============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. TYR 1 0.840 44.899 14.743 35.018 -99.200 -91.000 HIS 14 0.900 28.713 24.185 46.091 -99.200 -91.000 PHE 16 1.000 26.495 25.490 50.999 -99.200 -91.000 TRP 18 1.040 20.599 26.633 44.733 -99.200 -91.000 TRP6 18 1.020 19.682 27.549 42.752 -99.200 -91.000 TRP 20 1.040 18.410 15.893 44.439 -99.200 -91.000 TRP6 20 1.020 20.450 17.008 44.911 -99.200 -91.000 TYR 30 0.840 21.108 32.231 34.665 -99.200 -91.000 PHE 36 1.000 26.332 30.173 34.539 -99.200 -91.000 TRP 57 1.040 27.207 25.119 56.770 -99.200 -91.000 TRP6 57 1.020 29.173 23.938 56.179 -99.200 -91.000 TRP 58 1.040 28.071 22.362 60.654 -99.200 -91.000 TRP6 58 1.020 27.450 20.846 62.366 -99.200 -91.000 TYR 61 0.840 30.026 18.677 53.198 -99.200 -91.000 TYR 66 0.840 28.389 5.182 50.572 -99.200 -91.000 PHE 78 1.000 21.696 12.699 41.740 -99.200 -91.000 TYR 93 0.840 30.982 18.483 36.455 -99.200 -91.000 HIS 100 0.900 34.080 12.522 56.439 -99.200 -91.000 TYR 117 0.840 20.099 1.199 64.279 -99.200 -91.000 PHE 125 1.000 27.764 4.427 60.132 -99.200 -91.000 TYR 130 0.840 31.094 1.622 54.666 -99.200 -91.000 TRP 133 1.040 35.141 -6.762 61.809 -99.200 -91.000 TRP6 133 1.020 36.995 -7.383 63.148 -99.200 -91.000 PHE 135 1.000 33.434 3.050 60.033 -99.200 -91.000 TYR 150 0.840 45.396 19.235 59.835 -99.200 -91.000 TYR 154 0.840 52.775 7.443 57.817 -99.200 -91.000 TYR 173 0.840 32.585 -4.514 52.569 -99.200 -91.000 TYR 181 0.840 27.600 7.798 46.634 -99.200 -91.000 PHE 193 1.000 31.582 10.906 40.916 -99.200 -91.000 HIS 200 0.900 41.627 15.645 56.664 -99.200 -91.000 TRP 202 1.040 47.220 7.066 53.611 -99.200 -91.000 TRP6 202 1.020 49.363 7.974 54.037 -99.200 -91.000 HIS 214 0.900 30.189 1.308 35.861 -99.200 -91.000 TRP 220 1.040 22.423 13.062 28.336 -99.200 -91.000 TRP6 220 1.020 21.821 11.515 30.020 -99.200 -91.000 PHE 221 1.000 28.724 13.050 30.008 -99.200 -91.000 PHE 228 1.000 36.730 18.363 36.254 -99.200 -91.000 PHE 230 1.000 35.228 19.364 41.203 -99.200 -91.000 TYR 246 0.840 45.986 14.282 47.836 -99.200 -91.000 PHE 247 1.000 49.675 18.669 41.067 -99.200 -91.000 PHE 255 1.000 40.279 25.140 49.255 -99.200 -91.000 TYR 257 0.840 42.504 31.860 40.990 -99.200 -91.000 TRP 268 1.040 43.054 43.619 53.811 -99.200 -91.000 TRP6 268 1.020 41.835 41.843 54.788 -99.200 -91.000 TYR 275 0.840 52.976 43.923 44.137 -99.200 -91.000 TRP 279 1.040 45.901 34.886 38.995 -99.200 -91.000 TRP6 279 1.020 46.132 35.018 41.350 -99.200 -91.000 TRP 283 1.040 51.086 35.929 41.768 -99.200 -91.000 TRP6 283 1.020 50.307 37.109 43.664 -99.200 -91.000 PHE 285 1.000 48.188 30.855 42.705 -99.200 -91.000 PHE 294 1.000 38.097 27.146 45.337 -99.200 -91.000 HIS 298 0.900 31.381 23.669 51.059 -99.200 -91.000 HIS 304 0.900 35.536 29.098 61.164 -99.200 -91.000 PHE 314 1.000 26.467 36.073 50.395 -99.200 -91.000 TRP 315 1.040 28.053 37.583 53.723 -99.200 -91.000 TRP6 315 1.020 25.866 38.252 54.349 -99.200 -91.000 TYR 320 0.840 32.028 36.880 45.171 -99.200 -91.000 PHE 326 1.000 43.310 39.045 37.525 -99.200 -91.000 HIS 330 0.900 45.450 34.628 34.479 -99.200 -91.000 TYR 332 0.840 46.361 28.617 37.689 -99.200 -91.000 PHE 334 1.000 36.052 23.663 34.377 -99.200 -91.000 TYR 341 0.840 22.682 28.833 52.952 -99.200 -91.000 TRP 343 1.040 25.586 33.014 57.585 -99.200 -91.000 TRP6 343 1.020 26.842 33.035 55.576 -99.200 -91.000 PHE 347 1.000 31.796 37.991 60.892 -99.200 -91.000 TRP 356 1.040 24.847 27.652 63.979 -99.200 -91.000 TRP6 356 1.020 22.530 27.311 63.628 -99.200 -91.000 TRP 381 1.040 17.110 29.714 47.720 -99.200 -91.000 TRP6 381 1.020 18.549 28.022 48.537 -99.200 -91.000 HIS 385 0.900 23.225 31.014 39.775 -99.200 -91.000 TRP 387 1.040 24.696 38.888 42.066 -99.200 -91.000 TRP6 387 1.020 26.467 39.419 43.548 -99.200 -91.000 TRP 395 1.040 28.376 34.628 25.880 -99.200 -91.000 TRP6 395 1.020 26.727 32.960 25.558 -99.200 -91.000 PHE 396 1.000 36.393 38.269 28.704 -99.200 -91.000 PHE 405 1.000 48.242 37.650 31.098 -99.200 -91.000 TRP 408 1.040 50.123 43.313 33.075 -99.200 -91.000 TRP6 408 1.020 48.480 42.509 34.575 -99.200 -91.000 TRP 409 1.040 48.582 50.146 31.068 -99.200 -91.000 TRP6 409 1.020 46.927 50.794 32.635 -99.200 -91.000 PHE 418 1.000 43.592 39.549 32.138 -99.200 -91.000 PHE 425 1.000 42.392 45.305 26.985 -99.200 -91.000 PHE 428 1.000 39.731 43.404 36.306 -99.200 -91.000 TRP 433 1.040 45.030 56.973 40.971 -99.200 -91.000 TRP6 433 1.020 46.281 56.014 42.737 -99.200 -91.000 TYR 448 0.840 34.906 44.998 20.191 -99.200 -91.000 TYR 467 0.840 35.860 54.114 17.485 -99.200 -91.000 PHE 476 1.000 39.299 50.010 27.672 -99.200 -91.000 PHE 486 1.000 34.426 43.985 36.830 -99.200 -91.000 HIS 490 0.900 31.955 38.801 24.910 -99.200 -91.000