=============================================================================
          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
=============================================================================
1qduY1 GLU 4601 HA     0.00  -0.05   0.14  -0.75   4.29     3.62
1qduY1 GLU 4601 HB2    0.00  -0.00  -0.06  -0.04   2.09     1.99
1qduY1 GLU 4601 HB3    0.00  -0.06   0.06  -0.04   1.99     1.96
1qduY1 GLU 4601 HG2    0.00  -0.01   0.04  -0.04   2.34     2.32
1qduY1 GLU 4601 HG3    0.00  -0.01   0.02  -0.04   2.34     2.31
1qduY1 VAL 4602 H      0.00   0.20   0.00  -0.55   8.24     7.89
1qduY1 VAL 4602 HA     0.00   0.22   0.47  -0.75   4.13     4.06
1qduY1 VAL 4602 HB     0.00   0.01   0.03  -0.04   2.12     2.12
1qduY1 VAL 4602 HG13   0.00   0.01  -0.16  -0.04   0.97     0.78
1qduY1 VAL 4602 HG23   0.00  -0.00   0.03  -0.04   0.95     0.93