============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 16 1.000 12.744 5.892 2.577 -99.200 -91.000 HIS 19 0.900 7.167 -5.147 5.128 -99.200 -91.000 HIS 20 0.900 3.189 -0.915 11.615 -99.200 -91.000 TYR 39 0.840 6.284 7.114 10.350 -99.200 -91.000 PHE 48 1.000 11.495 3.246 -6.767 -99.200 -91.000 HIS 49 0.900 7.612 12.785 -7.971 -99.200 -91.000 TRP 75 1.040 10.455 2.958 14.346 -99.200 -91.000 TRP6 75 1.020 10.399 5.049 13.236 -99.200 -91.000 HIS 76 0.900 14.159 -4.587 16.095 -99.200 -91.000 PHE 87 1.000 21.858 0.379 2.227 -99.200 -91.000 PHE 114 1.000 32.362 -0.867 5.882 -99.200 -91.000 TYR 121 0.840 13.643 9.684 6.685 -99.200 -91.000 TYR 134 0.840 26.329 9.064 17.433 -99.200 -91.000 TYR 136 0.840 32.156 9.735 7.379 -99.200 -91.000 PHE 137 1.000 22.290 11.701 12.018 -99.200 -91.000 TYR 158 0.840 -1.999 26.665 27.657 -99.200 -91.000 TRP 160 1.040 -1.352 22.749 32.898 -99.200 -91.000 TRP6 160 1.020 -1.203 22.413 30.563 -99.200 -91.000 TYR 162 0.840 2.532 16.998 41.336 -99.200 -91.000 HIS 167 0.900 12.077 7.912 28.542 -99.200 -91.000 TYR 172 0.840 11.400 10.924 19.744 -99.200 -91.000 PHE 180 1.000 9.378 18.710 30.091 -99.200 -91.000 HIS 193 0.900 4.540 7.538 37.191 -99.200 -91.000 TYR 198 0.840 12.243 -1.479 25.582 -99.200 -91.000 PHE 206 1.000 2.045 0.579 25.862 -99.200 -91.000 PHE 226 1.000 10.937 14.836 23.564 -99.200 -91.000 PHE 248 1.000 -3.849 10.539 33.311 -99.200 -91.000 TRP 256 1.040 -0.497 12.204 19.020 -99.200 -91.000 TRP6 256 1.020 -1.327 12.497 21.218 -99.200 -91.000 TYR 266 0.840 -7.509 2.573 20.593 -99.200 -91.000 PHE 286 1.000 4.596 11.167 -2.297 -99.200 -91.000 TYR 289 0.840 5.474 8.983 -8.390 -99.200 -91.000 PHE 290 1.000 1.123 6.938 -2.669 -99.200 -91.000 TRP 303 1.040 8.831 -4.277 0.186 -99.200 -91.000 TRP6 303 1.020 10.563 -2.729 -0.244 -99.200 -91.000 PHE 304 1.000 1.789 0.445 -5.665 -99.200 -91.000 PHE 307 1.000 -0.079 0.918 -0.505 -99.200 -91.000 TRP 308 1.040 -4.337 -2.368 -5.309 -99.200 -91.000 TRP6 308 1.020 -3.913 -0.259 -6.302 -99.200 -91.000 HIS 310 0.900 -2.649 -3.060 5.454 -99.200 -91.000 PHE 312 1.000 -7.081 0.501 -2.724 -99.200 -91.000 HIS 319 0.900 1.744 -10.956 -6.154 -99.200 -91.000 PHE 326 1.000 -7.650 -7.808 3.638 -99.200 -91.000 TYR 340 0.840 -2.713 10.686 -0.171 -99.200 -91.000 PHE 348 1.000 11.022 17.989 8.146 -99.200 -91.000 TYR 354 0.840 14.988 17.627 -4.788 -99.200 -91.000 HIS 358 0.900 20.784 20.988 -4.262 -99.200 -91.000 HIS 364 0.900 30.776 16.996 -12.050 -99.200 -91.000 HIS 365 0.900 29.011 22.791 -9.746 -99.200 -91.000 HIS 371 0.900 36.781 16.407 -15.927 -99.200 -91.000 PHE 389 1.000 33.430 18.904 -1.920 -99.200 -91.000 PHE 395 1.000 18.693 21.476 -0.471 -99.200 -91.000 TRP 404 1.040 20.775 26.976 6.816 -99.200 -91.000 TRP6 404 1.020 22.002 27.254 8.816 -99.200 -91.000 PHE 405 1.000 22.413 19.655 5.796 -99.200 -91.000 TYR 415 0.840 10.167 21.896 16.994 -99.200 -91.000 TYR 422 0.840 -17.386 15.545 17.686 -99.200 -91.000 TYR 428 0.840 -13.477 12.789 18.127 -99.200 -91.000 TYR 430 0.840 -3.914 14.947 14.925 -99.200 -91.000 HIS 432 0.900 -0.686 25.657 12.516 -99.200 -91.000 TRP 436 1.040 9.121 27.183 20.910 -99.200 -91.000 TRP6 436 1.020 11.347 26.888 20.155 -99.200 -91.000 HIS 437 0.900 11.445 30.549 13.370 -99.200 -91.000 TYR 446 0.840 -8.886 33.069 17.960 -99.200 -91.000