============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. TRP 17 1.040 -8.839 21.256 -26.387 -99.200 -91.000 TRP6 17 1.020 -10.848 22.361 -25.762 -99.200 -91.000 TYR 22 0.840 -7.307 16.538 -12.866 -99.200 -91.000 PHE 58 1.000 -7.014 13.541 -18.519 -99.200 -91.000 PHE 59 1.000 -8.221 9.230 -21.032 -99.200 -91.000 PHE 61 1.000 -10.469 14.373 -11.023 -99.200 -91.000 TRP 69 1.040 -9.370 6.120 -22.676 -99.200 -91.000 TRP6 69 1.020 -7.259 5.782 -23.717 -99.200 -91.000 PHE 77 1.000 -4.621 -2.868 -25.460 -99.200 -91.000 PHE 83 1.000 15.281 2.203 -23.980 -99.200 -91.000 TRP 86 1.040 19.156 3.106 -27.136 -99.200 -91.000 TRP6 86 1.020 19.769 5.173 -26.168 -99.200 -91.000 HIS 97 0.900 15.899 -8.214 -27.871 -99.200 -91.000 PHE 98 1.000 18.248 -1.838 -22.816 -99.200 -91.000 TYR 99 0.840 11.036 -6.348 -24.898 -99.200 -91.000 HIS 100 0.900 12.158 1.461 -18.174 -99.200 -91.000 PHE 102 1.000 4.466 1.009 -19.092 -99.200 -91.000 HIS 115 0.900 19.592 -6.293 -5.671 -99.200 -91.000 TYR 116 0.840 17.049 -13.744 -3.766 -99.200 -91.000 TRP 117 1.040 19.748 -12.170 -14.010 -99.200 -91.000 TRP6 117 1.020 21.107 -10.247 -14.320 -99.200 -91.000 PHE 125 1.000 20.394 -17.839 -15.320 -99.200 -91.000 TYR 131 0.840 13.889 -11.755 -22.997 -99.200 -91.000 TYR 134 0.840 10.454 -7.055 -15.244 -99.200 -91.000 HIS 157 0.900 -2.828 -2.510 -20.755 -99.200 -91.000 TRP 159 1.040 -4.125 2.364 -22.655 -99.200 -91.000 TRP6 159 1.020 -3.616 2.946 -20.420 -99.200 -91.000 HIS 160 0.900 2.351 2.234 -28.518 -99.200 -91.000 PHE 161 1.000 -2.724 8.900 -26.423 -99.200 -91.000 HIS 164 0.900 -2.824 16.667 -34.847 -99.200 -91.000 PHE 169 1.000 -12.748 10.970 -25.772 -99.200 -91.000 TRP 173 1.040 -15.762 14.096 -21.030 -99.200 -91.000 TRP6 173 1.020 -15.179 15.424 -19.153 -99.200 -91.000 TYR 196 0.840 -0.275 38.628 -8.432 -99.200 -91.000 PHE 213 1.000 -5.485 35.517 -16.895 -99.200 -91.000 PHE 232 1.000 13.287 25.950 -20.715 -99.200 -91.000 TYR 238 0.840 21.910 19.029 -15.608 -99.200 -91.000 TYR 261 0.840 7.855 -4.187 -28.721 -99.200 -91.000 TRP 271 1.040 16.217 8.845 -28.481 -99.200 -91.000 TRP6 271 1.020 13.947 8.225 -28.278 -99.200 -91.000 TRP 273 1.040 8.400 8.631 -32.011 -99.200 -91.000 TRP6 273 1.020 9.130 10.899 -32.027 -99.200 -91.000 PHE 281 1.000 6.338 2.322 -38.315 -99.200 -91.000 TYR 285 0.840 18.192 10.608 -36.069 -99.200 -91.000 PHE 287 1.000 17.936 16.310 -35.872 -99.200 -91.000 HIS 290 0.900 24.708 21.970 -30.287 -99.200 -91.000 PHE 291 1.000 27.799 15.956 -30.670 -99.200 -91.000 PHE 301 1.000 11.654 9.450 -39.771 -99.200 -91.000 TRP 305 1.040 11.199 4.326 -39.804 -99.200 -91.000 TRP6 305 1.020 11.190 2.282 -38.569 -99.200 -91.000 PHE 318 1.000 14.057 18.281 -28.387 -99.200 -91.000 TRP 327 1.040 0.542 29.272 -9.288 -99.200 -91.000 TRP6 327 1.020 -0.687 27.888 -7.788 -99.200 -91.000 PHE 340 1.000 10.792 17.885 -25.326 -99.200 -91.000 TYR 350 0.840 4.217 11.301 -14.291 -99.200 -91.000 PHE 351 1.000 7.657 15.405 -17.027 -99.200 -91.000 TYR 353 0.840 -1.019 11.462 -16.432 -99.200 -91.000 TYR 357 0.840 -2.874 13.770 -7.366 -99.200 -91.000 HIS 362 0.900 0.301 21.592 -3.802 -99.200 -91.000 PHE 363 1.000 -8.420 25.646 -7.943 -99.200 -91.000 PHE 368 1.000 -4.073 33.400 -7.960 -99.200 -91.000 PHE 376 1.000 1.845 23.371 -9.394 -99.200 -91.000 HIS 382 0.900 11.306 14.443 -5.733 -99.200 -91.000 PHE 384 1.000 12.400 18.737 -16.533 -99.200 -91.000 PHE 390 1.000 14.817 5.592 -15.534 -99.200 -91.000 HIS 394 0.900 17.279 5.705 -20.377 -99.200 -91.000 TYR 395 0.840 21.016 10.243 -24.486 -99.200 -91.000 PHE 396 1.000 24.864 8.523 -15.996 -99.200 -91.000 PHE 405 1.000 23.945 11.844 -29.482 -99.200 -91.000 TRP 406 1.040 25.863 6.953 -29.978 -99.200 -91.000 TRP6 406 1.020 24.054 6.916 -28.440 -99.200 -91.000 HIS 411 0.900 34.773 9.704 -22.836 -99.200 -91.000 TYR 426 0.840 23.128 -1.055 -11.027 -99.200 -91.000 PHE 437 1.000 2.398 -0.396 -1.500 -99.200 -91.000 TYR 442 0.840 4.345 1.955 -8.455 -99.200 -91.000 TYR 443 0.840 1.682 0.734 -12.818 -99.200 -91.000 PHE 446 1.000 0.172 10.538 -9.706 -99.200 -91.000 TYR 448 0.840 4.760 3.633 -2.808 -99.200 -91.000 PHE 450 1.000 4.311 14.041 -7.924 -99.200 -91.000 PHE 453 1.000 7.066 8.382 -12.961 -99.200 -91.000 TRP 454 1.040 12.103 7.800 -12.764 -99.200 -91.000 TRP6 454 1.020 11.370 6.794 -14.783 -99.200 -91.000 TYR 459 0.840 16.963 4.422 -10.934 -99.200 -91.000 TYR 460 0.840 19.604 -4.473 -10.621 -99.200 -91.000 PHE 463 1.000 21.778 2.336 -13.889 -99.200 -91.000 HIS 479 0.900 26.157 -13.710 6.252 -99.200 -91.000 PHE 491 1.000 15.190 -15.831 -10.500 -99.200 -91.000 TYR 509 0.840 -3.887 -7.577 -37.796 -99.200 -91.000 TYR 511 0.840 -7.628 -7.633 -26.707 -99.200 -91.000