============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 27 1.000 20.380 -70.291 62.569 -99.200 -91.000 PHE 29 1.000 23.845 -73.200 58.159 -99.200 -91.000 TYR 32 0.840 18.732 -74.907 64.172 -99.200 -91.000 TYR 33 0.840 17.418 -81.954 59.761 -99.200 -91.000 TYR 35 0.840 12.479 -77.274 55.076 -99.200 -91.000 TRP 36 1.040 17.942 -72.355 48.916 -99.200 -91.000 TRP6 36 1.020 18.033 -70.015 49.230 -99.200 -91.000 TRP 47 1.040 10.600 -77.354 50.043 -99.200 -91.000 TRP6 47 1.020 11.024 -79.450 49.063 -99.200 -91.000 TYR 50 0.840 15.398 -81.994 53.911 -99.200 -91.000 TYR 59 0.840 11.951 -84.914 48.126 -99.200 -91.000 TYR 60 0.840 17.703 -80.542 45.126 -99.200 -91.000 PHE 68 1.000 16.171 -74.280 40.646 -99.200 -91.000 TYR 80 0.840 26.974 -70.876 49.125 -99.200 -91.000 TYR 94 0.840 13.902 -68.485 43.749 -99.200 -91.000 TYR 95 0.840 10.761 -64.645 50.828 -99.200 -91.000 HIS 99 0.900 12.258 -79.277 60.411 -99.200 -91.000 TYR 102 0.840 7.430 -81.320 66.521 -99.200 -91.000 TYR 106 0.840 13.238 -67.023 63.972 -99.200 -91.000 TRP 107 1.040 9.713 -67.878 56.816 -99.200 -91.000 TRP6 107 1.020 8.732 -68.850 54.905 -99.200 -91.000 TYR 126 0.840 6.514 -38.924 29.378 -99.200 -91.000 TYR 149 0.840 9.412 -49.177 35.442 -99.200 -91.000 PHE 150 1.000 12.412 -56.531 31.737 -99.200 -91.000 TRP 158 1.040 5.315 -37.875 44.760 -99.200 -91.000 TRP6 158 1.020 4.810 -36.666 42.798 -99.200 -91.000 HIS 168 0.900 -3.056 -42.591 47.619 -99.200 -91.000 PHE 170 1.000 -2.219 -45.137 41.952 -99.200 -91.000 TYR 179 0.840 7.405 -54.366 34.976 -99.200 -91.000 TRP 192 1.040 2.723 -27.350 42.830 -99.200 -91.000 TRP6 192 1.020 1.261 -27.181 40.990 -99.200 -91.000 HIS 203 0.900 15.289 -49.385 35.713 -99.200 -91.000 PHE 241 1.000 3.972 -15.853 -17.432 -99.200 -91.000 PHE 243 1.000 3.809 -20.842 -22.231 -99.200 -91.000 TRP 277 1.040 -8.714 -19.939 -24.085 -99.200 -91.000 TRP6 277 1.020 -6.694 -19.807 -25.272 -99.200 -91.000 PHE 278 1.000 -12.824 -13.249 -26.768 -99.200 -91.000 HIS 285 0.900 -18.597 -18.410 -22.917 -99.200 -91.000 HIS 292 0.900 -6.177 -29.014 -15.984 -99.200 -91.000 TYR 296 0.840 5.042 -25.556 -8.244 -99.200 -91.000 HIS 310 0.900 -3.978 -31.053 -37.203 -99.200 -91.000 TRP 313 1.040 0.423 -22.427 -35.460 -99.200 -91.000 TRP6 313 1.020 0.421 -20.869 -33.699 -99.200 -91.000 PHE 319 1.000 -5.143 -19.935 -32.612 -99.200 -91.000 TYR 349 0.840 24.202 -31.788 -45.207 -99.200 -91.000 PHE 372 1.000 16.634 -25.297 -39.236 -99.200 -91.000 TYR 378 0.840 10.084 -33.903 -32.756 -99.200 -91.000 TRP 381 1.040 19.903 -38.812 -33.386 -99.200 -91.000 TRP6 381 1.020 21.214 -39.696 -35.145 -99.200 -91.000 TYR 391 0.840 16.577 -37.529 -29.397 -99.200 -91.000 TYR 404 0.840 16.800 -19.227 -36.898 -99.200 -91.000 PHE 405 1.000 24.392 -23.214 -36.491 -99.200 -91.000 TYR 407 0.840 26.109 -29.244 -35.671 -99.200 -91.000 TRP 417 1.040 29.831 -46.629 -35.933 -99.200 -91.000 TRP6 417 1.020 28.297 -45.427 -37.259 -99.200 -91.000 TYR 423 0.840 21.502 -46.641 -33.553 -99.200 -91.000 HIS 429 0.900 11.424 -26.125 -40.959 -99.200 -91.000 HIS 433 0.900 8.971 -30.969 -51.661 -99.200 -91.000 HIS 435 0.900 4.286 -29.846 -43.743 -99.200 -91.000 HIS 436 0.900 9.237 -38.093 -41.532 -99.200 -91.000 PHE 441 1.000 25.221 -42.475 -39.824 -99.200 -91.000