============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. PHE 7 1.000 72.400 42.801 19.654 -99.200 -91.000 HIS 13 0.900 71.187 38.490 10.334 -99.200 -91.000 PHE 24 1.000 69.194 52.953 0.120 -99.200 -91.000 PHE 38 1.000 70.206 48.536 1.737 -99.200 -91.000 PHE 40 1.000 79.416 41.830 2.922 -99.200 -91.000 TRP 49 1.040 80.062 54.592 13.491 -99.200 -91.000 TRP6 49 1.020 81.280 56.577 13.889 -99.200 -91.000 PHE 59 1.000 81.713 56.628 -2.124 -99.200 -91.000 TYR 70 0.840 79.210 41.627 -1.300 -99.200 -91.000 HIS 78 0.900 78.900 58.963 -2.486 -99.200 -91.000 HIS 81 0.900 79.726 57.259 3.735 -99.200 -91.000 TYR 83 0.840 69.348 54.797 5.172 -99.200 -91.000 HIS 87 0.900 68.151 58.358 7.404 -99.200 -91.000 PHE 92 1.000 76.432 57.332 16.642 -99.200 -91.000 TYR 95 0.840 82.198 62.329 13.624 -99.200 -91.000 PHE 128 1.000 73.871 65.484 8.803 -99.200 -91.000 PHE 148 1.000 77.481 67.593 45.147 -99.200 -91.000 TYR 153 0.840 82.895 64.002 49.234 -99.200 -91.000 TYR 191 0.840 70.210 45.807 55.624 -99.200 -91.000 PHE 210 1.000 57.673 43.076 41.480 -99.200 -91.000 TYR 219 0.840 44.652 34.769 32.610 -99.200 -91.000 HIS 222 0.900 48.634 41.288 27.096 -99.200 -91.000 PHE 226 1.000 39.587 44.822 35.547 -99.200 -91.000 HIS 250 0.900 42.844 29.497 45.807 -99.200 -91.000 HIS 258 0.900 41.040 22.053 56.477 -99.200 -91.000 TRP 259 1.040 38.326 25.797 58.646 -99.200 -91.000 TRP6 259 1.020 39.321 24.770 60.529 -99.200 -91.000 HIS 287 0.900 23.739 -9.959 78.356 -99.200 -91.000 TYR 290 0.840 21.524 -16.036 76.159 -99.200 -91.000 PHE 306 1.000 12.824 -20.381 67.572 -99.200 -91.000 HIS 312 0.900 24.320 -17.799 71.802 -99.200 -91.000 TYR 322 0.840 28.965 -1.174 69.713 -99.200 -91.000 TYR 348 0.840 48.576 36.651 47.945 -99.200 -91.000 TRP 359 1.040 62.736 47.856 48.692 -99.200 -91.000 TRP6 359 1.020 63.751 46.696 46.897 -99.200 -91.000 HIS 360 0.900 60.674 42.740 45.536 -99.200 -91.000 PHE 361 1.000 53.254 45.793 44.422 -99.200 -91.000 PHE 366 1.000 64.928 53.238 40.286 -99.200 -91.000 HIS 379 0.900 48.955 50.082 25.117 -99.200 -91.000 TRP 380 1.040 52.974 47.648 32.813 -99.200 -91.000 TRP6 380 1.020 55.031 47.030 33.801 -99.200 -91.000 PHE 386 1.000 61.209 47.766 20.618 -99.200 -91.000 PHE 388 1.000 69.880 49.819 24.261 -99.200 -91.000 HIS 392 0.900 70.699 47.315 33.235 -99.200 -91.000 TYR 399 0.840 75.019 59.186 31.413 -99.200 -91.000 TYR 423 0.840 54.371 77.128 14.412 -99.200 -91.000 PHE 442 1.000 69.767 88.339 24.332 -99.200 -91.000 TYR 444 0.840 68.566 84.026 19.852 -99.200 -91.000 PHE 467 1.000 55.476 75.711 21.128 -99.200 -91.000 TRP 474 1.040 47.931 67.218 14.800 -99.200 -91.000 TRP6 474 1.020 50.240 66.752 15.057 -99.200 -91.000 PHE 484 1.000 58.362 65.124 32.429 -99.200 -91.000 PHE 494 1.000 77.491 59.550 55.152 -99.200 -91.000 PHE 498 1.000 77.853 54.667 57.074 -99.200 -91.000 TRP 499 1.040 79.225 51.955 51.818 -99.200 -91.000 TRP6 499 1.020 79.353 54.223 52.477 -99.200 -91.000 PHE 506 1.000 72.401 50.150 51.982 -99.200 -91.000 HIS 508 0.900 63.581 52.389 55.028 -99.200 -91.000 PHE 520 1.000 63.061 52.266 46.162 -99.200 -91.000 PHE 522 1.000 69.590 54.664 52.008 -99.200 -91.000 TRP 523 1.040 71.049 53.629 43.492 -99.200 -91.000 TRP6 523 1.020 71.385 52.070 41.744 -99.200 -91.000 TYR 526 0.840 78.939 58.054 41.478 -99.200 -91.000 PHE 563 1.000 75.069 50.042 56.921 -99.200 -91.000 TRP 579 1.040 65.495 65.585 39.002 -99.200 -91.000 TRP6 579 1.020 66.744 66.801 37.397 -99.200 -91.000 TRP 584 1.040 65.205 76.252 34.078 -99.200 -91.000 TRP6 584 1.020 63.925 77.956 33.021 -99.200 -91.000 TYR 589 0.840 62.455 58.429 34.414 -99.200 -91.000 TYR 591 0.840 53.343 58.549 34.156 -99.200 -91.000 TYR 601 0.840 55.936 57.588 24.736 -99.200 -91.000 PHE 625 1.000 61.474 70.091 11.296 -99.200 -91.000 PHE 626 1.000 57.253 69.818 18.741 -99.200 -91.000 HIS 630 0.900 59.402 65.233 24.967 -99.200 -91.000 TYR 635 0.840 65.474 52.020 21.584 -99.200 -91.000 HIS 640 0.900 68.784 53.941 26.012 -99.200 -91.000 PHE 657 1.000 64.183 73.650 6.429 -99.200 -91.000 TYR 662 0.840 69.589 59.774 1.710 -99.200 -91.000