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BMRB: 19621

2MHF

1H, 13C and 15N chemical shift assignments for the cyclic-nucleotide binding homology domain of the KCNH channel from Zebrafish

Authors

Li, Q., Ng, H., Kang, C.

Assembly

CNBHD

Entity

1. CNBHD (polymer, Thiol state: all free), 143 monomers, 16160.47 Da Detail

MNKELLQLPL FESASRGCLR SLSLIIKTSF CAPGEFLIRQ GDALQAIYFV CSGSMEVLKD NTVLAILGKG DLIGSDSLTK EQVIKTNANV KALTYCDLQY ISLKGLREVL RLYPEYAQKF VSEIQHDLTY NLREGLEHHH HHH

Formula weight

16160.47 Da

Source organism

Danio rerio

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.1 %, Completeness: 82.0 %, Completeness (bb): 92.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.0 % (1390 of 1695)	79.3 % (696 of 878)	83.6 % (556 of 665)	90.8 % (138 of 152)
Backbone	92.7 % (790 of 852)	92.8 % (271 of 292)	92.4 % (388 of 420)	93.6 % (131 of 140)
Sidechain	74.1 % (724 of 977)	72.5 % (425 of 586)	77.0 % (292 of 379)	58.3 % (7 of 12)
Aromatic	24.6 % (31 of 126)	31.7 % (20 of 63)	17.5 % (11 of 63)
Methyl	84.2 % (155 of 184)	81.5 % (75 of 92)	87.0 % (80 of 92)

1. CNBHD

MNKELLQLPL FESASRGCLR SLSLIIKTSF CAPGEFLIRQ GDALQAIYFV CSGSMEVLKD NTVLAILGKG DLIGSDSLTK EQVIKTNANV KALTYCDLQY ISLKGLREVL RLYPEYAQKF VSEIQHDLTY NLREGLEHHH HHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CNBHD	[U-100% 15N]	0.2 ~ 0.8 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM
4	DTT	natural abundance	1 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
5	CNBHD	[U-100% 13C; U-100% 15N]	0.3 ~ 0.8 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	1 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
9	CNBHD	[U-100% 13C; U-100% 15N]	0.5 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	150 mM
12	DTT	natural abundance	1 mM

LACS Plot; CA

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

Referencing offset: -0.19 ppm, Outliers: 3 Detail

LACS Plot; CB

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

Referencing offset: -0.19 ppm, Outliers: 3 Detail

LACS Plot; HA

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

Referencing offset: -0.07 ppm, Outliers: 3 Detail

LACS Plot; CO

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

Referencing offset: 0.3 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2014-02-10

Citation

(1)H, (13)C and (15)N chemical shift assignments for the cyclic-nucleotide binding homology domain of a KCNH channel
Li, Q., Ng, H., Kang, C.
Biomol. NMR Assign. (2015), 9, 55-58, PubMed 24414223 , DOI 10.1007/s12104-014-9544-4 , Abstract

Related entities 1. CNBHD, : 1 : 180 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CNBHD	[U-100% 15N]	0.2 ~ 0.8 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM
4	DTT	natural abundance	1 mM

2 2D 1H-15N HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	CNBHD	[U-100% 15N]	0.2 ~ 0.8 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	150 mM
4	DTT	natural abundance	1 mM

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
5	CNBHD	[U-100% 13C; U-100% 15N]	0.3 ~ 0.8 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	1 mM

4 3D HNCA

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
5	CNBHD	[U-100% 13C; U-100% 15N]	0.3 ~ 0.8 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	1 mM

5 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
5	CNBHD	[U-100% 13C; U-100% 15N]	0.3 ~ 0.8 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	1 mM

6 3D HNCACB

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
5	CNBHD	[U-100% 13C; U-100% 15N]	0.3 ~ 0.8 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	1 mM

7 3D HN(CO)CA

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
5	CNBHD	[U-100% 13C; U-100% 15N]	0.3 ~ 0.8 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	1 mM

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
5	CNBHD	[U-100% 13C; U-100% 15N]	0.3 ~ 0.8 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	1 mM

9 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
9	CNBHD	[U-100% 13C; U-100% 15N]	0.5 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	150 mM
12	DTT	natural abundance	1 mM

10 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
9	CNBHD	[U-100% 13C; U-100% 15N]	0.5 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium chloride	natural abundance	150 mM
12	DTT	natural abundance	1 mM

11 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
5	CNBHD	[U-100% 13C; U-100% 15N]	0.3 ~ 0.8 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	1 mM

12 3DCCONH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
5	CNBHD	[U-100% 13C; U-100% 15N]	0.3 ~ 0.8 mM
6	sodium phosphate	natural abundance	20 mM
7	sodium chloride	natural abundance	150 mM
8	DTT	natural abundance	1 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19621_2mhf.nef
Input source #2: Coordindates	2mhf.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-------100
MNKELLQLPLFESASRGCLRSLSLIIKTSFCAPGEFLIRQGDALQAIYFVCSGSMEVLKDNTVLAILGKGDLIGSDSLTKEQVIKTNANVKALTYCDLQY
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MNKELLQLPLFESASRGCLRSLSLIIKTSFCAPGEFLIRQGDALQAIYFVCSGSMEVLKDNTVLAILGKGDLIGSDSLTKEQVIKTNANVKALTYCDLQY

-------110-------120-------130-------140---
ISLKGLREVLRLYPEYAQKFVSEIQHDLTYNLREGLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||
ISLKGLREVLRLYPEYAQKFVSEIQHDLTYNLREGLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	143	0	0	100.0

Content subtype: combined_19621_2mhf.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1374		94.4 (chain: A, length: 143)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	1642 (1)	noe	94.4 (chain: A, length: 143)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	113 (1)	hbond	51.0 (chain: A, length: 143)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	262 (262)	.	93.7 (chain: A, length: 143)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 143, Sequence coverage: 94.4%
- Total number of assignments
  - ¹H chemical shifts: 683
  - ¹⁵N chemical shifts: 137
  - ¹³C chemical shifts: 554
- 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)
61	ASN	CG	178.282

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	878	683	77.8
¹⁵N chemical shifts	158	137	86.7
¹³C chemical shifts	665	553	83.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	292	272	93.2
¹⁵N chemical shifts	140	130	92.9
¹³C chemical shifts	286	262	91.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	586	411	70.1
¹⁵N chemical shifts	18	7	38.9
¹³C chemical shifts	379	291	76.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	94	75	79.8
¹³C chemical shifts	94	80	85.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	63	18	28.6
¹³C chemical shifts	63	11	17.5

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 143, Sequence coverage: 94.4%
- Total number of restraints: 1642
- Weight of restraints: 1.0 (1642)
- Potential type of restraints: square-well-parabolic (1642)
- Range of distance target values: 1.1, 3.0 (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: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 143, Sequence coverage: 51.0%
  - Total number of restraints: 113
  - Weight of restraints: 1.0 (113)
  - Potential type of restraints: square-well-parabolic (113)
  - Range of distance target values: 2.05, 3.05 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 143, Sequence coverage: 93.7%
- Total number of restraints: 262
- Total number of restraints per polymer type: 262
- Weight of restraints: 1.0 (262)
- Potential type of restraints: square-well-parabolic (262)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords assignment, cyclic-nucleotide binding homology domain, KCNH, NMR

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Found 1 Document (0.7 seconds)

BMRB: 19621

Sample #1

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. CNBHD, : 1 : 180 entities Detail

Experiments performed 12 experiments Detail

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NMR combined restraints 5 contents Detail