============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 3 0.900 -8.262 34.753 58.984 -99.200 -91.000 PHE 4 1.000 -9.757 38.372 52.280 -99.200 -91.000 TYR 20 0.840 -9.858 29.051 37.103 -99.200 -91.000 PHE 35 1.000 2.969 48.290 39.134 -99.200 -91.000 HIS 39 0.900 1.460 44.616 36.060 -99.200 -91.000 HIS 44 0.900 1.498 40.186 33.874 -99.200 -91.000 HIS 45 0.900 5.169 43.828 29.672 -99.200 -91.000 HIS 53 0.900 2.270 20.450 24.080 -99.200 -91.000 TYR 55 0.840 10.185 23.505 28.695 -99.200 -91.000 TYR 61 0.840 11.293 22.429 33.418 -99.200 -91.000 TRP 72 1.040 -2.100 27.320 29.099 -99.200 -91.000 TRP6 72 1.020 -2.584 29.156 30.511 -99.200 -91.000 TYR 73 0.840 -6.266 22.785 23.675 -99.200 -91.000 HIS 80 0.900 -15.260 37.992 27.507 -99.200 -91.000 HIS 81 0.900 -11.179 38.584 28.103 -99.200 -91.000 PHE 84 1.000 -2.795 26.539 22.007 -99.200 -91.000 PHE 92 1.000 15.842 27.424 12.968 -99.200 -91.000 PHE 100 1.000 15.518 24.793 23.136 -99.200 -91.000 HIS 111 0.900 7.968 12.835 28.820 -99.200 -91.000 TRP 127 1.040 7.036 25.862 8.500 -99.200 -91.000 TRP6 127 1.020 8.233 24.061 9.453 -99.200 -91.000 TYR 136 0.840 21.577 26.325 11.586 -99.200 -91.000 PHE 140 1.000 5.457 22.280 13.134 -99.200 -91.000 PHE 148 1.000 -3.483 35.185 21.180 -99.200 -91.000 TYR 156 0.840 -6.244 31.033 34.743 -99.200 -91.000 HIS 170 0.900 -3.260 50.598 40.349 -99.200 -91.000 PHE 176 1.000 5.699 39.077 52.339 -99.200 -91.000 TYR 192 0.840 -5.938 43.861 53.469 -99.200 -91.000 TRP 204 1.040 9.078 44.711 42.174 -99.200 -91.000 TRP6 204 1.020 8.055 44.645 40.039 -99.200 -91.000 TYR 221 0.840 19.810 38.111 33.748 -99.200 -91.000 PHE 227 1.000 4.541 42.463 18.756 -99.200 -91.000 PHE 228 1.000 11.758 43.615 14.299 -99.200 -91.000 TYR 235 0.840 8.617 35.707 7.360 -99.200 -91.000 PHE 241 1.000 7.418 31.861 10.077 -99.200 -91.000 PHE 244 1.000 10.848 32.145 15.391 -99.200 -91.000 TYR 253 0.840 18.774 35.362 18.413 -99.200 -91.000 TYR 254 0.840 11.704 35.063 23.105 -99.200 -91.000 PHE 256 1.000 5.563 34.665 20.550 -99.200 -91.000 PHE 259 1.000 -0.417 34.986 16.448 -99.200 -91.000 TYR 268 0.840 20.534 37.432 21.916 -99.200 -91.000 PHE 271 1.000 22.692 41.278 26.051 -99.200 -91.000 PHE 284 1.000 12.680 47.620 20.869 -99.200 -91.000 TYR 287 0.840 19.874 49.511 27.859 -99.200 -91.000 PHE 297 1.000 16.722 34.323 14.437 -99.200 -91.000 TYR 301 0.840 19.939 32.038 11.462 -99.200 -91.000 TYR 317 0.840 13.864 36.194 29.685 -99.200 -91.000 HIS 324 0.900 16.316 23.218 35.713 -99.200 -91.000 PHE 325 1.000 9.784 27.085 35.592 -99.200 -91.000 HIS 330 0.900 10.035 30.502 54.590 -99.200 -91.000 HIS 333 0.900 7.758 30.827 58.781 -99.200 -91.000 PHE 342 1.000 7.638 30.574 38.084 -99.200 -91.000 HIS 345 0.900 12.222 27.731 31.584 -99.200 -91.000 PHE 347 1.000 1.353 33.523 30.738 -99.200 -91.000 PHE 349 1.000