============================================================================= 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 25.503 42.022 35.488 -99.200 -91.000 HIS 14 0.900 41.791 32.751 46.605 -99.200 -91.000 PHE 16 1.000 44.060 31.337 51.364 -99.200 -91.000 TRP 18 1.040 50.002 30.379 45.167 -99.200 -91.000 TRP6 18 1.020 50.968 29.459 43.217 -99.200 -91.000 TRP 20 1.040 52.139 40.979 44.810 -99.200 -91.000 TRP6 20 1.020 50.082 39.979 45.361 -99.200 -91.000 TYR 30 0.840 49.454 24.490 35.031 -99.200 -91.000 PHE 36 1.000 44.019 26.607 34.996 -99.200 -91.000 TRP 57 1.040 43.041 31.974 57.327 -99.200 -91.000 TRP6 57 1.020 41.068 33.107 56.665 -99.200 -91.000 TRP 58 1.040 42.365 34.703 61.153 -99.200 -91.000 TRP6 58 1.020 42.987 36.187 62.871 -99.200 -91.000 TYR 61 0.840 40.476 38.304 53.558 -99.200 -91.000 TYR 66 0.840 42.120 51.820 51.061 -99.200 -91.000 PHE 78 1.000 48.761 44.194 42.063 -99.200 -91.000 TYR 93 0.840 39.318 38.396 36.904 -99.200 -91.000 HIS 100 0.900 36.400 44.322 57.027 -99.200 -91.000 TYR 117 0.840 50.409 55.913 64.854 -99.200 -91.000 PHE 125 1.000 42.634 52.617 60.781 -99.200 -91.000 TYR 130 0.840 39.316 55.494 55.232 -99.200 -91.000 TRP 133 1.040 35.504 63.224 60.583 -99.200 -91.000 TRP6 133 1.020 35.362 65.346 61.610 -99.200 -91.000 PHE 135 1.000 36.958 53.985 60.632 -99.200 -91.000 TYR 150 0.840 25.074 37.651 60.745 -99.200 -91.000 TYR 154 0.840 17.902 49.710 58.658 -99.200 -91.000 TYR 173 0.840 37.899 61.558 53.011 -99.200 -91.000 TYR 181 0.840 42.823 49.330 47.055 -99.200 -91.000 PHE 193 1.000 38.783 46.006 41.364 -99.200 -91.000 HIS 200 0.900 28.793 41.289 57.227 -99.200 -91.000 TRP 202 1.040 23.222 49.941 54.228 -99.200 -91.000 TRP6 202 1.020 21.060 49.127 54.686 -99.200 -91.000 HIS 214 0.900 40.221 55.643 36.140 -99.200 -91.000 TRP 220 1.040 47.628 43.805 28.443 -99.200 -91.000 TRP6 220 1.020 48.318 45.328 30.112 -99.200 -91.000 PHE 221 1.000 41.450 43.942 30.174 -99.200 -91.000 PHE 228 1.000 33.536 38.606 36.695 -99.200 -91.000 PHE 230 1.000 35.001 37.418 41.798 -99.200 -91.000 TYR 246 0.840 24.332 42.643 48.412 -99.200 -91.000 PHE 247 1.000 20.609 38.299 41.615 -99.200 -91.000 PHE 255 1.000 29.978 31.741 49.871 -99.200 -91.000 TYR 257 0.840 27.781 24.819 41.651 -99.200 -91.000 TRP 268 1.040 27.458 13.098 54.806 -99.200 -91.000 TRP6 268 1.020 28.717 14.872 55.749 -99.200 -91.000 TYR 275 0.840 17.287 12.932 45.139 -99.200 -91.000 TRP 279 1.040 24.341 21.686 39.881 -99.200 -91.000 TRP6 279 1.020 24.076 21.564 42.219 -99.200 -91.000 TRP 283 1.040 19.113 20.853 42.509 -99.200 -91.000 TRP6 283 1.020 19.922 19.746 44.429 -99.200 -91.000 PHE 285 1.000 22.030 25.887 43.429 -99.200 -91.000 PHE 294 1.000 32.289 29.664 45.988 -99.200 -91.000 HIS 298 0.900 39.170 33.196 51.493 -99.200 -91.000 HIS 304 0.900 35.343 27.721 61.586 -99.200 -91.000 PHE 314 1.000 44.108 20.680 50.937 -99.200 -91.000 TRP 315 1.040 42.604 19.243 54.398 -99.200 -91.000 TRP6 315 1.020 44.787 18.599 55.039 -99.200 -91.000 TYR 320 0.840 38.429 19.922 45.816 -99.200 -91.000 PHE 326 1.000 27.125 17.637 38.339 -99.200 -91.000 HIS 330 0.900 24.953 21.992 35.218 -99.200 -91.000 TYR 332 0.840 23.945 28.089 38.338 -99.200 -91.000 PHE 334 1.000 34.089 33.035 34.727 -99.200 -91.000 TYR 341 0.840 47.852 28.164 53.501 -99.200 -91.000 TRP 343 1.040 45.087 23.873 58.244 -99.200 -91.000 TRP6 343 1.020 43.787 23.807 56.273 -99.200 -91.000 PHE 347 1.000 39.228 18.420 62.089 -99.200 -91.000 TRP 356 1.040 45.834 29.411 64.547 -99.200 -91.000 TRP6 356 1.020 48.160 29.759 64.232 -99.200 -91.000 TRP 381 1.040 53.424 27.116 48.254 -99.200 -91.000 TRP6 381 1.020 52.024 28.869 48.947 -99.200 -91.000 HIS 385 0.900 47.379 25.844 40.229 -99.200 -91.000 TRP 387 1.040 45.957 17.893 42.692 -99.200 -91.000 TRP6 387 1.020 44.176 17.422 44.177 -99.200 -91.000 TRP 395 1.040 41.849 22.004 26.300 -99.200 -91.000 TRP6 395 1.020 43.485 23.682 26.011 -99.200 -91.000 PHE 396 1.000 33.925 18.167 29.350 -99.200 -91.000 PHE 405 1.000 21.957 18.764 31.635 -99.200 -91.000 TRP 408 1.040 20.121 13.010 33.787 -99.200 -91.000 TRP6 408 1.020 21.709 13.850 35.325 -99.200 -91.000 TRP 409 1.040 21.790 6.126 31.856 -99.200 -91.000 TRP6 409 1.020 23.404 5.491 33.459 -99.200 -91.000 PHE 418 1.000 26.633 16.757 32.948 -99.200 -91.000 PHE 425 1.000 28.049 11.011 27.761 -99.200 -91.000 PHE 428 1.000 30.568 13.129 37.172 -99.200 -91.000 TRP 433 1.040 25.473 -0.542 41.815 -99.200 -91.000 TRP6 433 1.020 24.206 0.302 43.625 -99.200 -91.000 TYR 448 0.840 35.538 11.210 20.800 -99.200 -91.000 TYR 467 0.840 34.520 2.301 17.997 -99.200 -91.000 PHE 476 1.000 31.175 6.364 28.360 -99.200 -91.000 PHE 486 1.000 35.839 12.639 37.519 -99.200 -91.000 HIS 490 0.900 38.270 17.602 25.467 -99.200 -91.000