BMRB Entry 18854

Name: 1H,15N and 13C backbone chemical shifts of Human Halo S100A6 C3S
Published: 2014-02-14

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18854

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

1H,15N and 13C backbone chemical shifts of Human Halo S100A6 C3S

Deposition date:

2012-11-23

Original release date:

2014-02-14

Authors:

Gupta, Arun; Yu, Chin

Citation:

Citation: Gupta, Arun; Mohan, Sepuru; Chin, Yu. "1H, 13C and 15N backbone and side chain resonance assignments of human halo S100A1." Biomol. NMR Assignments 6, 213-215 (2012).
PubMed: 22311340

Assembly members:

Assembly members:
Human_S100A6_C3S, polymer, 90 residues, 10163.8 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET(20b)+

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Human_S100A6_C3S: MASPLDQAIGLLVAIFHKYS GREGDKHTLSKKELKELIQK ELTIGSKLQDAEIARLMEDL DRNKDQEVNFQEYVTFLGAL ALIYNEALKG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	194
15N chemical shifts	83
1H chemical shifts	83

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Human S100A6 C3S	1

Entities:

Entity 1, Human S100A6 C3S 90 residues - 10163.8 Da.

1	MET	ALA	SER	PRO	LEU	ASP	GLN	ALA	ILE	GLY
2	LEU	LEU	VAL	ALA	ILE	PHE	HIS	LYS	TYR	SER
3	GLY	ARG	GLU	GLY	ASP	LYS	HIS	THR	LEU	SER
4	LYS	LYS	GLU	LEU	LYS	GLU	LEU	ILE	GLN	LYS
5	GLU	LEU	THR	ILE	GLY	SER	LYS	LEU	GLN	ASP
6	ALA	GLU	ILE	ALA	ARG	LEU	MET	GLU	ASP	LEU
7	ASP	ARG	ASN	LYS	ASP	GLN	GLU	VAL	ASN	PHE
8	GLN	GLU	TYR	VAL	THR	PHE	LEU	GLY	ALA	LEU
9	ALA	LEU	ILE	TYR	ASN	GLU	ALA	LEU	LYS	GLY

Samples:

sample_1: Human S100A6 C3S, [U-100% 13C; U-100% 15N], 1 – 1.5 mM; TRIS 20 mM; Calcium chloride 10 mM; sodium azide 0.01%; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0 M; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HCACO	sample_1	isotropic	sample_conditions_1

Software:

VNMRJ v2.3, Varian - collection, processing

SPARKY, Goddard - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

Varian INOVA 700 MHz

BMRB	18868
PDB	1K8U 1K96 1K9K 1K9P 2M1K
DBJ	BAG35024 BAG74211
GB	AAA35886 AAA51905 AAA51906 AAH01431 AAH09017
REF	NP_001248728 NP_055439 XP_002760026 XP_002810202 XP_003259360
SP	P06703
AlphaFold	P06703

1	MET	ALA	SER	PRO	LEU	ASP	GLN	ALA	ILE	GLY
2	LEU	LEU	VAL	ALA	ILE	PHE	HIS	LYS	TYR	SER
3	GLY	ARG	GLU	GLY	ASP	LYS	HIS	THR	LEU	SER
4	LYS	LYS	GLU	LEU	LYS	GLU	LEU	ILE	GLN	LYS
5	GLU	LEU	THR	ILE	GLY	SER	LYS	LEU	GLN	ASP
6	ALA	GLU	ILE	ALA	ARG	LEU	MET	GLU	ASP	LEU
7	ASP	ARG	ASN	LYS	ASP	GLN	GLU	VAL	ASN	PHE
8	GLN	GLU	TYR	VAL	THR	PHE	LEU	GLY	ALA	LEU
9	ALA	LEU	ILE	TYR	ASN	GLU	ALA	LEU	LYS	GLY

1	MET	ALA	SER	PRO	LEU	ASP	GLN	ALA	ILE	GLY
2	LEU	LEU	VAL	ALA	ILE	PHE	HIS	LYS	TYR	SER
3	GLY	ARG	GLU	GLY	ASP	LYS	HIS	THR	LEU	SER
4	LYS	LYS	GLU	LEU	LYS	GLU	LEU	ILE	GLN	LYS
5	GLU	LEU	THR	ILE	GLY	SER	LYS	LEU	GLN	ASP
6	ALA	GLU	ILE	ALA	ARG	LEU	MET	GLU	ASP	LEU
7	ASP	ARG	ASN	LYS	ASP	GLN	GLU	VAL	ASN	PHE
8	GLN	GLU	TYR	VAL	THR	PHE	LEU	GLY	ALA	LEU
9	ALA	LEU	ILE	TYR	ASN	GLU	ALA	LEU	LYS	GLY