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Found 1 Document (1.118 seconds)

BMRB: 18877

2M29

1H,13C,15N chemical shift assignment of Ca2+_bound CaBP4

Authors

Ames, J.B.

Assembly

CaBP4 polypeptide

Entity

1. CaBP4 polypeptide (polymer, Thiol state: unknown), 271 monomers, 30267.40 Da Detail

MATEHNVQLV PGSQKIPKGV VSPRSAAEGP ALTRRRSKKE SWHPGSQKAS SGDQSSSQGS EASGSSKHPP RTKVGQEEPS SAPARPASHR HSHRHRSDPQ QDAAQRTYGP LLNRMFGKDR ELGPEELEEL QAAFEEFDTD QDGYIGYREL GDCMRTLGYM PTEMELLEVS QHVKMRMGGF VDFEEFVELI SPKLREETAH MLGVRELRIA FREFDKDRDG RITVAELRQA APALLGEPLE GTELDEMLRE MDLNGDGTID FDEFVMMLST G

Formula weight

30267.4 Da

Source organism

Mus musculus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 69.0 %, Completeness: 51.8 %, Completeness (bb): 66.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	51.8 % (1591 of 3071)	47.7 % (771 of 1618)	54.1 % (640 of 1182)	66.4 % (180 of 271)
Backbone	66.6 % (1060 of 1592)	65.9 % (362 of 549)	66.2 % (522 of 789)	69.3 % (176 of 254)
Sidechain	40.6 % (700 of 1726)	38.3 % (409 of 1069)	44.8 % (287 of 640)	23.5 % (4 of 17)
Aromatic	23.9 % (43 of 180)	41.1 % (37 of 90)	5.6 % (5 of 89)	100.0 % (1 of 1)
Methyl	69.5 % (157 of 226)	70.8 % (80 of 113)	68.1 % (77 of 113)

1. CaBP4

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4(reside 100-271aa)

#	Name	Isotope labeling	Type	Concentration
1	CaBP4	[U-13C; U-15N; U-2H]		0.5 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4(residue 100-271aa)

#	Name	Isotope labeling	Type	Concentration
2	CaBP4	[U-15N]		0.5 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4 (resid 100-271aa)

#	Name	Isotope labeling	Type	Concentration
3	CaBP4	[U-13C; U-15N]		0.5 mM

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4 (resid 100-271aa)

#	Name	Isotope labeling	Type	Concentration
4	CaBP4	natural abundance		0.5 mM

Sample #5

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4(reside 100-271aa)

#	Name	Isotope labeling	Type	Concentration
5	CaBP4	[U-10% 13C; U-99% 15N]		0.5 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.03 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.03 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.27 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 2M29, Strand ID: A Detail

Release date

2014-02-13

Citation

¹H, ¹⁵N, and ¹³C chemical shift assignments of murine calcium-binding protein 4
Park, S., Li, C., Ames, J.B.
Biomol. NMR Assign. (2014), 8, 361-364, PubMed 23925854 , DOI 10.1007/s12104-013-9517-z , Abstract

Related entities 1. CaBP4 polypeptide, : 2 : 4 entities Detail

Interaction partners 1. CaBP4 polypeptide, : 2 interactors Detail

More details for 2 interactors identified by 1 citations

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4(residue 100-271aa)

#	Name	Isotope labeling	Type	Concentration
2	CaBP4	[U-15N]		0.5 mM

2 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4 (resid 100-271aa)

#	Name	Isotope labeling	Type	Concentration
3	CaBP4	[U-13C; U-15N]		0.5 mM

3 3D HN(CA)CO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4 (resid 100-271aa)

