============================================================================= 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 -1.412 32.757 32.527 -99.200 -91.000 HIS 28 0.900 2.432 51.879 35.541 -99.200 -91.000 TRP 38 1.040 22.806 45.170 42.634 -99.200 -91.000 TRP6 38 1.020 23.949 43.110 42.861 -99.200 -91.000 TYR 43 0.840 36.089 37.351 33.209 -99.200 -91.000 PHE 48 1.000 26.645 36.894 19.527 -99.200 -91.000 HIS 51 0.900 22.129 39.733 24.818 -99.200 -91.000 TYR 52 0.840 23.875 29.711 24.256 -99.200 -91.000 HIS 62 0.900 30.374 25.339 33.903 -99.200 -91.000 HIS 63 0.900 27.567 30.219 27.410 -99.200 -91.000 HIS 67 0.900 36.248 37.985 23.862 -99.200 -91.000 PHE 78 1.000 30.759 32.576 17.559 -99.200 -91.000 TRP 79 1.040 34.334 37.302 12.682 -99.200 -91.000 TRP6 79 1.020 35.635 35.591 11.793 -99.200 -91.000 TRP 91 1.040 31.285 27.859 16.553 -99.200 -91.000 TRP6 91 1.020 33.437 28.291 17.415 -99.200 -91.000 TRP 92 1.040 25.685 28.884 19.005 -99.200 -91.000 TRP6 92 1.020 25.507 31.051 19.931 -99.200 -91.000 TRP 98 1.040 16.271 28.970 21.054 -99.200 -91.000 TRP6 98 1.020 17.505 30.823 21.834 -99.200 -91.000 HIS 107 0.900 4.996 25.557 17.527 -99.200 -91.000 TRP 111 1.040 14.105 41.696 16.106 -99.200 -91.000 TRP6 111 1.020 12.732 41.883 14.201 -99.200 -91.000 TRP 113 1.040 18.723 35.839 23.725 -99.200 -91.000 TRP6 113 1.020 17.515 37.290 25.133 -99.200 -91.000 TRP 128 1.040 15.028 30.837 12.741 -99.200 -91.000 TRP6 128 1.020 16.744 31.230 11.165 -99.200 -91.000 HIS 130 0.900 20.614 34.255 8.917 -99.200 -91.000 TYR 131 0.840 21.661 42.778 14.990 -99.200 -91.000 TRP 147 1.040 6.576 36.642 15.400 -99.200 -91.000 TRP6 147 1.020 8.752 37.473 15.715 -99.200 -91.000 TYR 162 0.840 20.004 42.694 20.912 -99.200 -91.000 PHE 163 1.000 13.776 47.195 22.000 -99.200 -91.000 HIS 165 0.900 17.827 50.454 18.726 -99.200 -91.000 HIS 171 0.900 30.321 49.257 23.148 -99.200 -91.000 HIS 173 0.900 28.307 59.868 21.154 -99.200 -91.000 TYR 180 0.840 23.572 54.286 28.578 -99.200 -91.000 HIS 215 0.900 26.857 44.653 28.377 -99.200 -91.000 HIS 224 0.900 40.864 56.880 30.848 -99.200 -91.000 PHE 248 1.000 48.071 39.293 24.585 -99.200 -91.000 HIS 266 0.900 51.922 43.574 33.385 -99.200 -91.000 HIS 268 0.900 46.443 52.616 33.572 -99.200 -91.000 TYR 269 0.840 48.296 45.215 31.021 -99.200 -91.000 TRP 272 1.040 45.077 36.378 37.186 -99.200 -91.000 TRP6 272 1.020 43.848 38.319 36.595 -99.200 -91.000 TRP 281 1.040 36.376 37.646 37.500 -99.200 -91.000 TRP6 281 1.020 38.454 38.437 36.692 -99.200 -91.000 TYR 283 0.840 36.499 33.107 30.592 -99.200 -91.000 HIS 286 0.900 34.714 25.662 26.182 -99.200 -91.000 HIS 297 0.900 43.738 47.660 36.454 -99.200 -91.000 TRP 300 1.040 42.599 52.657 32.004 -99.200 -91.000 TRP6 300 1.020 44.363 53.784 30.920 -99.200 -91.000 PHE 304 1.000 42.777 42.676 17.533 -99.200 -91.000 HIS 320 0.900 29.752 45.417 26.942 -99.200 -91.000 TYR 322 0.840 35.991 47.948 31.446 -99.200 -91.000 PHE 333 1.000 14.451 39.232 37.029 -99.200 -91.000 PHE 349 1.000 18.663 38.007 39.785 -99.200 -91.000 TYR 355 0.840 17.295 27.039 31.927 -99.200 -91.000