============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. HIS 11 0.900 55.291 73.334 -1.980 -99.200 -91.000 TYR 39 0.840 67.643 61.949 -0.814 -99.200 -91.000 PHE 74 1.000 82.140 63.964 11.464 -99.200 -91.000 HIS 90 0.900 63.687 63.171 29.083 -99.200 -91.000 PHE 100 1.000 45.403 42.978 27.964 -99.200 -91.000 PHE 103 1.000 42.341 46.895 27.070 -99.200 -91.000 HIS 132 0.900 71.250 64.339 5.454 -99.200 -91.000 PHE 146 1.000 59.810 46.064 17.311 -99.200 -91.000 HIS 149 0.900 59.213 39.028 11.543 -99.200 -91.000 TYR 172 0.840 55.502 55.630 25.655 -99.200 -91.000 HIS 180 0.900 61.775 50.869 29.651 -99.200 -91.000 HIS 186 0.900 47.989 44.700 17.747 -99.200 -91.000 HIS 189 0.900 52.049 33.898 18.835 -99.200 -91.000 TYR 197 0.840 55.627 43.360 30.200 -99.200 -91.000 PHE 204 1.000 56.818 37.634 15.368 -99.200 -91.000 HIS 234 0.900 44.315 57.308 1.395 -99.200 -91.000 HIS 237 0.900 44.493 64.657 -1.617 -99.200 -91.000 HIS 254 0.900 18.767 74.890 -14.637 -99.200 -91.000 PHE 258 1.000 28.076 72.028 -12.081 -99.200 -91.000 HIS 259 0.900 29.819 76.205 -21.639 -99.200 -91.000 PHE 261 1.000 31.705 82.863 -21.308 -99.200 -91.000 HIS 263 0.900 33.107 77.025 -13.527 -99.200 -91.000 HIS 269 0.900 40.702 81.997 -8.622 -99.200 -91.000 PHE 288 1.000 17.195 60.896 -12.935 -99.200 -91.000 HIS 291 0.900 23.003 67.517 -19.995 -99.200 -91.000 HIS 292 0.900 25.173 75.645 -23.427 -99.200 -91.000 TYR 306 0.840 24.139 82.199 -4.374 -99.200 -91.000 TRP 314 1.040 31.672 75.999 -0.261 -99.200 -91.000 TRP6 314 1.020 31.086 78.030 0.805 -99.200 -91.000 HIS 324 0.900 50.726 74.825 0.254 -99.200 -91.000 HIS 326 0.900 49.529 64.309 -2.218 -99.200 -91.000 HIS 351 0.900 76.138 72.354 9.734 -99.200 -91.000 HIS 352 0.900 74.621 71.437 17.844 -99.200 -91.000 PHE 356 1.000 63.992 70.199 17.041 -99.200 -91.000 PHE 379 1.000 22.810 71.275 6.857 -99.200 -91.000 TYR 405 0.840 6.140 61.074 9.805 -99.200 -91.000 HIS 406 0.900 13.585 56.955 3.274 -99.200 -91.000 TYR 417 0.840 26.140 62.963 11.092 -99.200 -91.000 HIS 423 0.900 34.294 72.559 19.213 -99.200 -91.000 HIS 431 0.900 43.869 77.440 21.727 -99.200 -91.000 HIS 466 0.900 24.578 65.195 -0.451 -99.200 -91.000 TYR 468 0.840 19.290 55.881 3.264 -99.200 -91.000 PHE 481 1.000 12.507 62.541 -15.042 -99.200 -91.000 PHE 483 1.000 1.703 59.797 -12.710 -99.200 -91.000 PHE 487 1.000 -2.416 61.247 -15.244 -99.200 -91.000 HIS 498 0.900 -14.909 61.992 -18.484 -99.200 -91.000 PHE 499 1.000 -13.791 67.932 -20.191 -99.200 -91.000 TYR 529 0.840 -2.088 68.679 -0.407 -99.200 -91.000 TRP 535 1.040 -2.497 61.954 -8.169 -99.200 -91.000 TRP6 535 1.020 -1.713 63.128 -10.072 -99.200 -91.000 HIS 536 0.900 -10.408 62.807 -5.897 -99.200 -91.000 PHE 539 1.000 -6.446 65.370 -13.138 -99.200 -91.000 PHE 541 1.000 -4.831 75.848 -9.519 -99.200 -91.000 TRP 563 1.040 -11.388 65.502 -17.500 -99.200 -91.000 TRP6 563 1.020 -10.268 67.268 -16.415 -99.200 -91.000 PHE 582 1.000 11.937 51.641 -7.326 -99.200 -91.000 TRP 583 1.040 8.493 50.301 -4.228 -99.200 -91.000 TRP6 583 1.020 10.502 50.584 -3.002 -99.200 -91.000 TYR 595 0.840 14.392 58.222 -16.914 -99.200 -91.000 TYR 604 0.840 20.768 53.544 -8.603 -99.200 -91.000 PHE 606 1.000 30.832 50.805 -3.485 -99.200 -91.000 PHE 621 1.000 2.784 50.077 0.484 -99.200 -91.000 TYR 637 0.840 31.355 55.646 9.571 -99.200 -91.000