=============================================================================
          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
=============================================================================
1pekD1 ALA   6 HA     0.00   0.00   0.00  -0.75   4.34     3.59
1pekD1 ALA   6 HB3    0.00   0.00   0.00  -0.04   1.41     1.37