============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 1 0.900 30.317 -14.973 44.751 -99.200 -91.000 TYR 4 0.840 22.260 -11.498 33.161 -99.200 -91.000 TRP 6 1.040 16.805 -13.837 35.139 -99.200 -91.000 TRP6 6 1.020 17.200 -12.050 33.638 -99.200 -91.000 HIS 33 0.900 15.620 -24.962 -0.647 -99.200 -91.000 HIS 34 0.900 10.686 -18.038 -0.169 -99.200 -91.000 TYR 38 0.840 15.857 -18.799 13.055 -99.200 -91.000 PHE 54 1.000 27.060 -18.518 33.235 -99.200 -91.000 HIS 63 0.900 51.520 -18.927 35.476 -99.200 -91.000 TYR 64 0.840 43.535 -12.293 36.892 -99.200 -91.000 HIS 95 0.900 17.907 7.188 11.779 -99.200 -91.000 PHE 101 1.000 15.512 10.803 32.702 -99.200 -91.000 TYR 103 0.840 17.987 14.049 26.101 -99.200 -91.000 HIS 118 0.900 18.895 13.846 31.160 -99.200 -91.000 HIS 120 0.900 26.635 20.888 30.073 -99.200 -91.000 TRP 123 1.040 30.715 15.531 33.511 -99.200 -91.000 TRP6 123 1.020 31.855 13.641 32.645 -99.200 -91.000 PHE 145 1.000 21.200 -15.853 14.144 -99.200 -91.000 PHE 157 1.000 18.996 -0.133 25.369 -99.200 -91.000 TYR 171 0.840 35.510 7.854 20.545 -99.200 -91.000 TYR 186 0.840 42.108 -3.354 19.925 -99.200 -91.000 PHE 188 1.000 37.139 -5.438 17.722 -99.200 -91.000 TYR 190 0.840 46.124 -6.025 13.032 -99.200 -91.000 PHE 198 1.000 49.277 -10.247 14.243 -99.200 -91.000 TRP 203 1.040 50.657 -21.319 9.696 -99.200 -91.000 TRP6 203 1.020 49.311 -22.310 11.358 -99.200 -91.000 PHE 212 1.000 44.730 -22.461 21.475 -99.200 -91.000 TYR 214 0.840 38.853 -21.032 25.665 -99.200 -91.000 PHE 219 1.000 34.761 -12.785 27.604 -99.200 -91.000 TYR 235 0.840 38.538 0.770 31.456 -99.200 -91.000 TYR 256 0.840 31.127 1.233 32.211 -99.200 -91.000 TYR 271 0.840 21.287 -5.137 40.634 -99.200 -91.000 TYR 291 0.840 46.898 -9.427 25.837 -99.200 -91.000 PHE 334 1.000 44.287 -20.967 26.428 -99.200 -91.000 TYR 341 0.840 43.230 -17.620 34.951 -99.200 -91.000 TYR 353 0.840 49.180 -29.482 14.670 -99.200 -91.000 HIS 369 0.900 46.010 -19.176 -7.729 -99.200 -91.000 TYR 377 0.840 48.288 -17.257 1.916 -99.200 -91.000 TYR 378 0.840 39.770 -15.461 -0.340 -99.200 -91.000 TRP 392 1.040 14.229 -9.794 7.815 -99.200 -91.000 TRP6 392 1.020 13.030 -11.515 8.908 -99.200 -91.000 HIS 397 0.900 13.781 -0.347 2.600 -99.200 -91.000 TRP 403 1.040 22.382 -4.778 1.732 -99.200 -91.000 TRP6 403 1.020 23.637 -3.437 0.243 -99.200 -91.000 TYR 410 0.840 33.375 -12.013 5.474 -99.200 -91.000 TRP 415 1.040 31.247 -15.777 0.469 -99.200 -91.000 TRP6 415 1.020 30.354 -14.134 1.909 -99.200 -91.000 HIS 423 0.900 19.274 -9.847 -4.452 -99.200 -91.000 PHE 424 1.000 21.420 -6.933 -0.967 -99.200 -91.000 PHE 425 1.000 26.731 -1.801 -6.386 -99.200 -91.000 TYR 443 0.840 37.047 -4.368 12.804 -99.200 -91.000 TYR 447 0.840 32.448 3.160 10.349 -99.200 -91.000 HIS 462 0.900 38.915 -6.432 1.555 -99.200 -91.000 PHE 467 1.000 38.012 -3.484 -6.689 -99.200 -91.000 HIS 470 0.900 42.654 -15.930 -11.747 -99.200 -91.000 TYR 472 0.840 37.597 -16.621 -5.437 -99.200 -91.000 TRP 495 1.040 23.696 -15.769 -7.988 -99.200 -91.000 TRP6 495 1.020 22.371 -13.900 -7.461 -99.200 -91.000 HIS 497 0.900 22.529 -14.420 -18.632 -99.200 -91.000 TYR 519 0.840 38.362 0.196 -10.716 -99.200 -91.000 PHE 521 1.000 28.771 -5.974 -10.374 -99.200 -91.000 TRP 523 1.040 32.766 -10.396 -10.562 -99.200 -91.000 TRP6 523 1.020 31.020 -11.884 -11.124 -99.200 -91.000 TRP 545 1.040 36.165 3.795 7.755 -99.200 -91.000 TRP6 545 1.020 35.145 2.104 6.463 -99.200 -91.000 PHE 546 1.000 38.966 -1.367 8.969 -99.200 -91.000 TYR 550 0.840 34.955 2.717 18.854 -99.200 -91.000 TYR 556 0.840 26.475 8.539 12.162 -99.200 -91.000 HIS 557 0.900 33.477 7.170 13.778 -99.200 -91.000