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DC: Servers for Dipolar Coupling Calculations


Calculate General Classes of Dipolar Couplings for a PDB Structure
(Proteins Only)

See Also:

About DC: Server-Based Tools for Dipolar Coupling Calculations
NMR Server PDB Utilities to Add Protons, Align Structures, etc
NMRPipe Table Format
Frank Delaglio     delaglio@nih.gov
Ad Bax     bax@nih.gov

PDB Input: Input PDB file of the protein structure. If couplings involving protons are desired, the PDB file should have H-atoms HN, HA, HB, etc.
  Coupling Classes to Calculate:

    HN( i ) - N( i )       HA( i ) - CA( i )
    HB( i ) - CB( i )       HN( i ) - C'( i-1 )
    N( i ) - C'( i-1 )       CA( i ) - C'( i )

  Tensor Magnitude, Rhombicity, and Rotational Values [ More Info ]
Magnitude Da: can vary from -1.0 to 1.0, but is usually in the range of -1.0e-3 to 1.0e-3.
Rhombicity Rh: varies from 0.0 to 2/3.
       RX RY RZ
RX RY and RZ are the angles of the XYZ rotation in degrees which rotate the PDB coordinates onto the alignment tensor frame.

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last update: Jan 21 2013