============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 5 1.000 19.743 18.365 10.902 -99.200 -91.000 HIS 7 0.900 16.309 25.857 13.449 -99.200 -91.000 PHE 9 1.000 12.962 30.191 14.992 -99.200 -91.000 TRP 11 1.040 16.597 26.898 22.053 -99.200 -91.000 TRP6 11 1.020 17.057 25.325 23.761 -99.200 -91.000 TRP 13 1.040 26.121 32.345 19.895 -99.200 -91.000 TRP6 13 1.020 24.489 31.482 18.403 -99.200 -91.000 TYR 23 0.840 17.236 15.809 26.530 -99.200 -91.000 TYR 29 0.840 17.946 15.056 19.972 -99.200 -91.000 HIS 40 0.900 20.937 39.621 13.857 -99.200 -91.000 TRP 46 1.040 10.316 34.816 12.892 -99.200 -91.000 TRP6 46 1.020 11.174 33.924 10.863 -99.200 -91.000 TRP 47 1.040 10.450 38.759 10.167 -99.200 -91.000 TRP6 47 1.020 11.036 41.050 9.940 -99.200 -91.000 TYR 50 0.840 16.748 33.220 8.562 -99.200 -91.000 TYR 55 0.840 29.450 37.265 4.925 -99.200 -91.000 PHE 67 1.000 29.478 30.183 16.225 -99.200 -91.000 TYR 82 0.840 24.871 19.611 10.868 -99.200 -91.000 HIS 89 0.900 18.877 36.714 1.336 -99.200 -91.000 PHE 103 1.000 21.765 47.762 6.727 -99.200 -91.000 PHE 108 1.000 24.585 45.537 2.882 -99.200 -91.000 TYR 111 0.840 29.229 41.028 -0.071 -99.200 -91.000 PHE 116 1.000 24.627 43.751 -2.724 -99.200 -91.000 HIS 117 0.900 22.472 38.618 -9.411 -99.200 -91.000 TYR 127 0.840 9.035 31.698 -5.980 -99.200 -91.000 TYR 132 0.840 17.858 37.161 -15.830 -99.200 -91.000 TYR 151 0.840 34.814 41.164 -2.767 -99.200 -91.000 TYR 159 0.840 29.975 33.434 7.825 -99.200 -91.000 PHE 171 1.000 29.675 25.497 7.112 -99.200 -91.000 PHE 173 1.000 26.038 26.253 1.217 -99.200 -91.000 HIS 178 0.900 14.710 32.548 -4.078 -99.200 -91.000 PHE 198 1.000 20.402 21.597 6.427 -99.200 -91.000 TYR 214 0.840 19.666 24.176 -6.282 -99.200 -91.000 PHE 223 1.000 10.918 22.992 2.688 -99.200 -91.000 TYR 225 0.840 9.391 12.592 5.803 -99.200 -91.000 PHE 233 1.000 0.889 10.532 11.406 -99.200 -91.000 TRP 240 1.040 -3.921 5.848 2.011 -99.200 -91.000 TRP6 240 1.020 -4.870 8.018 1.914 -99.200 -91.000 PHE 244 1.000 5.862 9.865 3.659 -99.200 -91.000 TRP 248 1.040 3.846 7.859 -0.823 -99.200 -91.000 TRP6 248 1.020 2.235 9.135 0.352 -99.200 -91.000 PHE 250 1.000 7.937 12.125 -0.377 -99.200 -91.000 PHE 259 1.000 11.669 20.251 6.912 -99.200 -91.000 HIS 263 0.900 13.422 28.857 9.797 -99.200 -91.000 HIS 269 0.900 7.055 34.048 7.761 -99.200 -91.000 PHE 278 1.000 4.465 25.329 19.235 -99.200 -91.000 TYR 284 0.840 5.695 18.468 16.487 -99.200 -91.000 PHE 290 1.000 5.715 6.943 8.911 -99.200 -91.000 TYR 294 0.840 9.109 4.895 5.967 -99.200 -91.000 TYR 296 0.840 12.913 9.857 1.999 -99.200 -91.000 TYR 298 0.840 21.264 14.217 9.234 -99.200 -91.000 TYR 305 0.840 10.094 31.806 19.363 -99.200 -91.000 PHE 307 1.000 3.788 30.986 16.334 -99.200 -91.000 HIS 308 0.900 2.881 33.770 23.920 -99.200 -91.000 HIS 321 0.900 19.