BMRB Entry 31241

Name: Backbone-modified parallel beta hairpin (PBH): N-alpha-amino Arginine at position 17
Published: 2025-12-03

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PDB ID: 9ol8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31241
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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-modified parallel beta hairpin (PBH): N-alpha-amino Arginine at position 17

Deposition date:

2025-05-12

Original release date:

2025-12-03

Authors:

Starnes, S.; Horne, W.; Del Valle, J.

Citation:

Citation: Starnes, S.; Horne, W.; Del Valle, J.. "Impact of Strand Edge N-Amination on the Stability of a Parallel beta-Hairpin Fold" J. Org. Chem. ., .-. (2025).
PubMed: 41264875

Assembly members:

Assembly members:
entity_1, polymer, 10 residues, 1016.256 Da.
entity_2, polymer, 8 residues, 991.193 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XSKTFIQVXX
entity_2: XKNVLYRX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	146

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 10 residues - 1016.256 Da.

1

ACE

SER

LYS

THR

PHE

ILE

GLN

VAL

DPR

4G6

Entity 2, unit_2 8 residues - 991.193 Da.

1

ACE

LYS

ASN

VAL

LEU

TYR

ARG

A1CCS

Samples:

sample_1: Parallel beta hairpin (PBH): N-alpha-amino Arginine at pos 17 2 mM; DSS 0.05 mM; sodium acetate, [U-2H], 100 mM

sample_conditions_1: ionic strength: 0.1 M; pH: 3.8; pressure: 1 atm; temperature: 277 K

Experiments:

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

Software:

TopSpin, Bruker Biospin - processing

Poky, Manthey, Tonelli, Clos II, Rahimi, Markley and Lee - data analysis, peak picking

ARIA, Linge, O'Donoghue and Nilges - structure calculation

NMR spectrometers:

Bruker AVANCE II 800 MHz