NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type

4406 1f78 cing 1-original 9 XPLOR/CNS dihedral angle
assign (residue 1 and name o4')(residue 1 and name c1')
    (residue 1 and name n9)(residue 1 and name c4) 2 -110 70 2

assign (residue 2 and name o4')(residue 2 and name c1')
    (residue 2 and name n9)(residue 2 and name c4) 2 -110 70 2

assign (residue 3 and name o4')(residue 3 and name c1')
    (residue 3 and name n9)(residue 3 and name c4) 2 -110 70 2

assign (residue 4 and name o4')(residue 4 and name c1')
    (residue 4 and name n9)(residue 4 and name c4) 2 -110 70 2

 { G5: not sure about this one }
assign (residue 5 and name o4')(residue 5 and name c1')
    (residue 5 and name n9)(residue 5 and name c4) 2 -110 70 2

assign (residue 9 and name o4')(residue 9 and name c1')
    (residue 9 and name n9)(residue 9 and name c4) 2 -110 70 2

assign (residue 10 and name o4')(residue 10 and name c1')
    (residue 10 and name n9)(residue 10 and name c4) 2 -110 70 2

 { G16: syn! }

assign (residue 17 and name o4')(residue 17 and name c1')
    (residue 17 and name n9)(residue 17 and name c4) 2 -110 70 2

assign (residue 18 and name o4')(residue 18 and name c1')
    (residue 18 and name n9)(residue 18 and name c4) 2 -110 70 2

assign (residue 21 and name o4')(residue 21 and name c1')
    (residue 21 and name n9)(residue 21 and name c4) 2 -110 70 2

assign (residue 22 and name o4')(residue 22 and name c1')
    (residue 22 and name n9)(residue 22 and name c4) 2 -110 70 2


{restrain some nucleotides to keep pyrimidine bases anti}

assign (residue 7 and name o4')(residue 7 and name c1')
    (residue 7 and name n1)(residue 7 and name c2) 2 -110 70 2

assign (residue 8 and name o4')(residue 8 and name c1')
    (residue 8 and name n1)(residue 8 and name c2) 2 -110 70 2

assign (residue 11 and name o4')(residue 11 and name c1')
    (residue 11 and name n1)(residue 11 and name c2) 2 -110 70 2

assign (residue 12 and name o4')(residue 12 and name c1')
    (residue 12 and name n1)(residue 12 and name c2) 2 -110 70 2

assign (residue 13 and name o4')(residue 13 and name c1')
    (residue 13 and name n1)(residue 13 and name c2) 2 -110 70 2

 { loop nucleotides UC in U(UC)G not constrained }

assign (residue 19 and name o4')(residue 19 and name c1')
    (residue 19 and name n1)(residue 19 and name c2) 2 -110 70 2

assign (residue 20 and name o4')(residue 20 and name c1')
    (residue 20 and name n1)(residue 20 and name c2) 2 -110 70 2

assign (residue 23 and name o4')(residue 23 and name c1')
    (residue 23 and name n1)(residue 23 and name c2) 2 -110 70 2

assign (residue 24 and name o4')(residue 24 and name c1')
    (residue 24 and name n1)(residue 24 and name c2) 2 -110 70 2

assign (residue 25 and name o4')(residue 25 and name c1')
    (residue 25 and name n1)(residue 25 and name c2) 2 -110 70 2

assign (residue 26 and name o4')(residue 26 and name c1')
    (residue 26 and name n1)(residue 26 and name c2) 2 -110 70 2

assign (residue 27 and name o4')(residue 27 and name c1')
    (residue 27 and name n1)(residue 27 and name c2) 2 -110 70 2

 { constrain G16 to syn based on strong H8H1' cross peak }

assign (residue 16 and name o4')(residue 16 and name c1')
    (residue 16 and name n9)(residue 16 and name c4) 2 70 70 2


 { phosphate backbone torsion angle constraints }
 { these constraints were used only during the refinement stage }
 { torsions beta through epsilon are used in a first high temperature }
 { dynamics stage, torsions alpha and zeta are added in for a second }
 { high temperature dynamics stage and final cooling }

{backbone torsion angle beta}
{used in refinement only}

assign (residue 2 and name p)(residue 2 and name o5')
    (residue 2 and name c5')(residue 2 and name c4') 2 180 30 2
assign (residue 3 and name p)(residue 3 and name o5')
    (residue 3 and name c5')(residue 3 and name c4') 2 180 30 2
assign (residue 4 and name p)(residue 4 and name o5')
    (residue 4 and name c5')(residue 4 and name c4') 2 180 30 2

 { G5: perhaps not 100% A-form, not constrained to be safe }

 { U6,C7: 3JPH5'/H5'' observed, non-trans }
assign (residue 6 and name p)(residue 6 and name o5')
    (residue 6 and name c5')(residue 6 and name c4') 2 0 110 2
assign (residue 7 and name p)(residue 7 and name o5')
    (residue 7 and name c5')(residue 7 and name c4') 2 0 110 2
assign (residue 8 and name p)(residue 8 and name o5')
    (residue 8 and name c5')(residue 8 and name c4') 2 180 30 2
assign (residue 9 and name p)(residue 9 and name o5')
    (residue 9 and name c5')(residue 9 and name c4') 2 180 30 2
assign (residue 10 and name p)(residue 10 and name o5')
    (residue 10 and name c5')(residue 10 and name c4') 2 180 30 2
assign (residue 11 and name p)(residue 11 and name o5')
    (residue 11 and name c5')(residue 11 and name c4') 2 180 30 2

 { C12-G16: C(UUCG) tetraloop, not constrained }
 { weak 3JPH5'/H5'' for G16, 3JPH4' for C15; C13,U13 probably trans }

 { G17: strong 3JPH5'/H5'', non-trans }
assign (residue 17 and name p)(residue 17 and name o5')
    (residue 17 and name c5')(residue 17 and name c4') 2 0 110 2
assign (residue 18 and name p)(residue 18 and name o5')
    (residue 18 and name c5')(residue 18 and name c4') 2 180 30 2
assign (residue 19 and name p)(residue 19 and name o5')
    (residue 19 and name c5')(residue 19 and name c4') 2 180 30 2
assign (residue 20 and name p)(residue 20 and name o5')
    (residue 20 and name c5')(residue 20 and name c4') 2 180 30 2
assign (residue 21 and name p)(residue 21 and name o5')
    (residue 21 and name c5')(residue 21 and name c4') 2 180 30 2
assign (residue 22 and name p)(residue 22 and name o5')
    (residue 22 and name c5')(residue 22 and name c4') 2 180 30 2
assign (residue 23 and name p)(residue 23 and name o5')
    (residue 23 and name c5')(residue 23 and name c4') 2 180 30 2
assign (residue 24 and name p)(residue 24 and name o5')
    (residue 24 and name c5')(residue 24 and name c4') 2 180 30 2
assign (residue 25 and name p)(residue 25 and name o5')
    (residue 25 and name c5')(residue 25 and name c4') 2 180 30 2
assign (residue 26 and name p)(residue 26 and name o5')
    (residue 26 and name c5')(residue 26 and name c4') 2 180 30 2
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image	mrblock_id	pdb_id	cing	stage	position	program	type
	4406	1f78	cing	1-original	9	XPLOR/CNS	dihedral angle