#	Name	Isotope labeling	Type	Concentration
3	CaBP4	[U-13C; U-15N]		0.5 mM

4 Trosy HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4(reside 100-271aa)

#	Name	Isotope labeling	Type	Concentration
1	CaBP4	[U-13C; U-15N; U-2H]		0.5 mM

5 Trosy HN(CO)CACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4(reside 100-271aa)

#	Name	Isotope labeling	Type	Concentration
1	CaBP4	[U-13C; U-15N; U-2H]		0.5 mM

6 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4 (resid 100-271aa)

#	Name	Isotope labeling	Type	Concentration
3	CaBP4	[U-13C; U-15N]		0.5 mM

7 2D 1H-1H COSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4 (resid 100-271aa)

#	Name	Isotope labeling	Type	Concentration
4	CaBP4	natural abundance		0.5 mM

8 2D 1H-1H NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4 (resid 100-271aa)

#	Name	Isotope labeling	Type	Concentration
4	CaBP4	natural abundance		0.5 mM

9 13C CT-HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.4, Details CaBP4(reside 100-271aa)

#	Name	Isotope labeling	Type	Concentration
5	CaBP4	[U-10% 13C; U-99% 15N]		0.5 mM

NMR combined restraints 2 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts	combined_18877_2m29.nef
Input source #2: Coordindates	2m29.cif
Diamagnetism of the molecular assembly	False (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Error

Disulfide bonds

None

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

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:38:ASP:OD1	2:1:CA:CA	unknown	unknown	n/a
1:40:ASP:OD1	2:1:CA:CA	unknown	unknown	n/a
1:42:ASP:OD1	2:1:CA:CA	unknown	unknown	n/a
1:44:TYR:O	2:1:CA:CA	unknown	unknown	n/a
1:42:ASP:OD2	2:1:CA:CA	unknown	unknown	n/a
1:40:ASP:OD2	2:1:CA:CA	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	CA	CALCIUM ION	None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

-------110-------120-------130-------140-------150-------160-------170-------180-------190-------200
QDAAQRTYGPLLNRMFGKDRELGPEELEELQAAFEEFDTDQDGYIGYRELGDCMRTLGYMPTEMELLEVSQHVKMRMGGFVDFEEFVELISPKLREETAH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QDAAQRTYGPLLNRMFGKDRELGPEELEELQAAFEEFDTDQDGYIGYRELGDCMRTLGYMPTEMELLEVSQHVKMRMGGFVDFEEFVELISPKLREETAH
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------210-------220-------230-------240-------250-------260-------270-
MLGVRELRIAFREFDKDRDGRITVAELRQAAPALLGEPLEGTELDEMLREMDLNGDGTIDFDEFVMMLSTG
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MLGVRELRIAFREFDKDRDGRITVAELRQAAPALLGEPLEGTELDEMLREMDLNGDGTIDFDEFVMMLSTG
-------110-------120-------130-------140-------150-------160-------170-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	171	0	0	100.0

Content subtype: combined_18877_2m29.nef

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	6		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1322		94.7 (chain: A, length: 171)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 171, Sequence coverage: 94.7%
- Total number of assignments
  - ¹H chemical shifts: 621
  - ¹³C chemical shifts: 542
  - ¹⁵N chemical shifts: 159
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1036	621	59.9
¹³C chemical shifts	773	542	70.1
¹⁵N chemical shifts	187	159	85.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	352	315	89.5
¹³C chemical shifts	342	312	91.2
¹⁵N chemical shifts	165	156	94.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	684	306	44.7
¹³C chemical shifts	431	230	53.4
¹⁵N chemical shifts	22	3	13.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	96	70	72.9
¹³C chemical shifts	96	69	71.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	70	31	44.3
¹³C chemical shifts	70	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

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Found 1 Document (1.118 seconds)

BMRB: 18877

Sample #1

Sample #2

Sample #3

Sample #4

Sample #5

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. CaBP4 polypeptide, : 2 : 4 entities Detail

Interaction partners 1. CaBP4 polypeptide, : 2 interactors Detail

Experiments performed 9 experiments Detail

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NMR combined restraints 2 contents Detail