============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. PHE 4 1.000 24.467 43.418 38.324 -99.200 -91.000 TYR 39 0.840 24.921 36.020 47.037 -99.200 -91.000 TYR 40 0.840 24.326 44.374 45.038 -99.200 -91.000 PHE 59 1.000 30.856 48.584 50.908 -99.200 -91.000 HIS 67 0.900 53.668 37.986 42.651 -99.200 -91.000 TYR 68 0.840 57.126 30.239 45.388 -99.200 -91.000 PHE 75 1.000 49.539 27.393 43.344 -99.200 -91.000 HIS 79 0.900 47.273 41.230 50.503 -99.200 -91.000 TYR 91 0.840 40.554 42.065 58.752 -99.200 -91.000 TYR 93 0.840 41.611 34.163 51.328 -99.200 -91.000 PHE 100 1.000 39.495 37.165 43.757 -99.200 -91.000 TRP 104 1.040 28.304 43.820 47.756 -99.200 -91.000 TRP6 104 1.020 29.400 43.165 45.752 -99.200 -91.000 TYR 136 0.840 36.616 39.838 57.014 -99.200 -91.000 TRP 148 1.040 26.222 49.895 47.767 -99.200 -91.000 TRP6 148 1.020 27.235 48.471 46.171 -99.200 -91.000 PHE 156 1.000 35.819 45.324 38.062 -99.200 -91.000 HIS 163 0.900 47.593 41.206 36.450 -99.200 -91.000 TRP 169 1.040 29.687 32.496 35.937 -99.200 -91.000 TRP6 169 1.020 28.171 31.963 34.203 -99.200 -91.000 TYR 174 0.840 13.760 41.240 47.391 -99.200 -91.000 HIS 184 0.900 14.400 45.661 67.895 -99.200 -91.000 TRP 187 1.040 15.858 42.588 59.794 -99.200 -91.000 TRP6 187 1.020 16.970 41.793 57.867 -99.200 -91.000 HIS 189 0.900 19.110 36.716 60.087 -99.200 -91.000 TRP 190 1.040 22.914 42.011 59.481 -99.200 -91.000 TRP6 190 1.020 22.431 41.254 57.289 -99.200 -91.000 HIS 191 0.900 25.650 42.718 63.639 -99.200 -91.000 TRP 198 1.040 20.894 36.187 54.932 -99.200 -91.000 TRP6 198 1.020 18.749 36.483 53.987 -99.200 -91.000 TYR 206 0.840 29.860 23.818 60.285 -99.200 -91.000 TYR 211 0.840 19.582 34.672 47.862 -99.200 -91.000 HIS 237 0.900 32.415 49.577 61.370 -99.200 -91.000 PHE 238 1.000 28.493 47.189 68.558 -99.200 -91.000 HIS 250 0.900 24.758 38.781 72.705 -99.200 -91.000 TYR 277 0.840 19.150 50.976 75.039 -99.200 -91.000 PHE 286 1.000 35.025 49.356 86.964 -99.200 -91.000 PHE 293 1.000 36.895 45.926 84.039 -99.200 -91.000 HIS 295 0.900 42.860 47.482 93.103 -99.200 -91.000 PHE 300 1.000 28.638 48.090 94.650 -99.200 -91.000 TYR 340 0.840 40.786 45.346 81.644 -99.200 -91.000 TYR 343 0.840 41.446 45.038 73.274 -99.200 -91.000 HIS 346 0.900 43.317 37.258 72.178 -99.200 -91.000 HIS 347 0.900 44.105 43.412 71.414 -99.200 -91.000 PHE 368 1.000 27.131 27.571 64.763 -99.200 -91.000 TYR 396 0.840 17.298 23.898 73.316 -99.200 -91.000 TRP 412 1.040 10.812 26.215 84.765 -99.200 -91.000 TRP6 412 1.020 10.444 25.835 82.460 -99.200 -91.000 TYR 414 0.840 8.645 17.143 86.367 -99.200 -91.000 HIS 421 0.900 15.677 15.809 80.813 -99.200 -91.000 TYR 429 0.840 22.483 20.410 73.790 -99.200 -91.000 PHE 431 1.000 20.783 17.410 85.569 -99.200 -91.000 TYR 434 0.840 19.469 19.948 90.014 -99.200 -91.000 HIS 435 0.900 26.344 27.677 88.261 -99.200 -91.000 HIS 439 0.900 18.379 38.602 90.744 -99.200 -91.000 TRP 464 1.040 41.641 24.249 91.552 -99.200 -91.000 TRP6 464 1.020 41.262 21.991 90.971 -99.200 -91.000 TYR 468 0.840 33.899 25.033 90.342 -99.200 -91.000 HIS 472 0.900 22.604 16.052 97.715 -99.200 -91.000 HIS 477 0.900 18.723 25.766 98.505 -99.200 -91.000 TYR 479 0.840 28.707 26.827 96.473 -99.200 -91.000 TYR 489 0.840 28.640 50.192 109.045 -99.200 -91.000 TYR 507 0.840 19.670 19.461 80.408 -99.200 -91.000 PHE 516 1.000 30.766 15.562 82.893 -99.200 -91.000 TYR 517 0.840 38.793 12.847 81.427 -99.200 -91.000 HIS 529 0.900 43.400 11.278 88.649 -99.200 -91.000 HIS 536 0.900 45.444 20.693 79.696 -99.200 -91.000 PHE 545 1.000 39.624 14.549 86.399 -99.200 -91.000 TRP 561 1.040 35.752 29.241 82.128 -99.200 -91.000 TRP6 561 1.020 33.451 29.503 82.615 -99.200 -91.000 HIS 566 0.900 31.525 23.211 71.973 -99.200 -91.000 TYR 579 0.840 23.809 38.289 102.528 -99.200 -91.000 TYR 601 0.840 30.039 11.522 86.969 -99.200 -91.000