============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 1 0.900 20.593 51.037 146.713 -99.200 -91.000 HIS 26 0.900 31.715 44.390 121.217 -99.200 -91.000 TYR 35 0.840 27.279 41.480 143.484 -99.200 -91.000 TRP 38 1.040 32.634 36.305 140.164 -99.200 -91.000 TRP6 38 1.020 33.385 35.363 138.134 -99.200 -91.000 PHE 41 1.000 22.362 31.671 143.978 -99.200 -91.000 HIS 43 0.900 33.955 32.069 141.686 -99.200 -91.000 TRP 50 1.040 38.708 23.019 143.729 -99.200 -91.000 TRP6 50 1.020 36.826 24.106 144.636 -99.200 -91.000 PHE 51 1.000 38.971 17.373 137.719 -99.200 -91.000 PHE 56 1.000 30.658 33.028 133.595 -99.200 -91.000 HIS 62 0.900 28.606 40.511 122.856 -99.200 -91.000 TYR 67 0.840 39.021 40.225 129.964 -99.200 -91.000 HIS 71 0.900 41.194 44.469 139.686 -99.200 -91.000 TYR 75 0.840 39.077 34.166 139.665 -99.200 -91.000 PHE 84 1.000 38.450 45.387 126.679 -99.200 -91.000 TRP 87 1.040 52.222 43.159 121.100 -99.200 -91.000 TRP6 87 1.020 51.763 41.737 119.265 -99.200 -91.000 HIS 94 0.900 35.479 38.973 120.887 -99.200 -91.000 TYR 97 0.840 42.017 26.655 128.479 -99.200 -91.000 HIS 99 0.900 46.886 36.061 126.306 -99.200 -91.000 HIS 124 0.900 32.350 9.187 131.384 -99.200 -91.000 TYR 129 0.840 37.722 8.949 138.255 -99.200 -91.000 TYR 134 0.840 34.636 8.954 151.105 -99.200 -91.000 HIS 139 0.900 32.208 20.995 138.018 -99.200 -91.000 TYR 140 0.840 24.812 22.856 140.246 -99.200 -91.000 TYR 142 0.840 26.301 28.174 137.918 -99.200 -91.000 HIS 163 0.900 18.177 11.724 124.426 -99.200 -91.000 TYR 173 0.840 17.818 34.972 125.972 -99.200 -91.000 PHE 188 1.000 15.783 35.264 118.179 -99.200 -91.000 TYR 196 0.840 17.050 27.008 124.900 -99.200 -91.000 TYR 199 0.840 15.892 22.743 121.792 -99.200 -91.000 TRP 201 1.040 17.592 23.048 127.607 -99.200 -91.000 TRP6 201 1.020 19.444 24.364 128.304 -99.200 -91.000 PHE 240 1.000 19.812 50.433 134.621 -99.200 -91.000 HIS 252 0.900 26.826 44.236 120.096 -99.200 -91.000 TYR 268 0.840 25.578 53.159 135.829 -99.200 -91.000 TRP 270 1.040 31.414 55.871 139.516 -99.200 -91.000 TRP6 270 1.020 31.819 53.834 140.650 -99.200 -91.000 PHE 276 1.000 40.617 52.505 133.796 -99.200 -91.000 HIS 277 0.900 37.081 55.019 143.723 -99.200 -91.000 TYR 283 0.840 39.700 46.258 144.872 -99.200 -91.000 PHE 286 1.000 33.114 41.603 143.661 -99.200 -91.000 TRP 301 1.040 37.089 18.469 145.837 -99.200 -91.000 TRP6 301 1.020 39.188 18.316 144.762 -99.200 -91.000 TYR 307 0.840 37.666 8.950 145.868 -99.200 -91.000 TYR 311 0.840 36.070 3.701 147.391 -99.200 -91.000 TRP 329 1.040 49.517 4.679 126.596 -99.200 -91.000 TRP6 329 1.020 48.618 4.740 124.417 -99.200 -91.000 TYR 336 0.840 45.876 -4.042 111.592 -99.200 -91.000 PHE 362 1.000 39.709 6.474 123.581 -99.200 -91.000 PHE 363 1.000 32.430 10.910 127.949 -99.200 -91.000 TYR 376 0.840 28.831 1.148 120.932 -99.200 -91.000 PHE 382 1.000 27.528 11.035 129.201 -99.200 -91.000 TYR 387 0.840 24.231 11.631 133.727 -99.200 -91.000 TRP 393 1.040 24.672 5.933 121.442 -99.200 -91.000 TRP6 393 1.020 23.454 4.692 119.815 -99.200 -91.000 TYR 394 0.840 29.180 13.852 120.867 -99.200 -91.000 PHE 399 1.000 29.476 24.942 114.877 -99.200 -91.000 HIS 409 0.900 35.474 18.694 134.339 -99.200 -91.000 TYR 415 0.840 36.426 8.072 120.508 -99.200 -91.000 PHE 419 1.000 29.667 8.745 106.384 -99.200 -91.000 PHE 420 1.000 38.823 14.576 105.588 -99.200 -91.000 PHE 422 1.000 28.091 14.740 105.642 -99.200 -91.000 TYR 425 0.840 26.738 19.768 107.749 -99.200 -91.000 TYR 441 0.840 38.372 17.301 115.560 -99.200 -91.000 PHE 443 1.000 37.072 14.981 110.870 -99.200 -91.000 HIS 445 0.900 32.580 5.844 105.370 -99.200 -91.000 HIS 457 0.900 26.624 11.568 101.547 -99.200 -91.000 TRP 486 1.040 42.954 5.953 116.799 -99.200 -91.000 TRP6 486 1.020 41.974 7.414 118.385 -99.200 -91.000 TYR 517 0.840 55.454 6.644 118.619 -99.200 -91.000 TYR 525 0.840 57.229 6.016 106.585 -99.200 -91.000 PHE 572 1.000 59.102 16.165 105.350 -99.200 -91.000 TYR 579 0.840 63.064 12.689 108.826 -99.200 -91.000 PHE 592 1.000 52.928 12.031 89.152 -99.200 -91.000 PHE 599 1.000 45.386 26.031 97.786 -99.200 -91.000 TRP 601 1.040 49.568 17.042 97.581 -99.200 -91.000 TRP6 601 1.020 51.092 15.681 98.753 -99.200 -91.000 HIS 602 0.900 51.399 22.483 92.859 -99.200 -91.000 TYR 604 0.840 55.624 18.984 101.360 -99.200 -91.000 PHE 617 1.000 32.578 20.022 94.344 -99.200 -91.000 TYR 629 0.840 36.801 11.548 89.356 -99.200 -91.000 PHE 631 1.000 43.841 9.586 92.040 -99.200 -91.000