============================================================================= 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 26.843 23.077 -2.613 -99.200 -91.000 PHE 5 1.000 32.143 31.299 6.583 -99.200 -91.000 PHE 8 1.000 31.193 31.118 16.804 -99.200 -91.000 TRP 10 1.040 38.387 32.475 22.851 -99.200 -91.000 TRP6 10 1.020 36.495 31.279 23.642 -99.200 -91.000 TRP 13 1.040 34.614 38.537 23.506 -99.200 -91.000 TRP6 13 1.020 34.861 40.434 24.896 -99.200 -91.000 TRP 19 1.040 30.557 37.964 14.635 -99.200 -91.000 TRP6 19 1.020 32.724 38.289 13.756 -99.200 -91.000 TYR 20 0.840 24.537 38.362 16.603 -99.200 -91.000 HIS 37 0.900 22.788 24.132 5.894 -99.200 -91.000 TRP 39 1.040 28.625 27.093 15.107 -99.200 -91.000 TRP6 39 1.020 30.689 25.951 15.231 -99.200 -91.000 HIS 45 0.900 23.347 36.649 31.513 -99.200 -91.000 TYR 52 0.840 30.860 28.520 23.333 -99.200 -91.000 TYR 58 0.840 12.629 32.031 26.688 -99.200 -91.000 TYR 65 0.840 29.289 36.284 20.242 -99.200 -91.000 HIS 79 0.900 16.267 32.302 7.331 -99.200 -91.000 HIS 93 0.900 28.226 24.353 30.673 -99.200 -91.000 TYR 98 0.840 18.423 36.733 40.666 -99.200 -91.000 TYR 105 0.840 26.393 33.845 42.604 -99.200 -91.000 PHE 108 1.000 20.085 27.631 37.379 -99.200 -91.000 TRP 119 1.040 14.713 25.556 35.006 -99.200 -91.000 TRP6 119 1.020 16.380 24.790 33.502 -99.200 -91.000 HIS 122 0.900 13.815 18.774 42.078 -99.200 -91.000 TYR 131 0.840 28.055 25.543 40.996 -99.200 -91.000 PHE 144 1.000 31.856 24.270 31.708 -99.200 -91.000 HIS 152 0.900 19.809 18.653 29.827 -99.200 -91.000 TRP 164 1.040 16.014 29.339 24.879 -99.200 -91.000 TRP6 164 1.020 18.023 28.146 24.474 -99.200 -91.000 TRP 167 1.040 11.031 33.113 21.747 -99.200 -91.000 TRP6 167 1.020 13.132 34.093 22.222 -99.200 -91.000 PHE 174 1.000 19.880 31.245 15.646 -99.200 -91.000 TRP 177 1.040 18.375 22.687 17.442 -99.200 -91.000 TRP6 177 1.020 17.585 24.910 17.506 -99.200 -91.000 PHE 181 1.000 31.112 18.788 28.184 -99.200 -91.000 TYR 185 0.840 23.310 17.280 26.143 -99.200 -91.000 TYR 193 0.840 16.696 18.794 25.657 -99.200 -91.000 TRP 207 1.040 38.046 17.413 20.955 -99.200 -91.000 TRP6 207 1.020 38.637 19.692 21.135 -99.200 -91.000 TYR 220 0.840 46.628 2.961 9.167 -99.200 -91.000 HIS 225 0.900 38.425 10.284 17.905 -99.200 -91.000 TRP 232 1.040 25.837 11.729 20.612 -99.200 -91.000 TRP6 232 1.020 24.667 12.966 18.971 -99.200 -91.000 PHE 246 1.000 30.936 20.563 14.509 -99.200 -91.000 PHE 248 1.000 36.083 17.670 17.494 -99.200 -91.000 TRP 263 1.040 52.490 7.087 6.206 -99.200 -91.000 TRP6 263 1.020 51.707 6.407 8.329 -99.200 -91.000 TRP 278 1.040 33.950 2.822 9.356 -99.200 -91.000 TRP6 278 1.020 34.446 2.306 11.616 -99.200 -91.000 TRP 279 1.040 25.713 7.122 8.924 -99.200 -91.000 TRP6 279 1.020 24.746 6.305 10.924 -99.200 -91.000 PHE 286 1.000 36.663 20.070 13.028 -99.200 -91.000 HIS 290 0.900 34.539 27.681 19.063 -99.200 -91.000 TRP 299 1.040 44.730 18.256 17.886 -99.200 -91.000 TRP6 299 1.020 42.903 16.766 17.757 -99.200 -91.000 PHE 301 1.000 45.273 20.945 8.433 -99.200 -91.000 TYR 310 0.840 39.643 25.297 4.604 -99.200 -91.000 TYR 312 0.840 40.853 14.408 3.255 -99.200 -91.000 HIS 316 0.900 38.633 13.555 -0.352 -99.200 -91.000 PHE 323 1.000 38.038 29.402 12.468 -99.200 -91.000 TYR 324 0.840 35.068 35.837 9.980 -99.200 -91.000 HIS 326 0.900 41.616 28.146 8.526 -99.200 -91.000 PHE 327 1.000 35.161 32.861 1.999 -99.200 -91.000 PHE 328 1.000 34.843 36.731 5.087 -99.200 -91.000 TRP 330 1.040 44.446 32.205 8.294 -99.200 -91.000 TRP6 330 1.020 46.091 30.550 8.683 -99.200 -91.000 PHE 332 1.000 45.174 30.144 2.869 -99.200 -91.000 HIS 359 0.900 47.286 3.969 -0.028 -99.200 -91.000 TYR 364 0.840 43.975 11.224 -0.195 -99.200 -91.000 TYR 380 0.840 55.266 20.052 -10.197 -99.200 -91.000 PHE 390 1.000 39.274 12.818 -14.299 -99.200 -91.000 HIS 395 0.900 47.481 25.824 -10.472 -99.200 -91.000 TYR 399 0.840 45.189 23.936 -3.614 -99.200 -91.000 TRP 402 1.040 44.612 16.734 -12.922 -99.200 -91.000 TRP6 402 1.020 45.657 16.617 -10.795 -99.200 -91.000