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

633636 6d2u 30452 cing 1-original 2 XPLOR/CNS distance hydrogen bond simple
# Restraints file 4: TAR_181_hbond.tbl
!amino acid to nucleic base
!for Arg 5 to G28  (turned off for initial folding)

 assign ( resid 5 and name HH12 ) ( resid 28 and name N7 ) 1.73 0.2 0.2
 assign ( resid 5 and name NH1  ) ( resid 28 and name N7 ) 2.87 0.2 0.2
 assign ( resid 5 and name HH22 ) ( resid 28 and name O6 ) 1.86 0.2 0.2
 assign ( resid 5 and name NH2  ) ( resid 28 and name O6 ) 2.81 0.2 0.2 

!Arg 3 to G26
! assign ( resid  3 and name HH12 ) ( resid 26 and name O6 ) 3.5 1.6 1.6
! assign ( resid  3 and name HH22 ) ( resid 26 and name N7 ) 3.5 1.6 1.6

!Arg 8 to G34  (turned off for initial folding)

! assign ( resid 8 and name HH1# ) ( resid 34 and name O6 ) 1.73 0.2 0.2
! assign ( resid 8 and name NH1  ) ( resid 34 and name O6 ) 2.87 0.2 0.2
! assign ( resid 8 and name HE   ) ( resid 34 and name N7 ) 1.86 0.2 0.2
! assign ( resid 8 and name NE   ) ( resid 34 and name N7 ) 2.81 0.2 0.2


!Lys 6 to U25 (not quite sure??? possible??)
 assign ( resid 6 and name HZ#  ) ( resid 25 and name O4 )  1.86 0.2 0.2
 assign ( resid 6 and name NZ   ) ( resid 25 and name O4 )  2.87 0.2 0.2


!
! Base pairing for HIV TAR in complex with JB181 peptide
! Taken from data collected at 4C on the 500MHz instrument
! using noesyesgpph pulse sequence with 300ms 
  

! for G17/ C45  base pair 
 assign ( resid 17 and name N1 ) ( resid 45 and name N3) 2.87 0.2 0.2
 assign ( resid 17 and name H1 ) ( resid 45 and name N3) 1.86 0.2 0.2
 assign ( resid 17 and name O6 ) ( resid 45 and name N4) 2.81 0.2 0.2
 assign ( resid 17 and name N2 ) ( resid 45 and name O2) 2.81 0.2 0.2
 assign ( resid 17 and name N2 ) ( resid 45 and name N3) 3.58 0.2 0.2
 assign ( resid 17 and name O6 ) ( resid 45 and name N3) 3.63 0.2 0.2


! for G18/ C44  base pair 
 assign ( resid 18 and name N1) ( resid 44 and name N3) 2.87 0.2 0.2
 assign ( resid 18 and name H1) ( resid 44 and name N3) 1.86 0.2 0.2
 assign ( resid 18 and name O6) ( resid 44 and name N4) 2.81 0.2 0.2
 assign ( resid 18 and name N2) ( resid 44 and name O2) 2.81 0.2 0.2
 assign ( resid 18 and name N2) ( resid 44 and name N3) 3.58 0.2 0.2
 assign ( resid 18 and name O6) ( resid 44 and name N3) 3.63 0.2 0.2

! for G43/ C19  base pair 
 assign ( resid 19 and name N3) ( resid 43 and name N1) 2.87 0.2 0.2
 assign ( resid 19 and name N3) ( resid 43 and name H1) 1.86 0.2 0.2
 assign ( resid 19 and name N4) ( resid 43 and name O6) 2.81 0.2 0.2
 assign ( resid 19 and name O2) ( resid 43 and name N2) 2.81 0.2 0.2
 assign ( resid 19 and name N3) ( resid 43 and name N2) 3.58 0.2 0.2
 assign ( resid 19 and name N3) ( resid 43 and name O6) 3.63 0.2 0.2
 
! for A20/ U42 base pair
 assign ( resid 20 and name N1)  (resid 42 and name N3)    2.73 0.2 0.2
 assign ( resid 20 and name N6)  (resid 42 and name O4)    2.92 0.2 0.2
 assign ( resid 20 and name N1)  (resid 42 and name H3)    1.73 0.2 0.2

! for G21/ C41  base pair 
 assign ( resid 21 and name N1) ( resid 41 and name N3) 2.87 0.2 0.2
 assign ( resid 21 and name H1) ( resid 41 and name N3) 1.86 0.2 0.2
 assign ( resid 21 and name O6) ( resid 41 and name N4) 2.81 0.2 0.2
 assign ( resid 21 and name N2) ( resid 41 and name O2) 2.81 0.2 0.2
 assign ( resid 21 and name N2) ( resid 41 and name N3) 3.58 0.2 0.2
 assign ( resid 21 and name O6) ( resid 41 and name N3) 3.63 0.2 0.2


