NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
3973 | 1eht | cing | 1-original | 1 | XPLOR/CNS | dihedral angle |
! Torsion angle restraints for sugar pucker in the ! GZ33 - Theophylline RNA complex ! GRZ 09/17/96 ! ! Pucker is defined with ribose torsion angles nu1 and nu2. ! nu1 = O4'-C1'-C2'-C3' ! nu2 = C1'-C2'-C3'-C4' ! "N" C3' endo: ! nu1 = -20 +/- 10 ! nu2 = +35 +/- 5 ! "S" C2' endo: ! nu1 = +35 +/- 5 ! nu2 = -35 +/- 5 ! See Saenger page 20. ! ! C2' endo nucleotides: ! ! Ade 7 assign (resid 7 and name O4') (resid 7 and name C1') (resid 7 and name C2') (resid 7 and name C3') 10.0 35.0 5.0 2 assign (resid 7 and name C1') (resid 7 and name C2') (resid 7 and name C3') (resid 7 and name C4') 10.0 -35.0 5.0 2 ! ! Cyt 22 assign (resid 22 and name O4') (resid 22 and name C1') (resid 22 and name C2') (resid 22 and name C3') 10.0 35.0 5.0 2 assign (resid 22 and name C1') (resid 22 and name C2') (resid 22 and name C3') (resid 22 and name C4') 10.0 -35.0 5.0 2 ! ! Uri 23 assign (resid 23 and name O4') (resid 23 and name C1') (resid 23 and name C2') (resid 23 and name C3') 10.0 35.0 5.0 2 assign (resid 23 and name C1') (resid 23 and name C2') (resid 23 and name C3') (resid 23 and name C4') 10.0 -35.0 5.0 2 ! ! Uri 24 assign (resid 24 and name O4') (resid 24 and name C1') (resid 24 and name C2') (resid 24 and name C3') 10.0 35.0 5.0 2 assign (resid 24 and name C1') (resid 24 and name C2') (resid 24 and name C3') (resid 24 and name C4') 10.0 -35.0 5.0 2 ! ! Gua 26 assign (resid 26 and name O4') (resid 26 and name C1') (resid 26 and name C2') (resid 26 and name C3') 10.0 35.0 5.0 2 assign (resid 26 and name C1') (resid 26 and name C2') (resid 26 and name C3') (resid 26 and name C4') 10.0 -35.0 5.0 2 ! ! ! C3' endo nucleotides: ( everybody else ) ! ! Gua 1 assign (resid 1 and name O4') (resid 1 and name C1') (resid 1 and name C2') (resid 1 and name C3') 10.0 -20.0 10.0 2 assign (resid 1 and name C1') (resid 1 and name C2') (resid 1 and name C3') (resid 1 and name C4') 10.0 35.0 5.0 2 ! ! Gua 2 assign (resid 2 and name O4') (resid 2 and name C1') (resid 2 and name C2') (resid 2 and name C3') 10.0 -20.0 10.0 2 assign (resid 2 and name C1') (resid 2 and name C2') (resid 2 and name C3') (resid 2 and name C4') 10.0 35.0 5.0 2 ! ! Cyt 3 assign (resid 3 and name O4') (resid 3 and name C1') (resid 3 and name C2') (resid 3 and name C3') 10.0 -20.0 10.0 2 assign (resid 3 and name C1') (resid 3 and name C2') (resid 3 and name C3') (resid 3 and name C4') 10.0 35.0 5.0 2 ! ! Gua 4 assign (resid 4 and name O4') (resid 4 and name C1') (resid 4 and name C2') (resid 4 and name C3') 10.0 -20.0 10.0 2 assign (resid 4 and name C1') (resid 4 and name C2') (resid 4 and name C3') (resid 4 and name C4') 10.0 35.0 5.0 2 ! ! Ade 5 assign (resid 5 and name O4') (resid 5 and name C1') (resid 5 and name C2') (resid 5 and name C3') 10.0 -20.0 10.0 2 assign (resid 5 and name C1') (resid 5 and name C2') (resid 5 and name C3') (resid 5 and name C4') 10.0 35.0 5.0 2 ! ! Uri 6 assign (resid 6 and name O4') (resid 6 and name C1') (resid 6 and name C2') (resid 6 and name C3') 10.0 -20.0 10.0 2 assign (resid 6 and name C1') (resid 6 and name C2') (resid 6 and name C3') (resid 6 and name C4') 10.0 35.0 5.0 2 ! ! Ade 7 is 2' endo ! ! Cyt 8 assign (resid 8 and name O4') (resid 8 and name C1') (resid 8 and name