============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. HIS 18 0.900 55.409 53.433 44.751 -99.200 -91.000 HIS 27 0.900 61.722 59.126 31.435 -99.200 -91.000 HIS 36 0.900 57.336 57.778 14.708 -99.200 -91.000 PHE 37 1.000 55.661 54.043 13.389 -99.200 -91.000 PHE 40 1.000 47.533 52.613 13.455 -99.200 -91.000 TYR 41 0.840 41.022 58.630 10.637 -99.200 -91.000 TYR 64 0.840 39.796 49.714 19.937 -99.200 -91.000 PHE 65 1.000 44.506 49.255 27.257 -99.200 -91.000 TYR 80 0.840 48.268 53.178 0.581 -99.200 -91.000 TRP 88 1.040 35.775 50.405 -11.258 -99.200 -91.000 TRP6 88 1.020 34.630 49.933 -9.235 -99.200 -91.000 TYR 94 0.840 42.097 49.676 -21.656 -99.200 -91.000 HIS 96 0.900 40.902 43.213 -14.224 -99.200 -91.000 TRP 103 1.040 42.452 46.919 -10.097 -99.200 -91.000 TRP6 103 1.020 40.861 47.722 -11.646 -99.200 -91.000 HIS 136 0.900 37.119 24.065 6.380 -99.200 -91.000 PHE 142 1.000 50.482 20.974 4.239 -99.200 -91.000 PHE 143 1.000 42.670 14.723 8.626 -99.200 -91.000 TYR 150 0.840 43.011 7.307 13.722 -99.200 -91.000 PHE 159 1.000 37.494 32.487 17.081 -99.200 -91.000 HIS 163 0.900 35.450 22.111 18.670 -99.200 -91.000 TYR 164 0.840 31.469 25.703 15.293 -99.200 -91.000 HIS 173 0.900 39.565 13.184 4.906 -99.200 -91.000 PHE 214 1.000 48.368 23.092 20.414 -99.200 -91.000 HIS 218 0.900 43.306 28.800 23.944 -99.200 -91.000 PHE 219 1.000 39.062 32.017 21.979 -99.200 -91.000 TYR 220 0.840 37.510 32.495 27.026 -99.200 -91.000 HIS 224 0.900 54.014 33.144 21.092 -99.200 -91.000 PHE 225 1.000 49.118 27.272 22.998 -99.200 -91.000 TYR 240 0.840 52.252 16.554 6.229 -99.200 -91.000 PHE 243 1.000 52.160 26.137 15.131 -99.200 -91.000 HIS 247 0.900 43.273 36.393 18.851 -99.200 -91.000 TYR 255 0.840 62.352 35.296 13.458 -99.200 -91.000 HIS 257 0.900 62.370 29.108 4.660 -99.200 -91.000 TRP 259 1.040 60.794 29.570 14.662 -99.200 -91.000 TRP6 259 1.020 58.932 30.924 15.223 -99.200 -91.000 PHE 263 1.000 48.836 23.189 7.918 -99.200 -91.000 TRP 266 1.040 48.297 35.993 8.069 -99.200 -91.000 TRP6 266 1.020 49.848 34.488 7.101 -99.200 -91.000 TYR 269 0.840 39.152 39.840 11.213 -99.200 -91.000 TYR 271 0.840 47.390 41.527 18.305 -99.200 -91.000 PHE 283 1.000 55.112 29.173 6.059 -99.200 -91.000 HIS 285 0.900 59.878 25.383 4.984 -99.200 -91.000 HIS 288 0.900 55.661 20.497 3.398 -99.200 -91.000 HIS 290 0.900 58.629 21.979 -7.081 -99.200 -91.000 TRP 299 1.040 40.414 32.727 -13.037 -99.200 -91.000 TRP6 299 1.020 40.513 34.354 -14.747 -99.200 -91.000 PHE 300 1.000 43.697 35.686 -10.847 -99.200 -91.000 HIS 302 0.900 47.289 28.345 -16.508 -99.200 -91.000 PHE 308 1.000 44.779 36.926 -17.041 -99.200 -91.000 PHE 323 1.000 47.500 24.539 -1.378 -99.200 -91.000 HIS 337 0.900 50.358 49.129 -0.447 -99.200 -91.000 PHE 343 1.000 51.864 45.691 11.796 -99.200 -91.000 TYR 361 0.840 53.423 51.418 33.381 -99.200 -91.000 TYR 364 0.840 55.524 47.536 39.200 -99.200 -91.000 HIS 368 0.900 52.592 48.835 44.054 -99.200 -91.000 TYR 370 0.840 43.179 46.235 43.521 -99.200 -91.000 HIS 381 0.900 59.717 33.253 30.094 -99.200 -91.000 PHE 393 1.000 39.113 42.121 37.154 -99.200 -91.000 PHE 401 1.000 32.767 44.062 28.816 -99.200 -91.000 TYR 427 0.840 45.975 50.814 17.656 -99.200 -91.000 PHE 430 1.000 55.357 52.131 27.737 -99.200 -91.000 HIS 431 0.900 48.439 59.598 30.736 -99.200 -91.000 TYR 434 0.840 48.768 56.786 36.165 -99.200 -91.000 PHE 436 1.000 42.703 48.276 32.395 -99.200 -91.000