============================================================================= 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 10.590 52.106 14.577 -99.200 -91.000 PHE 11 1.000 20.457 60.514 14.147 -99.200 -91.000 TYR 18 0.840 20.516 69.765 31.431 -99.200 -91.000 TYR 36 0.840 30.631 70.148 40.657 -99.200 -91.000 PHE 45 1.000 26.333 76.026 24.415 -99.200 -91.000 TYR 47 0.840 19.229 71.980 25.041 -99.200 -91.000 TRP 49 1.040 17.553 68.720 35.738 -99.200 -91.000 TRP6 49 1.020 19.703 69.529 36.256 -99.200 -91.000 PHE 51 1.000 15.386 68.501 38.872 -99.200 -91.000 PHE 57 1.000 10.860 65.370 43.111 -99.200 -91.000 PHE 61 1.000 14.013 67.435 45.428 -99.200 -91.000 PHE 75 1.000 10.556 70.275 40.652 -99.200 -91.000 HIS 82 0.900 5.700 53.574 33.854 -99.200 -91.000 TRP 83 1.040 9.315 52.593 42.684 -99.200 -91.000 TRP6 83 1.020 11.317 53.566 41.896 -99.200 -91.000 TYR 85 0.840 8.289 43.422 44.421 -99.200 -91.000 TRP 88 1.040 6.390 39.001 35.178 -99.200 -91.000 TRP6 88 1.020 5.290 40.782 34.067 -99.200 -91.000 TYR 105 0.840 24.239 41.097 45.308 -99.200 -91.000 TYR 107 0.840 23.143 50.441 46.162 -99.200 -91.000 TYR 113 0.840 20.724 49.929 43.297 -99.200 -91.000 HIS 115 0.900 10.080 47.907 43.371 -99.200 -91.000 TYR 119 0.840 11.184 55.259 36.306 -99.200 -91.000 PHE 123 1.000 8.098 50.346 33.214 -99.200 -91.000 PHE 124 1.000 15.341 57.071 30.881 -99.200 -91.000 TRP 125 1.040 12.726 53.859 28.148 -99.200 -91.000 TRP6 125 1.020 10.916 52.990 26.891 -99.200 -91.000 HIS 127 0.900 7.088 60.952 34.227 -99.200 -91.000 TYR 133 0.840 11.766 67.341 26.704 -99.200 -91.000 TRP 135 1.040 18.343 64.579 20.646 -99.200 -91.000 TRP6 135 1.020 19.990 63.171 19.702 -99.200 -91.000 TYR 136 0.840 18.327 59.610 28.100 -99.200 -91.000 TRP 137 1.040 23.916 65.230 30.782 -99.200 -91.000 TRP6 137 1.020 25.261 66.991 29.940 -99.200 -91.000 TYR 146 0.840 36.282 65.967 38.356 -99.200 -91.000 TYR 151 0.840 30.698 69.972 22.609 -99.200 -91.000 PHE 154 1.000 20.760 67.547 25.548 -99.200 -91.000 TRP 156 1.040 29.508 67.003 18.382 -99.200 -91.000 TRP6 156 1.020 29.618 64.682 18.770 -99.200 -91.000 TYR 164 0.840 24.349 54.671 25.927 -99.200 -91.000 PHE 166 1.000 30.847 55.241 26.356 -99.200 -91.000 HIS 171 0.900 35.964 44.852 33.065 -99.200 -91.000 TYR 173 0.840 30.837 45.136 41.865 -99.200 -91.000 TRP 181 1.040 26.318 36.965 27.012 -99.200 -91.000 TRP6 181 1.020 26.523 39.124 26.069 -99.200 -91.000 PHE 187 1.000 15.118 40.737 22.126 -99.200 -91.000 TYR 194 0.840 13.804 43.426 17.034 -99.200 -91.000 PHE 203 1.000 31.728 48.270 25.981 -99.200 -91.000 TYR 212 0.840 28.076 41.595 29.800 -99.200 -91.000 HIS 216 0.900 28.288 48.101 33.533 -99.200 -91.000 PHE 217 1.000 28.697 51.607 26.344 -99.200 -91.000 TRP 218 1.040 29.233 53.412 36.517 -99.200 -91.000 TRP6 218 1.020 30.394 54.894 37.952 -99.200 -91.000 PHE 221 1.000 27.846 61.967 30.761 -99.200 -91.000 TRP 229 1.040 16.839 54.512 26.175 -99.200 -91.000 TRP6 229 1.020 18.486 52.839 25.888 -99.200 -91.000 TYR 234 0.840 15.640 49.324 25.915 -99.200 -91.000 TYR 237 0.840 17.777 43.552 26.004 -99.200 -91.000 PHE 238 1.000 11.547 46.877 30.919 -99.200 -91.000 HIS 243 0.900 6.597 39.293 30.577 -99.200 -91.000 PHE 247 1.000 15.207 44.771 34.938 -99.200 -91.000 PHE 248 1.000 11.324 43.442 40.593 -99.200 -91.000 TYR 249 0.840 12.122 35.993 40.543 -99.200 -91.000 TRP 252 1.040 19.561 40.697 35.678 -99.200 -91.000 TRP6 252 1.020 17.939 39.810 34.199 -99.200 -91.000 HIS 258 0.900 19.482 52.355 30.070 -99.200 -91.000 PHE 265 1.000 18.577 45.303 20.918 -99.200 -91.000 HIS 272 0.900 31.337 61.029 20.904 -99.200 -91.000 TYR 273 0.840 35.558 58.208 26.347 -99.200 -91.000 PHE 274 1.000 29.437 63.425 24.581 -99.200 -91.000 TYR 279 0.840 29.648 61.787 35.428 -99.200 -91.000 HIS 280 0.900 33.934 61.507 41.562 -99.200 -91.000 HIS 281 0.900 27.560 57.753 40.296 -99.200 -91.000 TYR 284 0.840 35.342 53.336 40.037 -99.200 -91.000 TYR 294 0.840 43.239 69.055 33.039 -99.200 -91.000 PHE 307 1.000 37.269 52.891 36.576 -99.200 -91.000 PHE 309 1.000 42.244 54.452 27.589 -99.200 -91.000 TYR 312 0.840 36.120 45.955 38.346 -99.200 -91.000 TYR 318 0.840 33.629 53.269 23.093 -99.200 -91.000 TYR 319 0.840 39.567 55.259 23.553 -99.200 -91.000 TRP 330 1.040 47.285 52.512 25.664 -99.200 -91.000 TRP6 330 1.020 46.695 50.320 26.310 -99.200 -91.000 PHE 333 1.000 45.413 57.065 33.160 -99.200 -91.000