============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 4 0.840 2.107 22.330 3.843 -99.200 -91.000 TYR 9 0.840 19.821 17.482 3.923 -99.200 -91.000 TYR 16 0.840 14.144 33.553 8.631 -99.200 -91.000 PHE 17 1.000 7.732 33.593 12.671 -99.200 -91.000 HIS 21 0.900 5.907 44.659 9.190 -99.200 -91.000 PHE 25 1.000 -7.867 37.809 12.842 -99.200 -91.000 HIS 27 0.900 -2.224 39.088 5.087 -99.200 -91.000 TYR 28 0.840 -6.916 36.489 -0.223 -99.200 -91.000 PHE 29 1.000 2.842 41.048 1.577 -99.200 -91.000 TYR 47 0.840 18.005 44.851 -6.295 -99.200 -91.000 TYR 56 0.840 18.037 33.432 -9.514 -99.200 -91.000 TYR 57 0.840 14.740 31.870 -6.466 -99.200 -91.000 TYR 67 0.840 -1.609 32.440 -3.640 -99.200 -91.000 TYR 71 0.840 3.644 40.744 -11.961 -99.200 -91.000 PHE 74 1.000 -2.230 37.919 -5.229 -99.200 -91.000 PHE 81 1.000 -2.646 26.960 -5.576 -99.200 -91.000 TRP 117 1.040 6.977 41.816 19.494 -99.200 -91.000 TRP6 117 1.020 8.409 42.804 21.098 -99.200 -91.000 TRP 134 1.040 1.075 33.320 17.299 -99.200 -91.000 TRP6 134 1.020 2.943 34.019 16.038 -99.200 -91.000 HIS 142 0.900 17.840 32.468 20.105 -99.200 -91.000 HIS 146 0.900 12.760 48.373 10.706 -99.200 -91.000 TRP 147 1.040 8.755 48.957 10.613 -99.200 -91.000 TRP6 147 1.020 7.428 50.912 10.597 -99.200 -91.000 TRP 149 1.040 13.931 48.493 18.850 -99.200 -91.000 TRP6 149 1.020 14.392 48.577 21.167 -99.200 -91.000 PHE 163 1.000 10.517 36.619 22.412 -99.200 -91.000 PHE 167 1.000 15.454 41.850 20.874 -99.200 -91.000 TYR 170 0.840 26.137 43.323 15.234 -99.200 -91.000 PHE 177 1.000 28.573 54.859 30.661 -99.200 -91.000 PHE 182 1.000 18.070 44.170 24.064 -99.200 -91.000 TYR 185 0.840 27.921 34.455 20.899 -99.200 -91.000 HIS 188 0.900 19.954 27.542 20.675 -99.200 -91.000 TYR 193 0.840 29.122 18.268 14.035 -99.200 -91.000 TYR 202 0.840 16.452 49.171 8.957 -99.200 -91.000 TYR 204 0.840 21.085 51.727 7.695 -99.200 -91.000 HIS 209 0.900 10.973 53.267 12.113 -99.200 -91.000 PHE 213 1.000 8.101 55.964 18.356 -99.200 -91.000 PHE 219 1.000 18.162 50.204 17.505 -99.200 -91.000 HIS 246 0.900 13.933 43.447 10.299 -99.200 -91.000 HIS 269 0.900 14.482 46.522 6.414 -99.200 -91.000 HIS 271 0.900 8.310 43.044 4.323 -99.200 -91.000 TRP 278 1.040 22.396 35.516 -3.673 -99.200 -91.000 TRP6 278 1.020 21.984 37.750 -3.033 -99.200 -91.000 TRP 284 1.040 24.988 27.504 1.500 -99.200 -91.000 TRP6 284 1.020 24.601 27.387 -0.830 -99.200 -91.000 TRP 303 1.040 32.102 21.436 7.763 -99.200 -91.000 TRP6 303 1.020 34.463 21.507 7.921 -99.200 -91.000 HIS 321 0.900 -5.467 23.985 0.309 -99.200 -91.000 PHE 331 1.000 -3.586 35.512 22.567 -99.200 -91.000 HIS 339 0.900 -11.342 45.886 21.175 -99.200 -91.000 HIS 342 0.900 -12.400 49.921 14.890 -99.200 -91.000 PHE 344 1.000 -11.986 40.972 12.216 -99.200 -91.000 TYR 355 0.840 -0.539 46.708 -7.376 -99.200 -91.000 TYR 361 0.840 0.323 53.235 -9.654 -99.200 -91.000 TRP 364 1.040 -2.971 51.070 0.579 -99.200 -91.000 TRP6 364 1.020 -5.169 51.140 1.440 -99.200 -91.000 TYR 376 0.840 -7.978 66.713 4.960 -99.200 -91.000 PHE 383 1.000 5.671 64.352 -1.577 -99.200 -91.000 TRP 389 1.040 4.921 48.308 7.451 -99.200 -91.000 TRP6 389 1.020 2.949 49.466 8.048 -99.200 -91.000 TRP 401 1.040 -12.398 50.909 11.209 -99.200 -91.000 TRP6 401 1.020 -10.855 52.685 11.392 -99.200 -91.000 HIS 403 0.900 -9.020 43.983 4.651 -99.200 -91.000 TYR 405 0.840 -6.856 49.792 13.084 -99.200 -91.000 TYR 407 0.840 -3.654 47.995 2.315 -99.200 -91.000 PHE 410 1.000 3.123 54.183 8.767 -99.200 -91.000 TYR 412 0.840 5.984 56.604 12.785 -99.200 -91.000 TYR 416 0.840 2.574 65.341 10.756 -99.200 -91.000 PHE 418 1.000 4.293 68.436 4.290 -99.200 -91.000 TYR 419 0.840 0.660 75.938 1.701 -99.200 -91.000 PHE 437 1.000 15.632 53.469 -8.190 -99.200 -91.000 PHE 442 1.000 32.154 49.318 0.443 -99.200 -91.000 TYR 443 0.840 29.425 53.107 -0.443 -99.200 -91.000 PHE 453 1.000 -3.963 60.724 -6.734 -99.200 -91.000 TYR 457 0.840 8.918 60.324 -10.444 -99.200 -91.000 TYR 485 0.840 3.814 72.993 -7.048 -99.200 -91.000 TYR 490 0.840 0.124 57.588 4.966 -99.200 -91.000 TYR 504 0.840 -4.283 68.735 8.771 -99.200 -91.000 TYR 510 0.840 -5.335 54.786 12.337 -99.200 -91.000 TYR 516 0.840 -12.442 58.178 -0.810 -99.200 -91.000 TYR 538 0.840 5.819 50.408 -13.252 -99.200 -91.000