============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. PHE 9 1.000 51.448 52.037 -23.037 -99.200 -91.000 TYR 11 0.840 51.115 47.150 -16.604 -99.200 -91.000 TYR 22 0.840 56.569 50.704 -38.702 -99.200 -91.000 PHE 26 1.000 55.786 37.623 -39.112 -99.200 -91.000 PHE 31 1.000 59.948 27.935 -50.983 -99.200 -91.000 PHE 37 1.000 67.726 25.106 -36.408 -99.200 -91.000 TYR 40 0.840 59.673 32.673 -38.220 -99.200 -91.000 HIS 60 0.900 72.789 15.540 -28.700 -99.200 -91.000 PHE 75 1.000 49.507 11.438 -30.521 -99.200 -91.000 PHE 81 1.000 46.132 27.464 -33.685 -99.200 -91.000 TYR 108 0.840 43.987 39.923 -34.483 -99.200 -91.000 PHE 109 1.000 41.017 38.032 -39.298 -99.200 -91.000 TYR 116 0.840 44.003 35.392 -35.057 -99.200 -91.000 PHE 128 1.000 34.060 42.140 -23.418 -99.200 -91.000 TYR 133 0.840 22.143 43.526 -30.499 -99.200 -91.000 TYR 135 0.840 20.943 38.322 -34.626 -99.200 -91.000 PHE 142 1.000 5.522 31.408 -29.587 -99.200 -91.000 HIS 145 0.900 5.736 35.423 -40.381 -99.200 -91.000 PHE 147 1.000 16.702 35.982 -37.151 -99.200 -91.000 HIS 162 0.900 31.160 39.989 -46.852 -99.200 -91.000 TRP 179 1.040 27.462 35.531 -24.649 -99.200 -91.000 TRP6 179 1.020 28.712 34.963 -26.596 -99.200 -91.000 TRP 184 1.040 9.848 36.880 -27.775 -99.200 -91.000 TRP6 184 1.020 9.387 35.024 -29.174 -99.200 -91.000 TYR 205 0.840 7.250 28.320 -24.755 -99.200 -91.000 HIS 206 0.900 12.835 23.700 -25.376 -99.200 -91.000 TRP 209 1.040 17.499 28.760 -28.711 -99.200 -91.000 TRP6 209 1.020 18.057 30.991 -29.316 -99.200 -91.000 TYR 212 0.840 17.434 34.017 -32.581 -99.200 -91.000 PHE 213 1.000 21.218 27.871 -32.554 -99.200 -91.000 PHE 216 1.000 23.923 34.111 -36.937 -99.200 -91.000 TYR 220 0.840 26.079 37.144 -39.816 -99.200 -91.000 HIS 223 0.900 23.847 40.962 -44.930 -99.200 -91.000 PHE 227 1.000 28.295 32.165 -39.173 -99.200 -91.000 TRP 228 1.040 34.106 24.467 -39.161 -99.200 -91.000 TRP6 228 1.020 34.814 24.954 -36.945 -99.200 -91.000 TYR 244 0.840 26.547 34.526 -16.141 -99.200 -91.000 PHE 246 1.000 28.214 38.135 -19.178 -99.200 -91.000 PHE 251 1.000 19.966 25.234 -23.665 -99.200 -91.000 HIS 255 0.900 16.666 22.723 -21.394 -99.200 -91.000 PHE 259 1.000 17.913 23.605 -28.609 -99.200 -91.000 HIS 273 0.900 21.619 27.911 -43.648 -99.200 -91.000 HIS 274 0.900 23.115 19.687 -46.263 -99.200 -91.000 HIS 290 0.900 27.507 14.365 -15.826 -99.200 -91.000 TRP 291 1.040 27.645 19.528 -19.260 -99.200 -91.000 TRP6 291 1.020 26.246 20.954 -20.531 -99.200 -91.000 TYR 304 0.840 20.391 15.295 -35.593 -99.200 -91.000 HIS 306 0.900 32.725 18.159 -36.881 -99.200 -91.000 HIS 311 0.900 33.574 29.396 -23.538 -99.200 -91.000 TRP 312 1.040 41.143 31.132 -20.720 -99.200 -91.000 TRP6 312 1.020 43.454 31.631 -20.901 -99.200 -91.000 TYR 313 0.840 36.973 32.634 -19.955 -99.200 -91.000 PHE 316 1.000 40.834 27.532 -10.290 -99.200 -91.000 HIS 328 0.900 41.436 11.224 -28.425 -99.200 -91.000 PHE 331 1.000 31.653 9.864 -25.530 -99.200 -91.000 PHE 337 1.000 37.335 25.509 -32.316 -99.200 -91.000 PHE 347 1.000 37.032 38.637 -6.649 -99.200 -91.000 TRP 348 1.040 42.386 37.793 -8.718 -99.200 -91.000 TRP6 348 1.020 40.875 35.999 -8.500 -99.200 -91.000 TRP 357 1.040 57.167 36.962 -21.632 -99.200 -91.000 TRP6 357 1.020 57.334 37.259 -23.991 -99.200 -91.000 TYR 363 0.840 45.554 34.711 -24.946 -99.200 -91.000 HIS 365 0.900 50.775 25.929 -19.298 -99.200 -91.000 TYR 373 0.840 46.738 16.079 -21.852 -99.200 -91.000 HIS 374 0.900 44.043 13.335 -27.309 -99.200 -91.000 TRP 378 1.040 43.646 28.162 -27.127 -99.200 -91.000 TRP6 378 1.020 43.795 30.515 -26.840 -99.200 -91.000 TRP 381 1.040 35.275 37.343 -24.959 -99.200 -91.000 TRP6 381 1.020 33.524 36.935 -26.509 -99.200 -91.000 TRP 393 1.040 25.395 44.483 -21.561 -99.200 -91.000 TRP6 393 1.020 23.673 44.338 -19.916 -99.200 -91.000 PHE 397 1.000 34.927 48.238 -18.605 -99.200 -91.000 PHE 411 1.000 47.029 48.385 -35.359 -99.200 -91.000 TYR 412 0.840 49.175 51.478 -27.792 -99.200 -91.000 PHE 417 1.000 49.480 39.928 -33.675 -99.200 -91.000 TYR 418 0.840 53.945 40.564 -31.731 -99.200 -91.000 HIS 419 0.900 54.006 34.239 -25.557 -99.200 -91.000 HIS 422 0.900 56.680 32.567 -31.472 -99.200 -91.000 PHE 423 1.000 51.295 27.877 -29.871 -99.200 -91.000 PHE 426 1.000 55.664 30.705 -37.924 -99.200 -91.000 HIS 451 0.900 52.765 23.344 -43.852 -99.200 -91.000 PHE 479 1.000 70.623 13.705 -33.115 -99.200 -91.000 TYR 487 0.840 60.825 34.806 -17.122 -99.200 -91.000 HIS 490 0.900 63.654 30.061 -29.258 -99.200 -91.000 TYR 492 0.840 63.568 25.893 -32.395 -99.200 -91.000 TRP 494 1.040 62.953 19.652 -39.108 -99.200 -91.000 TRP6 494 1.020 62.270 20.101 -36.883 -99.200 -91.000 HIS 495 0.900 60.162 22.570 -46.292 -99.200 -91.000