============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 7 1.000 -6.957 -1.582 23.550 -99.200 -91.000 TYR 12 0.840 -20.101 0.837 19.688 -99.200 -91.000 PHE 15 1.000 -20.904 9.007 17.661 -99.200 -91.000 HIS 31 0.900 -25.745 21.863 -0.928 -99.200 -91.000 TYR 46 0.840 -29.481 5.748 5.991 -99.200 -91.000 HIS 53 0.900 -28.774 19.288 8.351 -99.200 -91.000 TYR 71 0.840 -14.603 -10.229 -10.446 -99.200 -91.000 TRP 78 1.040 -17.541 -17.158 -9.757 -99.200 -91.000 TRP6 78 1.020 -15.810 -15.622 -9.269 -99.200 -91.000 TYR 79 0.840 -20.226 -13.480 -2.489 -99.200 -91.000 HIS 91 0.900 -16.185 -4.363 15.153 -99.200 -91.000 TYR 97 0.840 -26.319 2.530 9.722 -99.200 -91.000 PHE 101 1.000 -29.241 0.257 5.076 -99.200 -91.000 PHE 108 1.000 -14.293 -15.195 7.510 -99.200 -91.000 TRP 116 1.040 -4.057 -29.322 5.442 -99.200 -91.000 TRP6 116 1.020 -3.378 -31.398 6.343 -99.200 -91.000 TYR 117 0.840 -1.083 -23.897 12.530 -99.200 -91.000 PHE 118 1.000 4.597 -26.947 3.718 -99.200 -91.000 TYR 138 0.840 7.387 -21.299 15.423 -99.200 -91.000 TYR 153 0.840 -0.445 -10.224 21.545 -99.200 -91.000 TYR 171 0.840 1.645 6.376 32.330 -99.200 -91.000 TYR 176 0.840 2.983 -0.245 27.490 -99.200 -91.000 TYR 179 0.840 7.849 0.246 24.978 -99.200 -91.000 TYR 184 0.840 4.478 -5.210 25.761 -99.200 -91.000 TYR 209 0.840 6.515 -9.492 15.587 -99.200 -91.000 TYR 210 0.840 7.061 -2.284 9.674 -99.200 -91.000 PHE 213 1.000 2.032 -4.128 22.513 -99.200 -91.000 HIS 219 0.900 -5.734 -8.319 14.945 -99.200 -91.000 PHE 223 1.000 -8.721 -10.718 13.796 -99.200 -91.000 TYR 225 0.840 -9.051 -11.065 24.924 -99.200 -91.000 PHE 229 1.000 -14.118 -12.200 14.209 -99.200 -91.000 TYR 244 0.840 -26.177 4.353 -5.093 -99.200 -91.000 HIS 252 0.900 -24.615 14.366 -7.765 -99.200 -91.000 PHE 253 1.000 -22.242 6.085 -7.714 -99.200 -91.000 TYR 271 0.840 -18.779 17.677 -9.244 -99.200 -91.000 TYR 285 0.840 -21.829 23.497 8.458 -99.200 -91.000 PHE 300 1.000 -8.699 20.257 1.505 -99.200 -91.000 HIS 310 0.900 4.627 15.708 9.753 -99.200 -91.000 HIS 316 0.900 3.342 2.392 7.252 -99.200 -91.000 TYR 317 0.840 -3.627 4.668 4.805 -99.200 -91.000 PHE 324 1.000 -10.377 -12.664 -3.598 -99.200 -91.000 PHE 331 1.000 -7.880 -27.543 -3.599 -99.200 -91.000 TRP 332 1.040 -12.121 -25.984 0.254 -99.200 -91.000 TRP6 332 1.020 -11.996 -25.115 -1.943 -99.200 -91.000 HIS 338 0.900 -16.875 -29.000 4.997 -99.200 -91.000 PHE 350 1.000 -1.781 -15.855 8.042 -99.200 -91.000 TYR 352 0.840 -8.356 -16.001 6.031 -99.200 -91.000 TYR 353 0.840 -8.838 -23.697 3.170 -99.200 -91.000 HIS 356 0.900 -19.462 -17.424 0.623 -99.200 -91.000 PHE 358 1.000 -20.439 -18.318 -4.399 -99.200 -91.000 TYR 368 0.840 -6.152 -10.676 4.159 -99.200 -91.000 PHE 376 1.000 7.369 -13.048 -2.480 -99.200 -91.000 PHE 377 1.000 1.879 -13.026 -3.302 -99.200 -91.000 PHE 382 1.000 -4.966 -12.630 -12.565 -99.200 -91.000 PHE 390 1.000 -3.170 -22.304 -9.772 -99.200 -91.000 HIS 397 0.900 -5.434 -27.749 0.923 -99.200 -91.000 PHE 407 1.000 -9.050 -30.900 -8.726 -99.200 -91.000 TYR 409 0.840 -11.324 -18.958 -13.349 -99.200 -91.000 TRP 416 1.040 -7.825 -4.100 -0.948 -99.200 -91.000 TRP6 416 1.020 -9.568 -2.761 -1.823 -99.200 -91.000 TYR 421 0.840 -10.817 6.438 -7.749 -99.200 -91.000 PHE 429 1.000 -2.792 6.395 13.348 -99.200 -91.000 TYR 432 0.840 7.343 8.078 20.077 -99.200 -91.000 PHE 434 1.000 -3.114 4.349 17.401 -99.200 -91.000 HIS 436 0.900 3.624 14.502 16.134 -99.200 -91.000 PHE 437 1.000 1.684 12.418 12.582 -99.200 -91.000 TYR 449 0.840 -17.384 19.899 10.767 -99.200 -91.000 PHE 450 1.000 -10.454 17.041 6.850 -99.200 -91.000 TYR 454 0.840 -7.969 10.179 7.421 -99.200 -91.000 HIS 459 0.900 -6.028 3.474 12.889 -99.200 -91.000 TRP 461 1.040 -11.352 -3.984 13.094 -99.200 -91.000 TRP6 461 1.020 -11.912 -6.179 12.432 -99.200 -91.000