============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TRP 11 1.040 57.071 49.334 66.152 -99.200 -91.000 TRP6 11 1.020 56.265 47.713 67.675 -99.200 -91.000 PHE 14 1.000 58.836 49.922 60.640 -99.200 -91.000 TRP 19 1.040 58.067 42.547 63.856 -99.200 -91.000 TRP6 19 1.020 57.735 44.850 64.321 -99.200 -91.000 PHE 28 1.000 61.954 46.186 62.514 -99.200 -91.000 TYR 33 0.840 66.361 41.529 54.388 -99.200 -91.000 TYR 36 0.840 70.974 48.361 46.074 -99.200 -91.000 PHE 42 1.000 72.785 53.345 47.075 -99.200 -91.000 TRP 54 1.040 86.989 62.846 59.371 -99.200 -91.000 TRP6 54 1.020 87.209 61.549 61.333 -99.200 -91.000 HIS 68 0.900 101.992 55.441 70.880 -99.200 -91.000 PHE 73 1.000 94.563 61.179 81.569 -99.200 -91.000 HIS 84 0.900 81.914 61.874 82.218 -99.200 -91.000 TYR 88 0.840 75.838 68.692 72.291 -99.200 -91.000 PHE 112 1.000 82.092 51.049 89.303 -99.200 -91.000 TYR 125 0.840 99.071 58.293 78.803 -99.200 -91.000 PHE 137 1.000 85.960 53.636 92.495 -99.200 -91.000 TYR 140 0.840 85.870 54.482 101.695 -99.200 -91.000 HIS 144 0.900 88.428 41.569 86.714 -99.200 -91.000 PHE 149 1.000 97.125 40.554 89.579 -99.200 -91.000 TYR 152 0.840 95.857 35.944 88.433 -99.200 -91.000 TYR 172 0.840 92.779 43.367 79.217 -99.200 -91.000 TYR 181 0.840 75.087 48.064 72.087 -99.200 -91.000 TYR 187 0.840 60.978 45.236 70.525 -99.200 -91.000 TYR 191 0.840 58.010 45.623 74.206 -99.200 -91.000 PHE 200 1.000 63.504 40.591 90.457 -99.200 -91.000 HIS 227 0.900 63.626 47.663 85.863 -99.200 -91.000 TYR 240 0.840 74.450 63.931 74.801 -99.200 -91.000 TYR 242 0.840 68.042 63.508 70.838 -99.200 -91.000 TRP 257 1.040 64.931 55.969 70.390 -99.200 -91.000 TRP6 257 1.020 64.993 58.332 70.075 -99.200 -91.000 TYR 259 0.840 76.599 57.138 69.534 -99.200 -91.000 PHE 260 1.000 71.042 59.252 72.861 -99.200 -91.000 TYR 262 0.840 79.369 51.364 70.904 -99.200 -91.000 PHE 276 1.000 76.727 50.602 66.423 -99.200 -91.000 PHE 282 1.000 67.173 47.884 64.020 -99.200 -91.000 TYR 286 0.840 63.438 51.801 62.518 -99.200 -91.000 HIS 307 0.900 76.478 64.423 61.049 -99.200 -91.000 PHE 317 1.000 86.392 52.353 76.348 -99.200 -91.000 TYR 323 0.840 94.351 47.729 76.400 -99.200 -91.000 PHE 327 1.000 94.693 43.665 74.324 -99.200 -91.000 TRP 333 1.040 89.457 44.781 68.150 -99.200 -91.000 TRP6 333 1.020 91.051 45.203 69.851 -99.200 -91.000 PHE 354 1.000 76.333 48.544 47.630 -99.200 -91.000 PHE 356 1.000 76.855 51.301 58.975 -99.200 -91.000 TYR 361 0.840 85.310 55.161 48.466 -99.200 -91.000 TRP 375 1.040 83.053 36.431 50.038 -99.200 -91.000 TRP6 375 1.020 83.483 38.371 48.750 -99.200 -91.000 PHE 383 1.000 78.328 44.286 50.063 -99.200 -91.000 PHE 386 1.000 81.091 50.474 47.222 -99.200 -91.000 TYR 399 0.840 86.506 41.512 52.264 -99.200 -91.000 PHE 409 1.000 77.176 31.278 65.677 -99.200 -91.000 TYR 414 0.840 77.092 35.197 61.735 -99.200 -91.000 PHE 431 1.000 82.253 33.978 81.529 -99.200 -91.000 PHE 432 1.000 90.065 38.939 75.328 -99.200 -91.000 TYR 444 0.840 108.364 27.412 80.015 -99.200 -91.000 TYR 472 0.840 106.828 14.665 65.173 -99.200 -91.000 HIS 481 0.900 102.840 13.655 79.154 -99.200 -91.000 PHE 482 1.000 106.735 21.014 80.155 -99.200 -91.000 TRP 485 1.040 102.010 23.569 83.981 -99.200 -91.000 TRP6 485 1.020 102.967 25.349 82.768 -99.200 -91.000 TYR 490 0.840 94.383 30.541 78.172 -99.200 -91.000 HIS 498 0.900 86.057 35.749 81.926 -99.200 -91.000 TYR 499 0.840 83.725 34.008 92.254 -99.200 -91.000 HIS 501 0.900 84.996 42.068 83.893 -99.200 -91.000 TYR 504 0.840 84.769 42.294 93.616 -99.200 -91.000 TYR 506 0.840 75.926 41.432 85.149 -99.200 -91.000 HIS 514 0.900 73.711 40.440 75.754 -99.200 -91.000 TYR 541 0.840 108.790 16.715 57.389 -99.200 -91.000 PHE 557 1.000 116.660 24.852 70.166 -99.200 -91.000 TYR 563 0.840 112.150 24.752 58.987 -99.200 -91.000 PHE 566 1.000 100.265 27.551 58.567 -99.200 -91.000 PHE 584 1.000 95.698 25.185 74.690 -99.200 -91.000 HIS 592 0.900 84.756 19.768 86.571 -99.200 -91.000 TYR 594 0.840 82.041 32.403 87.002 -99.200 -91.000 TYR 612 0.840 102.259 35.378 75.003 -99.200 -91.000 PHE 629 1.000 105.970 33.859 69.394 -99.200 -91.000 HIS 637 0.900 106.659 39.056 61.017 -99.200 -91.000 PHE 656 1.000 84.418 28.711 62.913 -99.200 -91.000 TYR 658 0.840 88.890 19.545 66.409 -99.200 -91.000 TYR 665 0.840 96.405 34.778 55.648 -99.200 -91.000 PHE 667 1.000 96.276 38.166 50.427 -99.200 -91.000 TYR 692 0.840 90.783 32.444 53.503 -99.200 -91.000 PHE 693 1.000 86.359 34.531 53.310 -99.200 -91.000 HIS 694 0.900 83.957 26.006 47.179 -99.200 -91.000 HIS 695 0.900 81.087 25.276 54.544 -99.200 -91.000 HIS 704 0.900 90.219 37.869 59.733 -99.200 -91.000 TYR 725 0.840 101.838 58.327 53.242 -99.200 -91.000 TYR 735 0.840 93.810 45.626 65.943 -99.200 -91.000 PHE 739 1.000 102.933 52.446 59.151 -99.200 -91.000 PHE 755 1.000 104.117 44.623 52.790 -99.200 -91.000