NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	in_recoord	stage	position	type
	27287	2pta	cing	recoord	1-original	8	comment

!roesy data (H2O) - roesy4_face2. 
!
!Note 1:  number in parentheses are number of contours seen at lvl=0.025 of ROESY spectrum
!	  Peak picking paramaters in roesy_picknoe.mac
!         lvl = 0.025, #lev = 25 level mult.= 1.28,geometric.  Negative levels on.
!	  Nilges et al. Biopolymers 29, 813-822, (1990).
!
!note 2:  Naming- upfield=2  vs. downfield=1
!	  Two beta protons are named downfield beta proton, hb1, 
!	    and upfield beta proton, hb2; if degenerate, then hb*.
!	  For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!	    If degenerate, use hb1* for the downfield and hb2* for the upfield. 	   
!	  Gamma, delta, epsilon, and eta, protons were treated in a similar manner.
!
!Note 2a: Naming Ile
!	  gamma CH3 hg2*
!	  gamma CH2 hg11 hg12, if they are degenerate, then use hg1*
!	  gamma and delta CH3 groups are distinguishable in the HCCH-TOCSY b/c
!	       they give very different patterns (as per Abey)	
! 
!note 3a: Pseudo-corrections
!	   (a) CH3 groups add 1.0 A to the upper limit
!	   (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!	   (c) degenerate CH3 groups for V, L add 1.7 A tot he upper limit
!	   (d) aromatics add 2.3 A to the upper limit
!
!
!Conditions for 2D 150 ms ROESY (roesy_picknoe.mac)
!contour level = 0.025
!# of levels= 25
!level mult= 1.28
!very strong (not used  )	= 1.8 0 1.0 (1.8 to 2.8 angstroms)
!strong noe (>=6 contours)      = 1.8 0 1.0 (1.8 to 2.8 angstroms)
!medium noe (3-6 countours)     = 1.8 0 1.5 (1.8 to 3.3 angstroms)
!weak noe   (<3 countours)     = 1.8 0 3.2 (1.8 to 5.0 angstroms)

remarks  file dihedral1.tbl
remarks  set up dihedral angle restraints for chi.
remarks 2 line example follows
remarks assign (segid="sbm1" and resid 1 and name c) (segid="sbm1" and resid 2 and name n)
remarks        (segid="sbm1" and resid 2 and name ca) (segid="sbm1" and resid 2 and name c) 1 -60 40 2
remarks ----------------------------------------------------------------------------------------------

restraints dihedral
nassign 100
reset

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