BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	83.7 % (609 of 728)	91.3 % (348 of 381)	71.9 % (200 of 278)	88.4 % (61 of 69)
Backbone	80.1 % (322 of 402)	95.1 % (135 of 142)	64.6 % (126 of 195)	93.8 % (61 of 65)
Sidechain	89.4 % (344 of 385)	89.1 % (213 of 239)	92.3 % (131 of 142)	0.0 % (0 of 4)
Aromatic	88.9 % (16 of 18)	88.9 % (8 of 9)	88.9 % (8 of 9)
Methyl	93.5 % (58 of 62)	93.5 % (29 of 31)	93.5 % (29 of 31)

1. Antibacterial factor-related peptide 2

MDIDFSTCAR MDVPILKKAA QGLCITSCSM QNCGTGSCKK RSGRPTCVCY RCANGGGDIP LGALIKRG

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	Antibacterial factor-2	[U-100% 15N]	1 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

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: 0.32 ppm, Outliers: 2 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: 0.32 ppm, Outliers: 2 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: -0.01 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5IX5, Strand ID: A Detail

Release date

2016-03-29

Citation

NMR structure of ABF-2 (antibacterial factor-2) from C. elegans and the interaction with membrane mimetic systems
Rumi, F., Kamiya, M., Umetsu, Y., Kikukawa, T., Demura, M., Aizawa, T.

Related entities 1. Antibacterial factor-related peptide 2, : 1 : 2 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	Antibacterial factor-2	[U-100% 15N]	1 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

2 3D HNCACB

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

3 3D CBCA(CO)NH

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

4 3D HNCA

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

5 3D H(CCO)NH

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

6 3D HBHA(CO)NH

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

7 3D HCCH-TOCSY

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

8 3D HCCH-COSY

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

9 3D 1H-15N NOESY

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	Antibacterial factor-2	[U-100% 15N]	1 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

10 3D 1H-13C NOESY

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

11 2D 1H-13C HSQC

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

12 2D 1H-13C HSQC aromatic

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

13 3D C(CO)NH

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

14 3D 1H-13C NOESY aromatic

Instrument

Bruker DRX - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.7, Details 1 mM [U-100% 13C; U-100% 15N] Antibacterial factor-2, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Antibacterial factor-2	[U-100% 13C; U-100% 15N]	1 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30039_5ix5.nef
Input source #2: Coordindates	5ix5.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:8:CYS:SG	A:38:CYS:SG	oxidized, CA 55.921, CB 40.692 ppm	oxidized, CA 53.877, CB 38.073 ppm	2.005
A:24:CYS:SG	A:47:CYS:SG	oxidized, CA 57.337, CB 35.923 ppm	oxidized, CA 55.274, CB 35.344 ppm	1.991
A:28:CYS:SG	A:49:CYS:SG	oxidized, CA 58.412, CB 36.576 ppm	oxidized, CA 51.827, CB 38.254 ppm	1.911
A:33:CYS:SG	A:52:CYS:SG	oxidized, CA 55.823, CB 46.612 ppm	oxidized, CA 56.548, CB 42.816 ppm	1.859

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--------
MDIDFSTCARMDVPILKKAAQGLCITSCSMQNCGTGSCKKRSGRPTCVCYRCANGGGDIPLGALIKRG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MDIDFSTCARMDVPILKKAAQGLCITSCSMQNCGTGSCKKRSGRPTCVCYRCANGGGDIPLGALIKRG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	68	0	0	100.0

Content subtype: combined_30039_5ix5.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_chemical_shifts_1	Warning	602		98.5 (chain: A, length: 68)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	891 (1)	noe	97.1 (chain: A, length: 68)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	Warning	76 (75)	.	85.3 (chain: A, length: 68)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 68, Sequence coverage: 98.5%
- Total number of assignments
  - ¹H chemical shifts: 346
  - ¹³C chemical shifts: 197
  - ¹⁵N chemical shifts: 59
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	381	346	90.8
¹³C chemical shifts	278	197	70.9
¹⁵N chemical shifts	74	59	79.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	142	133	93.7
¹³C chemical shifts	136	66	48.5
¹⁵N chemical shifts	65	59	90.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	239	213	89.1
¹³C chemical shifts	142	131	92.3
¹⁵N chemical shifts	9	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	29	85.3
¹³C chemical shifts	34	29	85.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	8	88.9
¹³C chemical shifts	9	8	88.9

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 68, Sequence coverage: 97.1%
- Total number of restraints: 891
- Weight of restraints: 1.0 (891)
- Potential type of restraints: upper-bound-parabolic (891)
- Range of distance target values: 2.4, 5.5 (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: DYANA/DIANA_dihedral_3
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 68, Sequence coverage: 85.3%
- Total number of restraints: 75
- Total number of restraints per polymer type: 75
- Weight of restraints: 1.0 (75)
- Potential type of restraints: square-well-parabolic (75)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords CYANA 2.1, antimicrobial peptide

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Found 1 Document (0.587 seconds)

BMRB: 30039

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Antibacterial factor-related peptide 2, : 1 : 2 entities Detail

Experiments performed 14 experiments Detail

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NMR combined restraints 4 contents Detail