BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	87.9 % (691 of 786)	98.1 % (418 of 426)	70.3 % (204 of 290)	98.6 % (69 of 70)
Backbone	97.3 % (354 of 364)	99.2 % (121 of 122)	95.6 % (174 of 182)	98.3 % (59 of 60)
Sidechain	82.0 % (395 of 482)	97.7 % (297 of 304)	52.4 % (88 of 168)	100.0 % (10 of 10)
Aromatic	52.0 % (26 of 50)	100.0 % (25 of 25)	0.0 % (0 of 24)	100.0 % (1 of 1)
Methyl	100.0 % (48 of 48)	100.0 % (24 of 24)	100.0 % (24 of 24)

1. EnHD

MDEKRPRTAF SSEQLARLKR EFNENRYLTE RRRQQLSSEL GLNEAQIKIW FQNKRAKIKK S

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 278 K, pH 5.7, Details 500uM engrailed, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O

#	Name	Isotope labeling	Concentration
1	entity	[U-15N]	0.5 mM
2	d-sodium acetate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 278 K, pH 5.7, Details 500uM engrailed, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O

#	Name	Isotope labeling	Concentration
6	entity	[U-13C; U-15N; ~70%-2H]	0.5 mM
7	d-sodium acetate	natural abundance	50 mM
8	sodium chloride	natural abundance	100 mM
9	H2O	natural abundance	93 %
10	D2O	natural abundance	7 %

LACS Plot; CA

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

Referencing offset: -0.04 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.04 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: 0.03 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: -0.93 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 25 models in PDB: 2JWT, Strand ID: A Detail

Order parameters

58 S² values in 1 lists
Pressure 1 atm, Temperature 298 K, pH 5.7 Detail

Coupling constant

45 J values in 1 lists
Field strength (¹H) 500 MHz, Pressure 1 atm, Temperature 278 K, pH 5.7 Detail

Release date

2008-02-21

Citation

Comparison of multiple crystal structures with NMR data for engrailed homeodomain
Religa, T.L.
J. Biomol. NMR (2008), 40, 189-202, PubMed 18274703 , DOI 10.1007/s10858-008-9223-9 , Abstract

Related entities 1. EnHD, : 1 : 1 : 7 : 291 entities Detail

Interaction partners 1. EnHD, : 10 interactors Detail

More details for 10 interactors identified by 1 citations

Experiments performed 5 experiments Detail

1 2D 1H-1H NOESY

Instrument

Bruker DRX500 - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 278 K, pH 5.7, Details 500uM engrailed, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O

#	Name	Isotope labeling	Concentration
1	entity	[U-15N]	0.5 mM
2	d-sodium acetate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

2 3D HNHA

Instrument

Bruker DRX500 - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 278 K, pH 5.7, Details 500uM engrailed, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O

#	Name	Isotope labeling	Concentration
1	entity	[U-15N]	0.5 mM
2	d-sodium acetate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

3 3D CBCA(CO)NH

Instrument

Bruker DRX500 - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 278 K, pH 5.7, Details 500uM engrailed, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O

#	Name	Isotope labeling	Concentration
6	entity	[U-13C; U-15N; ~70%-2H]	0.5 mM
7	d-sodium acetate	natural abundance	50 mM
8	sodium chloride	natural abundance	100 mM
9	H2O	natural abundance	93 %
10	D2O	natural abundance	7 %

4 Sidechain relaxation experiments

Instrument

Bruker DRX500 - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 500uM engrailed, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O

#	Name	Isotope labeling	Concentration
6	entity	[U-13C; U-15N; ~70%-2H]	0.5 mM
7	d-sodium acetate	natural abundance	50 mM
8	sodium chloride	natural abundance	100 mM
9	H2O	natural abundance	93 %
10	D2O	natural abundance	7 %

5 Backbone relaxation experiments

Instrument

Bruker DRX500 - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 500uM engrailed, 50mM d-acetate, 100 mM NaCl, pH 5.7, 93%H2O / 7% D2O

#	Name	Isotope labeling	Concentration
6	entity	[U-13C; U-15N; ~70%-2H]	0.5 mM
7	d-sodium acetate	natural abundance	50 mM
8	sodium chloride	natural abundance	100 mM
9	H2O	natural abundance	93 %
10	D2O	natural abundance	7 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_15536_2jwt.nef
Input source #2: Coordindates	2jwt.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

-0--------10--------20--------30--------40--------50---------
MDEKRPRTAFSSEQLARLKREFNENRYLTERRRQQLSSELGLNEAQIKIWFQNKRAKIKKS
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MDEKRPRTAFSSEQLARLKREFNENRYLTERRRQQLSSELGLNEAQIKIWFQNKRAKIKKS
--------10--------20--------30--------40--------50--------60-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	61	0	0	100.0

Content subtype: combined_15536_2jwt.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	709		100.0 (chain: A, length: 61)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1012 (1)	noe	96.7 (chain: A, length: 61)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	60 (1)	hbond	62.3 (chain: A, length: 61)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 441
  - ¹³C chemical shifts: 199
  - ¹⁵N chemical shifts: 69
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	426	417	97.9
¹³C chemical shifts	290	199	68.6
¹⁵N chemical shifts	79	69	87.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	122	120	98.4
¹³C chemical shifts	122	113	92.6
¹⁵N chemical shifts	60	59	98.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	304	297	97.7
¹³C chemical shifts	168	86	51.2
¹⁵N chemical shifts	19	10	52.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	24	96.0
¹³C chemical shifts	25	24	96.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	25	100.0
¹³C chemical shifts	24	0	0.0
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 96.7%
- Total number of restraints: 1012
- Weight of restraints: 1.0 (1012)
- Potential type of restraints: square-well-parabolic (1012)
- Range of distance target values: 2.25, 3.65 (Å)
- Histogram of 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: 61, Sequence coverage: 62.3%
  - Total number of restraints: 60
  - Weight of restraints: 1.0 (60)
  - Potential type of restraints: square-well-parabolic (60)
  - Range of distance target values: 1.95, 2.9 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Keywords homeodomain

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Found 1 Document (0.883 seconds)

BMRB: 15536

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. EnHD, : 1 : 1 : 7 : 291 entities Detail

Interaction partners 1. EnHD, : 10 interactors Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail