=============================================================================
          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
=============================================================================
3itbL1 ALA 502 HA     0.00  -0.01   0.05  -0.75   4.34     3.62
3itbL1 ALA 502 HB3    0.00   0.01  -0.03  -0.04   1.41     1.35
3itbL1 LYS 504 HA     0.00  -0.01   0.03  -0.75   4.32     3.59
3itbL1 LYS 504 HB2    0.00   0.01   0.01  -0.04   1.87     1.85
3itbL1 LYS 504 HB3    0.00  -0.01   0.02  -0.04   1.79     1.76
3itbL1 LYS 504 HG2    0.00  -0.00   0.03  -0.04   1.46     1.44
3itbL1 LYS 504 HG3    0.00   0.00   0.02  -0.04   1.46     1.44
3itbL1 LYS 504 HD2    0.00  -0.00   0.01  -0.04   1.69     1.65
3itbL1 LYS 504 HD3    0.00  -0.00   0.01  -0.04   1.68     1.64
3itbL1 LYS 504 HE2    0.00   0.00   0.00  -0.04   2.99     2.95
3itbL1 LYS 504 HE3    0.00   0.00  -0.00  -0.04   2.99     2.95