============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. HIS 2 0.900 63.276 55.177 -26.194 -99.200 -91.000 PHE 10 1.000 45.943 70.036 -6.143 -99.200 -91.000 PHE 12 1.000 55.863 62.584 -8.285 -99.200 -91.000 HIS 36 0.900 58.307 56.027 -23.020 -99.200 -91.000 PHE 41 1.000 55.358 71.438 -15.623 -99.200 -91.000 HIS 45 0.900 50.118 70.471 -2.386 -99.200 -91.000 PHE 48 1.000 60.027 69.347 -2.102 -99.200 -91.000 PHE 59 1.000 40.992 82.719 -8.289 -99.200 -91.000 TYR 69 0.840 65.286 70.128 -12.494 -99.200 -91.000 TYR 78 0.840 60.761 71.173 -13.953 -99.200 -91.000 TYR 91 0.840 43.893 66.546 -2.397 -99.200 -91.000 TRP 95 1.040 33.960 73.297 -2.592 -99.200 -91.000 TRP6 95 1.020 34.850 71.267 -3.423 -99.200 -91.000 PHE 105 1.000 49.436 72.073 -10.854 -99.200 -91.000 HIS 127 0.900 48.665 59.899 -17.635 -99.200 -91.000 PHE 128 1.000 43.867 66.371 -17.812 -99.200 -91.000 HIS 129 0.900 47.669 60.738 -13.507 -99.200 -91.000 TRP 131 1.040 38.066 67.062 -8.187 -99.200 -91.000 TRP6 131 1.020 38.113 69.296 -7.418 -99.200 -91.000 HIS 132 0.900 41.623 67.239 -6.425 -99.200 -91.000 PHE 135 1.000 39.929 74.912 -12.645 -99.200 -91.000 TYR 143 0.840 46.118 79.921 -23.597 -99.200 -91.000 PHE 144 1.000 51.886 75.999 -24.080 -99.200 -91.000 PHE 150 1.000 40.210 63.837 -16.092 -99.200 -91.000 HIS 153 0.900 44.762 57.947 -10.184 -99.200 -91.000 PHE 163 1.000 34.958 83.809 -8.890 -99.200 -91.000 TYR 164 0.840 35.749 79.018 -7.415 -99.200 -91.000 PHE 165 1.000 35.396 75.056 -14.819 -99.200 -91.000 HIS 166 0.900 33.053 83.196 -17.050 -99.200 -91.000 TYR 176 0.840 24.906 74.047 -19.479 -99.200 -91.000 HIS 183 0.900 30.364 65.902 -19.108 -99.200 -91.000 TYR 187 0.840 33.663 69.191 -24.676 -99.200 -91.000 TYR 199 0.840 35.467 53.844 -9.991 -99.200 -91.000 TRP 204 1.040 28.317 52.516 -19.786 -99.200 -91.000 TRP6 204 1.020 30.373 52.996 -20.850 -99.200 -91.000 PHE 206 1.000 31.897 61.088 -15.199 -99.200 -91.000 PHE 207 1.000 34.472 56.373 -15.645 -99.200 -91.000 PHE 210 1.000 33.714 61.626 -20.339 -99.200 -91.000 TYR 216 0.840 40.634 47.441 -18.910 -99.200 -91.000 PHE 218 1.000 43.091 45.983 -14.474 -99.200 -91.000 PHE 225 1.000 56.991 46.937 2.594 -99.200 -91.000 TRP 226 1.040 52.945 45.817 -0.058 -99.200 -91.000 TRP6 226 1.020 52.135 45.833 2.162 -99.200 -91.000 TYR 230 0.840 61.560 42.229 2.605 -99.200 -91.000 PHE 246 1.000 46.575 40.658 16.898 -99.200 -91.000 PHE 254 1.000 37.491 33.911 8.380 -99.200 -91.000 PHE 256 1.000 37.471 46.380 7.663 -99.200 -91.000 PHE 260 1.000 36.795 50.258 12.581 -99.200 -91.000 PHE 283 1.000 31.567 34.040 16.856 -99.200 -91.000 PHE 288 1.000 35.446 36.661 12.571 -99.200 -91.000 TRP 301 1.040 28.096 46.797 16.457 -99.200 -91.000 TRP6 301 1.020 27.399 46.928 14.201 -99.200 -91.000 HIS 309 0.900 30.843 37.477 20.562 -99.200 -91.000 PHE 323 1.000 51.738 44.114 13.935 -99.200 -91.000 TYR 328 0.840 47.666 42.705 4.146 -99.200 -91.000 PHE 333 1.000 40.026 31.975 4.369 -99.200 -91.000 TYR 339 0.840 28.058 49.482 1.782 -99.200 -91.000 PHE 340 1.000 32.505 53.925 -2.732 -99.200 -91.000 PHE 343 1.000 44.594 48.342 -8.682 -99.200 -91.000 PHE 403 1.000 40.929 28.952 -3.219 -99.200 -91.000 PHE 414 1.000 46.173 42.700 -11.301 -99.200 -91.000 TRP 416 1.040 53.377 50.380 -9.370 -99.200 -91.000 TRP6 416 1.020 51.550 51.828 -9.754 -99.200 -91.000 TYR 423 0.840 48.413 55.120 -17.154 -99.200 -91.000 TYR 427 0.840 51.126 58.588 -21.845 -99.200 -91.000 PHE 435 1.000 34.161 51.640 -29.180 -99.200 -91.000 PHE 437 1.000 29.549 49.302 -30.937 -99.200 -91.000