=============================================================================
          SHIFTS, version 4.1   [X.-P. Xu and D.A. Case, Mar. 2002]
=============================================================================
   shifts will be computed for atoms matching ::H*
found 2 rings
        ring        int.           center             anis.    iso.
       HIS  3     0.900    32.399  21.576  41.860  -99.200  -91.000
       TYR  4     0.840    36.427  20.083  51.979  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
1qjbS1 ARG   4 HA    -0.06  -0.12   0.21  -0.75   4.34     3.61
1qjbS1 ARG   4 HB2   -0.09   0.12  -0.09  -0.04   1.90     1.81
1qjbS1 ARG   4 HB3   -0.05  -0.04   0.05  -0.04   1.80     1.72
1qjbS1 ARG   4 HG2   -0.06  -0.03   0.04  -0.04   1.67     1.58
1qjbS1 ARG   4 HG3   -0.07   0.00  -0.01  -0.04   1.67     1.55
1qjbS1 ARG   4 HD2   -0.03   0.01   0.01  -0.04   3.22     3.17
1qjbS1 ARG   4 HD3   -0.03  -0.02   0.02  -0.04   3.22     3.15
1qjbS1 SER   5 H     -0.07   0.04   0.09  -0.55   8.46     7.97
1qjbS1 SER   5 HA    -0.12   0.02   0.46  -0.75   4.49     4.11
1qjbS1 SER   5 HB2   -0.03  -0.01   0.09  -0.04   3.95     3.96
1qjbS1 SER   5 HB3   -0.01   0.06   0.06  -0.04   3.93     4.00
1qjbS1 HIS   6 H      0.03   0.10   0.11  -0.55   8.41     8.11
1qjbS1 HIS   6 HA     0.02   0.23   0.59  -0.75   4.63     4.72
1qjbS1 HIS   6 HB2    0.03  -0.02   0.11  -0.04   3.26     3.34
1qjbS1 HIS   6 HB3    0.04   0.01   0.06  -0.04   3.20     3.27
1qjbS1 HIS   6 HD2    0.01  -0.05   0.06  -0.04   6.97     6.95
1qjbS1 HIS   6 HE1    0.01  -0.03  -0.01  -0.04   7.75     7.68
1qjbS1 TYR   8 HA     0.02  -0.24   0.06  -0.75   4.56     3.65
1qjbS1 TYR   8 HB2    0.01  -0.03  -0.09  -0.04   3.06     2.91
1qjbS1 TYR   8 HB3    0.01   0.01  -0.01  -0.04   2.98     2.95
1qjbS1 TYR   8 HD2    0.01   0.01  -0.19  -0.04   7.15     6.93
1qjbS1 TYR   8 HE2    0.00  -0.00  -0.03  -0.04   6.85     6.78
1qjbS1 PRO   9 HA    -1.38  -0.02   0.31  -0.51   4.44     2.84
1qjbS1 PRO   9 HB2   -0.30   0.06  -0.02  -0.04   2.28     1.99
1qjbS1 PRO   9 HB3   -0.62  -0.01   0.10  -0.04   2.02     1.44
1qjbS1 PRO   9 HG2   -0.16   0.06   0.04  -0.04   2.03     1.92
1qjbS1 PRO   9 HG3   -0.18  -0.00   0.08  -0.04   2.03     1.88
1qjbS1 PRO   9 HD2   -0.10   0.14   0.27  -0.04   3.68     3.95
1qjbS1 PRO   9 HD3   -0.20   0.06   0.25  -0.04   3.65     3.71
1qjbS1 ALA  10 H     -0.24   0.04   0.05  -0.55   8.40     7.71
1qjbS1 ALA  10 HA    -0.03   0.26   0.57  -0.75   4.34     4.39
1qjbS1 ALA  10 HB3    0.03   0.02   0.07  -0.04   1.41     1.49