============================================================================= 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 66.584 32.042 54.952 -99.200 -91.000 HIS 28 0.900 63.106 50.969 52.250 -99.200 -91.000 TRP 38 1.040 42.730 44.828 45.083 -99.200 -91.000 TRP6 38 1.020 41.560 42.808 44.798 -99.200 -91.000 TYR 43 0.840 29.248 37.014 54.215 -99.200 -91.000 PHE 48 1.000 38.869 36.079 67.829 -99.200 -91.000 HIS 51 0.900 43.253 38.824 62.731 -99.200 -91.000 TYR 52 0.840 41.388 28.865 63.037 -99.200 -91.000 HIS 62 0.900 34.780 24.892 53.228 -99.200 -91.000 HIS 63 0.900 37.735 29.530 59.814 -99.200 -91.000 HIS 67 0.900 29.177 37.517 63.509 -99.200 -91.000 PHE 78 1.000 34.661 32.030 69.654 -99.200 -91.000 TRP 79 1.040 31.266 37.033 74.802 -99.200 -91.000 TRP6 79 1.020 29.532 35.628 75.561 -99.200 -91.000 TRP 91 1.040 34.001 27.408 70.643 -99.200 -91.000 TRP6 91 1.020 31.842 27.910 69.842 -99.200 -91.000 TRP 92 1.040 39.502 28.037 68.269 -99.200 -91.000 TRP6 92 1.020 39.769 30.197 67.381 -99.200 -91.000 TRP 98 1.040 48.969 28.049 66.444 -99.200 -91.000 TRP6 98 1.020 47.658 29.817 65.584 -99.200 -91.000 HIS 107 0.900 60.452 24.608 69.927 -99.200 -91.000 TRP 111 1.040 51.672 40.702 71.638 -99.200 -91.000 TRP6 111 1.020 53.123 40.798 73.507 -99.200 -91.000 TRP 113 1.040 46.646 34.845 63.806 -99.200 -91.000 TRP6 113 1.020 47.775 36.399 62.444 -99.200 -91.000 TRP 128 1.040 50.779 29.657 75.102 -99.200 -91.000 TRP6 128 1.020 49.104 30.112 76.709 -99.200 -91.000 HIS 130 0.900 45.158 33.220 78.700 -99.200 -91.000 TYR 131 0.840 44.125 41.851 72.622 -99.200 -91.000 TRP 147 1.040 58.586 35.419 72.182 -99.200 -91.000 TRP6 147 1.020 56.390 36.196 71.844 -99.200 -91.000 TYR 162 0.840 45.401 41.967 66.791 -99.200 -91.000 PHE 163 1.000 51.675 46.357 65.748 -99.200 -91.000 HIS 165 0.900 47.716 49.780 68.958 -99.200 -91.000 HIS 171 0.900 35.036 48.811 64.390 -99.200 -91.000 HIS 173 0.900 37.719 58.714 66.862 -99.200 -91.000 TYR 180 0.840 41.935 53.637 59.348 -99.200 -91.000 HIS 215 0.900 38.481 43.968 59.419 -99.200 -91.000 HIS 224 0.900 24.195 56.115 56.663 -99.200 -91.000 PHE 248 1.000 17.289 38.872 62.822 -99.200 -91.000 HIS 266 0.900 13.506 43.472 54.300 -99.200 -91.000 HIS 268 0.900 19.205 52.478 53.904 -99.200 -91.000 TYR 269 0.840 17.140 44.986 56.612 -99.200 -91.000 TRP 272 1.040 20.196 36.303 50.121 -99.200 -91.000 TRP6 272 1.020 21.451 38.193 50.777 -99.200 -91.000 TRP 281 1.040 28.924 37.520 49.918 -99.200 -91.000 TRP6 281 1.020 26.860 38.308 50.741 -99.200 -91.000 TYR 283 0.840 28.884 32.774 56.657 -99.200 -91.000 HIS 286 0.900 30.403 25.268 60.926 -99.200 -91.000 HIS 297 0.900 21.706 47.562 51.080 -99.200 -91.000 TRP 300 1.040 22.863 52.425 55.684 -99.200 -91.000 TRP6 300 1.020 21.130 53.543 56.831 -99.200 -91.000 PHE 304 1.000 22.753 41.813 69.799 -99.200 -91.000 HIS 320 0.900 35.532 45.130 60.577 -99.200 -91.000 TYR 322 0.840 29.442 47.538 56.042 -99.200 -91.000 PHE 333 1.000 50.977 38.634 50.564 -99.200 -91.000 PHE 349 1.000 46.676 37.512 47.737 -99.200 -91.000 TYR 355 0.840 47.769 26.371 55.393 -99.200 -91.000