============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TYR 5 0.840 -35.065 15.400 19.890 -99.200 -91.000 PHE 7 1.000 -33.590 18.374 11.358 -99.200 -91.000 TYR 26 0.840 -25.277 -10.144 -7.184 -99.200 -91.000 HIS 37 0.900 -28.675 3.313 -13.709 -99.200 -91.000 TRP 41 1.040 -24.726 9.738 -3.901 -99.200 -91.000 TRP6 41 1.020 -23.447 11.703 -4.208 -99.200 -91.000 PHE 45 1.000 -30.236 10.833 7.618 -99.200 -91.000 TYR 58 0.840 -28.581 5.393 10.461 -99.200 -91.000 PHE 67 1.000 -16.646 -5.598 3.875 -99.200 -91.000 HIS 71 0.900 -16.849 0.886 13.922 -99.200 -91.000 TYR 82 0.840 -14.463 17.550 12.609 -99.200 -91.000 TYR 86 0.840 -19.035 13.597 15.348 -99.200 -91.000 HIS 97 0.900 -26.355 -7.228 1.611 -99.200 -91.000 HIS 99 0.900 -25.930 -8.061 -2.770 -99.200 -91.000 PHE 105 1.000 -16.480 -1.950 0.601 -99.200 -91.000 HIS 107 0.900 -7.951 -3.341 6.553 -99.200 -91.000 TYR 108 0.840 -11.351 -9.699 9.799 -99.200 -91.000 TYR 111 0.840 -16.838 -11.191 5.147 -99.200 -91.000 PHE 118 1.000 -7.278 -2.498 1.544 -99.200 -91.000 PHE 123 1.000 -10.094 1.198 4.092 -99.200 -91.000 PHE 147 1.000 -43.592 15.162 14.264 -99.200 -91.000 TYR 148 0.840 -41.306 4.713 14.877 -99.200 -91.000 HIS 165 0.900 -40.323 -17.076 8.473 -99.200 -91.000 TYR 174 0.840 -42.963 -11.152 11.941 -99.200 -91.000 PHE 187 1.000 -33.790 13.021 10.929 -99.200 -91.000 TRP 200 1.040 -33.804 1.982 10.127 -99.200 -91.000 TRP6 200 1.020 -34.428 4.057 11.103 -99.200 -91.000 PHE 201 1.000 -39.764 -3.443 3.198 -99.200 -91.000 HIS 204 0.900 -30.299 -10.102 0.792 -99.200 -91.000 HIS 213 0.900 -19.884 -6.983 -15.964 -99.200 -91.000 TYR 222 0.840 -35.812 5.123 -8.916 -99.200 -91.000 TYR 225 0.840 -31.910 10.163 -9.073 -99.200 -91.000 HIS 226 0.900 -39.550 8.869 -7.383 -99.200 -91.000 TRP 227 1.040 -38.756 11.802 -0.097 -99.200 -91.000 TRP6 227 1.020 -39.223 10.392 1.757 -99.200 -91.000 HIS 229 0.900 -33.164 14.194 -10.208 -99.200 -91.000 PHE 237 1.000 -36.431 14.853 1.827 -99.200 -91.000 PHE 241 1.000 -36.234 5.022 0.901 -99.200 -91.000 PHE 262 1.000 -37.077 -14.202 -13.699 -99.200 -91.000 PHE 266 1.000 -29.852 -0.852 -16.165 -99.200 -91.000 PHE 277 1.000 -41.275 8.349 -2.926 -99.200 -91.000 TYR 281 0.840 -44.313 11.888 -0.164 -99.200 -91.000 PHE 299 1.000 -18.644 0.293 19.609 -99.200 -91.000 PHE 301 1.000 -14.841 -2.447 18.114 -99.200 -91.000 PHE 304 1.000 -20.024 -12.323 18.283 -99.200 -91.000 PHE 313 1.000 -30.351 -14.132 26.702 -99.200 -91.000 PHE 336 1.000 -7.087 -12.349 -1.052 -99.200 -91.000 TYR 371 0.840 -2.978 -11.175 10.104 -99.200 -91.000 TRP 373 1.040 -8.890 -17.330 5.165 -99.200 -91.000 TRP6 373 1.020 -9.526 -18.929 3.538 -99.200 -91.000 PHE 383 1.000 -26.434 5.928 17.670 -99.200 -91.000 PHE 397 1.000 -28.430 -10.184 13.425 -99.200 -91.000 HIS 420 0.900 -42.989 2.895 18.302 -99.200 -91.000 PHE 423 1.000 -31.435 -6.659 14.290 -99.200 -91.000 TYR 426 0.840 -27.510 -6.218 5.612 -99.200 -91.000 TYR 430 0.840 -21.406 -9.200 5.585 -99.200 -91.000 TYR 433 0.840 -26.433 -14.048 4.609 -99.200 -91.000 TYR 440 0.840 -26.111 -23.601 12.560 -99.200 -91.000 TYR 445 0.840 -25.920 -17.868 0.812 -99.200 -91.000 TYR 452 0.840 -18.827 -15.591 14.467 -99.200 -91.000 TRP 455 1.040 -26.495 -23.195 20.878 -99.200 -91.000 TRP6 455 1.020 -28.847 -23.261 21.150 -99.200 -91.000 TYR 460 0.840 -24.722 -11.167 16.415 -99.200 -91.000 PHE 464 1.000 -27.752 -5.831 19.266 -99.200 -91.000 PHE 493 1.000 -1.814 -12.254 -5.081 -99.200 -91.000 TYR 503 0.840 -10.588 4.481 -29.965 -99.200 -91.000 PHE 508 1.000 -5.488 9.933 -23.651 -99.200 -91.000 TYR 519 0.840 -31.023 11.812 -30.127 -99.200 -91.000 PHE 529 1.000 -17.485 12.440 -25.366 -99.200 -91.000 HIS 533 0.900 -8.753 1.577 -15.878 -99.200 -91.000 PHE 544 1.000 -15.560 8.915 -14.318 -99.200 -91.000 TRP 567 1.040 -33.603 5.493 -13.675 -99.200 -91.000 TRP6 567 1.020 -33.059 3.514 -12.491 -99.200 -91.000 TYR 571 0.840 -17.652 6.362 -17.350 -99.200 -91.000 TRP 573 1.040 -12.577 2.698 -19.411 -99.200 -91.000 TRP6 573 1.020 -11.433 0.632 -19.221 -99.200 -91.000 TRP 587 1.040 -30.484 12.740 -20.801 -99.200 -91.000 TRP6 587 1.020 -31.094 14.678 -22.058 -99.200 -91.000 HIS 597 0.900 -31.183 23.801 -30.895 -99.200 -91.000 TYR 598 0.840 -31.510 19.655 -23.825 -99.200 -91.000 TYR 599 0.840 -22.414 21.321 -24.746 -99.200 -91.000 HIS 602 0.900 -15.358 11.149 -20.861 -99.200 -91.000 TYR 603 0.840 -16.258 17.627 -17.221 -99.200 -91.000 PHE 609 1.000 5.335 1.982 -19.854 -99.200 -91.000 TRP 610 1.040 7.449 6.582 -22.327 -99.200 -91.000 TRP6 610 1.020 5.424 6.821 -23.537 -99.200 -91.000 PHE 624 1.000 -28.510 15.867 -27.663 -99.200 -91.000