============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 7 1.000 15.164 7.315 20.992 -99.200 -91.000 TYR 26 0.840 11.081 8.887 36.124 -99.200 -91.000 TRP 29 1.040 9.068 11.342 32.600 -99.200 -91.000 TRP6 29 1.020 7.259 12.535 31.655 -99.200 -91.000 HIS 38 0.900 24.640 24.089 32.022 -99.200 -91.000 HIS 40 0.900 28.866 21.787 34.716 -99.200 -91.000 PHE 45 1.000 29.979 11.453 39.997 -99.200 -91.000 PHE 49 1.000 32.538 5.800 37.127 -99.200 -91.000 PHE 50 1.000 31.828 10.024 44.416 -99.200 -91.000 TYR 57 0.840 41.664 5.285 41.883 -99.200 -91.000 TYR 71 0.840 33.722 13.431 53.444 -99.200 -91.000 TYR 72 0.840 34.206 11.892 48.696 -99.200 -91.000 PHE 74 1.000 24.744 20.830 47.251 -99.200 -91.000 PHE 84 1.000 27.197 21.895 42.423 -99.200 -91.000 PHE 95 1.000 37.551 14.625 38.601 -99.200 -91.000 HIS 96 0.900 45.157 7.625 42.031 -99.200 -91.000 TYR 98 0.840 46.602 11.438 32.896 -99.200 -91.000 HIS 107 0.900 30.737 2.678 33.281 -99.200 -91.000 PHE 110 1.000 25.502 1.520 27.993 -99.200 -91.000 TYR 113 0.840 22.225 3.442 23.519 -99.200 -91.000 PHE 121 1.000 28.310 13.975 28.724 -99.200 -91.000 TYR 123 0.840 37.209 18.406 29.631 -99.200 -91.000 PHE 127 1.000 35.848 20.110 39.426 -99.200 -91.000 PHE 130 1.000 41.100 20.780 42.420 -99.200 -91.000 TYR 132 0.840 44.291 12.401 43.262 -99.200 -91.000 HIS 140 0.900 40.519 17.525 24.762 -99.200 -91.000 HIS 156 0.900 29.606 7.403 15.161 -99.200 -91.000 HIS 159 0.900 25.020 11.522 15.827 -99.200 -91.000 HIS 169 0.900 39.215 24.723 39.765 -99.200 -91.000 PHE 180 1.000 42.950 21.747 27.141 -99.200 -91.000 HIS 184 0.900 43.806 20.085 22.889 -99.200 -91.000 PHE 188 1.000 37.453 21.366 24.485 -99.200 -91.000 PHE 191 1.000 36.344 29.306 27.234 -99.200 -91.000 HIS 193 0.900 33.118 31.794 34.964 -99.200 -91.000 HIS 196 0.900 32.999 30.658 44.136 -99.200 -91.000 TYR 203 0.840 37.872 37.147 34.104 -99.200 -91.000 PHE 207 1.000 34.395 34.552 28.609 -99.200 -91.000 TYR 209 0.840 42.555 34.403 21.033 -99.200 -91.000 HIS 220 0.900 27.703 27.368 34.218 -99.200 -91.000 TYR 234 0.840 20.779 44.240 31.866 -99.200 -91.000 HIS 247 0.900 22.224 26.730 36.079 -99.200 -91.000 HIS 285 0.900 13.203 26.290 37.581 -99.200 -91.000 TYR 291 0.840 6.843 26.325 26.864 -99.200 -91.000 PHE 306 1.000 22.686 18.849 41.312 -99.200 -91.000 TYR 314 0.840 12.813 15.953 29.446 -99.200 -91.000 TYR 318 0.840 2.954 14.689 34.310 -99.200 -91.000 HIS 320 0.900 6.909 19.249 42.098 -99.200 -91.000 PHE 323 1.000 7.216 23.422 31.444 -99.200 -91.000 PHE 328 1.000 8.456 17.687 29.392 -99.200 -91.000 TRP 332 1.040 12.221 26.353 20.552 -99.200 -91.000 TRP6 332 1.020 10.925 26.832 22.467 -99.200 -91.000 PHE 338 1.000 27.111 26.654 21.427 -99.200 -91.000 TYR 350 0.840 16.245 10.185 16.949 -99.200 -91.000 PHE 351 1.000 13.683 16.424 17.749 -99.200 -91.000