============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 4 0.840 5.835 16.362 -0.737 -99.200 -91.000 TRP 6 1.040 0.783 17.115 -4.503 -99.200 -91.000 TRP6 6 1.020 3.120 16.979 -4.967 -99.200 -91.000 HIS 33 0.900 12.681 -16.177 -17.093 -99.200 -91.000 HIS 34 0.900 16.917 -9.694 -21.425 -99.200 -91.000 TYR 38 0.840 9.415 -2.352 -12.465 -99.200 -91.000 PHE 54 1.000 2.147 11.166 4.897 -99.200 -91.000 HIS 63 0.900 9.641 8.570 28.643 -99.200 -91.000 TYR 64 0.840 10.753 14.988 20.306 -99.200 -91.000 HIS 95 0.900 30.134 12.458 -14.473 -99.200 -91.000 PHE 101 1.000 21.035 31.562 -10.949 -99.200 -91.000 TYR 103 0.840 27.519 27.499 -11.551 -99.200 -91.000 HIS 118 0.900 24.460 30.837 -8.575 -99.200 -91.000 TRP 123 1.040 28.834 32.493 2.860 -99.200 -91.000 TRP6 123 1.020 28.386 30.367 3.838 -99.200 -91.000 PHE 145 1.000 12.813 -0.596 -7.916 -99.200 -91.000 PHE 157 1.000 17.595 18.400 -8.223 -99.200 -91.000 TYR 171 0.840 32.155 16.964 3.971 -99.200 -91.000 TYR 186 0.840 26.490 8.303 11.837 -99.200 -91.000 PHE 188 1.000 23.789 6.173 6.706 -99.200 -91.000 TYR 190 0.840 29.282 0.594 13.331 -99.200 -91.000 PHE 198 1.000 26.400 -1.578 17.454 -99.200 -91.000 TRP 203 1.040 21.167 -12.197 18.912 -99.200 -91.000 TRP6 203 1.020 19.061 -11.194 18.504 -99.200 -91.000 PHE 212 1.000 11.682 -3.230 17.670 -99.200 -91.000 TYR 214 0.840 8.499 1.803 13.564 -99.200 -91.000 PHE 219 1.000 12.492 9.289 9.066 -99.200 -91.000 TYR 235 0.840 22.051 19.854 11.844 -99.200 -91.000 TYR 256 0.840 18.793 22.485 5.073 -99.200 -91.000 TYR 271 0.840 5.657 26.313 0.364 -99.200 -91.000 TYR 291 0.840 20.101 7.997 18.996 -99.200 -91.000 PHE 334 1.000 9.947 1.630 18.778 -99.200 -91.000 TYR 341 0.840 7.683 10.402 20.324 -99.200 -91.000 TYR 353 0.840 11.502 -13.506 20.797 -99.200 -91.000 HIS 369 0.900 30.694 -23.148 8.402 -99.200 -91.000 TYR 377 0.840 28.134 -15.118 12.894 -99.200 -91.000 TYR 378 0.840 27.354 -14.198 4.200 -99.200 -91.000 TRP 392 1.040 18.635 -0.227 -17.080 -99.200 -91.000 TRP6 392 1.020 16.363 -0.172 -17.752 -99.200 -91.000 HIS 397 0.900 26.291 1.743 -24.428 -99.200 -91.000 TRP 403 1.040 28.500 -2.708 -12.996 -99.200 -91.000 TRP6 403 1.020 30.713 -3.511 -12.672 -99.200 -91.000 TYR 410 0.840 24.448 -6.696 -0.314 -99.200 -91.000 TRP 415 1.040 23.700 -12.636 -3.400 -99.200 -91.000 TRP6 415 1.020 23.897 -10.333 -3.941 -99.200 -91.000 HIS 423 0.900 27.252 -9.915 -16.719 -99.200 -91.000 PHE 424 1.000 28.465 -6.285 -14.168 -99.200 -91.000 PHE 425 1.000 36.932 -8.273 -11.874 -99.200 -91.000 TYR 443 0.840 23.964 3.209 1.359 -99.200 -91.000 TYR 447 0.840 32.084 6.582 -2.853 -99.200 -91.000 HIS 462 0.900 32.610 -7.129 2.390 -99.200 -91.000 PHE 467 1.000 39.443 -11.641 -1.300 -99.200 -91.000 HIS 470 0.900 33.847 -24.222 2.966 -99.200 -91.000 TYR 472 0.840 28.462 -18.813 0.604 -99.200 -91.000 TRP 495 1.040 26.106 -17.976 -13.159 -99.200 -91.000 TRP6 495 1.020 26.396 -16.089 -14.544 -99.200 -91.000 HIS 497 0.900 33.334 -24.775 -18.282 -99.200 -91.000 TYR 519 0.840 44.514 -12.960 -2.817 -99.200 -91.000 PHE 521 1.000 36.292 -14.446 -10.877 -99.200 -91.000 TRP 523 1.040 34.174 -18.050 -6.582 -99.200 -91.000 TRP6 523 1.020 32.878 -19.062 -8.295 -99.200 -91.000 TRP 545 1.040 34.598 4.838 0.451 -99.200 -91.000 TRP6 545 1.020 35.072 2.675 -0.387 -99.200 -91.000 PHE 546 1.000 37.232 1.956 6.218 -99.200 -91.000 TYR 550 0.840 25.784 7.834 2.483 -99.200 -91.000 TYR 556 0.840 34.804 12.538 -6.954 -99.200 -91.000 HIS 557 0.900 34.879 11.805 0.505 -99.200 -91.000