============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 -7.581 34.652 59.453 -99.200 -91.000 PHE 4 1.000 -9.391 38.247 52.482 -99.200 -91.000 TYR 20 0.840 -9.614 28.955 36.992 -99.200 -91.000 PHE 35 1.000 3.179 48.314 39.146 -99.200 -91.000 HIS 39 0.900 1.796 44.478 36.017 -99.200 -91.000 HIS 44 0.900 1.863 40.152 33.810 -99.200 -91.000 HIS 45 0.900 5.431 43.776 29.779 -99.200 -91.000 HIS 53 0.900 2.591 20.350 24.119 -99.200 -91.000 TYR 55 0.840 10.300 23.183 28.829 -99.200 -91.000 TYR 61 0.840 11.409 22.176 33.633 -99.200 -91.000 TRP 72 1.040 -1.878 27.241 29.073 -99.200 -91.000 TRP6 72 1.020 -2.334 29.076 30.502 -99.200 -91.000 TYR 73 0.840 -6.075 22.814 23.491 -99.200 -91.000 HIS 80 0.900 -14.880 37.961 27.496 -99.200 -91.000 HIS 81 0.900 -10.837 38.543 28.056 -99.200 -91.000 PHE 84 1.000 -2.552 26.479 21.928 -99.200 -91.000 PHE 92 1.000 16.007 27.746 12.751 -99.200 -91.000 PHE 100 1.000 15.883 24.913 22.911 -99.200 -91.000 HIS 111 0.900 9.057 12.740 28.556 -99.200 -91.000 TRP 127 1.040 7.217 26.078 8.438 -99.200 -91.000 TRP6 127 1.020 8.465 24.266 9.298 -99.200 -91.000 TYR 136 0.840 21.704 26.373 11.376 -99.200 -91.000 PHE 140 1.000 5.636 22.313 13.066 -99.200 -91.000 PHE 148 1.000 -3.010 35.180 21.069 -99.200 -91.000 TYR 156 0.840 -5.983 30.888 34.705 -99.200 -91.000 HIS 170 0.900 -3.114 50.291 40.238 -99.200 -91.000 PHE 176 1.000 5.995 38.969 52.560 -99.200 -91.000 TYR 192 0.840 -5.628 43.906 53.462 -99.200 -91.000 TRP 204 1.040 9.311 44.596 42.212 -99.200 -91.000 TRP6 204 1.020 8.320 44.524 40.068 -99.200 -91.000 TYR 221 0.840 19.937 37.935 33.866 -99.200 -91.000 PHE 227 1.000 5.569 43.556 19.692 -99.200 -91.000 PHE 228 1.000 12.078 43.652 14.389 -99.200 -91.000 TYR 235 0.840 8.781 35.952 7.376 -99.200 -91.000 PHE 241 1.000 7.616 32.027 9.972 -99.200 -91.000 PHE 244 1.000 10.951 32.392 15.334 -99.200 -91.000 TYR 253 0.840 18.943 35.445 18.353 -99.200 -91.000 TYR 254 0.840 11.779 35.056 23.064 -99.200 -91.000 PHE 256 1.000 5.803 34.671 20.518 -99.200 -91.000 PHE 259 1.000 -0.400 34.987 16.341 -99.200 -91.000 TYR 268 0.840 20.733 37.425 21.928 -99.200 -91.000 HIS 269 0.900 15.353 32.182 26.818 -99.200 -91.000 PHE 271 1.000 22.728 41.235 26.299 -99.200 -91.000 PHE 284 1.000 12.869 47.364 21.057 -99.200 -91.000 TYR 287 0.840 20.262 49.825 28.103 -99.200 -91.000 PHE 297 1.000 16.768 34.400 14.396 -99.200 -91.000 TYR 301 0.840 20.145 32.003 11.373 -99.200 -91.000 TYR 317 0.840 13.909 35.938 29.840 -99.200 -91.000 HIS 324 0.900 16.419 22.873 36.013 -99.200 -91.000 PHE 325 1.000 9.892 26.786 35.736 -99.200 -91.000 HIS 330 0.900 10.273 30.457 54.739 -99.200 -91.000 HIS 333 0.900 7.922 30.796 58.878 -99.200 -91.000 PHE 342 1.000 7.806 30.213 38.155 -99.200 -91.000 HIS 345 0.900 12.446 27.426 31.760 -99.200 -91.000 PHE 347 1.000 1.617 33.335 30.604 -99.200 -91.000 PHE 349 1.000 6.652 24.486 31.938 -99.200 -91.000 HIS 368 0.900 0.736 18.958 38.637 -99.200 -91.000 PHE 373 1.000 10.079 22.568 38.617 -99.200 -91.000