============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 2 0.840 -72.757 44.535 33.262 -99.200 -91.000 PHE 3 1.000 -66.520 42.322 30.368 -99.200 -91.000 HIS 13 0.900 -56.249 46.400 43.154 -99.200 -91.000 TYR 19 0.840 -39.025 47.475 37.846 -99.200 -91.000 TRP 24 1.040 -42.759 48.819 40.388 -99.200 -91.000 TRP6 24 1.020 -43.600 49.197 38.222 -99.200 -91.000 TYR 39 0.840 -67.349 56.204 24.165 -99.200 -91.000 PHE 45 1.000 -53.053 54.739 36.447 -99.200 -91.000 PHE 66 1.000 -24.384 43.265 27.885 -99.200 -91.000 TRP 71 1.040 -31.514 38.379 30.721 -99.200 -91.000 TRP6 71 1.020 -32.714 36.583 31.646 -99.200 -91.000 HIS 93 0.900 -52.624 38.502 35.210 -99.200 -91.000 TYR 113 0.840 -61.160 39.860 24.626 -99.200 -91.000 HIS 120 0.900 -49.295 32.583 25.141 -99.200 -91.000 PHE 123 1.000 -43.377 39.005 25.855 -99.200 -91.000 TYR 125 0.840 -40.398 32.938 16.271 -99.200 -91.000 PHE 126 1.000 -38.722 37.086 18.848 -99.200 -91.000 TRP 163 1.040 -49.894 57.608 18.863 -99.200 -91.000 TRP6 163 1.020 -51.520 57.078 17.232 -99.200 -91.000 TYR 165 0.840 -52.358 47.843 16.275 -99.200 -91.000 TRP 172 1.040 -44.400 42.789 17.286 -99.200 -91.000 TRP6 172 1.020 -44.836 43.779 15.195 -99.200 -91.000 PHE 200 1.000 -40.946 47.388 31.821 -99.200 -91.000 PHE 208 1.000 -37.042 38.704 33.357 -99.200 -91.000 HIS 230 0.900 -25.782 57.461 28.481 -99.200 -91.000 PHE 238 1.000 -39.473 56.172 16.627 -99.200 -91.000 HIS 247 0.900 -34.354 64.735 17.093 -99.200 -91.000 PHE 272 1.000 -53.754 43.057 -11.077 -99.200 -91.000 PHE 277 1.000 -66.925 44.288 -6.779 -99.200 -91.000 TYR 289 0.840 -62.533 52.793 5.873 -99.200 -91.000 PHE 290 1.000 -60.023 44.922 10.325 -99.200 -91.000 HIS 291 0.900 -56.309 51.470 16.779 -99.200 -91.000 PHE 312 1.000 -62.811 48.907 -4.673 -99.200 -91.000 PHE 329 1.000 -63.808 48.943 27.527 -99.200 -91.000 HIS 343 0.900 -53.599 60.676 14.039 -99.200 -91.000 TYR 350 0.840 -52.319 64.957 5.580 -99.200 -91.000 PHE 378 1.000 -66.246 57.742 18.360 -99.200 -91.000 PHE 379 1.000 -62.269 62.722 9.772 -99.200 -91.000 PHE 399 1.000 -50.678 55.541 11.790 -99.200 -91.000 PHE 408 1.000 -54.494 48.168 -11.548 -99.200 -91.000 TYR 423 0.840 -44.145 56.618 4.249 -99.200 -91.000 PHE 430 1.000 -57.306 41.387 -1.625 -99.200 -91.000 TRP 450 1.040 -50.359 40.700 4.162 -99.200 -91.000 TRP6 450 1.020 -50.554 42.997 4.650 -99.200 -91.000 PHE 454 1.000 -54.103 45.766 3.450 -99.200 -91.000 HIS 455 0.900 -55.019 45.328 8.370 -99.200 -91.000 TYR 457 0.840 -49.547 42.229 12.870 -99.200 -91.000 PHE 458 1.000 -47.210 34.629 9.902 -99.200 -91.000 TRP 463 1.040 -44.190 44.817 10.243 -99.200 -91.000 TRP6 463 1.020 -46.077 44.356 8.899 -99.200 -91.000 TYR 466 0.840 -38.101 46.138 -0.016 -99.200 -91.000 TYR 483 0.840 -33.505 43.625 20.241 -99.200 -91.000 HIS 488 0.900 -12.790 35.379 12.582 -99.200 -91.000 TRP 500 1.040 7.514 42.838 7.255 -99.200 -91.000 TRP6 500 1.020 6.524 42.274 5.188 -99.200 -91.000 PHE 501 1.000 8.272 45.101 10.921 -99.200 -91.000