============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 5 0.900 9.476 29.042 0.408 -99.200 -91.000 HIS 10 0.900 15.345 38.635 -1.398 -99.200 -91.000 TYR 14 0.840 17.309 40.940 -7.137 -99.200 -91.000 PHE 20 1.000 26.767 38.305 8.477 -99.200 -91.000 TYR 29 0.840 20.273 38.301 0.399 -99.200 -91.000 TRP 33 1.040 18.967 28.768 -0.824 -99.200 -91.000 TRP6 33 1.020 17.340 28.881 0.879 -99.200 -91.000 TYR 58 0.840 31.191 29.741 21.907 -99.200 -91.000 HIS 60 0.900 30.876 39.659 18.405 -99.200 -91.000 HIS 64 0.900 32.078 29.814 8.606 -99.200 -91.000 PHE 69 1.000 22.364 32.727 14.077 -99.200 -91.000 HIS 77 0.900 17.119 19.377 14.929 -99.200 -91.000 TYR 79 0.840 18.890 30.794 15.205 -99.200 -91.000 HIS 105 0.900 34.052 24.932 17.176 -99.200 -91.000 TRP 139 1.040 13.628 24.646 4.218 -99.200 -91.000 TRP6 139 1.020 13.033 26.296 2.637 -99.200 -91.000 HIS 143 0.900 1.358 28.517 15.529 -99.200 -91.000 PHE 146 1.000 13.947 31.040 12.036 -99.200 -91.000 TYR 147 0.840 14.736 34.027 17.620 -99.200 -91.000 TYR 150 0.840 18.177 29.184 27.205 -99.200 -91.000 PHE 171 1.000 10.527 42.184 14.840 -99.200 -91.000 TRP 174 1.040 5.103 46.190 12.987 -99.200 -91.000 TRP6 174 1.020 6.403 46.400 14.956 -99.200 -91.000 PHE 179 1.000 8.712 50.106 11.829 -99.200 -91.000 PHE 187 1.000 17.804 46.517 6.731 -99.200 -91.000 PHE 193 1.000 24.314 38.047 14.532 -99.200 -91.000 PHE 195 1.000 22.949 40.610 24.475 -99.200 -91.000 TYR 203 0.840 16.493 35.904 11.163 -99.200 -91.000 HIS 213 0.900 29.426 47.193 7.311 -99.200 -91.000 PHE 227 1.000 32.608 57.817 15.712 -99.200 -91.000 TRP 238 1.040 22.443 53.333 14.739 -99.200 -91.000 TRP6 238 1.020 24.764 53.761 14.520 -99.200 -91.000 PHE 244 1.000 27.059 51.137 19.018 -99.200 -91.000 PHE 254 1.000 26.763 58.593 15.444 -99.200 -91.000 HIS 261 0.900 25.427 57.016 0.884 -99.200 -91.000 PHE 265 1.000 19.894 57.360 13.259 -99.200 -91.000 PHE 267 1.000 17.983 54.889 18.029 -99.200 -91.000 PHE 284 1.000 23.417 60.776 12.239 -99.200 -91.000 PHE 290 1.000 10.502 54.982 11.665 -99.200 -91.000 TYR 293 0.840 7.233 47.828 25.895 -99.200 -91.000 PHE 322 1.000 0.045 55.753 18.156 -99.200 -91.000 PHE 330 1.000 -5.847 43.562 25.906 -99.200 -91.000 TYR 358 0.840 9.956 32.592 30.440 -99.200 -91.000 PHE 369 1.000 5.098 33.814 27.962 -99.200 -91.000 PHE 370 1.000 -3.080 36.596 30.906 -99.200 -91.000 HIS 372 0.900 -7.276 39.445 27.607 -99.200 -91.000 TRP 376 1.040 0.872 31.938 24.907 -99.200 -91.000 TRP6 376 1.020 -0.281 30.661 26.530 -99.200 -91.000 TYR 378 0.840 6.033 38.176 29.037 -99.200 -91.000 PHE 385 1.000 1.026 57.137 30.921 -99.200 -91.000 PHE 392 1.000 3.188 58.603 26.587 -99.200 -91.000 PHE 399 1.000 12.913 43.433 43.972 -99.200 -91.000 HIS 404 0.900 26.419 50.945 30.969 -99.200 -91.000 TYR 406 0.840 25.022 44.741 27.654 -99.200 -91.000 PHE 415 1.000 21.209 30.719 42.647 -99.200 -91.000 HIS 416 0.900 24.482 33.094 38.992 -99.200 -91.000 TYR 422 0.840 36.229 32.586 49.127 -99.200 -91.000 TYR 431 0.840 24.740 56.217 41.741 -99.200 -91.000 TYR 439 0.840 28.131 52.872 40.118 -99.200 -91.000 HIS 449 0.900 37.863 36.546 54.190 -99.200 -91.000 PHE 451 1.000 40.322 35.181 49.892 -99.200 -91.000 PHE 455 1.000 43.987 44.051 46.288 -99.200 -91.000 TYR 472 0.840 25.320 41.500 29.921 -99.200 -91.000 PHE 478 1.000 31.647 42.239 44.381 -99.200 -91.000 TYR 480 0.840 33.357 42.546 51.099 -99.200 -91.000 HIS 483 0.900 24.057 43.192 61.506 -99.200 -91.000 HIS 506 0.900 28.657 60.900 49.736 -99.200 -91.000 HIS 507 0.900 31.382 58.123 55.590 -99.200 -91.000 HIS 508 0.900 36.607 59.576 49.182 -99.200 -91.000