============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. PHE 5 1.000 28.629 6.933 -3.835 -99.200 -91.000 PHE 13 1.000 38.069 13.452 0.343 -99.200 -91.000 PHE 24 1.000 38.938 20.389 7.153 -99.200 -91.000 TYR 25 0.840 41.932 24.850 9.182 -99.200 -91.000 TRP 30 1.040 50.790 28.095 -3.184 -99.200 -91.000 TRP6 30 1.020 52.730 27.317 -4.286 -99.200 -91.000 PHE 39 1.000 47.104 25.990 -13.282 -99.200 -91.000 TYR 55 0.840 47.799 31.261 -10.340 -99.200 -91.000 TYR 71 0.840 36.769 17.059 -8.957 -99.200 -91.000 TYR 79 0.840 40.632 8.021 -9.867 -99.200 -91.000 HIS 86 0.900 38.512 26.803 -17.015 -99.200 -91.000 PHE 87 1.000 36.136 27.483 -21.724 -99.200 -91.000 TRP 97 1.040 31.638 25.909 -29.221 -99.200 -91.000 TRP6 97 1.020 29.438 25.603 -30.034 -99.200 -91.000 HIS 110 0.900 13.735 22.212 -51.459 -99.200 -91.000 HIS 112 0.900 20.727 16.197 -56.303 -99.200 -91.000 HIS 130 0.900 32.824 15.990 -61.938 -99.200 -91.000 TYR 131 0.840 27.781 19.001 -54.989 -99.200 -91.000 HIS 137 0.900 40.211 21.982 -55.340 -99.200 -91.000 HIS 148 0.900 46.868 36.150 -59.928 -99.200 -91.000 HIS 153 0.900 49.569 24.796 -46.130 -99.200 -91.000 TYR 161 0.840 34.593 15.613 -43.064 -99.200 -91.000 PHE 165 1.000 22.179 12.210 -43.644 -99.200 -91.000 PHE 179 1.000 33.792 11.986 -52.283 -99.200 -91.000 PHE 187 1.000 23.170 5.625 -36.760 -99.200 -91.000 TRP 204 1.040 18.487 15.069 -46.037 -99.200 -91.000 TRP6 204 1.020 17.624 17.230 -45.634 -99.200 -91.000 TRP 225 1.040 33.837 27.810 -45.556 -99.200 -91.000 TRP6 225 1.020 35.706 29.222 -45.211 -99.200 -91.000 TYR 238 0.840 25.016 18.646 -61.118 -99.200 -91.000 PHE 250 1.000 21.659 25.142 -58.348 -99.200 -91.000 TYR 252 0.840 14.973 31.107 -50.326 -99.200 -91.000 HIS 260 0.900 20.880 27.681 -39.866 -99.200 -91.000 TYR 264 0.840 17.065 34.631 -35.191 -99.200 -91.000 PHE 280 1.000 17.562 21.841 -22.773 -99.200 -91.000 TYR 282 0.840 18.311 20.233 -33.768 -99.200 -91.000 TYR 294 0.840 22.939 -1.642 -29.629 -99.200 -91.000 TYR 312 0.840 23.163 22.715 -23.667 -99.200 -91.000 TRP 316 1.040 24.724 29.123 -23.330 -99.200 -91.000 TRP6 316 1.020 24.924 30.800 -24.987 -99.200 -91.000 TYR 320 0.840 29.959 31.094 -26.984 -99.200 -91.000 PHE 327 1.000 29.300 29.691 -14.017 -99.200 -91.000 TYR 330 0.840 28.013 26.196 -9.935 -99.200 -91.000 TYR 335 0.840 32.386 16.375 -16.875 -99.200 -91.000 PHE 343 1.000 23.418 10.024 -6.092 -99.200 -91.000 TYR 345 0.840 24.234 2.052 -14.404 -99.200 -91.000 PHE 346 1.000 17.610 3.381 -5.579 -99.200 -91.000 TYR 350 0.840 11.333 2.458 -6.999 -99.200 -91.000 TYR 355 0.840 5.889 1.977 -11.905 -99.200 -91.000 PHE 376 1.000 12.212 11.081 0.315 -99.200 -91.000 TYR 377 0.840 20.576 5.171 -3.891 -99.200 -91.000 TYR 382 0.840 24.980 14.157 -2.355 -99.200 -91.000 TYR 385 0.840 28.787 5.824 1.494 -99.200 -91.000 PHE 393 1.000 33.094 22.467 -3.599 -99.200 -91.000 PHE 411 1.000 16.408 5.652 -17.434 -99.200 -91.000 TRP 423 1.040 15.079 19.457 -12.915 -99.200 -91.000 TRP6 423 1.020 17.383 18.948 -13.061 -99.200 -91.000 TYR 424 0.840 11.110 21.879 -13.341 -99.200 -91.000 TYR 428 0.840 8.970 22.255 -6.568 -99.200 -91.000 HIS 430 0.900 18.906 18.634 -2.710 -99.200 -91.000 HIS 434 0.900 20.234 17.270 2.848 -99.200 -91.000 PHE 439 1.000 23.087 29.764 -8.824 -99.200 -91.000 TYR 440 0.840 21.122 35.830 -2.998 -99.200 -91.000 TYR 441 0.840 20.194 24.587 -8.937 -99.200 -91.000 PHE 452 1.000 2.890 17.676 -17.053 -99.200 -91.000 TYR 469 0.840 10.820 26.853 -21.382 -99.200 -91.000 TYR 472 0.840 14.132 25.028 -18.897 -99.200 -91.000 HIS 478 0.900 18.730 24.440 -13.057 -99.200 -91.000 TYR 482 0.840 16.063 21.375 -17.415 -99.200 -91.000 HIS 490 0.900 12.730 10.063 -27.290 -99.200 -91.000 PHE 497 1.000 14.345 10.073 -34.788 -99.200 -91.000 PHE 499 1.000 13.285 18.552 -31.894 -99.200 -91.000 PHE 507 1.000 27.322 16.513 -35.050 -99.200 -91.000 PHE 514 1.000 34.475 15.071 -28.006 -99.200 -91.000 PHE 516 1.000 30.787 15.067 -31.186 -99.200 -91.000 PHE 523 1.000 33.791 16.039 -22.046 -99.200 -91.000 PHE 531 1.000 40.669 15.866 -28.844 -99.200 -91.000