============================================================================= 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 11 1.000 64.520 -8.180 67.804 -99.200 -91.000 PHE 20 1.000 62.067 -23.059 74.620 -99.200 -91.000 HIS 32 0.900 72.279 -19.911 64.539 -99.200 -91.000 PHE 34 1.000 67.000 -12.857 68.010 -99.200 -91.000 TYR 54 0.840 63.759 -20.293 70.850 -99.200 -91.000 PHE 58 1.000 66.519 -26.162 57.151 -99.200 -91.000 TYR 69 0.840 57.088 -4.235 75.670 -99.200 -91.000 TRP 77 1.040 64.614 -1.555 71.849 -99.200 -91.000 TRP6 77 1.020 62.961 -1.483 70.167 -99.200 -91.000 TYR 107 0.840 43.890 -7.450 65.276 -99.200 -91.000 TYR 113 0.840 54.493 -24.901 58.245 -99.200 -91.000 TYR 119 0.840 63.819 -24.437 52.627 -99.200 -91.000 TRP 120 1.040 55.995 -21.870 52.661 -99.200 -91.000 TRP6 120 1.020 53.907 -21.255 51.785 -99.200 -91.000 HIS 123 0.900 55.606 -28.648 53.948 -99.200 -91.000 TRP 129 1.040 49.580 -24.096 56.879 -99.200 -91.000 TRP6 129 1.020 47.292 -24.024 56.361 -99.200 -91.000 TRP 153 1.040 52.420 -10.610 72.826 -99.200 -91.000 TRP6 153 1.020 51.966 -10.034 70.579 -99.200 -91.000 PHE 162 1.000 37.366 -17.714 59.609 -99.200 -91.000 PHE 163 1.000 44.123 -22.421 52.538 -99.200 -91.000 HIS 171 0.900 40.927 -29.362 43.914 -99.200 -91.000 PHE 175 1.000 45.862 -18.724 54.835 -99.200 -91.000 TYR 192 0.840 47.321 -10.307 58.756 -99.200 -91.000 PHE 204 1.000 47.464 -19.179 44.790 -99.200 -91.000 PHE 208 1.000 43.066 -14.915 55.944 -99.200 -91.000 TYR 209 0.840 38.115 -9.154 52.537 -99.200 -91.000 TRP 217 1.040 40.567 -13.481 59.795 -99.200 -91.000 TRP6 217 1.020 41.990 -11.673 59.288 -99.200 -91.000 PHE 219 1.000 42.180 -16.874 51.749 -99.200 -91.000 PHE 226 1.000 49.205 -20.138 39.391 -99.200 -91.000 TRP 236 1.040 49.069 6.077 45.970 -99.200 -91.000 TRP6 236 1.020 50.604 7.328 47.251 -99.200 -91.000 TYR 248 0.840 65.603 -18.244 41.147 -99.200 -91.000 TYR 254 0.840 49.932 -8.591 40.424 -99.200 -91.000 TRP 263 1.040 44.585 -9.576 43.432 -99.200 -91.000 TRP6 263 1.020 46.632 -9.845 44.563 -99.200 -91.000 TRP 274 1.040 61.960 -0.912 43.418 -99.200 -91.000 TRP6 274 1.020 59.739 -0.280 43.869 -99.200 -91.000 PHE 289 1.000 54.739 -0.790 48.341 -99.200 -91.000 PHE 302 1.000 60.415 -2.154 47.252 -99.200 -91.000 HIS 304 0.900 64.339 -6.866 46.773 -99.200 -91.000 PHE 308 1.000 75.460 -4.548 43.744 -99.200 -91.000 TRP 312 1.040 67.449 -17.970 48.769 -99.200 -91.000 TRP6 312 1.020 68.330 -19.857 47.672 -99.200 -91.000 TRP 320 1.040 64.555 1.437 45.963 -99.200 -91.000 TRP6 320 1.020 65.472 2.279 43.964 -99.200 -91.000 TYR 328 0.840 66.302 10.392 45.698 -99.200 -91.000 TYR 342 0.840 63.013 -12.007 54.523 -99.200 -91.000 TYR 347 0.840 57.821 10.019 58.981 -99.200 -91.000 TYR 353 0.840 62.964 5.630 64.725 -99.200 -91.000 HIS 356 0.900 69.454 -3.579 57.990 -99.200 -91.000 TYR 364 0.840 70.061 -15.083 58.262 -99.200 -91.000 PHE 368 1.000 65.397 1.048 66.412 -99.200 -91.000 TRP 385 1.040 60.150 14.405 43.884 -99.200 -91.000 TRP6 385 1.020 59.471 12.286 44.712 -99.200 -91.000 TRP 388 1.040 61.905 21.541 40.536 -99.200 -91.000 TRP6 388 1.020 62.360 23.697 39.682 -99.200 -91.000 HIS 391 0.900 58.428 26.572 37.509 -99.200 -91.000 PHE 413 1.000 60.853 20.721 33.688 -99.200 -91.000 HIS 416 0.900 69.572 27.521 33.038 -99.200 -91.000 TRP 423 1.040 69.186 18.524 30.393 -99.200 -91.000 TRP6 423 1.020 68.403 18.221 28.198 -99.200 -91.000 TYR 427 0.840 59.354 16.734 39.073 -99.200 -91.000 PHE 446 1.000 72.203 17.699 23.615 -99.200 -91.000 TRP 455 1.040 65.736 11.080 31.478 -99.200 -91.000 TRP6 455 1.020 63.835 12.424 31.091 -99.200 -91.000 TYR 466 0.840 62.481 7.704 33.899 -99.200 -91.000 HIS 467 0.900 58.788 -2.471 32.999 -99.200 -91.000 PHE 468 1.000 57.014 5.950 33.288 -99.200 -91.000 HIS 471 0.900 53.160 -2.047 30.400 -99.200 -91.000 PHE 473 1.000 56.992 7.022 25.432 -99.200 -91.000 HIS 482 0.900 70.878 25.535 17.034 -99.200 -91.000 TYR 509 0.840 67.599 17.188 12.607 -99.200 -91.000 HIS 513 0.900 65.742 22.747 5.097 -99.200 -91.000 TRP 515 1.040 58.864 18.174 11.429 -99.200 -91.000 TRP6 515 1.020 60.569 18.746 12.959 -99.200 -91.000 TYR 519 0.840 54.814 7.095 13.483 -99.200 -91.000 TRP 530 1.040 63.094 20.101 9.535 -99.200 -91.000 TRP6 530 1.020 65.260 21.021 9.362 -99.200 -91.000 TYR 536 0.840 59.884 23.807 13.976 -99.200 -91.000 HIS 537 0.900 55.362 21.608 23.062 -99.200 -91.000 TYR 550 0.840 49.957 14.919 19.442 -99.200 -91.000 HIS 574 0.900 68.903 4.657 24.500 -99.200 -91.000 PHE 575 1.000 61.822 7.817 27.321 -99.200 -91.000 TYR 576 0.840 66.405 8.576 19.972 -99.200 -91.000 TYR 580 0.840 70.619 7.898 16.809 -99.200 -91.000 TYR 599 0.840 53.602 15.197 31.664 -99.200 -91.000 PHE 612 1.000 51.984 25.356 20.250 -99.200 -91.000 HIS 623 0.900 62.166 29.425 39.401 -99.200 -91.000