============================================================================= 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 19 1.000 20.960 38.839 27.464 -99.200 -91.000 PHE 26 1.000 20.527 28.806 44.214 -99.200 -91.000 TYR 31 0.840 28.658 15.927 41.729 -99.200 -91.000 PHE 41 1.000 43.793 6.324 41.326 -99.200 -91.000 TRP 50 1.040 25.100 21.901 54.059 -99.200 -91.000 TRP6 50 1.020 25.154 20.794 51.966 -99.200 -91.000 TRP 54 1.040 28.166 25.170 49.652 -99.200 -91.000 TRP6 54 1.020 29.924 23.781 50.409 -99.200 -91.000 TYR 59 0.840 31.517 29.533 37.477 -99.200 -91.000 PHE 70 1.000 49.271 26.936 19.693 -99.200 -91.000 PHE 73 1.000 45.533 31.740 19.691 -99.200 -91.000 HIS 74 0.900 39.801 34.118 24.265 -99.200 -91.000 TRP 79 1.040 39.022 25.807 23.972 -99.200 -91.000 TRP6 79 1.020 36.664 25.527 23.941 -99.200 -91.000 TYR 91 0.840 32.880 21.244 45.499 -99.200 -91.000 TRP 95 1.040 24.028 30.040 35.963 -99.200 -91.000 TRP6 95 1.020 25.514 28.280 35.408 -99.200 -91.000 TRP 109 1.040 28.407 22.021 29.185 -99.200 -91.000 TRP6 109 1.020 27.969 21.835 26.852 -99.200 -91.000 TYR 111 0.840 33.910 19.177 32.491 -99.200 -91.000 PHE 115 1.000 35.325 10.668 27.765 -99.200 -91.000 HIS 123 0.900 32.610 34.438 28.816 -99.200 -91.000 TYR 125 0.840 32.025 24.477 28.696 -99.200 -91.000 PHE 129 1.000 25.027 35.184 28.715 -99.200 -91.000 TYR 143 0.840 33.367 14.934 33.202 -99.200 -91.000 PHE 150 1.000 36.613 8.936 32.665 -99.200 -91.000 PHE 166 1.000 29.444 4.089 38.004 -99.200 -91.000 TRP 174 1.040 22.366 17.825 44.458 -99.200 -91.000 TRP6 174 1.020 21.468 19.723 43.370 -99.200 -91.000 PHE 182 1.000 18.208 24.360 43.956 -99.200 -91.000 PHE 192 1.000 23.248 21.960 27.327 -99.200 -91.000 HIS 204 0.900 25.579 9.702 31.948 -99.200 -91.000 HIS 211 0.900 15.534 3.676 30.729 -99.200 -91.000 PHE 214 1.000 19.409 10.395 29.841 -99.200 -91.000 PHE 224 1.000 28.870 3.784 21.405 -99.200 -91.000 TRP 228 1.040 37.263 11.013 19.637 -99.200 -91.000 TRP6 228 1.020 35.737 11.598 21.363 -99.200 -91.000 TYR 234 0.840 46.665 -5.960 25.186 -99.200 -91.000 PHE 275 1.000 55.947 11.499 29.612 -99.200 -91.000 TYR 279 0.840 52.284 3.954 18.488 -99.200 -91.000 PHE 287 1.000 45.456 6.861 32.356 -99.200 -91.000 PHE 295 1.000 27.946 5.201 32.844 -99.200 -91.000 PHE 309 1.000 19.374 2.540 21.166 -99.200 -91.000 PHE 326 1.000 40.996 17.927 17.655 -99.200 -91.000 TYR 329 0.840 46.837 21.957 20.150 -99.200 -91.000 PHE 334 1.000 48.393 21.133 8.617 -99.200 -91.000 PHE 347 1.000 46.925 13.872 3.202 -99.200 -91.000 PHE 354 1.000 46.131 14.497 13.553 -99.200 -91.000 PHE 355 1.000 44.221 8.293 10.672 -99.200 -91.000 PHE 361 1.000 45.393 -1.808 2.009 -99.200 -91.000 PHE 368 1.000 42.451 5.402 -4.885 -99.200 -91.000 HIS 369 0.900 37.195 8.111 0.215 -99.200 -91.000 TYR 370 0.840 39.229 11.892 3.418 -99.200 -91.000 TRP 373 1.040 45.054 16.620 -5.067 -99.200 -91.000 TRP6 373 1.020 44.049 16.761 -2.935 -99.200 -91.000 TYR 382 0.840 48.771 16.729 -1.299 -99.200 -91.000 TYR 393 0.840 39.692 7.358 12.560 -99.200 -91.000 PHE 395 1.000 36.080 15.224 17.059 -99.200 -91.000 PHE 402 1.000 24.369 7.810 19.367 -99.200 -91.000 PHE 406 1.000 18.878 6.827 20.360 -99.200 -91.000 TRP 409 1.040 17.467 -0.447 17.304 -99.200 -91.000 TRP6 409 1.020 16.639 -2.635 17.718 -99.200 -91.000 PHE 414 1.000 13.853 16.163 15.626 -99.200 -91.000 PHE 415 1.000 24.279 14.760 12.119 -99.200 -91.000 TYR 416 0.840 24.322 20.532 15.573 -99.200 -91.000 TYR 417 0.840 28.295 20.409 7.688 -99.200 -91.000 PHE 418 1.000 27.898 26.580 14.534 -99.200 -91.000 HIS 420 0.900 28.602 32.533 11.964 -99.200 -91.000 TRP 427 1.040 41.668 28.739 17.577 -99.200 -91.000 TRP6 427 1.020 43.725 27.670 18.065 -99.200 -91.000 TRP 430 1.040 45.274 27.673 8.666 -99.200 -91.000 TRP6 430 1.020 45.072 25.461 9.501 -99.200 -91.000 HIS 435 0.900 36.007 19.383 18.748 -99.200 -91.000 TYR 437 0.840 36.495 28.032 19.037 -99.200 -91.000 PHE 441 1.000 27.738 31.681 17.192 -99.200 -91.000 PHE 443 1.000 26.301 26.365 27.640 -99.200 -91.000 TYR 453 0.840 29.856 36.582 20.052 -99.200 -91.000 TRP 468 1.040 21.166 23.015 21.471 -99.200 -91.000 TRP6 468 1.020 21.270 22.966 19.094 -99.200 -91.000 PHE 471 1.000 16.021 17.059 21.518 -99.200 -91.000 TYR 474 0.840 7.537 22.760 24.464 -99.200 -91.000 TRP 487 1.040 16.697 19.611 12.590 -99.200 -91.000 TRP6 487 1.020 18.021 20.593 14.293 -99.200 -91.000 PHE 490 1.000 20.310 10.946 10.056 -99.200 -91.000 TYR 497 0.840 23.080 17.559 6.165 -99.200 -91.000 PHE 518 1.000 38.896 5.430 3.688 -99.200 -91.000 TRP 519 1.040 36.868 8.354 7.353 -99.200 -91.000 TRP6 519 1.020 39.124 7.848 7.901 -99.200 -91.000 PHE 522 1.000 39.381 -0.068 3.534 -99.200 -91.000 PHE 523 1.000 41.280 3.570 8.840 -99.200 -91.000