============================================================================= 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 66.529 31.978 54.999 -99.200 -91.000 HIS 28 0.900 63.082 50.976 52.382 -99.200 -91.000 TRP 38 1.040 42.680 44.791 45.178 -99.200 -91.000 TRP6 38 1.020 41.507 42.756 44.899 -99.200 -91.000 TYR 43 0.840 29.217 36.986 54.360 -99.200 -91.000 PHE 48 1.000 38.867 35.968 67.963 -99.200 -91.000 HIS 51 0.900 43.215 38.825 62.746 -99.200 -91.000 TYR 52 0.840 41.337 28.812 63.139 -99.200 -91.000 HIS 62 0.900 34.766 24.841 53.353 -99.200 -91.000 HIS 63 0.900 37.722 29.437 59.927 -99.200 -91.000 HIS 67 0.900 29.146 37.461 63.608 -99.200 -91.000 PHE 78 1.000 34.591 31.931 69.693 -99.200 -91.000 TRP 79 1.040 31.307 37.030 74.842 -99.200 -91.000 TRP6 79 1.020 29.579 35.644 75.648 -99.200 -91.000 TRP 91 1.040 33.982 27.328 70.684 -99.200 -91.000 TRP6 91 1.020 31.822 27.790 69.867 -99.200 -91.000 TRP 92 1.040 39.482 27.838 68.375 -99.200 -91.000 TRP6 92 1.020 39.650 30.028 67.527 -99.200 -91.000 TRP 98 1.040 48.941 27.941 66.520 -99.200 -91.000 TRP6 98 1.020 47.638 29.717 65.679 -99.200 -91.000 HIS 107 0.900 60.409 24.519 70.008 -99.200 -91.000 TRP 111 1.040 51.163 40.634 71.323 -99.200 -91.000 TRP6 111 1.020 52.460 40.996 73.247 -99.200 -91.000 TRP 113 1.040 46.550 34.717 63.970 -99.200 -91.000 TRP6 113 1.020 47.713 36.292 62.659 -99.200 -91.000 TRP 128 1.040 50.817 29.607 75.163 -99.200 -91.000 TRP6 128 1.020 49.201 30.080 76.824 -99.200 -91.000 HIS 130 0.900 45.195 33.057 78.869 -99.200 -91.000 TYR 131 0.840 43.619 41.373 72.667 -99.200 -91.000 TRP 147 1.040 58.446 35.382 72.182 -99.200 -91.000 TRP6 147 1.020 56.275 36.187 71.765 -99.200 -91.000 TYR 162 0.840 45.375 41.820 66.724 -99.200 -91.000 PHE 163 1.000 51.617 46.232 65.868 -99.200 -91.000 HIS 165 0.900 47.592 49.605 69.075 -99.200 -91.000 HIS 171 0.900 34.960 48.810 64.530 -99.200 -91.000 HIS 173 0.900 37.515 58.883 66.986 -99.200 -91.000 TYR 180 0.840 41.901 53.596 59.430 -99.200 -91.000 HIS 215 0.900 38.421 44.024 59.402 -99.200 -91.000 HIS 224 0.900 23.881 56.281 56.934 -99.200 -91.000 PHE 248 1.000 17.236 38.810 62.934 -99.200 -91.000 HIS 266 0.900 13.483 43.454 54.411 -99.200 -91.000 HIS 268 0.900 19.220 52.411 54.046 -99.200 -91.000 TYR 269 0.840 17.060 44.897 56.720 -99.200 -91.000 TRP 272 1.040 20.167 36.270 50.203 -99.200 -91.000 TRP6 272 1.020 21.432 38.158 50.841 -99.200 -91.000 TRP 281 1.040 28.902 37.505 50.052 -99.200 -91.000 TRP6 281 1.020 26.839 38.246 50.896 -99.200 -91.000 TYR 283 0.840 28.815 32.732 56.768 -99.200 -91.000 HIS 286 0.900 30.358 25.215 60.985 -99.200 -91.000 HIS 297 0.900 21.638 47.508 51.197 -99.200 -91.000 TRP 300 1.040 22.819 52.371 55.864 -99.200 -91.000 TRP6 300 1.020 21.056 53.435 57.015 -99.200 -91.000 PHE 304 1.000 22.635 41.722 69.859 -99.200 -91.000 HIS 320 0.900 35.432 44.970 60.788 -99.200 -91.000 TYR 322 0.840 29.393 47.495 56.179 -99.200 -91.000 PHE 333 1.000 50.946 38.593 50.688 -99.200 -91.000 PHE 349 1.000 46.619 37.437 47.816 -99.200 -91.000 TYR 355 0.840 47.722 26.305 55.470 -99.200 -91.000