============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 22 1.000 36.122 31.083 19.602 -99.200 -91.000 TRP 25 1.040 29.583 38.330 16.853 -99.200 -91.000 TRP6 25 1.020 31.822 38.580 17.530 -99.200 -91.000 PHE 27 1.000 26.467 37.960 8.726 -99.200 -91.000 PHE 37 1.000 28.618 41.505 13.977 -99.200 -91.000 TYR 40 0.840 32.135 48.056 22.789 -99.200 -91.000 TYR 56 0.840 38.729 40.525 18.961 -99.200 -91.000 TYR 67 0.840 34.928 39.084 26.702 -99.200 -91.000 TRP 87 1.040 30.249 29.325 28.535 -99.200 -91.000 TRP6 87 1.020 29.816 27.739 26.845 -99.200 -91.000 TYR 91 0.840 32.141 20.805 30.653 -99.200 -91.000 HIS 92 0.900 26.228 27.059 30.819 -99.200 -91.000 TYR 110 0.840 11.349 3.156 35.475 -99.200 -91.000 TYR 112 0.840 13.115 8.145 34.186 -99.200 -91.000 TYR 128 0.840 17.812 28.340 19.311 -99.200 -91.000 TRP 134 1.040 15.030 13.882 32.122 -99.200 -91.000 TRP6 134 1.020 17.117 13.561 33.183 -99.200 -91.000 TYR 147 0.840 4.376 -4.127 31.653 -99.200 -91.000 TYR 156 0.840 16.509 20.722 32.826 -99.200 -91.000 TRP 164 1.040 8.228 23.310 30.517 -99.200 -91.000 TRP6 164 1.020 8.449 21.479 29.045 -99.200 -91.000 HIS 177 0.900 12.928 3.387 15.984 -99.200 -91.000 TYR 178 0.840 7.567 2.662 21.120 -99.200 -91.000 PHE 181 1.000 12.064 15.928 22.218 -99.200 -91.000 TYR 184 0.840 10.424 25.682 13.779 -99.200 -91.000 TYR 217 0.840 -6.378 2.812 27.198 -99.200 -91.000 TYR 230 0.840 -5.596 11.640 24.187 -99.200 -91.000 PHE 234 1.000 2.480 18.859 26.366 -99.200 -91.000 PHE 247 1.000 0.239 10.532 16.112 -99.200 -91.000 TRP 257 1.040 -0.067 0.746 11.339 -99.200 -91.000 TRP6 257 1.020 0.326 2.824 10.271 -99.200 -91.000 TYR 261 0.840 6.398 -7.932 16.579 -99.200 -91.000 PHE 268 1.000 4.179 6.617 16.704 -99.200 -91.000 TYR 274 0.840 9.377 27.467 7.947 -99.200 -91.000 TYR 288 0.840 10.285 3.920 10.010 -99.200 -91.000 TYR 289 0.840 10.759 -1.241 9.548 -99.200 -91.000 TYR 297 0.840 -1.492 16.939 12.819 -99.200 -91.000 PHE 299 1.000 -0.933 25.723 18.670 -99.200 -91.000 TRP 308 1.040 -0.228 18.076 3.292 -99.200 -91.000 TRP6 308 1.020 1.397 16.431 3.802 -99.200 -91.000 PHE 320 1.000 4.402 7.903 -3.613 -99.200 -91.000 HIS 326 0.900 14.749 2.562 11.642 -99.200 -91.000 PHE 343 1.000 8.427 8.698 5.513 -99.200 -91.000 HIS 350 0.900 3.780 22.556 -2.378 -99.200 -91.000 TYR 356 0.840 12.011 11.477 -5.241 -99.200 -91.000 HIS 362 0.900 14.155 1.108 7.288 -99.200 -91.000 HIS 367 0.900 23.759 11.863 5.942 -99.200 -91.000 PHE 381 1.000 25.356 8.227 0.462 -99.200 -91.000 HIS 384 0.900 18.545 2.896 -0.204 -99.200 -91.000 TYR 391 0.840 21.661 1.696 -7.782 -99.200 -91.000 PHE 395 1.000 25.038 12.149 -4.630 -99.200 -91.000 TRP 405 1.040 26.733 8.728 -7.385 -99.200 -91.000 TRP6 405 1.020 27.402 7.497 -5.481 -99.200 -91.000 TYR 408 0.840 23.837 -5.789 -5.128 -99.200 -91.000 TYR 425 0.840 37.716 13.283 -5.689 -99.200 -91.000 TRP 431 1.040 31.632 8.266 5.661 -99.200 -91.000 TRP6 431 1.020 31.694 10.638 5.718 -99.200 -91.000 TYR 437 0.840 31.150 5.010 -3.274 -99.200 -91.000 PHE 454 1.000 24.238 13.535 14.714 -99.200 -91.000 TRP 457 1.040 30.053 22.513 8.249 -99.200 -91.000 TRP6 457 1.020 27.762 22.319 7.752 -99.200 -91.000 TRP 458 1.040 35.045 21.037 17.145 -99.200 -91.000 TRP6 458 1.020 33.607 21.725 18.881 -99.200 -91.000 TRP 475 1.040 38.576 11.969 5.006 -99.200 -91.000 TRP6 475 1.020 39.069 9.726 5.548 -99.200 -91.000 TYR 477 0.840 42.255 16.994 1.825 -99.200 -91.000 TRP 511 1.040 30.877 29.625 10.275 -99.200 -91.000 TRP6 511 1.020 31.558 27.471 9.558 -99.200 -91.000 TRP 517 1.040 28.285 14.333 23.424 -99.200 -91.000 TRP6 517 1.020 30.085 15.534 22.486 -99.200 -91.000 TYR 528 0.840 32.061 19.524 25.746 -99.200 -91.000 HIS 536 0.900 35.915 30.425 5.482 -99.200 -91.000 TYR 539 0.840 23.782 35.968 6.485 -99.200 -91.000 HIS 543 0.900 18.481 33.745 12.009 -99.200 -91.000 TYR 547 0.840 22.258 23.558 11.353 -99.200 -91.000 TRP 553 1.040 14.793 17.039 9.978 -99.200 -91.000 TRP6 553 1.020 16.965 16.106 9.804 -99.200 -91.000 TYR 558 0.840 17.355 3.828 14.849 -99.200 -91.000 HIS 563 0.900 23.777 17.089 5.334 -99.200 -91.000 PHE 566 1.000 24.592 27.673 3.080 -99.200 -91.000 PHE 567 1.000 29.890 22.684 -1.385 -99.200 -91.000 TYR 581 0.840 7.996 36.255 8.683 -99.200 -91.000