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BMRB: 17978

2N4O

Backbone and sidechain 1H, 13C and 15N chemical shift assignments of the hydrophobin MPG1 from the rice blast fungus Magnaporthe oryzae

Authors

Rey, A.A., Kwan, A.H., Sunde, M.

Assembly

MPG1

Entity

1. MPG1 (polymer, Thiol state: all disulfide bound), 95 monomers, 9863.301 Da Detail

SAIPAPGEGP SVSMAQQKCG AEKVVSCCNS KELKNSKSGA EIPIDVLSGE CKNIPINILT INQLIPINNF CSDTVSCCSG EQIGLVNIQC TPILS

Formula weight

9863.301 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS19:SG	1:CYS77:SG
2	disulfide	sing	1:CYS27:SG	1:CYS71:SG
3	disulfide	sing	1:CYS28:SG	1:CYS51:SG
4	disulfide	sing	1:CYS78:SG	1:CYS90:SG

Source organism

Pyricularia oryzae

Exptl. method

solution NMR

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.1 %, Completeness (bb): 95.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.1 % (988 of 1039)	94.8 % (513 of 541)	94.7 % (376 of 397)	98.0 % (99 of 101)
Backbone	95.7 % (532 of 556)	94.7 % (180 of 190)	95.7 % (266 of 278)	97.7 % (86 of 88)
Sidechain	94.9 % (542 of 571)	94.9 % (333 of 351)	94.7 % (196 of 207)	100.0 % (13 of 13)
Aromatic	50.0 % (5 of 10)	100.0 % (5 of 5)	0.0 % (0 of 5)
Methyl	97.3 % (109 of 112)	96.4 % (54 of 56)	98.2 % (55 of 56)

1. MPG1

SAIPAPGEGP SVSMAQQKCG AEKVVSCCNS KELKNSKSGA EIPIDVLSGE CKNIPINILT INQLIPINNF CSDTVSCCSG EQIGLVNIQC TPILS

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N-MPG1

#	Name	Isotope labeling	Concentration
1	MPG1	[U-98% 15N]	300-400 uM
2	sodium phosphate	natural abundance	20 mM
3	D2O	[U-2H]	5 %
4	H2O	natural abundance	95 %
5	DSS	natural abundance	0.1 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1

#	Name	Isotope labeling	Concentration
6	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
7	sodium phosphate	natural abundance	20 mM
8	chloramphenicol	natural abundance	20 uM
9	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
10	H2O	natural abundance	95 %
11	D2O	[U-99% 2H]	5 %
12	DSS	natural abundance	0.1 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1 D2O

#	Name	Isotope labeling	Concentration
13	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
14	sodium phosphate	natural abundance	20 mM
15	chloramphenicol	natural abundance	20 uM
16	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
17	D2O	[U-99% 2H]	100 %
18	DSS	natural abundance	0.1 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.02 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.21 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N4O, Strand ID: A Detail

Release date

2012-06-04

Citation

Backbone and sidechain (1)H, (13)C and (15)N chemical shift assignments of the hydrophobin MPG1 from the rice blast fungus Magnaporthe oryzae
Rey, A.A., Hocher, A., Kwan, A.H., Sunde, M.
Biomol. NMR Assign. (2013), 7, 109-112, PubMed 22610311 , DOI 10.1007/s12104-012-9394-x , Abstract

Related entities 1. MPG1, : 1 : 10 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1

#	Name	Isotope labeling	Concentration
6	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
7	sodium phosphate	natural abundance	20 mM
8	chloramphenicol	natural abundance	20 uM
9	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
10	H2O	natural abundance	95 %
11	D2O	[U-99% 2H]	5 %
12	DSS	natural abundance	0.1 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1 D2O

#	Name	Isotope labeling	Concentration
13	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
14	sodium phosphate	natural abundance	20 mM
15	chloramphenicol	natural abundance	20 uM
16	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
17	D2O	[U-99% 2H]	100 %
18	DSS	natural abundance	0.1 mM

3 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1

#	Name	Isotope labeling	Concentration
6	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
7	sodium phosphate	natural abundance	20 mM
8	chloramphenicol	natural abundance	20 uM
9	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
10	H2O	natural abundance	95 %
11	D2O	[U-99% 2H]	5 %
12	DSS	natural abundance	0.1 mM

4 3D HN(CA)CO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1

#	Name	Isotope labeling	Concentration
6	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
7	sodium phosphate	natural abundance	20 mM
8	chloramphenicol	natural abundance	20 uM
9	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
10	H2O	natural abundance	95 %
11	D2O	[U-99% 2H]	5 %
12	DSS	natural abundance	0.1 mM

5 3D CC(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1

#	Name	Isotope labeling	Concentration
6	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
7	sodium phosphate	natural abundance	20 mM
8	chloramphenicol	natural abundance	20 uM
9	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
10	H2O	natural abundance	95 %
11	D2O	[U-99% 2H]	5 %
12	DSS	natural abundance	0.1 mM

6 3D HC(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1

#	Name	Isotope labeling	Concentration
6	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
7	sodium phosphate	natural abundance	20 mM
8	chloramphenicol	natural abundance	20 uM
9	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
10	H2O	natural abundance	95 %
11	D2O	[U-99% 2H]	5 %
12	DSS	natural abundance	0.1 mM

