============================================================================= 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 25.445 41.978 35.517 -99.200 -91.000 HIS 14 0.900 41.747 32.741 46.470 -99.200 -91.000 PHE 16 1.000 44.003 31.309 51.305 -99.200 -91.000 TRP 18 1.040 49.890 30.272 45.095 -99.200 -91.000 TRP6 18 1.020 50.886 29.354 43.174 -99.200 -91.000 TRP 20 1.040 52.060 40.915 44.838 -99.200 -91.000 TRP6 20 1.020 49.998 39.875 45.303 -99.200 -91.000 TYR 30 0.840 49.394 24.442 35.036 -99.200 -91.000 PHE 36 1.000 43.961 26.565 34.981 -99.200 -91.000 TRP 57 1.040 43.104 31.881 57.208 -99.200 -91.000 TRP6 57 1.020 41.098 32.980 56.608 -99.200 -91.000 TRP 58 1.040 42.326 34.620 61.141 -99.200 -91.000 TRP6 58 1.020 43.040 36.107 62.828 -99.200 -91.000 TYR 61 0.840 40.406 38.241 53.507 -99.200 -91.000 TYR 66 0.840 42.109 51.766 50.982 -99.200 -91.000 PHE 78 1.000 48.687 44.038 42.107 -99.200 -91.000 TYR 93 0.840 39.224 38.322 36.918 -99.200 -91.000 HIS 100 0.900 36.295 44.287 56.887 -99.200 -91.000 TYR 117 0.840 50.339 56.007 64.744 -99.200 -91.000 PHE 125 1.000 42.565 52.615 60.743 -99.200 -91.000 TYR 130 0.840 39.305 55.416 55.101 -99.200 -91.000 TRP 133 1.040 35.561 63.290 59.809 -99.200 -91.000 TRP6 133 1.020 35.426 65.617 60.235 -99.200 -91.000 PHE 135 1.000 36.929 54.014 60.474 -99.200 -91.000 TYR 150 0.840 25.163 37.722 60.881 -99.200 -91.000 TYR 154 0.840 17.790 49.635 58.561 -99.200 -91.000 TYR 173 0.840 37.772 61.569 52.926 -99.200 -91.000 TYR 181 0.840 42.792 49.276 46.970 -99.200 -91.000 PHE 193 1.000 38.728 45.963 41.341 -99.200 -91.000 HIS 200 0.900 28.721 41.289 57.217 -99.200 -91.000 TRP 202 1.040 23.134 49.868 54.142 -99.200 -91.000 TRP6 202 1.020 20.941 49.059 54.456 -99.200 -91.000 HIS 214 0.900 40.202 55.598 36.128 -99.200 -91.000 TRP 220 1.040 47.614 43.781 28.501 -99.200 -91.000 TRP6 220 1.020 48.272 45.298 30.180 -99.200 -91.000 PHE 221 1.000 41.392 43.852 30.239 -99.200 -91.000 PHE 228 1.000 33.507 38.557 36.719 -99.200 -91.000 PHE 230 1.000 34.878 37.364 41.825 -99.200 -91.000 TYR 246 0.840 24.271 42.590 48.332 -99.200 -91.000 PHE 247 1.000 20.572 38.228 41.599 -99.200 -91.000 PHE 255 1.000 29.959 31.649 49.885 -99.200 -91.000 TYR 257 0.840 27.642 24.732 41.650 -99.200 -91.000 TRP 268 1.040 27.294 13.043 54.756 -99.200 -91.000 TRP6 268 1.020 28.481 14.846 55.660 -99.200 -91.000 TYR 275 0.840 17.217 12.777 44.942 -99.200 -91.000 TRP 279 1.040 24.173 21.613 39.782 -99.200 -91.000 TRP6 279 1.020 24.025 21.488 42.129 -99.200 -91.000 TRP 283 1.040 19.033 20.768 42.555 -99.200 -91.000 TRP6 283 1.020 19.846 19.568 44.416 -99.200 -91.000 PHE 285 1.000 22.016 25.785 43.484 -99.200 -91.000 PHE 294 1.000 32.227 29.617 45.941 -99.200 -91.000 HIS 298 0.900 39.054 33.180 51.435 -99.200 -91.000 HIS 304 0.900 35.437 27.654 61.570 -99.200 -91.000 PHE 314 1.000 44.041 20.649 50.934 -99.200 -91.000 TRP 315 1.040 42.475 19.069 54.310 -99.200 -91.000 TRP6 315 1.020 44.676 18.477 54.973 -99.200 -91.000 TYR 320 0.840 38.418 19.831 45.749 -99.200 -91.000 PHE 326 1.000 27.072 17.676 38.359 -99.200 -91.000 HIS 330 0.900 24.877 21.875 35.232 -99.200 -91.000 TYR 332 0.840 23.937 28.023 38.364 -99.200 -91.000 PHE 334 1.000 33.973 32.981 34.842 -99.200 -91.000 TYR 341 0.840 47.840 28.066 53.435 -99.200 -91.000 TRP 343 1.040 45.066 23.823 58.144 -99.200 -91.000 TRP6 343 1.020 43.774 23.706 56.164 -99.200 -91.000 PHE 347 1.000 39.273 18.300 62.101 -99.200 -91.000 TRP 356 1.040 45.813 29.285 64.431 -99.200 -91.000 TRP6 356 1.020 48.129 29.618 64.107 -99.200 -91.000 TRP 381 1.040 53.327 26.970 48.181 -99.200 -91.000 TRP6 381 1.020 51.900 28.705 48.888 -99.200 -91.000 HIS 385 0.900 47.321 25.768 40.190 -99.200 -91.000 TRP 387 1.040 45.873 17.780 42.634 -99.200 -91.000 TRP6 387 1.020 44.113 17.341 44.130 -99.200 -91.000 TRP 395 1.040 41.860 22.007 26.365 -99.200 -91.000 TRP6 395 1.020 43.464 23.727 26.117 -99.200 -91.000 PHE 396 1.000 33.883 18.091 29.373 -99.200 -91.000 PHE 405 1.000 21.970 18.724 31.670 -99.200 -91.000 TRP 408 1.040 20.075 12.906 33.874 -99.200 -91.000 TRP6 408 1.020 21.722 13.819 35.290 -99.200 -91.000 TRP 409 1.040 21.767 6.055 31.830 -99.200 -91.000 TRP6 409 1.020 23.396 5.479 33.439 -99.200 -91.000 PHE 418 1.000 26.541 16.719 32.895 -99.200 -91.000 PHE 425 1.000 27.956 10.982 27.709 -99.200 -91.000 PHE 428 1.000 30.480 13.069 37.119 -99.200 -91.000 TRP 433 1.040 25.498 -0.769 41.789 -99.200 -91.000 TRP6 433 1.020 24.213 0.099 43.582 -99.200 -91.000 TYR 448 0.840 35.484 11.195 20.815 -99.200 -91.000 TYR 467 0.840 34.450 2.238 18.013 -99.200 -91.000 PHE 476 1.000 31.119 6.328 28.350 -99.200 -91.000 PHE 486 1.000 35.795 12.555 37.474 -99.200 -91.000 HIS 490 0.900 38.185 17.554 25.498 -99.200 -91.000