NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	cing	stage	position	type
	2883	1cqg	cing	1-original	1	comment

A. NOE interproton distance restraints

The restraints are represented by square-well potentials with the upper (u)
and lower (l) limits given  by u=i+k and l=i-j where the numbers are
entered in the order i,j,k. [Clore et al. (1986) EMBO J. 5, 2729-2735]

The atom notation follows standard PDB format.  The # indicates a single
wild card, and the * a full wild card. e.g. For Leu, HD* representes all the
methyl protons; for a normal methylene beta proton, HB# represents the 
two protons.  In these cases, the distances are calculated as 
sigma**-1/6 sums

Note that the hard sphere van der Waals repulsion term ensures that
the minimum lower limit for all distances is the sum of the relevant
hard sphere atom radii.

B. Torsion angle restraints

The torsion angle restraints are derived from coupling constant and NOE data
using the conformational grid search program STEREOSEARCH [Nilges, M.,
Clore, G.M. & Gronenborn, A.M. (1990) Biopolymers 29, 813-822].
They are represented by a square well potential
[Clore et al. (1986) EMBO J. 5, 2729-2735].  The upper and lower limits are 
given by i+j and i-j respectively, where the numbers are entered in the order
x,i,j,m.  x is the force constant and m the exponent used to compute the
torsion angle restraints target function.

C. Three-bond HN-HA coupling constant restraints.
The value of the coupling constant is given by the first number, and the
second number has no meaning.

D. Ca and Cb carbon chemical shift restraints: the Ca shift is given 
by the first number and the Cb one by the second.

E  1H shift restraint:  in cases of non-stereoassigned methylene or methyl
protons, the value given is the average of the 2 shifts.

F. 1H, 15N and 13C resonance assignments.



A. Interproton distance restraints

Contact the webmaster for help, if required. Sunday, May 5, 2024 12:19:46 PM GMT (wattos1)