=============================================================================
          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
=============================================================================
1pplI1 VAL 325 HA     0.00  -0.06   0.16  -0.75   4.13     3.48
1pplI1 VAL 325 HB     0.00  -0.04   0.00  -0.04   2.12     2.04
1pplI1 VAL 325 HG13   0.00   0.00   0.03  -0.04   0.97     0.96
1pplI1 VAL 325 HG23   0.00  -0.01  -0.05  -0.04   0.95     0.85
1pplI1 VAL 326 H      0.00   0.18   0.00  -0.55   8.24     7.87
1pplI1 VAL 326 HA     0.00   0.25   0.58  -0.75   4.13     4.21
1pplI1 VAL 326 HB     0.00  -0.02   0.05  -0.04   2.12     2.11
1pplI1 VAL 326 HG13   0.00   0.00   0.04  -0.04   0.97     0.97
1pplI1 VAL 326 HG23   0.00   0.02  -0.20  -0.04   0.95     0.72