============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. HIS 9 0.900 16.119 -14.159 42.334 -99.200 -91.000 TRP 10 1.040 9.779 -16.720 45.569 -99.200 -91.000 TRP6 10 1.020 9.103 -16.342 47.778 -99.200 -91.000 PHE 11 1.000 13.437 -14.291 38.516 -99.200 -91.000 HIS 18 0.900 16.941 -4.521 33.450 -99.200 -91.000 HIS 25 0.900 24.967 -13.789 46.911 -99.200 -91.000 PHE 27 1.000 22.116 -17.183 36.841 -99.200 -91.000 TYR 37 0.840 26.976 -24.000 45.696 -99.200 -91.000 PHE 38 1.000 22.734 -30.135 39.919 -99.200 -91.000 PHE 43 1.000 5.740 -15.806 39.230 -99.200 -91.000 TRP 52 1.040 -8.235 -12.892 44.729 -99.200 -91.000 TRP6 52 1.020 -7.020 -10.866 44.829 -99.200 -91.000 TRP 60 1.040 -5.158 -13.492 35.658 -99.200 -91.000 TRP6 60 1.020 -3.630 -14.368 37.221 -99.200 -91.000 PHE 62 1.000 3.127 -6.429 31.576 -99.200 -91.000 PHE 82 1.000 14.185 -25.007 36.855 -99.200 -91.000 PHE 92 1.000 10.216 -20.819 49.134 -99.200 -91.000 PHE 96 1.000 13.777 -23.618 51.923 -99.200 -91.000 TRP 99 1.040 14.164 -28.722 43.944 -99.200 -91.000 TRP6 99 1.020 13.390 -26.588 43.286 -99.200 -91.000 PHE 106 1.000 13.068 -13.364 49.938 -99.200 -91.000 TYR 113 0.840 0.246 -12.717 50.182 -99.200 -91.000 HIS 135 0.900 20.743 -8.910 47.477 -99.200 -91.000 HIS 138 0.900 9.169 -3.074 43.013 -99.200 -91.000 TYR 141 0.840 17.084 7.516 46.892 -99.200 -91.000 TYR 158 0.840 8.187 15.006 45.047 -99.200 -91.000 PHE 161 1.000 10.948 10.123 49.239 -99.200 -91.000 TYR 199 0.840 8.966 -27.868 39.189 -99.200 -91.000 PHE 219 1.000 0.248 0.049 26.566 -99.200 -91.000 TRP 239 1.040 8.445 13.942 25.436 -99.200 -91.000 TRP6 239 1.020 8.617 12.066 26.861 -99.200 -91.000 PHE 243 1.000 7.177 13.678 31.725 -99.200 -91.000 TYR 263 0.840 6.493 -2.798 29.912 -99.200 -91.000 PHE 266 1.000 3.321 -7.638 36.284 -99.200 -91.000 PHE 274 1.000 12.528 5.690 33.256 -99.200 -91.000 HIS 288 0.900 18.053 20.267 33.892 -99.200 -91.000 TRP 301 1.040 5.576 13.106 42.498 -99.200 -91.000 TRP6 301 1.020 4.587 13.883 44.511 -99.200 -91.000 PHE 304 1.000 5.217 11.234 49.489 -99.200 -91.000 TYR 305 0.840 1.857 8.473 46.182 -99.200 -91.000 TYR 306 0.840 6.622 0.706 45.967 -99.200 -91.000 PHE 315 1.000 -0.204 4.408 51.438 -99.200 -91.000 TYR 323 0.840 0.856 7.836 55.986 -99.200 -91.000 TRP 329 1.040 -14.970 8.430 51.353 -99.200 -91.000 TRP6 329 1.020 -14.819 10.293 49.909 -99.200 -91.000 HIS 332 0.900 -24.867 7.492 46.784 -99.200 -91.000 HIS 335 0.900 -25.681 7.613 41.307 -99.200 -91.000 TRP 339 1.040 -16.135 5.863 38.266 -99.200 -91.000 TRP6 339 1.020 -14.610 4.203 39.000 -99.200 -91.000 HIS 341 0.900 -19.323 -3.032 34.190 -99.200 -91.000 TYR 346 0.840 -21.519 14.001 33.903 -99.200 -91.000 PHE 348 1.000 -12.112 13.633 29.979 -99.200 -91.000 TRP 361 1.040 -0.783 3.542 31.085 -99.200 -91.000 TRP6 361 1.020 -1.052 5.436 29.679 -99.200 -91.000 HIS 363 0.900 -1.771 11.560 31.076 -99.200 -91.000 HIS 364 0.900 -1.098 11.255 37.675 -99.200 -91.000 HIS 368 0.900 -4.699 13.710 38.974 -99.200 -91.000 PHE 373 1.000 -18.691 11.401 37.425 -99.200 -91.000 TRP 380 1.040 -19.872 11.882 49.988 -99.200 -91.000 TRP6 380 1.020 -18.226 13.573 50.110 -99.200 -91.000 TRP 383 1.040 -10.006 6.545 49.873 -99.200 -91.000 TRP6 383 1.020 -8.317 4.907 50.183 -99.200 -91.000 PHE 390 1.000 -8.353 3.691 38.517 -99.200 -91.000 TRP 399 1.040 -1.257 -2.537 49.302 -99.200 -91.000 TRP6 399 1.020 0.138 -1.567 50.949 -99.200 -91.000 TRP 406 1.040 -7.849 4.892 43.390 -99.200 -91.000 TRP6 406 1.020 -9.897 5.809 42.645 -99.200 -91.000 TRP 408 1.040 -2.714 14.378 44.829 -99.200 -91.000 TRP6 408 1.020 -0.535 14.975 45.454 -99.200 -91.000 PHE 414 1.000 0.049 11.128 51.062 -99.200 -91.000 PHE 415 1.000 -5.550 18.397 45.736 -99.200 -91.000 HIS 416 0.900 -4.139 17.668 52.964 -99.200 -91.000 TYR 418 0.840 -12.105 21.206 50.933 -99.200 -91.000 PHE 419 1.000 -9.221 25.243 47.936 -99.200 -91.000 TYR 422 0.840 -8.628 17.058 38.279 -99.200 -91.000 PHE 427 1.000 -8.374 17.580 33.489 -99.200 -91.000 HIS 436 0.900 -10.254 14.177 16.599 -99.200 -91.000 TYR 437 0.840 -9.649 9.058 25.672 -99.200 -91.000 TYR 441 0.840 -10.482 4.376 23.842 -99.200 -91.000 TYR 448 0.840 -24.668 13.183 20.296 -99.200 -91.000 TYR 454 0.840 -15.100 16.886 25.551 -99.200 -91.000 TRP 457 1.040 -26.097 17.627 29.840 -99.200 -91.000 TRP6 457 1.020 -24.169 16.290 30.131 -99.200 -91.000 TYR 467 0.840 -26.243 15.511 16.497 -99.200 -91.000 TYR 475 0.840 -23.384 8.168 26.583 -99.200 -91.000 HIS 477 0.900 -31.973 9.915 29.625 -99.200 -91.000 HIS 482 0.900 -18.796 18.626 37.971 -99.200 -91.000 HIS 486 0.900 -18.873 21.605 41.103 -99.200 -91.000 TYR 497 0.840 -9.962 18.284 54.115 -99.200 -91.000