============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. HIS 3 0.900 3.040 44.602 45.245 -99.200 -91.000 HIS 14 0.900 11.605 32.695 29.963 -99.200 -91.000 PHE 21 1.000 2.163 32.520 39.583 -99.200 -91.000 HIS 27 0.900 -9.440 38.073 37.452 -99.200 -91.000 HIS 29 0.900 -5.443 31.262 44.647 -99.200 -91.000 PHE 35 1.000 3.350 40.077 35.175 -99.200 -91.000 PHE 62 1.000 6.250 48.055 30.569 -99.200 -91.000 PHE 96 1.000 11.356 44.142 45.448 -99.200 -91.000 PHE 99 1.000 6.997 47.186 44.065 -99.200 -91.000 PHE 114 1.000 17.676 30.028 31.532 -99.200 -91.000 PHE 119 1.000 15.770 33.265 43.951 -99.200 -91.000 PHE 125 1.000 14.426 46.559 49.091 -99.200 -91.000 HIS 126 0.900 15.158 41.677 55.926 -99.200 -91.000 TYR 130 0.840 7.536 31.205 47.223 -99.200 -91.000 PHE 132 1.000 4.855 29.966 36.299 -99.200 -91.000 TYR 133 0.840 11.926 24.749 35.490 -99.200 -91.000 PHE 142 1.000 20.147 18.562 32.674 -99.200 -91.000 PHE 143 1.000 17.028 24.370 34.170 -99.200 -91.000 HIS 145 0.900 21.872 14.820 38.816 -99.200 -91.000 PHE 157 1.000 26.906 17.999 31.016 -99.200 -91.000 PHE 177 1.000 22.293 15.488 29.621 -99.200 -91.000 TYR 189 0.840 27.626 23.865 32.156 -99.200 -91.000 TRP 191 1.040 25.813 34.259 32.655 -99.200 -91.000 TRP6 191 1.020 25.863 35.238 34.827 -99.200 -91.000 HIS 194 0.900 25.029 32.716 39.327 -99.200 -91.000 TYR 199 0.840 16.395 26.705 39.421 -99.200 -91.000 PHE 210 1.000 -1.939 18.089 33.076 -99.200 -91.000 PHE 211 1.000 -0.093 12.219 39.976 -99.200 -91.000 TYR 232 0.840 4.498 24.478 46.759 -99.200 -91.000 TRP 251 1.040 -7.762 28.882 5.067 -99.200 -91.000 TRP6 251 1.020 -6.688 27.148 6.296 -99.200 -91.000 TYR 262 0.840 -0.495 26.758 15.131 -99.200 -91.000 PHE 265 1.000 8.729 24.881 12.931 -99.200 -91.000 PHE 290 1.000 0.113 23.975 4.403 -99.200 -91.000 TRP 292 1.040 5.097 27.085 8.251 -99.200 -91.000 TRP6 292 1.020 6.182 26.627 6.176 -99.200 -91.000 TYR 305 0.840 14.146 33.855 23.663 -99.200 -91.000 PHE 306 1.000 16.907 37.806 23.328 -99.200 -91.000 HIS 309 0.900 10.532 44.648 13.070 -99.200 -91.000 PHE 317 1.000 14.106 34.016 2.963 -99.200 -91.000 PHE 322 1.000 4.237 25.835 0.479 -99.200 -91.000 PHE 331 1.000 -4.262 32.395 6.305 -99.200 -91.000 PHE 335 1.000 7.715 37.936 14.449 -99.200 -91.000 TRP 336 1.040 1.960 36.523 17.675 -99.200 -91.000 TRP6 336 1.020 3.578 35.674 19.182 -99.200 -91.000 HIS 345 0.900 -11.687 26.946 14.181 -99.200 -91.000 PHE 351 1.000 1.453 23.228 18.038 -99.200 -91.000 HIS 354 0.900 8.793 25.831 19.966 -99.200 -91.000 TRP 357 1.040 5.577 22.383 29.823 -99.200 -91.000 TRP6 357 1.020 5.547 20.154 29.003 -99.200 -91.000 TRP 373 1.040 11.092 20.190 12.896 -99.200 -91.000 TRP6 373 1.020 10.375 19.142 10.904 -99.200 -91.000 TYR 376 0.840 14.834 28.103 20.484 -99.200 -91.000 TRP 457 1.040 3.462 33.585 48.495 -99.200 -91.000 TRP6 457 1.020 2.996 33.548 46.173 -99.200 -91.000 HIS 460 0.900 6.123 36.731 54.612 -99.200 -91.000