============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 5 1.000 19.978 18.323 11.109 -99.200 -91.000 HIS 7 0.900 16.180 25.820 13.487 -99.200 -91.000 PHE 9 1.000 13.075 30.061 15.076 -99.200 -91.000 TRP 11 1.040 16.617 26.934 22.253 -99.200 -91.000 TRP6 11 1.020 17.073 25.330 23.940 -99.200 -91.000 TRP 13 1.040 26.125 32.459 20.225 -99.200 -91.000 TRP6 13 1.020 24.509 31.580 18.719 -99.200 -91.000 TYR 23 0.840 17.243 15.794 26.799 -99.200 -91.000 TYR 29 0.840 18.032 14.988 20.150 -99.200 -91.000 HIS 40 0.900 20.955 39.640 13.999 -99.200 -91.000 TRP 46 1.040 10.394 34.880 12.819 -99.200 -91.000 TRP6 46 1.020 11.252 33.932 10.817 -99.200 -91.000 TRP 47 1.040 10.545 38.864 10.242 -99.200 -91.000 TRP6 47 1.020 11.206 41.140 10.076 -99.200 -91.000 TYR 50 0.840 16.914 33.173 8.641 -99.200 -91.000 TYR 55 0.840 29.561 37.287 5.254 -99.200 -91.000 PHE 67 1.000 29.526 30.294 16.574 -99.200 -91.000 TYR 82 0.840 25.104 19.560 11.163 -99.200 -91.000 HIS 89 0.900 19.033 36.659 1.631 -99.200 -91.000 PHE 103 1.000 21.902 47.730 6.765 -99.200 -91.000 PHE 108 1.000 24.792 45.562 2.984 -99.200 -91.000 TYR 111 0.840 29.441 40.986 0.220 -99.200 -91.000 PHE 116 1.000 24.923 43.592 -2.540 -99.200 -91.000 HIS 117 0.900 22.861 38.514 -9.315 -99.200 -91.000 TYR 127 0.840 9.402 31.766 -6.200 -99.200 -91.000 TYR 132 0.840 18.427 37.052 -15.693 -99.200 -91.000 TYR 151 0.840 35.006 41.246 -2.445 -99.200 -91.000 TYR 159 0.840 30.178 33.387 8.143 -99.200 -91.000 PHE 171 1.000 29.926 25.536 7.492 -99.200 -91.000 PHE 173 1.000 26.374 26.255 1.460 -99.200 -91.000 HIS 178 0.900 14.932 32.536 -4.086 -99.200 -91.000 PHE 198 1.000 20.637 21.569 6.692 -99.200 -91.000 TYR 214 0.840 20.066 24.118 -6.094 -99.200 -91.000 PHE 223 1.000 11.133 23.104 2.861 -99.200 -91.000 TYR 225 0.840 9.615 12.595 5.904 -99.200 -91.000 PHE 233 1.000 1.113 10.413 11.401 -99.200 -91.000 TRP 240 1.040 -3.513 5.835 1.859 -99.200 -91.000 TRP6 240 1.020 -4.424 8.017 1.731 -99.200 -91.000 PHE 244 1.000 6.176 9.715 3.699 -99.200 -91.000 TRP 248 1.040 4.207 7.890 -0.824 -99.200 -91.000 TRP6 248 1.020 2.554 9.150 0.306 -99.200 -91.000 PHE 250 1.000 8.200 12.143 -0.286 -99.200 -91.000 PHE 259 1.000 11.900 20.231 7.084 -99.200 -91.000 HIS 263 0.900 13.514 28.875 10.127 -99.200 -91.000 HIS 269 0.900 6.485 33.248 5.974 -99.200 -91.000 PHE 278 1.000 4.501 25.223 19.278 -99.200 -91.000 TYR 284 0.840 5.845 18.407 16.567 -99.200 -91.000 PHE 290 1.000 5.963 6.891 8.972 -99.200 -91.000 TYR 294 0.840 9.405 4.750 5.973 -99.200 -91.000 TYR 296 0.840 13.199 9.867 2.114 -99.200 -91.000 TYR 298 0.840 21.548 14.132 9.513 -99.200 -91.000 TYR 305 0.840 10.142 31.815 19.323 -99.200 -91.000 PHE 307 1.000 4.154 30.661 16.243 -99.200 -91.000 HIS 308 0.900 2.365 33.278 23.661 -99.200 -91.000 HIS 321 0.900 19.625 24.819 30.364 -99.200 -91.000 PHE 329 1.000 9.470 20.041 29.050 -99.200 -91.000 TRP 333 1.040 13.078 29.424 25.887 -99.200 -91.000 TRP6 333 1.020 13.969 30.256 23.849 -99.200 -91.000 HIS 337 0.900 15.533 20.052 22.852 -99.200 -91.000 TRP 339 1.040 7.581 18.211 23.936 -99.200 -91.000 TRP6 339 1.020 5.726 18.583 22.515 -99.200 -91.000 TYR 341 0.840 4.321 9.249 23.372 -99.200 -91.000 PHE 348 1.000 12.635 1.975 16.500 -99.200 -91.000 TRP 356 1.040 20.269 2.467 8.067 -99.200 -91.000 TRP6 356 1.020 19.293 4.444 8.953 -99.200 -91.000 TRP 361 1.040 3.035 -1.568 6.380 -99.200 -91.000 TRP6 361 1.020 3.888 0.554 6.987 -99.200 -91.000 TRP 362 1.040 -1.149 -6.006 11.004 -99.200 -91.000 TRP6 362 1.020 -2.166 -4.282 12.281 -99.200 -91.000 PHE 371 1.000 7.943 1.122 10.520 -99.200 -91.000 HIS 378 0.900 7.815 -5.080 14.892 -99.200 -91.000 TYR 401 0.840 12.910 -6.775 23.615 -99.200 -91.000 TRP 436 1.040 -5.879 9.844 18.084 -99.200 -91.000 TRP6 436 1.020 -5.387 11.983 17.203 -99.200 -91.000 HIS 442 0.900 16.713 0.575 21.792 -99.200 -91.000