BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	70.6 % (818 of 1158)	69.1 % (418 of 605)	69.1 % (313 of 453)	87.0 % (87 of 100)
Backbone	90.4 % (526 of 582)	92.0 % (183 of 199)	89.6 % (258 of 288)	89.5 % (85 of 95)
Sidechain	56.0 % (374 of 668)	57.9 % (235 of 406)	53.3 % (137 of 257)	40.0 % (2 of 5)
Aromatic	38.0 % (38 of 100)	74.0 % (37 of 50)	0.0 % (0 of 49)	100.0 % (1 of 1)
Methyl	72.3 % (68 of 94)	85.1 % (40 of 47)	59.6 % (28 of 47)

1. Cytochrome b5

AEQSDKDVKY YTLEEIQKHK DSKSTWVILH HKVYDLTKFL EEFPGGEEVL REQAGGDATE NFEDVGFSTD ARELSKKYII GELHPDDRSK IAKPSETL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-99% 15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FFcytb5	[U-99% 15N]	protein	0.5 mM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %
4	potassium phosphate	natural abundance	buffer	20 mM
5	sodium chloride	natural abundance	salt	20 mM
6	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-13C; U-15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	FFcytb5	[U-13C; U-15N]	protein	0.5 mM
8	H2O	natural abundance	solvent	90 %
9	D2O	[U-2H]	solvent	10 %
10	potassium phosphate	natural abundance	buffer	20 mM
11	sodium chloride	natural abundance	salt	20 mM
12	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-13C; U-15N; U-2H] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
13	FFcytb5	[U-13C; U-15N; U-2H]	protein	0.5 mM
14	H2O	natural abundance	solvent	90 %
15	D2O	[U-2H]	solvent	10 %
16	potassium phosphate	natural abundance	buffer	20 mM
17	sodium chloride	natural abundance	salt	20 mM
18	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

LACS Plot; CA

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

Referencing offset: -0.2 ppm, Outliers: 3 Detail

LACS Plot; CB

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

Referencing offset: -0.2 ppm, Outliers: 3 Detail

LACS Plot; HA

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

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: -0.18 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5XEE, Strand ID: A Detail

Release date

2017-06-06

Citation

Engineering Aromatic-Aromatic Interactions To Nucleate Folding in Intrinsically Disordered Regions of Proteins
Balakrishnan, S., Sarma, S.P.
Biochemistry (2017), 56, 4346-4359, PubMed 28738155 , DOI 10.1021/acs.biochem.7b00437 , Abstract

Related entities 1. Cytochrome b5, : 1 : 1 : 16 : 161 entities Detail

Interaction partners 1. Cytochrome b5, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-99% 15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FFcytb5	[U-99% 15N]	protein	0.5 mM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %
4	potassium phosphate	natural abundance	buffer	20 mM
5	sodium chloride	natural abundance	salt	20 mM
6	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

2 3D HNCACB

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-13C; U-15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	FFcytb5	[U-13C; U-15N]	protein	0.5 mM
8	H2O	natural abundance	solvent	90 %
9	D2O	[U-2H]	solvent	10 %
10	potassium phosphate	natural abundance	buffer	20 mM
11	sodium chloride	natural abundance	salt	20 mM
12	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

3 3D CBCA(CO)NH

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-13C; U-15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	FFcytb5	[U-13C; U-15N]	protein	0.5 mM
8	H2O	natural abundance	solvent	90 %
9	D2O	[U-2H]	solvent	10 %
10	potassium phosphate	natural abundance	buffer	20 mM
11	sodium chloride	natural abundance	salt	20 mM
12	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

4 3D HNCA

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-13C; U-15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	FFcytb5	[U-13C; U-15N]	protein	0.5 mM
8	H2O	natural abundance	solvent	90 %
9	D2O	[U-2H]	solvent	10 %
10	potassium phosphate	natural abundance	buffer	20 mM
11	sodium chloride	natural abundance	salt	20 mM
12	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

5 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-13C; U-15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	FFcytb5	[U-13C; U-15N]	protein	0.5 mM
8	H2O	natural abundance	solvent	90 %
9	D2O	[U-2H]	solvent	10 %
10	potassium phosphate	natural abundance	buffer	20 mM
11	sodium chloride	natural abundance	salt	20 mM
12	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

6 3D HN(CO)CA

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-13C; U-15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	FFcytb5	[U-13C; U-15N]	protein	0.5 mM
8	H2O	natural abundance	solvent	90 %
9	D2O	[U-2H]	solvent	10 %
10	potassium phosphate	natural abundance	buffer	20 mM
11	sodium chloride	natural abundance	salt	20 mM
12	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-99% 15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FFcytb5	[U-99% 15N]	protein	0.5 mM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %
4	potassium phosphate	natural abundance	buffer	20 mM
5	sodium chloride	natural abundance	salt	20 mM
6	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-13C; U-15N; U-2H] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
13	FFcytb5	[U-13C; U-15N; U-2H]	protein	0.5 mM
14	H2O	natural abundance	solvent	90 %
15	D2O	[U-2H]	solvent	10 %
16	potassium phosphate	natural abundance	buffer	20 mM
17	sodium chloride	natural abundance	salt	20 mM
18	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

