NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	position	program	type	subtype	subsubtype
	23997	2jzo	cing	1-original	1	XPLOR/CNS	distance	NOE	ambi

!!! The residue numbering used for IIBMan in the restraints list adds 50 to
!!! the residue numbers in intact IIABMan. The latter is used for the coordinate
!!! deposition. i.e. residues 209-373 in the restraints = residues 159-323 in
!!! intact IIABMan and in the deposited coordinates of the non-productive
!!! IIAMan-IIBMan complex.

!A
!Intermolecular NOE data for the wild type IIAMan-IIBMan sample.
!The sample comprises two species: a major non-productive complex
!and a minor productive complex. The NOEs are represented as
!(sigma(r-6)-1/6 sums involving both productive and non-productive complexes
!In the calculation, IIBMan in the productive complex is held fixed at
!the positions determined from the NOE data obtained on the IIAMan(H10E)-IIBMan
!sample which is 100% in the productive form. The coordinates of IIBMan
!in the non-productive complex are treated as a rigid body with translational and
!rotational degrees of freedom. Interfacial side chains are given torsional degrees of freedom.



! M23 A
assign (resid 23 and name HE# and segid A) (resid 257 and name Hd2# and (segid C or segid D))   4.0 2.2 4.0 
assign (resid 23 and name HE# and segid A) (resid 253 and name HG1# and (segid C or segid D))   4.0 2.2 2.0 
assign (resid 23 and name HE# and segid A) (resid 253 and name HG2# and (segid C or segid D))   4.0 2.2 2.0 

! L24 A
assign (resid 24 and name HD1# and segid A) (resid 253 and name HG1# and (segid C or segid D))  4.0 2.2 3.0 
assign (resid 24 and name HD1# and segid A) (resid 253 and name HG2# and (segid C or segid D))  4.0 2.2 4.0 
assign (resid 24 and name HD1# and segid A) (resid 257 and name HD1# and (segid C or segid D))  4.0 2.2 3.0 
assign (resid 24 and name HD1# and segid A) (resid 257 and name HD2# and (segid C or segid D))  4.0 2.2 3.0 
assign (resid 24 and name HD1# and segid A) 
    (( resid 256 ) and name HG2# and (segid C or segid D)) 4.0 2.2 3.0 


assign (resid 24 and name HD2# and segid A) (resid 253 and name HG1# and (segid C or segid D))  3.0 1.2 1.5 
assign (resid 24 and name HD2# and segid A) (resid 253 and name HG2# and (segid C or segid D))  4.0 2.2 2.0 
assign (resid 24 and name HD2# and segid A) (resid 257 and name HD1# and (segid C or segid D))  3.0 1.2 1.5 
assign (resid 24 and name HD2# and segid A) (resid 257 and name HD2# and (segid C or segid D))  3.0 1.2 1.5 
assign (resid 24 and name HD2# and segid A) 
   ((resid 256 ) and name HG2# and (segid C or segid D)) 3.0 1.2 1.5 


! L25 or V99 A

assign (((resid 25 and name HD1#) or (resid 99 and name HG1#)) and segid A) 
    (resid 253 and name HG1# and (segid C or segid D))  3.0 1.2 2.0 !1.5 
assign (((resid 25 and name HD2#) or (resid 99 and name HG2#)) and segid A) 
    (resid 253 and name HG1# and (segid C or segid D))  3.0 1.2 2.0 !1.5 

assign (((resid 25 and name HD1#) or (resid 99 and name HG1#)) and segid A) 
   (resid 257 and name HD1# and (segid C or segid D)) 4.0 2.2 3.0 
assign (((resid 25 and name HD1#) or (resid 99 and name HG1#)) and segid A) 
   (resid 257 and name HD2# and (segid C or segid D)) 4.0 2.2 3.0 

assign (((resid 25 and name HD2#) or (resid 99 and name HG2#))and segid A) 
   (resid 257 and name HD1# and (segid C or segid D)) 3.0 1.2 1.5 
assign (((resid 25 and name HD2#) or (resid 99 and name HG2#)) and segid A) 
    (resid 257 and name HD2# and (segid C or segid D)) 4.0 2.2 2.0 

assign (((resid 25 and name HD1#) or (resid 99 and name HG1#)) and segid A) 
    (( resid 256 ) and name HG2# and (segid C or segid D)) 3.0 1.2 1.8 
assign (((resid 25 and name HD2#) or (resid 99 and name HG2#)) and segid A) 
    (( resid 256 ) and name HG2# and (segid C or segid D)) 3.0 1.2 1.8 




