============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 66.422 31.971 55.049 -99.200 -91.000 HIS 28 0.900 62.812 50.950 52.383 -99.200 -91.000 TRP 38 1.040 42.439 44.864 44.996 -99.200 -91.000 TRP6 38 1.020 41.215 42.869 44.678 -99.200 -91.000 TYR 43 0.840 28.926 36.979 54.120 -99.200 -91.000 PHE 48 1.000 38.387 36.008 67.845 -99.200 -91.000 HIS 51 0.900 42.869 38.810 62.663 -99.200 -91.000 TYR 52 0.840 41.026 28.876 62.983 -99.200 -91.000 HIS 62 0.900 34.466 24.891 53.207 -99.200 -91.000 HIS 63 0.900 37.422 29.586 59.749 -99.200 -91.000 HIS 67 0.900 28.791 37.438 63.399 -99.200 -91.000 PHE 78 1.000 34.155 32.111 69.585 -99.200 -91.000 TRP 79 1.040 30.728 36.860 74.727 -99.200 -91.000 TRP6 79 1.020 28.968 35.470 75.446 -99.200 -91.000 TRP 91 1.040 33.647 27.391 70.560 -99.200 -91.000 TRP6 91 1.020 31.484 27.839 69.736 -99.200 -91.000 TRP 92 1.040 39.165 28.043 68.203 -99.200 -91.000 TRP6 92 1.020 39.364 30.207 67.295 -99.200 -91.000 TRP 98 1.040 48.581 28.017 66.320 -99.200 -91.000 TRP6 98 1.020 47.310 29.808 65.436 -99.200 -91.000 HIS 107 0.900 59.923 24.436 69.934 -99.200 -91.000 TRP 111 1.040 51.013 40.626 71.407 -99.200 -91.000 TRP6 111 1.020 52.440 40.792 73.276 -99.200 -91.000 TRP 113 1.040 46.270 34.850 63.697 -99.200 -91.000 TRP6 113 1.020 47.454 36.356 62.323 -99.200 -91.000 TRP 128 1.040 50.356 29.738 74.900 -99.200 -91.000 TRP6 128 1.020 48.696 30.185 76.522 -99.200 -91.000 HIS 130 0.900 44.901 33.108 78.569 -99.200 -91.000 TYR 131 0.840 43.708 41.871 72.715 -99.200 -91.000 TRP 147 1.040 58.018 35.425 72.151 -99.200 -91.000 TRP6 147 1.020 55.782 36.054 71.741 -99.200 -91.000 TYR 162 0.840 45.085 41.912 66.697 -99.200 -91.000 PHE 163 1.000 51.325 46.282 65.739 -99.200 -91.000 HIS 165 0.900 47.289 49.646 68.985 -99.200 -91.000 HIS 171 0.900 34.686 48.691 64.330 -99.200 -91.000 HIS 173 0.900 37.168 58.879 66.747 -99.200 -91.000 TYR 180 0.840 41.650 53.570 59.250 -99.200 -91.000 HIS 215 0.900 38.225 44.008 59.259 -99.200 -91.000 HIS 224 0.900 23.609 56.359 56.748 -99.200 -91.000 PHE 248 1.000 17.075 38.887 62.742 -99.200 -91.000 HIS 266 0.900 13.229 43.458 54.290 -99.200 -91.000 HIS 268 0.900 18.855 52.469 53.984 -99.200 -91.000 TYR 269 0.840 16.865 44.986 56.536 -99.200 -91.000 TRP 272 1.040 19.951 36.275 50.085 -99.200 -91.000 TRP6 272 1.020 21.198 38.180 50.743 -99.200 -91.000 TRP 281 1.040 28.603 37.457 49.783 -99.200 -91.000 TRP6 281 1.020 26.550 38.213 50.665 -99.200 -91.000 TYR 283 0.840 28.528 32.714 56.582 -99.200 -91.000 HIS 286 0.900 30.110 25.280 60.873 -99.200 -91.000 HIS 297 0.900 21.392 47.537 51.009 -99.200 -91.000 TRP 300 1.040 22.562 52.503 55.634 -99.200 -91.000 TRP6 300 1.020 20.801 53.567 56.799 -99.200 -91.000 PHE 304 1.000 22.645 41.823 69.727 -99.200 -91.000 HIS 320 0.900 35.263 44.949 60.558 -99.200 -91.000 TYR 322 0.840 29.112 47.475 55.977 -99.200 -91.000 PHE 333 1.000 50.647 38.630 50.482 -99.200 -91.000 PHE 349 1.000 46.389 37.502 47.727 -99.200 -91.000 TYR 355 0.840 47.423 26.299 55.372 -99.200 -91.000