============================================================================= 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 82.050 -38.883 1.204 -99.200 -91.000 TRP6 11 1.020 80.578 -40.061 2.633 -99.200 -91.000 PHE 14 1.000 81.920 -35.263 -3.592 -99.200 -91.000 TRP 19 1.040 75.383 -39.142 -1.438 -99.200 -91.000 TRP6 19 1.020 77.602 -38.702 -0.738 -99.200 -91.000 PHE 28 1.000 79.330 -39.441 -5.148 -99.200 -91.000 TYR 33 0.840 74.893 -36.723 -13.937 -99.200 -91.000 TYR 36 0.840 81.203 -31.360 -22.072 -99.200 -91.000 PHE 42 1.000 86.578 -31.963 -22.471 -99.200 -91.000 TRP 54 1.040 100.093 -47.997 -25.306 -99.200 -91.000 TRP6 54 1.020 99.352 -49.987 -24.251 -99.200 -91.000 HIS 68 0.900 97.738 -67.158 -30.684 -99.200 -91.000 PHE 73 1.000 103.330 -69.897 -18.053 -99.200 -91.000 HIS 84 0.900 101.452 -62.763 -7.615 -99.200 -91.000 TYR 88 0.840 105.375 -49.860 -8.364 -99.200 -91.000 PHE 112 1.000 92.232 -70.598 -4.391 -99.200 -91.000 TYR 125 0.840 100.699 -71.057 -23.340 -99.200 -91.000 PHE 137 1.000 95.687 -74.904 -5.097 -99.200 -91.000 TYR 140 0.840 97.736 -81.577 0.930 -99.200 -91.000 HIS 144 0.900 83.827 -74.574 -11.446 -99.200 -91.000 PHE 149 1.000 85.146 -82.277 -16.714 -99.200 -91.000 TYR 152 0.840 80.198 -81.681 -16.698 -99.200 -91.000 TYR 172 0.840 85.402 -70.953 -19.362 -99.200 -91.000 TYR 181 0.840 85.231 -54.042 -9.536 -99.200 -91.000 TYR 187 0.840 79.499 -45.457 0.350 -99.200 -91.000 TYR 191 0.840 79.781 -46.352 5.104 -99.200 -91.000 PHE 200 1.000 77.998 -63.284 10.163 -99.200 -91.000 HIS 227 0.900 84.526 -58.251 8.018 -99.200 -91.000 TYR 240 0.840 100.775 -52.166 -6.178 -99.200 -91.000 TYR 242 0.840 97.956 -44.523 -3.397 -99.200 -91.000 TRP 257 1.040 90.543 -45.031 -1.954 -99.200 -91.000 TRP6 257 1.020 92.781 -44.255 -2.007 -99.200 -91.000 TYR 259 0.840 94.042 -50.811 -11.585 -99.200 -91.000 PHE 260 1.000 95.385 -49.700 -5.002 -99.200 -91.000 TYR 262 0.840 89.189 -54.865 -13.322 -99.200 -91.000 PHE 276 1.000 87.335 -50.066 -14.108 -99.200 -91.000 PHE 282 1.000 82.324 -43.203 -8.134 -99.200 -91.000 TYR 286 0.840 85.148 -38.930 -5.950 -99.200 -91.000 HIS 307 0.900 99.876 -42.457 -16.228 -99.200 -91.000 PHE 317 1.000 92.332 -62.938 -15.464 -99.200 -91.000 TYR 323 0.840 89.517 -68.733 -21.937 -99.200 -91.000 PHE 327 1.000 85.448 -68.187 -23.800 -99.200 -91.000 TRP 333 1.040 84.709 -60.146 -23.522 -99.200 -91.000 TRP6 333 1.020 85.659 -62.313 -23.460 -99.200 -91.000 PHE 354 1.000 82.561 -35.424 -25.326 -99.200 -91.000 PHE 356 