=============================================================================
          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  6     0.900    49.364  60.879  40.860  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
2qqfB1 LYS  12 HA    -0.00  -0.01   0.18  -0.75   4.32     3.73
2qqfB1 LYS  12 HB2   -0.00  -0.02   0.06  -0.04   1.87     1.87
2qqfB1 LYS  12 HB3   -0.00  -0.04  -0.02  -0.04   1.79     1.69
2qqfB1 LYS  12 HG2   -0.00   0.04   0.04  -0.04   1.46     1.50
2qqfB1 LYS  12 HG3   -0.00  -0.01   0.07  -0.04   1.46     1.47
2qqfB1 LYS  12 HD2   -0.00  -0.02   0.01  -0.04   1.69     1.64
2qqfB1 LYS  12 HD3   -0.00   0.02  -0.02  -0.04   1.68     1.63
2qqfB1 LYS  12 HE2   -0.00  -0.01   0.00  -0.04   2.99     2.94
2qqfB1 LYS  12 HE3   -0.00   0.02   0.00  -0.04   2.99     2.97
2qqfB1 GLY  13 H     -0.00   0.15   0.11  -0.55   8.43     8.14
2qqfB1 GLY  13 HA2   -0.00  -0.03   0.29  -0.51   4.01     3.75
2qqfB1 GLY  13 HA3   -0.01   0.22   0.87  -0.51   4.01     4.58
2qqfB1 GLY  14 H     -0.01   0.04   0.03  -0.55   8.43     7.95
2qqfB1 GLY  14 HA2   -0.01  -0.03   0.30  -0.51   4.01     3.77
2qqfB1 GLY  14 HA3   -0.01   0.13   0.60  -0.51   4.01     4.23
2qqfB1 ALA  15 H     -0.01   0.12   0.10  -0.55   8.40     8.07
2qqfB1 ALA  15 HA    -0.02   0.23   0.69  -0.75   4.34     4.50
2qqfB1 ALA  15 HB3   -0.01  -0.00   0.05  -0.04   1.41     1.40
2qqfB1 ARG  17 HA    -0.16  -0.09   0.15  -0.75   4.34     3.49
2qqfB1 ARG  17 HB2   -0.02  -0.16   0.12  -0.04   1.90     1.80
2qqfB1 ARG  17 HB3   -0.03  -0.01  -0.42  -0.04   1.80     1.29
2qqfB1 ARG  17 HG2   -0.04   0.12   0.37  -0.04   1.67     2.09
2qqfB1 ARG  17 HG3   -0.01  -0.10  -0.29  -0.04   1.67     1.22
2qqfB1 ARG  17 HD2    0.00  -0.04   0.01  -0.04   3.22     3.15
2qqfB1 ARG  17 HD3   -0.01  -0.03   0.08  -0.04   3.22     3.22
2qqfB1 HIS  18 H      0.03   0.18   0.15  -0.55   8.41     8.22
2qqfB1 HIS  18 HA     0.00   0.17   0.85  -0.75   4.63     4.89
2qqfB1 HIS  18 HB2    0.00  -0.03   0.10  -0.04   3.26     3.29
2qqfB1 HIS  18 HB3    0.00  -0.01   0.01  -0.04   3.20     3.16
2qqfB1 HIS  18 HD2    0.00  -0.02  -0.04  -0.04   6.97     6.86
2qqfB1 HIS  18 HE1    0.00  -0.01  -0.01  -0.04   7.75     7.68
2qqfB1 ARG  19 H      0.09   0.18   0.04  -0.55   8.46     8.22
2qqfB1 ARG  19 HA     0.04   0.03   0.19  -0.75   4.34     3.85