BMRB: 17919

Description of the structural fluctuations of proteins from structure-based calculations of residual dipolar couplings

Authors

De Simone, A., Montalvao, R., Vendruscolo, M.

Assembly

ubiquitin

Entity

1. ubiquitin (polymer, Thiol state: not present), 76 monomers, 8564.731 Da Detail

MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL EDGRTLSDYN IQKESTLHLV LRLRGG

Formula weight

8564.731 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.7 %, Completeness: 48.6 %, Completeness (bb): 93.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	48.6 % (442 of 909)	33.3 % (159 of 478)	61.4 % (215 of 350)	84.0 % (68 of 81)
Backbone	93.3 % (420 of 450)	91.6 % (142 of 155)	94.6 % (210 of 222)	93.2 % (68 of 73)
Sidechain	17.0 % (90 of 529)	5.3 % (17 of 323)	36.9 % (73 of 198)	0.0 % (0 of 8)
Aromatic	0.0 % (0 of 32)	0.0 % (0 of 16)	0.0 % (0 of 16)
Methyl	8.2 % (8 of 98)	8.2 % (4 of 49)	8.2 % (4 of 49)

1. entity

MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL EDGRTLSDYN IQKESTLHLV LRLRGG

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	ubiquitin	natural abundance		200 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

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LACS Plot; CA

Referencing offset: -0.15 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	water	protons	0.0 ppm	internal	direct	1.0

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LACS Plot; CB

Referencing offset: -0.15 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	water	protons	0.0 ppm	internal	direct	1.0

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LACS Plot; HA

Referencing offset: -0.1 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	water	protons	0.0 ppm	internal	direct	1.0

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LACS Plot; CO

Referencing offset: 0.03 ppm, Outliers: 4 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	water	protons	0.0 ppm	internal	direct	1.0

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Protein Blocks Logo

Calculated from 301 models in PDB: 2LJ5, Strand ID: A Detail

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Release date

2012-07-15

Citation

Determination of structural fluctuations of proteins from structure-based calculations of residual dipolar couplings
Montalvao, R.W., De Simone, A., Vendruscolo, M.
J. Biomol. NMR (2012), 53, 281-292, PubMed 22729708 , DOI 10.1007/s10858-012-9644-3 , Abstract

Related entities 1. ubiquitin, : 293 : 11 : 72 : 321 entities Detail

Interaction partners 1. ubiquitin, : 27 interactors Detail

Experiments performed 1 experiments Detail