============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 4 0.900 -68.458 27.876 -98.653 -99.200 -91.000 HIS 12 0.900 -63.161 19.446 -95.945 -99.200 -91.000 PHE 16 1.000 -72.221 12.122 -87.345 -99.200 -91.000 PHE 21 1.000 -77.497 27.218 -78.653 -99.200 -91.000 HIS 30 0.900 -71.783 19.966 -79.187 -99.200 -91.000 HIS 36 0.900 -79.282 11.490 -92.507 -99.200 -91.000 PHE 42 1.000 -79.978 22.973 -91.299 -99.200 -91.000 PHE 43 1.000 -78.000 26.053 -95.065 -99.200 -91.000 PHE 49 1.000 -82.888 25.458 -79.247 -99.200 -91.000 TRP 57 1.040 -81.373 31.885 -73.511 -99.200 -91.000 TRP6 57 1.020 -80.528 30.814 -75.437 -99.200 -91.000 PHE 79 1.000 -59.764 20.964 -81.516 -99.200 -91.000 PHE 80 1.000 -66.597 17.634 -82.555 -99.200 -91.000 TYR 100 0.840 -85.120 34.254 -76.518 -99.200 -91.000 TYR 114 0.840 -78.610 52.769 -81.811 -99.200 -91.000 PHE 126 1.000 -65.942 45.754 -80.120 -99.200 -91.000 PHE 132 1.000 -54.433 30.723 -73.649 -99.200 -91.000 PHE 133 1.000 -52.885 32.103 -65.398 -99.200 -91.000 PHE 135 1.000 -53.782 26.856 -64.293 -99.200 -91.000 PHE 140 1.000 -63.464 23.145 -59.417 -99.200 -91.000 HIS 148 0.900 -60.948 20.927 -52.325 -99.200 -91.000 TRP 158 1.040 -47.013 25.074 -57.395 -99.200 -91.000 TRP6 158 1.020 -48.125 26.750 -58.629 -99.200 -91.000 TYR 164 0.840 -42.232 17.326 -61.291 -99.200 -91.000 HIS 171 0.900 -33.455 25.132 -66.669 -99.200 -91.000 TYR 179 0.840 -44.151 39.934 -71.467 -99.200 -91.000 PHE 180 1.000 -42.500 38.569 -74.809 -99.200 -91.000 HIS 209 0.900 -46.675 31.318 -80.293 -99.200 -91.000 HIS 210 0.900 -47.500 37.368 -75.605 -99.200 -91.000 HIS 211 0.900 -45.324 31.730 -70.101 -99.200 -91.000 PHE 225 1.000 -58.866 44.877 -88.056 -99.200 -91.000 TYR 238 0.840 -57.898 33.136 -78.360 -99.200 -91.000 TYR 240 0.840 -64.277 23.414 -80.160 -99.200 -91.000 HIS 243 0.900 -61.905 26.325 -72.678 -99.200 -91.000 HIS 247 0.900 -59.289 16.868 -73.101 -99.200 -91.000 PHE 249 1.000 -50.209 19.834 -77.925 -99.200 -91.000 PHE 255 1.000 -59.785 31.113 -72.912 -99.200 -91.000 PHE 261 1.000 -52.980 37.376 -53.023 -99.200 -91.000 HIS 269 0.900 -55.297 44.214 -71.835 -99.200 -91.000 HIS 271 0.900 -55.737 47.144 -79.062 -99.200 -91.000 PHE 282 1.000 -63.058 55.453 -82.626 -99.200 -91.000 TYR 287 0.840 -53.458 62.303 -75.200 -99.200 -91.000 TYR 296 0.840 -67.729 64.580 -78.422 -99.200 -91.000 TYR 297 0.840 -66.625 53.765 -79.010 -99.200 -91.000 HIS 304 0.900 -73.381 55.143 -70.552 -99.200 -91.000 TYR 319 0.840 -66.192 42.851 -60.440 -99.200 -91.000 TYR 326 0.840 -51.297 41.727 -58.379 -99.200 -91.000 TYR 334 0.840 -58.560 60.763 -72.633 -99.200 -91.000 PHE 360 1.000 -63.747 48.478 -68.582 -99.200 -91.000 TYR 368 0.840 -71.659 36.365 -79.900 -99.200 -91.000 PHE 371 1.000 -66.244 41.630 -78.400 -99.200 -91.000 HIS 387 0.900 -63.753 66.941 -73.748 -99.200 -91.000 TYR 397 0.840 -51.233 49.682 -61.024 -99.200 -91.000 PHE 427 1.000 -74.969 52.064 -71.788 -99.200 -91.000 PHE 434 1.000 -77.643 44.602 -74.409 -99.200 -91.000 TYR 442 0.840 -75.317 39.388 -68.008 -99.200 -91.000 HIS 458 0.900 -61.508 33.161 -49.478 -99.200 -91.000 PHE 462 1.000 -63.180 28.531 -42.017 -99.200 -91.000 TYR 465 0.840 -62.346 37.488 -40.055 -99.200 -91.000 TYR 466 0.840 -60.889 27.416 -35.621 -99.200 -91.000