============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. HIS 3 0.900 33.972 52.494 23.488 -99.200 -91.000 TYR 25 0.840 45.014 30.077 37.895 -99.200 -91.000 TYR 26 0.840 43.275 29.218 42.297 -99.200 -91.000 HIS 37 0.900 37.388 26.150 26.643 -99.200 -91.000 PHE 41 1.000 55.142 27.994 26.236 -99.200 -91.000 HIS 46 0.900 47.668 29.384 27.145 -99.200 -91.000 HIS 53 0.900 35.270 28.099 30.785 -99.200 -91.000 PHE 55 1.000 47.078 32.664 32.497 -99.200 -91.000 HIS 59 0.900 44.204 26.599 30.434 -99.200 -91.000 TYR 81 0.840 67.808 34.445 37.953 -99.200 -91.000 HIS 87 0.900 48.125 42.040 32.565 -99.200 -91.000 PHE 94 1.000 55.674 34.198 41.952 -99.200 -91.000 PHE 116 1.000 53.562 43.302 41.097 -99.200 -91.000 HIS 129 0.900 73.090 31.549 37.532 -99.200 -91.000 HIS 146 0.900 49.796 45.644 23.907 -99.200 -91.000 TYR 156 0.840 62.199 27.840 29.185 -99.200 -91.000 HIS 199 0.900 64.155 22.315 45.628 -99.200 -91.000 PHE 209 1.000 67.104 46.153 34.246 -99.200 -91.000 TYR 240 0.840 63.099 46.460 37.939 -99.200 -91.000 TRP 241 1.040 60.345 53.639 34.597 -99.200 -91.000 TRP6 241 1.020 62.269 54.400 33.425 -99.200 -91.000 HIS 247 0.900 72.525 53.543 42.294 -99.200 -91.000 TYR 248 0.840 72.064 55.102 37.734 -99.200 -91.000 PHE 263 1.000 46.727 46.907 34.857 -99.200 -91.000 PHE 265 1.000 46.763 52.853 36.260 -99.200 -91.000 HIS 266 0.900 43.152 59.342 30.235 -99.200 -91.000 PHE 291 1.000 57.024 65.532 33.288 -99.200 -91.000 PHE 295 1.000 61.530 58.016 30.166 -99.200 -91.000 TYR 301 0.840 57.797 49.050 33.147 -99.200 -91.000 HIS 304 0.900 61.054 51.691 22.837 -99.200 -91.000 HIS 316 0.900 58.229 59.029 12.500 -99.200 -91.000 TYR 317 0.840 63.812 56.197 20.881 -99.200 -91.000 TYR 324 0.840 73.493 58.889 21.214 -99.200 -91.000 PHE 326 1.000 74.989 50.258 15.386 -99.200 -91.000 HIS 328 0.900 76.845 59.944 19.882 -99.200 -91.000 TRP 332 1.040 78.309 48.692 20.750 -99.200 -91.000 TRP6 332 1.020 76.061 49.270 20.299 -99.200 -91.000 PHE 365 1.000 64.183 41.198 20.288 -99.200 -91.000 TRP 367 1.040 63.261 36.042 12.421 -99.200 -91.000 TRP6 367 1.020 63.925 33.946 11.505 -99.200 -91.000 PHE 368 1.000 66.080 42.033 15.136 -99.200 -91.000 PHE 373 1.000 74.344 34.003 24.462 -99.200 -91.000 PHE 377 1.000 71.884 40.419 14.194 -99.200 -91.000 PHE 379 1.000 68.121 49.384 17.743 -99.200 -91.000 PHE 389 1.000 70.687 50.229 23.821 -99.200 -91.000 PHE 392 1.000 78.052 52.951 27.605 -99.200 -91.000 TRP 397 1.040 70.447 45.563 29.983 -99.200 -91.000 TRP6 397 1.020 71.552 45.978 32.039 -99.200 -91.000 HIS 423 0.900 69.364 63.800 17.764 -99.200 -91.000 TYR 424 0.840 61.606 60.511 11.652 -99.200 -91.000 PHE 431 1.000 69.336 60.039 4.959 -99.200 -91.000 TYR 436 0.840 55.215 51.196 8.125 -99.200 -91.000 TRP 492 1.040 59.325 49.580 2.243 -99.200 -91.000 TRP6 492 1.020 58.043 48.301 3.785 -99.200 -91.000 PHE 493 1.000 53.649 44.930 -2.617 -99.200 -91.000 TYR 504 0.840 46.699 40.140 0.538 -99.200 -91.000 TYR 507 0.840 53.469 44.351 7.980 -99.200 -91.000 PHE 511 1.000 62.423 57.324 3.102 -99.200 -91.000 HIS 516 0.900 55.509 56.714 -4.536 -99.200 -91.000