============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 11 1.000 34.378 -6.622 24.412 -99.200 -91.000 PHE 20 1.000 33.546 -21.603 31.421 -99.200 -91.000 HIS 32 0.900 43.356 -17.567 21.304 -99.200 -91.000 PHE 34 1.000 37.365 -11.060 24.663 -99.200 -91.000 TYR 54 0.840 34.823 -18.703 27.621 -99.200 -91.000 PHE 58 1.000 38.196 -24.595 14.137 -99.200 -91.000 TYR 69 0.840 26.564 -3.265 32.337 -99.200 -91.000 TRP 77 1.040 33.779 0.023 28.390 -99.200 -91.000 TRP6 77 1.020 32.135 -0.095 26.698 -99.200 -91.000 TYR 107 0.840 13.810 -8.052 22.004 -99.200 -91.000 TYR 113 0.840 26.132 -24.349 15.134 -99.200 -91.000 TYR 119 0.840 35.320 -23.296 9.529 -99.200 -91.000 TRP 120 1.040 27.355 -21.429 9.541 -99.200 -91.000 TRP6 120 1.020 25.190 -21.010 8.704 -99.200 -91.000 HIS 123 0.900 27.527 -28.237 11.060 -99.200 -91.000 TRP 129 1.040 21.102 -24.055 13.817 -99.200 -91.000 TRP6 129 1.020 18.794 -24.236 13.373 -99.200 -91.000 TRP 153 1.040 22.595 -10.148 29.581 -99.200 -91.000 TRP6 153 1.020 22.065 -9.691 27.329 -99.200 -91.000 PHE 162 1.000 8.389 -18.953 16.520 -99.200 -91.000 PHE 163 1.000 15.418 -23.011 9.434 -99.200 -91.000 HIS 171 0.900 13.263 -30.762 1.094 -99.200 -91.000 PHE 175 1.000 16.827 -19.179 11.719 -99.200 -91.000 TYR 192 0.840 17.496 -10.633 15.460 -99.200 -91.000 PHE 204 1.000 18.379 -19.705 1.787 -99.200 -91.000 PHE 208 1.000 13.672 -15.646 12.733 -99.200 -91.000 TYR 209 0.840 8.194 -10.365 9.352 -99.200 -91.000 TRP 217 1.040 11.147 -14.432 16.597 -99.200 -91.000 TRP6 217 1.020 12.314 -12.486 16.062 -99.200 -91.000 PHE 219 1.000 12.967 -17.794 8.557 -99.200 -91.000 PHE 226 1.000 20.227 -20.603 -3.615 -99.200 -91.000 TRP 236 1.040 17.462 5.526 2.416 -99.200 -91.000 TRP6 236 1.020 18.875 6.953 3.653 -99.200 -91.000 TYR 248 0.840 36.576 -16.980 -1.987 -99.200 -91.000 TYR 254 0.840 19.891 -9.082 -2.841 -99.200 -91.000 TRP 263 1.040 14.574 -10.489 0.054 -99.200 -91.000 TRP6 263 1.020 16.649 -10.542 1.161 -99.200 -91.000 TRP 274 1.040 31.048 -0.087 -0.041 -99.200 -91.000 TRP6 274 1.020 28.768 0.336 0.351 -99.200 -91.000 PHE 289 1.000 23.885 -0.622 4.887 -99.200 -91.000 PHE 302 1.000 29.647 -1.453 3.882 -99.200 -91.000 HIS 304 0.900 34.073 -5.659 3.367 -99.200 -91.000 PHE 308 1.000 44.882 -2.125 0.373 -99.200 -91.000 TRP 312 1.040 38.371 -16.337 5.544 -99.200 -91.000 TRP6 312 1.020 39.472 -18.124 4.494 -99.200 -91.000 TRP 320 1.040 33.425 2.561 2.422 -99.200 -91.000 TRP6 320 1.020 34.184 3.511 0.414 -99.200 -91.000 TYR 328 0.840 34.204 11.652 2.111 -99.200 -91.000 TYR 342 0.840 33.316 -10.785 11.139 -99.200 -91.000 TYR 347 0.840 25.656 10.554 15.362 -99.200 -91.000 TYR 353 0.840 31.280 6.835 21.256 -99.200 -91.000 HIS 356 0.900 38.843 -1.714 14.559 -99.200 -91.000 TYR 364 0.840 40.637 -13.011 14.964 -99.200 -91.000 PHE 368 1.000 34.352 2.588 22.942 -99.200 -91.000 TRP 385 1.040 27.695 14.973 0.143 -99.200 -91.000 TRP6 385 1.020 27.213 12.860 1.006 -99.200 -91.000 TRP 388 1.040 28.611 22.188 -3.290 -99.200 -91.000 TRP6 388 1.020 28.786 24.387 -4.147 -99.200 -91.000 HIS 391 0.900 24.432 26.927 -6.218 -99.200 -91.000 PHE 413 1.000 27.694 21.097 -10.065 -99.200 -91.000 HIS 416 0.900 35.452 28.676 -10.603 -99.200 -91.000 TRP 423 1.040 36.192 19.730 -13.461 -99.200 -91.000 TRP6 423 1.020 35.404 19.249 -15.609 -99.200 -91.000 TYR 427 0.840 26.658 17.119 -4.670 -99.200 -91.000 PHE 446 1.000 38.973 19.161 -20.477 -99.200 -91.000 TRP 455 1.040 33.520 12.037 -12.169 -99.200 -91.000 TRP6 455 1.020 31.448 13.127 -12.511 -99.200 -91.000 TYR 466 0.840 30.641 8.385 -9.630 -99.200 -91.000 HIS 467 0.900 28.236 -2.115 -10.382 -99.200 -91.000 PHE 468 1.000 25.336 6.089 -10.225 -99.200 -91.000 HIS 471 0.900 22.481 -2.386 -12.917 -99.200 -91.000 PHE 473 1.000 25.082 7.004 -18.032 -99.200 -91.000 HIS 482 0.900 36.726 26.762 -26.962 -99.200 -91.000 TYR 509 0.840 34.241 18.086 -31.221 -99.200 -91.000 HIS 513 0.900 31.560 23.286 -38.753 -99.200 -91.000 TRP 515 1.040 25.419 18.251 -32.143 -99.200 -91.000 TRP6 515 1.020 27.105 19.057 -30.693 -99.200 -91.000 TYR 519 0.840 22.497 7.115 -29.922 -99.200 -91.000 TRP 530 1.040 29.269 20.614 -34.089 -99.200 -91.000 TRP6 530 1.020 31.314 21.749 -34.374 -99.200 -91.000 TYR 536 0.840 25.863 23.943 -29.718 -99.200 -91.000 HIS 537 0.900 21.980 21.250 -20.584 -99.200 -91.000 TYR 550 0.840 17.168 13.907 -24.140 -99.200 -91.000 HIS 574 0.900 37.312 5.915 -19.111 -99.200 -91.000 PHE 575 1.000 29.973 8.375 -16.220 -99.200 -91.000 TYR 576 0.840 34.225 9.489 -23.767 -99.200 -91.000 TYR 580 0.840 38.372 9.141 -27.104 -99.200 -91.000 TYR 599 0.840 20.950 14.843 -11.922 -99.200 -91.000 PHE 612 1.000 18.238 24.537 -23.540 -99.200 -91.000 HIS 623 0.900 27.020 30.401 -5.740 -99.200 -91.000