=============================================================================
          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
=============================================================================
3dpyC1 VAL 2007 HA     0.00  -0.11   0.24  -0.75   4.13     3.50
3dpyC1 VAL 2007 HB     0.00   0.01   0.07  -0.04   2.12     2.16
3dpyC1 VAL 2007 HG13   0.00  -0.03  -0.14  -0.04   0.97     0.76
3dpyC1 VAL 2007 HG23   0.00  -0.00   0.04  -0.04   0.95     0.95
3dpyC1 ILE 2008 H      0.00   0.09   0.09  -0.55   8.25     7.88
3dpyC1 ILE 2008 HA     0.00   0.26   0.92  -0.75   4.18     4.61
3dpyC1 ILE 2008 HB     0.00  -0.01   0.16  -0.04   1.89     2.00
3dpyC1 ILE 2008 HG12   0.00  -0.01   0.02  -0.04   1.49     1.47
3dpyC1 ILE 2008 HG13   0.00   0.01  -0.19  -0.04   1.21     0.99
3dpyC1 ILE 2008 HG23   0.00   0.01  -0.08  -0.04   0.93     0.82
3dpyC1 ILE 2008 HD13   0.00  -0.00  -0.02  -0.04   0.88     0.82
3dpyC1 MET 2009 H      0.00   0.15  -0.19  -0.55   8.47     7.88
3dpyC1 MET 2009 HA     0.00   0.30   0.78  -0.75   4.52     4.84
3dpyC1 MET 2009 HB2    0.00   0.02  -0.22  -0.04   2.15     1.91
3dpyC1 MET 2009 HB3    0.00  -0.01   0.01  -0.04   2.03     1.99
3dpyC1 MET 2009 HG2    0.00   0.00   0.03  -0.04   2.63     2.63
3dpyC1 MET 2009 HG3    0.00   0.05   0.03  -0.04   2.56     2.60
3dpyC1 MET 2009 HE3    0.00   0.00   0.00  -0.04   2.10     2.06