NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage position program type

2569 1c3t 4663 cing recoord 1-original 1 XPLOR/CNS dihedral angle
!____________________________________________
!
! backbone (phi) angle restraints
!_____________________________________________

!restraints from alpha and beta carbon chemical shift data

{sheet I}
! {PHI}
!assign ( residue 1 and name C )
! ( residue 2 and name N )
! ( residue 2 and name CA)
! ( residue 2 and name C )
! 1.0 -120.0 30.0 2
! {PHI}
!assign ( residue 2 and name C )
! ( residue 3 and name N )
! ( residue 3 and name CA)
! ( residue 3 and name C )
! 1.0 -120.0 30.0 2
! {PHI}
!assign ( residue 3 and name C )
! ( residue 4 and name N )
! ( residue 4 and name CA)
! ( residue 4 and name C )
! 1.0 -120.0 30.0 2
! {PHI}
!assign ( residue 4 and name C )
! ( residue 5 and name N )
! ( residue 5 and name CA)
! ( residue 5 and name C )
! 1.0 -120.0 30.0 2
! {PHI}
!assign ( residue 5 and name C )
! ( residue 6 and name N )
! ( residue 6 and name CA)
! ( residue 6 and name C )
! 1.0 -120.0 30.0 2
! {PHI}
!assign ( residue 6 and name C )
! ( residue 7 and name N )
! ( residue 7 and name CA)
! ( residue 7 and name C )
! 1.0 -120.0 30.0 2

{sheet II}
 {PHI}
!assign ( residue 12 and name C )
! ( residue 13 and name N )
! ( residue 13 and name CA)
! ( residue 13 and name C )
! 1.0 -120.0 30.0 2
 {PHI}
assign ( residue 13 and name C )
 ( residue 14 and name N )
 ( residue 14 and name CA)
 ( residue 14 and name C )
 1.0 -120.0 30.0 2
 {PHI}
!assign ( residue 14 and name C )
! ( residue 15 and name N )
! ( residue 15 and name CA)
! ( residue 15 and name C )
! 1.0 -120.0 30.0 2
 {PHI}
assign ( residue 15 and name C )
 ( residue 16 and name N )
 ( residue 16 and name CA)
 ( residue 16 and name C )
 1.0 -120.0 30.0 2
 {PHI}
assign ( residue 16 and name C )
 ( residue 17 and name N )
 ( residue 17 and name CA)
 ( residue 17 and name C )
 1.0 -120.0 30.0 2

{helix I}
 {PHI}
!assign ( residue 22 and name C )
! ( residue 23 and name N )
! ( residue 23 and name CA)
! ( residue 23 and name C )
! 1.0 -63.0 30.0 2
 {PHI}
assign ( residue 23 and name C )
 ( residue 24 and name N )
 ( residue 24 and name CA)
 ( residue 24 and name C )
 1.0 -63.0 30.0 2
 {PHI}
assign ( residue 24 and name C )
 ( residue 25 and name N )
 ( residue 25 and name CA)
 ( residue 25 and name C )
 1.0 -63.0 30.0 2
 {PHI}
assign ( residue 25 and name C )
 ( residue 26 and name N )
 ( residue 26 and name CA)
 ( residue 26 and name C )
 1.0 -63.0 30.0 2
 {PHI}
assign ( residue 26 and name C )
 ( residue 27 and name N )
 ( residue 27 and name CA)
 ( residue 27 and name C )
 1.0 -63.0 30.0 2
 {PHI}
assign ( residue 27 and name C )
 ( residue 28 and name N )
 ( residue 28 and name CA)
 ( residue 28 and name C )
 1.0 -63.0 30.0 2
 {PHI}
assign ( residue 28 and name C )
 ( residue 29 and name N )
 ( residue 29 and name CA)
 ( residue 29 and name C )
 1.0 -63.0 30.0 2
 {PHI}
assign ( residue 29 and name C )
 ( residue 30 and name N )
 ( residue 30 and name CA)
 ( residue 30 and name C )
 1.0 -63.0 30.0 2
 {PHI}
!assign ( residue 30 and name C )
! ( residue 31 and name N )
! ( residue 31 and name CA)
! ( residue 31 and name C )
! 1.0 -63.0 30.0 2


