============================================================================= 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. HIS 3 0.900 41.723 26.713 22.021 -99.200 -91.000 TYR 9 0.840 30.199 28.817 25.647 -99.200 -91.000 TYR 17 0.840 34.837 34.620 16.791 -99.200 -91.000 PHE 24 1.000 50.778 32.979 28.692 -99.200 -91.000 PHE 26 1.000 42.396 39.328 29.569 -99.200 -91.000 TYR 30 0.840 50.354 37.061 32.544 -99.200 -91.000 PHE 32 1.000 44.945 30.592 39.197 -99.200 -91.000 TRP 35 1.040 46.436 35.330 41.622 -99.200 -91.000 TRP6 35 1.020 44.759 34.023 42.651 -99.200 -91.000 TRP 39 1.040 51.017 35.332 47.486 -99.200 -91.000 TRP6 39 1.020 49.789 33.580 46.475 -99.200 -91.000 TRP 41 1.040 58.109 41.059 41.971 -99.200 -91.000 TRP6 41 1.020 56.467 41.550 40.328 -99.200 -91.000 PHE 70 1.000 47.514 25.425 36.288 -99.200 -91.000 HIS 82 0.900 39.576 32.967 49.865 -99.200 -91.000 HIS 87 0.900 45.985 28.868 42.604 -99.200 -91.000 HIS 89 0.900 47.297 23.596 51.831 -99.200 -91.000 PHE 91 1.000 54.445 30.190 45.484 -99.200 -91.000 HIS 93 0.900 52.299 19.468 48.493 -99.200 -91.000 HIS 103 0.900 47.716 36.569 51.000 -99.200 -91.000 TYR 110 0.840 50.529 41.579 47.263 -99.200 -91.000 PHE 141 1.000 42.268 52.703 0.455 -99.200 -91.000 PHE 153 1.000 26.951 57.395 -1.536 -99.200 -91.000 HIS 155 0.900 19.914 63.570 4.619 -99.200 -91.000 PHE 156 1.000 24.122 54.255 0.862 -99.200 -91.000 TRP 171 1.040 36.096 54.874 7.084 -99.200 -91.000 TRP6 171 1.020 36.682 53.687 5.132 -99.200 -91.000 PHE 191 1.000 50.934 46.822 41.730 -99.200 -91.000 PHE 204 1.000 50.775 44.501 54.216 -99.200 -91.000 PHE 208 1.000 57.081 46.468 57.540 -99.200 -91.000 HIS 213 0.900 60.704 55.656 55.809 -99.200 -91.000 PHE 228 1.000 50.839 48.809 37.247 -99.200 -91.000 PHE 232 1.000 44.039 53.456 42.680 -99.200 -91.000 TYR 239 0.840 41.177 47.488 40.352 -99.200 -91.000 HIS 259 0.900 28.063 48.378 14.074 -99.200 -91.000 TYR 278 0.840 28.777 39.772 -10.148 -99.200 -91.000 HIS 294 0.900 29.808 40.481 24.025 -99.200 -91.000 TRP 310 1.040 25.924 47.783 48.889 -99.200 -91.000 TRP6 310 1.020 24.725 45.922 49.737 -99.200 -91.000 PHE 311 1.000 28.961 51.164 54.077 -99.200 -91.000 PHE 329 1.000 41.696 44.939 27.863 -99.200 -91.000 TYR 349 0.840 36.709 46.172 -7.747 -99.200 -91.000 PHE 363 1.000 20.004 64.058 -12.385 -99.200 -91.000 HIS 384 0.900 17.099 77.413 -11.316 -99.200 -91.000 TYR 416 0.840 19.330 79.220 -22.866 -99.200 -91.000 PHE 417 1.000 21.413 74.943 -21.576 -99.200 -91.000 HIS 421 0.900 26.034 73.040 -27.012 -99.200 -91.000 HIS 426 0.900 37.765 73.230 -16.959 -99.200 -91.000 PHE 433 1.000 31.414 69.721 -10.195 -99.200 -91.000 PHE 444 1.000 43.651 62.786 9.738 -99.200 -91.000 TYR 450 0.840 52.292 60.746 7.520 -99.200 -91.000 TYR 456 0.840 52.274 53.149 19.017 -99.200 -91.000