.200 -91.000 HIS 446 0.900 21.565 20.399 -2.165 -99.200 -91.000 TRP 452 1.040 31.269 19.711 7.679 -99.200 -91.000 TRP6 452 1.020 31.687 17.565 8.586 -99.200 -91.000 PHE 462 1.000 36.993 23.117 10.690 -99.200 -91.000 TYR 464 0.840 34.832 25.438 3.508 -99.200 -91.000 HIS 469 0.900 41.491 20.832 -0.193 -99.200 -91.000