9 2D 1H-1H NOESY

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-99% 15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FFcytb5	[U-99% 15N]	protein	0.5 mM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %
4	potassium phosphate	natural abundance	buffer	20 mM
5	sodium chloride	natural abundance	salt	20 mM
6	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

10 3D HCCH-TOCSY

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 7, Details 0.5 mM [U-13C; U-15N] FFcytb5, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	FFcytb5	[U-13C; U-15N]	protein	0.5 mM
8	H2O	natural abundance	solvent	90 %
9	D2O	[U-2H]	solvent	10 %
10	potassium phosphate	natural abundance	buffer	20 mM
11	sodium chloride	natural abundance	salt	20 mM
12	Proline+Arginine+Glutamate	natural abundance	salt	20 mM

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_36071_5xee.nef
Input source #2: Coordindates	5xee.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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--------
AEQSDKDVKYYTLEEIQKHKDSKSTWVILHHKVYDLTKFLEEFPGGEEVLREQAGGDATENFEDVGFSTDARELSKKYIIGELHPDDRSKIAKPSETL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AEQSDKDVKYYTLEEIQKHKDSKSTWVILHHKVYDLTKFLEEFPGGEEVLREQAGGDATENFEDVGFSTDARELSKKYIIGELHPDDRSKIAKPSETL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	98	0	0	100.0

Content subtype: combined_36071_5xee.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	807		96.9 (chain: A, length: 98)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	951 (1)	noe	90.8 (chain: A, length: 98)
2	Distance restraints	DYANA/DIANA_distance_constraints_4	Warning	186 (1)	noe	63.3 (chain: A, length: 98)
3	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	36 (1)	hbond	36.7 (chain: A, length: 98)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_5	OK	179 (179)	.	99.0 (chain: A, length: 98)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 96.9%

--------10--------20--------30--------40--------50--------60--------70--------80--------90--------
AEQSDKDVKYYTLEEIQKHKDSKSTWVILHHKVYDLTKFLEEFPGGEEVLREQAGGDATENFEDVGFSTDARELSKKYIIGELHPDDRSKIAKPSETL
  |||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
..QSDK.VKYYTLEEIQKHKDSKSTWVILHHKVYDLTKFLEEFPGGEEVLREQAGGDATENFEDVGFSTDARELSKKYIIGELHPDDRSKIAKPSETL

Total number of assignments
- ¹H chemical shifts: 421
- ¹³C chemical shifts: 302
- ¹⁵N chemical shifts: 84

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
4	SER	HG	4.928
12	THR	HG1	1.126
19	HIS	HD1	6.926
22	SER	HG	6.87
23	LYS	HZ1	7.52
23	LYS	HZ2	7.52
23	LYS	HZ3	7.52
25	THR	HG1	6.675
30	HIS	HD1	6.826
30	HIS	HE2	7.767
31	HIS	HD1	7.294
37	THR	HG1	7.056
76	LYS	HZ1	6.86
76	LYS	HZ2	6.86
76	LYS	HZ3	6.86
90	LYS	HZ1	7.126
90	LYS	HZ2	7.126
90	LYS	HZ3	7.126

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	605	403	66.6
¹³C chemical shifts	453	302	66.7
¹⁵N chemical shifts	103	84	81.6

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	199	179	89.9
¹³C chemical shifts	196	174	88.8
¹⁵N chemical shifts	95	83	87.4

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	406	224	55.2
¹³C chemical shifts	257	128	49.8
¹⁵N chemical shifts	8	1	12.5

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	38	80.9
¹³C chemical shifts	47	25	53.2

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	50	37	74.0
¹³C chemical shifts	49	0	0.0
¹⁵N chemical shifts	1	1	100.0

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

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 90.8%
- Total number of restraints: 951
- Weight of restraints: 1.0 (951)
- Potential type of restraints: upper-bound-parabolic (951)
- Range of distance target values: 2.1, 6.1 (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
- Saveframe: DYANA/DIANA_distance_constraints_4
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 63.3%
  - Total number of restraints: 186
  - Weight of restraints: 1.0 (186)
  - Potential type of restraints: upper-bound-parabolic (186)
  - Range of distance target values: 2.0, 6.1 (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
  - Saveframe: DYANA/DIANA_distance_constraints_3
    - Status: Warning
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 36.7%
    - Total number of restraints: 36
    - Weight of restraints: 1.0 (36)
    - Potential type of restraints: upper-bound-parabolic (36)
    - Range of distance target values: 2.0, 4.5 (Å)
    - Histogram of distance target values
    - Distance restraints per residue
      - Chain_ID: A
    - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 99.0%
- Total number of restraints: 179
- Total number of restraints per polymer type: 179
- Weight of restraints: 1.0 (179)
- Potential type of restraints: square-well-parabolic (179)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords ELECTRON TRANSPORT, aromatic interaction

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Found 1 Document (0.736 seconds)

BMRB: 36071

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Cytochrome b5, : 1 : 1 : 16 : 161 entities Detail

Interaction partners 1. Cytochrome b5, : 1 interactors Detail

Experiments performed 10 experiments Detail

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NMR combined restraints 6 contents Detail