BMRB: 16626

Backbone and stereospecific beta-sidechain assignments of 1H, 13C and 15N for Ubiquitin Unfolded in 8M Urea, pH2.5.

Authors

Vajpai, N., Gentner, M., Grzesiek, S.

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

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.7 %, Completeness: 63.8 %, Completeness (bb): 95.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	63.8 % (580 of 909)	60.0 % (287 of 478)	63.1 % (221 of 350)	88.9 % (72 of 81)
Backbone	95.8 % (431 of 450)	96.1 % (149 of 155)	94.6 % (210 of 222)	98.6 % (72 of 73)
Sidechain	40.8 % (216 of 529)	42.7 % (138 of 323)	39.4 % (78 of 198)	0.0 % (0 of 8)
Aromatic	0.0 % (0 of 32)	0.0 % (0 of 16)	0.0 % (0 of 16)
Methyl	16.3 % (16 of 98)	18.4 % (9 of 49)	14.3 % (7 of 49)

1. Ubiquitin

MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL EDGRTLSDYN IQKESTLHLV LRLRGG

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 2.5, Details Ubi-13C,15N in 8M urea

#	Name	Isotope labeling	Type	Concentration
1	Ubiquitin	[U-13C; U-15N]		1 mM
2	urea	natural abundance		8 M
3	glycine	natural abundance		10 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

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LACS Plot; CA

Referencing offset: 0.37 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
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CB

Referencing offset: 0.37 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
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; HA

Referencing offset: 0.22 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
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 1.0 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
13C	DSS	methyl protons	0.0 ppm	na	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

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Release date

2010-01-24

Citation

Side-chain chi(1) conformations in urea-denatured ubiquitin and protein G from (3)J coupling constants and residual dipolar couplings
Vajpai, N., Gentner, M., Huang, J., Blackledge, M., Grzesiek, S.
J. Am. Chem. Soc. (2010), 132, 3196-3203, PubMed 20155903 , DOI 10.1021/ja910331t , Abstract

Related entities 1. Ubiquitin, : 1 : 292 : 11 : 71 : 321 entities Detail

Interaction partners 1. Ubiquitin, : 27 interactors Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail