============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 5 0.840 23.147 12.536 25.252 -99.200 -91.000 HIS 43 0.900 1.233 31.231 11.523 -99.200 -91.000 HIS 69 0.900 11.369 47.807 20.258 -99.200 -91.000 PHE 70 1.000 11.275 49.323 29.439 -99.200 -91.000 TRP 79 1.040 2.479 49.729 33.273 -99.200 -91.000 TRP6 79 1.020 1.308 51.268 31.917 -99.200 -91.000 PHE 89 1.000 11.815 42.679 21.774 -99.200 -91.000 TRP 103 1.040 23.836 34.583 10.324 -99.200 -91.000 TRP6 103 1.020 22.423 33.681 11.992 -99.200 -91.000 TRP 107 1.040 17.269 42.638 7.377 -99.200 -91.000 TRP6 107 1.020 15.226 42.146 8.461 -99.200 -91.000 HIS 111 0.900 14.814 55.391 -2.894 -99.200 -91.000 PHE 131 1.000 22.613 61.540 7.497 -99.200 -91.000 HIS 133 0.900 21.635 54.948 -1.534 -99.200 -91.000 HIS 137 0.900 13.167 52.859 4.301 -99.200 -91.000 PHE 141 1.000 2.942 45.516 11.338 -99.200 -91.000 TRP 147 1.040 6.572 55.709 10.735 -99.200 -91.000 TRP6 147 1.020 6.172 56.114 8.440 -99.200 -91.000 TYR 151 0.840 9.911 47.238 4.604 -99.200 -91.000 HIS 158 0.900 10.314 32.720 1.957 -99.200 -91.000 PHE 162 1.000 12.693 29.352 2.911 -99.200 -91.000 HIS 186 0.900 7.546 14.760 34.985 -99.200 -91.000 TYR 192 0.840 16.138 13.725 34.345 -99.200 -91.000 TYR 207 0.840 14.229 12.009 19.316 -99.200 -91.000 TYR 219 0.840 -2.745 29.684 23.651 -99.200 -91.000 TYR 223 0.840 -9.858 31.598 20.462 -99.200 -91.000 PHE 256 1.000 -9.796 37.212 19.472 -99.200 -91.000 HIS 257 0.900 -4.818 41.456 11.428 -99.200 -91.000 PHE 262 1.000 -16.900 35.269 7.651 -99.200 -91.000 HIS 285 0.900 -22.079 54.907 7.942 -99.200 -91.000 PHE 287 1.000 -17.527 49.689 10.655 -99.200 -91.000 TYR 291 0.840 -19.221 52.315 16.349 -99.200 -91.000 HIS 311 0.900 -21.580 49.411 12.317 -99.200 -91.000 TYR 322 0.840 -18.839 29.752 4.247 -99.200 -91.000 HIS 325 0.900 -18.910 39.393 5.369 -99.200 -91.000 TRP 327 1.040 -19.324 44.415 2.824 -99.200 -91.000 TRP6 327 1.020 -18.947 42.477 1.524 -99.200 -91.000 HIS 337 0.900 -1.180 52.789 -2.478 -99.200 -91.000 TYR 351 0.840 -2.813 33.652 -6.592 -99.200 -91.000 PHE 352 1.000 -5.365 31.700 -1.016 -99.200 -91.000 TRP 361 1.040 -16.277 47.822 -1.331 -99.200 -91.000 TRP6 361 1.020 -18.360 48.573 -0.496 -99.200 -91.000 HIS 369 0.900 -2.012 37.856 13.914 -99.200 -91.000 TYR 370 0.840 2.030 36.603 19.896 -99.200 -91.000 TYR 379 0.840 17.246 36.267 34.590 -99.200 -91.000 PHE 389 1.000 16.673 26.431 29.991 -99.200 -91.000 TRP 397 1.040 12.004 35.736 28.079 -99.200 -91.000 TRP6 397 1.020 12.883 36.978 26.272 -99.200 -91.000 HIS 400 0.900 5.132 39.485 23.190 -99.200 -91.000 PHE 402 1.000 -3.410 39.880 30.946 -99.200 -91.000 TYR 423 0.840 20.536 33.825 30.389 -99.200 -91.000 PHE 424 1.000 18.317 24.271 25.482 -99.200 -91.000 HIS 427 0.900 20.002 22.991 32.177 -99.200 -91.000 PHE 443 1.000 7.783 9.988 32.038 -99.200 -91.000 TYR 450 0.840 -3.143 8.600 25.027 -99.200 -91.000 PHE 464 1.000 -11.471 14.426 11.915 -99.200 -91.000 PHE 481 1.000 -16.734 43.950 22.878 -99.200 -91.000 HIS 486 0.900 -22.904 35.023 27.013 -99.200 -91.000 TYR 498 0.840 -9.913 16.113 29.669 -99.200 -91.000 HIS 512 0.900 1.368 2.289 8.528 -99.200 -91.000 TYR 521 0.840 -1.180 11.702 18.961 -99.200 -91.000 HIS 547 0.900 -9.883 38.794 30.401 -99.200 -91.000 TYR 552 0.840 -16.293 41.654 37.361 -99.200 -91.000 TRP 560 1.040 -8.332 40.912 39.288 -99.200 -91.000 TRP6 560 1.020 -8.132 38.558 39.251 -99.200 -91.000 TRP 568 1.040 -4.952 18.728 34.404 -99.200 -91.000 TRP6 568 1.020 -6.506 19.987 33.139 -99.200 -91.000 TYR 580 0.840 -4.907 34.416 39.694 -99.200 -91.000 TYR 594 0.840 -4.647 56.768 28.267 -99.200 -91.000 TYR 597 0.840 -4.048 49.961 23.909 -99.200 -91.000 TYR 603 0.840 -5.245 54.047 35.068 -99.200 -91.000 HIS 631 0.900 23.334 53.945 27.313 -99.200 -91.000 TYR 640 0.840 18.514 45.469 30.851 -99.200 -91.000 TYR 646 0.840 23.476 37.666 22.166 -99.200 -91.000