============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 4 0.840 9.515 71.133 51.865 -99.200 -91.000 TRP 6 1.040 4.813 71.804 47.734 -99.200 -91.000 TRP6 6 1.020 7.131 71.626 47.384 -99.200 -91.000 HIS 33 0.900 15.286 37.108 37.984 -99.200 -91.000 HIS 34 0.900 17.726 42.359 32.116 -99.200 -91.000 TYR 38 0.840 12.925 51.601 41.571 -99.200 -91.000 PHE 54 1.000 4.982 66.226 57.789 -99.200 -91.000 HIS 63 0.900 10.468 64.817 81.890 -99.200 -91.000 TYR 64 0.840 12.858 70.371 73.182 -99.200 -91.000 HIS 95 0.900 33.823 65.618 38.916 -99.200 -91.000 PHE 101 1.000 25.881 84.933 41.779 -99.200 -91.000 TYR 103 0.840 31.860 80.486 41.609 -99.200 -91.000 HIS 118 0.900 28.904 84.114 44.397 -99.200 -91.000 TRP 123 1.040 32.929 85.912 55.922 -99.200 -91.000 TRP6 123 1.020 32.287 83.893 56.952 -99.200 -91.000 PHE 145 1.000 16.012 53.551 46.482 -99.200 -91.000 PHE 159 1.000 21.553 72.081 45.139 -99.200 -91.000 TYR 173 0.840 35.143 70.405 58.045 -99.200 -91.000 TYR 188 0.840 28.334 62.455 66.127 -99.200 -91.000 PHE 190 1.000 26.643 60.126 61.376 -99.200 -91.000 TYR 192 0.840 30.998 54.766 68.623 -99.200 -91.000 PHE 200 1.000 27.798 52.733 72.356 -99.200 -91.000 TRP 205 1.040 21.964 42.483 74.089 -99.200 -91.000 TRP6 205 1.020 19.866 43.413 73.559 -99.200 -91.000 PHE 214 1.000 13.110 51.965 71.859 -99.200 -91.000 TYR 216 0.840 10.228 57.036 67.273 -99.200 -91.000 PHE 221 1.000 14.953 64.073 62.635 -99.200 -91.000 TYR 237 0.840 24.759 74.272 65.356 -99.200 -91.000 TYR 258 0.840 22.145 76.574 58.259 -99.200 -91.000 TYR 273 0.840 9.719 80.762 52.606 -99.200 -91.000 TYR 293 0.840 21.907 63.003 73.059 -99.200 -91.000 PHE 336 1.000 11.475 56.938 72.507 -99.200 -91.000 TYR 343 0.840 9.466 65.933 73.522 -99.200 -91.000 TYR 355 0.840 12.044 41.990 75.302 -99.200 -91.000 HIS 371 0.900 31.338 30.437 65.218 -99.200 -91.000 TYR 379 0.840 28.847 39.005 69.287 -99.200 -91.000 TYR 380 0.840 28.916 39.457 60.245 -99.200 -91.000 TRP 394 1.040 22.525 52.899 37.767 -99.200 -91.000 TRP6 394 1.020 20.371 52.979 36.804 -99.200 -91.000 HIS 399 0.900 32.027 57.439 35.059 -99.200 -91.000 TRP 405 1.040 31.777 49.616 42.946 -99.200 -91.000 TRP6 405 1.020 33.899 48.692 43.420 -99.200 -91.000 TYR 412 0.840 27.088 47.124 55.421 -99.200 -91.000 TRP 417 1.040 25.900 41.198 52.362 -99.200 -91.000 TRP6 417 1.020 26.438 43.422 51.801 -99.200 -91.000 HIS 425 0.900 30.272 42.270 39.082 -99.200 -91.000 PHE 426 1.000 31.668 46.326 41.403 -99.200 -91.000 PHE 427 1.000 39.768 43.642 44.394 -99.200 -91.000 TYR 445 0.840 29.934 56.695 59.616 -99.200 -91.000 TYR 449 0.840 36.261 59.721 53.369 -99.200 -91.000 HIS 464 0.900 34.958 46.084 58.556 -99.200 -91.000 PHE 469 1.000 41.307 41.087 55.417 -99.200 -91.000 HIS 472 0.900 35.155 29.221 60.292 -99.200 -91.000 TYR 474 0.840 29.841 34.716 57.233 -99.200 -91.000 TRP 497 1.040 28.619 34.835 43.065 -99.200 -91.000 TRP6 497 1.020 29.349 36.597 41.680 -99.200 -91.000 HIS 499 0.900 35.902 28.086 38.139 -99.200 -91.000 TYR 521 0.840 46.648 39.872 54.222 -99.200 -91.000 PHE 523 1.000 38.862 37.920 45.883 -99.200 -91.000 TRP 525 1.040 36.428 34.617 50.224 -99.200 -91.000 TRP6 525 1.020 35.138 33.746 48.453 -99.200 -91.000 TRP 547 1.040 39.120 57.713 56.111 -99.200 -91.000 TRP6 547 1.020 38.503 55.761 54.939 -99.200 -91.000 PHE 548 1.000 35.058 54.983 59.732 -99.200 -91.000 TYR 552 0.840 31.821 65.842 57.915 -99.200 -91.000 TYR 558 0.840 37.432 65.297 47.309 -99.200 -91.000 HIS 559 0.900 36.976 64.537 54.953 -99.200 -91.000