=============================================================================
          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.
       TYR  2     0.840    32.137 -31.400 -17.680  -99.200  -91.000
       PHE  3     1.000    39.838 -34.798 -24.363  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
1jk4B1 CYS   1 HA    -0.23  -0.08   0.15  -0.75   4.58     3.66
1jk4B1 CYS   1 HB2   -0.02   0.01  -0.17  -0.04   2.97     2.74
1jk4B1 CYS   1 HB3   -0.05   0.01  -0.02  -0.04   2.97     2.87
1jk4B1 TYR   2 H     -0.13   0.10   0.04  -0.55   8.29     7.74
1jk4B1 TYR   2 HA     0.07   0.08   0.55  -0.75   4.56     4.51
1jk4B1 TYR   2 HB2    0.03  -0.01   0.12  -0.04   3.06     3.17
1jk4B1 TYR   2 HB3    0.06  -0.02   0.06  -0.04   2.98     3.05
1jk4B1 TYR   2 HD2    0.03  -0.00   0.04  -0.04   7.15     7.17
1jk4B1 TYR   2 HE2    0.01   0.02  -0.01  -0.04   6.85     6.83
1jk4B1 PHE   3 H      0.31   0.18   0.20  -0.55   8.34     8.48
1jk4B1 PHE   3 HA     0.03   0.13   0.41  -0.75   4.62     4.43
1jk4B1 PHE   3 HB2    0.05   0.04   0.18  -0.04   3.15     3.38
1jk4B1 PHE   3 HB3    0.05  -0.10   0.12  -0.04   3.06     3.09
1jk4B1 PHE   3 HD2    0.02  -0.00   0.01  -0.04   7.28     7.26
1jk4B1 PHE   3 HE2    0.01   0.00  -0.01  -0.04   7.38     7.34
1jk4B1 PHE   3 HZ     0.01  -0.00  -0.01  -0.04   7.32     7.27
1jk4B1 GLN   4 H      0.17   0.06  -0.16  -0.55   8.47     7.99
1jk4B1 GLN   4 HA    -0.20   0.17   0.53  -0.75   4.36     4.10
1jk4B1 GLN   4 HB2    0.05  -0.03  -0.00  -0.04   2.15     2.12
1jk4B1 GLN   4 HB3   -0.01   0.04   0.12  -0.04   2.02     2.13
1jk4B1 GLN   4 HG2    0.18  -0.08  -0.01  -0.04   2.40     2.44
1jk4B1 GLN   4 HG3    0.08  -0.00   0.01  -0.04   2.39     2.44
1jk4B1 GLN   4 HE21   0.04   0.01  -0.02  -0.04   6.97     6.96
1jk4B1 GLN   4 HE22   0.24  -0.03  -0.04  -0.04   7.69     7.82
1jk4B1 ASN   5 H      0.06   0.62  -0.44  -0.55   8.53     8.23
1jk4B1 ASN   5 HA     0.02   0.14   0.81  -0.75   4.76     4.96
1jk4B1 ASN   5 HB2    0.13  -0.10  -0.01  -0.04   2.88     2.85
1jk4B1 ASN   5 HB3    0.13   0.04   0.07  -0.04   2.79     3.00
1jk4B1 ASN   5 HD21   0.04  -0.02  -0.04  -0.04   7.03     6.97
1jk4B1 ASN   5 HD22   0.03   0.03  -0.31  -0.04   7.74     7.45
1jk4B1 CYS   6 H     -0.01   0.29  -0.15  -0.55   8.50     8.08
1jk4B1 CYS   6 HA    -0.01   0.06   0.19  -0.75   4.58     4.06
1jk4B1 CYS   6 HB2   -0.06   0.10   0.04  -0.04   2.97     3.00
1jk4B1 CYS   6 HB3   -0.02  -0.03   0.01  -0.04   2.97     2.90