An Information Portal to Biological Macromolecular Structures
PDB Home |		Dictionary Resources Home  |  Dictionary  |  Category Groups  |  Categories  |  Items  |  Data

Category pdbx_nmr_force_constants

Category Description

The final force constants, including units, employed for the various 
experimental constraints, covalent geometry constraints, and the non-bonded 
interaction terms in the target function used for simulated annealing.




Category Examples




Example 1:

 
This example is taken from a study of BAF, a dimeric DNA binding protein. 
The final force constants in the target function used for simulated 
annealing are:  Experimental Constraint terms: Distance (NOE,H-bonds), 
Torsion angles, J coupling, 13C shifts, 1H shifts, Dipolar coupling, 
D isotope shifts Covalent Geometry Constraint terms: Bond lengths, 
Angles, Impropers Non-bonded Interaction terms: van der Waals, 
Type of van der Waals term, Conformational database potential, 
Radius of gyration.




 _pdbx_nmr_force_constants.entry_id                                      1ABC 
 _pdbx_nmr_force_constants.exptl_distance_term                            30. 
 _pdbx_nmr_force_constants.exptl_distance_term_units                     'kcal/mol/A**2' 
 _pdbx_nmr_force_constants.exptl_torsion_angles_term                      200. 
 _pdbx_nmr_force_constants.exptl_torsion_angles_term_units               'kcal/mol/rad**2' 
 _pdbx_nmr_force_constants.exptl_J_coupling_term                          1. 
 _pdbx_nmr_force_constants.exptl_J_coupling_term_units                   'kcal/mol/Hz**2'  
 _pdbx_nmr_force_constants.exptl_13C_shift_term                           0.5 
 _pdbx_nmr_force_constants.exptl_13C_shift_term_units                    'kcal/mol/ppm**2' 
 _pdbx_nmr_force_constants.exptl_1H_shift_term                            7.5 
 _pdbx_nmr_force_constants.exptl_1H_shift_term_units                     'kcal/mol/ppm**2'
 _pdbx_nmr_force_constants.covalent_geom_bond_term                        1000. 
 _pdbx_nmr_force_constants.covalent_geom_bond_term_units                  'kcal/mol/A**2'
 _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type       4.
 _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units 'kcal/mol/A**4'




Key Category Items

• _pdbx_nmr_force_constants.entry_id



Items in Category pdbx_nmr_force_constants

Item Name	Mandatory Code
_pdbx_nmr_force_constants.covalent_geom_angles_term	no
_pdbx_nmr_force_constants.covalent_geom_angles_term_units	no
_pdbx_nmr_force_constants.covalent_geom_bond_term	no
_pdbx_nmr_force_constants.covalent_geom_bond_term_units	no
_pdbx_nmr_force_constants.covalent_geom_impropers_term	no
_pdbx_nmr_force_constants.covalent_geom_impropers_term_units	no
_pdbx_nmr_force_constants.entry_id	yes
_pdbx_nmr_force_constants.exptl_13C_shift_term	no
_pdbx_nmr_force_constants.exptl_13C_shift_term_units	no
_pdbx_nmr_force_constants.exptl_1H_shift_term	no
_pdbx_nmr_force_constants.exptl_1H_shift_term_units	no
_pdbx_nmr_force_constants.exptl_D_isotope_shift_term	no
_pdbx_nmr_force_constants.exptl_D_isotope_shift_term_units	no
_pdbx_nmr_force_constants.exptl_dipolar_coupling_term	no
_pdbx_nmr_force_constants.exptl_dipolar_coupling_term_units	no
_pdbx_nmr_force_constants.exptl_distance_term	no
_pdbx_nmr_force_constants.exptl_distance_term_units	no
_pdbx_nmr_force_constants.exptl_J_coupling_term	no
_pdbx_nmr_force_constants.exptl_J_coupling_term_units	no
_pdbx_nmr_force_constants.exptl_torsion_angles_term	no
_pdbx_nmr_force_constants.exptl_torsion_angles_term_units	no
_pdbx_nmr_force_constants.non-bonded_inter_conf_db_potential_term	no
_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term	no
_pdbx_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units	no
_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term	no
_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type	no
_pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units	no

 

© RCSB PDB