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
	2909	1crp	cing	1-original	5	XPLOR/CNS	distance	hydrogen bond	simple

! ras p21, GDP
!
! Restraints for hydrogen bonds between GDP and protein.
!
! Per Kraulis, Dept Biochemistry, University of Cambridge, UK.
!  3-Mar-1993
! 12-Mar-1993
!  6-Apr-1993  for fifth round structures
!  5-Jul-1993  added distance restraints for donor heavy atom,
!              and identified specific oxygens for most phosphate restraints

! hydrogen bonds between low-field shifted HN's and beta phosphate
assign (resid 13 and name HN) (resid LIG and name O3B) 2.0 0.2 0.3
assign (resid 13 and name N) (resid LIG and name O3B) 2.8 0.2 0.5
assign (resid 16 and name HN) (resid LIG and name O2B) 2.0 0.2 0.3
assign (resid 16 and name N) (resid LIG and name O2B) 2.8 0.2 0.5

! hydrogen bonds involving slow-exchanging HNs
assign (resid 15 and name HN) (resid LIG and name O2B) 2.0 0.2 0.4
assign (resid 15 and name N) (resid LIG and name O2B) 2.8 0.2 0.6
assign (resid 17 and name HN) (resid LIG and name PB) 2.9 0.3 0.3
assign (resid 17 and name N) (resid LIG and name PB) 3.7 0.4 0.4
assign (resid 18 and name HN) (resid LIG and name O2A) 2.0 0.2 0.4
assign (resid 18 and name N) (resid LIG and name O2A) 2.8 0.2 0.6

! hydrogen bonds from guanine ring nitrogens to Asp 119 carboxylate
assign (resid LIG and name H1)  (resid 119 and name OD1) 2.0 0.2 0.4
assign (resid LIG and name N1)  (resid 119 and name OD1) 2.8 0.2 0.6
assign (resid LIG and name H21) (resid 119 and name OD2) 2.0 0.2 0.4
assign (resid LIG and name N2) (resid 119 and name OD2) 2.8 0.2 0.6
! One chi-1 dihedral angle restraint also has to be used in order to
! exclude a minor family of structures which had an unreasonable
! geometry for these hydrogen bonds. See dihedrals.tbl

! hydrogen bond from 146 Ala HN and 147 Lys HN (which are slowly exchanging)
! to guanine ring oxygen
assign (resid 146 and name HN)  (resid LIG and name O6) 2.0 0.2 0.4
assign (resid 146 and name N)  (resid LIG and name O6) 2.8 0.2 0.6
assign (resid 147 and name HN)  (resid LIG and name O6) 2.0 0.2 0.4
assign (resid 147 and name N)  (resid LIG and name O6) 2.8 0.2 0.6

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