============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 11 0.840 29.848 10.524 -14.051 -99.200 -91.000 HIS 17 0.900 25.463 11.413 -24.599 -99.200 -91.000 TYR 22 0.840 20.357 3.347 -17.735 -99.200 -91.000 TRP 23 1.040 16.359 8.040 -20.100 -99.200 -91.000 TRP6 23 1.020 14.420 9.355 -20.412 -99.200 -91.000 TYR 25 0.840 10.625 6.174 -13.145 -99.200 -91.000 HIS 28 0.900 11.444 -2.792 -15.886 -99.200 -91.000 TRP 32 1.040 5.731 -9.569 -10.978 -99.200 -91.000 TRP6 32 1.020 5.972 -8.336 -8.977 -99.200 -91.000 TYR 38 0.840 13.887 -15.874 -3.233 -99.200 -91.000 TYR 49 0.840 8.368 5.562 2.378 -99.200 -91.000 PHE 53 1.000 10.307 -9.758 7.196 -99.200 -91.000 PHE 112 1.000 17.599 -5.315 -2.140 -99.200 -91.000 HIS 114 0.900 22.563 -12.392 4.971 -99.200 -91.000 PHE 120 1.000 29.940 4.919 7.897 -99.200 -91.000 TYR 124 0.840 27.917 8.186 11.965 -99.200 -91.000 TYR 130 0.840 43.843 2.903 6.935 -99.200 -91.000 PHE 134 1.000 38.635 0.295 3.647 -99.200 -91.000 TYR 135 0.840 34.616 0.877 6.668 -99.200 -91.000 TYR 137 0.840 39.038 5.532 -2.821 -99.200 -91.000 TYR 145 0.840 28.460 1.265 -11.462 -99.200 -91.000 HIS 147 0.900 26.582 10.945 -7.885 -99.200 -91.000 HIS 153 0.900 21.002 6.820 -1.798 -99.200 -91.000 HIS 159 0.900 19.624 4.621 11.145 -99.200 -91.000 HIS 165 0.900 35.059 -2.008 11.283 -99.200 -91.000 HIS 167 0.900 33.645 -11.031 6.608 -99.200 -91.000 TRP 175 1.040 20.319 2.057 -3.906 -99.200 -91.000 TRP6 175 1.020 21.713 3.583 -5.025 -99.200 -91.000 PHE 180 1.000 16.499 6.046 -14.045 -99.200 -91.000 TYR 181 0.840 21.123 15.873 -14.255 -99.200 -91.000 HIS 182 0.900 16.098 11.908 -17.173 -99.200 -91.000 TYR 187 0.840 15.431 15.834 -11.061 -99.200 -91.000 TYR 195 0.840 18.996 15.876 12.057 -99.200 -91.000 PHE 196 1.000 22.654 12.925 7.241 -99.200 -91.000 TYR 205 0.840 18.596 26.128 -8.516 -99.200 -91.000 TYR 208 0.840 17.448 18.210 -6.500 -99.200 -91.000 TYR 210 0.840 24.416 12.878 -11.866 -99.200 -91.000 TRP 215 1.040 24.828 19.783 2.219 -99.200 -91.000 TRP6 215 1.020 25.989 21.827 2.451 -99.200 -91.000 PHE 226 1.000 34.873 19.133 12.667 -99.200 -91.000 PHE 231 1.000 29.612 20.245 11.395 -99.200 -91.000 PHE 232 1.000 26.166 21.831 8.501 -99.200 -91.000 HIS 233 0.900 20.033 18.217 16.733 -99.200 -91.000 HIS 235 0.900 16.133 21.870 17.310 -99.200 -91.000 TYR 238 0.840 11.030 28.061 6.552 -99.200 -91.000 TYR 254 0.840 21.950 36.482 3.156 -99.200 -91.000 TYR 256 0.840 23.296 28.012 -3.779 -99.200 -91.000 TYR 260 0.840 23.308 28.577 -9.060 -99.200 -91.000 PHE 268 1.000 14.922 30.713 5.749 -99.200 -91.000 HIS 275 0.900 23.710 33.925 11.974 -99.200 -91.000 TRP 280 1.040 35.398 24.054 6.931 -99.200 -91.000 TRP6 280 1.020 33.163 23.381 7.271 -99.200 -91.000 PHE 283 1.000 32.137 24.166 13.570 -99.200 -91.000 HIS 285 0.900 34.976 21.368 20.875 -99.200 -91.000 HIS 290 0.900 41.038 10.646 17.791 -99.200 -91.000 PHE 299 1.000 36.678 14.582 0.903 -99.200 -91.000 TYR 306 0.840 25.923 28.491 2.231 -99.200 -91.000 HIS 308 0.900 23.450 23.901 -7.641 -99.200 -91.000 HIS 320 0.900 41.081 16.667 -0.581 -99.200 -91.000 TYR 322 0.840 39.697 12.294 4.623 -99.200 -91.000 PHE 323 1.000 38.844 10.011 0.174 -99.200 -91.000 TYR 324 0.840 49.784 10.340 -1.828 -99.200 -91.000