=============================================================================
          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
=============================================================================
1kyjA40 SER   1 H      0.00   0.00   0.10  -0.55   8.46     8.02
1kyjA40 SER   1 HA     0.00  -0.10   0.18  -0.75   4.49     3.82
1kyjA40 SER   1 HB2    0.00  -0.04   0.02  -0.04   3.95     3.89
1kyjA40 SER   1 HB3    0.00  -0.04   0.05  -0.04   3.93     3.90
1kyjA40 THR   2 H      0.00   0.05   0.02  -0.55   8.28     7.80
1kyjA40 THR   2 HA     0.00   0.20   0.71  -0.75   4.39     4.55
1kyjA40 THR   2 HB     0.00  -0.16   0.23  -0.04   4.32     4.35
1kyjA40 THR   2 HG23   0.00   0.01  -0.01  -0.04   1.22     1.17
1kyjA40 THR   3 H      0.00   0.12   0.14  -0.55   8.28     7.99
1kyjA40 THR   3 HA     0.00   0.17   0.77  -0.75   4.39     4.57
1kyjA40 THR   3 HB     0.00   0.04  -0.12  -0.04   4.32     4.21
1kyjA40 THR   3 HG23   0.00   0.02  -0.04  -0.04   1.22     1.16
1kyjA40 ALA   4 H      0.00   0.18   0.09  -0.55   8.40     8.12
1kyjA40 ALA   4 HA     0.00   0.11   0.66  -0.75   4.34     4.36
1kyjA40 ALA   4 HB3    0.00   0.02   0.10  -0.04   1.41     1.48
1kyjA40 VAL   5 H      0.00   0.25   0.11  -0.55   8.24     8.06
1kyjA40 VAL   5 HA     0.00   0.19   0.47  -0.75   4.13     4.04
1kyjA40 VAL   5 HB     0.00   0.02  -0.03  -0.04   2.12     2.07
1kyjA40 VAL   5 HG13   0.00   0.01   0.07  -0.04   0.97     1.00
1kyjA40 VAL   5 HG23   0.00   0.01   0.02  -0.04   0.95     0.94