============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. TRP 7 1.040 -4.652 -13.458 9.738 -99.200 -91.000 TRP6 7 1.020 -2.739 -12.735 8.559 -99.200 -91.000 PHE 27 1.000 1.069 1.361 4.659 -99.200 -91.000 TRP 29 1.040 9.423 -3.195 6.860 -99.200 -91.000 TRP6 29 1.020 9.229 -4.356 4.811 -99.200 -91.000 TYR 30 0.840 9.252 3.816 4.261 -99.200 -91.000 TYR 34 0.840 3.770 4.432 5.519 -99.200 -91.000 TYR 36 0.840 1.750 9.963 16.170 -99.200 -91.000 HIS 41 0.900 -9.034 7.612 24.646 -99.200 -91.000 TYR 45 0.840 -13.925 10.980 16.572 -99.200 -91.000 PHE 53 1.000 3.239 9.445 5.328 -99.200 -91.000 TYR 55 0.840 -2.941 9.007 6.338 -99.200 -91.000 PHE 60 1.000 -3.322 0.228 9.404 -99.200 -91.000 HIS 62 0.900 -10.004 -1.571 20.478 -99.200 -91.000 TRP 68 1.040 -10.673 1.304 12.506 -99.200 -91.000 TRP6 68 1.020 -11.892 1.910 14.434 -99.200 -91.000 PHE 74 1.000 -2.749 -2.638 -5.346 -99.200 -91.000 PHE 81 1.000 -12.235 9.573 -20.123 -99.200 -91.000 TYR 92 0.840 -9.612 27.093 -26.507 -99.200 -91.000 TYR 93 0.840 -10.839 19.523 -23.133 -99.200 -91.000 HIS 95 0.900 -16.436 16.780 -22.998 -99.200 -91.000 TRP 99 1.040 -12.653 22.756 -31.523 -99.200 -91.000 TRP6 99 1.020 -10.925 21.175 -31.334 -99.200 -91.000 PHE 119 1.000 5.646 22.408 -13.355 -99.200 -91.000 TRP 122 1.040 -0.828 22.731 -20.097 -99.200 -91.000 TRP6 122 1.020 -1.814 24.600 -21.152 -99.200 -91.000 HIS 126 0.900 -12.563 13.525 -20.551 -99.200 -91.000 TYR 140 0.840 -2.344 9.665 -24.743 -99.200 -91.000 TRP 146 1.040 -9.283 8.323 -6.577 -99.200 -91.000 TRP6 146 1.020 -7.729 10.089 -6.434 -99.200 -91.000 TRP 157 1.040 -9.462 5.180 6.700 -99.200 -91.000 TRP6 157 1.020 -8.714 5.005 4.473 -99.200 -91.000 HIS 159 0.900 -16.986 12.341 10.110 -99.200 -91.000 TRP 166 1.040 -22.621 -4.700 7.841 -99.200 -91.000 TRP6 166 1.020 -20.497 -4.962 6.855 -99.200 -91.000 TRP 169 1.040 -16.693 0.201 9.699 -99.200 -91.000 TRP6 169 1.020 -16.389 -1.371 7.969 -99.200 -91.000 TRP 182 1.040 -12.098 1.328 4.756 -99.200 -91.000 TRP6 182 1.020 -13.638 2.833 5.752 -99.200 -91.000 TYR 183 0.840 -10.041 -6.266 5.071 -99.200 -91.000 TYR 184 0.840 -18.320 -4.351 11.983 -99.200 -91.000 TYR 193 0.840 -13.543 -7.463 1.267 -99.200 -91.000 HIS 195 0.900 -12.293 -3.451 -3.992 -99.200 -91.000 TYR 199 0.840 -14.073 0.768 -7.249 -99.200 -91.000 HIS 206 0.900 -13.998 3.073 -20.636 -99.200 -91.000 TRP 218 1.040 -15.892 5.873 -26.796 -99.200 -91.000 TRP6 218 1.020 -16.922 3.777 -26.427 -99.200 -91.000 TRP 220 1.040 -15.225 6.893 -16.477 -99.200 -91.000 TRP6 220 