=============================================================================
          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
=============================================================================
1gacB78 ALA   1 HA     0.00  -0.00   0.02  -0.75   4.34     3.60
1gacB78 ALA   1 HB3    0.00  -0.00   0.00  -0.04   1.41     1.37
1gacB78 LYS   3 H      0.00   0.03   0.09  -0.55   8.42     7.99
1gacB78 LYS   3 HA     0.00  -0.03   0.18  -0.75   4.32     3.72
1gacB78 LYS   3 HB2    0.00  -0.03   0.08  -0.04   1.87     1.88
1gacB78 LYS   3 HB3    0.00  -0.04   0.02  -0.04   1.79     1.73
1gacB78 LYS   3 HG2    0.00   0.00   0.08  -0.04   1.46     1.50
1gacB78 LYS   3 HG3    0.00   0.05   0.19  -0.04   1.46     1.66
1gacB78 LYS   3 HD2    0.00  -0.02   0.03  -0.04   1.69     1.67
1gacB78 LYS   3 HD3    0.00  -0.02   0.03  -0.04   1.68     1.64
1gacB78 LYS   3 HE2    0.00  -0.03   0.02  -0.04   2.99     2.94
1gacB78 LYS   3 HE3    0.00   0.00   0.03  -0.04   2.99     2.99
1gacB78 ALA   4 H      0.00   0.20   0.14  -0.55   8.40     8.20
1gacB78 ALA   4 HA     0.00   0.19   0.86  -0.75   4.34     4.63
1gacB78 ALA   4 HB3    0.00   0.01  -0.03  -0.04   1.41     1.35
1gacB78 ALA   5 H      0.00   0.13   0.06  -0.55   8.40     8.04
1gacB78 ALA   5 HA     0.00   0.19   0.43  -0.75   4.34     4.21
1gacB78 ALA   5 HB3    0.00   0.05  -0.08  -0.04   1.41     1.34