BMRB Entry 51462

Name: Backbone 1H, 13C and 15N chemical shift assignments of cysteine mutated ubiquitin site-specifically modifed with propargyl acrylate (UbK33C-PA)
Published: 2023-07-27

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51462

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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: Backbone 1H, 13C and 15N chemical shift assignments of cysteine mutated ubiquitin site-specifically modifed with propargyl acrylate (UbK33C-PA) PubMed: 37557171

Deposition date: 2022-05-21 Original release date: 2023-07-27

Authors: Schneider, Tobias; Sawade, Kevin; Berner, Frederic; Peter, Christine; Kovermann, Michael

Citation: Schneider, Tobias; Sawade, Kevin; Berner, Frederic; Peter, Christine; Kovermann, Michael. "Specifying conformational heterogeneity of multi-domain proteins at atomic resolution" Structure 31, 1259-1274 (2023).

Assembly members:
entity_1, polymer, 76 residues, Formula weight is not available

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

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pKS UbK33C-6His

Entity Sequences (FASTA):
entity_1: MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDCEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	75
15N chemical shifts	70
1H chemical shifts	70

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	UbK33C-PA	1

Entities:

Entity 1, UbK33C-PA 76 residues - Formula weight is not available

1

MET

GLN

ILE

PHE

VAL

LYS

THR

LEU

THR

GLY

2

LYS

THR

ILE

THR

LEU

GLU

VAL

GLU

PRO

SER

3

ASP

THR

ILE

GLU

ASN

VAL

LYS

ALA

LYS

ILE

4

GLN

ASP

CYS

GLU

GLY

ILE

PRO

ASP

GLN

5

GLN

ARG

LEU

ILE

PHE

ALA

GLY

LYS

GLN

LEU

6

GLU

ASP

GLY

ARG

THR

LEU

SER

ASP

TYR

ASN

7

ILE

GLN

LYS

GLU

SER

THR

LEU

HIS

LEU

VAL

8

LEU

ARG

LEU

ARG

GLY

Samples:

sample_1: UbK33C-PA, [U-13C; U-15N], 915 uM; MOPS 30 mM; sodium chloride 50 mM

sample_conditions_1: pH: 6.8; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY HSQC	sample_1	isotropic	sample_conditions_1
3D TROSY HNCA	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN - collection

NMRPipe - processing

NMRView - chemical shift assignment

NMR spectrometers:

Bruker AVANCE NEO 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts