============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. TRP 4 1.040 9.464 49.661 25.641 -99.200 -91.000 TRP6 4 1.020 11.415 49.035 26.830 -99.200 -91.000 PHE 24 1.000 15.003 34.655 30.896 -99.200 -91.000 TRP 26 1.040 23.576 39.417 28.923 -99.200 -91.000 TRP6 26 1.020 23.407 40.601 30.968 -99.200 -91.000 TYR 27 0.840 23.616 32.345 31.795 -99.200 -91.000 TYR 31 0.840 18.001 31.534 30.456 -99.200 -91.000 TYR 33 0.840 16.217 25.995 19.454 -99.200 -91.000 HIS 38 0.900 5.212 28.141 10.858 -99.200 -91.000 TYR 42 0.840 0.158 24.532 19.134 -99.200 -91.000 PHE 50 1.000 17.652 26.633 30.413 -99.200 -91.000 TYR 52 0.840 11.188 26.844 29.434 -99.200 -91.000 PHE 57 1.000 10.719 35.763 26.368 -99.200 -91.000 HIS 59 0.900 4.126 37.439 15.229 -99.200 -91.000 TRP 65 1.040 3.494 34.634 23.432 -99.200 -91.000 TRP6 65 1.020 2.340 33.966 21.454 -99.200 -91.000 PHE 71 1.000 11.173 38.715 41.559 -99.200 -91.000 PHE 78 1.000 2.021 26.319 56.337 -99.200 -91.000 TYR 89 0.840 4.617 8.509 62.947 -99.200 -91.000 TYR 90 0.840 3.362 16.003 59.412 -99.200 -91.000 HIS 92 0.900 -2.329 18.990 59.300 -99.200 -91.000 TRP 96 1.040 1.872 13.051 67.989 -99.200 -91.000 TRP6 96 1.020 3.706 14.526 67.836 -99.200 -91.000 PHE 116 1.000 20.037 13.418 49.435 -99.200 -91.000 TRP 119 1.040 13.239 12.950 56.338 -99.200 -91.000 TRP6 119 1.020 12.069 11.129 57.267 -99.200 -91.000 HIS 123 0.900 1.675 22.223 56.654 -99.200 -91.000 TYR 137 0.840 11.858 26.503 60.670 -99.200 -91.000 TRP 143 1.040 5.016 27.526 42.576 -99.200 -91.000 TRP6 143 1.020 6.643 25.838 42.392 -99.200 -91.000 TRP 154 1.040 4.603 30.806 29.156 -99.200 -91.000 TRP6 154 1.020 5.421 31.033 31.370 -99.200 -91.000 HIS 156 0.900 -2.879 23.400 25.764 -99.200 -91.000 TRP 163 1.040 -8.762 40.492 27.890 -99.200 -91.000 TRP6 163 1.020 -6.621 40.898 28.773 -99.200 -91.000 TRP 166 1.040 -2.668 35.655 26.079 -99.200 -91.000 TRP6 166 1.020 -2.319 37.266 27.792 -99.200 -91.000 TRP 179 1.040 1.916 34.731 31.146 -99.200 -91.000 TRP6 179 1.020 0.439 33.172 30.134 -99.200 -91.000 TYR 180 0.840 4.023 42.398 30.771 -99.200 -91.000 TYR 181 0.840 -4.292 40.322 23.898 -99.200 -91.000 TYR 190 0.840 0.388 43.529 34.473 -99.200 -91.000 HIS 192 0.900 1.534 39.423 39.926 -99.200 -91.000 TYR 196 0.840 -0.076 35.168 43.361 -99.200 -91.000 HIS 203 0.900 0.313 33.095 57.050 -99.200 -91.000 TRP 215 1.040 -1.501 29.856 62.930 -99.200 -91.000 TRP6 215 1.020 -2.444 31.988 62.670 -99.200 -91.000 TRP 217 1.040 -1.150 28.911 52.650 -99.200 -91.000 TRP6 217 