============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 13 1.000 50.682 64.184 81.363 -99.200 -91.000 TYR 17 0.840 44.335 60.669 74.540 -99.200 -91.000 TYR 26 0.840 37.538 72.503 61.705 -99.200 -91.000 TYR 36 0.840 30.896 71.795 76.973 -99.200 -91.000 PHE 40 1.000 35.434 74.335 72.417 -99.200 -91.000 HIS 43 0.900 41.374 71.926 80.705 -99.200 -91.000 HIS 55 0.900 33.581 87.631 61.025 -99.200 -91.000 PHE 69 1.000 41.731 87.338 73.001 -99.200 -91.000 PHE 78 1.000 56.429 73.755 62.783 -99.200 -91.000 TRP 80 1.040 62.872 68.453 69.702 -99.200 -91.000 TRP6 80 1.020 64.642 68.458 68.123 -99.200 -91.000 PHE 82 1.000 61.476 77.405 64.596 -99.200 -91.000 TYR 85 0.840 66.462 81.490 72.233 -99.200 -91.000 PHE 89 1.000 56.488 78.491 66.237 -99.200 -91.000 PHE 101 1.000 66.676 92.813 60.845 -99.200 -91.000 PHE 109 1.000 67.927 92.073 51.199 -99.200 -91.000 PHE 126 1.000 64.857 80.733 35.862 -99.200 -91.000 PHE 143 1.000 59.342 66.933 46.881 -99.200 -91.000 PHE 144 1.000 58.208 68.590 38.047 -99.200 -91.000 PHE 158 1.000 68.839 80.270 52.535 -99.200 -91.000 PHE 162 1.000 68.571 76.343 48.015 -99.200 -91.000 TYR 164 0.840 63.523 75.098 39.335 -99.200 -91.000 PHE 169 1.000 65.476 74.234 46.120 -99.200 -91.000 PHE 180 1.000 53.838 73.462 56.863 -99.200 -91.000 PHE 182 1.000 55.275 64.439 64.137 -99.200 -91.000 TYR 191 0.840 56.131 66.363 70.353 -99.200 -91.000 PHE 194 1.000 48.906 63.150 76.240 -99.200 -91.000 HIS 200 0.900 62.655 64.029 77.265 -99.200 -91.000 PHE 209 1.000 61.120 65.645 68.345 -99.200 -91.000 PHE 218 1.000 70.832 75.039 53.364 -99.200 -91.000 HIS 225 0.900 79.430 81.523 51.860 -99.200 -91.000 PHE 238 1.000 65.816 88.275 57.603 -99.200 -91.000 PHE 242 1.000 68.897 88.717 63.192 -99.200 -91.000 PHE 257 1.000 67.838 92.844 65.962 -99.200 -91.000 TYR 258 0.840 70.176 86.577 71.212 -99.200 -91.000 PHE 270 1.000 64.780 76.963 53.230 -99.200 -91.000 TYR 283 0.840 43.312 70.806 49.204 -99.200 -91.000 PHE 285 1.000 48.631 74.434 39.491 -99.200 -91.000 HIS 291 0.900 34.814 71.853 41.413 -99.200 -91.000 HIS 299 0.900 42.883 77.276 30.443 -99.200 -91.000 PHE 314 1.000 50.120 91.359 43.183 -99.200 -91.000 TYR 322 0.840 35.908 82.540 37.283 -99.200 -91.000 HIS 328 0.900 40.765 86.521 47.458 -99.200 -91.000 PHE 333 1.000 37.268 72.485 49.055 -99.200 -91.000 PHE 351 1.000 36.328 86.910 73.192 -99.200 -91.000 PHE 354 1.000 32.538 82.696 78.214 -99.200 -91.000 PHE 355 1.000 40.184 85.997 84.980 -99.200 -91.000 TYR 363 0.840 44.936 75.021 69.506 -99.200 -91.000 PHE 375 1.000 30.670 86.411 57.980 -99.200 -91.000 PHE 376 1.000 33.105 82.544 52.841 -99.200 -91.000 PHE 382 1.000 37.464 75.610 43.856 -99.200 -91.000 HIS 386 0.900 31.296 79.690 48.521 -99.200 -91.000 PHE 387 1.000 36.254 84.352 48.608 -99.200 -91.000 PHE 394 1.000 37.975 89.461 45.359 -99.200 -91.000 PHE 400 1.000 40.911 85.030 51.539 -99.200 -91.000 PHE 403 1.000 47.559 85.052 53.246 -99.200 -91.000 PHE 411 1.000 56.846 88.925 59.461 -99.200 -91.000 PHE 421 1.000 47.382 87.662 39.194 -99.200 -91.000 PHE 423 1.000 55.568 81.210 41.698 -99.200 -91.000 PHE 424 1.000 46.937 78.627 42.302 -99.200 -91.000 PHE 431 1.000 52.792 74.160 30.776 -99.200 -91.000 HIS 448 0.900 48.144 62.635 56.788 -99.200 -91.000 PHE 451 1.000 51.155 74.297 61.894 -99.200 -91.000 TYR 458 0.840 47.531 66.531 42.639 -99.200 -91.000 PHE 462 1.000 51.320 70.905 35.532 -99.200 -91.000