NMR Restraints Grid

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

image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type	subtype	subsubtype
	588988	2mn0	19873	cing	1-original	1	XPLOR/CNS	distance	NOE	simple

set message=off echo=off end

!basepair NOE adapted from 
!http://marinolab.umbi.umd.edu/Protocols/labdocs/packages/xplor.html

!A 3-U13
assign (resid    3 and name N1)
       (resid   13 and name N3)
   2.95     0.2     0.2
assign (resid    3 and name N6)
       (resid   13 and name O4)
   2.83     0.2     0.2
assign (resid    3 and name N1)
       (resid   13 and name H3)
   1.93     0.2    0.2
assign ((resid    3 and name H61) or (resid    3 and name H62))
       (resid   13 and name O4)
   1.82     0.2     0.2

!G 1-C15
assign (resid    1 and name H1)
       (resid   15 and name N3)
   1.89     0.2     0.2
assign (resid    1 and name N1)
       (resid   15 and name N3)
   2.91     0.2     0.2
assign ((resid    1 and name H22) or (resid    1 and name H21))
       (resid   15 and name O2)
   2.08     0.2     0.2
assign (resid    1 and name N2)
       (resid   15 and name O2)
   3.08     0.2     0.2
assign (resid    1 and name O6)
       (resid   15 and name N4)
   2.72     0.2     0.2
assign (resid    1 and name O6)
       ((resid   15 and name H42) or (resid   15 and name H41))
   1.71     0.2     0.2

!G 2-C14
assign (resid    2 and name H1)
       (resid   14 and name N3)
   1.89     0.2     0.2
assign (resid    2 and name N1)
       (resid   14 and name N3)
   2.91     0.2     0.2
assign ((resid    2 and name H22) or (resid    2 and name H21))
       (resid   14 and name O2)
   2.08     0.2     0.2
assign (resid    2 and name N2)
       (resid   14 and name O2)
   3.08     0.2     0.2
assign (resid    2 and name O6)
       (resid   14 and name N4)
   2.72     0.2     0.2
assign (resid    2 and name O6)
       ((resid   14 and name H42) or (resid   14 and name H41))
   1.71     0.2     0.2


!G 4-C12
assign (resid    4 and name H1)
       (resid   12 and name N3)
   1.89     0.2     0.2
assign (resid    4 and name N1)
       (resid   12 and name N3)
   2.91     0.2     0.2
assign ((resid    4 and name H22) or (resid    4 and name H21))
       (resid   12 and name O2)
   2.08     0.2     0.2
assign (resid    4 and name N2)
       (resid   12 and name O2)
   3.08     0.2     0.2
assign (resid    4 and name O6)
       (resid   12 and name N4)
   2.72     0.2     0.2
assign (resid    4 and name O6)
       ((resid   12 and name H42) or (resid   12 and name H41))
   1.71     0.2     0.2

!NOE restraints from jr-noesy

!imino
assign (resid 13 and name H3) ( resid 13 and name H1') 5.0 1.0 1.0
assign (resid 13 and name H3) ( resid 14 and name H5 ) 5.0 1.0 1.0
assign (resid 13 and name H3) ( resid 3 and name H2 )  3.5 0.7 0.7
assign (resid 4 and name H1) ( resid 13 and name H3 )  5.0      1.0     1.0
assign (resid 2 and name H1) ( resid 13 and name H3 )  5.0      1.0     1.0
assign (resid 4 and name H1) ( resid 12 and name H42 ) 2.5 0.5 0.5
assign (resid 4 and name H1) ( resid 12 and name H41 ) 3.5 0.7 0.7 
                              !corrected by el
assign (resid 4 and name H1) ( resid 11 and name H2)  5.0 1.0 1.0
                              !added by el
assign (resid 4 and name H1) ( resid 12 and name H5 )  5.0 1.0 1.0
assign (resid 4 and name H1) ( resid 12 and name H1')  5.0 1.0 1.0
assign (resid 2 and name H1) ( resid 14 and name H42 ) 2.5 0.5 0.5
assign (resid 2 and name H1) ( resid 12 and name H41 ) 3.5 0.7 0.7
assign (resid 2 and name H1) ( resid 3 and name H2 )   5.0 1.0 1.0
assign (resid 7 and name H3) ( resid 7 and name H1' )  5.0 1.0 1.0

!amino
assign ( resid 15 and name H41) ( resid 14 and name H5 )  3.0 0.6 0.6

!non-canonical first try
!assign (resid 11 and name H61) (resid 5 and name N1) 2.0 1.0 1.0
!assign (resid 11 and name N7) (resid 5 and name H61) 2.0 1.0 1.0

!non-canonical D7-A10 no evidence in experiment found, removed 19/06/2013
!A 10- D 7
!assign (resid    10 and name N1)
!       (resid   7 and name N3)
!   2.95     0.2     0.2
!assign (resid    10 and name N6)
!       (resid   7 and name O4)
!   2.83     0.2     0.2
!assign (resid    10 and name N1)
!       (resid   7 and name H3)
!   1.93     0.2    0.2
!assign (resid    10 and name H61)
!       (resid   7 and name O4)
!   1.82     0.2     0.2

!non-canonical G6-A11 no evidence in experiment found, removed 19/06/2013
!assign (resid    11 and name N1)
!       (resid   6 and name N1)
!   2.95     0.2     0.2


!additional restrains from ADE:H2, added by el
assign (resid 11 and name H2) ( resid 12 and name H1' )  5.0 1.0 1.0
assign (resid 10 and name H2) ( resid 11 and name H1' )  5.0 1.0 1.0

end
set message=on echo=on end

set message=off echo=off end
 restraints
 dihedral

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