============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 14 0.840 22.498 0.264 15.643 -99.200 -91.000 HIS 20 0.900 10.914 14.345 9.850 -99.200 -91.000 TYR 22 0.840 16.942 9.356 18.259 -99.200 -91.000 TYR 23 0.840 21.322 10.786 17.138 -99.200 -91.000 TYR 27 0.840 16.165 14.274 19.676 -99.200 -91.000 TRP 28 1.040 23.370 16.553 12.037 -99.200 -91.000 TRP6 28 1.020 23.337 15.179 10.094 -99.200 -91.000 TYR 29 0.840 17.420 20.864 12.434 -99.200 -91.000 TYR 30 0.840 17.549 21.657 21.228 -99.200 -91.000 TYR 53 0.840 13.911 22.620 17.867 -99.200 -91.000 TYR 54 0.840 18.123 32.093 15.108 -99.200 -91.000 TYR 56 0.840 16.941 29.565 23.142 -99.200 -91.000 TRP 70 1.040 7.557 12.829 24.654 -99.200 -91.000 TRP6 70 1.020 8.514 13.676 26.643 -99.200 -91.000 TYR 74 0.840 9.912 8.841 26.225 -99.200 -91.000 PHE 115 1.000 23.621 12.903 26.912 -99.200 -91.000 PHE 121 1.000 11.453 17.264 24.905 -99.200 -91.000 TYR 124 0.840 24.041 15.887 36.922 -99.200 -91.000 HIS 145 0.900 3.629 3.242 35.420 -99.200 -91.000 TYR 156 0.840 22.846 13.854 32.354 -99.200 -91.000 TYR 177 0.840 25.440 -2.372 12.269 -99.200 -91.000 TYR 180 0.840 35.608 -0.597 25.567 -99.200 -91.000 TRP 181 1.040 37.431 0.678 20.397 -99.200 -91.000 TRP6 181 1.020 38.872 0.821 22.258 -99.200 -91.000 TYR 191 0.840 30.780 8.914 33.287 -99.200 -91.000 TYR 196 0.840 34.160 19.043 35.169 -99.200 -91.000 TYR 200 0.840 42.179 13.207 31.367 -99.200 -91.000 TYR 214 0.840 37.668 3.981 15.796 -99.200 -91.000 TYR 217 0.840 38.772 12.930 9.725 -99.200 -91.000 TYR 219 0.840 46.141 22.936 7.085 -99.200 -91.000 TYR 222 0.840 38.748 19.305 9.227 -99.200 -91.000 TRP 226 1.040 34.705 17.663 6.464 -99.200 -91.000 TRP6 226 1.020 33.761 17.221 8.581 -99.200 -91.000 PHE 230 1.000 30.170 3.728 7.708 -99.200 -91.000 PHE 236 1.000 26.022 4.962 16.592 -99.200 -91.000 TYR 239 0.840 25.255 2.402 4.102 -99.200 -91.000 TYR 257 0.840 23.769 22.703 8.899 -99.200 -91.000 TRP 265 1.040 13.766 20.584 0.372 -99.200 -91.000 TRP6 265 1.020 11.955 19.706 1.610 -99.200 -91.000 PHE 274 1.000 31.949 28.744 12.413 -99.200 -91.000 HIS 287 0.900 39.037 30.579 7.588 -99.200 -91.000 HIS 306 0.900 27.321 39.030 -3.233 -99.200 -91.000 TYR 310 0.840 24.283 29.286 1.643 -99.200 -91.000 PHE 314 1.000 27.046 17.668 8.489 -99.200 -91.000 TYR 336 0.840 42.946 12.901 20.421 -99.200 -91.000 TYR 356 0.840 44.926 13.546 25.568 -99.200 -91.000 PHE 377 1.000 44.521 22.972 28.627 -99.200 -91.000 PHE 397 1.000 21.234 24.767 24.039 -99.200 -91.000 TYR 398 0.840 23.168 19.879 24.427 -99.200 -91.000 TYR 400 0.840 27.988 29.153 23.999 -99.200 -91.000 TRP 413 1.040 24.817 36.624 8.824 -99.200 -91.000 TRP6 413 1.020 26.946 37.554 8.392 -99.200 -91.000 HIS 414 0.900 22.729 35.498 15.267 -99.200 -91.000