============================================================================= 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 57.192 49.429 66.516 -99.200 -91.000 TRP6 11 1.020 56.445 47.772 68.021 -99.200 -91.000 PHE 14 1.000 58.846 49.904 60.978 -99.200 -91.000 TRP 19 1.040 58.201 42.437 64.219 -99.200 -91.000 TRP6 19 1.020 57.784 44.724 64.654 -99.200 -91.000 PHE 28 1.000 62.106 46.206 62.865 -99.200 -91.000 TYR 33 0.840 66.504 41.569 54.784 -99.200 -91.000 TYR 36 0.840 70.961 48.553 46.337 -99.200 -91.000 PHE 42 1.000 72.824 53.463 47.448 -99.200 -91.000 TRP 54 1.040 86.958 62.866 59.724 -99.200 -91.000 TRP6 54 1.020 87.204 61.628 61.721 -99.200 -91.000 HIS 68 0.900 101.964 55.506 71.422 -99.200 -91.000 PHE 73 1.000 94.701 61.148 81.767 -99.200 -91.000 HIS 84 0.900 81.977 61.774 82.565 -99.200 -91.000 TYR 88 0.840 75.863 68.623 72.800 -99.200 -91.000 PHE 112 1.000 82.228 51.207 89.651 -99.200 -91.000 TYR 125 0.840 99.128 58.066 79.053 -99.200 -91.000 PHE 137 1.000 86.024 53.678 92.882 -99.200 -91.000 TYR 140 0.840 85.850 54.349 102.022 -99.200 -91.000 HIS 144 0.900 88.450 41.642 87.095 -99.200 -91.000 PHE 149 1.000 97.204 40.685 90.085 -99.200 -91.000 TYR 152 0.840 95.809 35.862 88.827 -99.200 -91.000 TYR 172 0.840 92.781 43.599 79.704 -99.200 -91.000 TYR 181 0.840 75.136 48.036 72.370 -99.200 -91.000 TYR 187 0.840 61.187 45.142 70.930 -99.200 -91.000 TYR 191 0.840 57.912 45.559 74.717 -99.200 -91.000 PHE 200 1.000 63.584 40.630 90.763 -99.200 -91.000 HIS 227 0.900 63.683 47.698 86.398 -99.200 -91.000 TYR 240 0.840 74.498 63.835 75.174 -99.200 -91.000 TYR 242 0.840 67.993 63.478 71.045 -99.200 -91.000 TRP 257 1.040 64.970 55.890 70.740 -99.200 -91.000 TRP6 257 1.020 65.069 58.234 70.427 -99.200 -91.000 TYR 259 0.840 76.680 57.136 69.972 -99.200 -91.000 PHE 260 1.000 71.146 59.343 73.245 -99.200 -91.000 TYR 262 0.840 79.361 51.308 71.276 -99.200 -91.000 PHE 276 1.000 76.936 50.597 66.768 -99.200 -91.000 PHE 282 1.000 67.221 47.705 64.340 -99.200 -91.000 TYR 286 0.840 63.456 51.786 62.855 -99.200 -91.000 HIS 307 0.900 76.586 64.374 61.383 -99.200 -91.000 PHE 317 1.000 86.533 52.276 76.612 -99.200 -91.000 TYR 323 0.840 94.480 47.635 76.921 -99.200 -91.000 PHE 327 1.000 94.764 43.731 74.748 -99.200 -91.000 TRP 333 1.040 89.606 44.794 68.552 -99.200 -91.000 TRP6 333 1.020 91.171 45.265 70.259 -99.200 -91.000 PHE 354 1.000 76.312 48.577 47.910 -99.200 -91.000 PHE 356 1.000 76.759 51.384 59.231 -99.200 -91.000 TYR 361 0.840 85.350 55.061 48.714 -99.200 -91.000 TRP 375 1.040 83.176 36.310 50.354 -99.200 -91.000 TRP6 375 1.020 83.430 38.272 49.047 -99.200 -91.000 PHE 383 1.000 78.317 44.508 50.346 -99.200 -91.000 PHE 386 1.000 81.169 50.528 47.478 -99.200 -91.000 TYR 399 0.840 86.509 41.477 52.607 -99.200 -91.000 PHE 409 1.000 77.408 31.107 66.153 -99.200 -91.000 TYR 414 0.840 77.077 35.156 62.033 -99.200 -91.000 PHE 431 1.000 82.449 34.147 81.813 -99.200 -91.000 PHE 432 1.000 90.184 38.968 75.623 -99.200 -91.000 TYR 444 0.840 108.438 27.575 80.400 -99.200 -91.000 TYR 472 0.840 106.833 14.888 65.567 -99.200 -91.000 HIS 481 0.900 103.439 15.402 82.090 -99.200 -91.000 PHE 482 1.000 106.862 21.070 80.552 -99.200 -91.000 TRP 485 1.040 102.107 23.631 84.378 -99.200 -91.000 TRP6 485 1.020 103.094 25.351 83.091 -99.200 -91.000 TYR 490 0.840 94.515 30.526 78.494 -99.200 -91.000 HIS 498 0.900 86.099 35.785 82.323 -99.200 -91.000 TYR 499 0.840 83.753 33.950 92.672 -99.200 -91.000 HIS 501 0.900 85.077 42.054 84.355 -99.200 -91.000 TYR 504 0.840 84.861 42.373 94.100 -99.200 -91.000 TYR 506 0.840 75.952 41.323 85.415 -99.200 -91.000 HIS 514 0.900 73.789 40.379 76.100 -99.200 -91.000 TYR 541 0.840 108.928 16.601 57.581 -99.200 -91.000 PHE 557 1.000 116.853 24.717 70.564 -99.200 -91.000 TYR 563 0.840 112.436 24.587 59.359 -99.200 -91.000 PHE 566 1.000 100.303 27.744 58.921 -99.200 -91.000 PHE 584 1.000 95.852 25.107 75.041 -99.200 -91.000 HIS 592 0.900 84.694 19.837 86.918 -99.200 -91.000 TYR 594 0.840 82.071 32.471 87.428 -99.200 -91.000 TYR 612 0.840 102.354 35.501 75.442 -99.200 -91.000 PHE 629 1.000 106.037 34.028 69.842 -99.200 -91.000 HIS 637 0.900 106.780 38.845 61.385 -99.200 -91.000 PHE 656 1.000 84.685 28.773 63.284 -99.200 -91.000 TYR 658 0.840 89.018 19.556 66.761 -99.200 -91.000 TYR 665 0.840 96.401 34.712 56.141 -99.200 -91.000 PHE 667 1.000 96.467 38.157 50.854 -99.200 -91.000 TYR 692 0.840 90.898 32.454 53.706 -99.200 -91.000 PHE 693 1.000 86.532 34.531 53.771 -99.200 -91.000 HIS 694 0.900 83.895 25.925 47.740 -99.200 -91.000 HIS 695 0.900 81.257 25.109 55.069 -99.200 -91.000 HIS 704 0.900 90.337 37.940 60.175 -99.200 -91.000 TYR 725 0.840 101.960 58.236 53.424 -99.200 -91.000 TYR 735 0.840 94.126 45.538 66.332 -99.200 -91.000 PHE 739 1.000 103.214 52.554 59.454 -99.200 -91.000 PHE 755 1.000 104.427 44.551 53.310 -99.200 -91.000