============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. HIS 6 0.900 60.527 25.702 26.520 -99.200 -91.000 TYR 10 0.840 50.005 18.834 16.667 -99.200 -91.000 HIS 14 0.900 57.054 22.826 30.436 -99.200 -91.000 TYR 21 0.840 61.051 28.115 16.327 -99.200 -91.000 TRP 28 1.040 59.339 26.336 20.132 -99.200 -91.000 TRP6 28 1.020 61.545 25.505 20.339 -99.200 -91.000 PHE 29 1.000 53.889 21.690 16.109 -99.200 -91.000 HIS 40 0.900 51.929 15.033 20.087 -99.200 -91.000 HIS 44 0.900 53.503 21.550 12.299 -99.200 -91.000 HIS 56 0.900 65.193 25.124 24.516 -99.200 -91.000 TYR 69 0.840 79.844 19.804 9.139 -99.200 -91.000 PHE 77 1.000 59.436 14.491 6.384 -99.200 -91.000 PHE 81 1.000 73.362 11.956 13.185 -99.200 -91.000 TRP 99 1.040 71.812 7.643 5.465 -99.200 -91.000 TRP6 99 1.020 69.451 7.617 5.333 -99.200 -91.000 PHE 108 1.000 62.947 15.332 14.115 -99.200 -91.000 TRP 111 1.040 70.648 7.922 19.002 -99.200 -91.000 TRP6 111 1.020 71.934 8.839 17.235 -99.200 -91.000 TRP 139 1.040 46.926 26.217 14.324 -99.200 -91.000 TRP6 139 1.020 48.405 24.579 15.171 -99.200 -91.000 HIS 153 0.900 25.409 17.274 33.326 -99.200 -91.000 TYR 158 0.840 36.208 16.111 33.972 -99.200 -91.000 TYR 162 0.840 46.215 21.628 28.762 -99.200 -91.000 TYR 164 0.840 38.483 19.426 36.619 -99.200 -91.000 PHE 168 1.000 34.099 21.061 37.027 -99.200 -91.000 TYR 178 0.840 21.553 34.081 38.560 -99.200 -91.000 TRP 195 1.040 25.229 58.882 59.810 -99.200 -91.000 TRP6 195 1.020 26.803 57.931 58.338 -99.200 -91.000 TYR 206 0.840 24.331 50.292 64.010 -99.200 -91.000 PHE 207 1.000 22.549 49.900 55.546 -99.200 -91.000 TYR 226 0.840 22.627 63.096 51.678 -99.200 -91.000 TRP 234 1.040 30.459 60.838 51.676 -99.200 -91.000 TRP6 234 1.020 29.583 58.822 52.548 -99.200 -91.000 HIS 239 0.900 34.781 46.305 53.432 -99.200 -91.000 TYR 247 0.840 22.082 40.793 70.349 -99.200 -91.000 HIS 267 0.900 14.729 60.595 57.185 -99.200 -91.000 PHE 269 1.000 23.092 58.588 53.973 -99.200 -91.000 PHE 273 1.000 23.084 44.770 49.175 -99.200 -91.000 TRP 275 1.040 29.944 40.206 41.195 -99.200 -91.000 TRP6 275 1.020 31.547 40.207 39.453 -99.200 -91.000 PHE 280 1.000 31.964 34.101 40.943 -99.200 -91.000 PHE 290 1.000 43.628 19.440 37.877 -99.200 -91.000 TYR 300 0.840 47.300 8.149 44.070 -99.200 -91.000 TYR 302 0.840 46.794 15.342 35.511 -99.200 -91.000 HIS 303 0.900 47.534 10.415 35.543 -99.200 -91.000 HIS 308 0.900 43.174 10.173 33.847 -99.200 -91.000 PHE 323 1.000 47.421 6.088 65.031 -99.200 -91.000 HIS 333 0.900 38.342 0.280 65.220 -99.200 -91.000 TYR 337 0.840 40.092 1.976 58.896 -99.200 -91.000 TYR 367 0.840 49.510 16.713 67.487 -99.200 -91.000 HIS 368 0.900 48.932 12.233 64.958 -99.200 -91.000 HIS 395 0.900 44.882 28.084 70.467 -99.200 -91.000 PHE 418 1.000 43.202 33.146 69.900 -99.200 -91.000 HIS 422 0.900 42.923 40.763 60.764 -99.200 -91.000 TYR 455 0.840 50.755 49.506 56.733 -99.200 -91.000 PHE 490 1.000 50.498 26.366 51.664 -99.200 -91.000 HIS 523 0.900 28.037 11.226 50.551 -99.200 -91.000 PHE 545 1.000 33.242 13.400 50.687 -99.200 -91.000 TYR 562 0.840 31.240 9.323 70.897 -99.200 -91.000 HIS 565 0.900 16.577 9.828 73.951 -99.200 -91.000 PHE 571 1.000 13.083 10.560 59.074 -99.200 -91.000 PHE 576 1.000 19.068 12.266 54.929 -99.200 -91.000 TYR 577 0.840 24.209 9.981 57.767 -99.200 -91.000 PHE 595 1.000 13.962 20.291 80.056 -99.200 -91.000 PHE 597 1.000 8.928 20.412 77.225 -99.200 -91.000 TRP 599 1.040 10.331 15.620 76.438 -99.200 -91.000 TRP6 599 1.020 10.721 16.980 74.538 -99.200 -91.000 PHE 607 1.000 6.204 18.283 71.324 -99.200 -91.000 PHE 608 1.000 5.067 18.337 62.085 -99.200 -91.000 TYR 609 0.840 1.654 22.488 69.113 -99.200 -91.000 TYR 624 0.840 5.825 33.037 51.157 -99.200 -91.000 TYR 656 0.840 10.095 30.615 53.888 -99.200 -91.000 TYR 662 0.840 5.332 37.851 63.936 -99.200 -91.000 TYR 666 0.840 4.339 36.466 69.641 -99.200 -91.000 PHE 669 1.000 4.626 44.600 72.017 -99.200 -91.000 HIS 674 0.900 15.538 40.371 81.509 -99.200 -91.000 TYR 678 0.840 11.335 35.122 75.720 -99.200 -91.000 PHE 689 1.000 21.047 27.042 64.760 -99.200 -91.000 PHE 696 1.000 16.089 20.672 75.800 -99.200 -91.000 HIS 707 0.900 5.835 24.663 51.034 -99.200 -91.000 PHE 712 1.000 13.187 23.627 58.141 -99.200 -91.000 TYR 728 0.840 20.519 16.589 77.091 -99.200 -91.000 TRP 745 1.040 9.606 18.300 55.316 -99.200 -91.000 TRP6 745 1.020 9.516 18.599 57.656 -99.200 -91.000 HIS 747 0.900 9.679 8.165 52.838 -99.200 -91.000 TYR 751 0.840 10.686 7.232 63.210 -99.200 -91.000 TYR 752 0.840 9.162 13.272 64.282 -99.200 -91.000 PHE 773 1.000 0.445 13.029 57.645 -99.200 -91.000