============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 1 1.000 14.168 -15.465 28.980 -99.200 -91.000 PHE 2 1.000 22.919 -15.562 26.689 -99.200 -91.000 TYR 12 0.840 21.403 -26.761 20.696 -99.200 -91.000 TYR 17 0.840 35.128 -33.240 16.100 -99.200 -91.000 PHE 22 1.000 35.234 -38.897 24.589 -99.200 -91.000 PHE 25 1.000 43.099 -38.463 25.626 -99.200 -91.000 TRP 26 1.040 38.680 -39.301 28.010 -99.200 -91.000 TRP6 26 1.020 39.722 -37.975 29.657 -99.200 -91.000 PHE 36 1.000 52.762 -43.144 38.137 -99.200 -91.000 PHE 42 1.000 41.239 -39.982 53.568 -99.200 -91.000 HIS 48 0.900 39.929 -21.800 66.763 -99.200 -91.000 TYR 55 0.840 39.811 -36.900 59.516 -99.200 -91.000 PHE 59 1.000 43.193 -36.971 45.199 -99.200 -91.000 TYR 62 0.840 48.246 -36.862 33.723 -99.200 -91.000 TRP 70 1.040 40.374 -28.039 52.919 -99.200 -91.000 TRP6 70 1.020 42.233 -28.139 54.391 -99.200 -91.000 TYR 87 0.840 34.891 -33.557 41.341 -99.200 -91.000 TYR 90 0.840 39.077 -20.582 34.675 -99.200 -91.000 PHE 96 1.000 41.464 -20.186 55.155 -99.200 -91.000 HIS 98 0.900 36.723 -20.915 57.552 -99.200 -91.000 TRP 100 1.040 35.317 -26.078 50.833 -99.200 -91.000 TRP6 100 1.020 34.574 -25.729 48.631 -99.200 -91.000 PHE 102 1.000 23.764 -27.327 51.596 -99.200 -91.000 TRP 103 1.040 26.743 -30.928 49.734 -99.200 -91.000 TRP6 103 1.020 24.566 -31.846 49.471 -99.200 -91.000 TYR 108 0.840 24.295 -36.149 51.922 -99.200 -91.000 PHE 111 1.000 38.492 -36.378 48.504 -99.200 -91.000 TRP 122 1.040 36.452 -18.439 42.889 -99.200 -91.000 TRP6 122 1.020 35.283 -19.713 44.513 -99.200 -91.000 TYR 130 0.840 52.914 -31.812 40.497 -99.200 -91.000 TYR 139 0.840 44.132 -14.415 26.257 -99.200 -91.000 PHE 142 1.000 44.685 -22.008 35.567 -99.200 -91.000 TYR 153 0.840 42.595 -28.600 27.242 -99.200 -91.000 TYR 154 0.840 44.330 -27.055 34.259 -99.200 -91.000 TYR 155 0.840 39.848 -27.688 32.275 -99.200 -91.000 PHE 159 1.000 37.696 -33.082 32.416 -99.200 -91.000 PHE 172 1.000 37.267 -40.928 56.814 -99.200 -91.000 PHE 210 1.000 34.118 -22.890 31.567 -99.200 -91.000 HIS 213 0.900 27.453 -27.253 21.216 -99.200 -91.000 PHE 214 1.000 35.229 -27.031 25.722 -99.200 -91.000 HIS 224 0.900 38.425 -13.727 29.974 -99.200 -91.000 TYR 226 0.840 32.585 -21.881 27.622 -99.200 -91.000 PHE 232 1.000 46.005 -21.065 21.320 -99.200 -91.000 HIS 236 0.900 48.749 -19.297 18.595 -99.200 -91.000 PHE 244 1.000 36.688 -24.711 18.269 -99.200 -91.000 TYR 249 0.840 40.483 -36.819 21.763 -99.200 -91.000 PHE 250 1.000 40.712 -33.140 27.250 -99.200 -91.000 PHE 255 1.000 34.335 -36.773 29.372 -99.200 -91.000 PHE 265 1.000 22.944 -32.315 33.853 -99.200 -91.000 PHE 280 1.000 17.688 -26.642 28.881 -99.200 -91.000 TYR 283 0.840 18.185 -32.437 31.517 -99.200 -91.000 TYR 285 0.840 23.406 -35.412 22.126 -99.200 -91.000 TYR 286 0.840 23.769 -37.649 32.988 -99.200 -91.000 TYR 295 0.840 16.806 -22.522 39.745 -99.200 -91.000 TYR 297 0.840 11.986 -14.286 34.790 -99.200 -91.000 HIS 300 0.900 28.147 -19.328 36.067 -99.200 -91.000 PHE 306 1.000 14.393 -19.799 46.491 -99.200 -91.000 PHE 314 1.000 18.389 -36.112 42.181 -99.200 -91.000 PHE 319 1.000 22.166 -41.643 47.571 -99.200 -91.000