Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53612

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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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Name: Random coil chemical shifts of 2-trifluoromethyltryptophan
Published: 2026-04-22

Title:

Random coil chemical shifts of 2-trifluoromethyltryptophan

Deposition date:

2026-03-10

Original release date:

2026-04-22

Authors:

Reiter, David; Schubert, Mario

Citation:

Citation: Reiter, David; Turk, Selin; Schubert, Mario; Koksch, Beate. "1H, 13C, 15N, and 19F random coil NMR shifts of trifluoromethyl-bearing amino acids" J. Fluor. Chem. 291, 110567-110567 (2026).

Assembly members:

Assembly members:
entity_1, polymer, 8 residues, Formula weight is not available

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XGGXAGGX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	24
15N chemical shifts	8
19F chemical shifts	1
1H chemical shifts	27

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Trifluoromethyl-Bearing Amino Acids	1

Entities:

Entity 1, Trifluoromethyl-Bearing Amino Acids 8 residues - Formula weight is not available

1

ACE

GLY

X

ALA

GLY

NH2

Samples:

sample_1: peptide 3 mM; sodium phosphate 50 mM; urea 1.0 M; DSS 0.1 mM

sample_conditions_1: ionic strength: 1.05 M; pH: 5.8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 1H	sample_1	isotropic	sample_conditions_1
1D 13C	sample_1	isotropic	sample_conditions_1
1D 19F	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1

Software:

NMRFAM-SPARKY - chemical shift assignment

MestReNova - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III 700 MHz
JEOL ECA 400 MHz

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

BMRB Entry 53612