============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. HIS 1 0.900 25.429 23.587 -2.442 -99.200 -91.000 PHE 5 1.000 30.726 31.726 6.826 -99.200 -91.000 PHE 8 1.000 29.408 31.656 16.931 -99.200 -91.000 TRP 10 1.040 36.489 32.657 23.297 -99.200 -91.000 TRP6 10 1.020 34.513 31.543 23.983 -99.200 -91.000 TRP 13 1.040 33.229 38.827 23.678 -99.200 -91.000 TRP6 13 1.020 33.533 40.660 25.127 -99.200 -91.000 TRP 19 1.040 29.485 38.519 14.774 -99.200 -91.000 TRP6 19 1.020 31.734 38.742 13.989 -99.200 -91.000 TYR 20 0.840 23.427 39.294 16.616 -99.200 -91.000 HIS 37 0.900 21.100 25.029 6.057 -99.200 -91.000 TRP 39 1.040 26.796 27.786 15.248 -99.200 -91.000 TRP6 39 1.020 28.770 26.490 15.387 -99.200 -91.000 HIS 45 0.900 21.431 37.360 31.469 -99.200 -91.000 TYR 52 0.840 28.872 29.283 23.411 -99.200 -91.000 TYR 58 0.840 10.856 33.403 26.381 -99.200 -91.000 TYR 65 0.840 27.833 36.931 20.334 -99.200 -91.000 HIS 79 0.900 15.228 33.776 7.166 -99.200 -91.000 HIS 93 0.900 26.006 25.110 30.407 -99.200 -91.000 TYR 98 0.840 15.880 37.605 40.349 -99.200 -91.000 TYR 105 0.840 23.359 34.746 42.858 -99.200 -91.000 PHE 108 1.000 17.850 28.388 37.163 -99.200 -91.000 TRP 119 1.040 12.444 26.466 34.674 -99.200 -91.000 TRP6 119 1.020 14.204 25.856 33.208 -99.200 -91.000 HIS 122 0.900 11.296 19.376 41.626 -99.200 -91.000 TYR 131 0.840 25.384 26.328 40.944 -99.200 -91.000 PHE 144 1.000 29.640 25.325 31.619 -99.200 -91.000 HIS 152 0.900 17.602 19.720 29.546 -99.200 -91.000 TRP 164 1.040 14.131 30.712 24.672 -99.200 -91.000 TRP6 164 1.020 16.040 29.393 24.298 -99.200 -91.000 TRP 167 1.040 9.455 34.613 21.592 -99.200 -91.000 TRP6 167 1.020 11.650 35.348 22.083 -99.200 -91.000 PHE 174 1.000 18.323 32.444 15.632 -99.200 -91.000 TRP 177 1.040 16.278 24.021 17.305 -99.200 -91.000 TRP6 177 1.020 15.640 26.325 17.339 -99.200 -91.000 PHE 181 1.000 29.007 20.126 28.278 -99.200 -91.000 TYR 185 0.840 21.057 18.401 26.054 -99.200 -91.000 TYR 193 0.840 14.516 20.076 25.316 -99.200 -91.000 TRP 207 1.040 35.408 17.672 21.426 -99.200 -91.000 TRP6 207 1.020 36.141 19.909 21.738 -99.200 -91.000 TYR 220 0.840 44.215 3.067 10.405 -99.200 -91.000 HIS 225 0.900 35.524 10.633 18.619 -99.200 -91.000 TRP 232 1.040 23.584 12.519 20.749 -99.200 -91.000 TRP6 232 1.020 22.431 13.842 19.138 -99.200 -91.000 PHE 246 1.000 28.815 21.137 14.585 -99.200 -91.000 PHE 248 1.000 33.497 18.102 17.964 -99.200 -91.000 TRP 263 1.040 50.158 6.890 7.516 -99.200 -91.000 TRP6 263 1.020 49.316 6.257 9.639 -99.200 -91.000 TRP 278 1.040 31.456 3.298 10.143 -99.200 -91.000 TRP6 278 1.020 31.657 2.764 12.442 -99.200 -91.000 TRP 279 1.040 23.367 7.959 9.136 -99.200 -91.000 TRP6 279 1.020 22.241 7.299 11.109 -99.200 -91.000 PHE 286 1.000 34.544 20.402 13.565 -99.200 -91.000 HIS 290 0.900 32.410 28.104 19.392 -99.200 -91.000 TRP 299 1.040 42.093 18.261 18.812 -99.200 -91.000 TRP6 299 1.020 40.206 16.905 18.401 -99.200 -91.000 PHE 301 1.000 43.251 20.888 9.353 -99.200 -91.000 TYR 310 0.840 37.925 25.382 5.221 -99.200 -91.000 TYR 312 0.840 38.838 14.470 4.125 -99.200 -91.000 HIS 316 0.900 36.750 13.725 0.478 -99.200 -91.000 PHE 323 1.000 36.298 29.641 12.980 -99.200 -91.000 TYR 324 0.840 33.704 36.173 10.198 -99.200 -91.000 HIS 326 0.900 39.795 28.193 9.102 -99.200 -91.000 PHE 327 1.000 33.798 33.061 2.451 -99.200 -91.000 PHE 328 1.000 33.435 36.964 5.173 -99.200 -91.000 TRP 330 1.040 42.801 32.221 9.222 -99.200 -91.000 TRP6 330 1.020 44.210 30.396 9.603 -99.200 -91.000 PHE 332 1.000 43.524 30.006 3.735 -99.200 -91.000 HIS 359 0.900 45.049 3.780 1.324 -99.200 -91.000 TYR 364 0.840 42.022 11.205 0.906 -99.200 -91.000 TYR 380 0.840 55.841 18.404 -9.202 -99.200 -91.000 PHE 390 1.000 37.945 12.515 -12.961 -99.200 -91.000 HIS 395 0.900 46.565 25.303 -9.203 -99.200 -91.000 TYR 399 0.840 43.707 23.686 -2.594 -99.200 -91.000 TRP 402 1.040 43.374 16.351 -11.807 -99.200 -91.000 TRP6 402 1.020 44.346 16.170 -9.661 -99.200 -91.000