=============================================================================
          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  1     0.900    29.363 -28.607  86.052  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
1mcqP1 HIS   1 HA     0.00   0.00   0.00  -0.75   4.63     3.88
1mcqP1 HIS   1 HB2    0.00   0.00   0.00  -0.04   3.26     3.22
1mcqP1 HIS   1 HB3    0.00   0.00   0.00  -0.04   3.20     3.16
1mcqP1 HIS   1 HD2    0.00   0.00   0.00  -0.04   6.97     6.92
1mcqP1 HIS   1 HE1    0.00   0.00   0.00  -0.04   7.75     7.71