============================================================================= 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 0.900 301.228 35.686 25.917 -99.200 -91.000 TYR 6 0.840 299.326 35.686 31.848 -99.200 -91.000 TYR 8 0.840 292.664 28.479 26.981 -99.200 -91.000 PHE 34 1.000 274.394 32.905 27.444 -99.200 -91.000 PHE 39 1.000 288.978 34.303 25.780 -99.200 -91.000 PHE 41 1.000 293.239 35.500 21.572 -99.200 -91.000 PHE 57 1.000 297.699 17.076 15.090 -99.200 -91.000 TRP 67 1.040 287.396 18.043 6.026 -99.200 -91.000 TRP6 67 1.020 285.977 18.107 7.914 -99.200 -91.000 PHE 68 1.000 286.172 23.450 9.647 -99.200 -91.000 TRP 86 1.040 285.734 17.394 12.915 -99.200 -91.000 TRP6 86 1.020 283.680 17.836 14.003 -99.200 -91.000 PHE 94 1.000 277.839 11.390 17.887 -99.200 -91.000 HIS 102 0.900 270.949 8.152 6.354 -99.200 -91.000 TYR 112 0.840 281.777 23.338 12.003 -99.200 -91.000 PHE 114 1.000 276.164 20.911 1.579 -99.200 -91.000 TRP 116 1.040 282.054 27.877 6.791 -99.200 -91.000 TRP6 116 1.020 284.347 28.034 7.341 -99.200 -91.000 HIS 118 0.900 279.281 23.480 -2.388 -99.200 -91.000 PHE 119 1.000 272.592 28.581 4.475 -99.200 -91.000 TYR 123 0.840 275.506 16.019 2.854 -99.200 -91.000 TYR 130 0.840 276.835 18.028 -2.230 -99.200 -91.000 TRP 159 1.040 272.071 28.035 13.532 -99.200 -91.000 TRP6 159 1.020 272.787 26.421 15.108 -99.200 -91.000 HIS 173 0.900 283.767 26.560 13.677 -99.200 -91.000 PHE 175 1.000 277.913 35.282 13.534 -99.200 -91.000 PHE 178 1.000 286.145 37.017 7.670 -99.200 -91.000 PHE 179 1.000 285.199 47.575 10.390 -99.200 -91.000 TYR 196 0.840 277.633 33.770 19.902 -99.200 -91.000 PHE 208 1.000 292.777 21.384 17.415 -99.200 -91.000 TYR 213 0.840 286.289 30.802 12.735 -99.200 -91.000 HIS 218 0.900 297.660 35.773 10.133 -99.200 -91.000 HIS 229 0.900 294.013 46.068 13.776 -99.200 -91.000 PHE 231 1.000 289.461 34.945 16.404 -99.200 -91.000 HIS 239 0.900 280.964 23.676 27.303 -99.200 -91.000 TYR 241 0.840 282.791 18.639 27.923 -99.200 -91.000 HIS 244 0.900 288.352 18.300 28.967 -99.200 -91.000 PHE 259 1.000 299.565 34.115 21.576 -99.200 -91.000 TRP 264 1.040 300.902 33.594 3.783 -99.200 -91.000 TRP6 264 1.020 299.418 31.930 4.578 -99.200 -91.000 PHE 277 1.000 295.810 30.204 1.277 -99.200 -91.000 PHE 282 1.000 298.023 27.443 6.272 -99.200 -91.000 TYR 287 0.840 303.421 26.178 19.225 -99.200 -91.000 TRP 290 1.040 305.255 26.345 29.348 -99.200 -91.000 TRP6 290 1.020 306.976 26.034 30.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================