============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 5 1.000 71.348 33.521 41.944 -99.200 -91.000 TYR 7 0.840 68.010 37.195 39.679 -99.200 -91.000 TYR 39 0.840 74.729 28.425 26.361 -99.200 -91.000 HIS 60 0.900 54.449 30.293 13.756 -99.200 -91.000 PHE 71 1.000 53.276 29.219 29.240 -99.200 -91.000 PHE 79 1.000 57.699 22.342 39.503 -99.200 -91.000 TRP 114 1.040 77.024 22.851 24.996 -99.200 -91.000 TRP6 114 1.020 74.880 22.405 25.915 -99.200 -91.000 TRP 144 1.040 69.823 36.817 33.655 -99.200 -91.000 TRP6 144 1.020 69.026 34.787 32.736 -99.200 -91.000 PHE 148 1.000 64.114 36.443 35.073 -99.200 -91.000 TYR 156 0.840 50.353 37.379 28.829 -99.200 -91.000 HIS 159 0.900 48.245 30.717 26.991 -99.200 -91.000 HIS 166 0.900 51.552 32.973 12.883 -99.200 -91.000 PHE 173 1.000 61.212 42.767 20.883 -99.200 -91.000 PHE 201 1.000 58.171 44.572 19.217 -99.200 -91.000 TYR 217 0.840 37.193 29.768 22.673 -99.200 -91.000 HIS 219 0.900 34.617 41.808 21.996 -99.200 -91.000 HIS 240 0.900 47.171 31.537 33.187 -99.200 -91.000 TYR 260 0.840 32.568 21.648 39.287 -99.200 -91.000 HIS 262 0.900 42.764 25.936 41.033 -99.200 -91.000 HIS 269 0.900 33.051 29.709 35.124 -99.200 -91.000 TYR 270 0.840 34.408 36.626 34.268 -99.200 -91.000 TYR 271 0.840 36.548 34.853 27.048 -99.200 -91.000 PHE 274 1.000 35.010 28.782 26.511 -99.200 -91.000 TYR 277 0.840 30.054 23.824 25.360 -99.200 -91.000 HIS 279 0.900 29.121 19.574 29.477 -99.200 -91.000 PHE 280 1.000 32.374 26.520 31.893 -99.200 -91.000 TYR 284 0.840 36.527 22.721 44.645 -99.200 -91.000 TRP 288 1.040 49.443 30.806 42.252 -99.200 -91.000 TRP6 288 1.020 51.303 29.869 43.365 -99.200 -91.000 TRP 289 1.040 47.984 31.491 47.350 -99.200 -91.000 TRP6 289 1.020 47.557 31.238 49.664 -99.200 -91.000 PHE 295 1.000 44.803 21.778 41.500 -99.200 -91.000 PHE 298 1.000 37.017 18.836 40.928 -99.200 -91.000 TYR 316 0.840 46.949 17.154 44.802 -99.200 -91.000 TYR 321 0.840 44.647 12.614 33.835 -99.200 -91.000 PHE 328 1.000 56.076 16.863 40.292 -99.200 -91.000 HIS 333 0.900 52.330 16.619 28.797 -99.200 -91.000 HIS 341 0.900 40.744 15.387 19.017 -99.200 -91.000 PHE 344 1.000 41.310 17.324 26.865 -99.200 -91.000 HIS 350 0.900 41.774 9.082 37.124 -99.200 -91.000 PHE 369 1.000 31.770 44.403 35.444 -99.200 -91.000 HIS 371 0.900 38.450 45.216 24.552 -99.200 -91.000 PHE 393 1.000 37.227 54.256 37.436 -99.200 -91.000 TYR 407 0.840 49.434 46.574 50.761 -99.200 -91.000 TYR 408 0.840 48.823 43.584 47.156 -99.200 -91.000 PHE 411 1.000 45.329 50.128 48.738 -99.200 -91.000 TYR 429 0.840 40.860 33.478 42.611 -99.200 -91.000 TYR 431 0.840 41.526 42.501 44.923 -99.200 -91.000 TYR 455 0.840 44.975 45.107 24.645 -99.200 -91.000 PHE 468 1.000 36.155 62.009 32.261 -99.200 -91.000 TYR 480 0.840 47.734 52.748 36.789 -99.200 -91.000 TRP 484 1.040 56.310 41.215 41.682 -99.200 -91.000 TRP6 484 1.020 58.086 39.824 40.973 -99.200 -91.000 TYR 485 0.840 54.578 33.111 42.179 -99.200 -91.000 HIS 505 0.900 52.013 53.608 44.548 -99.200 -91.000 PHE 513 1.000 63.304 40.356 37.960 -99.200 -91.000 PHE 526 1.000 59.883 54.002 33.160 -99.200 -91.000 PHE 541 1.000 50.351 53.450 47.403 -99.200 -91.000 PHE 542 1.000 43.656 56.275 47.028 -99.200 -91.000