=============================================================================
          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.
       PHE  3     1.000   -19.592  56.451   1.188  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
3k0kB1 PRO   2 HA    -0.18  -0.10   0.22  -0.51   4.44     3.87
3k0kB1 PRO   2 HB2   -0.41  -0.00  -0.10  -0.04   2.28     1.72
3k0kB1 PRO   2 HB3   -0.22  -0.01   0.04  -0.04   2.02     1.79
3k0kB1 PRO   2 HG2    0.02  -0.01   0.01  -0.04   2.03     2.01
3k0kB1 PRO   2 HG3   -0.04  -0.01   0.03  -0.04   2.03     1.97
3k0kB1 PRO   2 HD2    0.02  -0.01   0.06  -0.04   3.68     3.70
3k0kB1 PRO   2 HD3   -0.01  -0.01   0.03  -0.04   3.65     3.62
3k0kB1 THR   3 H     -0.32   0.11   0.12  -0.55   8.28     7.64
3k0kB1 THR   3 HA    -0.32   0.25   0.92  -0.75   4.39     4.49
3k0kB1 THR   3 HB    -0.09  -0.02   0.08  -0.04   4.32     4.26
3k0kB1 THR   3 HG23  -0.08   0.01  -0.07  -0.04   1.22     1.04
3k0kB1 PHE   4 H      0.03   0.25   0.04  -0.55   8.34     8.11
3k0kB1 PHE   4 HA     0.00   0.25   0.70  -0.75   4.62     4.81
3k0kB1 PHE   4 HB2    0.00   0.01   0.03  -0.04   3.15     3.14
3k0kB1 PHE   4 HB3    0.00   0.03   0.03  -0.04   3.06     3.08
3k0kB1 PHE   4 HD2    0.00  -0.01  -0.08  -0.04   7.28     7.15
3k0kB1 PHE   4 HE2    0.00   0.02  -0.09  -0.04   7.38     7.27
3k0kB1 PHE   4 HZ     0.00   0.00  -0.10  -0.04   7.32     7.18