! for A22/ U40 base pair
 assign ( resid 22 and name N1)  (resid 40 and name N3)    2.73 0.2 0.2
 assign ( resid 22 and name N6)  (resid 40 and name O4)    2.92 0.2 0.2
 assign ( resid 22 and name N1)  (resid 40 and name H3)    1.73 0.2 0.2

! for G26/ C39  base pair 
 assign ( resid 26 and name N1) ( resid 39 and name N3) 2.87 0.2 0.2
 assign ( resid 26 and name H1) ( resid 39 and name N3) 1.86 0.2 0.2
 assign ( resid 26 and name O6) ( resid 39 and name N4) 2.81 0.2 0.2
 assign ( resid 26 and name N2) ( resid 39 and name O2) 2.81 0.2 0.2
 assign ( resid 26 and name N2) ( resid 39 and name N3) 3.58 0.2 0.2
 assign ( resid 26 and name O6) ( resid 39 and name N3) 3.63 0.2 0.2

! for U23/ A27 base pair
  assign ( resid 27 and name N7)  (resid 23 and name H3) 1.73 0.2 0.2
  assign ( resid 27 and name N7)  (resid 23 and name N3) 2.73 0.2 0.2
  assign ( resid 27 and name H62)  (resid 23 and name O4) 1.86 0.2 0.2
  assign ( resid 27 and name N6)  (resid 23 and name O4) 2.73 0.2 0.2

! for A27/ U38 base pair
  assign ( resid 27 and name H61) (resid 38 and name O4)    1.73 0.2 0.2
  assign ( resid 27 and name N1)  (resid 38 and name N3)    2.73 0.2 0.2
  assign ( resid 27 and name N6)  (resid 38 and name O4)    2.92 0.2 0.2
  assign ( resid 27 and name N1)  (resid 38 and name H3)    1.73 0.2 0.2

! for G28/ C37  base pair 
 assign ( resid 28 and name N1) ( resid 37 and name N3) 2.87 0.2 0.2
 assign ( resid 28 and name H1) ( resid 37 and name N3) 1.86 0.2 0.2
 assign ( resid 28 and name O6) ( resid 37 and name N4) 2.81 0.2 0.2
 assign ( resid 28 and name N2) ( resid 37 and name O2) 2.81 0.2 0.2
 assign ( resid 28 and name N2) ( resid 37 and name N3) 3.58 0.2 0.2
 assign ( resid 28 and name O6) ( resid 37 and name N3) 3.63 0.2 0.2

! for G36/ C29  base pair 
 assign ( resid 29 and name N3) ( resid 36 and name N1) 2.87 0.2 0.2
 assign ( resid 29 and name N3) ( resid 36 and name H1) 1.86 0.2 0.2
 assign ( resid 29 and name N4) ( resid 36 and name O6) 2.81 0.2 0.2
 assign ( resid 29 and name O2) ( resid 36 and name N2) 2.81 0.2 0.2
 assign ( resid 29 and name N3) ( resid 36 and name N2) 3.58 0.2 0.2
 assign ( resid 29 and name N3) ( resid 36 and name O6) 3.63 0.2 0.2


! for C30/G34  #may be here, need high res water noesy 
 assign ( resid 30 and name N3) ( resid 34 and name N1) 2.87 0.2 0.2
 assign ( resid 30 and name N3) ( resid 34 and name H1) 1.86 0.2 0.2
 assign ( resid 30 and name N4) ( resid 34 and name O6) 2.81 0.2 0.2
 assign ( resid 30 and name O2) ( resid 34 and name N2) 2.81 0.2 0.2
 assign ( resid 30 and name N3) ( resid 34 and name N2) 3.58 0.2 0.2
 assign ( resid 30 and name N3) ( resid 34 and name O6) 3.63 0.2 0.2


! U31 - G34
!assign (residue 31 and name H3) (residue 34 and name O6)  1.9 0.1 0.30
!assign (residue 31 and name N3) (residue 34 and name O6)  3.0 0.28 0.08
!assign (residue 31 and name O2) (residue 34 and name H1)  1.9 0.1 0.30
!assign (residue 31 and name O2) (residue 34 and name N1)  3.0 0.28 0.08
Please acknowledge these references in publications where the data from this site have been utilized.
Contact the webmaster for help, if required. Wednesday, May 8, 2024 4:07:52 PM GMT (wattos1)
image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type	subtype	subsubtype
	633636	6d2u	30452	cing	1-original	2	XPLOR/CNS	distance	hydrogen bond	simple