=============================================================================
          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  2     1.000    -7.081  23.617  30.762  -99.200  -91.000

=============================================================================
        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
1qr3I1 THR 252 HA    -0.05  -0.03   0.02  -0.75   4.39     3.59
1qr3I1 THR 252 HB    -0.05   0.27   0.03  -0.04   4.32     4.53
1qr3I1 THR 252 HG23  -0.03   0.00   0.01  -0.04   1.22     1.16
1qr3I1 PHE 255 HA     0.00   0.01   0.33  -0.75   4.62     4.20
1qr3I1 PHE 255 HB2    0.00  -0.03   0.06  -0.04   3.15     3.13
1qr3I1 PHE 255 HB3    0.00  -0.04   0.08  -0.04   3.06     3.06
1qr3I1 PHE 255 HD2    0.00  -0.00   0.02  -0.04   7.28     7.25
1qr3I1 PHE 255 HE2    0.00  -0.02  -0.01  -0.04   7.38     7.30
1qr3I1 PHE 255 HZ     0.00  -0.03  -0.02  -0.04   7.32     7.23
1qr3I1 VAL 257 HA    -0.02  -0.01  -0.01  -0.75   4.13     3.33
1qr3I1 VAL 257 HB    -0.02  -0.01  -0.00  -0.04   2.12     2.05
1qr3I1 VAL 257 HG13  -0.01  -0.01   0.00  -0.04   0.97     0.91
1qr3I1 VAL 257 HG23   0.01   0.00   0.10  -0.04   0.95     1.01