============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 5 1.000 19.008 -3.058 -8.909 -99.200 -91.000 TYR 7 0.840 15.374 -5.796 -6.618 -99.200 -91.000 TYR 39 0.840 23.547 1.229 6.064 -99.200 -91.000 HIS 60 0.900 3.362 5.234 18.660 -99.200 -91.000 PHE 71 1.000 2.512 5.538 3.641 -99.200 -91.000 PHE 79 1.000 8.164 10.745 -7.294 -99.200 -91.000 TRP 114 1.040 27.479 6.618 7.589 -99.200 -91.000 TRP6 114 1.020 25.569 7.622 6.650 -99.200 -91.000 TRP 144 1.040 17.188 -5.496 -0.746 -99.200 -91.000 TRP6 144 1.020 16.841 -3.325 0.106 -99.200 -91.000 PHE 148 1.000 11.594 -3.911 -2.076 -99.200 -91.000 TYR 156 0.840 -2.003 -1.795 4.193 -99.200 -91.000 HIS 159 0.900 -2.846 5.581 5.709 -99.200 -91.000 HIS 166 0.900 0.124 3.566 19.997 -99.200 -91.000 PHE 173 1.000 7.719 -8.844 12.370 -99.200 -91.000 PHE 201 1.000 4.260 -9.678 14.259 -99.200 -91.000 TYR 217 0.840 -13.299 8.289 9.780 -99.200 -91.000 HIS 219 0.900 -17.868 -2.708 11.229 -99.200 -91.000 HIS 240 0.900 -3.979 4.077 -0.394 -99.200 -91.000 TYR 260 0.840 -16.420 16.203 -7.430 -99.200 -91.000 HIS 262 0.900 -7.074 9.963 -8.543 -99.200 -91.000 HIS 269 0.900 -17.411 8.590 -2.545 -99.200 -91.000 TYR 270 0.840 -17.241 1.614 -1.333 -99.200 -91.000 TYR 271 0.840 -14.843 3.333 5.859 -99.200 -91.000 PHE 274 1.000 -15.295 9.715 5.932 -99.200 -91.000 TYR 277 0.840 -18.933 15.376 6.932 -99.200 -91.000 HIS 279 0.900 -19.273 19.436 2.328 -99.200 -91.000 PHE 280 1.000 -17.110 11.874 0.319 -99.200 -91.000 TYR 284 0.840 -12.778 13.951 -12.517 -99.200 -91.000 TRP 288 1.040 -1.392 3.919 -9.665 -99.200 -91.000 TRP6 288 1.020 0.621 4.318 -10.832 -99.200 -91.000 TRP 289 1.040 -3.081 3.272 -14.676 -99.200 -91.000 TRP6 289 1.020 -3.358 3.594 -16.997 -99.200 -91.000 PHE 295 1.000 -4.323 13.705 -9.665 -99.200 -91.000 PHE 298 1.000 -11.493 17.690 -9.135 -99.200 -91.000 TYR 316 0.840 -1.473 17.540 -13.032 -99.200 -91.000 TYR 321 0.840 -2.772 23.050 -2.456 -99.200 -91.000 PHE 328 1.000 7.583 16.129 -8.383 -99.200 -91.000 HIS 333 0.900 3.958 17.996 2.990 -99.200 -91.000 HIS 341 0.900 -7.145 21.888 12.325 -99.200 -91.000 PHE 344 1.000 -6.865 19.404 4.697 -99.200 -91.000 HIS 350 0.900 -4.905 26.661 -6.145 -99.200 -91.000 PHE 369 1.000 -21.507 -5.594 -1.906 -99.200 -91.000 HIS 371 0.900 -14.749 -6.991 8.995 -99.200 -91.000 PHE 393 1.000 -17.814 -16.277 -3.695 -99.200 -91.000 TYR 408 0.840 -4.835 -11.814 -17.424 -99.200 -91.000 TYR 409 0.840 -4.675 -8.342 -14.037 -99.200 -91.000 PHE 412 1.000 -9.604 -14.116 -15.311 -99.200 -91.000 TYR 430 0.840 -10.585 3.074 -9.706 -99.200 -91.000 TYR 432 0.840 -11.734 -5.860 -11.697 -99.200 -91.000 TYR 456 0.840 -8.584 -8.035 8.754 -99.200 -91.000 PHE 469 1.000 -19.930 -23.333 1.900 -99.200 -91.000 TYR 481 0.840 -7.436 -16.655 -3.314 -99.200 -91.000 TRP 485 1.040 3.189 -7.358 -8.668 -99.200 -91.000 TRP6 485 1.020 5.141 -6.272 -7.924 -99.200 -91.000 TYR 486 0.840 3.148 0.871 -9.481 -99.200 -91.000 HIS 506 0.900 -3.685 -18.624 -10.966 -99.200 -91.000 PHE 514 1.000 10.020 -7.496 -4.929 -99.200 -91.000 PHE 527 1.000 3.675 -20.391 0.782 -99.200 -91.000 PHE 542 1.000 -5.149 -18.212 -14.151 -99.200 -91.000 PHE 543 1.000 -12.264 -19.550 -13.361 -99.200 -91.000