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
	545635	1ud7	4493	cing	1-original	6	XPLOR/CNS	distance	hydrogen bond	ambi

!Hydrogen bond constraint table
!Restraints for slow exchanging amides (peaks still present in HSQC after
!       one hour of hydrogen/deuterium exchange)
!Acceptors determined by looking at preliminary structures in insight.
!
!Restrain hydrogen-acceptor distance between 1.7 and 2.2A
!Restrain donor-acceptor distance between 2.7 and 3.2A
!This should restrain the donor-hydrogen-acceptor distance to be greater than 110deg
!       (Nilges, JMB)
!-------------------------------------------



assign (resid 3 and name HN ) (resid 15 and name O ) 1.7 0.0 0.5
assign (resid 3 and name N ) (resid 15 and name O ) 2.7 0.0 0.5

assign (resid 4 and name HN ) (resid 65 and name O ) 1.7 0.0 0.5
assign (resid 4 and name N ) (resid 65 and name O ) 2.7 0.0 0.5
        
assign (resid 5 and name HN ) (resid 13 and name O ) 1.7 0.0 0.5
assign (resid 5 and name N ) (resid 13 and name O ) 2.7 0.0 0.5

assign (resid 6 and name HN ) (resid 67 and name O ) 1.7 0.0 0.5
assign (resid 6 and name N ) (resid 67 and name O ) 2.7 0.0 0.5

assign (resid 13 and name HN ) (resid 5 and name O ) 1.7 0.0 0.5
assign (resid 13 and name N ) (resid 5 and name O ) 2.7 0.0 0.5

assign (resid 15 and name HN ) (resid 3 and name O ) 1.7 0.0 0.5
assign (resid 15 and name N ) (resid 3 and name O ) 2.7 0.0 0.5

assign (resid 17 and name HN ) (resid 1 and name O ) 1.7 0.0 0.5
assign (resid 17 and name N ) (resid 1 and name O ) 2.7 0.0 0.5
        
assign (resid 18 and name HN ) ((resid 21 and name OD1 ) OR (resid 21 and name OD2)) 1.7 0.0 0.5
assign (resid 18 and name N ) ((resid 21 and name OD1 ) OR (resid 21 and name OD2)) 2.7 0.0 0.5

assign (resid 21 and name HN ) (resid 18 and name O ) 1.7 0.0 0.5
assign (resid 21 and name N ) (resid 18 and name O ) 2.7 0.0 0.5

assign (resid 23 and name HN ) (resid 54 and name O ) 1.7 0.0 0.5
assign (resid 23 and name N ) (resid 54 and name O ) 2.7 0.0 0.5


assign (resid 25 and name HN )
((resid 22 and name OG1 ) OR (resid 22 and name O )) 1.7 0.0 0.5
assign (resid 25 and name N ) 
((resid 22 and name OG1 ) OR (resid 22 and name O )) 2.7 0.0 0.5

assign (resid 26 and name HN ) (resid 22 and name O ) 1.7 0.0 0.5
assign (resid 26 and name N ) (resid 22 and name O ) 2.7 0.0 0.5

assign (resid 27 and name HN ) (resid 23 and name O ) 1.7 0.0 0.5
assign (resid 27 and name N ) (resid 23 and name O ) 2.7 0.0 0.5

assign (resid 28 and name HN ) (resid 24 and name O ) 1.7 0.0 0.5
assign (resid 28 and name N ) (resid 24 and name O ) 2.7 0.0 0.5

assign (resid 29 and name HN ) (resid 25 and name O ) 1.7 0.0 0.5
assign (resid 29 and name N ) (resid 25 and name O ) 2.7 0.0 0.5

assign (resid 30 and name HN ) (resid 26 and name O ) 1.7 0.0 0.5
assign (resid 30 and name N ) (resid 26 and name O ) 2.7 0.0 0.5

assign (resid 31 and name HN ) (resid 27 and name O ) 1.7 0.0 0.5
assign (resid 31 and name N ) (resid 27 and name O ) 2.7 0.0 0.5

