============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. TRP 4 1.040 19.633 9.902 -9.298 -99.200 -91.000 TRP6 4 1.020 17.687 8.740 -8.596 -99.200 -91.000 PHE 24 1.000 13.955 4.800 5.604 -99.200 -91.000 TRP 26 1.040 5.544 7.000 0.936 -99.200 -91.000 TRP6 26 1.020 5.680 4.927 -0.217 -99.200 -91.000 TYR 27 0.840 5.668 4.317 7.843 -99.200 -91.000 TYR 31 0.840 11.165 5.753 8.604 -99.200 -91.000 TYR 33 0.840 13.067 16.464 14.219 -99.200 -91.000 HIS 38 0.900 23.805 24.869 11.947 -99.200 -91.000 TYR 42 0.840 28.814 16.880 15.447 -99.200 -91.000 PHE 50 1.000 11.541 5.563 13.665 -99.200 -91.000 TYR 52 0.840 17.825 6.561 13.335 -99.200 -91.000 PHE 57 1.000 18.211 9.510 4.522 -99.200 -91.000 HIS 59 0.900 24.938 20.635 2.699 -99.200 -91.000 TRP 65 1.040 25.649 12.621 5.636 -99.200 -91.000 TRP6 65 1.020 26.823 14.559 6.262 -99.200 -91.000 PHE 71 1.000 17.592 -5.474 1.902 -99.200 -91.000 PHE 78 1.000 27.123 -20.227 14.012 -99.200 -91.000 TYR 89 0.840 24.260 -26.712 31.636 -99.200 -91.000 TYR 90 0.840 25.600 -23.230 24.108 -99.200 -91.000 HIS 92 0.900 31.337 -23.116 21.415 -99.200 -91.000 TRP 96 1.040 27.208 -31.753 27.288 -99.200 -91.000 TRP6 96 1.020 25.442 -31.484 25.738 -99.200 -91.000 PHE 116 1.000 9.137 -13.279 26.502 -99.200 -91.000 TRP 119 1.040 15.560 -19.975 27.097 -99.200 -91.000 TRP6 119 1.020 16.512 -21.079 28.980 -99.200 -91.000 HIS 123 0.900 27.421 -20.611 18.035 -99.200 -91.000 TYR 137 0.840 17.593 -24.354 13.414 -99.200 -91.000 TRP 143 1.040 24.162 -6.492 12.728 -99.200 -91.000 TRP6 143 1.020 22.586 -6.344 14.493 -99.200 -91.000 TRP 154 1.040 24.406 6.829 9.521 -99.200 -91.000 TRP6 154 1.020 23.653 4.605 9.348 -99.200 -91.000 HIS 156 0.900 31.975 10.930 16.778 -99.200 -91.000 TRP 163 1.040 37.704 7.874 -0.186 -99.200 -91.000 TRP6 163 1.020 35.585 6.898 -0.490 -99.200 -91.000 TRP 166 1.040 31.610 9.782 4.589 -99.200 -91.000 TRP6 166 1.020 31.309 8.038 3.009 -99.200 -91.000 TRP 179 1.040 27.045 4.849 5.722 -99.200 -91.000 TRP6 179 1.020 28.627 5.856 7.220 -99.200 -91.000 TYR 180 0.840 24.966 5.127 -1.948 -99.200 -91.000 TYR 181 0.840 33.383 12.045 0.014 -99.200 -91.000 TYR 190 0.840 28.483 1.345 -3.045 -99.200 -91.000 HIS 192 0.900 27.254 -4.065 1.025 -99.200 -91.000 TYR 196 0.840 29.050 -7.162 5.314 -99.200 -91.000 HIS 203 0.900 28.784 -20.691 7.184 -99.200 -91.000 TRP 215 1.040 30.935 -26.869 10.411 -99.200 -91.000 TRP6 215 1.020 31.767 -26.450 8.263 -99.200 -91.000 TRP 217 1.040 30.135 -16.470 11.404 -99.200 -91.000 TRP6 217 1.020 