============================================================================= 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. TYR 10 0.840 5.476 95.607 47.705 -99.200 -91.000 PHE 17 1.000 9.849 95.580 56.427 -99.200 -91.000 PHE 19 1.000 14.365 97.392 52.932 -99.200 -91.000 TRP 27 1.040 18.289 89.914 47.493 -99.200 -91.000 TRP6 27 1.020 17.362 88.098 46.271 -99.200 -91.000 TRP 28 1.040 10.094 95.063 50.824 -99.200 -91.000 TRP6 28 1.020 8.885 93.504 52.133 -99.200 -91.000 HIS 29 0.900 10.412 98.087 47.465 -99.200 -91.000 PHE 35 1.000 7.037 85.406 51.672 -99.200 -91.000 TYR 44 0.840 -0.283 81.577 55.104 -99.200 -91.000 TYR 50 0.840 0.789 93.846 57.804 -99.200 -91.000 TYR 52 0.840 4.061 82.968 58.819 -99.200 -91.000 TYR 56 0.840 11.833 87.371 52.208 -99.200 -91.000 TYR 67 0.840 17.821 92.545 42.833 -99.200 -91.000 TRP 75 1.040 26.660 80.899 46.332 -99.200 -91.000 TRP6 75 1.020 28.895 80.123 46.412 -99.200 -91.000 TYR 82 0.840 16.598 82.237 34.640 -99.200 -91.000 PHE 86 1.000 12.303 84.247 48.360 -99.200 -91.000 TYR 99 0.840 10.877 82.249 53.516 -99.200 -91.000 PHE 101 1.000 17.192 81.385 53.944 -99.200 -91.000 HIS 107 0.900 33.854 86.202 56.355 -99.200 -91.000 PHE 115 1.000 34.550 74.792 46.751 -99.200 -91.000 HIS 118 0.900 32.926 77.287 57.131 -99.200 -91.000 TRP 121 1.040 27.644 76.261 60.791 -99.200 -91.000 TRP6 121 1.020 26.507 74.541 61.954 -99.200 -91.000 HIS 126 0.900 21.393 86.574 62.321 -99.200 -91.000 TRP 138 1.040 18.146 63.258 63.692 -99.200 -91.000 TRP6 138 1.020 16.321 62.181 62.627 -99.200 -91.000 PHE 139 1.000 22.269 72.305 59.777 -99.200 -91.000 HIS 141 0.900 24.742 61.754 61.525 -99.200 -91.000 PHE 142 1.000 21.196 63.219 57.871 -99.200 -91.000 HIS 144 0.900 31.528 65.295 60.909 -99.200 -91.000 PHE 155 1.000 42.381 68.217 47.392 -99.200 -91.000 HIS 158 0.900 45.274 76.658 47.475 -99.200 -91.000 PHE 182 1.000 10.547 79.962 61.724 -99.200 -91.000 TYR 187 0.840 15.115 70.982 50.480 -99.200 -91.000 TYR 189 0.840 21.469 70.687 47.082 -99.200 -91.000 HIS 202 0.900 23.610 53.916 47.199 -99.200 -91.000 PHE 206 1.000 20.914 54.904 50.266 -99.200 -91.000 TYR 229 0.840 13.554 51.528 43.069 -99.200 -91.000 TYR 259 0.840 14.990 65.527 48.114 -99.200 -91.000 TRP 274 1.040 3.078 56.082 43.263 -99.200 -91.000 TRP6 274 1.020 3.061 58.243 44.241 -99.200 -91.000 TRP 296 1.040 3.259 60.967 31.540 -99.200 -91.000 TRP6 296 1.020 5.543 61.403 31.953 -99.200 -91.000 TYR 308 0.840 23.284 65.930 35.876 -99.200 -91.000 TYR 312 0.840 25.478 81.053 36.052 -99.200 -91.000 PHE 329 1.000 12.142 56.894 46.369 -99.200 -91.000 HIS 332 0.900 6.573 58.714 56.526 -99.200 -91.000 TYR 343 0.840 10.438 66.866 43.860 -99.200 -91.000 PHE 344 1.000 4.088 64.640 37.358 -99.200 -91.000 PHE 347 1.000 13.878 76.761 33.950 -99.200 -91.000 PHE 361 1.000 -4.256 66.581 40.350 -99.200 -91.000 PHE 362 1.000 -4.550 73.157 41.233 -99.200 -91.000 TRP 367 1.040 -8.472 69.983 45.843 -99.200 -91.000 TRP6 367 1.020 -6.172 69.537 45.541 -99.200 -91.000 TYR 374 0.840 -1.685 77.699 39.612 -99.200 -91.000 TYR 381 0.840 2.069 85.029 42.478 -99.200 -91.000 TYR 382 0.840 7.010 86.680 37.822 -99.200 -91.000 HIS 384 0.900 3.581 95.849 34.716 -99.200 -91.000 HIS 387 0.900 0.539 87.628 32.153 -99.200 -91.000 TYR 392 0.840 10.769 83.364 32.827 -99.200 -91.000 HIS 394 0.900 3.530 76.922 36.299 -99.200 -91.000 TYR 396 0.840 11.039 71.966 41.924 -99.200 -91.000 PHE 399 1.000 0.057 63.143 43.523 -99.200 -91.000 TYR 401 0.840 -3.619 59.085 47.624 -99.200 -91.000 TYR 407 0.840 -0.771 65.717 51.671 -99.200 -91.000 TYR 411 0.840 8.238 72.552 45.050 -99.200 -91.000 PHE 415 1.000 15.833 88.232 40.686 -99.200 -91.000 TRP 420 1.040 12.533 94.543 38.909 -99.200 -91.000 TRP6 420 1.020 13.533 94.951 41.000 -99.200 -91.000