============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 4 1.000 26.557 10.343 45.754 -99.200 -91.000 HIS 5 0.900 23.753 16.944 48.769 -99.200 -91.000 TRP 6 1.040 19.343 10.310 45.752 -99.200 -91.000 TRP6 6 1.020 17.943 10.495 43.854 -99.200 -91.000 HIS 28 0.900 10.878 23.141 41.285 -99.200 -91.000 TYR 30 0.840 4.327 29.438 34.866 -99.200 -91.000 PHE 43 1.000 1.362 13.720 25.245 -99.200 -91.000 HIS 45 0.900 -8.718 15.007 26.743 -99.200 -91.000 PHE 53 1.000 2.809 31.314 24.098 -99.200 -91.000 TYR 70 0.840 14.970 47.211 22.586 -99.200 -91.000 TYR 77 0.840 23.269 33.567 25.663 -99.200 -91.000 TYR 80 0.840 16.978 30.498 26.422 -99.200 -91.000 TYR 94 0.840 2.713 22.870 29.125 -99.200 -91.000 PHE 110 1.000 18.764 42.717 21.491 -99.200 -91.000 PHE 112 1.000 19.966 38.553 12.668 -99.200 -91.000 TYR 121 0.840 6.393 43.825 15.121 -99.200 -91.000 TRP 130 1.040 0.677 41.761 19.877 -99.200 -91.000 TRP6 130 1.020 1.849 43.452 18.727 -99.200 -91.000 PHE 134 1.000 12.812 30.297 12.899 -99.200 -91.000 TYR 155 0.840 10.378 43.697 0.473 -99.200 -91.000 TRP 163 1.040 5.610 18.999 10.369 -99.200 -91.000 TRP6 163 1.020 3.887 17.969 11.608 -99.200 -91.000 PHE 173 1.000 1.622 34.386 11.892 -99.200 -91.000 TRP 176 1.040 13.699 33.080 8.945 -99.200 -91.000 TRP6 176 1.020 15.218 34.868 9.207 -99.200 -91.000 PHE 190 1.000 10.612 39.311 3.481 -99.200 -91.000 HIS 205 0.900 -6.488 19.999 14.668 -99.200 -91.000 PHE 224 1.000 2.062 45.502 0.813 -99.200 -91.000 HIS 233 0.900 19.990 46.979 10.622 -99.200 -91.000 PHE 241 1.000 22.478 27.884 9.059 -99.200 -91.000 TYR 249 0.840 22.663 27.915 26.531 -99.200 -91.000 TRP 253 1.040 21.359 25.008 30.064 -99.200 -91.000 TRP6 253 1.020 21.859 24.718 32.348 -99.200 -91.000 TRP 263 1.040 18.139 9.036 37.883 -99.200 -91.000 TRP6 263 1.020 19.435 10.820 38.708 -99.200 -91.000 HIS 264 0.900 14.915 13.266 39.794 -99.200 -91.000 TYR 269 0.840 7.440 0.686 37.854 -99.200 -91.000 PHE 276 1.000 11.291 -13.649 39.769 -99.200 -91.000 PHE 349 1.000 3.243 3.164 31.580 -99.200 -91.000 HIS 354 0.900 8.977 14.156 30.857 -99.200 -91.000 TYR 364 0.840 10.451 21.104 15.906 -99.200 -91.000 HIS 368 0.900 23.048 12.641 7.714 -99.200 -91.000 HIS 371 0.900 23.519 19.874 15.919 -99.200 -91.000 PHE 385 1.000 27.778 19.363 6.928 -99.200 -91.000 PHE 386 1.000 27.185 19.945 -0.204 -99.200 -91.000