============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 1 0.900 -29.974 15.139 21.695 -99.200 -91.000 TYR 4 0.840 -21.944 11.354 10.052 -99.200 -91.000 TRP 6 1.040 -16.540 13.592 11.930 -99.200 -91.000 TRP6 6 1.020 -17.010 11.828 10.420 -99.200 -91.000 HIS 33 0.900 -15.951 25.161 -23.774 -99.200 -91.000 HIS 34 0.900 -10.873 18.366 -23.315 -99.200 -91.000 TYR 38 0.840 -16.111 18.780 -10.087 -99.200 -91.000 PHE 54 1.000 -26.594 18.367 10.335 -99.200 -91.000 HIS 63 0.900 -51.174 19.300 12.557 -99.200 -91.000 TYR 64 0.840 -43.259 12.466 13.756 -99.200 -91.000 HIS 95 0.900 -17.634 -6.508 -11.521 -99.200 -91.000 PHE 101 1.000 -15.639 -11.095 9.058 -99.200 -91.000 TYR 103 0.840 -17.895 -14.068 2.336 -99.200 -91.000 HIS 118 0.900 -19.095 -14.101 7.304 -99.200 -91.000 HIS 120 0.900 -26.697 -20.880 6.107 -99.200 -91.000 TRP 123 1.040 -30.900 -15.662 9.889 -99.200 -91.000 TRP6 123 1.020 -31.935 -13.733 9.012 -99.200 -91.000 PHE 145 1.000 -21.215 15.721 -8.864 -99.200 -91.000 PHE 157 1.000 -18.910 -0.135 2.087 -99.200 -91.000 TYR 171 0.840 -35.558 -7.758 -2.966 -99.200 -91.000 TYR 186 0.840 -42.178 3.812 -3.227 -99.200 -91.000 PHE 188 1.000 -37.180 5.787 -5.436 -99.200 -91.000 TYR 190 0.840 -46.198 6.743 -10.047 -99.200 -91.000 PHE 198 1.000 -49.138 11.209 -8.606 -99.200 -91.000 TRP 203 1.040 -50.515 22.121 -13.180 -99.200 -91.000 TRP6 203 1.020 -49.127 23.094 -11.543 -99.200 -91.000 PHE 212 1.000 -44.214 22.944 -1.413 -99.200 -91.000 TYR 214 0.840 -38.348 21.370 2.727 -99.200 -91.000 PHE 219 1.000 -34.479 12.890 4.401 -99.200 -91.000 TYR 235 0.840 -38.440 -0.692 8.137 -99.200 -91.000 TYR 256 0.840 -31.055 -1.251 8.956 -99.200 -91.000 TYR 271 0.840 -21.233 5.062 17.363 -99.200 -91.000 TYR 291 0.840 -46.747 9.790 2.820 -99.200 -91.000 PHE 334 1.000 -43.700 21.579 3.537 -99.200 -91.000 TYR 341 0.840 -42.862 17.871 12.013 -99.200 -91.000 TYR 353 0.840 -48.188 30.283 -8.234 -99.200 -91.000 HIS 369 0.900 -46.232 19.613 -31.077 -99.200 -91.000 TYR 377 0.840 -48.524 17.709 -21.163 -99.200 -91.000 TYR 378 0.840 -40.236 15.488 -23.647 -99.200 -91.000 TRP 392 1.040 -14.424 9.769 -15.655 -99.200 -91.000 TRP6 392 1.020 -13.202 11.462 -14.547 -99.200 -91.000 HIS 397 0.900 -13.622 0.353 -20.784 -99.200 -91.000 TRP 403 1.040 -22.699 5.071 -21.928 -99.200 -91.000 TRP6 403 1.020 -23.810 3.637 -23.457 -99.200 -91.000 TYR 410 0.840 -33.707 11.829 -17.944 -99.200 -91.000 TRP 415 1.040 -31.567 15.884 -22.903 -99.200 -91.000 TRP6 415 1.020 -30.686 14.174 -21.525 -99.200 -91.000 HIS 423 0.900 -19.412 10.281 -27.911 -99.200 -91.000 PHE 424 1.000 -21.434 7.221 -24.481 -99.200 -91.000 PHE 425 1.000 -26.751 2.100 -29.925 -99.200 -91.000 TYR 443 0.840 -37.036 4.850 -10.282 -99.200 -91.000 TYR 447 0.840 -32.422 -2.968 -13.246 -99.200 -91.000 HIS 462 0.900 -39.166 6.170 -22.069 -99.200 -91.000 PHE 467 1.000 -38.062 3.605 -30.546 -99.200 -91.000 HIS 470 0.900 -42.953 16.275 -35.079 -99.200 -91.000 TYR 472 0.840 -37.911 16.894 -28.727 -99.200 -91.000 TRP 495 1.040 -24.003 16.169 -31.272 -99.200 -91.000 TRP6 495 1.020 -22.595 14.328 -30.803 -99.200 -91.000 HIS 497 0.900 -22.580 15.012 -41.965 -99.200 -91.000 TYR 519 0.840 -38.154 -0.192 -34.566 -99.200 -91.000 PHE 521 1.000 -28.872 6.351 -33.978 -99.200 -91.000 TRP 523 1.040 -32.987 10.728 -34.161 -99.200 -91.000 TRP6 523 1.020 -31.231 12.233 -34.655 -99.200 -91.000 TRP 545 1.040 -36.292 -3.535 -15.626 -99.200 -91.000 TRP6 545 1.020 -35.106 -2.000 -16.972 -99.200 -91.000 PHE 546 1.000 -38.986 1.975 -14.585 -99.200 -91.000 TYR 550 0.840 -34.938 -2.298 -4.516 -99.200 -91.000 TYR 556 0.840 -26.405 -8.108 -11.455 -99.200 -91.000 HIS 557 0.900 -29.687 -8.577 -13.408 -99.200 -91.000