============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 24 0.840 5.967 53.977 77.052 -99.200 -91.000 TYR 27 0.840 6.704 44.869 75.361 -99.200 -91.000 TYR 28 0.840 9.957 52.382 78.655 -99.200 -91.000 TYR 29 0.840 9.431 48.343 70.724 -99.200 -91.000 PHE 40 1.000 15.363 52.290 63.511 -99.200 -91.000 TYR 42 0.840 16.303 45.538 63.935 -99.200 -91.000 TYR 46 0.840 21.393 32.973 72.626 -99.200 -91.000 TRP 55 1.040 16.725 44.516 73.605 -99.200 -91.000 TRP6 55 1.020 18.295 42.755 73.443 -99.200 -91.000 PHE 62 1.000 17.179 48.703 77.739 -99.200 -91.000 PHE 63 1.000 20.957 48.885 85.293 -99.200 -91.000 TYR 66 0.840 19.248 37.666 75.363 -99.200 -91.000 HIS 74 0.900 20.156 51.925 70.582 -99.200 -91.000 TYR 75 0.840 27.268 55.220 74.995 -99.200 -91.000 TYR 76 0.840 30.891 51.294 73.018 -99.200 -91.000 TYR 81 0.840 24.446 60.395 63.173 -99.200 -91.000 TYR 83 0.840 35.641 60.191 63.961 -99.200 -91.000 TYR 84 0.840 32.746 58.035 60.064 -99.200 -91.000 HIS 88 0.900 36.383 62.866 59.436 -99.200 -91.000 TYR 93 0.840 24.730 53.306 56.353 -99.200 -91.000 HIS 105 0.900 22.402 38.266 72.979 -99.200 -91.000 TYR 106 0.840 24.918 35.877 62.648 -99.200 -91.000 TYR 110 0.840 29.644 34.423 63.674 -99.200 -91.000 PHE 114 1.000 28.301 39.072 59.622 -99.200 -91.000 TRP 115 1.040 28.231 46.927 55.729 -99.200 -91.000 TRP6 115 1.020 26.505 48.229 56.688 -99.200 -91.000 TYR 122 0.840 28.256 44.599 66.452 -99.200 -91.000 PHE 130 1.000 37.355 37.930 69.124 -99.200 -91.000 HIS 142 0.900 37.425 46.725 61.115 -99.200 -91.000 HIS 146 0.900 34.854 46.710 56.612 -99.200 -91.000 TYR 151 0.840 25.653 53.422 51.109 -99.200 -91.000 TYR 157 0.840 36.751 42.426 52.939 -99.200 -91.000 PHE 172 1.000 38.611 57.377 58.894 -99.200 -91.000 PHE 178 1.000 43.989 57.523 70.463 -99.200 -91.000 TYR 179 0.840 34.014 62.081 68.903 -99.200 -91.000 TRP 186 1.040 47.933 54.894 68.220 -99.200 -91.000 TRP6 186 1.020 47.260 55.847 66.162 -99.200 -91.000 TYR 193 0.840 42.393 38.107 70.679 -99.200 -91.000 TYR 211 0.840 49.075 40.915 68.660 -99.200 -91.000 HIS 216 0.900 59.592 47.356 53.713 -99.200 -91.000 TYR 217 0.840 54.066 46.391 48.175 -99.200 -91.000 TYR 221 0.840 48.841 35.191 52.333 -99.200 -91.000 HIS 231 0.900 40.084 40.425 57.727 -99.200 -91.000 TYR 242 0.840 52.355 54.115 65.976 -99.200 -91.000 HIS 250 0.900 58.557 50.103 60.325 -99.200 -91.000 TYR 251 0.840 61.473 47.231 58.303 -99.200 -91.000 PHE 267 1.000 45.250 57.245 55.641 -99.200 -91.000 TYR 268 0.840 35.292 61.929 55.412 -99.200 -91.000 TYR 274 0.840 41.953 63.403 45.510 -99.200 -91.000 PHE 281 1.000 48.777 47.742 50.313 -99.200 -91.000 TYR 296 0.840 46.774 69.720 56.527 -99.200 -91.000 PHE 310 1.000 51.198 55.815 52.213 -99.200 -91.000