============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 12 1.000 43.513 -13.387 64.055 -99.200 -91.000 PHE 21 1.000 58.029 -16.241 71.670 -99.200 -91.000 HIS 34 0.900 47.809 -4.987 75.255 -99.200 -91.000 PHE 36 1.000 45.804 -11.679 68.620 -99.200 -91.000 TYR 56 0.840 54.026 -12.442 70.679 -99.200 -91.000 PHE 60 1.000 51.477 2.769 73.552 -99.200 -91.000 PHE 64 1.000 59.004 -10.184 71.178 -99.200 -91.000 TYR 71 0.840 46.028 -23.313 58.487 -99.200 -91.000 TRP 79 1.040 38.737 -19.519 62.064 -99.200 -91.000 TRP6 79 1.020 39.316 -18.302 60.143 -99.200 -91.000 TYR 109 0.840 54.524 -14.769 46.080 -99.200 -91.000 PHE 115 1.000 60.789 -1.008 61.296 -99.200 -91.000 TRP 122 1.040 57.187 3.961 59.101 -99.200 -91.000 TRP6 122 1.020 57.637 4.040 56.781 -99.200 -91.000 HIS 125 0.900 63.098 3.970 62.618 -99.200 -91.000 TRP 131 1.040 63.055 -0.904 56.586 -99.200 -91.000 TRP6 131 1.020 64.295 -0.470 54.612 -99.200 -91.000 TRP 155 1.040 53.487 -19.666 57.211 -99.200 -91.000 TRP6 155 1.020 52.538 -18.039 55.796 -99.200 -91.000 PHE 165 1.000 64.303 1.856 49.676 -99.200 -91.000 PHE 169 1.000 62.792 5.169 44.704 -99.200 -91.000 PHE 177 1.000 60.759 -1.454 50.347 -99.200 -91.000 TYR 194 0.840 54.179 -7.186 47.974 -99.200 -91.000 PHE 206 1.000 58.746 9.052 47.965 -99.200 -91.000 TYR 211 0.840 57.111 -3.441 37.818 -99.200 -91.000 TRP 219 1.040 60.472 -8.395 44.600 -99.200 -91.000 TRP6 219 1.020 58.098 -8.395 44.558 -99.200 -91.000 PHE 221 1.000 61.575 -0.368 45.015 -99.200 -91.000 PHE 228 1.000 57.898 14.663 48.590 -99.200 -91.000 TRP 238 1.040 37.639 0.237 36.947 -99.200 -91.000 TRP6 238 1.020 35.874 -0.996 37.928 -99.200 -91.000 TYR 256 0.840 48.386 10.318 43.089 -99.200 -91.000 TRP 265 1.040 52.091 6.325 40.097 -99.200 -91.000 TRP6 265 1.020 51.623 6.082 42.395 -99.200 -91.000 HIS 274 0.900 41.726 15.664 46.618 -99.200 -91.000 TRP 276 1.040 35.459 7.007 50.217 -99.200 -91.000 TRP6 276 1.020 35.933 6.096 48.095 -99.200 -91.000 PHE 291 1.000 40.446 1.200 45.797 -99.200 -91.000 PHE 304 1.000 37.988 3.670 50.763 -99.200 -91.000 HIS 306 0.900 38.902 6.199 56.266 -99.200 -91.000 TRP 314 1.040 43.751 6.276 69.457 -99.200 -91.000 TRP6 314 1.020 44.267 8.248 70.668 -99.200 -91.000 HIS 320 0.900 29.216 4.181 57.046 -99.200 -91.000 TRP 322 1.040 31.202 4.895 51.053 -99.200 -91.000 TRP6 322 1.020 32.479 5.096 53.034 -99.200 -91.000 PHE 330 1.000 24.147 1.463 48.345 -99.200 -91.000 TYR 344 0.840 45.907 0.455 60.388 -99.200 -91.000 TYR 349 0.840 31.389 -11.892 46.262 -99.200 -91.000 TYR 355 0.840 33.152 -14.915 54.543 -99.200 -91.000 HIS 358 0.900 35.621 -4.458 62.172 -99.200 -91.000 TYR 366 0.840 44.089 -1.084 69.011 -99.200 -91.000 PHE 370 1.000 35.239 -14.919 59.647 -99.200 -91.000 TRP 387 1.040 24.243 1.235 40.779 -99.200 -91.000 TRP6 387 1.020 26.328 0.824 41.790 -99.200 -91.000 HIS 393 0.900 14.207 1.552 30.368 -99.200 -91.000 PHE 417 1.000 17.106 9.385 34.715 -99.200 -91.000 HIS 420 0.900 6.471 9.426 38.029 -99.200 -91.000 TRP 427 1.040 13.525 14.496 41.631 -99.200 -91.000 TRP6 427 1.020 13.891 16.541 40.497 -99.200 -91.000 TYR 431 0.840 21.933 4.850 37.388 -99.200 -91.000 PHE 450 1.000 11.419 22.598 41.420 -99.200 -91.000 TRP 459 1.040 21.683 15.202 42.734 -99.200 -91.000 TRP6 459 1.020 21.701 14.742 40.450 -99.200 -91.000 TYR 470 0.840 26.609 13.178 42.836 -99.200 -91.000 PHE 472 1.000 31.045 13.473 39.118 -99.200 -91.000 TYR 475 0.840 39.881 16.689 35.557 -99.200 -91.000 PHE 477 1.000 29.224 20.533 35.842 -99.200 -91.000 TYR 513 0.840 13.259 31.607 34.453 -99.200 -91.000 TRP 519 1.040 17.159 30.276 26.690 -99.200 -91.000 TRP6 519 1.020 15.881 29.075 28.328 -99.200 -91.000 TYR 523 0.840 28.563 31.004 29.267 -99.200 -91.000 TRP 534 1.040 12.896 31.934 27.900 -99.200 -91.000 TRP6 534 1.020 10.897 32.274 29.123 -99.200 -91.000 HIS 537 0.900 2.467 28.293 30.096 -99.200 -91.000 TYR 540 0.840 12.293 26.275 25.362 -99.200 -91.000 HIS 541 0.900 18.263 17.732 26.158 -99.200 -91.000 TYR 554 0.840 26.037 22.306 24.113 -99.200 -91.000 HIS 578 0.900 23.788 24.339 45.811 -99.200 -91.000 PHE 579 1.000 25.987 19.245 39.940 -99.200 -91.000 TYR 580 0.840 21.750 27.018 40.307 -99.200 -91.000 TYR 603 0.840 25.513 11.379 31.105 -99.200 -91.000 PHE 616 1.000 16.593 18.682 20.648 -99.200 -91.000