BMRBj - BMREntryMaster

Found 1 Document (0.735 seconds)

BMRB: 17700

8KGZ

13C, 15N Chemical shifts of E. coli thioredoxin using solid-state nmr spectroscopy

Authors

Paramasivam, S.

Assembly

TRX Intact

Entity

1. TRX Intact (polymer, Thiol state: not available), 108 monomers, 11675.28 Da Detail

SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK EFLDANLA

Formula weight

11675.28 Da

Source organism

Escherichia coli

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 92.2 %, Completeness (bb): 98.1 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	92.2 % (554 of 601)	92.6 % (453 of 489)	90.2 % (101 of 112)
Backbone	98.1 % (410 of 418)	98.1 % (309 of 315)	98.1 % (101 of 103)
Sidechain	85.8 % (242 of 282)	88.6 % (242 of 273)	0.0 % (0 of 9)
Aromatic	28.6 % (12 of 42)	30.0 % (12 of 40)	0.0 % (0 of 2)
Methyl	95.8 % (69 of 72)	95.8 % (69 of 72)

1. TRX intact

SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK EFLDANLA

Show sample condition

Sample

Solvent system water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	TRX Intact	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	H2O	natural abundance		100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: 0.4 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: 0.4 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
¹⁵N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

Referencing offset: 0.66 ppm, Outliers: 1 Detail

Release date

2011-07-14

Citation

Resonance assignments and secondary structure analysis of E. coli thioredoxin by magic angle spinning solid-state NMR spectroscopy
Marulanda, D., Tasayco, M., Cataldi, M., Arriaran, V., Polenova, T.
J. Phys. Chem. B (2005), 109, 18135-18145, PubMed 16853329 , DOI 10.1021/jp052774d , Abstract

Related entities 1. TRX Intact, : 1 : 38 : 11 : 29 : 199 entities Detail

Interaction partners 1. TRX Intact, : 23 interactors Detail

More details for 23 interactors identified by 5 citations

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr17700_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr17700_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	593		99.1 (chain: 1, length: 108)
1	Chemical shift references	chemical_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: 1, Chain length: 108, Sequence coverage: 99.1%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
SDKIIHLTDDSFDTDVLKADGAILVDFWAEWCGPCKMIAPILDEIADEYQGKLTVAKLNIDQNPGTAPKYGIRGIPTLLLFKNGEVAATKVGALSKGQLK
|||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SDKIIHLTDDSFDTDVLKADGAILVDFW.EWCGPCKMIAPILDEIADEYQGKLTVAKLNIDQNPGTAPKYGIRGIPTLLLFKNGEVAATKVGALSKGQLK

--------
EFLDANLA
||||||||
EFLDANLA

Total number of assignments
- ¹³C chemical shifts: 487
- ¹⁵N chemical shifts: 106

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
2	ASP	CG	178.6
6	HIS	CG	132.2
9	ASP	CG	186.5
12	PHE	CG	139.1
13	ASP	CG	179.3
15	ASP	CG	177.9
20	ASP	CG	179.8
26	ASP	CG	183.5
27	PHE	CG	139.7
28	TRP	CG	109.6
28	TRP	CD2	126.9
30	GLU	CD	181.9
31	TRP	CG	108.2
31	TRP	CD2	130.5
31	TRP	CE2	136.6
34	PRO	N	136.5
40	PRO	N	132.3
43	ASP	CG	183.8
44	GLU	CD	181.4
47	ASP	CG	179.2
48	GLU	CD	181.0
50	GLN	CD	183.1
59	ASN	CG	176.9
61	ASP	CG	179.5
62	GLN	CD	181.1
63	ASN	CG	178.1
64	PRO	N	128.4
68	PRO	N	133.5
70	TYR	CG	131.5
73	ARG	CZ	158.3
76	PRO	N	130.9
81	PHE	CG	140.1
83	ASN	CG	176.5
85	GLU	CD	181.9
98	GLN	CD	179.2
101	GLU	CD	182.1
102	PHE	CG	137.7
104	ASP	CG	180.8
106	ASN	CG	176.0

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	489	453	92.6
¹⁵N chemical shifts	113	101	89.4

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	216	212	98.1
¹⁵N chemical shifts	103	101	98.1

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	273	241	88.3
¹⁵N chemical shifts	10	0	0.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	73	70	95.9

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	40	12	30.0
¹⁵N chemical shifts	2	0	0.0

Redox state of CYS
Peptide bond of PRO
Tautomeric state of HIS
Rotameric state of ILE , LEU, and VAL
Histogram of normalized assigned chemical shifts
Random coil index and derived parameters (S² and NMR RMSD)
- Chain_ID: 1

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Found 1 Document (0.735 seconds)

BMRB: 17700

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. TRX Intact, : 1 : 38 : 11 : 29 : 199 entities Detail

Interaction partners 1. TRX Intact, : 23 interactors Detail

Experiments performed 5 experiments Detail

Instrument

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Instrument

Sample

Instrument

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Chemical shift validation 3 contents Detail