============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 19 0.840 25.775 38.869 49.780 -99.200 -91.000 TYR 24 0.840 26.801 33.139 60.529 -99.200 -91.000 HIS 32 0.900 48.201 28.923 50.306 -99.200 -91.000 TRP 55 1.040 64.770 7.830 51.366 -99.200 -91.000 TRP6 55 1.020 65.214 10.094 50.883 -99.200 -91.000 HIS 56 0.900 62.888 7.933 58.375 -99.200 -91.000 TRP 58 1.040 55.658 9.439 51.358 -99.200 -91.000 TRP6 58 1.020 56.951 10.655 49.812 -99.200 -91.000 HIS 61 0.900 59.570 17.750 60.630 -99.200 -91.000 TYR 62 0.840 52.227 20.452 55.816 -99.200 -91.000 HIS 84 0.900 30.398 24.732 64.365 -99.200 -91.000 TYR 86 0.840 29.469 27.945 60.492 -99.200 -91.000 TRP 100 1.040 44.324 19.016 57.408 -99.200 -91.000 TRP6 100 1.020 46.641 18.981 57.040 -99.200 -91.000 HIS 101 0.900 48.437 23.276 55.719 -99.200 -91.000 TYR 113 0.840 38.093 23.932 63.598 -99.200 -91.000 PHE 118 1.000 31.608 30.360 49.334 -99.200 -91.000 PHE 130 1.000 28.293 30.344 56.000 -99.200 -91.000 PHE 149 1.000 53.817 16.077 51.704 -99.200 -91.000 TYR 156 0.840 63.114 22.527 47.565 -99.200 -91.000 TRP 163 1.040 71.098 24.039 41.133 -99.200 -91.000 TRP6 163 1.020 70.595 23.918 43.433 -99.200 -91.000 PHE 193 1.000 57.179 23.627 6.652 -99.200 -91.000 PHE 198 1.000 50.238 26.569 -1.766 -99.200 -91.000 TRP 199 1.040 53.238 29.085 -8.562 -99.200 -91.000 TRP6 199 1.020 53.430 31.299 -9.342 -99.200 -91.000 HIS 219 0.900 38.262 19.759 -8.282 -99.200 -91.000 PHE 225 1.000 45.366 25.160 -11.234 -99.200 -91.000 TYR 245 0.840 36.355 30.962 -17.713 -99.200 -91.000 PHE 263 1.000 34.646 32.936 27.644 -99.200 -91.000 PHE 278 1.000 42.533 42.158 29.155 -99.200 -91.000 TYR 291 0.840 35.318 33.341 43.981 -99.200 -91.000 TYR 295 0.840 31.038 43.085 41.007 -99.200 -91.000 TYR 298 0.840 37.118 28.695 42.683 -99.200 -91.000 TYR 317 0.840 19.855 40.925 29.783 -99.200 -91.000 PHE 322 1.000 19.719 40.724 23.285 -99.200 -91.000 TYR 326 0.840 17.376 37.808 18.583 -99.200 -91.000 TYR 334 0.840 26.365 25.386 25.519 -99.200 -91.000 TYR 365 0.840 30.230 41.299 34.781 -99.200 -91.000 TRP 369 1.040 26.093 40.253 30.989 -99.200 -91.000 TRP6 369 1.020 25.207 40.916 28.931 -99.200 -91.000 PHE 372 1.000 24.896 33.228 32.050 -99.200 -91.000 TYR 382 0.840 25.578 33.227 8.895 -99.200 -91.000 PHE 394 1.000 42.360 24.521 -16.462 -99.200 -91.000 PHE 405 1.000 17.304 35.077 14.455 -99.200 -91.000 TRP 408 1.040 25.605 32.708 17.784 -99.200 -91.000 TRP6 408 1.020 27.804 33.510 18.038 -99.200 -91.000 HIS 438 0.900 49.162 31.735 -2.519 -99.200 -91.000 PHE 439 1.000 57.503 29.061 -2.209 -99.200 -91.000 PHE 446 1.000 52.842 25.094 21.596 -99.200 -91.000 TYR 466 0.840 44.600 24.274 32.512 -99.200 -91.000 TYR 478 0.840 65.017 25.961 32.068 -99.200 -91.000 PHE 486 1.000 54.879 30.982 25.500 -99.200 -91.000 TYR 487 0.840 60.253 33.621 18.806 -99.200 -91.000 PHE 503 1.000 65.714 12.830 36.155 -99.200 -91.000 TYR 509 0.840 54.480 15.839 25.755 -99.200 -91.000 PHE 511 1.000 54.644 6.348 32.050 -99.200 -91.000 HIS 525 0.900 38.003 6.122 50.912 -99.200 -91.000 TRP 529 1.040 48.118 10.775 52.228 -99.200 -91.000 TRP6 529 1.020 49.890 12.271 52.561 -99.200 -91.000 HIS 535 0.900 53.642 3.292 40.849 -99.200 -91.000 PHE 536 1.000 57.121 11.390 42.585 -99.200 -91.000 PHE 537 1.000 61.594 9.090 46.970 -99.200 -91.000 PHE 540 1.000 62.686 12.144 41.518 -99.200 -91.000