C2') (resid 8 and name C3') 10.0 -20.0 10.0 2 assign (resid 8 and name C1') (resid 8 and name C2') (resid 8 and name C3') (resid 8 and name C4') 10.0 35.0 5.0 2 ! ! Cyt 9 assign (resid 9 and name O4') (resid 9 and name C1') (resid 9 and name C2') (resid 9 and name C3') 10.0 -20.0 10.0 2 assign (resid 9 and name C1') (resid 9 and name C2') (resid 9 and name C3') (resid 9 and name C4') 10.0 35.0 5.0 2 ! ! Ade 10 assign (resid 10 and name O4') (resid 10 and name C1') (resid 10 and name C2') (resid 10 and name C3') 10.0 -20.0 10.0 2 assign (resid 10 and name C1') (resid 10 and name C2') (resid 10 and name C3') (resid 10 and name C4') 10.0 35.0 5.0 2 ! ! Gua 11 assign (resid 11 and name O4') (resid 11 and name C1') (resid 11 and name C2') (resid 11 and name C3') 10.0 -20.0 10.0 2 assign (resid 11 and name C1') (resid 11 and name C2') (resid 11 and name C3') (resid 11 and name C4') 10.0 35.0 5.0 2 ! ! Cyt 12 assign (resid 12 and name O4') (resid 12 and name C1') (resid 12 and name C2') (resid 12 and name C3') 10.0 -20.0 10.0 2 assign (resid 12 and name C1') (resid 12 and name C2') (resid 12 and name C3') (resid 12 and name C4') 10.0 35.0 5.0 2 ! ! Cyt 13 assign (resid 13 and name O4') (resid 13 and name C1') (resid 13 and name C2') (resid 13 and name C3') 10.0 -20.0 10.0 2 assign (resid 13 and name C1') (resid 13 and name C2') (resid 13 and name C3') (resid 13 and name C4') 10.0 35.0 5.0 2 ! ! Gua 14 assign (resid 14 and name O4') (resid 14 and name C1') (resid 14 and name C2') (resid 14 and name C3') 10.0 -20.0 10.0 2 assign (resid 14 and name C1') (resid 14 and name C2') (resid 14 and name C3') (resid 14 and name C4') 10.0 35.0 5.0 2 ! ! Ade 15 assign (resid 15 and name O4') (resid 15 and name C1') (resid 15 and name C2') (resid 15 and name C3') 10.0 -20.0 10.0 2 assign (resid 15 and name C1') (resid 15 and name C2') (resid 15 and name C3') (resid 15 and name C4') 10.0 35.0 5.0 2 ! ! Ade 16 assign (resid 16 and name O4') (resid 16 and name C1') (resid 16 and name C2') (resid 16 and name C3') 10.0 -20.0 10.0 2 assign (resid 16 and name C1') (resid 16 and name C2') (resid 16 and name C3') (resid 16 and name C4') 10.0 35.0 5.0 2 ! ! Ade 17 assign (resid 17 and name O4') (resid 17 and name C1') (resid 17 and name C2') (resid 17 and name C3') 10.0 -20.0 10.0 2 assign (resid 17 and name C1') (resid 17 and name C2') (resid 17 and name C3') (resid 17 and name C4') 10.0 35.0 5.0 2 ! ! Gua 18 assign (resid 18 and name O4') (resid 18 and name C1') (resid 18 and name C2') (resid 18 and name C3') 10.0 -20.0 10.0 2 assign (resid 18 and name C1') (resid 18 and name C2') (resid 18 and name C3') (resid 18 and name C4') 10.0 35.0 5.0 2 ! ! Gua 19 assign (resid 19 and name O4') (resid 19 and name C1') (resid 19 and name C2') (resid 19 and name C3') 10.0 -20.0 10.0 2 assign (resid 19 and name C1') (resid 19 and name C2') (resid 19 and name C3') (resid 19 and name C4') 10.0 35.0 5.0 2 ! ! Cyt 20 assign (resid 20 and name O4') (resid 20 and name C1') (resid 20 and name C2') (resid 20 and name C3') 10.0 -20.0 10.0 2 assign (resid 20 and name C1') (resid 20 and name C2') (resid 20 and name C3') (resid 20 and name C4') 10.0 35.0 5.0 2 ! ! Cyt 21 assign (resid 21 and name O4') (resid 21 and name C1') (resid 21 and name C2') (resid 21 and name C3') 10.0 -20.0 10.0 2 assign (resid 21 and name C1') (resid 21 and