============================================================================= 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 -1.389 32.711 32.629 -99.200 -91.000 HIS 28 0.900 2.487 51.803 35.494 -99.200 -91.000 TRP 38 1.040 22.909 45.081 42.566 -99.200 -91.000 TRP6 38 1.020 23.991 43.018 42.945 -99.200 -91.000 TYR 43 0.840 36.120 37.283 33.145 -99.200 -91.000 PHE 48 1.000 26.554 36.813 19.609 -99.200 -91.000 HIS 51 0.900 22.338 39.608 24.873 -99.200 -91.000 TYR 52 0.840 23.869 29.537 24.287 -99.200 -91.000 HIS 62 0.900 30.021 25.086 33.880 -99.200 -91.000 HIS 63 0.900 27.510 30.210 27.496 -99.200 -91.000 HIS 67 0.900 36.300 37.877 23.892 -99.200 -91.000 PHE 78 1.000 30.754 32.505 17.582 -99.200 -91.000 TRP 79 1.040 34.302 37.614 12.992 -99.200 -91.000 TRP6 79 1.020 35.541 35.946 11.901 -99.200 -91.000 TRP 91 1.040 31.279 27.715 16.579 -99.200 -91.000 TRP6 91 1.020 33.424 28.247 17.424 -99.200 -91.000 TRP 92 1.040 25.561 28.729 18.988 -99.200 -91.000 TRP6 92 1.020 25.414 30.897 19.883 -99.200 -91.000 TRP 98 1.040 16.260 28.870 21.095 -99.200 -91.000 TRP6 98 1.020 17.417 30.742 21.925 -99.200 -91.000 HIS 107 0.900 5.034 25.387 17.711 -99.200 -91.000 TRP 111 1.040 14.215 41.684 16.226 -99.200 -91.000 TRP6 111 1.020 12.937 41.938 14.254 -99.200 -91.000 TRP 113 1.040 18.611 35.663 23.646 -99.200 -91.000 TRP6 113 1.020 17.549 37.213 25.068 -99.200 -91.000 TRP 128 1.040 15.037 30.605 12.522 -99.200 -91.000 TRP6 128 1.020 16.868 30.932 11.056 -99.200 -91.000 HIS 130 0.900 20.554 34.156 8.641 -99.200 -91.000 TYR 131 0.840 21.807 42.639 14.851 -99.200 -91.000 TRP 147 1.040 6.437 36.729 15.352 -99.200 -91.000 TRP6 147 1.020 8.660 37.413 15.729 -99.200 -91.000 TYR 162 0.840 20.105 42.643 21.026 -99.200 -91.000 PHE 163 1.000 13.815 47.126 21.998 -99.200 -91.000 HIS 165 0.900 17.633 50.480 18.743 -99.200 -91.000 HIS 171 0.900 30.014 49.285 23.093 -99.200 -91.000 HIS 173 0.900 28.340 60.055 21.311 -99.200 -91.000 TYR 180 0.840 23.597 54.215 28.552 -99.200 -91.000 HIS 215 0.900 26.932 44.580 28.545 -99.200 -91.000 HIS 224 0.900 40.976 56.760 30.982 -99.200 -91.000 PHE 248 1.000 48.174 39.172 24.576 -99.200 -91.000 HIS 266 0.900 52.184 43.542 33.390 -99.200 -91.000 HIS 268 0.900 46.805 52.439 33.317 -99.200 -91.000 TYR 269 0.840 48.415 45.020 31.010 -99.200 -91.000 TRP 272 1.040 45.041 36.306 37.187 -99.200 -91.000 TRP6 272 1.020 43.917 38.318 36.726 -99.200 -91.000 TRP 281 1.040 36.292 37.539 37.457 -99.200 -91.000 TRP6 281 1.020 38.404 38.338 36.752 -99.200 -91.000 TYR 283 0.840 36.484 33.026 30.679 -99.200 -91.000 HIS 286 0.900 34.526 25.475 26.240 -99.200 -91.000 HIS 297 0.900 43.705 47.598 36.363 -99.200 -91.000 TRP 300 1.040 42.709 52.581 31.989 -99.200 -91.000 TRP6 300 1.020 44.455 53.658 30.804 -99.200 -91.000 PHE 304 1.000 42.691 42.593 17.469 -99.200 -91.000 HIS 320 0.900 29.699 45.429 26.945 -99.200 -91.000 TYR 322 0.840 36.040 47.811 31.474 -99.200 -91.000 PHE 333 1.000 14.615 39.199 37.115 -99.200 -91.000 PHE 349 1.000 18.757 37.858 39.813 -99.200 -91.000 TYR 355 0.840 17.357 26.946 31.913 -99.200 -91.000