============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 22 0.840 55.232 14.779 -2.810 -99.200 -91.000 PHE 28 1.000 38.729 10.897 -4.344 -99.200 -91.000 PHE 35 1.000 52.117 16.084 5.148 -99.200 -91.000 HIS 41 0.900 74.163 14.022 15.567 -99.200 -91.000 TYR 52 0.840 49.877 23.168 5.482 -99.200 -91.000 TYR 58 0.840 57.896 26.812 -8.466 -99.200 -91.000 PHE 97 1.000 52.249 29.917 -19.151 -99.200 -91.000 TYR 105 0.840 38.331 20.850 -18.022 -99.200 -91.000 TYR 118 0.840 31.145 18.137 -6.222 -99.200 -91.000 TYR 130 0.840 46.386 17.664 -1.905 -99.200 -91.000 PHE 152 1.000 39.831 32.755 23.698 -99.200 -91.000 PHE 159 1.000 44.377 11.543 12.196 -99.200 -91.000 PHE 164 1.000 36.534 18.777 11.926 -99.200 -91.000 HIS 182 0.900 45.459 27.439 -9.136 -99.200 -91.000 PHE 194 1.000 39.695 22.132 8.881 -99.200 -91.000 TRP 215 1.040 62.140 35.374 -1.297 -99.200 -91.000 TRP6 215 1.020 63.936 33.852 -1.155 -99.200 -91.000 TRP 219 1.040 61.627 32.058 2.247 -99.200 -91.000 TRP6 219 1.020 63.094 30.478 3.213 -99.200 -91.000 HIS 234 0.900 43.557 37.647 -18.894 -99.200 -91.000 TRP 239 1.040 53.911 35.157 -18.276 -99.200 -91.000 TRP6 239 1.020 55.455 33.615 -19.169 -99.200 -91.000 TYR 254 0.840 42.648 46.255 -6.447 -99.200 -91.000 TRP 269 1.040 26.063 43.099 -14.640 -99.200 -91.000 TRP6 269 1.020 27.012 41.799 -12.911 -99.200 -91.000 PHE 272 1.000 32.666 42.831 -10.400 -99.200 -91.000 TYR 286 0.840 41.503 34.211 -2.134 -99.200 -91.000 PHE 287 1.000 36.605 36.025 -9.003 -99.200 -91.000 HIS 290 0.900 36.582 45.752 -1.477 -99.200 -91.000 PHE 297 1.000 25.877 50.111 5.373 -99.200 -91.000 TRP 319 1.040 29.388 52.979 -10.280 -99.200 -91.000 TRP6 319 1.020 27.234 52.452 -9.472 -99.200 -91.000 HIS 323 0.900 27.355 56.212 -12.219 -99.200 -91.000 HIS 324 0.900 21.301 60.412 -5.143 -99.200 -91.000 PHE 328 1.000 28.893 47.794 -10.317 -99.200 -91.000 TYR 330 0.840 23.062 45.084 -0.952 -99.200 -91.000 PHE 333 1.000 26.574 38.524 -2.917 -99.200 -91.000 TYR 343 0.840 33.273 29.672 -14.773 -99.200 -91.000 PHE 347 1.000 30.603 36.048 -3.675 -99.200 -91.000 PHE 367 1.000 31.714 46.332 15.225 -99.200 -91.000 TRP 381 1.040 27.280 30.034 3.197 -99.200 -91.000 TRP6 381 1.020 26.913 30.350 5.509 -99.200 -91.000 HIS 383 0.900 22.291 32.637 -5.788 -99.200 -91.000 HIS 394 0.900 46.022 51.055 10.780 -99.200 -91.000 HIS 398 0.900 40.952 49.092 23.875 -99.200 -91.000 HIS 410 0.900 25.868 40.996 14.134 -99.200 -91.000 HIS 412 0.900 24.638 34.214 9.665 -99.200 -91.000 PHE 416 1.000 36.819 38.603 10.830 -99.200 -91.000 TYR 417 0.840 42.110 37.055 3.751 -99.200 -91.000 TYR 430 0.840 61.063 49.693 12.787 -99.200 -91.000 HIS 432 0.900 58.165 43.891 10.334 -99.200 -91.000 TRP 444 1.040 44.338 32.219 22.040 -99.200 -91.000 TRP6 444 1.020 44.783 33.599 23.909 -99.200 -91.000 PHE 445 1.000 41.330 37.054 21.296 -99.200 -91.000 TYR 452 0.840 52.771 39.653 2.954 -99.200 -91.000 HIS 458 0.900 50.110 52.266 6.901 -99.200 -91.000 TYR 474 0.840 50.953 38.868 9.299 -99.200 -91.000 HIS 479 0.900 53.918 26.820 15.721 -99.200 -91.000 HIS 487 0.900 46.250 22.051 15.077 -99.200 -91.000 TRP 493 1.040 58.501 23.555 13.864 -99.200 -91.000 TRP6 493 1.020 57.316 24.832 12.269 -99.200 -91.000 PHE 502 1.000 68.571 20.298 28.638 -99.200 -91.000 PHE 504 1.000 74.668 23.625 25.185 -99.200 -91.000 TRP 506 1.040 75.302 25.077 18.775 -99.200 -91.000 TRP6 506 1.020 74.261 27.079 19.471 -99.200 -91.000 PHE 510 1.000 72.435 27.112 13.546 -99.200 -91.000 PHE 522 1.000 70.400 37.318 12.197 -99.200 -91.000 HIS 523 0.900 76.085 29.369 16.089 -99.200 -91.000