Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26749

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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:

1H, 13C, and 15N resonance assignments for human alpha-lactalbumin in its urea-denatured state

Deposition date:

2016-02-25

Original release date:

2026-09-11

Authors:

Varela, Lorena; Redfield, Christina

Citation:

Citation: Varela, Lorena; Smith, Lorna; Redfield, Christina. "1H, 13C and 15N resonance assignments for human all-Ala alpha-lactalbumin in its molten globule and urea-denatured states " Biomol. NMR Assignments 20, 11-11 (2026).
PubMed: 41571943

Assembly members:

Assembly members:
allAla_alpha-LA, polymer, 123 residues, Formula weight is not available

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-30

Entity Sequences (FASTA):

Entity Sequences (FASTA):
allAla_alpha-LA: KQFTKAELSQLLKDIDGYGG IALPELIATMFHTSGYDTQA IVENNESTEYGLFQISNKLW AKSSQVPQSRNIADISADKF LDDDITDDIMAAKKILDIKG IDYWLAHKALATEKLEQWLA EKL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_urea

Data type	Count
13C chemical shifts	506
15N chemical shifts	121
1H chemical shifts	773

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	allAla alpha-LA Urea Denatured	1

Entities:

Entity 1, allAla alpha-LA Urea Denatured 123 residues - Formula weight is not available

Differs from wild-type alpha-lactalbumin in that all eight cysteines are replaced by alanine (residues 6, 28, 61, 73, 77, 91, 111, 120).

1

LYS

GLN

PHE

THR

LYS

ALA

GLU

LEU

SER

GLN

2

LEU

LYS

ASP

ILE

ASP

GLY

TYR

GLY

3

ILE

ALA

LEU

PRO

GLU

LEU

ILE

ALA

THR

MET

4

PHE

HIS

THR

SER

GLY

TYR

ASP

THR

GLN

ALA

5

ILE

VAL

GLU

ASN

GLU

SER

THR

GLU

TYR

6

GLY

LEU

PHE

GLN

ILE

SER

ASN

LYS

LEU

TRP

7

ALA

LYS

SER

GLN

VAL

PRO

GLN

SER

ARG

8

ASN

ILE

ALA

ASP

ILE

SER

ALA

ASP

LYS

PHE

9

LEU

ASP

ILE

THR

ASP

ILE

MET

10

ALA

LYS

ILE

LEU

ASP

ILE

LYS

GLY

11

ILE

ASP

TYR

TRP

LEU

ALA

HIS

LYS

ALA

LEU

12

ALA

THR

GLU

LYS

LEU

GLU

GLN

TRP

LEU

ALA

13

GLU

LYS

LEU

Samples:

sample_15N_13C_urea: allAla alpha-LA, [U-99% 13C; U-99% 15N], 0.3 mM; urea 8 M

sample_conditions_urea: pH: 2; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_15N_13C_urea	isotropic	sample_conditions_urea
3D HNCA	sample_15N_13C_urea	isotropic	sample_conditions_urea
3D CBCA(CO)NH	sample_15N_13C_urea	isotropic	sample_conditions_urea
3D HNCO	sample_15N_13C_urea	isotropic	sample_conditions_urea
3D HN(CO)CA	sample_15N_13C_urea	isotropic	sample_conditions_urea
3D HBHA(CO)NH	sample_15N_13C_urea	isotropic	sample_conditions_urea
2D 1H-15N HSQC	sample_15N_13C_urea	isotropic	sample_conditions_urea
3D HN(CA)CO	sample_15N_13C_urea	isotropic	sample_conditions_urea
3D HCCH-TOCSY	sample_15N_13C_urea	isotropic	sample_conditions_urea
3D H(CCO)NH	sample_15N_13C_urea	isotropic	sample_conditions_urea
3D (H)C(CO)NH	sample_15N_13C_urea	isotropic	sample_conditions_urea

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

CcpNmr_Analysis, CCPN - data analysis

NMR spectrometers:

Bruker Avance 600 MHz
Home-built OMEGA 750 MHz
Bruker Avance 500 MHz
Bruker Avance 750 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 26749