============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. PHE 10 1.000 17.524 1.078 174.351 -99.200 -91.000 PHE 24 1.000 35.437 7.354 184.112 -99.200 -91.000 PHE 30 1.000 39.264 14.335 189.657 -99.200 -91.000 TRP 55 1.040 34.719 33.215 185.018 -99.200 -91.000 TRP6 55 1.020 34.593 31.800 183.133 -99.200 -91.000 TYR 60 0.840 29.884 25.846 184.999 -99.200 -91.000 PHE 62 1.000 25.756 21.190 187.131 -99.200 -91.000 TYR 86 0.840 37.212 28.929 191.720 -99.200 -91.000 PHE 89 1.000 45.504 26.027 190.630 -99.200 -91.000 TYR 96 0.840 54.014 32.544 191.496 -99.200 -91.000 PHE 101 1.000 40.129 34.525 188.764 -99.200 -91.000 PHE 108 1.000 49.657 37.444 186.366 -99.200 -91.000 TRP 115 1.040 53.442 40.089 188.384 -99.200 -91.000 TRP6 115 1.020 54.232 38.137 189.530 -99.200 -91.000 TYR 131 0.840 48.420 43.189 187.838 -99.200 -91.000 TYR 148 0.840 48.962 40.026 172.567 -99.200 -91.000 HIS 150 0.900 46.872 30.508 170.925 -99.200 -91.000 HIS 152 0.900 42.986 30.674 168.039 -99.200 -91.000 HIS 155 0.900 44.865 31.650 174.546 -99.200 -91.000 PHE 156 1.000 43.116 38.675 170.022 -99.200 -91.000 PHE 181 1.000 48.546 38.779 168.143 -99.200 -91.000 TYR 202 0.840 22.122 25.143 167.152 -99.200 -91.000 TYR 204 0.840 32.302 28.677 172.281 -99.200 -91.000 PHE 252 1.000 60.158 34.463 179.200 -99.200 -91.000 PHE 254 1.000 59.625 34.153 173.519 -99.200 -91.000 TRP 269 1.040 63.778 25.290 177.407 -99.200 -91.000 TRP6 269 1.020 63.175 23.601 178.965 -99.200 -91.000 HIS 287 0.900 42.437 22.906 170.358 -99.200 -91.000 TYR 290 0.840 34.774 21.643 160.429 -99.200 -91.000 TRP 303 1.040 48.489 20.199 166.873 -99.200 -91.000 TRP6 303 1.020 46.310 21.158 166.751 -99.200 -91.000 TYR 306 0.840 56.100 23.570 163.614 -99.200 -91.000 HIS 312 0.900 62.949 13.899 168.991 -99.200 -91.000 PHE 314 1.000 62.405 23.876 173.468 -99.200 -91.000 PHE 322 1.000 53.851 26.679 182.344 -99.200 -91.000 HIS 325 0.900 42.366 27.178 176.610 -99.200 -91.000 TRP 327 1.040 45.274 18.901 184.619 -99.200 -91.000 TRP6 327 1.020 43.040 19.006 183.830 -99.200 -91.000 TRP 330 1.040 54.557 19.944 188.444 -99.200 -91.000 TRP6 330 1.020 52.201 20.199 188.478 -99.200 -91.000 TYR 346 0.840 46.563 16.861 167.913 -99.200 -91.000 TYR 348 0.840 45.643 5.509 164.714 -99.200 -91.000 HIS 350 0.900 48.290 13.444 157.801 -99.200 -91.000 HIS 355 0.900 46.044 1.956 155.926 -99.200 -91.000 HIS 367 0.900 31.431 9.607 160.522 -99.200 -91.000 TRP 380 1.040 41.594 9.839 182.515 -99.200 -91.000 TRP6 380 1.020 39.340 9.380 181.923 -99.200 -91.000 TYR 381 0.840 47.903 12.530 177.976 -99.200 -91.000 TYR 385 0.840 37.377 14.967 178.115 -99.200 -91.000 HIS 386 0.900 38.001 22.830 172.221 -99.200 -91.000 HIS 391 0.900 34.931 17.698 165.687 -99.200 -91.000 TYR 400 0.840 45.790 15.589 153.326 -99.200 -91.000 TYR 403 0.840 31.732 19.789 148.097 -99.200 -91.000 TYR 404 0.840 31.460 14.008 144.361 -99.200 -91.000 TYR 423 0.840 14.941 11.336 151.666 -99.200 -91.000 TYR 426 0.840 9.735 7.929 146.847 -99.200 -91.000 TYR 441 0.840 13.170 8.489 171.789 -99.200 -91.000 TYR 446 0.840 18.060 7.408 171.981 -99.200 -91.000 TRP 448 1.040 16.350 5.257 161.617 -99.200 -91.000 TRP6 448 1.020 16.694 5.801 159.338 -99.200 -91.000 PHE 458 1.000 15.869 21.217 157.398 -99.200 -91.000 TYR 479 0.840 19.936 14.256 178.586 -99.200 -91.000 TRP 486 1.040 30.650 16.210 168.505 -99.200 -91.000 TRP6 486 1.020 30.238 14.080 167.575 -99.200 -91.000 TYR 490 0.840 24.103 15.399 169.030 -99.200 -91.000 TYR 495 0.840 16.115 27.000 174.550 -99.200 -91.000 HIS 499 0.900 11.891 25.784 174.807 -99.200 -91.000 PHE 520 1.000 38.904 49.371 151.105 -99.200 -91.000 TYR 522 0.840 32.037 42.013 156.713 -99.200 -91.000 TYR 550 0.840 43.944 49.129 149.968 -99.200 -91.000 HIS 558 0.900 34.198 40.672 142.853 -99.200 -91.000 PHE 596 1.000 29.741 70.508 156.946 -99.200 -91.000 PHE 613 1.000 31.016 53.310 152.099 -99.200 -91.000 PHE 619 1.000 25.853 39.232 155.451 -99.200 -91.000 PHE 621 1.000 24.106 35.775 166.243 -99.200 -91.000 TRP 622 1.040 19.321 35.749 167.427 -99.200 -91.000 TRP6 622 1.020 20.292 34.006 168.741 -99.200 -91.000 PHE 623 1.000 22.755 31.490 160.229 -99.200 -91.000