============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. PHE 10 1.000 32.659 134.184 47.348 -99.200 -91.000 PHE 23 1.000 27.228 124.304 59.107 -99.200 -91.000 PHE 27 1.000 29.237 120.443 61.109 -99.200 -91.000 PHE 29 1.000 30.909 124.704 62.647 -99.200 -91.000 TYR 36 0.840 59.055 119.234 59.022 -99.200 -91.000 TRP 49 1.040 57.817 115.977 54.899 -99.200 -91.000 TRP6 49 1.020 57.975 117.634 53.236 -99.200 -91.000 PHE 52 1.000 61.924 116.881 49.810 -99.200 -91.000 HIS 54 0.900 67.434 120.334 57.821 -99.200 -91.000 TYR 56 0.840 67.109 115.911 47.673 -99.200 -91.000 HIS 64 0.900 67.337 127.605 49.770 -99.200 -91.000 PHE 74 1.000 59.157 120.438 73.438 -99.200 -91.000 TYR 76 0.840 56.560 129.866 72.771 -99.200 -91.000 TRP 77 1.040 52.383 122.756 75.699 -99.200 -91.000 TRP6 77 1.020 50.594 122.510 77.234 -99.200 -91.000 TYR 92 0.840 44.834 121.720 67.605 -99.200 -91.000 PHE 94 1.000 46.894 116.593 68.986 -99.200 -91.000 TRP 98 1.040 57.009 106.240 64.123 -99.200 -91.000 TRP6 98 1.020 56.188 105.157 62.193 -99.200 -91.000 TYR 118 0.840 54.281 118.641 72.724 -99.200 -91.000 TYR 119 0.840 52.665 114.455 70.665 -99.200 -91.000 HIS 120 0.900 50.171 110.780 78.466 -99.200 -91.000 PHE 134 1.000 37.531 115.403 65.299 -99.200 -91.000 PHE 138 1.000 53.456 108.791 57.883 -99.200 -91.000 HIS 139 0.900 49.472 116.264 58.254 -99.200 -91.000 TRP 140 1.040 51.850 113.657 54.284 -99.200 -91.000 TRP6 140 1.020 51.746 115.671 53.049 -99.200 -91.000 TYR 150 0.840 61.394 99.700 56.800 -99.200 -91.000 PHE 153 1.000 53.956 104.361 55.128 -99.200 -91.000 PHE 162 1.000 50.736 103.850 60.554 -99.200 -91.000 TYR 165 0.840 53.350 106.436 65.534 -99.200 -91.000 PHE 170 1.000 45.270 103.042 67.830 -99.200 -91.000 PHE 173 1.000 49.690 109.816 73.543 -99.200 -91.000 TYR 179 0.840 35.376 111.895 67.093 -99.200 -91.000 TRP 180 1.040 42.740 107.251 68.111 -99.200 -91.000 TRP6 180 1.020 44.836 108.079 68.770 -99.200 -91.000 TYR 187 0.840 46.811 111.961 44.013 -99.200 -91.000 TYR 194 0.840 58.078 106.837 48.101 -99.200 -91.000 TYR 213 0.840 66.662 108.931 48.166 -99.200 -91.000 TYR 222 0.840 50.223 103.276 39.919 -99.200 -91.000 HIS 226 0.900 48.799 96.719 47.331 -99.200 -91.000 HIS 227 0.900 54.471 98.260 50.329 -99.200 -91.000 HIS 232 0.900 43.193 103.025 56.831 -99.200 -91.000 TYR 239 0.840 40.566 102.809 67.869 -99.200 -91.000 TYR 243 0.840 44.547 99.612 71.910 -99.200 -91.000 HIS 245 0.900 40.162 99.035 75.896 -99.200 -91.000 TRP 258 1.040 32.863 117.828 41.201 -99.200 -91.000 TRP6 258 1.020 32.449 115.555 