============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 19 1.000 6.272 11.214 -6.230 -99.200 -91.000 PHE 28 1.000 6.952 30.860 -0.352 -99.200 -91.000 PHE 57 1.000 15.375 11.369 0.832 -99.200 -91.000 HIS 66 0.900 21.500 20.313 23.650 -99.200 -91.000 PHE 67 1.000 23.043 23.976 15.691 -99.200 -91.000 HIS 74 0.900 34.562 26.133 25.213 -99.200 -91.000 PHE 93 1.000 19.315 25.893 13.927 -99.200 -91.000 TRP 103 1.040 9.746 37.335 24.669 -99.200 -91.000 TRP6 103 1.020 9.230 35.167 23.840 -99.200 -91.000 TRP 118 1.040 25.682 29.661 6.752 -99.200 -91.000 TRP6 118 1.020 26.454 29.398 4.533 -99.200 -91.000 TYR 121 0.840 16.280 32.015 12.894 -99.200 -91.000 PHE 123 1.000 17.253 30.017 18.507 -99.200 -91.000 PHE 124 1.000 11.961 22.490 22.017 -99.200 -91.000 PHE 125 1.000 11.064 31.134 27.982 -99.200 -91.000 HIS 141 0.900 0.949 32.192 16.962 -99.200 -91.000 PHE 148 1.000 17.969 20.575 29.748 -99.200 -91.000 PHE 167 1.000 4.648 18.175 33.237 -99.200 -91.000 HIS 177 0.900 18.166 14.418 29.717 -99.200 -91.000 HIS 190 0.900 26.763 -2.115 43.152 -99.200 -91.000 TYR 191 0.840 27.627 -0.495 38.838 -99.200 -91.000 TYR 195 0.840 32.548 -3.440 40.090 -99.200 -91.000 HIS 202 0.900 33.357 -1.087 28.154 -99.200 -91.000 PHE 203 1.000 32.375 0.093 35.940 -99.200 -91.000 HIS 204 0.900 27.275 7.506 30.455 -99.200 -91.000 TYR 214 0.840 9.072 2.382 33.357 -99.200 -91.000 HIS 231 0.900 8.515 15.447 21.444 -99.200 -91.000 HIS 234 0.900 17.274 12.796 25.516 -99.200 -91.000 PHE 244 1.000 6.635 7.486 25.247 -99.200 -91.000 HIS 262 0.900 22.487 10.074 20.162 -99.200 -91.000 HIS 263 0.900 20.177 7.365 22.679 -99.200 -91.000 TRP 265 1.040 25.659 4.057 13.561 -99.200 -91.000 TRP6 265 1.020 25.260 3.657 11.262 -99.200 -91.000 PHE 266 1.000 27.518 5.197 17.212 -99.200 -91.000 TYR 271 0.840 28.976 2.451 25.883 -99.200 -91.000 TRP 280 1.040 25.414 11.380 22.381 -99.200 -91.000 TRP6 280 1.020 26.552 9.977 20.847 -99.200 -91.000 HIS 309 0.900 25.749 18.890 15.904 -99.200 -91.000 HIS 312 0.900 30.203 18.611 25.514 -99.200 -91.000 HIS 333 0.900 29.323 13.155 8.987 -99.200 -91.000 PHE 347 1.000 14.804 2.808 11.118 -99.200 -91.000 HIS 358 0.900 6.573 13.973 4.880 -99.200 -91.000 PHE 364 1.000 8.381 19.897 18.154 -99.200 -91.000 TYR 371 0.840 4.003 17.276 5.627 -99.200 -91.000 TYR 376 0.840 3.458 22.816 3.106 -99.200 -91.000 TYR 377 0.840 8.801 29.667 3.692 -99.200 -91.000 HIS 389 0.900 30.819 12.381 3.200 -99.200 -91.000 TRP 402 1.040 34.738 15.352 18.741 -99.200 -91.000 TRP6 402 1.020 33.222 13.640 19.412 -99.200 -91.000 PHE 405 1.000 27.535 8.591 12.693 -99.200 -91.000 PHE 408 1.000 29.669 3.324 8.552 -99.200 -91.000 PHE 410 1.000 27.661 7.564 7.332 -99.200 -91.000 HIS 412 0.900 21.846 6.425 0.448 -99.200 -91.000 TYR 416 0.840 23.087 19.467 -6.665 -99.200 -91.000 PHE 418 1.000 18.352 23.658 -4.367 -99.200 -91.000 TYR 425 0.840 27.139 20.125 1.328 -99.200 -91.000 HIS 438 0.900 12.091 33.452 5.815 -99.200 -91.000 PHE 441 1.000 3.720 32.018 12.928 -99.200 -91.000 PHE 442 1.000 8.124 26.673 16.277 -99.200 -91.000