=============================================================================
          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
=============================================================================
1qfiB1 THR  12 HA     0.00   0.05   0.06  -0.75   4.39     3.74
1qfiB1 THR  12 HB     0.00  -0.02   0.03  -0.04   4.32     4.28
1qfiB1 THR  12 HG23   0.00  -0.00   0.00  -0.04   1.22     1.18
1qfiB1 THR  17 HA     0.00   0.02  -0.56  -0.75   4.39     3.09
1qfiB1 THR  17 HB     0.00  -0.02  -0.03  -0.04   4.32     4.23
1qfiB1 THR  17 HG23   0.00  -0.00  -0.00  -0.04   1.22     1.17