!restraints from hnha data

! extended structure or beta sheet with  J =  10.0
 assi (resid 2 and name C) (resid   3  and name N)
 (resid   3  and name CA) (resid   3  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =  10.4
 assi (resid 3 and name C) (resid   4  and name N)
 (resid   4  and name CA) (resid   4  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =  10.2
 assi (resid 4 and name C) (resid   5  and name N)
 (resid   5  and name CA) (resid   5  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   9.7
 assi (resid 5 and name C) (resid   6  and name N)
 (resid   6  and name CA) (resid   6  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   8.9
 assi (resid 6 and name C) (resid   7   and name N)
 (resid   7   and name CA) (resid   7   and name C) 1 -120.0 30.0 2

! alpha helix with J =    4.5
 assi (resid 7 and name C)  (resid   8  and name N)
 (resid   8  and name CA) (resid   8  and name C) 1 -60.0 30.0 2

! extended structure or beta sheet with  J =   9.4
 assi (resid 8 and name C) (resid   9  and name N)
 (resid   9  and name CA) (resid   9  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =  10.1
 assi (resid 11 and name C) (resid  12  and name N)
 (resid  12  and name CA) (resid  12  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   9.9
 assi (resid 12 and name C) (resid  13  and name N)
 (resid  13  and name CA) (resid  13  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =  10.1
 assi (resid 14 and name C) (resid  15  and name N)
 (resid  15  and name CA) (resid  15  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   8.7
 assi (resid 17 and name C) (resid  18  and name N)
 (resid  18  and name CA) (resid  18  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   8.4
 assi (resid 21 and name C) (resid  22   and name N)
 (resid  22   and name CA) (resid  22   and name C) 1 -120.0 30.0 2

! alpha helix with J =    3.8
 assi (resid 22 and name C)  (resid  23  and name N)
 (resid  23  and name CA) (resid  23  and name C) 1 -60.0 30.0 2

! alpha helix with J =    4.2
 assi (resid 30 and name C)  (resid  31    and name N)
 (resid  31    and name CA) (resid  31    and name C) 1 -60.0 30.0 2

! alpha helix with J =    3.5
 assi (resid 31 and name C)  (resid  32    and name N)
 (resid  32    and name CA) (resid  32    and name C) 1 -60.0 30.0 2

! extended structure or beta sheet with  J =  10.1
 assi (resid 33 and name C) (resid  34  and name N)
 (resid  34  and name CA) (resid  34  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   8.4
 assi (resid 35 and name C) (resid  36  and name N)
 (resid  36  and name CA) (resid  36  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   9.7
 assi (resid 39 and name C) (resid  40  and name N)
 (resid  40  and name CA) (resid  40  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   8.5
 assi (resid 40 and name C) (resid  41  and name N)
 (resid  41  and name CA) (resid  41  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =  10.0
 assi (resid 41 and name C) (resid  42  and name N)
 (resid  42  and name CA) (resid  42  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   9.7
 assi (resid 42 and name C) (resid  43  and name N)
 (resid  43  and name CA) (resid  43  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =  10.4
 assi (resid 43 and name C) (resid  44  and name N)
 (resid  44  and name CA) (resid  44  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =  10.0
 assi (resid 47 and name C) (resid  48  and name N)
 (resid  48  and name CA) (resid  48  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   8.8
 assi (resid 50 and name C) (resid  51  and name N)
 (resid  51  and name CA) (resid  51  and name C) 1 -120.0 30.0 2

! alpha helix with J =    3.1
 assi (resid 51 and name C)  (resid  52  and name N)
 (resid  52  and name CA) (resid  52  and name C) 1 -60.0 30.0 2

! extended structure or beta sheet with  J =   9.7
 assi (resid 53 and name C) (resid  54  and name N)
 (resid  54  and name CA) (resid  54  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   9.4
 assi (resid 54 and name C) (resid  55  and name N)
 (resid  55  and name CA) (resid  55  and name C) 1 -120.0 30.0 2

! alpha helix with J =    4.0
 assi (resid 55 and name C)  (resid  56  and name N)
 (resid  56  and name CA) (resid  56  and name C) 1 -60.0 30.0 2

! alpha helix with J =    3.6
 assi (resid 56 and name C)  (resid  57  and name N)
 (resid  57  and name CA) (resid  57  and name C) 1 -60.0 30.0 2

