============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. PHE 7 1.000 47.486 0.118 20.552 -99.200 -91.000 PHE 16 1.000 48.704 8.196 31.591 -99.200 -91.000 PHE 27 1.000 43.109 18.624 20.147 -99.200 -91.000 PHE 34 1.000 50.891 9.958 16.151 -99.200 -91.000 PHE 38 1.000 46.249 14.954 15.928 -99.200 -91.000 TYR 41 0.840 40.094 5.503 19.410 -99.200 -91.000 HIS 51 0.900 48.143 21.851 14.465 -99.200 -91.000 TYR 53 0.840 44.475 28.272 4.340 -99.200 -91.000 TYR 63 0.840 36.365 15.837 2.271 -99.200 -91.000 PHE 67 1.000 34.603 15.714 7.801 -99.200 -91.000 PHE 76 1.000 26.512 25.458 27.387 -99.200 -91.000 HIS 77 0.900 21.894 18.271 31.216 -99.200 -91.000 HIS 79 0.900 21.330 25.863 25.726 -99.200 -91.000 PHE 86 1.000 26.266 24.500 23.263 -99.200 -91.000 TRP 92 1.040 22.519 23.504 12.634 -99.200 -91.000 TRP6 92 1.020 23.468 23.034 10.519 -99.200 -91.000 PHE 98 1.000 12.201 32.771 11.223 -99.200 -91.000 TYR 106 0.840 14.529 42.283 14.274 -99.200 -91.000 HIS 120 0.900 24.417 58.635 25.500 -99.200 -91.000 PHE 121 1.000 22.192 54.172 26.575 -99.200 -91.000 PHE 134 1.000 37.176 50.885 34.454 -99.200 -91.000 PHE 138 1.000 31.087 40.602 35.454 -99.200 -91.000 PHE 153 1.000 15.465 38.305 25.528 -99.200 -91.000 HIS 156 0.900 19.614 50.300 27.132 -99.200 -91.000 PHE 157 1.000 18.513 43.512 30.574 -99.200 -91.000 TYR 159 0.840 26.320 50.054 30.330 -99.200 -91.000 PHE 164 1.000 23.084 44.503 31.094 -99.200 -91.000 TYR 169 0.840 28.968 35.570 39.040 -99.200 -91.000 PHE 171 1.000 24.779 35.266 29.103 -99.200 -91.000 PHE 175 1.000 34.553 32.315 26.359 -99.200 -91.000 HIS 176 0.900 37.425 31.475 35.009 -99.200 -91.000 TRP 182 1.040 35.478 18.565 37.388 -99.200 -91.000 TRP6 182 1.020 36.350 16.459 38.069 -99.200 -91.000 TYR 186 0.840 30.178 16.902 32.993 -99.200 -91.000 PHE 189 1.000 37.440 10.060 30.454 -99.200 -91.000 PHE 192 1.000 33.489 5.953 33.294 -99.200 -91.000 HIS 194 0.900 25.233 15.067 35.411 -99.200 -91.000 TYR 195 0.840 23.869 11.692 38.023 -99.200 -91.000 HIS 200 0.900 30.575 17.728 37.718 -99.200 -91.000 TYR 213 0.840 16.223 37.417 31.851 -99.200 -91.000 HIS 221 0.900 9.246 38.819 23.844 -99.200 -91.000 HIS 222 0.900 2.284 31.773 22.846 -99.200 -91.000 HIS 246 0.900 -1.815 24.566 10.241 -99.200 -91.000 TYR 252 0.840 10.780 27.680 14.573 -99.200 -91.000 PHE 265 1.000 20.504 37.667 27.169 -99.200 -91.000 PHE 266 1.000 27.668 31.350 26.977 -99.200 -91.000 TYR 278 0.840 43.341 37.891 25.924 -99.200 -91.000 TYR 286 0.840 52.820 44.875 22.839 -99.200 -91.000 HIS 294 0.900 44.363 57.424 21.951 -99.200 -91.000 TYR 317 0.840 48.525 51.006 13.727 -99.200 -91.000 HIS 323 0.900 40.351 42.427 10.324 -99.200 -91.000 PHE 328 1.000 48.731 38.040 21.208 -99.200 -91.000 HIS 338 0.900 32.240 21.707 12.562 -99.200 -91.000 PHE 346 1.000 40.109 15.485 5.710 -99.200 -91.000 TYR 349 0.840 44.560 9.038 6.647 -99.200 -91.000 TYR 366 0.840 49.085 32.426 17.859 -99.200 -91.000 PHE 371 1.000 48.180 35.565 10.031 -99.200 -91.000 PHE 377 1.000 48.241 43.314 19.078 -99.200 -91.000 HIS 381 0.900 51.619 39.108 12.845 -99.200 -91.000 PHE 382 1.000 45.080 40.138 10.366 -99.200 -91.000 PHE 389 1.000 42.348 44.512 6.667 -99.200 -91.000 TYR 391 0.840 40.398 38.122 3.003 -99.200 -91.000 TYR 394 0.840 46.918 30.820 5.755 -99.200 -91.000 PHE 395 1.000 39.888 37.991 11.104 -99.200 -91.000 PHE 398 1.000 34.037 36.396 13.866 -99.200 -91.000 PHE 416 1.000 35.710 50.571 12.530 -99.200 -91.000 HIS 425 0.900 34.141 60.391 22.993 -99.200 -91.000 PHE 426 1.000 36.402 57.561 28.471 -99.200 -91.000 HIS 443 0.900 41.835 28.778 34.331 -99.200 -91.000 PHE 446 1.000 32.925 26.780 24.612 -99.200 -91.000 TYR 453 0.840 42.462 44.129 32.058 -99.200 -91.000