============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. TYR 5 0.840 45.407 10.550 36.353 -99.200 -91.000 TYR 19 0.840 33.491 0.088 36.659 -99.200 -91.000 TYR 28 0.840 41.469 1.032 28.883 -99.200 -91.000 PHE 33 1.000 41.390 11.408 41.802 -99.200 -91.000 HIS 47 0.900 36.749 -7.887 56.650 -99.200 -91.000 TYR 54 0.840 39.420 -6.174 65.545 -99.200 -91.000 PHE 61 1.000 35.575 -6.099 61.983 -99.200 -91.000 TRP 89 1.040 21.129 28.526 76.805 -99.200 -91.000 TRP6 89 1.020 20.324 27.251 74.997 -99.200 -91.000 PHE 94 1.000 11.844 18.979 71.632 -99.200 -91.000 PHE 95 1.000 19.116 24.288 69.518 -99.200 -91.000 TRP 126 1.040 33.087 -7.546 52.684 -99.200 -91.000 TRP6 126 1.020 32.054 -8.648 50.875 -99.200 -91.000 PHE 133 1.000 20.774 -10.210 43.692 -99.200 -91.000 TRP 153 1.040 22.326 -11.940 34.915 -99.200 -91.000 TRP6 153 1.020 23.252 -10.370 36.426 -99.200 -91.000 TYR 157 0.840 25.566 -13.587 39.764 -99.200 -91.000 TYR 163 0.840 37.678 -10.037 38.651 -99.200 -91.000 PHE 164 1.000 33.737 -9.376 46.327 -99.200 -91.000 PHE 171 1.000 33.478 -20.598 58.276 -99.200 -91.000 HIS 177 0.900 28.398 -25.122 57.911 -99.200 -91.000 TYR 188 0.840 12.754 -26.148 56.986 -99.200 -91.000 PHE 194 1.000 17.910 -25.320 55.321 -99.200 -91.000 PHE 208 1.000 44.119 -15.052 59.932 -99.200 -91.000 TRP 211 1.040 36.801 -13.240 57.675 -99.200 -91.000 TRP6 211 1.020 34.978 -14.600 57.156 -99.200 -91.000 PHE 218 1.000 44.239 -2.573 41.255 -99.200 -91.000 PHE 233 1.000 45.072 2.201 41.298 -99.200 -91.000 PHE 236 1.000 46.352 10.597 42.748 -99.200 -91.000 HIS 257 0.900 35.863 21.210 42.035 -99.200 -91.000 HIS 259 0.900 38.264 20.537 49.477 -99.200 -91.000 PHE 267 1.000 44.910 19.877 42.595 -99.200 -91.000 TYR 274 0.840 35.650 12.075 33.260 -99.200 -91.000 HIS 282 0.900 28.269 9.842 50.403 -99.200 -91.000 PHE 292 1.000 24.364 13.741 35.056 -99.200 -91.000 TYR 313 0.840 10.881 4.142 39.862 -99.200 -91.000 PHE 321 1.000 20.034 -10.569 65.767 -99.200 -91.000 TYR 349 0.840 34.958 -38.660 81.389 -99.200 -91.000 TYR 353 0.840 35.910 -42.062 67.444 -99.200 -91.000 HIS 362 0.900 27.296 -36.926 64.840 -99.200 -91.000 TRP 365 1.040 34.804 -34.990 59.511 -99.200 -91.000 TRP6 365 1.020 33.687 -33.159 60.535 -99.200 -91.000 TRP 366 1.040 30.566 -34.892 65.226 -99.200 -91.000 TRP6 366 1.020 28.979 -33.507 64.185 -99.200 -91.000 HIS 373 0.900 35.823 -29.689 74.534 -99.200 -91.000 HIS 377 0.900 40.381 -28.670 76.981 -99.200 -91.000 PHE 386 1.000 37.139 -25.297 75.844 -99.200 -91.000 PHE 397 1.000 13.978 -14.325 46.927 -99.200 -91.000 HIS 401 0.900 12.922 -21.219 50.553 -99.200 -91.000 TRP 403 1.040 12.242 -16.078 53.831 -99.200 -91.000 TRP6 403 1.020 9.937 -15.841 53.519 -99.200 -91.000 HIS 404 0.900 21.003 -14.690 51.781 -99.200 -91.000 HIS 408 0.900 25.570 -14.961 59.831 -99.200 -91.000 PHE 412 1.000 24.401 -9.531 69.159 -99.200 -91.000 TYR 414 0.840 26.778 -12.506 71.883 -99.200 -91.000 TRP 429 1.040 18.709 -18.589 64.126 -99.200 -91.000 TRP6 429 1.020 18.060 -20.407 62.774 -99.200 -91.000 PHE 431 1.000 15.205 -16.745 58.166 -99.200 -91.000 PHE 432 1.000 20.238 -10.446 55.371 -99.200 -91.000 TRP 444 1.040 14.045 14.302 49.311 -99.200 -91.000 TRP6 444 1.020 14.304 16.435 50.332 -99.200 -91.000 PHE 445 1.000 21.541 13.359 47.523 -99.200 -91.000 TYR 453 0.840 33.697 14.403 54.452 -99.200 -91.000 PHE 460 1.000 17.943 7.364 53.012 -99.200 -91.000 PHE 462 1.000 12.228 2.331 52.071 -99.200 -91.000 PHE 464 1.000 11.086 -1.679 54.879 -99.200 -91.000 PHE 490 1.000 12.482 -17.032 69.358 -99.200 -91.000 PHE 498 1.000 9.947 -7.208 60.656 -99.200 -91.000 HIS 506 0.900 22.502 -6.549 52.193 -99.200 -91.000 HIS 511 0.900 23.913 4.300 40.895 -99.200 -91.000 PHE 515 1.000 17.193 -4.888 28.675 -99.200 -91.000 PHE 531 1.000 19.471 4.685 29.799 -99.200 -91.000 PHE 533 1.000 25.870 13.238 30.181 -99.200 -91.000 PHE 537 1.000 31.065 3.794 30.874 -99.200 -91.000 TYR 548 0.840 18.853 -5.883 46.042 -99.200 -91.000 TYR 566 0.840 30.036 0.761 25.953 -99.200 -91.000 PHE 571 1.000 35.362 5.206 26.263 -99.200 -91.000 PHE 576 1.000 54.135 2.653 31.120 -99.200 -91.000