! extended structure or beta sheet with  J =  10.3
 assi (resid 58 and name C) (resid  59  and name N)
 (resid  59  and name CA) (resid  59  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   9.8
 assi (resid 61 and name C) (resid  62  and name N)
 (resid  62  and name CA) (resid  62  and name C) 1 -120.0 30.0 2

! alpha helix with J =    2.5
 assi (resid 62 and name C)  (resid  63  and name N)
 (resid  63  and name CA) (resid  63  and name C) 1 -60.0 30.0 2

! extended structure or beta sheet with  J =  10.1
 assi (resid 65 and name C) (resid  66  and name N)
 (resid  66  and name CA) (resid  66  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =  10.4
 assi (resid 66 and name C) (resid  67  and name N)
 (resid  67  and name CA) (resid  67  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =   9.7
 assi (resid 67 and name C) (resid  68  and name N)
 (resid  68  and name CA) (resid  68  and name C) 1 -120.0 30.0 2

! extended structure or beta sheet with  J =  10.2
 assi (resid 69 and name C) (resid  70  and name N)
 (resid  70  and name CA) (resid  70  and name C) 1 -120.0 30.0 2



!___________________________________________________
!
! side chain (chi) angle restraints
!___________________________________________________

!chi1's from hacahb and hnhb data 

! leu3 chi1
assi (resid 3 and name N) (resid 3 and name CA)
         (resid 3 and name CB) (resid 3 and name CG) 1.0 -60.0 30.0 2

! phe4 chi1
assi (resid 4 and name N) (resid 4 and name CA)
         (resid 4 and name CB) (resid 4 and name CG) 1.0 -60.0 30.0 2

! lys6 chi1
assi (resid 6 and name N) (resid 6 and name CA)
         (resid 6 and name CB) (resid 6 and name CG) 1.0 60.0 30.0 2

! glu18 chi1
assi (resid 18 and name N) (resid 18 and name CA)
         (resid 18 and name CB) (resid 18 and name CG) 1.0 -60.0 30.0 2

! ser20 chi1
assi (resid 20 and name N) (resid 20 and name CA)
         (resid 20 and name CB) (resid 20 and name OG) 1.0 60.0 30.0 2

! asp21 chi1
assi (resid 21 and name N) (resid 21 and name CA)
         (resid 21 and name CB) (resid 21 and name CG) 1.0 -60.0 30.0 2

! asn25 chi1
assi (resid 25 and name N) (resid 25 and name CA)
         (resid 25 and name CB) (resid 25 and name CG) 1.0 -60.0 30.0 2

! leu26 chi1
assi (resid 26 and name N) (resid 26 and name CA)
         (resid 26 and name CB) (resid 26 and name CG) 1.0 180.0 30.0 2

! lys27 chi1
assi (resid 27 and name N) (resid 27 and name CA)
         (resid 27 and name CB) (resid 27 and name CG) 1.0 -60.0 30.0 2

! lys29 chi1
assi (resid 29 and name N) (resid 29 and name CA)
         (resid 29 and name CB) (resid 29 and name CG) 1.0 -60.0 30.0 2

! gln40 chi1
assi (resid 40 and name N) (resid 40 and name CA)
         (resid 40 and name CB) (resid 40 and name CG) 1.0 -60.0 30.0 2

! leu43 chi1
assi (resid 43 and name N) (resid 43 and name CA)
         (resid 43 and name CB) (resid 43 and name CG) 1.0 -60.0 30.0 2

! leu50 chi1
assi (resid 50 and name N) (resid 50 and name CA)
         (resid 50 and name CB) (resid 50 and name CG) 1.0 -60.0 30.0 2

! glu51 chi1
assi (resid 51 and name N) (resid 51 and name CA)
         (resid 51 and name CB) (resid 51 and name CG) 1.0 -60.0 30.0 2

! leu56 chi1
assi (resid 56 and name N) (resid 56 and name CA)
         (resid 56 and name CB) (resid 56 and name CG) 1.0 -60.0 30.0 2

! asp58 chi1
assi (resid 58 and name N) (resid 58 and name CA)
         (resid 58 and name CB) (resid 58 and name CG) 1.0 -60.0 30.0 2

