============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. PHE 2 1.000 4.626 -18.858 -20.126 -99.200 -91.000 PHE 21 1.000 1.112 -7.669 -13.858 -99.200 -91.000 TYR 33 0.840 1.099 -27.232 -13.748 -99.200 -91.000 HIS 35 0.900 -5.864 -21.568 -9.596 -99.200 -91.000 TYR 44 0.840 -10.337 -19.474 1.771 -99.200 -91.000 HIS 50 0.900 -1.216 -28.412 -3.223 -99.200 -91.000 TYR 63 0.840 -10.476 -21.780 17.393 -99.200 -91.000 TRP 67 1.040 -7.829 -23.331 7.215 -99.200 -91.000 TRP6 67 1.020 -7.448 -25.584 6.630 -99.200 -91.000 TRP 107 1.040 14.909 7.855 -5.151 -99.200 -91.000 TRP6 107 1.020 17.171 8.119 -5.777 -99.200 -91.000 PHE 113 1.000 12.818 -2.502 -8.996 -99.200 -91.000 PHE 117 1.000 12.178 -7.167 -12.625 -99.200 -91.000 PHE 121 1.000 10.728 -10.208 -8.967 -99.200 -91.000 TYR 131 0.840 -1.623 -20.374 -6.851 -99.200 -91.000 PHE 135 1.000 -5.307 -6.516 -5.359 -99.200 -91.000 TYR 156 0.840 0.373 -16.671 4.713 -99.200 -91.000 PHE 180 1.000 -3.925 -4.161 -14.897 -99.200 -91.000 HIS 185 0.900 4.973 -12.528 -2.852 -99.200 -91.000 TRP 201 1.040 7.401 -18.410 5.488 -99.200 -91.000 TRP6 201 1.020 5.059 -18.087 5.495 -99.200 -91.000 HIS 212 0.900 6.305 0.205 -2.233 -99.200 -91.000 PHE 222 1.000 13.255 -12.595 -5.473 -99.200 -91.000 TYR 226 0.840 4.580 -12.127 8.882 -99.200 -91.000 PHE 237 1.000 -3.970 -0.819 -5.091 -99.200 -91.000 TRP 251 1.040 -7.902 10.103 -4.359 -99.200 -91.000 TRP6 251 1.020 -7.252 8.083 -3.295 -99.200 -91.000 HIS 255 0.900 -1.029 2.966 9.843 -99.200 -91.000 TYR 270 0.840 -20.367 6.634 9.570 -99.200 -91.000 PHE 275 1.000 -5.412 6.220 17.861 -99.200 -91.000 TRP 294 1.040 -23.042 7.920 24.383 -99.200 -91.000 TRP6 294 1.020 -22.302 9.466 22.753 -99.200 -91.000 TRP 305 1.040 -7.461 4.234 -0.062 -99.200 -91.000 TRP6 305 1.020 -7.725 2.948 -2.028 -99.200 -91.000 PHE 308 1.000 -12.708 17.715 2.229 -99.200 -91.000 PHE 323 1.000 -12.023 -5.869 10.686 -99.200 -91.000 PHE 324 1.000 -1.779 -9.611 8.175 -99.200 -91.000 PHE 348 1.000 -6.492 -17.389 14.459 -99.200 -91.000 TYR 360 0.840 -2.913 -19.369 25.918 -99.200 -91.000 TRP 361 1.040 -3.499 -13.824 21.523 -99.200 -91.000 TRP6 361 1.020 -4.850 -14.706 19.795 -99.200 -91.000 TRP 377 1.040 7.007 -18.018 17.739 -99.200 -91.000 TRP6 377 1.020 8.302 -17.436 15.846 -99.200 -91.000 TRP 382 1.040 5.819 -20.896 25.714 -99.200 -91.000 TRP6 382 1.020 4.163 -19.874 27.059 -99.200 -91.000 HIS 392 0.900 7.727 -12.639 15.659 -99.200 -91.000 PHE 397 1.000 -6.816 -10.503 14.707 -99.200 -91.000 TRP 411 1.040 -18.923 -3.725 5.810 -99.200 -91.000 TRP6 411 1.020 -16.943 -4.577 4.817 -99.200 -91.000 PHE 424 1.000 -3.738 13.704 12.853 -99.200 -91.000 TYR 436 0.840 -3.343 18.303 21.913 -99.200 -91.000 TRP 441 1.040 -6.958 21.736 7.161 -99.200 -91.000 TRP6 441 1.020 -8.048 19.659 7.483 -99.200 -91.000 HIS 443 0.900 -2.863 23.641 17.061 -99.200 -91.000 PHE 446 1.000 2.961 21.924 15.307 -99.200 -91.000 HIS 461 0.900 9.557 13.773 15.974 -99.200 -91.000 PHE 464 1.000 -0.640 14.317 9.046 -99.200 -91.000 PHE 469 1.000 2.760 1.902 6.936 -99.200 -91.000 PHE 470 1.000 4.787 10.299 5.641 -99.200 -91.000 TYR 472 0.840 2.785 12.512 -1.577 -99.200 -91.000 PHE 474 1.000 5.749 14.728 7.080 -99.200 -91.000 TYR 477 0.840 0.789 12.958 4.378 -99.200 -91.000 HIS 480 0.900 -3.090 16.063 -1.483 -99.200 -91.000 TRP 481 1.040 -3.107 15.364 5.175 -99.200 -91.000 TRP6 481 1.020 -4.929 15.036 6.651 -99.200 -91.000 HIS 486 0.900 -6.045 28.086 1.190 -99.200 -91.000 PHE 496 1.000 -11.921 16.399 18.523 -99.200 -91.000 HIS 497 0.900 -1.822 13.972 20.192 -99.200 -91.000 TRP 500 1.040 -6.338 5.786 23.716 -99.200 -91.000 TRP6 500 1.020 -8.062 7.391 23.919 -99.200 -91.000 PHE 501 1.000 -1.279 3.561 25.295 -99.200 -91.000 PHE 509 1.000 -0.324 2.361 31.030 -99.200 -91.000 TRP 511 1.040 -8.704 7.236 29.665 -99.200 -91.000 TRP6 511 1.020 -10.459 8.429 30.715 -99.200 -91.000 PHE 514 1.000 -7.978 -1.953 27.791 -99.200 -91.000 TRP 523 1.040 -14.827 17.583 25.490 -99.200 -91.000 TRP6 523 1.020 -12.941 18.187 24.192 -99.200 -91.000 PHE 525 1.000 -22.291 12.648 18.584 -99.200 -91.000 TYR 541 0.840 -10.373 26.075 21.661 -99.200 -91.000 PHE 562 1.000 -8.105 16.187 30.351 -99.200 -91.000 PHE 568 1.000 6.254 16.779 27.795 -99.200 -91.000 TRP 569 1.040 3.165 20.664 26.521 -99.200 -91.000 TRP6 569 1.020 2.648 19.789 24.389 -99.200 -91.000 TYR 579 0.840 10.842 14.387 12.699 -99.200 -91.000 TYR 590 0.840 4.957 31.876 5.537 -99.200 -91.000