============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 3 0.900 270.564 54.148 34.078 -99.200 -91.000 TYR 6 0.840 275.723 57.417 32.984 -99.200 -91.000 TYR 8 0.840 272.323 54.541 23.015 -99.200 -91.000 PHE 34 1.000 284.312 43.816 13.263 -99.200 -91.000 PHE 39 1.000 276.209 48.913 24.450 -99.200 -91.000 PHE 41 1.000 271.523 47.343 28.094 -99.200 -91.000 PHE 57 1.000 255.848 54.496 17.955 -99.200 -91.000 TRP 67 1.040 255.302 42.649 10.978 -99.200 -91.000 TRP6 67 1.020 257.416 43.258 10.120 -99.200 -91.000 PHE 68 1.000 261.091 41.793 14.098 -99.200 -91.000 TRP 86 1.040 260.692 47.057 9.642 -99.200 -91.000 TRP6 86 1.020 262.747 46.615 8.558 -99.200 -91.000 PHE 94 1.000 265.449 49.950 0.065 -99.200 -91.000 HIS 102 0.900 259.330 40.191 -7.585 -99.200 -91.000 TYR 112 0.840 265.002 41.435 11.054 -99.200 -91.000 PHE 114 1.000 259.380 32.648 4.941 -99.200 -91.000 TRP 116 1.040 263.340 35.540 14.214 -99.200 -91.000 TRP6 116 1.020 262.602 36.969 15.949 -99.200 -91.000 HIS 118 0.900 256.181 30.009 8.748 -99.200 -91.000 PHE 119 1.000 266.964 29.008 7.925 -99.200 -91.000 TYR 123 0.840 258.299 35.800 1.061 -99.200 -91.000 TYR 130 0.840 254.987 31.783 3.185 -99.200 -91.000 TRP 159 1.040 273.402 35.440 7.544 -99.200 -91.000 TRP6 159 1.020 273.349 37.740 6.990 -99.200 -91.000 HIS 173 0.900 266.667 41.884 14.801 -99.200 -91.000 PHE 175 1.000 273.829 34.399 16.775 -99.200 -91.000 PHE 178 1.000 266.202 33.326 23.571 -99.200 -91.000 PHE 179 1.000 273.690 29.254 30.467 -99.200 -91.000 TYR 196 0.840 277.754 39.563 15.800 -99.200 -91.000 PHE 208 1.000 262.122 51.504 17.661 -99.200 -91.000 TYR 213 0.840 266.750 40.203 19.504 -99.200 -91.000 HIS 218 0.900 261.329 41.175 30.907 -99.200 -91.000 HIS 229 0.900 270.735 36.657 35.772 -99.200 -91.000 PHE 231 1.000 269.632 42.120 24.809 -99.200 -91.000 HIS 239 0.900 276.350 51.671 11.352 -99.200 -91.000 TYR 241 0.840 273.471 55.608 9.122 -99.200 -91.000 HIS 244 0.900 271.093 59.174 12.878 -99.200 -91.000 PHE 259 1.000 267.631 51.067 31.599 -99.200 -91.000 TRP 264 1.040 254.124 39.366 31.400 -99.200 -91.000 TRP6 264 1.020 254.668 40.102 29.219 -99.200 -91.000 PHE 277 1.000 253.376 36.960 25.297 -99.200 -91.000 PHE 282 1.000 254.413 42.965 25.143 -99.200 -91.000 TYR 287 0.840 260.147 55.345 28.614 -99.200 -91.000 TRP 290 1.040 266.424 63.310 30.487 -99.200 -91.000 TRP6 290 1.020 266.482 65.414 31.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================