============================================================================= 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 -7.594 -79.194 40.027 -99.200 -91.000 HIS 33 0.900 3.259 -63.339 34.238 -99.200 -91.000 TYR 67 0.840 -12.055 -76.018 23.885 -99.200 -91.000 HIS 74 0.900 -10.852 -58.709 17.857 -99.200 -91.000 TYR 78 0.840 -11.242 -63.285 28.243 -99.200 -91.000 TYR 79 0.840 -14.630 -70.451 24.383 -99.200 -91.000 TYR 98 0.840 -2.943 -61.709 34.770 -99.200 -91.000 TYR 99 0.840 -5.714 -58.677 30.259 -99.200 -91.000 PHE 104 1.000 -12.536 -69.962 36.769 -99.200 -91.000 TYR 121 0.840 -13.140 -58.226 20.881 -99.200 -91.000 TYR 126 0.840 -0.318 -49.804 23.185 -99.200 -91.000 PHE 133 1.000 0.544 -37.545 40.927 -99.200 -91.000 TYR 134 0.840 3.396 -30.029 37.248 -99.200 -91.000 TRP 138 1.040 0.132 -42.171 43.066 -99.200 -91.000 TRP6 138 1.020 -0.724 -43.478 41.300 -99.200 -91.000 HIS 140 0.900 8.426 -49.858 45.959 -99.200 -91.000 PHE 149 1.000 -8.177 -50.975 41.388 -99.200 -91.000 TYR 150 0.840 -2.466 -49.485 37.502 -99.200 -91.000 TYR 158 0.840 2.981 -46.950 37.033 -99.200 -91.000 TYR 160 0.840 8.363 -43.408 38.021 -99.200 -91.000 TYR 167 0.840 17.504 -39.139 40.920 -99.200 -91.000 HIS 168 0.900 9.233 -37.938 34.342 -99.200 -91.000 TRP 173 1.040 16.977 -34.096 31.665 -99.200 -91.000 TRP6 173 1.020 18.285 -34.995 29.902 -99.200 -91.000 TYR 177 0.840 14.775 -42.917 38.716 -99.200 -91.000 PHE 199 1.000 7.781 -48.821 35.670 -99.200 -91.000 TRP 201 1.040 11.625 -44.015 34.108 -99.200 -91.000 TRP6 201 1.020 13.217 -42.562 33.079 -99.200 -91.000 HIS 204 0.900 8.810 -32.761 31.826 -99.200 -91.000 TRP 211 1.040 16.858 -29.160 20.480 -99.200 -91.000 TRP6 211 1.020 15.701 -31.143 21.064 -99.200 -91.000 PHE 223 1.000 14.446 -43.541 27.086 -99.200 -91.000 TYR 227 0.840 16.794 -53.650 27.655 -99.200 -91.000 PHE 234 1.000 12.931 -47.746 27.782 -99.200 -91.000 PHE 237 1.000 5.211 -38.473 29.715 -99.200 -91.000 PHE 238 1.000 10.404 -33.676 23.916 -99.200 -91.000 TYR 257 0.840 20.418 -41.212 17.963 -99.200 -91.000 PHE 262 1.000 16.793 -48.088 24.573 -99.200 -91.000 TYR 279 0.840 -0.455 -30.247 27.531 -99.200 -91.000 TRP 283 1.040 -2.726 -24.782 26.981 -99.200 -91.000 TRP6 283 1.020 -0.809 -25.338 28.298 -99.200 -91.000 TYR 290 0.840 4.599 -29.287 18.823 -99.200 -91.000 TRP 306 1.040 -5.466 -34.299 21.571 -99.200 -91.000 TRP6 306 1.020 -4.183 -32.458 20.858 -99.200 -91.000 TRP 322 1.040 -8.693 -29.592 15.077 -99.200 -91.000 TRP6 322 1.020 -6.613 -29.294 16.176 -99.200 -91.000 TYR 332 0.840 -0.716 -44.272 24.702 -99.200 -91.000 TRP 334 1.040 -1.929 -36.809 30.547 -99.200 -91.000 TRP6 334 1.020 0.426 -36.885 30.701 -99.200 -91.000 TRP 335 1.040 -10.478 -37.767 30.737 -99.200 -91.000 TRP6 335 1.020 -11.793 -38.921 32.339 -99.200 -91.000 PHE 337 1.000 -12.457 -37.354 37.166 -99.200 -91.000 TYR 342 0.840 -6.876 -28.679 37.618 -99.200 -91.000 HIS 346 0.900 -12.325 -28.365 45.671 -99.200 -91.000 TYR 353 0.840 -19.676 -36.676 34.234 -99.200 -91.000 PHE 366 1.000 -9.618 -42.392 27.963 -99.200 -91.000 HIS 373 0.900 -4.708 -36.921 48.074 -99.200 -91.000 TYR 382 0.840 -14.042 -51.431 39.240 -99.200 -91.000 TYR 387 0.840 -14.138 -44.568 27.578 -99.200 -91.000 TRP 389 1.040 -12.289 -55.655 28.016 -99.200 -91.000 TRP6 389 1.020 -10.223 -56.793 27.929 -99.200 -91.000 TYR 394 0.840 -17.904 -45.966 31.573 -99.200 -91.000 TRP 397 1.040 -24.541 -41.928 37.584 -99.200 -91.000 TRP6 397 1.020 -23.690 -40.936 39.558 -99.200 -91.000 TRP 400 1.040 -18.938 -43.183 41.741 -99.200 -91.000 TRP6 400 1.020 -20.730 -42.922 43.250 -99.200 -91.000 PHE 418 1.000 -15.232 -38.424 51.906 -99.200 -91.000 HIS 421 0.900 -23.364 -35.701 49.285 -99.200 -91.000 HIS 430 0.900 -6.119 -26.277 34.006 -99.200 -91.000 TYR 432 0.840 -13.094 -31.655 33.697 -99.200 -91.000 PHE 447 1.000 -34.449 -24.820 53.870 -99.200 -91.000 PHE 451 1.000 -35.068 -19.472 55.817 -99.200 -91.000 TYR 457 0.840 -39.133 -25.114 56.451 -99.200 -91.000 PHE 462 1.000 -36.166 -28.723 58.838 -99.200 -91.000 TYR 467 0.840 -31.416 -40.146 54.210 -99.200 -91.000 PHE 469 1.000 -27.346 -30.904 56.121 -99.200 -91.000 TRP 495 1.040 -10.426 -33.254 51.249 -99.200 -91.000 TRP6 495 1.020 -8.118 -33.679 51.149 -99.200 -91.000 HIS 497 0.900 -10.886 -36.008 61.271 -99.200 -91.000 PHE 499 1.000 -19.152 -36.166 53.841 -99.200 -91.000 TYR 520 0.840 -32.964 -25.176 70.043 -99.200 -91.000 PHE 521 1.000 -31.320 -17.835 65.541 -99.200 -91.000 TYR 525 0.840 -24.580 -16.203 65.896 -99.200 -91.000 HIS 527 0.900 -22.795 -27.232 68.232 -99.200 -91.000 PHE 536 1.000 -8.947 -19.771 59.945 -99.200 -91.000 TYR 537 0.840 -6.551 -26.930 64.313 -99.200 -91.000 TYR 547 0.840 2.247 -25.105 43.962 -99.200 -91.000 PHE 566 1.000 -24.611 -18.417 60.612 -99.200 -91.000 PHE 572 1.000 -35.512 -14.253 56.942 -99.200 -91.000 PHE 573 1.000 -32.078 -13.823 67.296 -99.200 -91.000 PHE 577 1.000 -36.055 -12.488 68.560 -99.200 -91.000 HIS 580 0.900 -27.445 -4.250 66.185 -99.200 -91.000 TYR 587 0.840 -12.423 -17.777 63.316 -99.200 -91.000 HIS 590 0.900 -5.191 -12.839 60.811 -99.200 -91.000 TYR 616 0.840 0.680 -13.397 63.811 -99.200 -91.000 PHE 625 1.000 -3.334 -0.373 44.073 -99.200 -91.000 PHE 638 1.000 -4.178 -2.392 64.970 -99.200 -91.000 PHE 641 1.000 -2.095 1.660 49.737 -99.200 -91.000 PHE 642 1.000 -3.427 -4.193 50.860 -99.200 -91.000