! tyr59 chi1
assi (resid 59 and name N) (resid 59 and name CA)
         (resid 59 and name CB) (resid 59 and name CG) 1.0 -60.0 30.0 2

! asn60 chi1
assi (resid 60 and name N) (resid 60 and name CA)
         (resid 60 and name CB) (resid 60 and name CG) 1.0 60.0 30.0 2

! gln62 chi1
assi (resid 62 and name N) (resid 62 and name CA)
         (resid 62 and name CB) (resid 62 and name CG) 1.0 -60.0 30.0 2

! ser65 chi1
assi (resid 65 and name N) (resid 65 and name CA)
         (resid 65 and name CB) (resid 65 and name OG) 1.0 -60.0 30.0 2


!chi1's for val's, thr's, and ile's from jcnc and jccoc experiments

! val5 chi1
assi (resid 5 and name N) (resid 5 and name CA)
         (resid 5 and name CB) (resid 5 and name CG1) 1.0 180.0 30.0 2

! thr7 chi1
assi (resid 7 and name N) (resid 7 and name CA)
         (resid 7 and name CB) (resid 7 and name OG1) 1.0 60.0 30.0 2

! thr9 chi1
assi (resid 9 and name N) (resid 9 and name CA)
         (resid 9 and name CB) (resid 9 and name OG1) 1.0 60.0 30.0 2

! thr12 chi1
assi (resid 12 and name N) (resid 12 and name CA)
         (resid 12 and name CB) (resid 12 and name OG1) 1.0 -60.0 30.0 2

! thr14 chi1
assi (resid 14 and name N) (resid 14 and name CA)
         (resid 14 and name CB) (resid 14 and name OG1) 1.0 -60.0 30.0 2

! val15 chi1
assi (resid 15 and name N) (resid 15 and name CA)
         (resid 15 and name CB) (resid 15 and name CG1) 1.0 -60.0 30.0 2

! thr22 chi1
assi (resid 22 and name N) (resid 22 and name CA)
         (resid 22 and name CB) (resid 22 and name OG1) 1.0 60.0 30.0 2

! val23 chi1
assi (resid 23 and name N) (resid 23 and name CA)
         (resid 23 and name CB) (resid 23 and name CG1) 1.0 180.0 30.0 2

! ile30 chi1
assi (resid 30 and name N) (resid 30 and name CA)
         (resid 30 and name CB) (resid 30 and name CG1) 1.0 -60.0 30.0 2

! ile36 chi1
assi (resid 36 and name N) (resid 36 and name CA)
         (resid 36 and name CB) (resid 36 and name CG1) 1.0 -60.0 30.0 2

! ile44 chi1
assi (resid 44 and name N) (resid 44 and name CA)
         (resid 44 and name CB) (resid 44 and name CG1) 1.0 -60.0 30.0 2

! thr55 chi1
assi (resid 55 and name N) (resid 55 and name CA)
         (resid 55 and name CB) (resid 55 and name OG1) 1.0 60.0 30.0 2

! ile67 chi1
assi (resid 67 and name N) (resid 67 and name CA)
         (resid 67 and name CB) (resid 67 and name CG1) 1.0 -60.0 30.0 2


!chi2's of leucines from lrcc experiment

! leu3 chi2
assi (resid 3 and name CA) (resid 3 and name CB)
         (resid 3 and name CG) (resid 3 and name CD1) 1.0 180.0 30.0 2

! leu26 chi2
assi (resid 26 and name CA) (resid 26 and name CB)
         (resid 26 and name CG) (resid 26 and name CD1) 1.0 60.0 30.0 2

! leu43 chi2
assi (resid 43 and name CA) (resid 43 and name CB)
         (resid 43 and name CG) (resid 43 and name CD1) 1.0 180.0 30.0 2

! leu50 chi2
assi (resid 50 and name CA) (resid 50 and name CB)
         (resid 50 and name CG) (resid 50 and name CD1) 1.0 180.0 30.0 2

! leu56 chi2
assi (resid 56 and name CA) (resid 56 and name CB)
         (resid 56 and name CG) (resid 56 and name CD1) 1.0 180.0 30.0 2
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image	mrblock_id	pdb_id	bmrb_id	cing	in_recoord	stage	position	program	type
	2569	1c3t	4663	cing	recoord	1-original	1	XPLOR/CNS	dihedral angle