name C2') (resid 21 and name C3') (resid 21 and name C4') 10.0 35.0 5.0 2 ! ! Cyt 22 is c2' endo ! Uri 23 is c2' endo ! Uri 24 is c2' endo ! ! Gua 25 assign (resid 25 and name O4') (resid 25 and name C1') (resid 25 and name C2') (resid 25 and name C3') 10.0 -20.0 10.0 2 assign (resid 25 and name C1') (resid 25 and name C2') (resid 25 and name C3') (resid 25 and name C4') 10.0 35.0 5.0 2 ! ! Gua 26 is c2' endo ! Cyt 27 is c2' endo ! but is probably averaged. Left unrestrained ! ! Ade 28 assign (resid 28 and name O4') (resid 28 and name C1') (resid 28 and name C2') (resid 28 and name C3') 10.0 -20.0 10.0 2 assign (resid 28 and name C1') (resid 28 and name C2') (resid 28 and name C3') (resid 28 and name C4') 10.0 35.0 5.0 2 ! ! Gua 29 assign (resid 29 and name O4') (resid 29 and name C1') (resid 29 and name C2') (resid 29 and name C3') 10.0 -20.0 10.0 2 assign (resid 29 and name C1') (resid 29 and name C2') (resid 29 and name C3') (resid 29 and name C4') 10.0 35.0 5.0 2 ! ! Cyt 30 assign (resid 30 and name O4') (resid 30 and name C1') (resid 30 and name C2') (resid 30 and name C3') 10.0 -20.0 10.0 2 assign (resid 30 and name C1') (resid 30 and name C2') (resid 30 and name C3') (resid 30 and name C4') 10.0 35.0 5.0 2 ! ! Gua 31 assign (resid 31 and name O4') (resid 31 and name C1') (resid 31 and name C2') (resid 31 and name C3') 10.0 -20.0 10.0 2 assign (resid 31 and name C1') (resid 31 and name C2') (resid 31 and name C3') (resid 31 and name C4') 10.0 35.0 5.0 2 ! ! Uri 32 assign (resid 32 and name O4') (resid 32 and name C1') (resid 32 and name C2') (resid 32 and name C3') 10.0 -20.0 10.0 2 assign (resid 32 and name C1') (resid 32 and name C2') (resid 32 and name C3') (resid 32 and name C4') 10.0 35.0 5.0 2 ! ! Cyt 33 assign (resid 33 and name O4') (resid 33 and name C1') (resid 33 and name C2') (resid 33 and name C3') 10.0 -20.0 10.0 2 assign (resid 33 and name C1') (resid 33 and name C2') (resid 33 and name C3') (resid 33 and name C4') 10.0 35.0 5.0 2 ! ! ! Torsion angle restraints for the xhi torsion angle in the ! GZ33 - Theophylline RNA complex. ! ! Xhi is defined as follows... ! Purines = O4'-C1'-N9-C4 ! Pyrimidines = O4'-C1'-N1-C2 ! Anti: ! Xhi = 180.0 +/- 90.0 ! including high-anti and excluding high-syn: ! Xhi = -150.0 +/- 90.0 ! Syn: ! Xhi = 0.0 +/- 90.0 ! See Saenger page 22. ! ! There are no syn bases in the GZ33-Theophylline complex. ! No large H1'-Haro nOes were observed, and large H3'-Haro ! (or H2'-Haro) were observed for all nucleotides. ! assign (resid 1 and name O4') (resid 1 and name C1') (resid 1 and name N9 ) (resid 1 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 2 and name O4') (resid 2 and name C1') (resid 2 and name N9 ) (resid 2 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 3 and name O4') (resid 3 and name C1') (resid 3 and name N1 ) (resid 3 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 4 and name O4') (resid 4 and name C1') (resid 4 and name N9 ) (resid 4 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 5 and name O4') (resid 5 and name C1') (resid 5 and name N9 ) (resid 5 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 6 and name O4') (resid 6 and name C1') (resid 6 and name N1 ) (resid 6 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 7 and name O4') (resid 7 and name C1') (resid 7 and name N9 ) (resid 