NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	position	program	type	subtype	subsubtype
	24186	2k13	cing	1-original	2	XPLOR/CNS	distance	hydrogen bond	simple

REMARKS  Erste Bestimmung der H-bonds nach H --> D Austausch beim Saratin
REMARKS  nach Umpuffern (2x lyophillisiert) aus 2D-NOESY   Dataset:  sara600-d2onoe/3
REMARKS  1st, 2nd, 3rd value: equilibrium value, - error, + error 
REMARKS  pseudo H-bonds in a-helical regions:  N-H --> O=C  1.6 - 2.3 A ,
REMARKS                                        N   --> O=C  2.5 - 3.2 A. 
REMARKS  pseudo H-bonds in b-pleated regions:  N-H --> O=C  1.6 - 2.3 A ,
REMARKS                                        N   --> O=C  2.5 - 3.2 A. 
REMARKS  
REMARKS  
REMARKS  Empfehlung von M.Nilges:  H-O 1.7 - 2.2;  N-O  2.7 - 3.2

! Faltblatt-Region: 
!                         ---b1-^->            
!                         <---b5---          
!                           ---b3--->      
!                          <---b4---      
!                           ---b2--->      


! b1 

assign (resid   8 and name HN ) (resid  78 and name O  )   1.9  0.3  0.4
assign (resid   8 and name N  ) (resid  78 and name O  )   2.9  0.6  0.3


! b2

assign (resid  23 and name HN ) (resid  55 and name O  )   1.9  0.3  0.4
assign (resid  23 and name N  ) (resid  55 and name O  )   2.9  0.6  0.3



! b3

assign (resid  43 and name HN ) (resid  56 and name O  )   1.9  0.3  1.4
assign (resid  43 and name N  ) (resid  56 and name O  )   2.9  0.6  1.3

assign (resid  44 and name HN ) (resid  77 and name O  )   1.9  0.3  0.4
assign (resid  44 and name N  ) (resid  77 and name O  )   2.9  0.6  0.3

assign (resid  45 and name HN ) (resid  54 and name O  )   1.9  0.3  0.4
assign (resid  45 and name N  ) (resid  54 and name O  )   2.9  0.6  0.3

assign (resid  46 and name HN ) (resid  75 and name O  )   1.9  0.3  0.4
assign (resid  46 and name N  ) (resid  75 and name O  )   2.9  0.6  0.3

assign (resid  47 and name HN ) (resid  52 and name O  )   1.9  0.3  0.4
assign (resid  47 and name N  ) (resid  52 and name O  )   2.9  0.6  0.3


! b4

assign (resid  52 and name HN ) (resid  47 and name O  )   1.9  0.3  0.4
assign (resid  52 and name N  ) (resid  47 and name O  )   2.9  0.6  0.3

assign (resid  54 and name HN ) (resid  45 and name O  )   1.9  0.3  0.4
assign (resid  54 and name N  ) (resid  45 and name O  )   2.9  0.6  0.3

assign (resid  55 and name HN ) (resid  23 and name O  )   1.9  0.3  0.4
assign (resid  55 and name N  ) (resid  23 and name O  )   2.9  0.6  0.3

assign (resid  56 and name HN ) (resid  43 and name O  )   1.9  0.3  0.4
assign (resid  56 and name N  ) (resid  43 and name O  )   2.9  0.6  0.3

assign (resid  57 and name HN ) (resid  21 and name O  )   1.9  0.3  0.4
assign (resid  57 and name N  ) (resid  21 and name O  )   2.9  0.6  0.3


! b5

assign (resid  75 and name HN ) (resid  46 and name O  )   1.9  0.3  0.4
assign (resid  75 and name N  ) (resid  46 and name O  )   2.9  0.6  0.3

assign (resid  77 and name HN ) (resid  44 and name O  )   1.9  0.3  0.4
assign (resid  77 and name N  ) (resid  44 and name O  )   2.9  0.6  0.3

assign (resid  78 and name HN ) (resid   8 and name O  )   1.9  0.3  0.4
assign (resid  78 and name N  ) (resid   8 and name O  )   2.9  0.6  0.3

assign (resid  79 and name HN ) (resid  42 and name O  )   1.9  0.3  0.4
assign (resid  79 and name N  ) (resid  42 and name O  )   2.9  0.6  0.3

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