============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TRP 9 1.040 30.161 -8.901 72.306 -99.200 -91.000 TRP6 9 1.020 30.286 -9.946 70.188 -99.200 -91.000 PHE 21 1.000 32.693 -11.399 83.306 -99.200 -91.000 TRP 23 1.040 29.136 -16.519 73.957 -99.200 -91.000 TRP6 23 1.020 29.464 -14.493 72.777 -99.200 -91.000 PHE 64 1.000 22.918 4.706 70.260 -99.200 -91.000 TYR 66 0.840 24.609 9.095 61.422 -99.200 -91.000 TYR 73 0.840 33.911 7.406 68.129 -99.200 -91.000 TYR 83 0.840 16.130 -8.980 64.280 -99.200 -91.000 HIS 92 0.900 13.047 -7.227 56.237 -99.200 -91.000 TYR 93 0.840 14.329 -3.449 63.807 -99.200 -91.000 TYR 94 0.840 8.269 -5.122 58.425 -99.200 -91.000 PHE 105 1.000 -4.576 8.013 70.331 -99.200 -91.000 HIS 117 0.900 9.354 8.516 71.997 -99.200 -91.000 TRP 126 1.040 15.142 10.612 68.569 -99.200 -91.000 TRP6 126 1.020 13.770 11.916 70.007 -99.200 -91.000 PHE 136 1.000 1.582 15.683 61.607 -99.200 -91.000 TRP 139 1.040 13.668 21.796 65.405 -99.200 -91.000 TRP6 139 1.020 15.123 20.636 63.951 -99.200 -91.000 PHE 153 1.000 3.280 16.347 68.157 -99.200 -91.000 PHE 154 1.000 4.611 12.576 71.115 -99.200 -91.000 PHE 167 1.000 16.417 18.856 75.425 -99.200 -91.000 PHE 184 1.000 20.310 4.368 75.042 -99.200 -91.000 TYR 190 0.840 7.416 2.517 82.226 -99.200 -91.000 PHE 191 1.000 17.612 0.884 77.323 -99.200 -91.000 TYR 193 0.840 13.432 -2.980 69.895 -99.200 -91.000 PHE 197 1.000 3.297 -4.350 74.681 -99.200 -91.000 PHE 209 1.000 5.946 6.817 68.553 -99.200 -91.000 PHE 216 1.000 2.443 -10.685 67.042 -99.200 -91.000 TYR 228 0.840 -1.928 -3.823 74.242 -99.200 -91.000 PHE 243 1.000 4.561 -7.929 60.995 -99.200 -91.000 HIS 247 0.900 5.756 -1.121 57.125 -99.200 -91.000 HIS 254 0.900 18.821 -3.795 67.218 -99.200 -91.000 TRP 269 1.040 31.141 -15.758 59.618 -99.200 -91.000 TRP6 269 1.020 28.862 -15.191 59.947 -99.200 -91.000 PHE 279 1.000 26.740 -22.824 74.014 -99.200 -91.000 PHE 287 1.000 25.229 -18.336 76.895 -99.200 -91.000 PHE 290 1.000 20.840 -15.318 68.773 -99.200 -91.000 PHE 301 1.000 25.056 -11.497 70.396 -99.200 -91.000 PHE 308 1.000 24.919 -13.665 65.760 -99.200 -91.000 TYR 320 0.840 23.591 -3.095 58.339 -99.200 -91.000 TYR 325 0.840 17.455 4.399 60.116 -99.200 -91.000 PHE 326 1.000 24.612 7.594 55.795 -99.200 -91.000 TRP 348 1.040 27.392 14.150 36.721 -99.200 -91.000 TRP6 348 1.020 25.214 14.132 35.798 -99.200 -91.000 TRP 362 1.040 26.804 21.412 34.293 -99.200 -91.000 TRP6 362 1.020 26.161 19.136 34.453 -99.200 -91.000 TYR 399 0.840 31.373 0.808 34.370 -99.200 -91.000 TYR 401 0.840 23.970 -7.164 35.435 -99.200 -91.000 TYR 416 0.840 25.664 7.922 21.688 -99.200 -91.000 TYR 436 0.840 27.761 2.163 22.392 -99.200 -91.000 TRP 451 1.040 35.649 -13.424 16.150 -99.200 -91.000 TRP6 451 1.020 36.000 -11.806 17.840 -99.200 -91.000 HIS 461 0.900 39.911 -6.145 26.351 -99.200 -91.000 TRP 470 1.040 35.087 -7.725 30.484 -99.200 -91.000 TRP6 470 1.020 37.392 -8.269 30.614 -99.200 -91.000 PHE 478 1.000 31.512 -18.003 29.677 -99.200 -91.000 PHE 486 1.000 35.894 -13.907 31.827 -99.200 -91.000 TYR 489 0.840 38.476 -15.788 27.308 -99.200 -91.000 PHE 490 1.000 41.967 -11.104 23.677 -99.200 -91.000 TYR 526 0.840 48.000 2.691 25.960 -99.200 -91.000 TYR 527 0.840 38.392 4.655 31.818 -99.200 -91.000 TYR 529 0.840 33.325 4.072 23.959 -99.200 -91.000 PHE 533 1.000 42.138 4.452 16.771 -99.200 -91.000 PHE 545 1.000 38.392 -6.877 21.515 -99.200 -91.000 TRP 563 1.040 46.922 10.170 21.335 -99.200 -91.000 TRP6 563 1.020 45.392 8.812 20.129 -99.200 -91.000 PHE 572 1.000 44.295 2.829 12.676 -99.200 -91.000 HIS 591 0.900 27.042 -4.617 13.484 -99.200 -91.000 HIS 598 0.900 28.492 5.088 27.415 -99.200 -91.000 HIS 616 0.900 17.857 25.756 33.240 -99.200 -91.000 PHE 621 1.000 25.584 25.891 30.551 -99.200 -91.000 PHE 632 1.000 30.555 23.291 30.840 -99.200 -91.000 PHE 635 1.000 25.521 16.866 25.892 -99.200 -91.000 PHE 644 1.000 26.746 14.282 30.447 -99.200 -91.000 HIS 655 0.900 10.787 7.530 23.331 -99.200 -91.000 TYR 660 0.840 18.650 -4.431 36.107 -99.200 -91.000 TYR 663 0.840 18.999 2.273 28.379 -99.200 -91.000 TYR 668 0.840 24.724 -5.596 27.554 -99.200 -91.000 PHE 689 1.000 23.728 -8.173 54.262 -99.200 -91.000