============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 60.166 28.089 -15.369 -99.200 -91.000 PHE 4 1.000 61.225 33.007 -9.632 -99.200 -91.000 TYR 20 0.840 61.451 26.548 6.888 -99.200 -91.000 PHE 35 1.000 47.981 44.717 1.443 -99.200 -91.000 HIS 39 0.900 49.793 41.798 5.139 -99.200 -91.000 HIS 44 0.900 49.953 37.891 8.180 -99.200 -91.000 HIS 45 0.900 46.193 42.138 11.542 -99.200 -91.000 HIS 53 0.900 49.251 20.228 21.033 -99.200 -91.000 TYR 55 0.840 41.401 22.068 16.125 -99.200 -91.000 TYR 61 0.840 40.313 20.315 11.645 -99.200 -91.000 TRP 72 1.040 53.624 25.966 14.987 -99.200 -91.000 TRP6 72 1.020 54.058 27.589 13.316 -99.200 -91.000 TYR 73 0.840 57.840 22.506 21.218 -99.200 -91.000 HIS 80 0.900 66.651 36.907 14.784 -99.200 -91.000 HIS 81 0.900 62.565 37.356 14.032 -99.200 -91.000 PHE 84 1.000 54.305 26.398 22.109 -99.200 -91.000 PHE 92 1.000 35.745 28.835 31.097 -99.200 -91.000 PHE 100 1.000 35.898 24.471 21.587 -99.200 -91.000 HIS 111 0.900 43.358 11.639 18.181 -99.200 -91.000 TRP 127 1.040 44.535 28.073 35.651 -99.200 -91.000 TRP6 127 1.020 43.257 26.162 35.118 -99.200 -91.000 TYR 136 0.840 29.997 27.801 32.559 -99.200 -91.000 PHE 140 1.000 46.109 23.682 31.641 -99.200 -91.000 PHE 148 1.000 54.750 35.100 21.536 -99.200 -91.000 TYR 156 0.840 57.756 28.710 8.862 -99.200 -91.000 HIS 170 0.900 54.272 46.966 -0.286 -99.200 -91.000 PHE 176 1.000 45.772 33.159 -10.070 -99.200 -91.000 TYR 192 0.840 57.408 37.877 -11.841 -99.200 -91.000 TRP 204 1.040 42.237 40.482 -0.831 -99.200 -91.000 TRP6 204 1.020 43.254 40.807 1.284 -99.200 -91.000 TYR 221 0.840 31.389 35.515 8.772 -99.200 -91.000 PHE 227 1.000 46.763 42.699 22.543 -99.200 -91.000 PHE 228 1.000 39.627 44.559 26.858 -99.200 -91.000 TYR 235 0.840 42.869 38.045 35.141 -99.200 -91.000 PHE 241 1.000 44.058 33.700 33.212 -99.200 -91.000 PHE 244 1.000 40.677 33.140 27.833 -99.200 -91.000 TYR 253 0.840 32.879 35.890 24.389 -99.200 -91.000 TYR 254 0.840 39.831 34.423 19.740 -99.200 -91.000 PHE 256 1.000 45.754 34.643 22.323 -99.200 -91.000 PHE 259 1.000 51.874 35.689 26.240 -99.200 -91.000 TYR 268 0.840 30.776 37.059 20.592 -99.200 -91.000 HIS 269 0.900 36.246 31.154 16.724 -99.200 -91.000 PHE 271 1.000 28.790 40.069 15.715 -99.200 -91.000 PHE 284 1.000 38.640 47.161 19.664 -99.200 -91.000 TYR 287 0.840 31.330 47.813 12.516 -99.200 -91.000 PHE 297 1.000 34.846 35.409 28.492 -99.200 -91.000 TYR 301 0.840 31.639 33.632 31.805 -99.200 -91.000 TYR 317 0.840 37.660 34.326 13.005 -99.200 -91.000 HIS 324 0.900 35.414 20.361 9.158 -99.200 -91.000 PHE 325 1.000 41.888 24.401 8.701 -99.200 -91.000 HIS 330 0.900 41.594 24.377 -10.572 -99.200 -91.000 HIS 333 0.900 43.875 23.855 -14.698 -99.200 -91.000 PHE 342 1.000 43.928 27.362 5.665 -99.200 -91.000 HIS 345 0.900 39.362 25.744 12.506 -99.200 -91.000 PHE 347 1.000 50.191 31.647 12.596 -99.200 -91.000 PHE 349 1.000 45.157 22.730 12.758 -99.200 -91.000 HIS 368 0.900 51.395 15.978 6.933 -99.200 -91.000 PHE 373 1.000 41.878 19.707 6.634 -99.200 -91.000