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
	18951	2e8d	10022	cing	1-original	1	XPLOR/CNS	distance	general distance	simple

!!K3 amyloid fibrils (20% TFE 10 mM HCl) for 4 mol(1)
!!Distance restraints

!Molecular A (1-22)
!Ser20
!Asn21
!Phe22
assign ( resid 3 and name CA ) ( resid 4 and name CD1# ) 4.5 2.0 2.0 !Phe22Ca-Leu23Cd
assign ( resid 3 and name CE1# ) ( resid 5 and name CA ) 3.5 1.0 1.0 !Phe22Ce-Asn24Ca
assign ( resid 3 and name CZ ) ( resid 5 and name CA ) 3.5 1.0 1.0 !Phe22Cz-Asn24Ca
assign ( resid 3 and name CD2# ) ( resid 20 and name CG ) 4.5 2.0 2.0 !Phe22Cd-Leu39Cr
!Leu23
!Asn24
assign ( resid 5 and name CB ) ( resid 18 and name CG1# ) 4.5 2.0 2.0 !Asn24Cb-Val37Cr
!Cys25
!Tyr26
assign ( resid 7 and name CG ) ( resid 7 and name C ) 3.5 1.0 1.0 !Tyr26Cd-Tyr26Co
assign ( resid 7 and name CD2# ) ( resid 8 and name CA ) 4.0 1.5 1.5 !Tyr26Ce-Val27Ca
!Val27
!Ser28
!assign ( resid 9 and name CB ) ( resid 11 and name CA ) 3.5 1.0 1.0 !Ser28Cb-Phe30Ca
!Gly29
!Phe30
assign ( resid 11 and name CE2# ) ( resid 16 and name CG1# ) 4.0 1.5 1.5 !Phe30Ce-Ile35Cg
!His31
!Pro32
!Ser33
!Asp34
!Ile35
!Glu36
assign ( resid 17 and name CA ) ( resid 18 and name CG2# ) 4.0 1.5 1.5 !Glu36Ca-Val37Cg
!Val37
assign ( resid 18 and name CA ) ( resid 17 and name CG ) 4.0 1.5 1.5 !Val37Ca-Glu36Cg
assign ( resid 18 and name CG1# ) ( resid 19 and name CA ) 3.5 1.0 1.0 !Val37Cg-Asp38Ca
!Asp38
assign ( resid 19 and name CA ) ( resid 20 and name CD1# ) 4.5 2.0 2.0 !Asp38Ca-Leu39Cd
!Leu39
!Leu40
!Lys41

!Molecular B (23-44)
!Ser20
!Asn21
!Phe22
assign ( resid 25 and name CA ) ( resid 26 and name CD1# ) 4.5 2.0 2.0 !Phe22Ca-Leu23Cd
assign ( resid 25 and name CE1# ) ( resid 27 and name CA ) 3.5 1.0 1.0 !Phe22Ce-Asn24Ca
assign ( resid 25 and name CZ ) ( resid 27 and name CA ) 3.5 1.0 1.0 !Phe22Cz-Asn24Ca
assign ( resid 25 and name CD2# ) ( resid 42 and name CG ) 4.5 2.0 2.0 !Phe22Cd-Leu39Cr
!Leu23
!Asn24
assign ( resid 27 and name CB ) ( resid 40 and name CG1# ) 4.5 2.0 2.0 !Asn24Cb-Val37Cr
!Cys25
!Tyr26
assign ( resid 29 and name CG ) ( resid 29 and name C ) 3.5 1.0 1.0 !Tyr26Cd-Tyr26Co
assign ( resid 29 and name CD2# ) ( resid 30 and name CA ) 4.0 1.5 1.5 !Tyr26Ce-Val27Ca
!Val27
!Ser28
!assign ( resid 31 and name CB ) ( resid 33 and name CA ) 3.5 1.0 1.0 !Ser28Cb-Phe30Ca
!Gly29
!Phe30
assign ( resid 33 and name CE2# ) ( resid 38 and name CG1# ) 4.0 1.5 1.5 !Phe30Ce-Ile35Cg
!His31
!Pro32
!Ser33
!Asp34
!Ile35
!Glu36
assign ( resid 39 and name CA ) ( resid 40 and name CG2# ) 4.0 1.5 1.5 !Glu36Ca-Val37Cg
!Val37
assign ( resid 40 and name CA ) ( resid 39 and name CG ) 4.0 1.5 1.5 !Val37Ca-Glu36Cg
assign ( resid 40 and name CG1# ) ( resid 41 and name CA ) 3.5 1.0 1.0 !Val37Cg-Asp38Ca
!Asp38
assign ( resid 41 and name CA ) ( resid 42 and name CD1# ) 4.5 2.0 2.0 !Asp38Ca-Leu39Cd
!Leu39
!Leu40
!Lys41

