============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 13 1.040 45.469 14.693 -20.535 -99.200 -91.000 TRP6 13 1.020 44.995 16.759 -21.584 -99.200 -91.000 HIS 32 0.900 59.649 42.456 -14.710 -99.200 -91.000 HIS 45 0.900 53.951 12.398 0.135 -99.200 -91.000 TYR 49 0.840 48.284 15.632 -0.546 -99.200 -91.000 PHE 60 1.000 44.371 16.677 -11.082 -99.200 -91.000 HIS 66 0.900 57.785 19.596 -6.065 -99.200 -91.000 TYR 92 0.840 58.923 24.357 -3.024 -99.200 -91.000 PHE 101 1.000 55.290 37.140 4.779 -99.200 -91.000 PHE 129 1.000 53.402 24.991 -18.974 -99.200 -91.000 HIS 138 0.900 52.437 27.940 -15.885 -99.200 -91.000 TYR 139 0.840 52.272 20.660 -8.377 -99.200 -91.000 PHE 145 1.000 56.959 15.757 -12.941 -99.200 -91.000 TYR 148 0.840 62.388 24.014 -24.641 -99.200 -91.000 TYR 179 0.840 72.849 21.836 4.592 -99.200 -91.000 PHE 197 1.000 60.548 10.761 15.721 -99.200 -91.000 PHE 228 1.000 66.132 1.193 10.625 -99.200 -91.000 PHE 234 1.000 72.841 10.723 2.906 -99.200 -91.000 PHE 245 1.000 62.225 -0.195 20.383 -99.200 -91.000 TYR 263 0.840 68.276 21.485 18.546 -99.200 -91.000 PHE 265 1.000 65.873 18.357 13.052 -99.200 -91.000 HIS 282 0.900 66.514 16.722 28.800 -99.200 -91.000 TRP 285 1.040 67.908 20.828 26.410 -99.200 -91.000 TRP6 285 1.020 68.472 20.309 28.647 -99.200 -91.000 PHE 305 1.000 54.073 18.886 32.642 -99.200 -91.000 TRP 313 1.040 55.380 20.701 17.624 -99.200 -91.000 TRP6 313 1.020 53.330 19.858 18.454 -99.200 -91.000 PHE 318 1.000 63.887 25.655 -1.217 -99.200 -91.000 TRP 321 1.040 68.065 26.238 2.636 -99.200 -91.000 TRP6 321 1.020 70.146 26.855 3.569 -99.200 -91.000 TYR 334 0.840 76.911 18.282 -6.088 -99.200 -91.000 PHE 344 1.000 70.272 13.479 -0.183 -99.200 -91.000 HIS 347 0.900 65.479 3.257 -7.988 -99.200 -91.000 PHE 351 1.000 59.307 14.422 -20.014 -99.200 -91.000 PHE 358 1.000 54.484 10.555 -10.288 -99.200 -91.000 HIS 362 0.900 51.390 3.950 -3.782 -99.200 -91.000