BMRB Entry 15140

Name: Proton chemical shifts of mytilin
Published: 2007-10-24

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PDB ID: 2eem
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15140
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Proton chemical shifts of mytilin

Deposition date:

2007-02-22

Original release date:

2007-10-24

Authors:

Roch, Philippe; Yang, Yinshan; Aumelas, Andre

Citation:

Citation: Roch, Philippe; Yang, Yinshan; Toubianaa, Mylene; Aumelas, Andre. "NMR structure of mussel mytilin, and antiviral-antibacterial activities of derived synthetic peptides." Dev. Comp. Immunol. 32, 227-238 (2007).
PubMed: 17628674

Assembly members:

Assembly members:
mytilin, polymer, 34 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Mediterranean mussel Taxonomy ID: 29158 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mytilus galloprovincialis

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: Synthetic

Entity Sequences (FASTA):

Entity Sequences (FASTA):
mytilin: SCASRCKGHCRARRCGYYVS VLYRGRCYCKCLRC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	226

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Mytilin structure	1

Entities:

Entity 1, Mytilin structure 34 residues - Formula weight is not available

1

SER

CYS

ALA

SER

ARG

CYS

LYS

GLY

HIS

CYS

2

ARG

ALA

ARG

CYS

GLY

TYR

VAL

SER

3

VAL

LEU

TYR

ARG

GLY

ARG

CYS

TYR

CYS

LYS

4

CYS

LEU

ARG

CYS

Samples:

sample_1: mytilin0.8 – 1.0 mM

sample_conditions_1: ionic strength: . M; pH: 3.3; pressure: 1 atm; temperature: 295 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

xwinnmr v3.1, Bruker Biospin - collection, processing

GIFA, Delsuc - data analysis

X-PLOR, Brunger - geometry optimization

NMR spectrometers:

Bruker Avance 600 MHz

PDB	2EEM
GB	AAD45013 AAD52661 AEE60903
SP	P81613
AlphaFold	P81613