!Molecular C (45-66)
!Ser20
!Asn21
!Phe22
assign ( resid 47 and name CA ) ( resid 48 and name CD1# ) 4.5 2.0 2.0 !Phe22Ca-Leu23Cd
assign ( resid 47 and name CE1# ) ( resid 49 and name CA ) 3.5 1.0 1.0 !Phe22Ce-Asn24Ca
assign ( resid 47 and name CZ ) ( resid 49 and name CA ) 3.5 1.0 1.0 !Phe22Cz-Asn24Ca
assign ( resid 47 and name CD2# ) ( resid 64 and name CG ) 4.5 2.0 2.0 !Phe22Cd-Leu39Cr
!Leu23
!Asn24
assign ( resid 49 and name CB ) ( resid 62 and name CG1# ) 4.5 2.0 2.0 !Asn24Cb-Val37Cr
!Cys25
!Tyr26
assign ( resid 51 and name CG ) ( resid 51 and name C ) 3.5 1.0 1.0 !Tyr26Ce-Val27Co
assign ( resid 51 and name CD2# ) ( resid 52 and name CA ) 4.0 1.5 1.5 !Tyr26Ce-Val27Ca
!Val27
!Ser28
!assign ( resid 53 and name CB ) ( resid 55 and name CA ) 3.5 1.0 1.0 !Ser28Cb-Phe30Ca
!Gly29
!Phe30
assign ( resid 55 and name CE2# ) ( resid 60 and name CG1# ) 4.0 1.5 1.5 !Phe30Ce-Ile35Cg
!His31
!Pro32
!Ser33
!Asp34
!Ile35
!Glu36
assign ( resid 61 and name CA ) ( resid 62 and name CG2# ) 4.0 1.5 1.5 !Glu36Ca-Val37Cg
!Val37
assign ( resid 62 and name CA ) ( resid 61 and name CG ) 4.0 1.5 1.5 !Val37Ca-Glu36Cg
assign ( resid 62 and name CG1# ) ( resid 63 and name CA ) 3.5 1.0 1.0 !Val37Cg-Asp38Ca
!Asp38
assign ( resid 63 and name CA ) ( resid 64 and name CD1# ) 4.5 2.0 2.0 !Asp38Ca-Leu39Cd
!Leu39
!Leu40
!Lys41

!Molecular D (67-88)
!Ser20
!Asn21
!Phe22
assign ( resid 69 and name CA ) ( resid 70 and name CD1# ) 4.5 2.0 2.0 !Phe22Ca-Leu23Cd
assign ( resid 69 and name CE1# ) ( resid 71 and name CA ) 3.5 1.0 1.0 !Phe22Ca-Asn24Ca
assign ( resid 69 and name CZ ) ( resid 71 and name CA ) 3.5 1.0 1.0 !Phe22Cz-Asn24Ca
assign ( resid 69 and name CD2# ) ( resid 86 and name CG ) 4.5 2.0 2.0 !Phe22Cd-Leu39Cr
!Leu23
!Asn24
assign ( resid 71 and name CB ) ( resid 84 and name CG1# ) 4.5 2.0 2.0 !Asn24Cb-Val37Cr
!Cys25
!Tyr26
assign ( resid 73 and name CG ) ( resid 71 and name C ) 3.5 1.0 1.0 !Tyr26Ce-Tyr26Co
assign ( resid 73 and name CD2# ) ( resid 74 and name CA ) 4.0 1.5 1.5 !Tyr26Ce-Val27Ca
!Val27
!Ser28
!assign ( resid 75 and name CB ) ( resid 77 and name CA ) 3.5 1.0 1.0 !Ser28Cb-Phe30Ca
!Gly29
!Phe30
assign ( resid 77 and name CE2# ) ( resid 82 and name CG1# ) 4.0 1.5 1.5 !Phe30Ce-Ile35Cg
!His31
!Pro32
!Ser33
!Asp34
!Ile35
!Glu36
assign ( resid 83 and name CA ) ( resid 84 and name CG2# ) 4.0 1.5 1.5 !Glu36Ca-Val37Cg
!Val37
assign ( resid 84 and name CA ) ( resid 83 and name CG ) 4.0 1.5 1.5 !Val37Ca-Glu36Cg
assign ( resid 84 and name CG1# ) ( resid 85 and name CA ) 3.5 1.0 1.0 !Val37Cg-Asp38Ca
!Asp38
assign ( resid 85 and name CA ) ( resid 86 and name CD1# ) 4.5 2.0 2.0 !Asp38Ca-Leu39Cd
!Leu39
!Leu40
!Lys41

