============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 10 1.000 8.268 40.540 51.097 -99.200 -91.000 PHE 13 1.000 15.750 54.650 48.278 -99.200 -91.000 HIS 14 0.900 22.078 50.434 46.890 -99.200 -91.000 TYR 20 0.840 24.112 53.801 37.975 -99.200 -91.000 PHE 26 1.000 24.690 62.912 36.019 -99.200 -91.000 TYR 29 0.840 15.571 57.172 43.642 -99.200 -91.000 TYR 33 0.840 5.458 47.077 46.272 -99.200 -91.000 TRP 46 1.040 8.534 34.761 45.887 -99.200 -91.000 TRP6 46 1.020 8.946 36.414 47.536 -99.200 -91.000 TRP 52 1.040 7.598 58.421 44.204 -99.200 -91.000 TRP6 52 1.020 5.616 59.356 45.069 -99.200 -91.000 HIS 57 0.900 3.537 49.392 50.888 -99.200 -91.000 PHE 60 1.000 1.067 45.500 44.262 -99.200 -91.000 PHE 67 1.000 -9.797 42.005 41.663 -99.200 -91.000 TRP 86 1.040 -8.682 48.964 39.766 -99.200 -91.000 TRP6 86 1.020 -8.934 46.909 40.912 -99.200 -91.000 HIS 87 0.900 0.661 50.958 39.331 -99.200 -91.000 TRP 114 1.040 4.685 30.584 29.631 -99.200 -91.000 TRP6 114 1.020 6.549 32.010 29.920 -99.200 -91.000 TYR 118 0.840 10.598 27.228 19.673 -99.200 -91.000 TYR 125 0.840 21.716 44.733 25.420 -99.200 -91.000 PHE 128 1.000 29.135 48.803 30.456 -99.200 -91.000 TYR 131 0.840 25.861 60.739 28.874 -99.200 -91.000 TRP 137 1.040 31.565 62.553 30.548 -99.200 -91.000 TRP6 137 1.020 30.728 61.102 28.861 -99.200 -91.000 PHE 153 1.000 28.491 40.862 30.488 -99.200 -91.000 PHE 165 1.000 28.011 63.763 15.920 -99.200 -91.000 HIS 171 0.900 31.146 57.286 26.291 -99.200 -91.000 HIS 177 0.900 40.151 55.022 19.126 -99.200 -91.000 TYR 193 0.840 20.995 62.202 19.255 -99.200 -91.000 PHE 199 1.000 21.981 60.835 7.590 -99.200 -91.000 TRP 201 1.040 25.329 59.804 16.860 -99.200 -91.000 TRP6 201 1.020 27.240 59.125 18.108 -99.200 -91.000 TYR 204 0.840 32.199 59.898 13.728 -99.200 -91.000 PHE 205 1.000 25.340 54.813 13.655 -99.200 -91.000 TRP 208 1.040 33.049 53.457 14.482 -99.200 -91.000 TRP6 208 1.020 31.679 54.933 15.746 -99.200 -91.000 TRP 213 1.040 19.892 47.999 19.423 -99.200 -91.000 TRP6 213 1.020 20.202 45.726 20.018 -99.200 -91.000 PHE 220 1.000 9.408 54.866 19.548 -99.200 -91.000 TYR 226 0.840 11.899 55.830 16.175 -99.200 -91.000 TYR 249 0.840 6.020 47.123 21.208 -99.200 -91.000 HIS 267 0.900 5.933 51.302 30.368 -99.200 -91.000 PHE 274 1.000 8.538 40.420 27.542 -99.200 -91.000 TYR 283 0.840 2.755 34.949 14.740 -99.200 -91.000 PHE 284 1.000 3.345 43.809 11.975 -99.200 -91.000 HIS 291 0.900 14.467 48.920 29.097 -99.200 -91.000 TYR 293 0.840 19.718 50.087 33.812 -99.200 -91.000 TYR 301 0.840 8.230 35.028 35.534 -99.200 -91.000 PHE 304 1.000 12.204 31.022 33.640 -99.200 -91.000 TRP 312 1.040 17.287 36.787 14.812 -99.200 -91.000 TRP6 312 1.020 18.241 37.696 12.832 -99.200 -91.000 HIS 319 0.900 19.297 30.098 16.357 -99.200 -91.000 TRP 325 1.040 23.169 40.777 33.571 -99.200 -91.000 TRP6 325 1.020 21.712 38.939 33.941 -99.200 -91.000 PHE 332 1.000 17.058 46.613 44.862 -99.200 -91.000 HIS 346 0.900 24.753 28.345 30.200 -99.200 -91.000 TYR 365 0.840 20.217 46.300 49.542 -99.200 -91.000 TRP 367 1.040 10.582 53.280 50.862 -99.200 -91.000 TRP6 367 1.020 8.216 53.549 50.737 -99.200 -91.000 TYR 372 0.840 11.926 56.902 46.798 -99.200 -91.000