============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TRP 32 1.040 67.240 5.792 -21.881 -99.200 -91.000 TRP6 32 1.020 68.185 5.555 -19.699 -99.200 -91.000 PHE 33 1.000 58.572 5.961 -22.628 -99.200 -91.000 HIS 39 0.900 65.001 3.147 -12.260 -99.200 -91.000 PHE 40 1.000 59.422 11.998 -14.031 -99.200 -91.000 HIS 50 0.900 59.350 19.707 13.646 -99.200 -91.000 PHE 57 1.000 76.628 15.229 6.861 -99.200 -91.000 PHE 60 1.000 79.579 18.398 22.061 -99.200 -91.000 HIS 64 0.900 83.850 24.237 30.731 -99.200 -91.000 TYR 69 0.840 77.001 16.406 37.400 -99.200 -91.000 PHE 75 1.000 78.321 14.617 26.647 -99.200 -91.000 PHE 85 1.000 72.281 15.833 8.693 -99.200 -91.000 PHE 88 1.000 69.833 23.684 12.820 -99.200 -91.000 PHE 107 1.000 69.312 23.573 17.812 -99.200 -91.000 PHE 111 1.000 75.514 15.791 19.236 -99.200 -91.000 TYR 112 0.840 76.942 10.681 12.130 -99.200 -91.000 TRP 118 1.040 72.350 11.879 22.533 -99.200 -91.000 TRP6 118 1.020 73.574 13.808 23.198 -99.200 -91.000 PHE 128 1.000 55.139 20.492 20.892 -99.200 -91.000 TYR 129 0.840 51.869 24.360 20.448 -99.200 -91.000 PHE 136 1.000 53.016 15.650 17.767 -99.200 -91.000 HIS 141 0.900 44.488 14.711 12.638 -99.200 -91.000 TYR 156 0.840 37.288 23.001 12.235 -99.200 -91.000 TRP 158 1.040 43.575 30.477 18.135 -99.200 -91.000 TRP6 158 1.020 45.035 30.852 19.978 -99.200 -91.000 PHE 160 1.000 44.175 20.301 20.330 -99.200 -91.000 PHE 161 1.000 46.716 25.056 20.554 -99.200 -91.000 HIS 163 0.900 37.088 22.750 24.809 -99.200 -91.000 HIS 169 0.900 56.240 28.185 29.647 -99.200 -91.000 TYR 184 0.840 65.891 26.486 9.522 -99.200 -91.000 PHE 186 1.000 71.281 35.044 12.471 -99.200 -91.000 HIS 188 0.900 69.374 31.225 22.804 -99.200 -91.000 PHE 190 1.000 65.884 26.373 24.942 -99.200 -91.000 HIS 193 0.900 60.191 15.561 25.567 -99.200 -91.000 TYR 195 0.840 65.864 13.695 26.306 -99.200 -91.000 PHE 197 1.000 74.028 13.806 30.873 -99.200 -91.000 PHE 205 1.000 74.256 12.351 39.072 -99.200 -91.000 TRP 206 1.040 65.383 12.608 37.600 -99.200 -91.000 TRP6 206 1.020 64.740 10.761 36.238 -99.200 -91.000 PHE 209 1.000 70.630 16.447 26.993 -99.200 -91.000 HIS 210 0.900 68.656 24.947 29.285 -99.200 -91.000 PHE 211 1.000 72.357 21.212 22.294 -99.200 -91.000 PHE 241 1.000 74.628 25.170 -0.479 -99.200 -91.000 TYR 249 0.840 83.019 26.781 8.472 -99.200 -91.000 TRP 252 1.040 72.916 26.893 18.035 -99.200 -91.000 TRP6 252 1.020 73.195 26.742 15.681 -99.200 -91.000 TYR 269 0.840 60.166 22.538 40.179 -99.200 -91.000 PHE 272 1.000 60.373 13.151 36.219 -99.200 -91.000 TRP 278 1.040 63.657 20.815 35.814 -99.200 -91.000 TRP6 278 1.020 65.552 19.383 35.691 -99.200 -91.000 HIS 280 0.900 67.978 29.614 33.893 -99.200 -91.000 TYR 283 0.840 67.471 21.555 40.332 -99.200 -91.000 TYR 290 0.840 83.512 24.645 20.343 -99.200 -91.000 PHE 291 1.000 75.353 22.161 17.327 -99.200 -91.000 TYR 300 0.840 66.918 18.956 1.208 -99.200 -91.000 PHE 301 1.000 65.357 10.937 -1.801 -99.200 -91.000 PHE 309 1.000 68.011 14.175 12.635 -99.200 -91.000 PHE 320 1.000 64.842 6.172 26.394 -99.200 -91.000 PHE 331 1.000 54.109 2.917 18.267 -99.200 -91.000 TYR 333 0.840 60.283 11.507 16.839 -99.200 -91.000 HIS 337 0.900 62.738 7.664 11.986 -99.200 -91.000 TYR 339 0.840 53.718 5.120 5.507 -99.200 -91.000 HIS 345 0.900 65.370 3.205 9.643 -99.200 -91.000 HIS 346 0.900 70.385 -1.336 8.665 -99.200 -91.000 PHE 357 1.000 75.356 -1.529 11.724 -99.200 -91.000 HIS 358 0.900 77.680 -8.992 15.539 -99.200 -91.000 TYR 360 0.840 68.614 -11.040 15.923 -99.200 -91.000 HIS 361 0.900 67.391 -5.171 14.104 -99.200 -91.000 TYR 378 0.840 70.796 -20.318 16.616 -99.200 -91.000 PHE 386 1.000 73.642 -12.291 15.653 -99.200 -91.000 PHE 392 1.000 78.774 -0.762 27.323 -99.200 -91.000 HIS 405 0.900 43.560 4.816 30.365 -99.200 -91.000 TRP 406 1.040 48.013 6.733 37.445 -99.200 -91.000 TRP6 406 1.020 47.224 6.894 39.688 -99.200 -91.000 HIS 408 0.900 47.047 16.419 31.471 -99.200 -91.000 TYR 414 0.840 45.965 23.484 33.714 -99.200 -91.000 PHE 415 1.000 45.554 29.182 34.472 -99.200 -91.000 TYR 422 0.840 51.560 39.854 29.712 -99.200 -91.000 HIS 430 0.900 53.544 42.786 27.794 -99.200 -91.000 PHE 434 1.000 48.241 42.523 24.747 -99.200 -91.000 PHE 456 1.000 45.627 34.104 25.441 -99.200 -91.000 HIS 460 0.900 49.588 40.711 34.253 -99.200 -91.000 TYR 463 0.840 48.938 36.729 27.305 -99.200 -91.000