BMRB Entry 18101

Name: 1H,15N and 13C backbone and side chain chemical shifts of Human Halo S100A1
Published: 2012-02-10

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18101

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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 and side chain chemical shifts of Human Halo S100A1

Deposition date:

2011-11-23

Original release date:

2012-02-10

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:
S100A1, polymer, 94 residues, 10545.8 Da.
CA, non-polymer, 40.078 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):
S100A1: MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKELLQT ELSGFLDAQKDVDAVDKVMK ELDENGDGEVDFQEYVVLVA ALTVACNNFFWENS

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	371
15N chemical shifts	90
1H chemical shifts	575

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100A1	1
2	Calcium ion	2

Entities:

Entity 1, S100A1 94 residues - 10545.8 Da.

1

MET

GLY

SER

GLU

LEU

GLU

THR

ALA

MET

GLU

2

THR

LEU

ILE

ASN

VAL

PHE

HIS

ALA

HIS

SER

3

GLY

LYS

GLU

GLY

ASP

LYS

TYR

LYS

LEU

SER

4

LYS

GLU

LEU

LYS

GLU

LEU

GLN

THR

5

GLU

LEU

SER

GLY

PHE

LEU

ASP

ALA

GLN

LYS

6

ASP

VAL

ASP

ALA

VAL

ASP

LYS

VAL

MET

LYS

7

GLU

LEU

ASP

GLU

ASN

GLY

ASP

GLY

GLU

VAL

8

ASP

PHE

GLN

GLU

TYR

VAL

LEU

VAL

ALA

9

ALA

LEU

THR

VAL

ALA

CYS

ASN

PHE

10

TRP

GLU

ASN

SER

Entity 2, Calcium ion - Ca - 40.078 Da.

1

CA

Samples:

sample_1: S100A1, [U-100% 13C; U-100% 15N], 1.5 mM; TRIS 20 mM; sodium chloride 15 mM; Calcium chloride 20 mM; DTT 20 mM; sodium azide 0.01%

sample_conditions_1: ionic strength: 0.015 M; pH: 7.2; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C 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 HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HCACO	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1

Software:

VNMR, Varian - collection, processing

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

NMR spectrometers:

Varian INOVA 700 MHz

BMRB	16360 17857 18087 18088 18089 18230 18231 18545
PDB	2JPT 2L0P 2LHL 2LLS 2LLT 2LLU 2LP2 2LP3 2LUX 2M3W
DBJ	BAE90380 BAG35086 BAG70130 BAG70260
EMBL	CAA41107 CAH90674
GB	AAH14392 AAI41992 AAI48020 AAP35584 AAP36328
PRF	2003367A
REF	NP_001092512 NP_001127319 NP_001270255 NP_006262 XP_001111015
SP	P02639 P23297 Q5RC36
TPG	DAA31796
AlphaFold	P02639 P23297 Q5RC36