=============================================================================
          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
=============================================================================
1wkrI1 VAL 802 HA     0.00  -0.06   0.18  -0.75   4.13     3.50
1wkrI1 VAL 802 HB     0.00  -0.04   0.03  -0.04   2.12     2.06
1wkrI1 VAL 802 HG13   0.00  -0.00   0.03  -0.04   0.97     0.95
1wkrI1 VAL 802 HG23   0.00  -0.01  -0.10  -0.04   0.95     0.80
1wkrI1 VAL 803 H      0.00   0.19   0.02  -0.55   8.24     7.90
1wkrI1 VAL 803 HA     0.00   0.23   0.59  -0.75   4.13     4.19
1wkrI1 VAL 803 HB     0.00  -0.03   0.04  -0.04   2.12     2.09
1wkrI1 VAL 803 HG13   0.00   0.01   0.02  -0.04   0.97     0.95
1wkrI1 VAL 803 HG23   0.00   0.01  -0.21  -0.04   0.95     0.72
1wkrI1 ALA 805 HA     0.00   0.02   0.18  -0.75   4.34     3.78
1wkrI1 ALA 805 HB3    0.00  -0.00   0.03  -0.04   1.41     1.40