============================================================================= 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 2 0.840 1.891 22.327 3.837 -99.200 -91.000 TYR 7 0.840 19.695 17.296 3.994 -99.200 -91.000 TYR 14 0.840 14.051 33.407 8.709 -99.200 -91.000 PHE 15 1.000 7.586 33.382 12.684 -99.200 -91.000 HIS 19 0.900 6.045 44.495 9.186 -99.200 -91.000 PHE 23 1.000 -7.864 37.740 12.756 -99.200 -91.000 HIS 25 0.900 -2.234 39.026 5.043 -99.200 -91.000 TYR 26 0.840 -6.880 36.506 -0.409 -99.200 -91.000 PHE 27 1.000 2.938 40.915 1.554 -99.200 -91.000 TYR 45 0.840 18.095 44.704 -6.161 -99.200 -91.000 TYR 54 0.840 18.105 33.348 -9.355 -99.200 -91.000 TYR 55 0.840 14.889 31.691 -6.334 -99.200 -91.000 TYR 65 0.840 -1.561 32.464 -3.711 -99.200 -91.000 TYR 69 0.840 4.150 40.702 -11.867 -99.200 -91.000 PHE 72 1.000 -2.086 37.922 -5.331 -99.200 -91.000 PHE 79 1.000 -2.652 26.951 -5.666 -99.200 -91.000 TRP 115 1.040 6.849 41.547 19.487 -99.200 -91.000 TRP6 115 1.020 8.226 42.511 21.145 -99.200 -91.000 TRP 132 1.040 0.893 33.266 17.205 -99.200 -91.000 TRP6 132 1.020 2.756 33.944 15.925 -99.200 -91.000 HIS 140 0.900 17.531 32.173 20.293 -99.200 -91.000 HIS 144 0.900 12.714 48.185 10.839 -99.200 -91.000 TRP 145 1.040 8.723 48.788 10.767 -99.200 -91.000 TRP6 145 1.020 7.498 50.802 10.706 -99.200 -91.000 TRP 147 1.040 13.853 48.297 18.979 -99.200 -91.000 TRP6 147 1.020 14.309 48.362 21.295 -99.200 -91.000 PHE 161 1.000 10.317 36.379 22.479 -99.200 -91.000 PHE 165 1.000 15.437 41.591 20.962 -99.200 -91.000 TYR 168 0.840 26.013 43.068 15.486 -99.200 -91.000 PHE 175 1.000 28.483 54.672 30.936 -99.200 -91.000 PHE 180 1.000 17.860 43.864 24.236 -99.200 -91.000 TYR 183 0.840 27.723 33.973 21.227 -99.200 -91.000 HIS 186 0.900 19.603 27.184 20.843 -99.200 -91.000 TYR 191 0.840 27.721 17.577 14.116 -99.200 -91.000 TYR 200 0.840 16.522 48.977 9.176 -99.200 -91.000 TYR 202 0.840 21.169 51.536 7.907 -99.200 -91.000 HIS 207 0.900 10.963 53.056 12.288 -99.200 -91.000 PHE 211 1.000 8.055 55.811 18.482 -99.200 -91.000 PHE 217 1.000 18.094 49.935 17.676 -99.200 -91.000 HIS 244 0.900 13.918 43.189 10.435 -99.200 -91.000 HIS 267 0.900 14.496 46.331 6.619 -99.200 -91.000 HIS 269 0.900 8.452 42.974 4.425 -99.200 -91.000 TRP 276 1.040 22.449 35.370 -3.471 -99.200 -91.000 TRP6 276 1.020 22.097 37.585 -2.740 -99.200 -91.000 TRP 282 1.040 24.912 27.333 1.763 -99.200 -91.000 TRP6 282 1.020 24.567 27.230 -0.571 -99.200 -91.000 TRP 301 1.040 32.031 21.225 7.982 -99.200 -91.000 TRP6 301 1.020 34.388 21.357 8.173 -99.200 -91.000 HIS 319 0.900 -5.423 24.051 0.170 -99.200 -91.000 PHE 329 1.000 -3.926 35.226 22.388 -99.200 -91.000 HIS 337 0.900 -11.301 45.749 20.835 -99.200 -91.000 HIS 340 0.900 -12.470 49.801 14.782 -99.200 -91.000 PHE 342 1.000 -12.025 40.983 11.967 -99.200 -91.000 TYR 353 0.840 -0.358 46.629 -7.376 -99.200 -91.000 TYR 359 0.840 0.524 53.164 -9.647 -99.200 -91.000 TRP 362 1.040 -2.856 51.068 0.598 -99.200 -91.000 TRP6 362 1.020 -5.078 51.080 1.423 -99.200 -91.000 TYR 374 0.840 -7.785 66.724 4.935 -99.200 -91.000 PHE 381 1.000 5.825 64.255 -1.488 -99.200 -91.000 TRP 387 1.040 5.031 48.126 7.429 -99.200 -91.000 TRP6 387 1.020 3.093 49.346 8.022 -99.200 -91.000 TRP 399 1.040 -12.360 50.932 11.021 -99.200 -91.000 TRP6 399 1.020 -10.752 52.635 11.282 -99.200 -91.000 HIS 401 0.900 -8.943 43.966 4.478 -99.200 -91.000 TYR 403 0.840 -6.858 49.777 12.974 -99.200 -91.000 TYR 405 0.840 -3.506 47.954 2.306 -99.200 -91.000 PHE 408 1.000 3.267 54.086 8.846 -99.200 -91.000 TYR 410 0.840 6.088 56.467 12.892 -99.200 -91.000 TYR 414 0.840 2.689 65.164 10.794 -99.200 -91.000 PHE 416 1.000 4.458 68.292 4.363 -99.200 -91.000 TYR 417 0.840 0.872 75.850 1.716 -99.200 -91.000 PHE 435 1.000 15.919 53.330 -8.018 -99.200 -91.000 PHE 440 1.000 32.311 48.949 0.426 -99.200 -91.000 TYR 441 0.840 29.608 53.026 -0.210 -99.200 -91.000 PHE 451 1.000 -3.752 60.660 -6.771 -99.200 -91.000 TYR 455 0.840 9.113 59.958 -10.361 -99.200 -91.000 TYR 483 0.840 4.031 72.850 -6.982 -99.200 -91.000 TYR 488 0.840 0.221 57.484 4.999 -99.200 -91.000 TYR 502 0.840 -4.083 68.596 8.719 -99.200 -91.000 TYR 508 0.840 -5.271 54.730 12.291 -99.200 -91.000 TYR 514 0.840 -12.284 58.140 -0.956 -99.200 -91.000 TYR 536 0.840 5.897 50.388 -13.196 -99.200 -91.000