=============================================================================
          SHIFTS, version 4.1   [X.-P. Xu and D.A. Case, Mar. 2002]
=============================================================================
   shifts will be computed for atoms matching ::H*
found 0 rings

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        Atom       RingCur  El   P_anis  Const   RC     pred    Obs
=============================================================================
3gluB1 LYS 642 HA     0.00  -0.07   0.20  -0.75   4.32     3.69
3gluB1 LYS 642 HB2    0.00  -0.01   0.04  -0.04   1.87     1.87
3gluB1 LYS 642 HB3    0.00  -0.02   0.09  -0.04   1.79     1.82
3gluB1 LYS 642 HG2    0.00  -0.02  -0.33  -0.04   1.46     1.07
3gluB1 LYS 642 HG3    0.00   0.00  -0.06  -0.04   1.46     1.36
3gluB1 LYS 642 HD2    0.00   0.00  -0.02  -0.04   1.69     1.63
3gluB1 LYS 642 HD3    0.00  -0.01  -0.03  -0.04   1.68     1.60
3gluB1 LYS 642 HE2    0.00  -0.03  -0.08  -0.04   2.99     2.84
3gluB1 LYS 642 HE3    0.00   0.01  -0.07  -0.04   2.99     2.89
3gluB1 VAL 643 H      0.00   0.20   0.06  -0.55   8.24     7.95
3gluB1 VAL 643 HA     0.00   0.09   0.84  -0.75   4.13     4.30
3gluB1 VAL 643 HB     0.00   0.01  -0.04  -0.04   2.12     2.04
3gluB1 VAL 643 HG13   0.00   0.02  -0.06  -0.04   0.97     0.88
3gluB1 VAL 643 HG23   0.00   0.02  -0.01  -0.04   0.95     0.91
3gluB1 MET 644 H      0.00   0.13   0.04  -0.55   8.47     8.09
3gluB1 MET 644 HA     0.00   0.17   0.39  -0.75   4.52     4.33
3gluB1 MET 644 HB2    0.00   0.03   0.01  -0.04   2.15     2.14
3gluB1 MET 644 HB3    0.00   0.01   0.08  -0.04   2.03     2.09
3gluB1 MET 644 HG2    0.00   0.00   0.03  -0.04   2.63     2.62
3gluB1 MET 644 HG3    0.00   0.01   0.05  -0.04   2.56     2.58
3gluB1 MET 644 HE3    0.00  -0.00   0.01  -0.04   2.10     2.07