!!Inter-molecular (Mol A-Mol B)

!!Sidechain

assign ( resid 3 and name CZ ) ( resid 42 and name CD1# ) 2.5 0.5 0.5 !Phe22Cz-Leu39Cd
assign ( resid 3 and name CZ ) ( resid 42 and name CG ) 3.5 1.0 1.0 !Phe22Cz-Leu39Cg
assign ( resid 3 and name CE2# ) ( resid 42 and name CG )  3.5 1.0 1.0 !Phe22Ce-Leu39Cg
assign ( resid 3 and name CE1# ) ( resid 40 and name CG1# ) 4.0 1.5 1.5 !Phe22Ce-Val37Cg
assign ( resid 7 and name CE1# ) ( resid 33 and name CE1# ) 3.5 1.0 1.0 !Tyr26Ce-Phe30Ce
assign ( resid 7 and name CZ ) ( resid 33 and name CZ ) 3.5 1.0 1.0 !Tyr26Cz-Phe30Cz
assign ( resid 11 and name CE2# ) ( resid 36 and name CB ) 3.5 1.0 1.0 !Phe30Ce-Ser33Cb

!!Hydrogen Bond

assign ( resid 3 and name HN ) ( resid 24 and name O ) 1.8 0.5 0.5 !Phe22HN-Asn21CO
assign ( resid 5 and name HN ) ( resid 26 and name O ) 1.8 0.5 0.5 !Asn24HN-Leu23CO
assign ( resid 7 and name HN ) ( resid 28 and name O ) 1.8 0.5 0.5 !Tyr26HN-Cys25CO
assign ( resid 9 and name HN ) ( resid 30 and name O ) 1.8 0.5 0.5 !Ser28HN-Val27CO
assign ( resid 26 and name HN ) ( resid 3 and name O ) 1.8 0.5 0.5 !Phe22CO-Leu23NH
assign ( resid 28 and name HN ) ( resid 5 and name O ) 1.8 0.5 0.5 !Asn24CO-Cys25NH
assign ( resid 30 and name HN ) ( resid 7 and name O ) 1.8 0.5 0.5 !Tyr26CO-Val27NH

assign ( resid 16 and name HN ) ( resid 37 and name O ) 1.8 0.5 0.5 !Ile35HN-Asp34CO
assign ( resid 18 and name HN ) ( resid 39 and name O ) 1.8 0.5 0.5 !Val37HN-Glu36CO
assign ( resid 20 and name HN ) ( resid 41 and name O ) 1.8 0.5 0.5 !Leu39HN-Asp38CO
assign ( resid 37 and name HN ) ( resid 14 and name O ) 1.8 0.5 0.5 !Ser33CO-Asn34NH
assign ( resid 39 and name HN ) ( resid 16 and name O ) 1.8 0.5 0.5 !Ile35CO-Glu36NH
assign ( resid 41 and name HN ) ( resid 18 and name O ) 1.8 0.5 0.5 !Val37CO-Asn38NH
assign ( resid 43 and name HN ) ( resid 20 and name O ) 1.8 0.5 0.5 !Leu39CO-Leu40NH

!!Inter-molecular (Mol B-Mol C)

!!Sidechain

assign ( resid 25 and name CZ ) ( resid 64 and name CD1# ) 2.5 0.5 0.5 !Phe22Cz-Leu39Cd
assign ( resid 25 and name CZ ) ( resid 64 and name CG ) 3.5 1.0 1.0 !Phe22Cz-Leu39Cg
assign ( resid 25 and name CE2# ) ( resid 64 and name CG )  3.5 1.0 1.0 !Phe22Ce-Leu39Cg
assign ( resid 25 and name CE1# ) ( resid 62 and name CG1# ) 4.0 1.5 1.5 !Phe22Ce-Val37Cg
assign ( resid 29 and name CE1# ) ( resid 55 and name CE1# ) 3.5 1.0 1.0 !Tyr26Ce-Phe30Ce
assign ( resid 29 and name CZ ) ( resid 55 and name CZ ) 3.5 1.0 1.0 !Tyr26Cz-Phe30Cz
assign ( resid 33 and name CE2# ) ( resid 58 and name CB ) 3.5 1.0 1.0 !Phe30Ce-Ser33Cb

