============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 15 1.000 81.985 103.285 26.771 -99.200 -91.000 HIS 52 0.900 53.862 92.286 34.314 -99.200 -91.000 TYR 57 0.840 52.065 98.543 47.082 -99.200 -91.000 TRP 61 1.040 55.995 101.536 37.673 -99.200 -91.000 TRP6 61 1.020 54.345 101.568 35.982 -99.200 -91.000 TRP 103 1.040 94.123 86.128 33.964 -99.200 -91.000 TRP6 103 1.020 95.207 84.677 32.439 -99.200 -91.000 PHE 109 1.000 86.982 91.506 27.414 -99.200 -91.000 PHE 117 1.000 79.247 92.833 24.419 -99.200 -91.000 TYR 127 0.840 67.208 103.242 26.191 -99.200 -91.000 PHE 131 1.000 77.854 104.874 36.272 -99.200 -91.000 TYR 152 0.840 65.040 95.434 35.522 -99.200 -91.000 PHE 175 1.000 84.441 107.954 30.310 -99.200 -91.000 HIS 180 0.900 73.318 95.185 30.276 -99.200 -91.000 TRP 196 1.040 64.869 89.076 32.004 -99.200 -91.000 TRP6 196 1.020 64.577 91.094 33.203 -99.200 -91.000 HIS 207 0.900 84.110 92.591 36.446 -99.200 -91.000 PHE 217 1.000 76.167 89.033 24.607 -99.200 -91.000 TYR 221 0.840 67.812 89.372 39.320 -99.200 -91.000 PHE 232 1.000 83.580 102.833 39.185 -99.200 -91.000 TRP 246 1.040 91.054 104.610 47.131 -99.200 -91.000 TRP6 246 1.020 88.921 103.880 46.393 -99.200 -91.000 HIS 250 0.900 79.113 92.266 49.589 -99.200 -91.000 TYR 265 0.840 78.312 107.979 61.525 -99.200 -91.000 PHE 270 1.000 76.677 91.433 58.623 -99.200 -91.000 TRP 289 1.040 71.225 101.374 73.092 -99.200 -91.000 TRP6 289 1.020 73.534 101.702 72.680 -99.200 -91.000 HIS 292 0.900 69.992 108.589 62.472 -99.200 -91.000 TRP 300 1.040 83.867 103.013 46.732 -99.200 -91.000 TRP6 300 1.020 83.520 104.506 44.925 -99.200 -91.000 PHE 303 1.000 93.086 104.407 58.313 -99.200 -91.000 PHE 318 1.000 68.622 101.978 51.063 -99.200 -91.000 PHE 319 1.000 69.146 94.492 42.759 -99.200 -91.000 PHE 343 1.000 58.102 96.281 45.317 -99.200 -91.000 TYR 355 0.840 52.542 86.621 50.123 -99.200 -91.000 TRP 356 1.040 58.013 90.088 50.713 -99.200 -91.000 TRP6 356 1.020 57.888 92.095 49.470 -99.200 -91.000 TYR 369 0.840 48.312 85.884 47.740 -99.200 -91.000 TRP 372 1.040 59.203 83.118 40.749 -99.200 -91.000 TRP6 372 1.020 60.922 82.722 39.155 -99.200 -91.000 TRP 377 1.040 52.410 80.532 45.549 -99.200 -91.000 TRP6 377 1.020 51.720 81.638 47.527 -99.200 -91.000 HIS 379 0.900 49.296 82.459 51.683 -99.200 -91.000 HIS 387 0.900 64.575 83.248 42.215 -99.200 -91.000 PHE 392 1.000 63.763 96.205 49.299 -99.200 -91.000 TRP 406 1.040 71.761 110.125 52.580 -99.200 -91.000 TRP6 406 1.020 71.978 109.131 50.439 -99.200 -91.000 PHE 419 1.000 86.073 91.408 59.034 -99.200 -91.000 PHE 434 1.000 92.152 87.357 71.814 -99.200 -91.000 TRP 436 1.040 94.746 95.914 60.928 -99.200 -91.000 TRP6 436 1.020 92.785 97.216 60.655 -99.200 -91.000 HIS 438 0.900 92.098 87.146 66.688 -99.200 -91.000 PHE 441 1.000 92.659 83.349 61.613 -99.200 -91.000 HIS 456 0.900 78.466 79.432 44.191 -99.200 -91.000 HIS 463 0.900 86.895 78.376 53.531 -99.200 -91.000 PHE 466 1.000 88.979 91.219 55.182 -99.200 -91.000 PHE 471 1.000 80.345 90.678 45.212 -99.200 -91.000 PHE 472 1.000 88.773 88.702 47.303 -99.200 -91.000 TYR 474 0.840 93.556 93.921 44.933 -99.200 -91.000 TYR 479 0.840 90.447 92.385 50.210 -99.200 -91.000 HIS 482 0.900 95.188 98.240 50.317 -99.200 -91.000 TRP 483 1.040 91.229 94.816 54.039 -99.200 -91.000 TRP6 483 1.020 89.987 95.871 55.743 -99.200 -91.000 PHE 498 1.000 83.863 94.808 67.798 -99.200 -91.000 HIS 499 0.900 82.772 85.964 62.320 -99.200 -91.000 TRP 502 1.040 73.036 89.200 62.317 -99.200 -91.000 TRP6 502 1.020 74.047 90.171 64.216 -99.200 -91.000 PHE 503 1.000 71.954 84.894 59.520 -99.200 -91.000 PHE 511 1.000 67.671 81.270 61.582 -99.200 -91.000 TRP 513 1.040 70.569 87.478 67.898 -99.200 -91.000 TRP6 513 1.020 70.553 88.240 70.130 -99.200 -91.000 PHE 516 1.000 64.783 89.412 60.929 -99.200 -91.000 HIS 518 0.900 64.636 91.249 70.016 -99.200 -91.000 TRP 525 1.040 79.919 93.471 74.652 -99.200 -91.000 TRP6 525 1.020 81.481 92.595 73.100 -99.200 -91.000 PHE 527 1.000 78.133 103.974 71.290 -99.200 -91.000 TRP 543 1.040 89.212 91.036 73.829 -99.200 -91.000 TRP6 543 1.020 89.820 90.778 76.100 -99.200 -91.000 TYR 560 0.840 76.954 84.714 77.992 -99.200 -91.000 PHE 564 1.000 78.093 85.188 73.508 -99.200 -91.000 PHE 570 1.000 82.660 75.123 64.711 -99.200 -91.000 TRP 571 1.040 85.961 77.214 67.703 -99.200 -91.000 TRP6 571 1.020 85.977 78.780 65.924 -99.200 -91.000 TYR 581 0.840 89.637 79.415 51.569 -99.200 -91.000 TYR 582 0.840 93.663 80.867 55.572 -99.200 -91.000 PHE 586 1.000 93.614 83.472 50.099 -99.200 -91.000