============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 3 0.900 10.024 75.219 34.221 -99.200 -91.000 TYR 9 0.840 7.093 64.497 29.458 -99.200 -91.000 TYR 17 0.840 13.884 65.635 39.219 -99.200 -91.000 PHE 24 1.000 19.817 81.521 28.573 -99.200 -91.000 PHE 26 1.000 22.223 71.177 27.286 -99.200 -91.000 TYR 30 0.840 23.698 79.128 25.231 -99.200 -91.000 PHE 32 1.000 16.165 78.096 17.389 -99.200 -91.000 TRP 35 1.040 21.392 77.651 15.412 -99.200 -91.000 TRP6 35 1.020 19.621 76.838 14.088 -99.200 -91.000 TRP 39 1.040 24.032 82.120 10.091 -99.200 -91.000 TRP6 39 1.020 21.830 81.647 10.798 -99.200 -91.000 TRP 41 1.040 31.658 85.291 16.702 -99.200 -91.000 TRP6 41 1.020 31.126 83.474 18.099 -99.200 -91.000 PHE 67 1.000 12.353 82.248 20.156 -99.200 -91.000 HIS 79 0.900 17.030 72.163 6.461 -99.200 -91.000 HIS 84 0.900 15.366 80.050 14.044 -99.200 -91.000 HIS 86 0.900 12.272 83.925 4.198 -99.200 -91.000 PHE 88 1.000 20.542 87.277 11.956 -99.200 -91.000 HIS 90 0.900 10.190 89.720 7.471 -99.200 -91.000 HIS 100 0.900 23.909 78.749 6.213 -99.200 -91.000 TYR 107 0.840 29.307 78.809 10.551 -99.200 -91.000 PHE 138 1.000 31.907 63.974 56.875 -99.200 -91.000 PHE 150 1.000 29.646 48.042 58.121 -99.200 -91.000 HIS 152 0.900 32.739 39.385 51.753 -99.200 -91.000 PHE 153 1.000 25.721 46.846 55.316 -99.200 -91.000 TRP 168 1.040 31.860 57.679 50.010 -99.200 -91.000 TRP6 168 1.020 30.900 58.658 51.951 -99.200 -91.000 PHE 188 1.000 33.614 76.414 16.308 -99.200 -91.000 PHE 201 1.000 32.604 78.354 3.890 -99.200 -91.000 PHE 205 1.000 37.333 83.130 1.451 -99.200 -91.000 HIS 210 0.900 46.963 81.652 3.953 -99.200 -91.000 PHE 225 1.000 34.928 75.120 20.957 -99.200 -91.000 PHE 229 1.000 36.783 67.370 15.270 -99.200 -91.000 TYR 236 0.840 29.928 67.219 17.155 -99.200 -91.000 HIS 256 0.900 23.202 53.619 42.182 -99.200 -91.000 PHE 275 1.000 19.796 67.526 62.181 -99.200 -91.000 TYR 277 0.840 12.308 56.962 65.187 -99.200 -91.000 HIS 293 0.900 17.491 58.961 31.958 -99.200 -91.000 TRP 309 1.040 24.473 53.601 7.341 -99.200 -91.000 TRP6 309 1.020 22.373 53.406 6.275 -99.200 -91.000 PHE 310 1.000 29.222 55.270 2.538 -99.200 -91.000 PHE 328 1.000 26.848 68.099 29.355 -99.200 -91.000 TYR 348 0.840 22.993 61.288 64.541 -99.200 -91.000 PHE 362 1.000 32.063 38.191 68.664 -99.200 -91.000 HIS 383 0.900 43.060 30.305 67.939 -99.200 -91.000 TYR 415 0.840 44.302 30.673 79.680 -99.200 -91.000 PHE 416 1.000 41.596 34.574 78.422 -99.200 -91.000 HIS 420 0.900 41.478 39.380 84.249 -99.200 -91.000 HIS 425 0.900 47.138 50.616 75.209 -99.200 -91.000 PHE 432 1.000 41.824 46.565 67.871 -99.200 -91.000 PHE 443 1.000 42.398 61.328 48.335 -99.200 -91.000 TYR 449 0.840 43.928 70.064 51.059 -99.200 -91.000 TYR 455 0.840 38.622 73.276 39.045 -99.200 -91.000