============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 7 1.000 -60.505 -9.159 48.304 -99.200 -91.000 TYR 12 0.840 -67.571 -14.467 59.025 -99.200 -91.000 PHE 15 1.000 -64.702 -22.226 60.703 -99.200 -91.000 HIS 31 0.900 -53.979 -33.520 77.768 -99.200 -91.000 TYR 46 0.840 -65.443 -19.883 75.230 -99.200 -91.000 HIS 53 0.900 -62.383 -32.957 72.221 -99.200 -91.000 TYR 71 0.840 -49.078 1.332 80.710 -99.200 -91.000 TRP 78 1.040 -53.683 7.080 82.257 -99.200 -91.000 TRP6 78 1.020 -52.211 5.989 80.765 -99.200 -91.000 TYR 79 0.840 -58.921 1.989 77.797 -99.200 -91.000 HIS 91 0.900 -63.452 -7.898 60.711 -99.200 -91.000 TYR 97 0.840 -66.086 -16.486 70.593 -99.200 -91.000 PHE 101 1.000 -66.244 -14.494 76.190 -99.200 -91.000 PHE 108 1.000 -60.668 3.883 66.343 -99.200 -91.000 TRP 116 1.040 -55.670 20.364 62.743 -99.200 -91.000 TRP6 116 1.020 -56.221 22.435 61.748 -99.200 -91.000 TYR 117 0.840 -55.996 15.112 54.981 -99.200 -91.000 PHE 118 1.000 -47.374 20.585 58.860 -99.200 -91.000 TYR 138 0.840 -50.413 14.444 47.520 -99.200 -91.000 TYR 153 0.840 -56.822 1.077 46.642 -99.200 -91.000 TYR 171 0.840 -56.749 -15.638 35.754 -99.200 -91.000 TYR 176 0.840 -54.842 -8.362 39.240 -99.200 -91.000 TYR 179 0.840 -49.524 -7.260 38.364 -99.200 -91.000 TYR 184 0.840 -54.084 -2.995 40.062 -99.200 -91.000 TYR 209 0.840 -47.758 2.903 47.226 -99.200 -91.000 TYR 210 0.840 -41.916 -3.090 51.241 -99.200 -91.000 PHE 213 1.000 -53.756 -4.258 44.026 -99.200 -91.000 HIS 219 0.900 -56.471 -1.344 54.923 -99.200 -91.000 PHE 223 1.000 -58.767 0.330 57.733 -99.200 -91.000 TYR 225 0.840 -65.586 -0.838 48.981 -99.200 -91.000 PHE 229 1.000 -63.564 0.252 60.669 -99.200 -91.000 TYR 244 0.840 -56.915 -16.338 82.393 -99.200 -91.000 HIS 252 0.900 -51.281 -25.185 83.057 -99.200 -91.000 PHE 253 1.000 -51.847 -16.649 82.044 -99.200 -91.000 TYR 271 0.840 -45.026 -26.642 80.611 -99.200 -91.000 TYR 285 0.840 -55.945 -35.215 67.793 -99.200 -91.000 PHE 300 1.000 -42.810 -27.829 65.901 -99.200 -91.000 HIS 310 0.900 -38.762 -20.977 51.641 -99.200 -91.000 HIS 316 0.900 -42.019 -8.285 55.179 -99.200 -91.000 TYR 317 0.840 -45.271 -11.974 61.168 -99.200 -91.000 PHE 324 1.000 -50.440 3.879 72.796 -99.200 -91.000 PHE 331 1.000 -52.805 18.807 72.151 -99.200 -91.000 TRP 332 1.040 -57.862 15.695 71.490 -99.200 -91.000 TRP6 332 1.020 -56.250 15.167 73.143 -99.200 -91.000 HIS 338 0.900 -65.050 16.778 70.654 -99.200 -91.000 PHE 350 1.000 -51.606 7.726 58.542 -99.200 -91.000 TYR 352 0.840 -55.460 6.434 64.033 -99.200 -91.000 TYR 353 0.840 -56.415 14.044 67.084 -99.200 -91.000 HIS 356 0.900 -61.265 5.551 75.022 -99.200 -91.000 PHE 358 1.000 -59.352 6.791 79.708 -99.200 -91.000 TYR 368 0.840 -51.195 2.143 63.971 -99.200 -91.000 PHE 376 1.000 -37.646 8.745 61.478 -99.200 -91.000 PHE 377 1.000 -41.385 7.432 65.371 -99.200 -91.000 PHE 382 1.000 -41.120 6.400 76.868 -99.200 -91.000 PHE 390 1.000 -44.115 15.784 74.057 -99.200 -91.000 HIS 397 0.900 -53.627 19.067 67.099 -99.200 -91.000 PHE 407 1.000 -51.642 22.354 77.191 -99.200 -91.000 TYR 409 0.840 -47.368 10.859 81.536 -99.200 -91.000 TRP 416 1.040 -47.641 -3.954 68.767 -99.200 -91.000 TRP6 416 1.020 -48.064 -5.590 70.430 -99.200 -91.000 TYR 421 0.840 -43.028 -14.003 75.375 -99.200 -91.000 PHE 429 1.000 -49.184 -14.453 53.646 -99.200 -91.000 TYR 432 0.840 -44.795 -14.245 42.159 -99.200 -91.000 PHE 434 1.000 -52.299 -13.098 50.675 -99.200 -91.000 HIS 436 0.900 -43.664 -21.085 46.959 -99.200 -91.000 PHE 437 1.000 -43.541 -18.962 51.292 -99.200 -91.000 TYR 449 0.840 -54.911 -30.892 63.521 -99.200 -91.000 PHE 450 1.000 -48.179 -25.855 62.791 -99.200 -91.000 TYR 454 0.840 -48.546 -18.666 61.255 -99.200 -91.000 HIS 459 0.900 -52.170 -12.462 56.097 -99.200 -91.000 TRP 461 1.040 -58.450 -6.768 59.475 -99.200 -91.000 TRP6 461 1.020 -59.107 -4.712 60.440 -99.200 -91.000