============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 1 0.840 51.188 23.448 52.065 -99.200 -91.000 TYR 3 0.840 51.417 37.510 48.797 -99.200 -91.000 TYR 11 0.840 31.164 37.027 47.743 -99.200 -91.000 TRP 12 1.040 26.874 39.371 50.579 -99.200 -91.000 TRP6 12 1.020 26.907 40.342 48.416 -99.200 -91.000 PHE 27 1.000 44.896 25.624 41.648 -99.200 -91.000 HIS 31 0.900 43.506 26.700 47.215 -99.200 -91.000 HIS 38 0.900 37.928 27.948 56.996 -99.200 -91.000 HIS 41 0.900 29.147 33.974 52.915 -99.200 -91.000 TYR 42 0.840 24.149 24.932 53.918 -99.200 -91.000 TRP 48 1.040 33.286 15.429 35.900 -99.200 -91.000 TRP6 48 1.020 32.677 14.821 33.693 -99.200 -91.000 HIS 53 0.900 45.107 17.925 46.097 -99.200 -91.000 PHE 59 1.000 35.641 20.660 49.528 -99.200 -91.000 PHE 63 1.000 31.988 17.233 46.186 -99.200 -91.000 HIS 64 0.900 24.207 18.478 46.222 -99.200 -91.000 HIS 83 0.900 25.742 36.385 46.190 -99.200 -91.000 PHE 85 1.000 31.616 33.073 44.210 -99.200 -91.000 PHE 96 1.000 41.920 18.604 28.329 -99.200 -91.000 HIS 101 0.900 41.669 22.912 19.491 -99.200 -91.000 TYR 106 0.840 28.410 18.094 24.229 -99.200 -91.000 PHE 113 1.000 25.742 28.787 26.092 -99.200 -91.000 PHE 127 1.000 26.492 31.901 36.741 -99.200 -91.000 PHE 128 1.000 34.290 34.360 39.146 -99.200 -91.000 TYR 129 0.840 32.265 31.604 32.339 -99.200 -91.000 TYR 136 0.840 42.486 39.388 26.979 -99.200 -91.000 PHE 139 1.000 44.159 40.555 16.287 -99.200 -91.000 TRP 155 1.040 34.593 40.981 22.371 -99.200 -91.000 TRP6 155 1.020 33.591 39.327 21.028 -99.200 -91.000 PHE 163 1.000 40.130 26.926 28.406 -99.200 -91.000 HIS 176 0.900 23.793 39.453 24.753 -99.200 -91.000 TYR 177 0.840 20.791 33.564 30.607 -99.200 -91.000 PHE 181 1.000 16.665 36.359 30.805 -99.200 -91.000 PHE 190 1.000 39.951 32.624 37.484 -99.200 -91.000 HIS 191 0.900 45.790 37.403 32.231 -99.200 -91.000 TYR 194 0.840 52.058 30.289 40.699 -99.200 -91.000 PHE 197 1.000 44.692 22.039 48.544 -99.200 -91.000 TRP 200 1.040 51.045 17.046 41.663 -99.200 -91.000 TRP6 200 1.020 52.580 15.277 41.481 -99.200 -91.000 PHE 211 1.000 58.691 25.113 32.739 -99.200 -91.000 PHE 222 1.000 62.856 22.083 33.311 -99.200 -91.000 TRP 225 1.040 56.157 20.098 25.576 -99.200 -91.000 TRP6 225 1.020 54.034 20.091 26.635 -99.200 -91.000 PHE 234 1.000 53.561 31.094 34.225 -99.200 -91.000 PHE 236 1.000 50.488 31.076 46.044 -99.200 -91.000 PHE 252 1.000 33.734 46.904 35.397 -99.200 -91.000 PHE 276 1.000 62.099 27.775 43.799 -99.200 -91.000 HIS 284 0.900 68.036 17.233 25.776 -99.200 -91.000 HIS 285 0.900 65.260 25.325 25.185 -99.200 -91.000 TRP 308 1.040 43.850 42.826 45.726 -99.200 -91.000 TRP6 308 1.020 43.683 41.160 44.072 -99.200 -91.000 TYR 322 0.840 61.281 22.609 43.782 -99.200 -91.000 PHE 323 1.000 61.262 23.463 48.688 -99.200 -91.000 TRP 324 1.040 50.772 20.938 48.013 -99.200 -91.000 TRP6 324 1.020 49.938 20.216 45.922 -99.200 -91.000 TYR 342 0.840 55.442 11.427 38.705 -99.200 -91.000