============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 39 0.900 3.407 24.231 22.037 -99.200 -91.000 HIS 42 0.900 -4.573 18.356 17.777 -99.200 -91.000 PHE 44 1.000 -0.676 12.614 19.741 -99.200 -91.000 TYR 49 0.840 3.854 8.374 20.657 -99.200 -91.000 TYR 53 0.840 3.802 3.910 16.563 -99.200 -91.000 PHE 54 1.000 2.853 -0.974 18.935 -99.200 -91.000 HIS 61 0.900 -2.048 -7.082 14.405 -99.200 -91.000 PHE 69 1.000 6.916 2.828 20.441 -99.200 -91.000 HIS 71 0.900 12.101 -1.905 29.358 -99.200 -91.000 TYR 82 0.840 3.129 20.604 23.416 -99.200 -91.000 PHE 83 1.000 3.782 13.997 17.795 -99.200 -91.000 TYR 85 0.840 0.417 13.220 14.174 -99.200 -91.000 PHE 89 1.000 -4.713 16.191 9.959 -99.200 -91.000 TYR 93 0.840 -4.204 12.728 5.446 -99.200 -91.000 TYR 99 0.840 7.763 -0.726 7.234 -99.200 -91.000 TRP 130 1.040 15.183 42.941 16.411 -99.200 -91.000 TRP6 130 1.020 14.489 43.329 14.175 -99.200 -91.000 HIS 139 0.900 21.295 39.021 5.045 -99.200 -91.000 PHE 142 1.000 11.099 27.642 7.162 -99.200 -91.000 PHE 155 1.000 7.602 32.664 -2.881 -99.200 -91.000 HIS 164 0.900 11.798 45.692 0.943 -99.200 -91.000 TYR 170 0.840 21.277 33.301 3.034 -99.200 -91.000 TYR 173 0.840 13.612 22.601 1.455 -99.200 -91.000 TYR 177 0.840 23.849 18.006 9.944 -99.200 -91.000 TYR 185 0.840 23.471 28.008 5.912 -99.200 -91.000 HIS 217 0.900 12.790 0.882 9.190 -99.200 -91.000 PHE 227 1.000 13.567 11.955 15.311 -99.200 -91.000 PHE 249 1.000 22.810 33.040 25.065 -99.200 -91.000 HIS 267 0.900 21.233 4.720 6.669 -99.200 -91.000 HIS 269 0.900 18.506 6.460 2.656 -99.200 -91.000 PHE 277 1.000 15.701 7.616 12.992 -99.200 -91.000 TYR 278 0.840 16.512 2.761 6.719 -99.200 -91.000 PHE 299 1.000 36.704 26.658 23.977 -99.200 -91.000 TRP 310 1.040 36.007 19.591 28.322 -99.200 -91.000 TRP6 310 1.020 36.439 21.181 26.601 -99.200 -91.000 PHE 314 1.000 26.908 29.861 27.645 -99.200 -91.000 TRP 315 1.040 28.744 22.505 28.725 -99.200 -91.000 TRP6 315 1.020 30.225 21.844 26.992 -99.200 -91.000 HIS 318 0.900 19.264 17.710 18.418 -99.200 -91.000 PHE 339 1.000 25.313 18.010 28.436 -99.200 -91.000 TRP 347 1.040 9.342 15.913 31.957 -99.200 -91.000 TRP6 347 1.020 9.245 13.549 32.252 -99.200 -91.000 TYR 349 0.840 8.325 22.522 24.970 -99.200 -91.000 TYR 359 0.840 10.639 24.876 21.700 -99.200 -91.000 TYR 376 0.840 20.832 38.075 28.667 -99.200 -91.000 TRP 382 1.040 34.524 32.908 26.828 -99.200 -91.000 TRP6 382 1.020 34.579 33.362 24.497 -99.200 -91.000 PHE 388 1.000 25.659 16.233 19.795 -99.200 -91.000 HIS 400 0.900 31.504 36.992 25.800 -99.200 -91.000