1.000 87.023 -44.001 -18.469 -99.200 -91.000 TYR 361 0.840 90.939 -39.826 -31.375 -99.200 -91.000 TRP 375 1.040 72.595 -44.091 -30.105 -99.200 -91.000 TRP6 375 1.020 74.435 -42.897 -30.980 -99.200 -91.000 PHE 383 1.000 79.095 -39.694 -25.788 -99.200 -91.000 PHE 386 1.000 85.526 -37.448 -29.207 -99.200 -91.000 TYR 399 0.840 78.599 -46.678 -31.006 -99.200 -91.000 PHE 409 1.000 68.536 -54.048 -16.341 -99.200 -91.000 TYR 414 0.840 71.746 -50.085 -18.483 -99.200 -91.000 PHE 431 1.000 74.496 -68.702 -10.497 -99.200 -91.000 PHE 432 1.000 80.071 -67.465 -20.047 -99.200 -91.000 TYR 444 0.840 73.239 -84.213 -32.383 -99.200 -91.000 TYR 472 0.840 58.859 -74.610 -41.245 -99.200 -91.000 HIS 481 0.900 61.666 -85.367 -29.038 -99.200 -91.000 PHE 482 1.000 66.641 -84.997 -31.478 -99.200 -91.000 TRP 485 1.040 68.850 -84.484 -25.332 -99.200 -91.000 TRP6 485 1.020 70.524 -83.677 -26.792 -99.200 -91.000 TYR 490 0.840 73.156 -74.039 -22.324 -99.200 -91.000 HIS 498 0.900 77.080 -70.875 -13.104 -99.200 -91.000 TYR 499 0.840 76.214 -77.900 -4.938 -99.200 -91.000 HIS 501 0.900 83.264 -70.301 -10.507 -99.200 -91.000 TYR 504 0.840 84.759 -77.715 -4.331 -99.200 -91.000 TYR 506 0.840 80.816 -66.131 -2.711 -99.200 -91.000 HIS 514 0.900 78.189 -57.865 -6.806 -99.200 -91.000 TYR 541 0.840 59.687 -69.395 -47.338 -99.200 -91.000 PHE 557 1.000 71.233 -81.705 -45.181 -99.200 -91.000 TYR 563 0.840 68.381 -70.622 -48.491 -99.200 -91.000 PHE 566 1.000 68.810 -62.765 -39.067 -99.200 -91.000 PHE 584 1.000 67.640 -73.314 -26.001 -99.200 -91.000 HIS 592 0.900 62.054 -77.519 -10.483 -99.200 -91.000 TYR 594 0.840 73.628 -73.276 -7.057 -99.200 -91.000 TYR 612 0.840 78.988 -74.963 -29.997 -99.200 -91.000 PHE 629 1.000 77.610 -73.113 -36.319 -99.200 -91.000 HIS 637 0.900 81.435 -65.804 -41.686 -99.200 -91.000 PHE 656 1.000 67.193 -56.760 -23.827 -99.200 -91.000 TYR 658 0.840 59.619 -63.882 -26.005 -99.200 -91.000 TYR 665 0.840 74.462 -56.620 -37.362 -99.200 -91.000 PHE 667 1.000 77.031 -51.533 -40.168 -99.200 -91.000 TYR 692 0.840 70.881 -52.131 -34.458 -99.200 -91.000 PHE 693 1.000 71.900 -48.971 -30.858 -99.200 -91.000 HIS 694 0.900 62.273 -44.680 -33.191 -99.200 -91.000 HIS 695 0.900 62.053 -49.011 -26.663 -99.200 -91.000 HIS 704 0.900 76.766 -55.600 -29.643 -99.200 -91.000 TYR 725 0.840 98.336 -52.544 -41.177 -99.200 -91.000 TYR 735 0.840 85.956 -60.667 -28.182 -99.200 -91.000 PHE 739 1.000 93.533 -58.969 -38.981 -99.200 -91.000 PHE 755 1.000 85.454 -56.669 -44.222 -99.200 -91.000