7 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 8 and name O4') (resid 8 and name C1') (resid 8 and name N1 ) (resid 8 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 9 and name O4') (resid 9 and name C1') (resid 9 and name N1 ) (resid 9 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 10 and name O4') (resid 10 and name C1') (resid 10 and name N9 ) (resid 10 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 11 and name O4') (resid 11 and name C1') (resid 11 and name N9 ) (resid 11 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 12 and name O4') (resid 12 and name C1') (resid 12 and name N1 ) (resid 12 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 13 and name O4') (resid 13 and name C1') (resid 13 and name N1 ) (resid 13 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 14 and name O4') (resid 14 and name C1') (resid 14 and name N9 ) (resid 14 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 15 and name O4') (resid 15 and name C1') (resid 15 and name N9 ) (resid 15 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 16 and name O4') (resid 16 and name C1') (resid 16 and name N9 ) (resid 16 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 17 and name O4') (resid 17 and name C1') (resid 17 and name N9 ) (resid 17 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 18 and name O4') (resid 18 and name C1') (resid 18 and name N9 ) (resid 18 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 19 and name O4') (resid 19 and name C1') (resid 19 and name N9 ) (resid 19 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 20 and name O4') (resid 20 and name C1') (resid 20 and name N1 ) (resid 20 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 21 and name O4') (resid 21 and name C1') (resid 21 and name N1 ) (resid 21 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 22 and name O4') (resid 22 and name C1') (resid 22 and name N1 ) (resid 22 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 23 and name O4') (resid 23 and name C1') (resid 23 and name N1 ) (resid 23 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 24 and name O4') (resid 24 and name C1') (resid 24 and name N1 ) (resid 24 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 25 and name O4') (resid 25 and name C1') (resid 25 and name N9 ) (resid 25 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 26 and name O4') (resid 26 and name C1') (resid 26 and name N9 ) (resid 26 and name C4 ) 10.0 -150.0 90.0 2 ! Cyt 27 left unrestrained ( likely averaged ). assign (resid 28 and name O4') (resid 28 and name C1') (resid 28 and name N9 ) (resid 28 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 29 and name O4') (resid 29 and name C1') (resid 29 and name N9 ) (resid 29 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 30 and name O4') (resid 30 and name C1') (resid 30 and name N1 ) (resid 30 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 31 and name O4') (resid 31 and name C1') (resid 31 and name N9 ) (resid 31 and name C4 ) 10.0 -150.0 90.0 2 assign (resid 32 and name O4') (resid 32 and name C1') (resid 32 and name N1 ) (resid 32 and name C2 ) 10.0 -150.0 90.0 2 assign (resid 33 and name O4') (resid 33 and name C1') (resid 33 and name N1 ) (resid 33 and name C2 ) 10.0 -150.0 90.0 2 !
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