BMRB: 4892

1H, 13C, and 15N Chemical Shift Assignments for apo-Mts1 (S100A4)

Authors

Rustandi, R.R., Vallely, K.M., Varlamova, O., Klein, M.G., Almo, S.C., Bresnick, A.R., Weber, D.J.

Assembly

S100A4 dimer

Entity

1. S100A4 dimer (polymer, Thiol state: all free), 101 monomers, 11728.40 × 2 Da Detail

MACPLEKALD VMVSTFHKYS GKEGDKFKLN KSELKELLTR ELPSFLGKRT DEAAFQKLMS NLDSNRDNEV DFQEYCVFLS CIAMMCNEFF EGFPDKQPRK K

Total weight

23456.8 Da

Max. entity weight

11728.4 Da

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

Distance Geometry, Simulated Annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.1 %, Completeness: 57.5 %, Completeness (bb): 61.4 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	57.5 % (708 of 1232)	56.8 % (370 of 651)	53.4 % (254 of 476)	80.0 % (84 of 105)
Backbone	61.4 % (367 of 598)	52.0 % (105 of 202)	59.5 % (178 of 299)	86.6 % (84 of 97)
Sidechain	57.9 % (423 of 731)	59.0 % (265 of 449)	57.7 % (158 of 274)	0.0 % (0 of 8)
Aromatic	13.6 % (15 of 110)	23.6 % (13 of 55)	3.6 % (2 of 55)
Methyl	88.7 % (71 of 80)	90.0 % (36 of 40)	87.5 % (35 of 40)

1. S100A4

MACPLEKALD VMVSTFHKYS GKEGDKFKLN KSELKELLTR ELPSFLGKRT DEAAFQKLMS NLDSNRDNEV DFQEYCVFLS CIAMMCNEFF EGFPDKQPRK K

Show sample condition

Sample

Temperature 310 (±0.05) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	S100A4	[U-13C; U-15N]		3 mM

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LACS Plot; CA

Referencing offset: -0.28 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	0.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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LACS Plot; CB

Referencing offset: -0.28 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	0.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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LACS Plot; HA

Referencing offset: -0.07 ppm, Outliers: 2 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	0.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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Protein Blocks Logo

Calculated from 20 models in PDB: 1M31, Strand ID: A, B Detail

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Release date

2001-04-26

Citation

1H, 13C, 15N NMR sequence-specific resonance assignments for human apo-Mts1 (S100A4)
Rustandi, R.R., Vallely, K.M., Varlamova, O., Klein, M.G., Almo, S.C., Bresnick, A.R., Weber, D.J.
J. Biomol. NMR (2001), 19, 381-382, PubMed 11370787 , DOI: , Abstract

Related entities 1. S100A4 dimer, : 1 : 8 : 9 : 214 entities Detail

Interaction partners 1. S100A4 dimer, : 25 interactors Detail

Experiments performed 10 experiments Detail