{assign (resid 36 and name HN )
( (resid 34 and name OE1 ) OR (resid 34 and name O) OR (resid 30 and name O)) 1.7 0.0 0.5
assign (resid 36 and name N ) 
( (resid 34 and name OE1 ) OR (resid 34 and name O) OR (resid 30 and name O)) 2.7 0.0 0.5}
        
assign (resid 40 and name HN ) (resid 37 and name O ) 1.7 0.0 0.5
assign (resid 40 and name N ) (resid 37 and name O ) 2.7 0.0 0.5

assign (resid 41 and name HN ) (resid 38 and name O ) 1.7 0.0 0.5
assign (resid 41 and name N ) (resid 38 and name O ) 2.7 0.0 0.5

assign (resid 42 and name HN ) (resid 70 and name O ) 1.7 0.0 0.5
assign (resid 42 and name N ) (resid 70 and name O ) 2.7 0.0 0.5

assign (resid 44 and name HN ) (resid 68 and name O ) 1.7 0.0 0.5
assign (resid 44 and name N ) (resid 68 and name O ) 2.7 0.0 0.5

assign (resid 45 and name HN ) (resid 48 and name O ) 1.7 0.0 0.5
assign (resid 45 and name N ) (resid 48 and name O ) 2.7 0.0 0.5

assign (resid 48 and name HN ) (resid 45 and name O ) 1.7 0.0 0.5
assign (resid 48 and name N ) (resid 45 and name O ) 2.7 0.0 0.5
        
assign (resid 50 and name HN ) (resid 43 and name O ) 1.7 0.0 0.5
assign (resid 50 and name N ) (resid 43 and name O ) 2.7 0.0 0.5

assign (resid 51 and name HN ) (resid 59 and name OH ) 1.7 0.0 0.5
assign (resid 51 and name N ) (resid 59 and name OH ) 2.7 0.0 0.5

assign (resid 54 and name HN ) (resid 51 and name O ) 1.7 0.0 0.5
assign (resid 54 and name N ) (resid 51 and name O ) 2.7 0.0 0.5

assign (resid 55 and name HN )
( (resid 58 and name OD1 ) OR (resid 58 and name OD2) ) 1.7 0.0 0.5
assign (resid 55 and name N ) 
( (resid 58 and name OD1 ) OR (resid 58 and name OD2) ) 2.7 0.0 0.5
        
assign (resid 56 and name HN ) (resid 21 and name O ) 1.7 0.0 0.5
assign (resid 56 and name N ) (resid 21 and name O ) 2.7 0.0 0.5

assign (resid 59 and name HN ) (resid 56 and name O ) 1.7 0.0 0.5
assign (resid 59 and name N ) (resid 56 and name O ) 2.7 0.0 0.5

assign (resid 61 and name HN ) (resid 56 and name O ) 1.7 0.0 0.5
assign (resid 61 and name N ) (resid 56 and name O ) 2.7 0.0 0.5

assign (resid 67 and name HN ) (resid 4 and name O ) 1.7 0.0 0.5
assign (resid 67 and name N ) (resid 4 and name O ) 2.7 0.0 0.5

assign (resid 69 and name HN ) (resid 6 and name O ) 1.7 0.0 0.5
assign (resid 69 and name N ) (resid 6 and name O ) 2.7 0.0 0.5

assign (resid 70 and name HN ) (resid 42 and name O ) 1.7 0.0 0.5
assign (resid 70 and name N ) (resid 42 and name O ) 2.7 0.0 0.5

assign (resid 41 and name HE22) (resid 27 and name O) 1.7 0.0 0.5
assign (resid 41 and name NE2) (resid 27 and name O) 2.7 0.0 0.5

assign (resid 41 and name HE21) (resid 36 and name O) 1.7 0.0 0.5
assign (resid 41 and name NE2) (resid 36 and name O) 2.7 0.0 0.5

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