=============================================================================
          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
=============================================================================
1qduW1 GLU 4401 HA     0.00  -0.05   0.13  -0.75   4.29     3.62
1qduW1 GLU 4401 HB2    0.00  -0.00  -0.05  -0.04   2.09     2.00
1qduW1 GLU 4401 HB3    0.00  -0.06   0.07  -0.04   1.99     1.96
1qduW1 GLU 4401 HG2    0.00  -0.01   0.04  -0.04   2.34     2.32
1qduW1 GLU 4401 HG3    0.00  -0.01   0.02  -0.04   2.34     2.31
1qduW1 VAL 4402 H      0.00   0.19   0.00  -0.55   8.24     7.88
1qduW1 VAL 4402 HA     0.00   0.23   0.50  -0.75   4.13     4.11
1qduW1 VAL 4402 HB     0.00   0.01   0.03  -0.04   2.12     2.12
1qduW1 VAL 4402 HG13   0.00   0.01  -0.16  -0.04   0.97     0.78
1qduW1 VAL 4402 HG23   0.00  -0.00   0.03  -0.04   0.95     0.93