BMRB Entry 53330

Name: Chemical shift assignment of backbone 1H, 13C and 15N and tyrosine meta 1H, 13C for GB1-QDD crystals (MAS NMR)
Published: 2025-09-29

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53330

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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:

Chemical shift assignment of backbone 1H, 13C and 15N and tyrosine meta 1H, 13C for GB1-QDD crystals (MAS NMR)

Deposition date:

2025-08-28

Original release date:

2025-09-29

Authors:

Becker, Lea; Schanda, Paul

Citation:

Citation: Becker, Lea; Fu, Haohao; Tatman, Ben; Dreydoppel, Matthias; Kapitonova, Anna; Weininger, Ulrich; Engilberge, Sylvain; Chipot, Christophe; Schanda, Paul. "Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes" (2025).

Assembly members:

Assembly members:
entity_1, polymer, 56 residues, 6225 Da.

Natural source:

Natural source: Common Name: Streptococcus Taxonomy ID: 1301 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptococcus not available

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pGB1-Pet3a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MQYKLILDGKTLKGETTTEA VDAATAEKVFKQYANDDGVD GEWTYDDATKTFTVTE

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	155
15N chemical shifts	50
1H chemical shifts	56

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	GB1 chain A	1
2	GB1 chain B	1

Entities:

Entity 1, GB1 chain A 56 residues - 6225 Da.

1

MET

GLN

TYR

LYS

LEU

ILE

LEU

ASP

GLY

LYS

2

THR

LEU

LYS

GLY

GLU

THR

GLU

ALA

3

VAL

ASP

ALA

THR

ALA

GLU

LYS

VAL

PHE

4

LYS

GLN

TYR

ALA

ASN

ASP

GLY

VAL

ASP

5

GLY

GLU

TRP

THR

TYR

ASP

ALA

THR

LYS

6

THR

PHE

THR

VAL

THR

GLU

Samples:

sample_1: GB1 microcrystals, [U-13C; U-15N; U-2H], NH back-exchanged, 16.5 mg; sodium phosphate 25 mM; isopropanol 12.5%; 2-Methyl-2,4-pentanediol 25%

sample_2: GB1, [U-15N; U-2H], NH back-exchanged, CE-Tyr, CE-Phe, 19 mg; sodium phosphate 25 mM; isopropanol 12.5%; 2-Methyl-2,4-pentanediol 25%

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 305 K

sample_conditions_2: pH: 6.5; pressure: 1 atm; temperature: 288 K

sample_conditions_3: pH: 6.5; pressure: 1 atm; temperature: 307 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HN(CA)CB	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HNH RFDR	sample_2	isotropic	sample_conditions_3
2D (H)CH	sample_2	isotropic	sample_conditions_2

Software:

CYANA v3.98.15 - automatic chemical shift assignment

CcpNMR v3.2.12 - peak picking and chemical shift assignment

TOPSPIN v4.1.4 - acquisition and processing

NMR spectrometers:

Bruker AVANCE NEO 700 MHz

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