============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. HIS 4 0.900 47.576 -50.965 -32.088 -99.200 -91.000 TYR 10 0.840 46.240 -46.566 -24.149 -99.200 -91.000 HIS 11 0.900 50.198 -50.457 -24.139 -99.200 -91.000 TYR 13 0.840 52.067 -41.996 -16.699 -99.200 -91.000 PHE 24 1.000 45.320 -72.448 -18.679 -99.200 -91.000 TYR 33 0.840 46.043 -68.393 -2.395 -99.200 -91.000 TRP 35 1.040 39.182 -62.337 -1.787 -99.200 -91.000 TRP6 35 1.020 41.330 -61.429 -1.312 -99.200 -91.000 TYR 36 0.840 40.912 -64.862 6.801 -99.200 -91.000 TYR 46 0.840 35.973 -59.099 3.030 -99.200 -91.000 PHE 59 1.000 35.667 -74.122 -0.459 -99.200 -91.000 PHE 61 1.000 39.525 -69.674 6.056 -99.200 -91.000 PHE 84 1.000 39.021 -64.673 -13.851 -99.200 -91.000 TYR 95 0.840 35.339 -68.225 -7.702 -99.200 -91.000 PHE 102 1.000 39.321 -52.744 -1.108 -99.200 -91.000 HIS 103 0.900 43.033 -58.885 -4.937 -99.200 -91.000 TYR 109 0.840 43.968 -45.767 -5.461 -99.200 -91.000 TYR 115 0.840 39.427 -42.444 -15.024 -99.200 -91.000 TYR 117 0.840 34.734 -48.973 -18.928 -99.200 -91.000 PHE 121 1.000 26.849 -48.313 -11.545 -99.200 -91.000 PHE 128 1.000 42.178 -37.805 -2.183 -99.200 -91.000 TYR 134 0.840 42.823 -36.801 -16.419 -99.200 -91.000 PHE 142 1.000 41.249 -42.912 -23.868 -99.200 -91.000 HIS 153 0.900 41.085 -40.975 -19.747 -99.200 -91.000 PHE 155 1.000 40.454 -37.268 -21.872 -99.200 -91.000 TYR 162 0.840 31.145 -36.134 -30.944 -99.200 -91.000 TYR 194 0.840 37.153 -37.292 -25.868 -99.200 -91.000 PHE 218 1.000 31.406 -14.681 -8.249 -99.200 -91.000 PHE 232 1.000 28.064 -24.587 -8.425 -99.200 -91.000 PHE 235 1.000 21.603 -32.059 -17.198 -99.200 -91.000 PHE 240 1.000 27.796 -31.985 -28.797 -99.200 -91.000 PHE 245 1.000 31.591 -29.966 -37.121 -99.200 -91.000 TYR 254 0.840 19.802 -28.659 -10.375 -99.200 -91.000 PHE 263 1.000 29.299 -21.590 11.518 -99.200 -91.000 TYR 271 0.840 29.989 -20.078 -1.286 -99.200 -91.000 HIS 272 0.900 37.659 -21.546 -3.683 -99.200 -91.000 PHE 274 1.000 32.277 -13.470 0.030 -99.200 -91.000 TYR 275 0.840 38.543 -16.426 1.988 -99.200 -91.000 HIS 290 0.900 34.316 2.909 1.313 -99.200 -91.000 PHE 297 1.000 36.127 -6.813 5.111 -99.200 -91.000 TYR 299 0.840 28.754 -12.020 6.970 -99.200 -91.000 PHE 317 1.000 39.628 -10.171 -8.340 -99.200 -91.000 PHE 329 1.000 29.438 -12.313 -16.480 -99.200 -91.000 PHE 338 1.000 35.144 -8.307 -9.472 -99.200 -91.000 HIS 346 0.900 32.461 -2.650 3.203 -99.200 -91.000 PHE 352 1.000 22.018 -5.059 12.924 -99.200 -91.000 PHE 375 1.000 25.151 -4.411 -1.077 -99.200 -91.000 HIS 401 0.900 13.748 -0.263 17.769 -99.200 -91.000 TYR 419 0.840 27.836 -15.692 -2.563 -99.200 -91.000 PHE 423 1.000 26.320 -20.029 -8.182 -99.200 -91.000 TRP 425 1.040 22.491 -10.687 -13.241 -99.200 -91.000 TRP6 425 1.020 24.748 -10.102 -13.663 -99.200 -91.000 TYR 441 0.840 20.504 -34.751 -32.846 -99.200 -91.000 PHE 442 1.000 20.116 -32.796 -23.970 -99.200 -91.000 PHE 451 1.000 21.035 -42.406 -1.918 -99.200 -91.000 PHE 454 1.000 27.123 -34.775 4.960 -99.200 -91.000 PHE 459 1.000 14.253 -28.569 2.770 -99.200 -91.000 TYR 466 0.840 12.335 -35.918 -4.033 -99.200 -91.000 PHE 474 1.000 17.793 -42.137 -15.907 -99.200 -91.000 PHE 475 1.000 22.951 -48.543 -12.891 -99.200 -91.000 HIS 477 0.900 12.483 -48.593 -13.333 -99.200 -91.000 HIS 478 0.900 20.759 -47.297 -19.019 -99.200 -91.000 PHE 480 1.000 13.495 -55.512 -15.982 -99.200 -91.000 TYR 487 0.840 20.644 -62.597 -19.867 -99.200 -91.000 TRP 494 1.040 18.791 -66.130 -15.793 -99.200 -91.000 TRP6 494 1.020 19.117 -64.070 -14.693 -99.200 -91.000 PHE 524 1.000 -1.406 -23.083 9.254 -99.200 -91.000 HIS 537 0.900 8.480 -38.230 15.237 -99.200 -91.000 HIS 539 0.900 0.070 -36.812 8.902 -99.200 -91.000 PHE 540 1.000 4.820 -39.478 6.921 -99.200 -91.000 TYR 547 0.840 8.820 -40.853 10.293 -99.200 -91.000 PHE 552 1.000 16.247 -43.582 24.508 -99.200 -91.000 PHE 557 1.000 12.375 -36.791 9.206 -99.200 -91.000 HIS 561 0.900 16.895 -41.361 1.986 -99.200 -91.000 TYR 562 0.840 20.327 -48.369 -3.736 -99.200 -91.000 TYR 568 0.840 17.008 -36.988 6.323 -99.200 -91.000 TRP 573 1.040 14.530 -29.575 8.300 -99.200 -91.000 TRP6 573 1.020 13.803 -31.579 7.266 -99.200 -91.000 PHE 589 1.000 19.903 -4.078 -0.575 -99.200 -91.000 PHE 601 1.000 17.476 -7.209 -3.768 -99.200 -91.000 PHE 612 1.000 1.788 -19.806 -6.840 -99.200 -91.000 TYR 619 0.840 16.122 -30.633 -4.340 -99.200 -91.000 HIS 636 0.900 26.709 -43.012 -22.203 -99.200 -91.000 PHE 637 1.000 23.316 -44.317 -15.079 -99.200 -91.000 PHE 677 1.000 23.332 -68.186 -17.708 -99.200 -91.000 TYR 683 0.840 30.228 -68.744 -28.962 -99.200 -91.000 PHE 686 1.000 36.057 -70.934 -23.389 -99.200 -91.000 TYR 690 0.840 40.112 -70.332 -20.781 -99.200 -91.000 TYR 691 0.840 45.536 -73.276 -28.220 -99.200 -91.000 HIS 714 0.900 39.424 -82.927 -22.868 -99.200 -91.000 TYR 722 0.840 28.007 -75.070 -21.287 -99.200 -91.000 PHE 724 1.000 28.009 -73.450 -26.838 -99.200 -91.000 PHE 730 1.000 25.337 -64.137 -22.657 -99.200 -91.000 PHE 731 1.000 31.846 -70.017 -19.653 -99.200 -91.000