============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 -1.224 32.909 32.522 -99.200 -91.000 HIS 28 0.900 2.507 51.901 35.771 -99.200 -91.000 TRP 38 1.040 22.863 45.133 42.642 -99.200 -91.000 TRP6 38 1.020 23.981 43.059 42.845 -99.200 -91.000 TYR 43 0.840 36.187 37.394 33.187 -99.200 -91.000 PHE 48 1.000 26.584 36.952 19.615 -99.200 -91.000 HIS 51 0.900 22.193 39.694 24.872 -99.200 -91.000 TYR 52 0.840 23.906 29.715 24.276 -99.200 -91.000 HIS 62 0.900 30.372 25.251 33.856 -99.200 -91.000 HIS 63 0.900 27.640 30.235 27.491 -99.200 -91.000 HIS 67 0.900 36.289 38.119 23.899 -99.200 -91.000 PHE 78 1.000 30.746 32.746 17.658 -99.200 -91.000 TRP 79 1.040 34.204 37.958 12.808 -99.200 -91.000 TRP6 79 1.020 35.528 36.341 11.730 -99.200 -91.000 TRP 91 1.040 31.333 28.114 16.516 -99.200 -91.000 TRP6 91 1.020 33.483 28.575 17.358 -99.200 -91.000 TRP 92 1.040 25.769 28.985 19.005 -99.200 -91.000 TRP6 92 1.020 25.541 31.113 19.973 -99.200 -91.000 TRP 98 1.040 16.291 29.033 20.995 -99.200 -91.000 TRP6 98 1.020 17.548 30.840 21.831 -99.200 -91.000 HIS 107 0.900 4.972 25.682 17.529 -99.200 -91.000 TRP 111 1.040 13.944 41.844 16.010 -99.200 -91.000 TRP6 111 1.020 12.586 41.986 14.080 -99.200 -91.000 TRP 113 1.040 18.793 35.818 23.742 -99.200 -91.000 TRP6 113 1.020 17.608 37.316 25.117 -99.200 -91.000 TRP 128 1.040 15.038 30.927 12.689 -99.200 -91.000 TRP6 128 1.020 16.796 31.288 11.143 -99.200 -91.000 HIS 130 0.900 20.681 34.459 8.876 -99.200 -91.000 TYR 131 0.840 21.480 42.805 15.267 -99.200 -91.000 TRP 147 1.040 6.592 36.757 15.426 -99.200 -91.000 TRP6 147 1.020 8.788 37.560 15.662 -99.200 -91.000 TYR 162 0.840 20.049 42.857 20.944 -99.200 -91.000 PHE 163 1.000 13.844 47.382 22.122 -99.200 -91.000 HIS 165 0.900 17.895 50.792 18.912 -99.200 -91.000 HIS 171 0.900 30.343 49.543 23.349 -99.200 -91.000 HIS 173 0.900 28.199 60.027 21.296 -99.200 -91.000 TYR 180 0.840 23.666 54.423 28.679 -99.200 -91.000 HIS 215 0.900 26.958 44.650 28.314 -99.200 -91.000 HIS 224 0.900 41.061 56.992 30.982 -99.200 -91.000 PHE 248 1.000 48.190 39.429 24.562 -99.200 -91.000 HIS 266 0.900 51.993 43.700 33.406 -99.200 -91.000 HIS 268 0.900 46.546 52.679 33.750 -99.200 -91.000 TYR 269 0.840 48.350 45.310 31.061 -99.200 -91.000 TRP 272 1.040 45.267 36.421 37.187 -99.200 -91.000 TRP6 272 1.020 44.005 38.341 36.652 -99.200 -91.000 TRP 281 1.040 36.498 37.671 37.472 -99.200 -91.000 TRP6 281 1.020 38.576 38.430 36.627 -99.200 -91.000 TYR 283 0.840 36.506 33.169 30.645 -99.200 -91.000 HIS 286 0.900 34.882 25.812 26.144 -99.200 -91.000 HIS 297 0.900 43.811 47.759 36.582 -99.200 -91.000 TRP 300 1.040 42.702 52.670 32.157 -99.200 -91.000 TRP6 300 1.020 44.412 53.869 31.060 -99.200 -91.000 PHE 304 1.000 42.832 42.847 17.622 -99.200 -91.000 HIS 320 0.900 29.935 45.711 27.091 -99.200 -91.000 TYR 322 0.840 36.0