============================================================================= 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 -11.561 122.002 123.564 -99.200 -91.000 PHE 7 1.000 -11.495 116.134 121.801 -99.200 -91.000 PHE 21 1.000 -6.190 105.843 120.712 -99.200 -91.000 TYR 25 0.840 4.932 105.854 122.190 -99.200 -91.000 HIS 26 0.900 5.312 103.355 116.668 -99.200 -91.000 TYR 34 0.840 13.756 116.556 111.545 -99.200 -91.000 TYR 46 0.840 22.969 129.720 113.092 -99.200 -91.000 HIS 50 0.900 21.338 133.763 115.255 -99.200 -91.000 TYR 54 0.840 7.330 131.129 112.424 -99.200 -91.000 TYR 59 0.840 -0.513 137.979 118.336 -99.200 -91.000 TYR 60 0.840 6.864 137.601 121.458 -99.200 -91.000 PHE 67 1.000 -2.944 125.462 121.660 -99.200 -91.000 PHE 95 1.000 -9.915 110.965 120.815 -99.200 -91.000 TRP 106 1.040 -0.717 120.827 115.342 -99.200 -91.000 TRP6 106 1.020 -2.584 122.296 115.490 -99.200 -91.000 TYR 107 0.840 3.740 123.773 122.354 -99.200 -91.000 TYR 117 0.840 9.908 131.265 107.958 -99.200 -91.000 TYR 120 0.840 11.537 135.785 105.542 -99.200 -91.000 TRP 131 1.040 4.720 126.445 97.627 -99.200 -91.000 TRP6 131 1.020 5.277 126.492 95.342 -99.200 -91.000 PHE 134 1.000 4.430 133.483 110.583 -99.200 -91.000 PHE 143 1.000 -8.046 137.597 102.974 -99.200 -91.000 TRP 150 1.040 -20.626 133.252 110.833 -99.200 -91.000 TRP6 150 1.020 -18.913 132.182 112.075 -99.200 -91.000 PHE 180 1.000 -15.629 125.619 103.806 -99.200 -91.000 PHE 183 1.000 -4.881 128.103 106.671 -99.200 -91.000 TYR 203 0.840 -6.324 134.397 93.469 -99.200 -91.000 TYR 206 0.840 -4.152 132.097 103.465 -99.200 -91.000 PHE 211 1.000 8.919 116.919 107.406 -99.200 -91.000 HIS 216 0.900 4.728 128.070 108.730 -99.200 -91.000 TYR 220 0.840 -4.654 132.924 108.620 -99.200 -91.000 PHE 228 1.000 -9.242 139.023 114.299 -99.200 -91.000 TYR 242 0.840 -11.693 133.109 119.819 -99.200 -91.000 PHE 250 1.000 -13.620 121.019 106.361 -99.200 -91.000 TYR 253 0.840 -3.440 112.000 106.976 -99.200 -91.000 HIS 257 0.900 -3.932 108.083 106.814 -99.200 -91.000 PHE 266 1.000 -5.046 111.342 116.463 -99.200 -91.000 PHE 270 1.000 -4.222 120.238 122.375 -99.200 -91.000 PHE 273 1.000 -9.231 123.656 114.293 -99.200 -91.000 TRP 290 1.040 -13.866 113.729 117.710 -99.200 -91.000 TRP6 290 1.020 -13.750 116.100 117.716 -99.200 -91.000 PHE 291 1.000 -6.896 109.472 111.543 -99.200 -91.000 PHE 292 1.000 -15.324 111.108 109.763 -99.200 -91.000 TYR 297 0.840 -10.940 112.379 96.445 -99.200 -91.000 PHE 323 1.000 -20.483 135.768 93.004 -99.200 -91.000 PHE 327 1.000 -12.685 132.812 92.736 -99.200 -91.000 TYR 338 0.840 -13.660 139.111 75.027 -99.200 -91.000 PHE 349 1.000 -26.750 154.924 84.541 -99.200 -91.000 TYR 390 0.840 -42.363 144.755 94.847 -99.200 -91.000 PHE 398 1.000 -35.192 151.454 104.579 -99.200 -91.000 HIS 407 0.900 -15.714 147.881 95.110 -99.200 -91.000 PHE 409 1.000 -24.399 142.239 96.761 -99.200 -91.000 TYR 412 0.840 -17.755 138.194 97.394 -99.200 -91.000 TRP 417 1.040 -10.508 145.402 89.606 -99.200 -91.000 TRP6 417 1.020 -10.307 147.743 89.329 -99.200 -91.000 HIS 418 0.900 -18.007 148.770 90.894 -99.200 -91.000 TRP 426 1.040 -12.049 152.230 85.593 -99.200 -91.000 TRP6 426 1.020 -10.406 153.040 87.080 -99.200 -91.000 PHE 438 1.000 -19.453 138.543 82.448 -99.200 -91.000 PHE 440 1.000 -21.177 143.227 78.610 -99.200 -91.000 TYR 443 0.840 -21.165 142.891 84.707 -99.200 -91.000 PHE 455 1.000 -29.302 143.870 101.375 -99.200 -91.000 PHE 467 1.000 -29.857 150.373 79.923 -99.200 -91.000 TYR 476 0.840 -30.653 154.672 81.232 -99.200 -91.000 TYR 484 0.840 -23.132 162.807 91.326 -99.200 -91.000 PHE 502 1.000 -23.609 160.055 117.731 -99.200 -91.000 TYR 503 0.840 -28.597 154.623 113.756 -99.200 -91.000 PHE 511 1.000 -14.185 134.629 114.345 -99.200 -91.000 HIS 515 0.900 -15.184 146.125 118.840 -99.200 -91.000 TRP 532 1.040 -25.265 157.994 112.020 -99.200 -91.000 TRP6 532 1.020 -27.246 158.649 110.877 -99.200 -91.000 TYR 539 0.840 -33.530 149.641 115.017 -99.200 -91.000 HIS 543 0.900 -37.128 147.537 114.289 -99.200 -91.000 TRP 563 1.040 -23.742 162.790 123.419 -99.200 -91.000 TRP6 563 1.020 -22.002 162.882 121.800 -99.200 -91.000 TYR 569 0.840 -25.833 149.848 122.817 -99.200 -91.000 TYR 571 0.840 -21.892 148.426 133.239 -99.200 -91.000 TYR 584 0.840 -16.496 164.308 118.768 -99.200 -91.000 PHE 597 1.000 -6.125 147.146 114.665 -99.200 -91.000 HIS 617 0.900 4.983 151.387 105.804 -99.200 -91.000 PHE 627 1.000 -1.734 146.550 111.124 -99.200 -91.000 PHE 643 1.000 0.542 153.519 121.769 -99.200 -91.000 TYR 650 0.840 -11.704 159.718 113.303 -99.200 -91.000 PHE 656 1.000 -7.369 162.329 112.607 -99.200 -91.000 TRP 668 1.040 6.881 158.091 109.912 -99.200 -91.000 TRP6 668 1.020 5.749 156.018 109.682 -99.200 -91.000 PHE 676 1.000 -6.893 154.979 100.429 -99.200 -91.000 HIS 678 0.900 -1.352 165.003 97.325 -99.200 -91.000 PHE 681 1.000 -3.963 164.804 105.222 -99.200 -91.000 PHE 694 1.000 -0.148 169.230 107.937 -99.200 -91.000 TYR 713 0.840 11.620 166.067 106.010 -99.200 -91.000 HIS 719 0.900 4.091 168.528 111.453 -99.200 -91.000