============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. HIS 17 0.900 3.981 -20.525 -1.272 -99.200 -91.000 HIS 19 0.900 6.204 -20.815 -8.033 -99.200 -91.000 PHE 26 1.000 5.300 -3.972 -20.511 -99.200 -91.000 TYR 70 0.840 -11.997 -24.472 -16.234 -99.200 -91.000 TYR 78 0.840 -19.361 -4.684 -6.753 -99.200 -91.000 PHE 103 1.000 -3.170 -16.285 -14.308 -99.200 -91.000 TRP 114 1.040 -1.651 -3.692 -19.153 -99.200 -91.000 TRP6 114 1.020 0.210 -5.135 -19.415 -99.200 -91.000 HIS 125 0.900 13.031 0.742 -22.394 -99.200 -91.000 TYR 127 0.840 6.122 2.173 -14.377 -99.200 -91.000 PHE 129 1.000 0.162 2.032 -11.779 -99.200 -91.000 HIS 136 0.900 -9.934 -3.323 -8.253 -99.200 -91.000 TYR 153 0.840 3.886 -12.829 -3.362 -99.200 -91.000 TYR 186 0.840 14.100 -8.656 -13.199 -99.200 -91.000 PHE 188 1.000 10.014 -10.317 -7.947 -99.200 -91.000 TYR 197 0.840 -5.308 -5.944 1.805 -99.200 -91.000 TRP 218 1.040 13.663 -0.442 -6.099 -99.200 -91.000 TRP6 218 1.020 14.980 -1.603 -7.678 -99.200 -91.000 TYR 229 0.840 16.193 16.976 0.063 -99.200 -91.000 PHE 231 1.000 9.440 9.942 -1.167 -99.200 -91.000 TYR 248 0.840 9.761 -3.608 8.083 -99.200 -91.000 TRP 250 1.040 6.127 -6.753 7.246 -99.200 -91.000 TRP6 250 1.020 4.620 -8.262 6.230 -99.200 -91.000 TYR 253 0.840 8.866 1.099 4.092 -99.200 -91.000 PHE 262 1.000 -0.181 4.054 -6.471 -99.200 -91.000 TYR 264 0.840 -6.235 4.234 -3.946 -99.200 -91.000 PHE 274 1.000 3.579 -0.743 -5.981 -99.200 -91.000 HIS 292 0.900 -1.870 6.022 6.350 -99.200 -91.000 HIS 296 0.900 -1.871 0.871 6.084 -99.200 -91.000 TRP 298 1.040 4.751 -3.031 13.501 -99.200 -91.000 TRP6 298 1.020 6.156 -1.547 12.290 -99.200 -91.000 TRP 308 1.040 -12.176 -5.850 1.415 -99.200 -91.000 TRP6 308 1.020 -10.053 -4.916 1.862 -99.200 -91.000 HIS 310 0.900 -15.923 -5.574 10.693 -99.200 -91.000 PHE 311 1.000 -9.971 0.590 4.013 -99.200 -91.000 TRP 312 1.040 -13.390 0.521 12.329 -99.200 -91.000 TRP6 312 1.020 -12.268 1.156 14.310 -99.200 -91.000 HIS 317 0.900 -6.648 0.354 15.555 -99.200 -91.000 TYR 320 0.840 -3.303 6.484 18.469 -99.200 -91.000 HIS 324 0.900 1.016 8.468 19.389 -99.200 -91.000 PHE 330 1.000 8.953 16.611 11.551 -99.200 -91.000 PHE 334 1.000 3.762 18.403 12.114 -99.200 -91.000 HIS 336 0.900 -2.878 17.471 20.944 -99.200 -91.000 PHE 337 1.000 -1.081 22.139 11.431 -99.200 -91.000 TRP 343 1.040 -13.507 17.653 14.253 -99.200 -91.000 TRP6 343 1.020 -14.562 15.798 15.282 -99.200 -91.000 PHE 353 1.000 -19.111 10.212 1.398 -99.200 -91.000 HIS 357 0.900 -23.733 8.320 1.476 -99.200 -91.000 PHE 359 1.000 -21.149 4.392 0.425 -99.200 -91.000 TYR 375 0.840 -10.028 5.232 -0.342 -99.200 -91.000 TYR 380 0.840 -7.598 6.430 4.863 -99.200 -91.000 PHE 384 1.000 -6.077 10.779 15.051 -99.200 -91.000 PHE 388 1.000 -6.170 13.292 19.726 -99.200 -91.000 TYR 389 0.840 -14.443 9.584 23.308 -99.200 -91.000 PHE 400 1.000 -5.930 3.892 22.505 -99.200 -91.000 PHE 403 1.000 -6.090 -1.234 22.459 -99.200 -91.000 TYR 407 0.840 -5.432 -3.900 17.224 -99.200 -91.000 PHE 411 1.000 -6.860 -9.461 18.170 -99.200 -91.000 TYR 413 0.840 3.017 -13.011 12.019 -99.200 -91.000 TRP 421 1.040 -9.956 -1.955 18.299 -99.200 -91.000 TRP6 421 1.020 -11.678 -0.509 19.056 -99.200 -91.000 PHE 424 1.000 -5.721 -6.933 23.226 -99.200 -91.000 TYR 426 0.840 -15.570 -2.710 26.962 -99.200 -91.000 TYR 428 0.840 -3.439 -2.928 27.322 -99.200 -91.000 PHE 429 1.000 -6.809 0.662 27.814 -99.200 -91.000 TRP 441 1.040 -18.529 1.052 23.226 -99.200 -91.000 TRP6 441 1.020 -16.410 1.481 22.267 -99.200 -91.000 TRP 444 1.040 -17.554 7.462 19.676 -99.200 -91.000 TRP6 444 1.020 -16.017 8.817 18.489 -99.200 -91.000 TYR 446 0.840 -21.980 -1.075 15.137 -99.200 -91.000 TYR 457 0.840 -8.968 17.437 17.805 -99.200 -91.000 TRP 472 1.040 -6.666 36.640 3.133 -99.200 -91.000 TRP6 472 1.020 -6.678 37.876 1.115 -99.200 -91.000 PHE 483 1.000 -6.129 40.334 3.772 -99.200 -91.000 HIS 494 0.900 4.029 20.321 7.486 -99.200 -91.000 PHE 499 1.000 -4.852 31.566 4.180 -99.200 -91.000 HIS 513 0.900 -12.671 39.537 -0.367 -99.200 -91.000 TYR 521 0.840 -1.289 35.994 1.069 -99.200 -91.000 PHE 523 1.000 -1.471 31.257 -1.180 -99.200 -91.000 PHE 533 1.000 -7.374 18.896 -3.728 -99.200 -91.000 TRP 535 1.040 -3.914 29.153 -5.910 -99.200 -91.000 TRP6 535 1.020 -5.033 31.142 -5.249 -99.200 -91.000 TRP 544 1.040 -9.328 34.551 -11.427 -99.200 -91.000 TRP6 544 1.020 -7.273 34.508 -10.235 -99.200 -91.000 PHE 563 1.000 -3.501 16.044 -4.346 -99.200 -91.000 PHE 568 1.000 -11.417 15.620 -14.726 -99.200 -91.000 PHE 574 1.000 -16.348 28.972 -13.168 -99.200 -91.000 HIS 578 0.900 -21.162 20.572 -17.108 -99.200 -91.000 TYR 585 0.840 -14.276 10.676 -17.755 -99.200 -91.000 HIS 588 0.900 -6.670 14.274 -20.986 -99.200 -91.000 HIS 593 0.900 -5.740 2.482 -11.660 -99.200 -91.000