============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 27 1.000 47.126 19.263 43.085 -99.200 -91.000 PHE 29 1.000 54.473 19.205 42.582 -99.200 -91.000 TYR 33 0.840 51.559 27.420 35.039 -99.200 -91.000 TRP 36 1.040 54.067 29.460 47.403 -99.200 -91.000 TRP6 36 1.020 53.849 28.475 49.543 -99.200 -91.000 TRP 47 1.040 50.453 35.789 42.105 -99.200 -91.000 TRP6 47 1.020 51.968 36.900 40.668 -99.200 -91.000 TRP 50 1.040 53.332 31.449 37.546 -99.200 -91.000 TRP6 50 1.020 51.982 33.174 36.637 -99.200 -91.000 TYR 52 0.840 54.417 24.096 34.010 -99.200 -91.000 TYR 60 0.840 60.023 35.007 42.325 -99.200 -91.000 HIS 63 0.900 54.691 45.934 43.808 -99.200 -91.000 PHE 64 1.000 55.006 40.422 48.051 -99.200 -91.000 TYR 80 0.840 59.836 22.460 50.194 -99.200 -91.000 PHE 83 1.000 57.756 36.789 52.057 -99.200 -91.000 TYR 93 0.840 53.048 35.062 54.113 -99.200 -91.000 TYR 94 0.840 45.029 31.602 52.608 -99.200 -91.000 TYR 98 0.840 45.802 29.471 35.989 -99.200 -91.000 TYR 100 0.840 44.183 24.401 29.715 -99.200 -91.000 PHE 104 1.000 45.211 31.373 41.256 -99.200 -91.000 TYR 106 0.840 42.271 20.861 43.311 -99.200 -91.000 TRP 107 1.040 42.374 28.750 46.752 -99.200 -91.000 TRP6 107 1.020 43.457 30.833 47.032 -99.200 -91.000 TYR 126 0.840 42.962 30.045 83.904 -99.200 -91.000 TYR 149 0.840 46.328 32.715 72.478 -99.200 -91.000 PHE 150 1.000 53.312 37.299 70.304 -99.200 -91.000 TRP 158 1.040 34.171 22.969 73.029 -99.200 -91.000 TRP6 158 1.020 34.169 23.320 75.369 -99.200 -91.000 HIS 168 0.900 27.799 30.330 69.384 -99.200 -91.000 PHE 170 1.000 32.197 33.875 71.899 -99.200 -91.000 TYR 179 0.840 47.122 37.923 69.831 -99.200 -91.000 TRP 192 1.040 29.038 19.021 82.406 -99.200 -91.000 TRP6 192 1.020 28.253 20.671 83.904 -99.200 -91.000 HIS 203 0.900 50.565 29.151 71.526 -99.200 -91.000