============================================================================= 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 6 0.840 10.178 52.101 14.431 -99.200 -91.000 PHE 11 1.000 20.150 60.664 13.942 -99.200 -91.000 TYR 18 0.840 20.257 69.838 31.297 -99.200 -91.000 TYR 36 0.840 30.370 70.201 40.613 -99.200 -91.000 PHE 45 1.000 25.918 76.169 24.146 -99.200 -91.000 TYR 47 0.840 18.847 72.108 24.857 -99.200 -91.000 TRP 49 1.040 17.335 68.849 35.588 -99.200 -91.000 TRP6 49 1.020 19.468 69.724 36.121 -99.200 -91.000 PHE 51 1.000 15.092 68.587 38.715 -99.200 -91.000 PHE 57 1.000 10.457 65.441 42.818 -99.200 -91.000 PHE 61 1.000 13.790 67.478 45.406 -99.200 -91.000 PHE 75 1.000 10.247 70.478 40.587 -99.200 -91.000 HIS 82 0.900 5.416 53.651 33.749 -99.200 -91.000 TRP 83 1.040 9.105 52.620 42.679 -99.200 -91.000 TRP6 83 1.020 11.106 53.588 41.884 -99.200 -91.000 TYR 85 0.840 7.883 43.482 44.355 -99.200 -91.000 TRP 88 1.040 6.157 38.924 35.089 -99.200 -91.000 TRP6 88 1.020 5.037 40.671 33.946 -99.200 -91.000 TYR 105 0.840 23.923 41.128 45.181 -99.200 -91.000 TYR 107 0.840 22.869 50.453 46.036 -99.200 -91.000 TYR 113 0.840 20.347 49.909 43.168 -99.200 -91.000 HIS 115 0.900 9.744 47.799 43.143 -99.200 -91.000 TYR 119 0.840 10.772 55.264 36.176 -99.200 -91.000 PHE 123 1.000 7.852 50.323 33.207 -99.200 -91.000 PHE 124 1.000 15.039 57.166 30.855 -99.200 -91.000 TRP 125 1.040 12.408 53.826 28.017 -99.200 -91.000 TRP6 125 1.020 10.624 52.917 26.746 -99.200 -91.000 HIS 127 0.900 6.720 61.127 34.011 -99.200 -91.000 TYR 133 0.840 11.440 67.486 26.549 -99.200 -91.000 TRP 135 1.040 18.078 64.673 20.453 -99.200 -91.000 TRP6 135 1.020 19.693 63.209 19.543 -99.200 -91.000 TYR 136 0.840 18.021 59.697 27.921 -99.200 -91.000 TRP 137 1.040 23.608 65.291 30.580 -99.200 -91.000 TRP6 137 1.020 24.944 67.106 29.855 -99.200 -91.000 TYR 146 0.840 36.085 66.095 38.393 -99.200 -91.000 TYR 151 0.840 30.493 70.179 22.484 -99.200 -91.000 PHE 154 1.000 20.530 67.689 25.333 -99.200 -91.000 TRP 156 1.040 29.234 67.086 18.295 -99.200 -91.000 TRP6 156 1.020 29.398 64.756 18.632 -99.200 -91.000 TYR 164 0.840 24.067 54.785 25.805 -99.200 -91.000 PHE 166 1.000 30.650 55.276 26.433 -99.200 -91.000 HIS 171 0.900 35.648 44.823 32.899 -99.200 -91.000 TYR 173 0.840 31.044 44.702 41.828 -99.200 -91.000 TRP 181 1.040 25.943 36.822 26.882 -99.200 -91.000 TRP6 181 1.020 26.095 38.974 25.915 -99.200 -91.000 PHE 187 1.000 14.752 40.632 22.033 -99.200 -91.000 TYR 194 0.840 13.530 43.386 16.830 -99.200 -91.000 PHE 203 1.000 31.693 48.182 25.881 -99.200 -91.000 TYR 212 0.840 27.730 41.441 29.748 -99.200 -91.000 HIS 216 0.900 27.934 48.115 33.418 -99.200 -91.000 PHE 217 1.000 28.498 51.553 26.254 -99.200 -91.000 TRP 218 1.040 29.144 53.511 36.277 -99.200 -91.000 TRP6 218 1.020 30.210 55.038 37.741 -99.200 -91.000 PHE 221 1.000 27.577 62.078 30.582 -99.200 -91.000 TRP 229 1.040 16.490 54.578 26.090 -99.200 -91.000 TRP6 229 1.020 18.202 52.946 25.860 -99.200 -91.000 TYR 234 0.840 15.384 49.336 25.799 -99.200 -91.000 TYR 237 0.840 17.507 43.521 25.986 -99.200 -91.000 PHE 238 1.000 11.146 46.892 30.748 -99.200 -91.000 HIS 243 0.900 6.271 39.323 30.417 -99.200 -91.000 PHE 247 1.000 14.976 44.781 34.823 -99.200 -91.000 PHE 248 1.000 10.966 43.398 40.462 -99.200 -91.000 TYR 249 0.840 11.889 35.953 40.405 -99.200 -91.000 TRP 252 1.040 19.149 40.634 35.586 -99.200 -91.000 TRP6 252 1.020 17.571 39.859 33.991 -99.200 -91.000 HIS 258 0.900 19.278 52.429 30.002 -99.200 -91.000 PHE 265 1.000 18.436 45.241 20.798 -99.200 -91.000 HIS 272 0.900 30.950 61.082 20.704 -99.200 -91.000 TYR 273 0.840 35.308 58.316 26.315 -99.200 -91.000 PHE 274 1.000 29.176 63.426 24.464 -99.200 -91.000 TYR 279 0.840 29.443 61.874 35.412 -99.200 -91.000 HIS 280 0.900 33.618 61.587 41.564 -99.200 -91.000 HIS 281 0.900 27.594 57.573 40.094 -99.200 -91.000 TYR 284 0.840 35.332 53.445 39.964 -99.200 -91.000 TYR 294 0.840 43.068 69.174 32.978 -99.200 -91.000 PHE 307 1.000 36.966 52.865 36.411 -99.200 -91.000 PHE 309 1.000 42.100 54.431 27.422 -99.200 -91.000 TYR 312 0.840 35.850 45.877 38.261 -99.200 -91.000 TYR 318 0.840 33.372 53.242 22.917 -99.200 -91.000 TYR 319 0.840 39.369 55.226 23.401 -99.200 -91.000 TRP 330 1.040 47.055 52.613 25.576 -99.200 -91.000 TRP6 330 1.020 46.462 50.462 26.349 -99.200 -91.000 PHE 333 1.000 45.329 57.093 33.060 -99.200 -91.000