============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. HIS 13 0.900 35.404 12.456 29.005 -99.200 -91.000 HIS 21 0.900 48.600 11.385 14.161 -99.200 -91.000 PHE 45 1.000 62.859 5.338 27.824 -99.200 -91.000 TYR 52 0.840 61.276 9.094 38.322 -99.200 -91.000 TRP 75 1.040 54.551 22.439 30.596 -99.200 -91.000 TRP6 75 1.020 54.712 20.269 29.722 -99.200 -91.000 HIS 86 0.900 61.199 7.770 12.360 -99.200 -91.000 PHE 88 1.000 59.586 11.287 16.846 -99.200 -91.000 HIS 93 0.900 47.988 17.992 27.405 -99.200 -91.000 TYR 95 0.840 42.130 18.373 31.785 -99.200 -91.000 PHE 99 1.000 53.307 18.062 34.382 -99.200 -91.000 TYR 100 0.840 47.600 13.731 29.869 -99.200 -91.000 PHE 103 1.000 57.660 11.413 22.971 -99.200 -91.000 PHE 116 1.000 52.701 30.482 14.370 -99.200 -91.000 HIS 130 0.900 34.912 39.048 4.096 -99.200 -91.000 TYR 149 0.840 42.196 18.695 5.750 -99.200 -91.000 TYR 154 0.840 30.245 21.357 9.444 -99.200 -91.000 PHE 156 1.000 27.082 23.136 15.487 -99.200 -91.000 HIS 158 0.900 17.819 27.954 21.846 -99.200 -91.000 TYR 176 0.840 28.626 16.806 1.359 -99.200 -91.000 TYR 181 0.840 25.479 18.781 10.775 -99.200 -91.000 TYR 194 0.840 34.861 19.048 17.384 -99.200 -91.000 TYR 207 0.840 42.276 5.651 14.659 -99.200 -91.000 PHE 212 1.000 47.849 -1.905 27.256 -99.200 -91.000 PHE 223 1.000 46.485 7.571 32.821 -99.200 -91.000 TYR 227 0.840 41.766 20.899 27.715 -99.200 -91.000 HIS 237 0.900 32.975 11.912 13.164 -99.200 -91.000 TYR 240 0.840 28.010 10.565 9.709 -99.200 -91.000 TRP 259 1.040 27.393 31.455 16.040 -99.200 -91.000 TRP6 259 1.020 28.055 31.502 13.780 -99.200 -91.000 PHE 262 1.000 35.546 28.331 9.299 -99.200 -91.000 HIS 265 0.900 34.860 16.105 6.153 -99.200 -91.000 HIS 266 0.900 43.099 15.516 1.005 -99.200 -91.000 TYR 273 0.840 52.006 21.938 18.631 -99.200 -91.000 PHE 278 1.000 45.164 26.389 9.683 -99.200 -91.000 PHE 281 1.000 40.454 31.396 11.124 -99.200 -91.000 PHE 322 1.000 -12.384 46.155 18.435 -99.200 -91.000 HIS 327 0.900 -3.816 50.384 7.992 -99.200 -91.000 TYR 372 0.840 -2.214 27.383 24.046 -99.200 -91.000 HIS 373 0.900 4.017 28.406 26.008 -99.200 -91.000 TRP 377 1.040 -3.627 22.753 17.049 -99.200 -91.000 TRP6 377 1.020 -4.076 23.512 19.239 -99.200 -91.000 PHE 388 1.000 -6.796 42.460 23.664 -99.200 -91.000 TRP 390 1.040 -8.572 35.666 24.691 -99.200 -91.000 TRP6 390 1.020 -6.708 34.662 25.736 -99.200 -91.000 PHE 392 1.000 -6.158 33.855 19.828 -99.200 -91.000 TRP 393 1.040 1.173 36.842 18.433 -99.200 -91.000 TRP6 393 1.020 1.319 39.049 17.622 -99.200 -91.000 PHE 394 1.000 -3.275 31.524 14.440 -99.200 -91.000 HIS 396 0.900 2.660 28.469 6.823 -99.200 -91.000 HIS 400 0.900 14.898 21.421 4.004 -99.200 -91.000 PHE 413 1.000 17.237 16.731 4.527 -99.200 -91.000 TRP 416 1.040 17.192 18.436 10.773 -99.200 -91.000 TRP6 416 1.020 16.143 19.743 9.100 -99.200 -91.000 HIS 423 0.900 8.802 19.644 16.928 -99.200 -91.000 TRP 427 1.040 5.777 29.569 19.001 -99.200 -91.000 TRP6 427 1.020 4.836 30.935 17.327 -99.200 -91.000