=============================================================================
          SHIFTS, version 4.1   [X.-P. Xu and D.A. Case, Mar. 2002]
=============================================================================
   shifts will be computed for atoms matching ::H*
found 1 rings
        ring        int.           center             anis.    iso.
       HIS  3     0.900    75.494  44.241  14.178  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
1s2kB1 ALA   1 HA    -0.09  -0.09   0.21  -0.75   4.34     3.61
1s2kB1 ALA   1 HB3    0.01  -0.02   0.01  -0.04   1.41     1.37
1s2kB1 ILE   2 H     -0.18   0.17   0.08  -0.55   8.25     7.77
1s2kB1 ILE   2 HA    -0.01   0.16   0.93  -0.75   4.18     4.51
1s2kB1 ILE   2 HB    -0.06  -0.05   0.08  -0.04   1.89     1.83
1s2kB1 ILE   2 HG12  -0.00   0.08  -0.10  -0.04   1.49     1.43
1s2kB1 ILE   2 HG13  -0.03  -0.01  -0.44  -0.04   1.21     0.69
1s2kB1 ILE   2 HG23  -0.00   0.00  -0.11  -0.04   0.93     0.77
1s2kB1 ILE   2 HD13  -0.01  -0.01  -0.04  -0.04   0.88     0.77
1s2kB1 HIS   3 H      0.17   0.17   0.02  -0.55   8.41     8.22
1s2kB1 HIS   3 HA     0.00   0.25   0.74  -0.75   4.63     4.87
1s2kB1 HIS   3 HB2    0.00   0.02   0.06  -0.04   3.26     3.30
1s2kB1 HIS   3 HB3    0.00   0.02   0.04  -0.04   3.20     3.23
1s2kB1 HIS   3 HD2    0.00   0.01  -0.06  -0.04   6.97     6.87
1s2kB1 HIS   3 HE1    0.00   0.06  -0.16  -0.04   7.75     7.61