============================================================================= 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. PHE 18 1.000 -34.231 -17.052 59.626 -99.200 -91.000 PHE 25 1.000 -44.583 -17.560 76.439 -99.200 -91.000 TYR 30 0.840 -56.391 -27.005 73.755 -99.200 -91.000 PHE 40 1.000 -64.534 -42.825 73.239 -99.200 -91.000 TRP 49 1.040 -51.143 -22.770 86.016 -99.200 -91.000 TRP6 49 1.020 -51.874 -22.569 83.783 -99.200 -91.000 TRP 53 1.040 -47.158 -25.350 81.771 -99.200 -91.000 TRP6 53 1.020 -48.411 -27.250 82.368 -99.200 -91.000 TYR 58 0.840 -42.694 -28.387 69.603 -99.200 -91.000 PHE 70 1.000 -43.068 -46.422 51.910 -99.200 -91.000 PHE 73 1.000 -38.815 -41.894 52.055 -99.200 -91.000 HIS 74 0.900 -37.167 -36.045 56.453 -99.200 -91.000 TRP 79 1.040 -45.352 -36.139 56.130 -99.200 -91.000 TRP6 79 1.020 -45.926 -33.865 56.017 -99.200 -91.000 TYR 91 0.840 -50.863 -30.599 77.710 -99.200 -91.000 TRP 95 1.040 -43.015 -20.828 67.973 -99.200 -91.000 TRP6 95 1.020 -44.682 -22.452 67.548 -99.200 -91.000 TRP 109 1.040 -50.486 -26.007 61.379 -99.200 -91.000 TRP6 109 1.020 -50.667 -25.596 59.063 -99.200 -91.000 TYR 111 0.840 -52.758 -31.902 64.792 -99.200 -91.000 PHE 115 1.000 -60.970 -34.083 60.086 -99.200 -91.000 HIS 123 0.900 -37.667 -28.725 61.504 -99.200 -91.000 TYR 125 0.840 -47.539 -29.467 60.963 -99.200 -91.000 PHE 129 1.000 -37.700 -21.448 61.108 -99.200 -91.000 TYR 143 0.840 -56.980 -31.778 65.314 -99.200 -91.000 PHE 150 1.000 -62.478 -35.790 64.815 -99.200 -91.000 PHE 166 1.000 -68.181 -29.068 70.066 -99.200 -91.000 TRP 174 1.040 -55.576 -20.558 76.383 -99.200 -91.000 TRP6 174 1.020 -53.653 -19.512 75.487 -99.200 -91.000 PHE 182 1.000 -48.987 -15.472 75.889 -99.200 -91.000 PHE 192 1.000 -51.228 -21.000 59.307 -99.200 -91.000 HIS 204 0.900 -62.973 -24.389 63.831 -99.200 -91.000 HIS 211 0.900 -69.901 -14.832 62.820 -99.200 -91.000 PHE 214 1.000 -62.748 -18.207 61.958 -99.200 -91.000 PHE 224 1.000 -68.282 -27.929 53.629 -99.200 -91.000 TRP 228 1.040 -60.280 -36.119 51.752 -99.200 -91.000 TRP6 228 1.020 -59.966 -34.554 53.497 -99.200 -91.000 TYR 234 0.840 -76.305 -46.801 57.436 -99.200 -91.000 PHE 275 1.000 -58.181 -54.497 61.307 -99.200 -91.000 TYR 279 0.840 -60.488 -53.183 50.181 -99.200 -91.000 PHE 287 1.000 -64.134 -44.479 64.571 -99.200 -91.000 PHE 295 1.000 -67.241 -27.299 64.982 -99.200 -91.000 PHE 309 1.000 -70.642 -19.182 53.277 -99.200 -91.000 PHE 326 1.000 -53.201 -39.247 49.821 -99.200 -91.000 TYR 329 0.840 -48.656 -44.653 52.337 -99.200 -91.000 PHE 334 1.000 -49.039 -46.026 40.842 -99.200 -91.000 PHE 347 1.000 -56.566 -45.590 35.392 -99.200 -91.000 PHE 354 1.000 -56.048 -44.598 45.637 -99.200 -91.000 PHE 355 1.000 -62.291 -43.428 42.764 -99.200 -91.000 PHE 361 1.000 -72.274 -45.473 34.028 -99.200 -91.000 PHE 368 1.000 -65.358 -42.047 27.524 -99.200 -91.000 HIS 369 0.900 -62.930 -36.498 32.139 -99.200 -91.000 TYR 370 0.840 -59.257 -37.989 35.601 -99.200 -91.000 TRP 373 1.040 -53.767 -43.084 27.108 -99.200 -91.000 TRP6 373 1.020 -53.915 -42.116 29.244 -99.200 -91.000 TYR 380 0.840 -53.397 -47.055 30.713 -99.200 -91.000 TYR 391 0.840 -63.498 -38.856 44.687 -99.200 -91.000 PHE 393 1.000 -56.346 -34.293 49.089 -99.200 -91.000 PHE 400 1.000 -64.932 -23.539 51.241 -99.200 -91.000 PHE 404 1.000 -66.462 -18.155 52.020 -99.200 -91.000 TRP 407 1.040 -73.969 -17.549 49.132 -99.200 -91.000 TRP6 407 1.020 -76.167 -16.931 49.758 -99.200 -91.000 PHE 412 1.000 -57.495 -12.316 47.484 -99.200 -91.000 PHE 413 1.000 -58.046 -22.673 44.255 -99.200 -91.000 TYR 414 0.840 -52.341 -22.202 47.735 -99.200 -91.000 TYR 415 0.840 -51.911 -26.208 39.692 -99.200 -91.000 PHE 416 1.000 -45.892 -25.043 46.694 -99.200 -91.000 HIS 418 0.900 -39.794 -25.271 43.632 -99.200 -91.000 TRP 425 1.040 -42.197 -38.613 49.699 -99.200 -91.000 TRP6 425 1.020 -43.122 -40.662 50.422 -99.200 -91.000 TRP 428 1.040 -42.783 -42.162 40.717 -99.200 -91.000 TRP6 428 1.020 -44.940 -42.253 41.675 -99.200 -91.000 HIS 433 0.900 -52.170 -33.901 50.930 -99.200 -91.000 TYR 435 0.840 -43.583 -33.656 51.268 -99.200 -91.000 PHE 439 1.000 -40.778 -24.286 49.209 -99.200 -91.000 PHE 441 1.000 -46.298 -23.606 59.646 -99.200 -91.000 TYR 451 0.840 -35.778 -26.115 52.191 -99.200 -91.000 TRP 466 1.040 -50.082 -18.640 53.505 -99.200 -91.000 TRP6 466 1.020 -50.052 -18.741 51.163 -99.200 -91.000 PHE 469 1.000 -56.426 -14.225 53.570 -99.200 -91.000 TYR 472 0.840 -51.913 -5.243 56.395 -99.200 -91.000 TRP 485 1.040 -53.868 -14.580 44.603 -99.200 -91.000 TRP6 485 1.020 -52.842 -15.811 46.339 -99.200 -91.000 PHE 488 1.000 -62.161 -18.999 42.103 -99.200 -91.000 TYR 495 0.840 -55.252 -21.350 38.294 -99.200 -91.000 PHE 516 1.000 -65.787 -38.201 35.843 -99.200 -91.000 TRP 517 1.040 -63.065 -35.913 39.287 -99.200 -91.000 TRP6 517 1.020 -63.309 -38.124 40.073 -99.200 -91.000 PHE 520 1.000 -71.186 -39.399 34.915 -99.200 -91.000 PHE 521 1.000 -67.368 -40.885 40.970 -99.200 -91.000