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
	12662	1tbk	cing	1-original	2	XPLOR/CNS	distance	hydrogen bond	simple

!
!File: sl5_hbond.noe 
!Last Modified: October 31, 2002
! 
!
!
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! This file contains theoretical h-bond distances 
! for the base-paired residues.(690-695, 701-706) 
! 
! 
! Standard distances are from Saenger p. 118 & 123
! NH bond = 0.95
! For GC base pairs:
! go6 - ch42  = 1.96
! gh1 - cn3  = 2.00
! gh21 - co2 = 1.91 
! go6 - cn4 = 2.91
! gn1 - cn3 = 2.95
! gn2 - co2 = 2.86
! For AU base pairs: 
! ah61 - uo4 = 2.00 
! an1 - th3  = 1.87
! an6 - uo4 = 2.95 
! an1 - tn3  = 2.82
! For GU wobble pair:
! go6 - uh3 = 1.95
! gh1 - uo2 = 1.95
! go6 - un3 = 2.90
! gn1 - uo2 = 2.90
! For GA Saenger XI pair:
! gh22 - an7  = 1.99
! gn3 - ah62 = 1.99 
! 
! Additional distances to obtain base planarity:
! (obtained from discover )
! an6 - uh5 = 5.6 
! gn2 - ch6 = 7.25
! go6 - ch5 = 5.45
!
! Errors of + or - 0.1 are put on all constraints 
!
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!
! 1. GC base pairs (4): G692-C704, G694-C702, G705-C691, G690-C706
! TOTAL = XX
!
!
!go6 - cn4 2.91 0.1 0.1
assign ( resid 692 and name o6 ) ( resid 704 and name n4 ) 2.91 0.1 0.1
assign ( resid 694 and name o6 ) ( resid 702 and name n4 ) 2.91 0.1 0.1
assign ( resid 705 and name o6 ) ( resid 691 and name n4 ) 2.91 0.1 0.1
assign ( resid 690 and name o6 ) ( resid 706 and name n4 ) 2.91 0.1 0.1
!
!gh1 - cn3 2.00 0.1 0.1
assign ( resid 692  and name h1 ) ( resid 704 and name n3  ) 2.00 0.1 0.1
assign ( resid 694  and name h1 ) ( resid 702 and name n3  ) 2.00 0.1 0.1
assign ( resid 705  and name h1 ) ( resid 691 and name n3  ) 2.00 0.1 0.1
assign ( resid 690  and name h1 ) ( resid 706 and name n3  ) 2.00 0.1 0.1
!
!gn1 - cn3 2.95 0.1 0.1
assign ( resid 692  and name n1 ) ( resid 704 and name n3  ) 2.95 0.1 0.1
assign ( resid 694  and name n1 ) ( resid 702 and name n3  ) 2.95 0.1 0.1
assign ( resid 705  and name n1 ) ( resid 691 and name n3  ) 2.95 0.1 0.1
assign ( resid 690  and name n1 ) ( resid 706 and name n3  ) 2.95 0.1 0.1
!
!gn2 - co2 2.86 0.1 0.1
assign ( resid 692  and name n2 ) ( resid 704 and name o2  ) 2.86 0.1 0.1
assign ( resid 694  and name n2 ) ( resid 702 and name o2  ) 2.86 0.1 0.1
assign ( resid 705  and name n2 ) ( resid 691 and name o2  ) 2.86 0.1 0.1
assign ( resid 690  and name n2 ) ( resid 706 and name o2  ) 2.86 0.1 0.1
!
!gn2 - ch6  7.25 0.1 0.1
assign ( resid 692  and name n2 ) ( resid 704 and name h6  ) 7.25 0.1 0.1
assign ( resid 694  and name n2 ) ( resid 702 and name h6  ) 7.25 0.1 0.1
assign ( resid 705  and name n2 ) ( resid 691 and name h6  ) 7.25 0.1 0.1
assign ( resid 690  and name n2 ) ( resid 706 and name h6  ) 7.25 0.1 0.1
!
!go6 - ch5  5.45 0.1 0.1
assign ( resid 692  and name o6 ) ( resid 704 and name h5  ) 5.45 0.1 0.1
assign ( resid 694  and name o6 ) ( resid 702 and name h5  ) 5.45 0.1 0.1
assign ( resid 705  and name o6 ) ( resid 691 and name h5  ) 5.45 0.1 0.1
assign ( resid 690  and name o6 ) ( resid 706 and name h5  ) 5.45 0.1 0.1
!
!
!       2. AU base pairs (2 ): A693-U703, A701-U695 (assumed)
! TOTAL = X
!
!
!an1 - uh3 1.87 0.1 0.1
assign ( resid 693 and name n1 ) ( resid  703 and name h3 ) 1.87 0.1 0.1
!assign ( resid 701 and name n1 ) ( resid  695 and name h3 ) 1.87 0.1 0.1

!an6 - uo4 2.95 0.1 0.1
assign ( resid 693 and name n6 ) ( resid  703 and name o4 ) 2.95 0.1 0.1
!assign ( resid 701 and name n6 ) ( resid  695 and name o4 ) 2.95 0.1 0.1

!an1 - un3 2.82 0.1 0.1
assign ( resid 693 and name n1 ) ( resid  703 and name n3 ) 2.82 0.1 0.1
assign ( resid 701 and name n1 ) ( resid  695 and name n3 ) 2.82 0.1 0.1

!an6 - uh5  5.6 0.1 0.1
assign ( resid 693 and name n6 ) ( resid  703 and name h5 ) 5.60 0.1 0.1
!assign ( resid 701 and name n6 ) ( resid  695 and name h5 ) 5.60 0.1 0.1
!
! 3. GA base pairs Saenger p.120 # XI (1 ): G15-A18
!       TOTAL = 0
!
!gh22 - an7 1.99 0.1 0.1
!assign ( resid  8  and name h22 ) ( resid 12 and name n7 ) 1.99 0.1 0.1
!
!gn3 - ah62 1.99 0.1 0.1
!assign ( resid  8  and name n3  ) ( resid 12 and name h62 ) 1.99 0.1 0.1
!File:  sl5_torsion.tbl      
!Last Modified : August 13, 2002 !Increase of Gamma
!

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