============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 1 0.900 30.169 15.027 -23.880 -99.200 -91.000 TYR 4 0.840 21.939 11.174 -12.306 -99.200 -91.000 TRP 6 1.040 16.632 13.454 -14.305 -99.200 -91.000 TRP6 6 1.020 17.066 11.731 -12.736 -99.200 -91.000 HIS 33 0.900 14.563 25.378 21.569 -99.200 -91.000 HIS 34 0.900 10.239 18.308 21.234 -99.200 -91.000 TYR 38 0.840 15.465 18.994 7.746 -99.200 -91.000 PHE 54 1.000 26.863 18.458 -12.485 -99.200 -91.000 HIS 63 0.900 51.628 18.592 -14.521 -99.200 -91.000 TYR 64 0.840 43.497 12.098 -16.061 -99.200 -91.000 HIS 95 0.900 17.046 -5.218 9.416 -99.200 -91.000 PHE 101 1.000 15.560 -11.045 -10.707 -99.200 -91.000 TYR 103 0.840 17.787 -13.702 -3.834 -99.200 -91.000 HIS 118 0.900 18.845 -13.820 -9.032 -99.200 -91.000 HIS 120 0.900 26.326 -20.790 -7.305 -99.200 -91.000 TRP 123 1.040 30.692 -15.724 -11.395 -99.200 -91.000 TRP6 123 1.020 31.952 -13.862 -10.657 -99.200 -91.000 PHE 145 1.000 20.828 16.100 6.860 -99.200 -91.000 PHE 157 1.000 18.851 0.029 -4.214 -99.200 -91.000 TYR 171 0.840 35.478 -7.547 1.226 -99.200 -91.000 TYR 186 0.840 42.053 4.037 1.294 -99.200 -91.000 PHE 188 1.000 37.101 6.128 3.394 -99.200 -91.000 TYR 190 0.840 45.970 7.202 8.167 -99.200 -91.000 PHE 198 1.000 48.769 11.629 6.977 -99.200 -91.000 TRP 203 1.040 49.743 22.781 11.228 -99.200 -91.000 TRP6 203 1.020 48.452 23.759 9.511 -99.200 -91.000 PHE 212 1.000 43.992 23.241 -0.896 -99.200 -91.000 TYR 214 0.840 38.283 21.385 -5.260 -99.200 -91.000 PHE 219 1.000 34.721 12.968 -6.719 -99.200 -91.000 TYR 235 0.840 38.462 -0.927 -10.123 -99.200 -91.000 TYR 256 0.840 31.096 -1.408 -10.970 -99.200 -91.000 TYR 271 0.840 21.258 4.810 -19.682 -99.200 -91.000 TYR 291 0.840 46.754 9.757 -4.825 -99.200 -91.000 PHE 334 1.000 43.855 21.435 -5.806 -99.200 -91.000 TYR 341 0.840 43.020 17.547 -14.302 -99.200 -91.000 TYR 353 0.840 47.750 30.945 5.689 -99.200 -91.000 HIS 369 0.900 45.834 21.153 28.333 -99.200 -91.000 TYR 377 0.840 47.872 18.783 19.081 -99.200 -91.000 TYR 378 0.840 39.285 16.904 21.267 -99.200 -91.000 TRP 392 1.040 14.020 9.792 13.404 -99.200 -91.000 TRP6 392 1.020 12.713 11.359 12.189 -99.200 -91.000 HIS 397 0.900 13.737 0.756 19.214 -99.200 -91.000 TRP 403 1.040 22.272 5.450 19.778 -99.200 -91.000 TRP6 403 1.020 23.564 4.257 21.351 -99.200 -91.000 TYR 410 0.840 32.971 12.931 15.689 -99.200 -91.000 TRP 415 1.040 30.710 17.055 20.588 -99.200 -91.000 TRP6 415 1.020 29.931 15.280 19.224 -99.200 -91.000 HIS 423 0.900 18.902 10.825 25.754 -99.200 -91.000 PHE 424 1.000 21.078 7.682 22.454 -99.200 -91.000 PHE 425 1.000 26.724 2.882 28.114 -99.200 -91.000 TYR 443 0.840 36.869 5.362 8.484 -99.200 -91.000 TYR 447 0.840 32.496 -2.215 11.193 -99.200 -91.000 HIS 462 0.900 38.749 7.926 19.892 -99.200 -91.000 PHE 467 1.000 38.081 5.244 28.339 -99.200 -91.000 HIS 470 0.900 42.443 18.352 32.567 -99.200 -91.000 TYR 472 0.840 37.108 18.530 26.382 -99.200 -91.000 TRP 495 1.040 23.132 16.909 29.162 -99.200 -91.000 TRP6 495 1.020 21.905 14.965 28.600 -99.200 -91.000 HIS 497 0.900 21.791 15.788 39.925 -99.200 -91.000 TYR 519 0.840 38.615 1.796 32.506 -99.200 -91.000 PHE 521 1.000 28.685 7.426 31.917 -99.200 -91.000 TRP 523 1.040 32.221 12.173 31.909 -99.200 -91.000 TRP6 523 1.020 30.386 13.551 32.463 -99.200 -91.000 TRP 545 1.040 36.002 -2.886 13.822 -99.200 -91.000 TRP6 545 1.020 34.986 -1.287 15.241 -99.200 -91.000 PHE 546 1.000 38.997 2.297 12.671 -99.200 -91.000 TYR 550 0.840 34.723 -1.903 2.733 -99.200 -91.000 TYR 556 0.840 26.394 -7.511 9.664 -99.200 -91.000 HIS 557 0.900 33.737 -5.485 7.521 -99.200 -91.000