41.641 -99.200 -91.000 PHE 259 1.000 39.592 115.651 39.809 -99.200 -91.000 TYR 262 0.840 40.007 122.765 28.177 -99.200 -91.000 HIS 268 0.900 37.344 111.899 22.388 -99.200 -91.000 PHE 279 1.000 43.885 106.111 36.478 -99.200 -91.000 PHE 280 1.000 43.045 113.892 43.780 -99.200 -91.000 TRP 283 1.040 46.074 104.646 43.729 -99.200 -91.000 TRP6 283 1.020 47.667 106.339 43.382 -99.200 -91.000 PHE 284 1.000 45.246 106.346 47.688 -99.200 -91.000 TYR 293 0.840 44.849 99.210 44.092 -99.200 -91.000 PHE 308 1.000 44.546 95.911 47.866 -99.200 -91.000 TYR 320 0.840 35.030 103.576 55.364 -99.200 -91.000 PHE 322 1.000 36.804 109.518 61.648 -99.200 -91.000 TYR 327 0.840 36.879 121.205 47.840 -99.200 -91.000 TYR 328 0.840 43.399 122.408 51.425 -99.200 -91.000 PHE 329 1.000 43.582 122.644 44.305 -99.200 -91.000 TYR 332 0.840 36.812 124.156 34.384 -99.200 -91.000 HIS 345 0.900 54.018 106.414 32.717 -99.200 -91.000 TYR 357 0.840 43.573 125.117 39.209 -99.200 -91.000 HIS 363 0.900 33.765 130.085 34.347 -99.200 -91.000 TYR 364 0.840 41.346 132.692 34.550 -99.200 -91.000 PHE 369 1.000 43.653 127.417 47.426 -99.200 -91.000 TYR 381 0.840 42.650 131.552 38.885 -99.200 -91.000 TYR 382 0.840 38.037 130.662 46.506 -99.200 -91.000 TYR 383 0.840 33.119 124.506 41.180 -99.200 -91.000 TYR 388 0.840 25.308 120.485 46.734 -99.200 -91.000 TYR 393 0.840 32.182 110.572 42.984 -99.200 -91.000 PHE 394 1.000 34.723 110.854 49.099 -99.200 -91.000 TYR 398 0.840 33.967 106.099 46.554 -99.200 -91.000 TYR 399 0.840 29.030 101.016 48.803 -99.200 -91.000 TYR 404 0.840 33.581 113.711 62.453 -99.200 -91.000 TYR 425 0.840 38.885 142.720 55.312 -99.200 -91.000 TYR 430 0.840 39.030 128.255 50.479 -99.200 -91.000 HIS 434 0.900 35.481 126.611 49.689 -99.200 -91.000 PHE 437 1.000 27.954 126.266 46.872 -99.200 -91.000 TYR 452 0.840 35.099 124.050 57.810 -99.200 -91.000 TRP 455 1.040 46.482 124.067 56.798 -99.200 -91.000 TRP6 455 1.020 47.295 122.336 58.145 -99.200 -91.000 TYR 461 0.840 58.074 123.582 55.923 -99.200 -91.000 PHE 463 1.000 54.249 119.034 55.295 -99.200 -91.000 PHE 467 1.000 58.659 128.971 58.234 -99.200 -91.000 PHE 471 1.000 47.643 127.262 53.063 -99.200 -91.000 TYR 475 0.840 51.519 138.054 61.456 -99.200 -91.000 TRP 478 1.040 56.983 133.346 59.996 -99.200 -91.000 TRP6 478 1.020 56.255 131.456 61.224 -99.200 -91.000 TRP 492 1.040 33.285 135.002 59.461 -99.200 -91.000 TRP6 492 1.020 33.996 132.850 58.794 -99.200 -91.000 TYR 493 0.840 36.074 128.742 62.343 -99.200 -91.000 PHE 496 1.000 30.285 129.352 60.999 -99.200 -91.000