============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 2 1.000 -9.591 14.193 19.840 -99.200 -91.000 HIS 12 0.900 10.166 28.425 13.977 -99.200 -91.000 PHE 17 1.000 13.335 20.625 19.329 -99.200 -91.000 PHE 21 1.000 -5.142 23.648 23.619 -99.200 -91.000 TRP 23 1.040 -4.834 21.967 30.330 -99.200 -91.000 TRP6 23 1.020 -4.067 19.882 31.161 -99.200 -91.000 HIS 24 0.900 -3.069 26.832 35.710 -99.200 -91.000 PHE 33 1.000 -2.137 26.259 19.995 -99.200 -91.000 TYR 44 0.840 0.248 29.938 17.071 -99.200 -91.000 HIS 47 0.900 -11.013 32.977 18.546 -99.200 -91.000 TYR 58 0.840 11.213 36.535 25.472 -99.200 -91.000 PHE 67 1.000 13.158 30.415 24.720 -99.200 -91.000 TYR 68 0.840 16.393 22.242 23.744 -99.200 -91.000 TRP 72 1.040 0.392 27.558 29.301 -99.200 -91.000 TRP6 72 1.020 -0.050 29.827 28.788 -99.200 -91.000 TYR 74 0.840 -2.701 29.548 39.728 -99.200 -91.000 HIS 80 0.900 -4.066 39.177 36.124 -99.200 -91.000 HIS 105 0.900 17.241 36.627 33.600 -99.200 -91.000 TYR 106 0.840 13.391 32.146 38.690 -99.200 -91.000 HIS 109 0.900 18.866 22.795 35.844 -99.200 -91.000 PHE 118 1.000 5.160 26.607 36.721 -99.200 -91.000 HIS 119 0.900 3.381 20.733 44.407 -99.200 -91.000 HIS 133 0.900 25.200 14.117 33.819 -99.200 -91.000 TRP 138 1.040 14.512 26.462 39.494 -99.200 -91.000 TRP6 138 1.020 16.427 27.831 39.717 -99.200 -91.000 PHE 149 1.000 14.804 17.245 44.188 -99.200 -91.000 HIS 155 0.900 17.862 10.499 36.264 -99.200 -91.000 TYR 164 0.840 6.097 18.815 40.719 -99.200 -91.000 HIS 178 0.900 19.975 2.769 28.516 -99.200 -91.000 TRP 183 1.040 14.521 12.289 42.052 -99.200 -91.000 TRP6 183 1.020 16.796 12.264 42.705 -99.200 -91.000 TYR 198 0.840 5.715 29.466 49.395 -99.200 -91.000 TYR 200 0.840 16.300 34.445 51.107 -99.200 -91.000 PHE 209 1.000 15.789 29.103 50.661 -99.200 -91.000 HIS 215 0.900 24.527 15.269 46.336 -99.200 -91.000 PHE 216 1.000 22.938 9.331 48.820 -99.200 -91.000 PHE 219 1.000 11.931 1.766 42.096 -99.200 -91.000 HIS 225 0.900 10.920 2.539 28.897 -99.200 -91.000 TYR 228 0.840 19.930 8.561 24.726 -99.200 -91.000 TRP 234 1.040 4.313 10.270 39.358 -99.200 -91.000 TRP6 234 1.020 4.673 8.441 40.816 -99.200 -91.000 TRP 251 1.040 7.346 1.819 34.913 -99.200 -91.000 TRP6 251 1.020 8.556 2.291 36.897 -99.200 -91.000 PHE 276 1.000 -1.086 1.631 27.111 -99.200 -91.000 TYR 278 0.840 4.784 4.221 20.531 -99.200 -91.000 TRP 284 1.040 17.719 11.357 21.467 -99.200 -91.000 TRP6 284 1.020 17.962 13.360 22.713 -99.200 -91.000 TYR 285 0.840 12.947 17.150 24.010 -99.200 -91.000 PHE 288 1.000 3.688 9.528 28.025 -99.200 -91.000 PHE 292 1.000 -8.113 19.110 35.278 -99.200 -91.000 TRP 293 1.040 -11.514 15.924 33.706 -99.200 -91.000 TRP6 293 1.020 -12.038 16.307 35.987 -99.200 -91.000 TYR 307 0.840 0.544 5.174 16.840 -99.200 -91.000 TRP 309 1.040 -2.578 3.621 23.286 -99.200 -91.000 TRP6 309 1.020 -0.775 4.940 22.513 -99.200 -91.000 HIS 317 0.900 -4.546 -6.177 30.879 -99.200 -91.000 HIS 326 0.900 -4.338 16.467 6.568 -99.200 -91.000 HIS 327 0.900 -3.930 14.809 2.000 -99.200 -91.000 PHE 338 1.000 -5.632 14.791 24.653 -99.200 -91.000 TRP 355 1.040 0.094 19.263 11.359 -99.200 -91.000 TRP6 355 1.020 -0.909 18.945 9.241 -99.200 -91.000 TRP 357 1.040 -5.317 16.142 14.508 -99.200 -91.000 TRP6 357 1.020 -6.157 14.533 12.986 -99.200 -91.000