============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TYR 2 0.840 35.639 58.080 49.157 -99.200 -91.000 HIS 7 0.900 31.202 54.272 49.123 -99.200 -91.000 TYR 23 0.840 23.281 51.208 40.827 -99.200 -91.000 HIS 27 0.900 22.362 45.607 42.464 -99.200 -91.000 HIS 33 0.900 13.540 34.953 41.870 -99.200 -91.000 TYR 36 0.840 8.310 30.804 29.601 -99.200 -91.000 TYR 38 0.840 17.282 23.225 31.037 -99.200 -91.000 PHE 46 1.000 13.931 20.339 25.984 -99.200 -91.000 TRP 49 1.040 12.192 26.105 29.156 -99.200 -91.000 TRP6 49 1.020 14.015 25.540 27.780 -99.200 -91.000 PHE 61 1.000 10.292 39.630 14.393 -99.200 -91.000 TYR 81 0.840 33.757 35.547 -4.270 -99.200 -91.000 TRP 86 1.040 19.841 39.596 -4.239 -99.200 -91.000 TRP6 86 1.020 17.844 38.917 -5.296 -99.200 -91.000 PHE 88 1.000 15.745 43.467 3.629 -99.200 -91.000 TYR 89 0.840 12.402 47.159 -2.248 -99.200 -91.000 PHE 91 1.000 10.003 48.304 8.791 -99.200 -91.000 PHE 98 1.000 19.261 40.056 0.663 -99.200 -91.000 HIS 105 0.900 32.444 27.256 -13.119 -99.200 -91.000 TYR 140 0.840 38.966 45.433 1.901 -99.200 -91.000 TYR 154 0.840 29.768 25.413 3.743 -99.200 -91.000 TYR 173 0.840 28.802 62.980 5.044 -99.200 -91.000 TRP 177 1.040 35.511 53.023 14.689 -99.200 -91.000 TRP6 177 1.020 34.878 52.780 16.953 -99.200 -91.000 TYR 179 0.840 28.697 52.139 11.699 -99.200 -91.000 TYR 181 0.840 25.622 50.118 16.328 -99.200 -91.000 PHE 187 1.000 14.110 59.330 16.579 -99.200 -91.000 TRP 193 1.040 10.073 46.584 17.133 -99.200 -91.000 TRP6 193 1.020 9.952 46.984 14.811 -99.200 -91.000 TRP 195 1.040 19.954 48.337 17.110 -99.200 -91.000 TRP6 195 1.020 21.029 46.248 16.987 -99.200 -91.000 TYR 198 0.840 14.629 48.749 12.016 -99.200 -91.000 TYR 201 0.840 9.373 42.882 10.208 -99.200 -91.000 TRP 208 1.040 16.134 36.585 -1.595 -99.200 -91.000 TRP6 208 1.020 18.325 35.729 -1.531 -99.200 -91.000 TYR 213 0.840 20.811 30.623 -5.242 -99.200 -91.000 PHE 224 1.000 33.241 39.047 15.829 -99.200 -91.000 TYR 240 0.840 21.698 20.724 9.586 -99.200 -91.000 PHE 242 1.000 20.416 28.200 15.424 -99.200 -91.000 TYR 244 0.840 25.959 32.796 21.558 -99.200 -91.000 PHE 247 1.000 30.875 37.333 27.469 -99.200 -91.000 PHE 268 1.000 22.267 47.991 32.600 -99.200 -91.000 HIS 274 0.900 23.940 45.115 23.339 -99.200 -91.000 TYR 279 0.840 16.148 38.681 26.372 -99.200 -91.000 TRP 280 1.040 17.869 40.475 31.753 -99.200 -91.000 TRP6 280 1.020 18.803 42.557 32.320 -99.200 -91.000 TYR 282 0.840 8.049 36.953 29.191 -99.200 -91.000 PHE 283 1.000 13.281 34.857 26.799 -99.200 -91.000 PHE 285 1.000 21.848 37.480 25.607 -99.200 -91.000 PHE 299 1.000 26.777 27.888 22.770 -99.200 -91.000 PHE 308 1.000 30.533 27.261 27.258 -99.200 -91.000 TYR 315 0.840 21.562 21.782 22.003 -99.200 -91.000 PHE 326 1.000 28.376 23.397 25.374 -99.200 -91.000 HIS 327 0.900 35.515 24.258 20.700 -99.200 -91.000 HIS 328 0.900 35.595 27.725 28.727 -99.200 -91.000 TYR 329 0.840 37.808 34.772 24.226 -99.200 -91.000 PHE 332 1.000 40.371 33.369 30.859 -99.200 -91.000 HIS 343 0.900 24.095 31.533 42.699 -99.200 -91.000 TYR 353 0.840 30.716 39.812 33.564 -99.200 -91.000 PHE 354 1.000 34.891 41.809 29.096 -99.200 -91.000 HIS 364 0.900 34.700 39.348 20.313 -99.200 -91.000 TYR 365 0.840 40.575 35.464 16.362 -99.200 -91.000 PHE 366 1.000 33.152 33.220 12.163 -99.200 -91.000 TRP 374 1.040 30.485 22.313 14.982 -99.200 -91.000 TRP6 374 1.020 28.646 23.644 14.388 -99.200 -91.000