============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 22 0.900 9.200 105.110 74.166 -99.200 -91.000 TYR 38 0.840 28.983 106.313 57.826 -99.200 -91.000 HIS 72 0.900 7.435 96.161 42.425 -99.200 -91.000 PHE 79 1.000 16.122 80.914 31.393 -99.200 -91.000 TYR 100 0.840 9.046 103.510 52.442 -99.200 -91.000 TYR 122 0.840 22.004 109.007 66.099 -99.200 -91.000 HIS 130 0.900 32.661 96.696 80.353 -99.200 -91.000 TYR 138 0.840 29.756 97.198 83.715 -99.200 -91.000 PHE 141 1.000 27.775 105.884 76.391 -99.200 -91.000 TYR 154 0.840 16.846 90.625 79.788 -99.200 -91.000 PHE 161 1.000 30.664 90.172 58.814 -99.200 -91.000 HIS 162 0.900 32.746 95.064 58.824 -99.200 -91.000 PHE 177 1.000 27.512 76.576 60.838 -99.200 -91.000 TYR 181 0.840 28.227 83.332 47.482 -99.200 -91.000 PHE 183 1.000 29.491 85.979 42.142 -99.200 -91.000 TRP 185 1.040 25.048 91.640 43.239 -99.200 -91.000 TRP6 185 1.020 22.784 91.843 43.907 -99.200 -91.000 HIS 197 0.900 4.602 96.063 35.654 -99.200 -91.000 TYR 201 0.840 16.046 89.336 41.182 -99.200 -91.000 HIS 204 0.900 24.584 88.781 28.482 -99.200 -91.000 PHE 208 1.000 22.323 89.741 39.527 -99.200 -91.000 TYR 221 0.840 18.467 100.542 36.150 -99.200 -91.000 TYR 222 0.840 21.770 96.556 43.250 -99.200 -91.000 TRP 234 1.040 33.526 99.335 37.052 -99.200 -91.000 TRP6 234 1.020 32.433 98.043 35.404 -99.200 -91.000 PHE 239 1.000 25.639 100.348 36.378 -99.200 -91.000 TRP 240 1.040 23.883 104.934 32.708 -99.200 -91.000 TRP6 240 1.020 22.061 104.020 33.887 -99.200 -91.000 PHE 271 1.000 29.469 85.565 60.113 -99.200 -91.000 HIS 278 0.900 28.358 84.531 76.407 -99.200 -91.000 PHE 282 1.000 18.816 87.750 74.712 -99.200 -91.000 HIS 289 0.900 20.864 87.002 60.382 -99.200 -91.000 TYR 310 0.840 7.379 93.757 70.491 -99.200 -91.000 TYR 317 0.840 11.995 93.924 80.788 -99.200 -91.000 TYR 328 0.840 17.065 86.204 69.495 -99.200 -91.000 TRP 337 1.040 21.257 77.469 59.460 -99.200 -91.000 TRP6 337 1.020 23.092 77.636 57.982 -99.200 -91.000 PHE 342 1.000 14.531 82.552 47.292 -99.200 -91.000 TRP 344 1.040 24.216 78.046 47.862 -99.200 -91.000 TRP6 344 1.020 22.892 76.152 47.369 -99.200 -91.000 TRP 345 1.040 18.184 77.209 43.593 -99.200 -91.000 TRP6 345 1.020 16.559 78.501 42.446 -99.200 -91.000 HIS 351 0.900 25.056 86.487 41.238 -99.200 -91.000 PHE 353 1.000 28.853 80.972 41.138 -99.200 -91.000 PHE 359 1.000 26.815 67.726 34.769 -99.200 -91.000 TYR 370 0.840 11.742 71.339 37.833 -99.200 -91.000 TYR 371 0.840 13.811 74.638 40.974 -99.200 -91.000 TYR 385 0.840 11.693 87.983 45.319 -99.200 -91.000 TYR 390 0.840 8.066 87.541 60.599 -99.200 -91.000