BMRB: 17596

Backbone and sidechain 1H, 13C and 15N chemical shift assignments of the hydrophobin DewA from Aspergillus nidulans

Authors

Morris, V.K., Kwan, A.H., Mackay, J.P., Sunde, M.

Assembly

DewA

Entity

1. DewA (polymer, Thiol state: all disulfide bound), 118 monomers, 11450.76 Da Detail

SLPASAAKNA KLATSAAFAK QAEGTTCNVG SIACCNSPAE TNNDSLLSGL LGAGLLNGLS GNTGSACAKA SLIDQLGLLA LVDHTEEGPV CKNIVACCPE GTTNCVAVDN AGAGTKAE

Formula weight

11450.76 Da

Entity Connection

disulfide 4 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS27:SG	1:CYS97:SG
2	disulfide	sing	1:CYS34:SG	1:CYS91:SG
3	disulfide	sing	1:CYS35:SG	1:CYS67:SG
4	disulfide	sing	1:CYS105:SG	1:CYS98:SG

Source organism

Aspergillus nidulans

Exptl. method

solution NMR

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 98.1 %, Completeness (bb): 99.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	98.1 % (1148 of 1170)	98.5 % (581 of 590)	97.4 % (442 of 454)	99.2 % (125 of 126)
Backbone	99.0 % (693 of 700)	99.2 % (243 of 245)	98.5 % (336 of 341)	100.0 % (114 of 114)
Sidechain	97.2 % (559 of 575)	98.0 % (338 of 345)	96.3 % (210 of 218)	91.7 % (11 of 12)
Aromatic	50.0 % (7 of 14)	100.0 % (7 of 7)	0.0 % (0 of 7)
Methyl	98.7 % (150 of 152)	97.4 % (74 of 76)	100.0 % (76 of 76)

1. DewA

SLPASAAKNA KLATSAAFAK QAEGTTCNVG SIACCNSPAE TNNDSLLSGL LGAGLLNGLS GNTGSACAKA SLIDQLGLLA LVDHTEEGPV CKNIVACCPE GTTNCVAVDN AGAGTKAE

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	DewA	[U-99% 15N]		300.0 ~ 500.0 uM
2	DSS	natural abundance		0.1 mM
3	sodium acetate	natural abundance		20 mM
4	H20	natural abundance		95 %
5	D20	natural abundance		5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
6	DewA	[U-98% 13C; U-98% 15N]		300.0 ~ 500.0 uM
7	DSS	natural abundance		0.1 mM
8	sodium acetate	natural abundance		20 mM
9	H20	natural abundance		95 %
10	D20	natural abundance		5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
11	DewA	[U-98% 13C; U-98% 15N]		300.0 ~ 500.0 uM
12	DSS	natural abundance		0.1 mM
13	sodium acetate	natural abundance		20 mM
14	H20	natural abundance		95 %
15	D20	natural abundance		5 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
16	DewA	[U-98% 13C; U-98% 15N]		300.0 ~ 500.0 uM
17	DSS	natural abundance		0.1 mM
18	sodium acetate	natural abundance		20 mM
19	H20	natural abundance		95 %
20	D20	natural abundance		5 %

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Chem. Shift Complete2

Sequence coverage: 98.3 %, Completeness: 94.8 %, Completeness (bb): 96.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	94.8 % (2219 of 2340)	94.7 % (1117 of 1180)	95.3 % (865 of 908)	94.0 % (237 of 252)
Backbone	96.8 % (1355 of 1400)	97.1 % (476 of 490)	96.8 % (660 of 682)	96.1 % (219 of 228)
Sidechain	93.0 % (1069 of 1150)	92.9 % (641 of 690)	94.0 % (410 of 436)	75.0 % (18 of 24)
Aromatic	32.1 % (9 of 28)	64.3 % (9 of 14)	0.0 % (0 of 14)
Methyl	96.1 % (292 of 304)	94.1 % (143 of 152)	98.0 % (149 of 152)

1. DewA

SLPASAAKNA KLATSAAFAK QAEGTTCNVG SIACCNSPAE TNNDSLLSGL LGAGLLNGLS GNTGSACAKA SLIDQLGLLA LVDHTEEGPV CKNIVACCPE GTTNCVAVDN AGAGTKAE

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	DewA	[U-99% 15N]		300.0 ~ 500.0 uM
2	DSS	natural abundance		0.1 mM
3	sodium acetate	natural abundance		20 mM
4	H20	natural abundance		95 %
5	D20	natural abundance		5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
6	DewA	[U-98% 13C; U-98% 15N]		300.0 ~ 500.0 uM
7	DSS	natural abundance		0.1 mM
8	sodium acetate	natural abundance		20 mM
9	H20	natural abundance		95 %
10	D20	natural abundance		5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
11	DewA	[U-98% 13C; U-98% 15N]		300.0 ~ 500.0 uM
12	DSS	natural abundance		0.1 mM
13	sodium acetate	natural abundance		20 mM
14	H20	natural abundance		95 %
15	D20	natural abundance		5 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
16	DewA	[U-98% 13C; U-98% 15N]		300.0 ~ 500.0 uM
17	DSS	natural abundance		0.1 mM
18	sodium acetate	natural abundance		20 mM
19	H20	natural abundance		95 %
20	D20	natural abundance		5 %

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LACS Plot; CA

Referencing offset: 2.34 ppm, Outliers: 3 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	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; CB

Referencing offset: 2.34 ppm, Outliers: 3 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	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; HA

Referencing offset: -0.02 ppm, Outliers: 2 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	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 0.08 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	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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Protein Blocks Logo

Calculated from 20 models in PDB: 2LSH, Strand ID: A Detail

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Release date

2011-08-18

Citation

Backbone and sidechain ¹H, ¹³C and ¹⁵N chemical shift assignments of the hydrophobin DewA from Aspergillus nidulans
Morris, V.K., Kwan, A.H., Mackay, J.P., Sunde, M.
Biomol. NMR Assign. (2012), 6, 83-86, PubMed 21845363 , DOI 10.1007/s12104-011-9330-5 , Abstract

Related entities 1. DewA, : 1 : 1 entities Detail

Experiments performed 13 experiments Detail