============================================================================= 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. HIS 9 0.900 -36.442 -38.089 19.496 -99.200 -91.000 TRP 10 1.040 -39.120 -31.667 22.660 -99.200 -91.000 TRP6 10 1.020 -38.699 -30.949 24.840 -99.200 -91.000 PHE 11 1.000 -36.689 -35.272 15.686 -99.200 -91.000 HIS 18 0.900 -26.779 -38.810 10.727 -99.200 -91.000 HIS 25 0.900 -32.849 -46.830 22.720 -99.200 -91.000 PHE 27 1.000 -39.493 -44.042 14.001 -99.200 -91.000 TYR 37 0.840 -46.305 -48.803 22.685 -99.200 -91.000 PHE 38 1.000 -52.349 -44.585 16.991 -99.200 -91.000 PHE 43 1.000 -38.068 -27.689 16.453 -99.200 -91.000 TRP 52 1.040 -34.519 -12.885 21.496 -99.200 -91.000 TRP6 52 1.020 -33.024 -14.696 21.701 -99.200 -91.000 TRP 60 1.040 -35.776 -16.708 12.835 -99.200 -91.000 TRP6 60 1.020 -36.639 -18.248 14.395 -99.200 -91.000 PHE 62 1.000 -28.650 -24.892 8.716 -99.200 -91.000 PHE 82 1.000 -47.365 -35.988 14.027 -99.200 -91.000 PHE 92 1.000 -43.185 -31.996 26.349 -99.200 -91.000 PHE 96 1.000 -46.039 -35.655 29.088 -99.200 -91.000 TRP 99 1.040 -51.026 -36.052 21.041 -99.200 -91.000 TRP6 99 1.020 -48.921 -35.223 20.375 -99.200 -91.000 PHE 106 1.000 -35.615 -34.928 27.069 -99.200 -91.000 TYR 113 0.840 -34.898 -21.994 27.661 -99.200 -91.000 HIS 135 0.900 -30.913 -42.674 24.588 -99.200 -91.000 HIS 138 0.900 -25.348 -31.134 20.322 -99.200 -91.000 TYR 141 0.840 -14.736 -38.967 24.086 -99.200 -91.000 TYR 158 0.840 -7.159 -29.997 22.307 -99.200 -91.000 PHE 161 1.000 -12.149 -32.735 26.470 -99.200 -91.000 TYR 199 0.840 -50.185 -30.853 16.287 -99.200 -91.000 PHE 219 1.000 -22.168 -22.072 3.783 -99.200 -91.000 TRP 239 1.040 -8.106 -30.256 2.612 -99.200 -91.000 TRP6 239 1.020 -10.021 -30.468 3.963 -99.200 -91.000 PHE 243 1.000 -8.511 -29.059 8.944 -99.200 -91.000 TYR 263 0.840 -25.002 -28.343 7.071 -99.200 -91.000 PHE 266 1.000 -30.009 -25.284 13.710 -99.200 -91.000 PHE 274 1.000 -16.541 -34.455 10.531 -99.200 -91.000 HIS 288 0.900 -1.934 -39.983 11.107 -99.200 -91.000 TRP 301 1.040 -9.143 -27.490 19.603 -99.200 -91.000 TRP6 301 1.020 -8.363 -26.468 21.584 -99.200 -91.000 PHE 304 1.000 -11.027 -27.135 26.705 -99.200 -91.000 TYR 305 0.840 -13.724 -23.768 23.370 -99.200 -91.000 TYR 306 0.840 -21.528 -28.493 23.220 -99.200 -91.000 PHE 315 1.000 -17.861 -21.586 28.676 -99.200 -91.000 TYR 323 0.840 -14.523 -22.784 33.253 -99.200 -91.000 TRP 329 1.040 -13.867 -6.868 28.624 -99.200 -91.000 TRP6 329 1.020 -11.988 -7.052 27.212 -99.200 -91.000 HIS 332 0.900 -14.674 3.022 23.942 -99.200 -91.000 HIS 335 0.900 -14.518 3.859 18.619 -99.200 -91.000 TRP 339 1.040 -16.314 -5.608 15.401 -99.200 -91.000 TRP6 339 1.020 -17.905 -7.174 16.165 -99.200 -91.000 HIS 341 0.900 -25.258 -2.438 11.407 -99.200 -91.000 TYR 346 0.840 -8.215 -0.357 11.076 -99.200 -91.000 PHE 348 1.000 -8.607 -9.714 7.216 -99.200 -91.000 TRP 361 1.040 -18.798 -21.041 8.303 -99.200 -91.000 TRP6 361 1.020 -16.887 -20.823 6.968 -99.200 -91.000 HIS 363 0.900 -10.686 -20.062 8.324 -99.200 -91.000 HIS 364 0.900 -11.124 -20.805 14.956 -99.200 -91.000 HIS 368 0.900 -8.488 -17.005 16.434 -99.200 -91.000 PHE 373 1.000 -10.803 -3.146 14.657 -99.200 -91.000 TRP 380 1.040 -10.378 -2.081 27.127 -99.200 -91.000 TRP6 380 1.020 -8.662 -3.653 27.268 -99.200 -91.000 TRP 383 1.040 -15.702 -11.859 27.102 -99.200 -91.000 TRP6 383 1.020 -17.338 -13.527 27.424 -99.200 -91.000 PHE 390 1.000 -18.606 -13.442 15.753 -99.200 -91.000 TRP 399 1.040 -24.783 -20.611 26.531 -99.200 -91.000 TRP6 399 1.020 -23.906 -22.070 28.169 -99.200 -91.000 TRP 406 1.040 -17.396 -14.025 20.666 -99.200 -91.000 TRP6 406 1.020 -16.477 -12.022 19.865 -99.200 -91.000 TRP 408 1.040 -7.998 -19.039 22.040 -99.200 -91.000 TRP6 408 1.020 -7.162 -21.145 22.703 -99.200 -91.000 PHE 414 1.000 -11.181 -21.931 28.435 -99.200 -91.000 PHE 415 1.000 -3.892 -16.422 23.060 -99.200 -91.000 HIS 416 0.900 -4.569 -17.740 30.196 -99.200 -91.000 TYR 418 0.840 -0.993 -9.825 28.172 -99.200 -91.000 PHE 419 1.000 2.882 -12.796 25.271 -99.200 -91.000 TYR 422 0.840 -5.121 -13.250 15.343 -99.200 -91.000 PHE 427 1.000 -4.676 -13.501 10.546 -99.200 -91.000 HIS 436 0.900 -8.081 -11.702 -6.164 -99.200 -91.000 TYR 437 0.840 -13.171 -12.191 2.881 -99.200 -91.000 TYR 441 0.840 -17.940 -11.427 1.005 -99.200 -91.000 TYR 448 0.840 -9.073 2.753 -2.569 -99.200 -91.000 TYR 454 0.840 -5.349 -6.796 2.689 -99.200 -91.000 TRP 457 1.040 -4.639 4.235 6.892 -99.200 -91.000 TRP6 457 1.020 -5.985 2.343 7.267 -99.200 -91.000 TYR 467 0.840 -6.860 4.407 -6.459 -99.200 -91.000 TYR 475 0.840 -14.052 1.526 3.711 -99.200 -91.000 HIS 477 0.900 -12.217 10.002 6.787 -99.200 -91.000 HIS 482 0.900 -3.661 -3.096 15.192 -99.200 -91.000 HIS 486 0.900 -0.550 -2.892 18.286 -99.200 -91.000 TYR 497 0.840 -3.908 -11.885 31.374 -99.200 -91.000