============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. HIS 3 0.900 56.549 20.795 -24.779 -99.200 -91.000 PHE 8 1.000 48.148 18.880 -12.899 -99.200 -91.000 PHE 27 1.000 44.151 7.594 -6.801 -99.200 -91.000 TYR 39 0.840 44.013 27.104 -6.869 -99.200 -91.000 HIS 41 0.900 43.209 21.572 1.213 -99.200 -91.000 TYR 50 0.840 34.928 19.276 10.415 -99.200 -91.000 HIS 56 0.900 35.198 27.870 0.092 -99.200 -91.000 TYR 69 0.840 20.503 21.478 17.422 -99.200 -91.000 TRP 73 1.040 28.773 23.047 10.457 -99.200 -91.000 TRP6 73 1.020 29.015 25.327 9.886 -99.200 -91.000 TRP 113 1.040 30.431 -7.907 -15.540 -99.200 -91.000 TRP6 113 1.020 30.019 -8.167 -17.857 -99.200 -91.000 PHE 119 1.000 34.620 2.539 -15.360 -99.200 -91.000 PHE 123 1.000 38.227 7.102 -16.328 -99.200 -91.000 PHE 127 1.000 35.528 10.110 -13.443 -99.200 -91.000 TYR 137 0.840 38.820 20.322 -1.409 -99.200 -91.000 PHE 141 1.000 39.238 6.461 2.512 -99.200 -91.000 TYR 162 0.840 27.742 16.634 1.954 -99.200 -91.000 PHE 186 1.000 47.201 4.323 -2.817 -99.200 -91.000 HIS 191 0.900 32.475 12.443 -5.505 -99.200 -91.000 TRP 207 1.040 23.942 18.259 -4.048 -99.200 -91.000 TRP6 207 1.020 24.932 17.871 -1.931 -99.200 -91.000 HIS 218 0.900 31.437 -0.186 -6.600 -99.200 -91.000 PHE 228 1.000 31.347 12.502 -14.194 -99.200 -91.000 TYR 232 0.840 22.258 12.152 -0.110 -99.200 -91.000 PHE 243 1.000 38.577 0.723 1.586 -99.200 -91.000 TRP 257 1.040 39.587 -10.238 5.288 -99.200 -91.000 TRP6 257 1.020 38.469 -8.147 5.169 -99.200 -91.000 HIS 261 0.900 23.978 -3.050 5.376 -99.200 -91.000 TYR 276 0.840 32.274 -6.712 22.584 -99.200 -91.000 PHE 281 1.000 18.363 -6.408 12.602 -99.200 -91.000 TRP 300 1.040 19.878 -8.008 31.186 -99.200 -91.000 TRP6 300 1.020 20.987 -9.587 29.828 -99.200 -91.000 TRP 311 1.040 35.646 -4.200 6.875 -99.200 -91.000 TRP6 311 1.020 37.548 -2.909 6.298 -99.200 -91.000 PHE 314 1.000 35.835 -17.695 12.361 -99.200 -91.000 PHE 329 1.000 27.568 5.761 15.549 -99.200 -91.000 PHE 330 1.000 25.560 9.567 5.167 -99.200 -91.000 PHE 354 1.000 21.684 17.126 12.341 -99.200 -91.000 TYR 366 0.840 9.962 19.090 14.195 -99.200 -91.000 TRP 367 1.040 14.116 13.546 12.497 -99.200 -91.000 TRP6 367 1.020 16.241 14.484 12.951 -99.200 -91.000 TRP 383 1.040 13.068 17.602 1.467 -99.200 -91.000 TRP6 383 1.020 14.206 17.030 -0.530 -99.200 -91.000 TRP 388 1.040 6.338 20.427 5.752 -99.200 -91.000 TRP6 388 1.020 5.890 19.349 7.812 -99.200 -91.000 HIS 398 0.900 14.758 12.094 -0.060 -99.200 -91.000 PHE 403 1.000 21.743 10.205 12.699 -99.200 -91.000 TRP 417 1.040 34.874 3.662 19.718 -99.200 -91.000 TRP6 417 1.020 35.004 4.541 17.520 -99.200 -91.000 PHE 430 1.000 22.236 -13.692 8.960 -99.200 -91.000 TYR 442 0.840 13.873 -18.274 12.314 -99.200 -91.000 TRP 447 1.040 28.786 -21.734 9.378 -99.200 -91.000 TRP6 447 1.020 28.907 -19.649 10.477 -99.200 -91.000 HIS 449 0.900 18.023 -23.676 9.883 -99.200 -91.000 PHE 452 1.000 17.151 -22.025 3.783 -99.200 -91.000 HIS 465 0.900 13.737 -13.795 -1.762 -99.200 -91.000 PHE 468 1.000 24.385 -14.371 4.613 -99.200 -91.000 PHE 473 1.000 24.830 -1.910 0.559 -99.200 -91.000 PHE 474 1.000 25.262 -10.387 -1.730 -99.200 -91.000 TYR 476 0.840 32.374 -12.586 -3.124 -99.200 -91.000 PHE 478 1.000 23.328 -14.798 -2.068 -99.200 -91.000 TYR 481 0.840 27.938 -13.017 1.196 -99.200 -91.000 HIS 484 0.900 34.965 -16.141 2.168 -99.200 -91.000 TRP 485 1.040 28.855 -15.388 5.073 -99.200 -91.000 TRP6 485 1.020 28.245 -15.039 7.334 -99.200 -91.000 HIS 490 0.900 33.769 -28.055 5.754 -99.200 -91.000 PHE 500 1.000 20.691 -16.547 18.744 -99.200 -91.000 HIS 501 0.900 14.909 -13.974 10.311 -99.200 -91.000 TRP 504 1.040 13.461 -5.902 16.092 -99.200 -91.000 TRP6 504 1.020 13.971 -7.602 17.664 -99.200 -91.000 PHE 505 1.000 10.121 -3.818 12.263 -99.200 -91.000 PHE 513 1.000 4.239 -2.680 13.669 -99.200 -91.000 TRP 515 1.040 9.035 -7.365 20.797 -99.200 -91.000 TRP6 515 1.020 8.766 -8.619 22.785 -99.200 -91.000 PHE 518 1.000 10.125 1.840 19.417 -99.200 -91.000 TRP 527 1.040 15.482 -17.711 24.220 -99.200 -91.000 TRP6 527 1.020 15.883 -18.281 21.955 -99.200 -91.000 PHE 529 1.000 24.893 -12.800 28.095 -99.200 -91.000 TYR 545 0.840 17.098 -26.048 18.758 -99.200 -91.000 PHE 566 1.000 8.354 -16.228 20.276 -99.200 -91.000 PHE 572 1.000 4.471 -16.855 6.330 -99.200 -91.000 TRP 573 1.040 6.878 -20.556 8.474 -99.200 -91.000 TRP6 573 1.020 9.061 -19.739 8.030 -99.200 -91.000 TYR 583 0.840 16.166 -14.599 -4.117 -99.200 -91.000 TYR 594 0.840 24.944 -31.802 -2.233 -99.200 -91.000