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
	27285	2pta	cing	recoord	1-original	6	comment

!
!tocsy data (H2O) - toxtoc4.mat (2D-TOCSY,600MHZ, from GE machine)
!noesy data (H2O) - tox200noef.mat (2D-NOESY)200 ms 
!                    (Collected in April 95 Brucker trip)
!			resolution of 2D NOESY 
!
!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!	  for weak peaks and at lvl=0.1 for others
!	  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 200 ms NOESY
!contour level = 0.075
!# of levels= 25
!level mult= 1.4
!very strong (not used  )	= 1.8 0 1.0 (1.8 to 2.8 angstroms)
!strong noe (<=9 contours)      = 1.8 0 1.0 (1.8 to 2.8 angstroms)
!medium noe (6-8 countours)     = 1.8 0 1.5 (1.8 to 3.3 angstroms)
!weak noe   (3-5 countours)     = 1.8 0 3.2 (1.8 to 5.0 angstroms)
!very weak(1-2 contours) 	= 1.8 0 4.2 (1.8 to 6.0 angstroms)
	! on advice of A.D., very weak category is as above.
	!very weak(not seen at lvl=0.1) = 2.5 0 3.5 (2.5 to 6.0 angstroms
!residue arbitrary assignment (nh-ppm)
!
!        (destination residue) (origin residue)
!assign (resid  and name hn) (resid  and name hn) {s-m-w, dest'n ppm, # contours,correction}
!  Contour notation:  x/y[g]  x=contours on upper side of diag, y=cont. on lower side,  g=gradient data
!order:
!	intraresidue
!	sequentials
!	medium range
!	long range ordered by dest'n ppm value	 
!	notes about questions
!!    Legend  !!
!!   %  comment about unusual strength assignment, correction, etc.
!!   &  consider adding this back as very weak


!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!    Intra-residue NOE's, by spin system
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


!!   Intra_res3.tbl Intra-residue NOE's from analysis of ROESY spectrum, completed 3/23/96
                        !!    Legend  !!

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