=============================================================================
          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
=============================================================================
3knjZ1 SER   3 HA     0.00  -0.03   0.15  -0.75   4.49     3.86
3knjZ1 SER   3 HB2    0.00  -0.08   0.06  -0.04   3.95     3.89
3knjZ1 SER   3 HB3    0.00   0.01   0.04  -0.04   3.93     3.93
3knjZ1 SER   4 H      0.00   0.11   0.00  -0.55   8.46     8.02
3knjZ1 SER   4 HA     0.00   0.01   0.19  -0.75   4.49     3.93
3knjZ1 SER   4 HB2    0.00  -0.05  -0.13  -0.04   3.95     3.73
3knjZ1 SER   4 HB3    0.00   0.42   0.08  -0.04   3.93     4.39