1.020 0.021 28.064 50.782 -99.200 -91.000 PHE 223 1.000 -7.386 35.068 35.709 -99.200 -91.000 TYR 230 0.840 -8.764 44.328 26.520 -99.200 -91.000 TYR 236 0.840 2.901 54.229 29.655 -99.200 -91.000 TRP 240 1.040 13.931 46.882 34.437 -99.200 -91.000 TRP6 240 1.020 15.218 48.757 33.787 -99.200 -91.000 TYR 248 0.840 0.130 41.357 44.233 -99.200 -91.000 PHE 254 1.000 17.835 39.048 53.318 -99.200 -91.000 PHE 256 1.000 11.262 42.083 44.557 -99.200 -91.000 TRP 258 1.040 7.691 45.455 43.807 -99.200 -91.000 TRP6 258 1.020 5.939 43.850 43.886 -99.200 -91.000 TRP 283 1.040 15.744 48.103 18.709 -99.200 -91.000 TRP6 283 1.020 15.233 45.870 19.220 -99.200 -91.000 PHE 299 1.000 19.601 57.900 47.047 -99.200 -91.000 TRP 326 1.040 26.442 61.605 33.789 -99.200 -91.000 TRP6 326 1.020 26.226 60.046 35.566 -99.200 -91.000 TRP 339 1.040 30.816 53.666 31.791 -99.200 -91.000 TRP6 339 1.020 30.086 52.715 33.819 -99.200 -91.000 TRP 350 1.040 26.630 60.718 49.109 -99.200 -91.000 TRP6 350 1.020 24.348 60.213 48.776 -99.200 -91.000 PHE 367 1.000 20.365 39.022 61.565 -99.200 -91.000 TRP 370 1.040 21.075 39.879 55.524 -99.200 -91.000 TRP6 370 1.020 19.090 39.285 56.649 -99.200 -91.000 TYR 371 0.840 18.720 45.626 55.636 -99.200 -91.000 TYR 376 0.840 26.372 52.529 41.290 -99.200 -91.000 TYR 397 0.840 13.222 58.097 47.039 -99.200 -91.000 PHE 414 1.000 19.336 60.844 57.394 -99.200 -91.000 TRP 431 1.040 38.245 65.806 47.659 -99.200 -91.000 TRP6 431 1.020 38.403 66.293 45.362 -99.200 -91.000 TYR 438 0.840 39.968 57.307 39.611 -99.200 -91.000 TRP 445 1.040 38.937 62.413 39.147 -99.200 -91.000 TRP6 445 1.020 37.335 62.329 40.877 -99.200 -91.000 PHE 454 1.000 26.752 37.455 25.184 -99.200 -91.000 PHE 459 1.000 19.385 28.597 36.357 -99.200 -91.000 PHE 460 1.000 20.092 24.878 37.592 -99.200 -91.000 HIS 472 0.900 35.325 37.816 28.366 -99.200 -91.000 TYR 476 0.840 25.466 45.606 32.860 -99.200 -91.000 PHE 488 1.000 0.116 42.075 16.608 -99.200 -91.000 TRP 500 1.040 12.649 43.788 12.842 -99.200 -91.000 TRP6 500 1.020 10.677 45.055 12.837 -99.200 -91.000 PHE 510 1.000 27.629 19.902 15.459 -99.200 -91.000 HIS 520 0.900 23.087 30.023 10.444 -99.200 -91.000 TYR 521 0.840 30.115 28.613 18.637 -99.200 -91.000 TYR 528 0.840 22.809 41.367 23.519 -99.200 -91.000 PHE 531 1.000 22.314 49.196 22.392 -99.200 -91.000 TRP 537 1.040 12.026 35.625 7.825 -99.200 -91.000 TRP6 537 1.020 11.553 37.802 7.059 -99.200 -91.000 HIS 546 0.900 13.363 36.373 3.824 -99.200 -91.000 HIS 554 0.900 8.635 11.561 3.984 -99.200 -91.000