1.020 -14.081 7.792 -14.623 -99.200 -91.000 PHE 226 1.000 -21.418 0.799 0.313 -99.200 -91.000 TYR 233 0.840 -22.784 -8.212 9.477 -99.200 -91.000 TYR 239 0.840 -11.404 -18.306 5.780 -99.200 -91.000 TRP 243 1.040 -0.179 -10.364 1.124 -99.200 -91.000 TRP6 243 1.020 1.188 -12.160 1.794 -99.200 -91.000 TYR 251 0.840 -14.056 -5.256 -8.167 -99.200 -91.000 PHE 257 1.000 3.801 -3.173 -16.672 -99.200 -91.000 PHE 259 1.000 -3.254 -5.825 -8.841 -99.200 -91.000 TRP 261 1.040 -6.631 -9.140 -8.100 -99.200 -91.000 TRP6 261 1.020 -8.413 -7.598 -8.050 -99.200 -91.000 TRP 286 1.040 1.506 -11.925 16.555 -99.200 -91.000 TRP6 286 1.020 0.938 -9.670 16.189 -99.200 -91.000 PHE 302 1.000 5.445 -21.489 -11.166 -99.200 -91.000 TRP 329 1.040 11.807 -25.382 2.105 -99.200 -91.000 TRP6 329 1.020 11.798 -23.650 0.507 -99.200 -91.000 TRP 342 1.040 16.306 -17.459 3.948 -99.200 -91.000 TRP6 342 1.020 15.666 -16.407 1.960 -99.200 -91.000 TRP 353 1.040 12.244 -24.607 -13.122 -99.200 -91.000 TRP6 353 1.020 10.002 -23.920 -12.859 -99.200 -91.000 PHE 370 1.000 6.443 -2.390 -25.047 -99.200 -91.000 TRP 373 1.040 7.593 -3.375 -19.427 -99.200 -91.000 TRP6 373 1.020 5.657 -2.327 -20.267 -99.200 -91.000 TYR 374 0.840 4.710 -9.142 -19.528 -99.200 -91.000 TYR 379 0.840 12.132 -16.423 -5.632 -99.200 -91.000 TYR 400 0.840 -0.843 -21.707 -11.218 -99.200 -91.000 PHE 417 1.000 5.528 -24.202 -21.474 -99.200 -91.000 TRP 434 1.040 23.468 -30.124 -11.314 -99.200 -91.000 TRP6 434 1.020 23.461 -30.352 -8.966 -99.200 -91.000 TYR 441 0.840 25.170 -21.374 -3.602 -99.200 -91.000 TRP 448 1.040 24.424 -26.489 -2.969 -99.200 -91.000 TRP6 448 1.020 22.899 -26.448 -4.759 -99.200 -91.000 PHE 457 1.000 12.496 -1.346 10.592 -99.200 -91.000 PHE 462 1.000 4.866 7.236 -0.364 -99.200 -91.000 PHE 463 1.000 5.498 11.084 -1.403 -99.200 -91.000 HIS 475 0.900 20.825 -1.530 7.420 -99.200 -91.000 TYR 479 0.840 11.195 -9.285 2.797 -99.200 -91.000 PHE 491 1.000 -13.911 -6.211 19.030 -99.200 -91.000 TRP 503 1.040 -1.596 -7.817 22.579 -99.200 -91.000 TRP6 503 1.020 -3.626 -9.007 22.394 -99.200 -91.000 PHE 513 1.000 13.126 16.100 20.044 -99.200 -91.000 HIS 523 0.900 8.784 5.813 25.008 -99.200 -91.000 TYR 524 0.840 15.819 7.435 16.964 -99.200 -91.000 TYR 531 0.840 8.574 -5.207 12.003 -99.200 -91.000 PHE 534 1.000 7.953 -12.934 12.786 -99.200 -91.000 TRP 540 1.040 -2.000 0.335 27.558 -99.200 -91.000 TRP6 540 1.020 -2.222 -1.880 28.326 -99.200 -91.000 HIS 549 0.900 -0.840 -0.691 31.498 -99.200 -91.000 HIS 557 0.900 -6.293 24.165 31.482 -99.200 -91.000