============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. PHE 9 1.000 -10.785 21.377 20.911 -99.200 -91.000 TRP 15 1.040 -21.399 16.179 14.901 -99.200 -91.000 TRP6 15 1.020 -21.049 14.004 15.762 -99.200 -91.000 HIS 16 0.900 -18.567 14.313 22.698 -99.200 -91.000 HIS 19 0.900 -26.330 14.882 16.953 -99.200 -91.000 HIS 27 0.900 -28.626 2.814 14.940 -99.200 -91.000 PHE 29 1.000 -19.326 -2.276 13.555 -99.200 -91.000 PHE 36 1.000 -12.806 -5.107 7.983 -99.200 -91.000 HIS 38 0.900 -17.432 2.851 3.045 -99.200 -91.000 PHE 39 1.000 -16.221 4.421 9.433 -99.200 -91.000 HIS 47 0.900 10.420 -7.019 3.483 -99.200 -91.000 HIS 49 0.900 -0.135 -8.114 2.991 -99.200 -91.000 TYR 54 0.840 -10.206 3.786 10.955 -99.200 -91.000 HIS 65 0.900 -14.733 16.475 6.037 -99.200 -91.000 PHE 84 1.000 9.756 12.029 8.537 -99.200 -91.000 HIS 99 0.900 11.984 9.916 16.416 -99.200 -91.000 PHE 131 1.000 31.645 -4.847 20.832 -99.200 -91.000 TRP 140 1.040 35.596 -8.428 23.237 -99.200 -91.000 TRP6 140 1.020 36.286 -6.285 22.520 -99.200 -91.000 TYR 143 0.840 40.323 -12.096 33.620 -99.200 -91.000 TYR 173 0.840 12.819 -13.576 14.274 -99.200 -91.000 TRP 181 1.040 22.416 -11.909 31.689 -99.200 -91.000 TRP6 181 1.020 21.311 -13.257 33.287 -99.200 -91.000 PHE 182 1.000 18.251 -5.689 28.042 -99.200 -91.000 HIS 190 0.900 17.241 -4.570 37.595 -99.200 -91.000 PHE 205 1.000 29.278 -6.423 33.695 -99.200 -91.000 PHE 212 1.000 29.573 6.684 30.495 -99.200 -91.000 TRP 227 1.040 30.321 -9.903 40.354 -99.200 -91.000 TRP6 227 1.020 30.489 -10.559 38.090 -99.200 -91.000 PHE 228 1.000 36.472 -8.022 34.843 -99.200 -91.000 HIS 241 0.900 35.827 -9.391 30.720 -99.200 -91.000 PHE 242 1.000 32.834 -3.313 33.140 -99.200 -91.000 PHE 255 1.000 33.096 3.127 34.182 -99.200 -91.000 PHE 263 1.000 30.327 0.145 19.779 -99.200 -91.000 PHE 265 1.000 23.149 7.875 22.568 -99.200 -91.000 TRP 266 1.040 25.705 12.189 16.536 -99.200 -91.000 TRP6 266 1.020 25.267 10.030 15.691 -99.200 -91.000 TRP 268 1.040 20.944 14.896 15.631 -99.200 -91.000 TRP6 268 1.020 20.951 12.708 14.728 -99.200 -91.000 TYR 273 0.840 10.449 9.640 20.596 -99.200 -91.000 TRP 276 1.040 14.036 3.543 16.701 -99.200 -91.000 TRP6 276 1.020 12.859 1.705 15.795 -99.200 -91.000 HIS 286 0.900 19.082 -12.243 22.665 -99.200 -91.000 PHE 289 1.000 24.416 -3.886 12.334 -99.200 -91.000 PHE 292 1.000 19.995 -2.351 15.503 -99.200 -91.000 HIS 300 0.900 13.643 4.538 5.407 -99.200 -91.000 TRP 301 1.040 6.523 0.006 4.176 -99.200 -91.000 TRP6 301 1.020 4.411 0.307 5.202 -99.200 -91.000 HIS 305 0.900 1.042 4.477 6.094 -99.200 -91.000 PHE 306 1.000 3.825 11.013 10.447 -99.200 -91.000 TRP 325 1.040 -14.414 10.864 18.910 -99.200 -91.000 TRP6 325 1.020 -15.713 12.834 18.703 -99.200 -91.000 TYR 326 0.840 -12.366 6.979 21.500 -99.200 -91.000 PHE 330 1.000 -17.092 10.159 23.384 -99.200 -91.000 TYR 340 0.840 -5.738 -10.816 23.382 -99.200 -91.000 TYR 343 0.840 8.524 -15.100 22.029 -99.200 -91.000 HIS 345 0.900 7.751 -10.017 28.990 -99.200 -91.000 PHE 347 1.000 4.002 -2.731 21.421 -99.200 -91.000 TYR 350 0.840 9.632 1.536 23.531 -99.200 -91.000 PHE 351 1.000 5.134 2.257 21.652 -99.200 -91.000 TYR 362 0.840 2.328 22.970 33.479 -99.200 -91.000 HIS 372 0.900 -5.329 21.517 25.130 -99.200 -91.000 TRP 379 1.040 -4.338 1.249 31.496 -99.200 -91.000 TRP6 379 1.020 -5.485 -0.740 32.069 -99.200 -91.000 HIS 388 0.900 -8.845 -16.047 32.435 -99.200 -91.000 PHE 390 1.000 -5.844 -5.741 32.567 -99.200 -91.000 TYR 391 0.840 -9.154 -7.942 28.778 -99.200 -91.000 HIS 395 0.900 -15.880 -7.187 28.576 -99.200 -91.000 PHE 405 1.000 -8.785 -5.993 22.913 -99.200 -91.000 HIS 413 0.900 7.989 -20.775 20.229 -99.200 -91.000 HIS 420 0.900 -1.255 -24.597 23.517 -99.200 -91.000 HIS 421 0.900 -1.347 -17.496 17.041 -99.200 -91.000 PHE 428 1.000 -6.966 -9.389 18.127 -99.200 -91.000 HIS 464 0.900 -25.772 -7.536 40.709 -99.200 -91.000 PHE 467 1.000 -21.153 -8.571 30.765 -99.200 -91.000 PHE 478 1.000 1.397 -7.844 14.790 -99.200 -91.000 PHE 484 1.000 9.548 -4.346 7.101 -99.200 -91.000 TYR 493 0.840 0.834 1.905 19.006 -99.200 -91.000 HIS 495 0.900 6.604 8.718 12.693 -99.200 -91.000 PHE 498 1.000 5.663 15.064 14.659 -99.200 -91.000 TRP 504 1.040 -3.519 17.444 22.923 -99.200 -91.000 TRP6 504 1.020 -2.631 15.304 23.414 -99.200 -91.000 PHE 509 1.000 9.503 15.033 19.402 -99.200 -91.000 TRP 512 1.040 12.210 21.387 30.013 -99.200 -91.000 TRP6 512 1.020 14.562 21.600 30.089 -99.200 -91.000 HIS 537 0.900 14.360 17.964 53.637 -99.200 -91.000 PHE 547 1.000 9.118 3.929 60.136 -99.200 -91.000