============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 99 rings ring int. center anis. iso. TYR 22 0.840 23.953 42.844 4.126 -99.200 -91.000 HIS 33 0.900 12.143 27.228 -0.822 -99.200 -91.000 TYR 58 0.840 28.021 39.282 -11.556 -99.200 -91.000 HIS 65 0.900 26.041 21.606 -17.575 -99.200 -91.000 TYR 69 0.840 26.820 26.416 -7.148 -99.200 -91.000 TYR 70 0.840 30.462 33.490 -11.356 -99.200 -91.000 TYR 89 0.840 18.374 25.198 -0.667 -99.200 -91.000 TYR 90 0.840 21.029 22.111 -5.065 -99.200 -91.000 PHE 95 1.000 28.233 33.314 1.137 -99.200 -91.000 TYR 112 0.840 28.469 21.279 -14.530 -99.200 -91.000 TYR 117 0.840 15.417 13.215 -11.746 -99.200 -91.000 PHE 124 1.000 14.453 1.309 6.069 -99.200 -91.000 TYR 125 0.840 11.647 -6.326 2.508 -99.200 -91.000 TRP 129 1.040 15.001 5.923 8.288 -99.200 -91.000 TRP6 129 1.020 15.853 7.166 6.483 -99.200 -91.000 HIS 131 0.900 6.751 13.960 10.969 -99.200 -91.000 PHE 140 1.000 23.505 14.749 6.389 -99.200 -91.000 TYR 141 0.840 17.768 13.112 2.492 -99.200 -91.000 TYR 148 0.840 12.172 10.610 2.054 -99.200 -91.000 TYR 150 0.840 6.635 7.190 3.195 -99.200 -91.000 TYR 157 0.840 -2.670 3.099 6.209 -99.200 -91.000 HIS 158 0.900 5.623 1.588 -0.412 -99.200 -91.000 TRP 163 1.040 -2.066 -1.956 -3.012 -99.200 -91.000 TRP6 163 1.020 -3.488 -1.139 -4.717 -99.200 -91.000 TYR 167 0.840 0.110 7.016 4.128 -99.200 -91.000 PHE 189 1.000 7.306 12.646 0.801 -99.200 -91.000 TRP 191 1.040 3.404 7.887 -0.668 -99.200 -91.000 TRP6 191 1.020 1.786 6.475 -1.621 -99.200 -91.000 HIS 194 0.900 6.138 -3.720 -2.698 -99.200 -91.000 TRP 201 1.040 -2.243 -7.255 -13.907 -99.200 -91.000 TRP6 201 1.020 -0.996 -5.320 -13.372 -99.200 -91.000 PHE 213 1.000 0.512 7.037 -7.642 -99.200 -91.000 TYR 216 0.840 -1.726 17.309 -7.394 -99.200 -91.000 PHE 223 1.000 2.211 11.419 -7.149 -99.200 -91.000 PHE 226 1.000 9.613 1.867 -5.082 -99.200 -91.000 PHE 227 1.000 4.345 -2.802 -10.767 -99.200 -91.000 TYR 246 0.840 -5.699 5.025 -16.555 -99.200 -91.000 PHE 251 1.000 -1.791 11.892 -10.249 -99.200 -91.000 TYR 267 0.840 15.046 -6.252 -7.249 -99.200 -91.000 TRP 271 1.040 16.907 -11.773 -7.855 -99.200 -91.000 TRP6 271 1.020 15.182 -11.150 -6.395 -99.200 -91.000 TYR 278 0.840 9.824 -7.358 -15.908 -99.200 -91.000 TRP 293 1.040 20.224 -2.567 -13.330 -99.200 -91.000 TRP6 293 1.020 18.956 -4.453 -14.079 -99.200 -91.000 TRP 309 1.040 22.956 -7.539 -19.698 -99.200 -91.000 TRP6 309 1.020 20.881 -7.666 -18.592 -99.200 -91.000 TYR 319 0.840 15.751 7.653 -10.203 -99.200 -91.000 TRP 321 1.040 16.794 0.290 -4.217 -99.200 -91.000 TRP6 321 1.020 14.448 0.356 -4.100 -99.200 -91.000 TRP 322 1.040 25.445 1.130 -4.267 -99.200 -91.000 TRP6 322 1.020 26.745 2.213 -2.644 -99.200 -91.000 PHE 324 1.000 27.572 0.790 2.330 -99.200 -91.000 TYR 329 0.840 21.746 -7.682 2.993 -99.200 -91.000 HIS 333 0.900 27.196 -8.109 11.037 -99.200 -91.000 TYR 340 0.840 34.668 -0.034 -0.657 -99.200 -91.000 PHE 352 1.000 24.535 5.783 -6.829 -99.200 -91.000 HIS 358 0.900 19.927 0.827 13.417 -99.200 -91.000 TYR 367 0.840 29.309 14.953 4.076 -99.200 -91.000 TYR 372 0.840 29.301 7.704 -7.349 -99.200 -91.000 TRP 374 1.040 27.546 18.771 -7.324 -99.200 -91.000 TRP6 374 1.020 25.523 20.013 -7.413 -99.200 -91.000 TYR 379 0.840 33.049 9.038 -3.431 -99.200 -91.000 TRP 382 1.040 39.751 5.181 2.645 -99.200 -91.000 TRP6 382 1.020 38.843 4.204 4.604 -99.200 -91.000 TRP 385 1.040 34.071 6.503 6.762 -99.200 -91.000 TRP6 385 1.020 35.884 6.434 8.261 -99.200 -91.000 PHE 403 1.000 30.536 1.941 17.047 -99.200 -91.000 HIS 405 0.900 38.737 -1.023 14.038 -99.200 -91.000 HIS 414 0.900 20.587 -10.141 -0.478 -99.200 -91.000 TYR 416 0.840 27.802 -4.956 -1.014 -99.200 -91.000 PHE 430 1.000 49.817 -11.594 18.682 -99.200 -91.000 PHE 434 1.000 50.195 -16.922 20.942 -99.200 -91.000 TYR 440 0.840 54.471 -11.630 20.645 -99.200 -91.000 PHE 445 1.000 51.515 -7.866 23.463 -99.200 -91.000 TYR 450 0.840 46.771 3.864 19.181 -99.200 -91.000 PHE 452 1.000 42.802 -5.498 21.284 -99.200 -91.000 TRP 476 1.040 25.513 -3.040 16.530 -99.200 -91.000 TRP6 476 1.020 23.226 -2.474 16.458 -99.200 -91.000 HIS 478 0.900 26.313 -0.114 26.587 -99.200 -91.000 PHE 480 1.000 34.505 -0.263 18.922 -99.200 -91.000 TYR 499 0.840 48.658 -10.902 35.083 -99.200 -91.000 PHE 500 1.000 46.795 -18.471 30.859 -99.200 -91.000 TYR 504 0.840 40.163 -19.913 31.304 -99.200 -91.000 HIS 506 0.900 38.420 -8.787 33.475 -99.200 -91.000 PHE 514 1.000 24.157 -16.220 25.690 -99.200 -91.000 TYR 515 0.840 22.129 -8.700 29.899 -99.200 -91.000 TYR 525 0.840 12.584 -10.723 9.651 -99.200 -91.000 PHE 544 1.000 40.037 -17.654 25.884 -99.200 -91.000 PHE 550 1.000 51.091 -22.178 22.120 -99.200 -91.000 PHE 551 1.000 47.402 -22.445 32.473 -99.200 -91.000 PHE 555 1.000 51.710 -23.489 33.880 -99.200 -91.000 HIS 558 0.900 42.866 -31.990 32.048 -99.200 -91.000 TYR 565 0.840 27.909 -18.187 28.929 -99.200 -91.000 HIS 567 0.900 20.567 -23.287 26.626 -99.200 -91.000 TYR 592 0.840 14.656 -22.990 29.457 -99.200 -91.000 PHE 601 1.000 18.600 -35.539 9.978 -99.200 -91.000 PHE 614 1.000 19.327 -33.817 30.706 -99.200 -91.000 PHE 617 1.000 17.211 -37.584 15.126 -99.200 -91.000 PHE 619 1.000 18.917 -31.764 16.256 -99.200 -91.000