============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TYR 7 0.840 54.465 46.540 74.405 -99.200 -91.000 PHE 12 1.000 44.684 54.864 76.362 -99.200 -91.000 TYR 18 0.840 44.878 67.087 60.876 -99.200 -91.000 TYR 36 0.840 34.884 69.285 51.800 -99.200 -91.000 PHE 45 1.000 39.279 72.255 68.980 -99.200 -91.000 TYR 47 0.840 46.168 68.265 67.668 -99.200 -91.000 TRP 49 1.040 47.781 66.712 56.550 -99.200 -91.000 TRP6 49 1.020 45.682 67.707 56.142 -99.200 -91.000 PHE 51 1.000 50.067 67.002 53.391 -99.200 -91.000 PHE 57 1.000 54.591 64.512 48.723 -99.200 -91.000 PHE 61 1.000 51.478 67.169 46.703 -99.200 -91.000 PHE 75 1.000 55.097 69.159 51.866 -99.200 -91.000 HIS 82 0.900 59.746 50.869 55.641 -99.200 -91.000 TRP 83 1.040 55.830 51.882 46.705 -99.200 -91.000 TRP6 83 1.020 53.778 52.638 47.597 -99.200 -91.000 TYR 85 0.840 56.832 43.207 43.373 -99.200 -91.000 TRP 88 1.040 58.530 37.055 51.592 -99.200 -91.000 TRP6 88 1.020 59.593 38.586 53.059 -99.200 -91.000 TYR 105 0.840 40.829 41.050 42.141 -99.200 -91.000 TYR 107 0.840 41.928 50.537 42.953 -99.200 -91.000 TYR 113 0.840 44.453 49.443 45.730 -99.200 -91.000 HIS 115 0.900 55.103 47.241 45.440 -99.200 -91.000 TYR 119 0.840 54.104 53.552 53.502 -99.200 -91.000 PHE 123 1.000 57.000 47.996 55.744 -99.200 -91.000 PHE 124 1.000 49.961 54.358 59.221 -99.200 -91.000 TRP 125 1.040 52.453 50.608 61.375 -99.200 -91.000 TRP6 125 1.020 54.164 49.441 62.507 -99.200 -91.000 HIS 127 0.900 58.224 58.648 56.581 -99.200 -91.000 TYR 133 0.840 53.706 63.893 65.217 -99.200 -91.000 TRP 135 1.040 47.096 60.113 70.665 -99.200 -91.000 TRP6 135 1.020 45.451 58.567 71.359 -99.200 -91.000 TYR 136 0.840 46.875 56.409 62.291 -99.200 -91.000 TRP 137 1.040 41.542 62.614 60.821 -99.200 -91.000 TRP6 137 1.020 40.246 64.229 61.954 -99.200 -91.000 TYR 146 0.840 29.040 64.820 53.412 -99.200 -91.000 TYR 151 0.840 34.708 65.982 69.554 -99.200 -91.000 PHE 154 1.000 44.751 63.985 66.369 -99.200 -91.000 TRP 156 1.040 35.868 62.276 73.170 -99.200 -91.000 TRP6 156 1.020 35.783 60.018 72.455 -99.200 -91.000 TYR 164 0.840 40.884 51.323 63.747 -99.200 -91.000 PHE 166 1.000 34.191 52.102 63.052 -99.200 -91.000 HIS 171 0.900 29.082 43.044 54.825 -99.200 -91.000 TYR 173 0.840 33.862 44.326 46.023 -99.200 -91.000 TRP 181 1.040 38.530 33.929 59.443 -99.200 -91.000 TRP6 181 1.020 38.390 35.861 60.813 -99.200 -91.000 PHE 187 1.000 49.790 36.542 64.891 -99.200 -91.000 TYR 194 0.840 51.142 38.450 70.623 -99.200 -91.000 PHE 203 1.000 33.258 45.048 62.337 -99.200 -91.000 TYR 212 0.840 36.968 38.947 57.399 -99.200 -91.000 HIS 216 0.900 36.951 46.295 54.932 -99.200 -91.000 PHE 217 1.000 36.411 48.448 62.691 -99.200 -91.000 TRP 218 1.040 35.712 51.922 53.046 -99.200 -91.000 TRP6 218 1.020 34.630 53.688 51.881 -99.200 -91.000 PHE 221 1.000 37.361 59.548 60.078 -99.200 -91.000 TRP 229 1.040 48.350 51.050 63.465 -99.200 -91.000 TRP6 229 1.020 46.598 49.445 63.408 -99.200 -91.000 TYR 234 0.840 49.394 45.826 62.661 -99.200 -91.000 TYR 237 0.840 47.196 40.069 61.586 -99.200 -91.000 PHE 238 1.000 53.633 44.105 57.514 -99.200 -91.000 HIS 243 0.900 58.323 36.570 56.311 -99.200 -91.000 PHE 247 1.000 49.782 42.927 52.956 -99.200 -91.000 PHE 248 1.000 53.814 42.484 47.344 -99.200 -91.000 TYR 249 0.840 52.814 35.139 46.004 -99.200 -91.000 TRP 252 1.040 45.475 38.980 51.534 -99.200 -91.000 TRP6 252 1.020 47.055 37.829 52.863 -99.200 -91.000 HIS 258 0.900 45.660 49.651 59.027 -99.200 -91.000 PHE 265 1.000 46.205 41.104 66.988 -99.200 -91.000 HIS 272 0.900 34.065 56.701 69.725 -99.200 -91.000 TYR 273 0.840 29.677 55.091 63.761 -99.200 -91.000 PHE 274 1.000 35.970 59.582 66.454 -99.200 -91.000 TYR 279 0.840 35.662 60.117 55.476 -99.200 -91.000 HIS 280 0.900 31.492 61.013 49.309 -99.200 -91.000 HIS 281 0.900 37.668 56.975 50.135 -99.200 -91.000 TYR 284 0.840 29.633 52.671 49.538 -99.200 -91.000 TYR 294 0.840 22.255 67.257 59.164 -99.200 -91.000 PHE 307 1.000 27.844 51.568 52.815 -99.200 -91.000 PHE 309 1.000 22.977 51.843 61.968 -99.200 -91.000 TYR 312 0.840 28.833 45.062 49.813 -99.200 -91.000 TYR 318 0.840 31.469 49.559 66.099 -99.200 -91.000 TYR 319 0.840 25.653 51.706 66.274 -99.200 -91.000 TRP 330 1.040 17.888 49.210 63.318 -99.200 -91.000 TRP6 330 1.020 18.411 47.237 62.125 -99.200 -91.000 PHE 333 1.000 19.645 55.365 57.069 -99.200 -91.000