============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. TRP 9 1.040 0.595 8.578 96.833 -99.200 -91.000 TRP6 9 1.020 1.872 10.157 95.652 -99.200 -91.000 TRP 10 1.040 0.995 14.886 97.292 -99.200 -91.000 TRP6 10 1.020 3.037 14.965 96.113 -99.200 -91.000 HIS 14 0.900 8.004 10.848 105.098 -99.200 -91.000 TRP 18 1.040 16.878 3.939 97.412 -99.200 -91.000 TRP6 18 1.020 17.057 5.910 98.700 -99.200 -91.000 PHE 25 1.000 20.407 0.872 95.003 -99.200 -91.000 PHE 29 1.000 15.440 12.370 92.314 -99.200 -91.000 TRP 30 1.040 6.893 10.689 93.237 -99.200 -91.000 TRP6 30 1.020 8.137 9.095 94.433 -99.200 -91.000 TRP 31 1.040 7.910 20.545 93.646 -99.200 -91.000 TRP6 31 1.020 6.590 21.943 92.275 -99.200 -91.000 TYR 40 0.840 -8.100 23.682 89.081 -99.200 -91.000 TRP 47 1.040 13.701 22.856 83.627 -99.200 -91.000 TRP6 47 1.020 13.760 21.501 81.686 -99.200 -91.000 TYR 49 0.840 22.345 21.568 88.477 -99.200 -91.000 HIS 56 0.900 27.697 13.297 83.887 -99.200 -91.000 HIS 57 0.900 23.487 12.631 82.224 -99.200 -91.000 TRP 71 1.040 4.548 19.043 88.424 -99.200 -91.000 TRP6 71 1.020 5.009 19.592 86.170 -99.200 -91.000 TRP 73 1.040 13.705 13.432 85.838 -99.200 -91.000 TRP6 73 1.020 15.782 13.168 86.946 -99.200 -91.000 TRP 81 1.040 25.988 10.229 93.066 -99.200 -91.000 TRP6 81 1.020 24.170 11.378 94.014 -99.200 -91.000 TYR 85 0.840 16.907 15.814 95.659 -99.200 -91.000 PHE 87 1.000 12.584 18.055 93.329 -99.200 -91.000 PHE 96 1.000 18.290 23.514 79.826 -99.200 -91.000 TRP 110 1.040 21.853 23.035 83.542 -99.200 -91.000 TRP6 110 1.020 19.777 22.288 84.376 -99.200 -91.000 TRP 127 1.040 23.411 21.716 101.943 -99.200 -91.000 TRP6 127 1.020 22.727 19.468 101.704 -99.200 -91.000 HIS 133 0.900 22.106 25.223 93.333 -99.200 -91.000 TRP 148 1.040 29.792 13.385 109.007 -99.200 -91.000 TRP6 148 1.020 28.535 15.291 109.596 -99.200 -91.000 TRP 163 1.040 36.178 39.105 115.890 -99.200 -91.000 TRP6 163 1.020 37.039 38.246 113.879 -99.200 -91.000 TRP 175 1.040 28.031 28.866 116.455 -99.200 -91.000 TRP6 175 1.020 27.948 30.095 114.439 -99.200 -91.000 PHE 177 1.000 31.760 21.030 120.205 -99.200 -91.000 PHE 195 1.000 26.836 23.711 105.129 -99.200 -91.000 TRP 196 1.040 31.458 23.289 107.721 -99.200 -91.000 TRP6 196 1.020 30.775 21.259 106.690 -99.200 -91.000 TRP 202 1.040 27.354 22.073 117.386 -99.200 -91.000 TRP6 202 1.020 29.133 23.560 116.954 -99.200 -91.000 HIS 210 0.900 32.816 7.180 123.761 -99.200 -91.000 TYR 219 0.840 37.036 20.650 117.025 -99.200 -91.000 HIS 229 0.900 30.363 41.315 104.516 -99.200 -91.000 HIS 232 0.900 37.128 42.437 100.506 -99.200 -91.000 PHE 240 1.000 38.879 35.800 107.518 -99.200 -91.000 TRP 241 1.040 43.424 33.976 106.561 -99.200 -91.000 TRP6 241 1.020 42.628 32.259 107.965 -99.200 -91.000 PHE 258 1.000 43.881 28.951 121.040 -99.200 -91.000 PHE 272 1.000 35.490 31.932 96.538 -99.200 -91.000 TYR 279 0.840 46.491 34.723 101.834 -99.200 -91.000 HIS 283 0.900 50.855 34.777 102.268 -99.200 -91.000 TRP 284 1.040 50.273 35.735 108.890 -99.200 -91.000 TRP6 284 1.020 48.739 35.937 107.096 -99.200 -91.000 PHE 288 1.000 46.397 30.382 111.431 -99.200 -91.000 TYR 298 0.840 43.903 25.700 96.360 -99.200 -91.000 TRP 299 1.040 38.559 29.930 90.095 -99.200 -91.000 TRP6 299 1.020 37.134 28.502 91.312 -99.200 -91.000 TRP 300 1.040 39.465 34.344 93.706 -99.200 -91.000 TRP6 300 1.020 40.897 36.071 94.426 -99.200 -91.000 HIS 302 0.900 43.436 34.884 86.504 -99.200 -91.000 TYR 344 0.840 50.317 16.168 94.967 -99.200 -91.000 HIS 348 0.900 58.621 22.337 92.818 -99.200 -91.000 PHE 355 1.000 48.126 12.824 105.607 -99.200 -91.000 TRP 356 1.040 46.635 14.106 95.127 -99.200 -91.000 TRP6 356 1.020 45.879 16.218 94.374 -99.200 -91.000 HIS 363 0.900 32.549 23.454 94.756 -99.200 -91.000 TRP 368 1.040 33.078 19.766 99.949 -99.200 -91.000 TRP6 368 1.020 32.106 21.907 99.671 -99.200 -91.000 TRP 379 1.040 44.760 17.779 115.391 -99.200 -91.000 TRP6 379 1.020 42.502 18.416 115.625 -99.200 -91.000 PHE 383 1.000 45.192 10.081 118.735 -99.200 -91.000 HIS 384 0.900 53.304 11.979 120.607 -99.200 -91.000