=============================================================================
          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
=============================================================================
1qduX1 GLU 4501 HA     0.00  -0.05   0.14  -0.75   4.29     3.62
1qduX1 GLU 4501 HB2    0.00   0.00  -0.06  -0.04   2.09     1.99
1qduX1 GLU 4501 HB3    0.00  -0.06   0.07  -0.04   1.99     1.95
1qduX1 GLU 4501 HG2    0.00  -0.01   0.03  -0.04   2.34     2.32
1qduX1 GLU 4501 HG3    0.00  -0.01   0.02  -0.04   2.34     2.31
1qduX1 VAL 4502 H      0.00   0.19   0.00  -0.55   8.24     7.88
1qduX1 VAL 4502 HA     0.00   0.23   0.48  -0.75   4.13     4.08
1qduX1 VAL 4502 HB     0.00   0.01   0.03  -0.04   2.12     2.12
1qduX1 VAL 4502 HG13   0.00   0.01  -0.16  -0.04   0.97     0.78
1qduX1 VAL 4502 HG23   0.00  -0.00   0.03  -0.04   0.95     0.93