28.910 -14.640 12.256 -99.200 -91.000 PHE 223 1.000 36.395 0.352 5.364 -99.200 -91.000 TYR 230 0.840 37.781 9.425 -3.812 -99.200 -91.000 TYR 236 0.840 26.107 5.769 -13.912 -99.200 -91.000 TRP 240 1.040 14.952 1.434 -6.499 -99.200 -91.000 TRP6 240 1.020 13.625 1.991 -8.381 -99.200 -91.000 TYR 248 0.840 28.847 -8.161 -0.871 -99.200 -91.000 PHE 254 1.000 11.204 -17.106 1.669 -99.200 -91.000 PHE 256 1.000 17.852 -8.617 -1.465 -99.200 -91.000 TRP 258 1.040 21.336 -7.811 -4.922 -99.200 -91.000 TRP6 258 1.020 23.044 -7.808 -3.298 -99.200 -91.000 TRP 283 1.040 13.439 16.835 -7.909 -99.200 -91.000 TRP6 283 1.020 14.060 16.444 -5.655 -99.200 -91.000 PHE 299 1.000 9.272 -11.019 -17.312 -99.200 -91.000 TRP 326 1.040 2.741 2.356 -21.185 -99.200 -91.000 TRP6 326 1.020 2.765 0.708 -19.474 -99.200 -91.000 TRP 339 1.040 -1.701 4.222 -13.209 -99.200 -91.000 TRP6 339 1.020 -1.105 2.193 -12.152 -99.200 -91.000 TRP 350 1.040 2.256 -13.072 -20.299 -99.200 -91.000 TRP6 350 1.020 4.546 -12.739 -19.689 -99.200 -91.000 PHE 367 1.000 9.016 -25.310 1.546 -99.200 -91.000 TRP 370 1.040 8.274 -19.290 0.468 -99.200 -91.000 TRP6 370 1.020 10.290 -20.419 1.023 -99.200 -91.000 TYR 371 0.840 10.319 -19.547 -5.208 -99.200 -91.000 TYR 376 0.840 2.570 -5.405 -11.983 -99.200 -91.000 TYR 397 0.840 15.619 -10.983 -17.659 -99.200 -91.000 PHE 414 1.000 9.042 -21.408 -19.984 -99.200 -91.000 TRP 431 1.040 -9.220 -11.372 -25.626 -99.200 -91.000 TRP6 431 1.020 -9.195 -9.027 -25.853 -99.200 -91.000 TYR 438 0.840 -10.702 -3.521 -16.902 -99.200 -91.000 TRP 445 1.040 -10.054 -2.926 -22.004 -99.200 -91.000 TRP6 445 1.020 -8.514 -4.692 -21.951 -99.200 -91.000 PHE 454 1.000 2.414 10.827 2.792 -99.200 -91.000 PHE 459 1.000 10.064 -0.155 11.242 -99.200 -91.000 PHE 460 1.000 9.370 -1.203 15.182 -99.200 -91.000 HIS 472 0.900 -6.041 7.771 2.693 -99.200 -91.000 TYR 476 0.840 3.532 3.075 -5.148 -99.200 -91.000 PHE 488 1.000 29.071 19.047 -2.037 -99.200 -91.000 TRP 500 1.040 16.635 22.875 -3.629 -99.200 -91.000 TRP6 500 1.020 18.645 22.756 -4.888 -99.200 -91.000 PHE 510 1.000 1.532 20.352 20.257 -99.200 -91.000 HIS 520 0.900 5.919 25.328 9.990 -99.200 -91.000 TYR 521 0.840 -1.091 17.191 11.569 -99.200 -91.000 TYR 528 0.840 6.364 12.266 -1.101 -99.200 -91.000 PHE 531 1.000 6.949 13.169 -8.788 -99.200 -91.000 TRP 537 1.040 17.018 27.885 4.277 -99.200 -91.000 TRP6 537 1.020 17.530 28.719 2.113 -99.200 -91.000 HIS 546 0.900 15.700 31.834 3.399 -99.200 -91.000 HIS 554 0.900 19.698 32.116 28.734 -99.200 -91.000