============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. HIS 26 0.900 -69.866 -55.869 -68.755 -99.200 -91.000 PHE 32 1.000 -74.923 -64.121 -62.462 -99.200 -91.000 PHE 34 1.000 -63.012 -66.133 -63.458 -99.200 -91.000 TYR 44 0.840 -76.828 -68.256 -74.666 -99.200 -91.000 PHE 50 1.000 -76.680 -52.327 -74.916 -99.200 -91.000 PHE 53 1.000 -76.229 -62.245 -68.096 -99.200 -91.000 TYR 57 0.840 -73.016 -69.478 -64.520 -99.200 -91.000 HIS 61 0.900 -80.140 -60.385 -67.834 -99.200 -91.000 PHE 62 1.000 -86.988 -66.571 -69.588 -99.200 -91.000 TYR 70 0.840 -80.800 -63.439 -73.097 -99.200 -91.000 HIS 72 0.900 -74.330 -68.702 -78.431 -99.200 -91.000 TYR 88 0.840 -81.794 -71.858 -74.419 -99.200 -91.000 HIS 123 0.900 -28.752 -44.697 -86.507 -99.200 -91.000 PHE 125 1.000 -25.473 -54.386 -85.901 -99.200 -91.000 TRP 141 1.040 -39.010 -47.649 -65.179 -99.200 -91.000 TRP6 141 1.020 -40.380 -49.407 -65.980 -99.200 -91.000 TRP 153 1.040 -41.518 -44.278 -76.065 -99.200 -91.000 TRP6 153 1.020 -41.634 -46.277 -77.331 -99.200 -91.000 TYR 167 0.840 -50.551 -40.743 -82.302 -99.200 -91.000 HIS 175 0.900 -42.666 -33.959 -71.702 -99.200 -91.000 HIS 179 0.900 -33.222 -36.281 -74.584 -99.200 -91.000 TYR 180 0.840 -34.369 -38.341 -83.463 -99.200 -91.000 TYR 185 0.840 -27.913 -38.320 -77.347 -99.200 -91.000 TYR 202 0.840 -40.139 -44.990 -83.060 -99.200 -91.000 TYR 204 0.840 -37.531 -41.239 -80.744 -99.200 -91.000 HIS 218 0.900 -26.893 -51.310 -77.762 -99.200 -91.000 HIS 221 0.900 -23.678 -47.789 -70.951 -99.200 -91.000 PHE 222 1.000 -28.962 -46.932 -70.439 -99.200 -91.000 PHE 229 1.000 -51.480 -80.146 -63.055 -99.200 -91.000 TYR 233 0.840 -54.133 -78.322 -54.426 -99.200 -91.000 TYR 244 0.840 -51.673 -55.468 -56.088 -99.200 -91.000 PHE 253 1.000 -62.046 -66.467 -52.420 -99.200 -91.000 PHE 258 1.000 -62.517 -64.065 -45.628 -99.200 -91.000 TYR 262 0.840 -67.653 -63.203 -49.737 -99.200 -91.000 PHE 270 1.000 -72.977 -66.643 -59.012 -99.200 -91.000 PHE 281 1.000 -66.839 -57.364 -51.714 -99.200 -91.000 HIS 290 0.900 -67.782 -72.481 -58.981 -99.200 -91.000 PHE 304 1.000 -61.523 -59.737 -56.311 -99.200 -91.000 HIS 312 0.900 -57.261 -47.712 -53.060 -99.200 -91.000 PHE 315 1.000 -54.995 -51.493 -53.375 -99.200 -91.000 PHE 326 1.000 -56.216 -56.536 -53.068 -99.200 -91.000 PHE 327 1.000 -55.593 -59.361 -44.694 -99.200 -91.000 HIS 329 0.900 -59.491 -51.392 -51.206 -99.200 -91.000 PHE 348 1.000 -58.331 -62.919 -41.735 -99.200 -91.000 PHE 350 1.000 -55.492 -58.722 -32.949 -99.200 -91.000 TYR 366 0.840 -54.876 -51.903 -17.679 -99.200 -91.000 TYR 372 0.840 -60.334 -56.343 -38.957 -99.200 -91.000 TYR 392 0.840 -24.177 -59.331 -49.342 -99.200 -91.000 PHE 416 1.000 -41.661 -65.314 -33.440 -99.200 -91.000 TYR 423 0.840 -47.127 -57.095 -30.499 -99.200 -91.000 PHE 432 1.000 -49.208 -39.716 -19.993 -99.200 -91.000 TRP 433 1.040 -51.881 -33.119 -18.751 -99.200 -91.000 TRP6 433 1.020 -50.607 -31.255 -18.048 -99.200 -91.000 PHE 449 1.000 -52.240 -60.500 -29.685 -99.200 -91.000 PHE 452 1.000 -53.899 -64.631 -27.264 -99.200 -91.000 TYR 455 0.840 -57.444 -69.509 -40.123 -99.200 -91.000 PHE 463 1.000 -42.752 -51.649 -43.343 -99.200 -91.000 PHE 465 1.000 -39.613 -42.846 -43.539 -99.200 -91.000 TRP 469 1.040 -36.738 -37.490 -44.110 -99.200 -91.000 TRP6 469 1.020 -37.138 -38.605 -42.068 -99.200 -91.000 PHE 516 1.000 -51.128 -13.748 -14.762 -99.200 -91.000 TYR 526 0.840 -66.200 -23.408 -16.743 -99.200 -91.000 TYR 527 0.840 -61.687 -25.666 -15.764 -99.200 -91.000 TRP 539 1.040 -57.194 -22.646 -12.326 -99.200 -91.000 TRP6 539 1.020 -56.807 -22.658 -14.661 -99.200 -91.000 HIS 543 0.900 -53.977 -25.567 -12.954 -99.200 -91.000 PHE 549 1.000 -54.377 -32.602 -23.542 -99.200 -91.000 PHE 570 1.000 -74.616 -49.117 -40.691 -99.200 -91.000 TRP 592 1.040 -69.527 -39.829 -37.572 -99.200 -91.000 TRP6 592 1.020 -71.436 -40.529 -36.360 -99.200 -91.000 PHE 594 1.000 -69.761 -49.999 -42.127 -99.200 -91.000 HIS 596 0.900 -68.336 -41.953 -34.748 -99.200 -91.000 TYR 617 0.840 -52.902 -68.163 -32.923 -99.200 -91.000 PHE 620 1.000 -54.286 -71.459 -43.759 -99.200 -91.000 PHE 622 1.000 -44.268 -68.680 -45.978 -99.200 -91.000 HIS 625 0.900 -41.389 -56.686 -51.714 -99.200 -91.000 HIS 634 0.900 -43.787 -62.106 -58.956 -99.200 -91.000 TYR 635 0.840 -46.260 -58.461 -52.308 -99.200 -91.000 HIS 638 0.900 -43.852 -70.303 -50.481 -99.200 -91.000 TRP 645 1.040 -45.491 -75.707 -45.569 -99.200 -91.000 TRP6 645 1.020 -46.587 -73.638 -45.258 -99.200 -91.000 TYR 648 0.840 -51.735 -71.935 -54.280 -99.200 -91.000 TYR 665 0.840 -44.868 -57.008 -46.248 -99.200 -91.000 TYR 667 0.840 -44.162 -65.123 -42.028 -99.200 -91.000 PHE 668 1.000 -52.520 -64.385 -44.193 -99.200 -91.000 TYR 669 0.840 -47.729 -68.199 -37.269 -99.200 -91.000