============================================================================= 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. PHE 3 1.000 56.580 54.935 109.555 -99.200 -91.000 PHE 7 1.000 51.047 54.999 111.800 -99.200 -91.000 PHE 21 1.000 40.902 60.158 113.266 -99.200 -91.000 TYR 25 0.840 40.337 70.928 110.973 -99.200 -91.000 HIS 26 0.900 38.282 71.966 116.429 -99.200 -91.000 TYR 34 0.840 51.566 81.039 119.891 -99.200 -91.000 TYR 46 0.840 64.383 90.198 116.298 -99.200 -91.000 HIS 50 0.900 68.125 88.344 114.071 -99.200 -91.000 TYR 54 0.840 66.282 74.847 118.277 -99.200 -91.000 TYR 59 0.840 72.764 66.627 112.777 -99.200 -91.000 TYR 60 0.840 71.893 73.552 108.843 -99.200 -91.000 PHE 67 1.000 59.878 63.576 110.470 -99.200 -91.000 PHE 95 1.000 45.769 56.493 113.029 -99.200 -91.000 TRP 106 1.040 56.019 66.427 116.885 -99.200 -91.000 TRP6 106 1.020 57.529 64.625 116.633 -99.200 -91.000 TYR 107 0.840 58.256 70.276 109.370 -99.200 -91.000 TYR 117 0.840 66.630 77.790 122.665 -99.200 -91.000 TYR 120 0.840 71.260 79.820 124.373 -99.200 -91.000 TRP 131 1.040 62.771 73.430 133.741 -99.200 -91.000 TRP6 131 1.020 62.914 74.250 135.961 -99.200 -91.000 PHE 134 1.000 68.710 72.103 120.139 -99.200 -91.000 PHE 143 1.000 73.684 60.540 128.492 -99.200 -91.000 TRP 150 1.040 69.222 47.268 121.908 -99.200 -91.000 TRP6 150 1.020 67.884 48.900 120.806 -99.200 -91.000 PHE 180 1.000 62.226 52.407 129.404 -99.200 -91.000 PHE 183 1.000 63.865 62.909 125.317 -99.200 -91.000 TYR 203 0.840 71.330 63.007 138.163 -99.200 -91.000 TYR 206 0.840 68.127 64.144 128.183 -99.200 -91.000 PHE 211 1.000 52.268 76.612 124.204 -99.200 -91.000 HIS 216 0.900 63.375 72.376 122.549 -99.200 -91.000 TYR 220 0.840 68.284 63.324 122.997 -99.200 -91.000 PHE 228 1.000 74.417 58.181 117.566 -99.200 -91.000 TYR 242 0.840 68.071 55.443 112.680 -99.200 -91.000 PHE 250 1.000 57.060 54.216 126.955 -99.200 -91.000 TYR 253 0.840 47.757 64.138 126.226 -99.200 -91.000 HIS 257 0.900 43.858 63.619 126.715 -99.200 -91.000 PHE 266 1.000 46.400 61.616 116.944 -99.200 -91.000 PHE 270 1.000 54.644 62.206 110.021 -99.200 -91.000 PHE 273 1.000 58.947 57.954 118.462 -99.200 -91.000 TRP 290 1.040 48.951 52.982 116.298 -99.200 -91.000 TRP6 290 1.020 51.286 53.292 116.139 -99.200 -91.000 PHE 291 1.000 45.181 60.310 122.238 -99.200 -91.000 PHE 292 1.000 47.156 52.088 124.580 -99.200 -91.000 TYR 297 0.840 49.193 57.657 137.412 -99.200 -91.000 PHE 323 1.000 73.061 48.885 139.944 -99.200 -91.000 PHE 327 1.000 70.154 57.025 140.024 -99.200 -91.000 TYR 338 0.840 78.312 57.153 157.208 -99.200 -91.000 PHE 349 1.000 92.369 43.032 147.291 -99.200 -91.000 TYR 390 0.840 86.489 26.622 136.746 -99.200 -91.000 PHE 398 1.000 87.289 34.034 128.448 -99.200 -91.000 HIS 407 0.900 84.907 53.593 136.666 -99.200 -91.000 PHE 409 1.000 79.711 44.985 136.263 -99.200 -91.000 TYR 412 0.840 75.200 51.435 135.018 -99.200 -91.000 TRP 417 1.040 83.069 59.186 142.214 -99.200 -91.000 TRP6 417 1.020 85.333 59.034 142.926 -99.200 -91.000 HIS 418 0.900 85.926 51.802 140.702 -99.200 -91.000 TRP 426 1.040 89.259 58.338 145.838 -99.200 -91.000 TRP6 426 1.020 89.620 60.447 144.799 -99.200 -91.000 PHE 438 1.000 76.790 50.720 150.169 -99.200 -91.000 PHE 440 1.000 81.685 49.092 153.808 -99.200 -91.000 TYR 443 0.840 80.967 49.030 147.825 -99.200 -91.000 PHE 455 1.000 81.673 39.695 131.617 -99.200 -91.000 PHE 467 1.000 89.150 39.781 151.908 -99.200 -91.000 TYR 476 0.840 92.574 36.918 150.660 -99.200 -91.000 TYR 484 0.840 95.947 43.698 140.836 -99.200 -91.000 PHE 502 1.000 95.625 44.281 113.615 -99.200 -91.000 TYR 503 0.840 90.208 39.374 118.138 -99.200 -91.000 PHE 511 1.000 70.209 53.048 118.141 -99.200 -91.000 HIS 515 0.900 81.689 52.633 112.524 -99.200 -91.000 TRP 532 1.040 93.730 42.873 119.582 -99.200 -91.000 TRP6 532 1.020 94.922 41.274 120.864 -99.200 -91.000 TYR 539 0.840 85.880 34.690 117.807 -99.200 -91.000 HIS 543 0.900 83.743 30.800 118.891 -99.200 -91.000 TRP 563 1.040 97.842 43.620 107.508 -99.200 -91.000 TRP6 563 1.020 98.175 45.592 108.784 -99.200 -91.000 TYR 569 0.840 85.131 41.485 109.712 -99.200 -91.000 TYR 571 0.840 83.131 45.004 98.850 -99.200 -91.000 TYR 584 0.840 99.421 51.131 111.829 -99.200 -91.000 PHE 597 1.000 82.284 61.135 116.235 -99.200 -91.000 HIS 617 0.900 87.061 73.131 123.782 -99.200 -91.000 PHE 627 1.000 82.223 66.179 119.499 -99.200 -91.000 PHE 643 1.000 88.539 67.466 107.945 -99.200 -91.000 TYR 650 0.840 95.087 56.015 117.081 -99.200 -91.000 PHE 656 1.000 97.610 60.717 117.383 -99.200 -91.000 TRP 668 1.040 93.643 74.877 119.378 -99.200 -91.000 TRP6 668 1.020 91.573 73.838 119.900 -99.200 -91.000 PHE 676 1.000 91.280 61.405 129.564 -99.200 -91.000 HIS 678 0.900 101.132 66.984 132.331 -99.200 -91.000 PHE 681 1.000 100.748 64.964 124.005 -99.200 -91.000 PHE 694 1.000 104.738 68.117 120.801 -99.200 -91.000 TYR 713 0.840 101.557 79.107 122.297 -99.200 -91.000 HIS 719 0.900 103.808 71.912 117.218 -99.200 -91.000