============================================================================= 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 20 1.000 -50.266 -36.632 4.219 -99.200 -91.000 PHE 27 1.000 -51.798 -26.381 -12.614 -99.200 -91.000 TYR 32 0.840 -44.908 -12.906 -9.923 -99.200 -91.000 PHE 42 1.000 -31.021 -1.763 -9.420 -99.200 -91.000 TRP 51 1.040 -47.992 -18.914 -22.186 -99.200 -91.000 TRP6 51 1.020 -48.317 -18.244 -19.948 -99.200 -91.000 TRP 55 1.040 -44.680 -22.300 -17.915 -99.200 -91.000 TRP6 55 1.020 -43.068 -20.712 -18.535 -99.200 -91.000 TYR 60 0.840 -40.790 -26.079 -5.711 -99.200 -91.000 PHE 72 1.000 -23.281 -22.057 11.974 -99.200 -91.000 PHE 75 1.000 -26.856 -27.159 11.848 -99.200 -91.000 HIS 76 0.900 -32.113 -29.875 7.153 -99.200 -91.000 TRP 81 1.040 -33.787 -21.841 7.757 -99.200 -91.000 TRP6 81 1.020 -36.137 -21.761 7.890 -99.200 -91.000 TYR 93 0.840 -40.308 -17.626 -13.854 -99.200 -91.000 TRP 97 1.040 -48.241 -27.259 -4.146 -99.200 -91.000 TRP6 97 1.020 -46.978 -25.333 -3.642 -99.200 -91.000 TRP 111 1.040 -44.695 -18.921 2.480 -99.200 -91.000 TRP6 111 1.020 -45.173 -18.801 4.792 -99.200 -91.000 TYR 113 0.840 -39.383 -15.502 -0.970 -99.200 -91.000 PHE 117 1.000 -38.934 -7.054 3.773 -99.200 -91.000 HIS 125 0.900 -39.557 -30.921 2.445 -99.200 -91.000 TYR 127 0.840 -40.771 -21.085 2.913 -99.200 -91.000 PHE 131 1.000 -46.662 -32.321 2.828 -99.200 -91.000 TYR 145 0.840 -40.372 -11.385 -1.458 -99.200 -91.000 PHE 152 1.000 -37.578 -5.176 -0.887 -99.200 -91.000 PHE 168 1.000 -45.219 -0.977 -6.150 -99.200 -91.000 TRP 176 1.040 -51.066 -15.025 -12.559 -99.200 -91.000 TRP6 176 1.020 -51.768 -17.096 -11.676 -99.200 -91.000 PHE 184 1.000 -54.726 -22.430 -12.066 -99.200 -91.000 PHE 194 1.000 -49.773 -19.181 4.585 -99.200 -91.000 HIS 206 0.900 -48.852 -6.949 -0.040 -99.200 -91.000 HIS 213 0.900 -59.568 -2.110 0.981 -99.200 -91.000 PHE 216 1.000 -54.842 -8.432 1.829 -99.200 -91.000 PHE 226 1.000 -46.461 -1.121 10.229 -99.200 -91.000 TRP 230 1.040 -36.843 -7.208 12.085 -99.200 -91.000 TRP6 230 1.020 -38.282 -7.865 10.343 -99.200 -91.000 TYR 236 0.840 -29.512 10.567 6.364 -99.200 -91.000 PHE 277 1.000 -18.314 -5.615 2.517 -99.200 -91.000 TYR 281 0.840 -20.264 -3.259 13.804 -99.200 -91.000 PHE 289 1.000 -29.341 -1.836 -0.699 -99.200 -91.000 PHE 297 1.000 -46.817 -2.236 -1.177 -99.200 -91.000 PHE 311 1.000 -55.478 -0.470 10.550 -99.200 -91.000 PHE 328 1.000 -32.337 -13.572 14.130 -99.200 -91.000 TYR 331 0.840 -26.091 -16.973 11.564 -99.200 -91.000 PHE 336 1.000 -24.826 -16.310 23.116 -99.200 -91.000 PHE 349 1.000 -26.794 -8.994 28.601 -99.200 -91.000 PHE 356 1.000 -27.666 -9.684 18.298 -99.200 -91.000 PHE 357 1.000 -30.044 -3.881 21.107 -99.200 -91.000 PHE 363 1.000 -30.059 6.387 29.806 -99.200 -91.000 PHE 370 1.000 -32.001 -1.017 36.343 -99.200 -91.000 HIS 371 0.900 -36.978 -4.581 31.647 -99.200 -91.000 TYR 372 0.840 -34.791 -7.864 28.274 -99.200 -91.000 TRP 375 1.040 -28.714 -12.252 36.753 -99.200 -91.000 TRP6 375 1.020 -29.694 -12.275 34.626 -99.200 -91.000 TYR 382 0.840 -24.782 -11.786 33.173 -99.200 -91.000 TYR 393 0.840 -34.785 -3.565 19.177 -99.200 -91.000 PHE 395 1.000 -37.764 -11.468 14.788 -99.200 -91.000 PHE 402 1.000 -50.071 -5.212 12.556 -99.200 -91.000 PHE 406 1.000 -55.612 -4.851 11.796 -99.200 -91.000 TRP 409 1.040 -57.765 2.423 14.676 -99.200 -91.000 TRP6 409 1.020 -58.793 4.436 14.039 -99.200 -91.000 PHE 414 1.000 -59.531 -14.748 16.309 -99.200 -91.000 PHE 415 1.000 -49.559 -12.191 19.596 -99.200 -91.000 TYR 416 0.840 -48.842 -17.823 16.126 -99.200 -91.000 TYR 417 0.840 -44.842 -17.463 24.143 -99.200 -91.000 PHE 418 1.000 -44.751 -23.540 17.232 -99.200 -91.000 HIS 420 0.900 -43.438 -29.501 20.291 -99.200 -91.000 TRP 427 1.040 -30.768 -24.451 14.163 -99.200 -91.000 TRP6 427 1.020 -28.948 -23.120 13.481 -99.200 -91.000 TRP 430 1.040 -27.375 -23.179 23.184 -99.200 -91.000 TRP6 430 1.020 -27.672 -21.041 22.245 -99.200 -91.000 HIS 435 0.900 -37.325 -15.661 12.952 -99.200 -91.000 TYR 437 0.840 -35.842 -24.140 12.682 -99.200 -91.000 PHE 441 1.000 -44.501 -28.714 14.694 -99.200 -91.000 PHE 443 1.000 -46.258 -23.503 4.227 -99.200 -91.000 TYR 453 0.840 -41.672 -33.271 11.716 -99.200 -91.000 TRP 468 1.040 -51.903 -20.773 10.320 -99.200 -91.000 TRP6 468 1.020 -51.805 -20.759 12.664 -99.200 -91.000 PHE 471 1.000 -57.423 -15.427 10.293 -99.200 -91.000 TYR 474 0.840 -65.329 -21.662 7.358 -99.200 -91.000 TRP 487 1.040 -56.595 -17.906 19.210 -99.200 -91.000 TRP6 487 1.020 -55.208 -18.659 17.463 -99.200 -91.000 PHE 490 1.000 -53.917 -8.866 21.670 -99.200 -91.000 TYR 497 0.840 -50.298 -15.101 25.561 -99.200 -91.000 PHE 518 1.000 -35.869 -1.434 28.038 -99.200 -91.000 TRP 519 1.040 -37.584 -4.599 24.575 -99.200 -91.000 TRP6 519 1.020 -35.472 -3.902 23.791 -99.200 -91.000 PHE 522 1.000 -35.807 4.106 28.927 -99.200 -91.000 PHE 523 1.000 -33.595 0.624 22.900 -99.200 -91.000