!!Hydrogen Bond

assign ( resid 25 and name HN ) ( resid 46 and name O ) 1.8 0.5 0.5 !Phe22HN-Asn21CO
assign ( resid 27 and name HN ) ( resid 48 and name O ) 1.8 0.5 0.5 !Asn24HN-Leu23CO
assign ( resid 29 and name HN ) ( resid 50 and name O ) 1.8 0.5 0.5 !Tyr26HN-Cys25CO
assign ( resid 31 and name HN ) ( resid 52 and name O ) 1.8 0.5 0.5 !Ser28HN-Val27CO
assign ( resid 48 and name HN ) ( resid 25 and name O ) 1.8 0.5 0.5 !Phe22CO-Leu23NH
assign ( resid 50 and name HN ) ( resid 27 and name O ) 1.8 0.5 0.5 !Asn24CO-Cys25NH
assign ( resid 52 and name HN ) ( resid 29 and name O ) 1.8 0.5 0.5 !Tyr26CO-Val27NH

assign ( resid 38 and name HN ) ( resid 59 and name O ) 1.8 0.5 0.5 !Ile35HN-Asp34CO
assign ( resid 40 and name HN ) ( resid 61 and name O ) 1.8 0.5 0.5 !Val37HN-Glu36CO
assign ( resid 42 and name HN ) ( resid 63 and name O ) 1.8 0.5 0.5 !Leu39HN-Asp38CO
assign ( resid 59 and name HN ) ( resid 36 and name O ) 1.8 0.5 0.5 !Ser33CO-Asn34NH
assign ( resid 61 and name HN ) ( resid 38 and name O ) 1.8 0.5 0.5 !Ile35CO-Glu36NH
assign ( resid 63 and name HN ) ( resid 40 and name O ) 1.8 0.5 0.5 !Val37CO-Asn38NH
assign ( resid 65 and name HN ) ( resid 42 and name O ) 1.8 0.5 0.5 !Leu39CO-Leu40NH

!!Inter-molecular (Mol C-Mol D)

!!Sidechain

assign ( resid 47 and name CZ ) ( resid 86 and name CD1# ) 2.5 0.5 0.5 !Phe22Cz-Leu39Cd
assign ( resid 47 and name CZ ) ( resid 86 and name CG ) 3.5 1.0 1.0 !Phe22Cz-Leu39Cg
assign ( resid 47 and name CE2# ) ( resid 86 and name CG )  3.5 1.0 1.0 !Phe22Ce-Leu39Cg
assign ( resid 47 and name CE1# ) ( resid 84 and name CG1# ) 4.0 1.5 1.5 !Phe22Ce-Val37Cg
assign ( resid 51 and name CE1# ) ( resid 77 and name CE1# ) 3.5 1.0 1.0 !Tyr26Ce-Phe30Ce
assign ( resid 51 and name CZ ) ( resid 77 and name CZ ) 3.5 1.0 1.0 !Tyr26Cz-Phe30Cz
assign ( resid 55 and name CE2# ) ( resid 80 and name CB ) 3.5 1.0 1.0 !Phe30Ce-Ser33Cb


!!Hydrogen Bond

assign ( resid 47 and name HN ) ( resid 68 and name O ) 1.8 0.5 0.5 !Phe22HN-Asn21CO
assign ( resid 49 and name HN ) ( resid 70 and name O ) 1.8 0.5 0.5 !Asn24HN-Leu23CO
assign ( resid 51 and name HN ) ( resid 72 and name O ) 1.8 0.5 0.5 !Tyr26HN-Cys25CO
assign ( resid 53 and name HN ) ( resid 74 and name O ) 1.8 0.5 0.5 !Ser28HN-Val27CO
assign ( resid 70 and name HN ) ( resid 47 and name O ) 1.8 0.5 0.5 !Phe22CO-Leu23NH
assign ( resid 72 and name HN ) ( resid 49 and name O ) 1.8 0.5 0.5 !Asn24CO-Cys25NH
assign ( resid 74 and name HN ) ( resid 51 and name O ) 1.8 0.5 0.5 !Tyr26CO-Val27NH

assign ( resid 60 and name HN ) ( resid 81 and name O ) 1.8 0.5 0.5 !Ile35HN-Asp34CO
assign ( resid 62 and name HN ) ( resid 83 and name O ) 1.8 0.5 0.5 !Val37HN-Glu36CO
assign ( resid 64 and name HN ) ( resid 85 and name O ) 1.8 0.5 0.5 !Leu39HN-Asp38CO
assign ( resid 81 and name HN ) ( resid 58 and name O ) 1.8 0.5 0.5 !Ser33CO-Asn34NH
assign ( resid 83 and name HN ) ( resid 60 and name O ) 1.8 0.5 0.5 !Ile35CO-Glu36NH
assign ( resid 85 and name HN ) ( resid 62 and name O ) 1.8 0.5 0.5 !Val37CO-Asn38NH
assign ( resid 87 and name HN ) ( resid 64 and name O ) 1.8 0.5 0.5 !Leu39CO-Leu40NH

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