7 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1

#	Name	Isotope labeling	Concentration
6	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
7	sodium phosphate	natural abundance	20 mM
8	chloramphenicol	natural abundance	20 uM
9	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
10	H2O	natural abundance	95 %
11	D2O	[U-99% 2H]	5 %
12	DSS	natural abundance	0.1 mM

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1

#	Name	Isotope labeling	Concentration
6	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
7	sodium phosphate	natural abundance	20 mM
8	chloramphenicol	natural abundance	20 uM
9	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
10	H2O	natural abundance	95 %
11	D2O	[U-99% 2H]	5 %
12	DSS	natural abundance	0.1 mM

9 3D CCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1 D2O

#	Name	Isotope labeling	Concentration
13	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
14	sodium phosphate	natural abundance	20 mM
15	chloramphenicol	natural abundance	20 uM
16	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
17	D2O	[U-99% 2H]	100 %
18	DSS	natural abundance	0.1 mM

10 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1

#	Name	Isotope labeling	Concentration
6	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
7	sodium phosphate	natural abundance	20 mM
8	chloramphenicol	natural abundance	20 uM
9	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
10	H2O	natural abundance	95 %
11	D2O	[U-99% 2H]	5 %
12	DSS	natural abundance	0.1 mM

11 3D HCAN

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1 D2O

#	Name	Isotope labeling	Concentration
13	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
14	sodium phosphate	natural abundance	20 mM
15	chloramphenicol	natural abundance	20 uM
16	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
17	D2O	[U-99% 2H]	100 %
18	DSS	natural abundance	0.1 mM

12 3D HCA(CO)N

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1 D2O

#	Name	Isotope labeling	Concentration
13	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
14	sodium phosphate	natural abundance	20 mM
15	chloramphenicol	natural abundance	20 uM
16	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
17	D2O	[U-99% 2H]	100 %
18	DSS	natural abundance	0.1 mM

13 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1 D2O

#	Name	Isotope labeling	Concentration
13	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
14	sodium phosphate	natural abundance	20 mM
15	chloramphenicol	natural abundance	20 uM
16	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
17	D2O	[U-99% 2H]	100 %
18	DSS	natural abundance	0.1 mM

14 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 15N13C-MPG1 D2O

#	Name	Isotope labeling	Concentration
13	MPG1	[U-98% 13C; U-98% 15N]	300-400 uM
14	sodium phosphate	natural abundance	20 mM
15	chloramphenicol	natural abundance	20 uM
16	complete EDTA protease cocktail tablet	natural abundance	0.63 mg/mL
17	D2O	[U-99% 2H]	100 %
18	DSS	natural abundance	0.1 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17978_2n4o.nef
Input source #2: Coordindates	2n4o.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:19:CYS:SG	A:77:CYS:SG	oxidized, CA 54.288, CB 45.317 ppm	oxidized, CA 52.865, CB 38.421 ppm	2.033
A:27:CYS:SG	A:71:CYS:SG	oxidized, CA 53.477, CB 38.403 ppm	oxidized, CA 54.565, CB 38.139 ppm	2.037
A:28:CYS:SG	A:51:CYS:SG	oxidized, CA 56.061, CB 49.577 ppm	oxidized, CA 55.996, CB 47.998 ppm	2.03
A:78:CYS:SG	A:90:CYS:SG	oxidized, CA 55.374, CB 48.946 ppm	oxidized, CA 55.557, CB 50.858 ppm	2.028

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70--------80--------90-----
SAIPAPGEGPSVSMAQQKCGAEKVVSCCNSKELKNSKSGAEIPIDVLSGECKNIPINILTINQLIPINNFCSDTVSCCSGEQIGLVNIQCTPILS
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SAIPAPGEGPSVSMAQQKCGAEKVVSCCNSKELKNSKSGAEIPIDVLSGECKNIPINILTINQLIPINNFCSDTVSCCSGEQIGLVNIQCTPILS

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	95	0	0	100.0

Content subtype: combined_17978_2n4o.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1016		100.0 (chain: A, length: 95)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1149 (1)	noe	98.9 (chain: A, length: 95)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	134 (134)	.	86.3 (chain: A, length: 95)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 95, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 531
  - ¹³C chemical shifts: 382
  - ¹⁵N chemical shifts: 103
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
4	PRO	N	141.508
6	PRO	N	136.735
10	PRO	N	132.817
55	PRO	N	141.715

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	541	531	98.2
¹³C chemical shifts	397	382	96.2
¹⁵N chemical shifts	101	99	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	190	186	97.9
¹³C chemical shifts	190	184	96.8
¹⁵N chemical shifts	88	86	97.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	351	345	98.3
¹³C chemical shifts	207	198	95.7
¹⁵N chemical shifts	13	13	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	57	57	100.0
¹³C chemical shifts	57	55	96.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	5	100.0
¹³C chemical shifts	5	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 95, Sequence coverage: 98.9%
- Total number of restraints: 1149
- Weight of restraints: 1.0 (1149)
- Potential type of restraints: square-well-parabolic (1149)
- Range of distance target values: 1.5, 3.25 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 95, Sequence coverage: 86.3%
- Total number of restraints: 134
- Total number of restraints per polymer type: 134
- Weight of restraints: 1.0 (134)
- Potential type of restraints: square-well-parabolic (134)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords functional amyloid, hydrophobin, MPG1, NMR, protein assembly, rice blast

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Found 1 Document (0.773 seconds)

BMRB: 17978

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. MPG1, : 1 : 10 entities Detail

Experiments performed 14 experiments Detail

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NMR combined restraints 4 contents Detail