NMR Restraints Grid

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

image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type	subtype	subsubtype
	24640	2k3u	15778	cing	1-original	2	XPLOR/CNS	distance	hydrogen bond	simple

!
! EOF!
! Hydrogen bonds of the core betasheet fold in the CHIPS-C5aR(P7-28S)complex
! Hydrogen-bond pairs taken directly from the topology of the similar structure of 
! free CHIPS. Chemical shifts data indicate similar betastrand hydrogen-bond pairing
! of free and complexed CHIPS. 
!

assign ( residue   66 and name HN )  ( residue   70  and name O )  1.80  0.00  0.40
assign ( residue   66 and name N  )  ( residue   70  and name O )  2.70  0.00  0.40
 
assign ( residue   72 and name HN )  ( residue   64  and name O )  1.80  0.00  0.40
assign ( residue   72 and name N  )  ( residue   64  and name O )  2.70  0.00  0.40

assign ( residue   64 and name HN )  ( residue   72  and name O )  1.80  0.00  0.40
assign ( residue   64 and name N  )  ( residue   72  and name O )  2.70  0.00  0.40

assign ( residue   74 and name HN )  ( residue   62  and name O )  1.80  0.00  0.40
assign ( residue   74 and name N  )  ( residue   62  and name O )  2.70  0.00  0.40

assign ( residue   62 and name HN )  ( residue   74  and name O )  1.80  0.00  0.40
assign ( residue   62 and name N  )  ( residue   74  and name O )  2.70  0.00  0.40 
 
assign ( residue   95 and name HN )  ( residue   65  and name O )  1.80  0.00  0.40
assign ( residue   95 and name N  )  ( residue   65  and name O )  2.70  0.00  0.40

assign ( residue   65 and name HN )  ( residue   95  and name O )  1.80  0.00  0.40
assign ( residue   65 and name N  )  ( residue   95  and name O )  2.70  0.00  0.40

assign ( residue   97 and name HN )  ( residue   63  and name O )  1.80  0.00  0.40
assign ( residue   97 and name N  )  ( residue   63  and name O )  2.70  0.00  0.40

assign ( residue   63 and name HN )  ( residue   97  and name O )  1.80  0.00  0.40
assign ( residue   63 and name N  )  ( residue   97  and name O )  2.70  0.00  0.40 

assign ( residue  112 and name HN )  ( residue   94  and name O )  1.80  0.00  0.40
assign ( residue  112 and name N  )  ( residue   94  and name O )  2.70  0.00  0.40

assign ( residue   96 and name HN )  ( residue  110  and name O )  1.80  0.00  0.40
assign ( residue   96 and name N  )  ( residue  110  and name O )  2.70  0.00  0.40

assign ( residue  110 and name HN )  ( residue   96  and name O )  1.80  0.00  0.40
assign ( residue  110 and name N  )  ( residue   96  and name O )  2.70  0.00  0.40

assign ( residue   98 and name HN )  ( residue  108  and name O )  1.80  0.00  0.40
assign ( residue   98 and name N  )  ( residue  108  and name O )  2.70  0.00  0.40

!
! Extra hydrogen bonds of amide hydrogen bonds that belong to amide protons that show
! large observed proton (and nitrogen 15N) shifts going from an unbound state to a 
! bound state in the complex.
! 
! The restraints are in agreement with the structure of the complex determined without
! these additional hydrogen-bonds. 
! The extra hydrogen-bonds serve only to keep the amide proton within hydrogen-bond distance
! of the carbonyl oxygen atom, because with only use of an upper limit in intermolecular
! distance restraints this is not sufficient enough for good structural convergence during
! simulated annealing docking. 
!
 
assign ( residue   22 and name HN )  ( residue  104  and name O )  1.80  0.00  0.40
assign ( residue   22 and name N  )  ( residue  104  and name O )  2.70  0.00  0.40

assign ( residue  106 and name HN )  ( residue   20  and name O )  1.80  0.00  0.40
assign ( residue  106 and name N  )  ( residue   20  and name O )  2.70  0.00  0.40

assign ( residue  109 and name HN )  ( residue   13  and name O )  1.80  0.00  0.40
assign ( residue  109 and name N  )  ( residue   13  and name O )  2.70  0.00  0.40

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