Aromatic
! 1H 6.77 ppm

assign (resid 10 and name HD2 and segid B) (resid 253 and name HG1# and (segid C or segid D)) 4.0 2.2 3.5
    or (resid 36 and name HE# and segid B) (resid 253 and name HG1# and (segid C or segid D))

assign (resid 10 and name HD2 and segid B) 
     ((resid 252 or resid 256 or resid 259) and name HG2# and (segid C or segid D)) 4.0 2.2 3.5
  or (resid 36 and name HE# and segid B) ((resid 252 or resid 256 or resid 259) and name HG2# and (segid C or segid D))


! 1H  7.04 ppm 

assign (resid 10 and name HD2 and segid B) (resid 253 and name HG1# and (segid C or segid D)) 4.0 2.2 2.5
  or (resid 36 and (name HD# or name he# or name hz) and segid B) (resid 253 and name HG1# and (segid C or segid D))

assign (resid 10 and name HD2 and segid B) (resid 253 and name HG2# and (segid C or segid D)) 4.0 2.2 2.5
  or (resid 36 and (name HD# or name he# or name hz) and segid B) (resid 253 and name HG2# and (segid C or segid D))

assign (resid 10 and name HD2 and segid B) (resid 257 and name HD2# and (segid C or segid D)) 4.0 2.2 2.5
  or (resid 36 and (name HD# or name he# or name hz) and segid B) (resid 257 and name HD2# and (segid C or segid D))


assign (resid 10 and name HD2 and segid B) 
   ((resid 252 or resid 256 or resid 259) and name HG2# and (segid C or segid D)) 4.0 2.2 3.5
or (resid 36 and (name HD# or name he# or name hz) and segid B) 
           ((resid 252 or resid 256 or resid 259) and name HG2# and (segid C or segid D))


! 1H 7.32 ppm

assign (resid 10 and name HD2 and segid B) (resid 253 and name HG1# and (segid C or segid D)) 4.0 2.2 2.5
    or (resid 36 and (name HE# or name HZ) and segid B) (resid 253 and name HG1# and (segid C or segid D))

assign (resid 10 and name HD2 and segid B) (resid 253 and name HG2# and (segid C or segid D)) 4.0 2.2 4.0
    or (resid 36 and (name HE# or name HZ) and segid B) (resid 253 and name HG2# and (segid C or segid D))

! 1H 7.73 ppm


assign (resid 10 and name He1 and segid B) (resid 253 and name HG1# and (segid C or segid D)) 4.0 2.2 3.5 
assign (resid 10 and name He1 and segid B) (resid 253 and name HG2# and (segid C or segid D)) 4.0 2.2 4.0

assign (resid 10 and name He1 and segid B) 
      ((resid 252 or resid 256 or resid 259) and name HG2# and (segid C or segid D)) 4.0 2.2 4.0



! M103 A
assign (resid 103 and name HE# and segid A) (resid 257 and name HD1# and (segid C or segid D)) 3.0 1.2 1.5 
assign (resid 103 and name HE# and segid A) (resid 257 and name HD2# and (segid C or segid D)) 3.0 1.2 1.5 
assign (resid 103 and name HE# and segid A) (resid 261 and name HG1# and (segid C or segid D)) 3.0 1.2 1.5 
assign (resid 103 and name HE# and segid A) (resid 261 and name HG2# and (segid C or segid D)) 4.0 2.2 2.0 

assign (resid 103 and name HE# and segid A) 
     ((resid 230 or resid 233 or resid 256 ) and name HG2# and (segid C or segid D)) 3.0 1.2 1.5 


assign (resid 103 and name he# and segid A) (resid 234 and name he# and (segid C or segid D)) 4.0 2.2 3.0 
assign (resid 103 and name he# and segid A) (resid 234 and name hd# and (segid C or segid D)) 4.0 2.2 3.0 
assign (resid 103 and name he# and segid A) (resid 234 and name hg# and (segid C or segid D)) 4.0 2.2 3.5 
assign (resid 103 and name he# and segid A) (resid 231 and name hd# and (segid C or segid D)) 4.0 2.2 3.0 

Contact the webmaster for help, if required. Thursday, May 23, 2024 3:25:29 AM GMT (wattos1)