=============================================================================
          SHIFTS, version 4.1   [X.-P. Xu and D.A. Case, Mar. 2002]
=============================================================================
   shifts will be computed for atoms matching ::H*
found 0 rings

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
1apuI1 VAL   3 HA     0.00  -0.05   0.18  -0.75   4.13     3.51
1apuI1 VAL   3 HB     0.00  -0.05  -0.04  -0.04   2.12     1.99
1apuI1 VAL   3 HG13   0.00   0.00   0.02  -0.04   0.97     0.95
1apuI1 VAL   3 HG23   0.00  -0.01  -0.07  -0.04   0.95     0.83
1apuI1 VAL   2 H      0.00   0.17   0.00  -0.55   8.24     7.86
1apuI1 VAL   2 HA     0.00   0.24   0.58  -0.75   4.13     4.20
1apuI1 VAL   2 HB     0.00  -0.02   0.05  -0.04   2.12     2.11
1apuI1 VAL   2 HG13   0.00   0.00   0.03  -0.04   0.97     0.97
1apuI1 VAL   2 HG23   0.00   0.02  -0.21  -0.04   0.95     0.72