============================================================================= 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 59.067 -2.513 -2.048 -99.200 -91.000 PHE 4 1.000 52.631 -5.691 -4.966 -99.200 -91.000 TYR 20 0.840 37.467 3.871 -7.421 -99.200 -91.000 PHE 35 1.000 37.449 -15.743 5.215 -99.200 -91.000 HIS 39 0.900 34.662 -11.995 3.078 -99.200 -91.000 HIS 44 0.900 32.580 -7.553 2.815 -99.200 -91.000 HIS 45 0.900 27.937 -10.896 5.730 -99.200 -91.000 HIS 53 0.900 23.215 12.531 3.052 -99.200 -91.000 TYR 55 0.840 26.439 9.107 11.303 -99.200 -91.000 TYR 61 0.840 31.016 10.075 13.215 -99.200 -91.000 TRP 72 1.040 28.589 5.589 -0.904 -99.200 -91.000 TRP6 72 1.020 30.004 3.697 -1.159 -99.200 -91.000 TYR 73 0.840 23.820 10.400 -5.612 -99.200 -91.000 HIS 80 0.900 28.895 -4.581 -14.536 -99.200 -91.000 HIS 81 0.900 28.996 -5.355 -10.485 -99.200 -91.000 PHE 84 1.000 21.605 6.422 -2.673 -99.200 -91.000 PHE 92 1.000 9.534 5.048 14.227 -99.200 -91.000 PHE 100 1.000 19.266 7.502 16.060 -99.200 -91.000 HIS 111 0.900 26.510 19.604 10.580 -99.200 -91.000 TRP 127 1.040 6.815 7.017 4.924 -99.200 -91.000 TRP6 127 1.020 7.502 8.770 6.354 -99.200 -91.000 TYR 136 0.840 7.426 6.093 19.735 -99.200 -91.000 PHE 140 1.000 11.637 10.532 4.432 -99.200 -91.000 PHE 148 1.000 20.850 -1.944 -3.760 -99.200 -91.000 TYR 156 0.840 34.615 1.889 -4.185 -99.200 -91.000 HIS 170 0.900 39.642 -18.030 -0.783 -99.200 -91.000 PHE 176 1.000 50.165 -6.669 10.225 -99.200 -91.000 TYR 192 0.840 52.988 -11.583 -1.078 -99.200 -91.000 TRP 204 1.040 39.372 -12.372 11.569 -99.200 -91.000 TRP6 204 1.020 37.403 -12.230 10.246 -99.200 -91.000 TYR 221 0.840 29.621 -5.974 21.202 -99.200 -91.000 PHE 227 1.000 17.287 -9.970 3.822 -99.200 -91.000 PHE 228 1.000 11.465 -10.979 10.017 -99.200 -91.000 TYR 235 0.840 5.117 -2.866 5.970 -99.200 -91.000 PHE 241 1.000 7.998 0.951 5.376 -99.200 -91.000 PHE 244 1.000 12.867 0.445 9.647 -99.200 -91.000 TYR 253 0.840 14.401 -3.377 17.441 -99.200 -91.000 TYR 254 0.840 20.376 -2.311 11.646 -99.200 -91.000 PHE 256 1.000 18.782 -1.828 5.249 -99.200 -91.000 PHE 259 1.000 15.761 -1.979 -1.477 -99.200 -91.000 TYR 268 0.840 17.619 -5.177 19.965 -99.200 -91.000 HIS 269 0.900 23.222 0.142 15.830 -99.200 -91.000 PHE 271 1.000 21.975 -9.150 22.853 -99.200 -91.000 PHE 284 1.000 17.867 -14.999 11.775 -99.200 -91.000 TYR 287 0.840 23.699 -17.400 19.924 -99.200 -91.000 PHE 297 1.000 10.726 -1.921 14.884 -99.200 -91.000 TYR 301 0.840 7.358 0.462 17.894 -99.200 -91.000 TYR 317 0.840 26.538 -3.704 14.741 -99.200 -91.000 HIS 324 0.900 32.641 9.039 18.416 -99.200 -91.000 PHE 325 1.000 33.301 5.453 11.830 -99.200 -91.000 HIS 330 0.900 51.979 1.674 14.856 -99.200 -91.000 HIS 333 0.900 56.364 1.275 13.243 -99.200 -91.000 PHE 342 1.000 35.949 2.087 10.105 -99.200 -91.000 HIS 345 0.900 29.002 4.727 13.749 -99.200 -91.000 PHE 347 1.000 29.496 -0.665 2.531 -99.200 -91.000 PHE 349 1.000 30.165 7.911 8.176 -99.200 -91.000 HIS 368 0.900 37.930 13.631 3.266 -99.200 -91.000 PHE 373 1.000 36.153 9.603 12.763 -99.200 -91.000