============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 5 0.900 5.898 21.768 35.214 -99.200 -91.000 TRP 25 1.040 22.710 22.137 28.547 -99.200 -91.000 TRP6 25 1.020 22.105 22.041 30.822 -99.200 -91.000 TRP 43 1.040 5.281 38.268 29.504 -99.200 -91.000 TRP6 43 1.020 5.339 36.173 28.462 -99.200 -91.000 TRP 51 1.040 -5.524 37.142 19.456 -99.200 -91.000 TRP6 51 1.020 -5.209 34.980 18.554 -99.200 -91.000 PHE 88 1.000 22.133 39.582 6.181 -99.200 -91.000 PHE 93 1.000 9.904 42.267 11.099 -99.200 -91.000 HIS 122 0.900 31.510 33.444 -8.378 -99.200 -91.000 TYR 130 0.840 21.284 43.961 7.044 -99.200 -91.000 PHE 159 1.000 18.687 19.642 2.111 -99.200 -91.000 TRP 161 1.040 19.831 27.357 6.365 -99.200 -91.000 TRP6 161 1.020 19.852 25.766 4.619 -99.200 -91.000 HIS 163 0.900 14.297 28.018 12.036 -99.200 -91.000 TRP 182 1.040 12.130 36.515 6.495 -99.200 -91.000 TRP6 182 1.020 11.436 34.285 6.200 -99.200 -91.000 TYR 186 0.840 6.659 36.998 10.422 -99.200 -91.000 HIS 191 0.900 -1.948 37.174 2.395 -99.200 -91.000 TYR 211 0.840 22.602 29.062 19.997 -99.200 -91.000 TRP 216 1.040 28.256 35.976 15.376 -99.200 -91.000 TRP6 216 1.020 28.965 36.938 13.349 -99.200 -91.000 TRP 218 1.040 31.383 26.188 12.103 -99.200 -91.000 TRP6 218 1.020 30.307 27.147 10.239 -99.200 -91.000 TRP 230 1.040 28.848 33.436 0.942 -99.200 -91.000 TRP6 230 1.020 30.532 33.677 -0.702 -99.200 -91.000 PHE 231 1.000 33.326 39.189 8.965 -99.200 -91.000 HIS 244 0.900 27.269 37.578 26.329 -99.200 -91.000 PHE 279 1.000 20.916 10.679 25.313 -99.200 -91.000 HIS 296 0.900 22.641 9.252 9.893 -99.200 -91.000 TYR 305 0.840 20.590 16.224 15.332 -99.200 -91.000 HIS 325 0.900 -3.238 22.591 31.186 -99.200 -91.000 TYR 343 0.840 6.347 9.565 13.135 -99.200 -91.000 TYR 348 0.840 3.646 12.536 16.069 -99.200 -91.000 TYR 373 0.840 4.817 30.911 6.504 -99.200 -91.000 PHE 413 1.000 -3.832 31.043 14.227 -99.200 -91.000 TRP 421 1.040 -5.215 35.987 7.494 -99.200 -91.000 TRP6 421 1.020 -5.453 37.336 9.421 -99.200 -91.000 HIS 425 0.900 -3.652 35.313 -0.170 -99.200 -91.000 TYR 427 0.840 -7.410 32.875 9.877 -99.200 -91.000 HIS 430 0.900 7.689 30.725 11.323 -99.200 -91.000 HIS 431 0.900 1.638 30.893 17.142 -99.200 -91.000 PHE 441 1.000 6.080 30.729 29.246 -99.200 -91.000 TYR 442 0.840 11.299 26.269 22.780 -99.200 -91.000 TYR 449 0.840 9.092 21.891 10.827 -99.200 -91.000 TRP 452 1.040 17.988 16.586 11.064 -99.200 -91.000 TRP6 452 1.020 18.212 15.331 9.087 -99.200 -91.000 PHE 456 1.000 18.835 30.758 23.011 -99.200 -91.000 TYR 458 0.840 15.753 32.851 26.598 -99.200 -91.000 TRP 478 1.040 -9.908 25.079 22.043 -99.200 -91.000 TRP6 478 1.020 -9.068 23.614 20.400 -99.200 -91.000 TYR 480 0.840 -11.776 34.146 17.499 -99.200 -91.000 TYR 489 0.840 -9.933 17.293 26.234 -99.200 -91.000