BMRBj - BMREntryMaster

	Total	¹H
All	95.5 % (317 of 332)	95.5 % (317 of 332)
Backbone	98.3 % (113 of 115)	98.3 % (113 of 115)
Sidechain	94.0 % (204 of 217)	94.0 % (204 of 217)
Aromatic	79.4 % (27 of 34)	79.4 % (27 of 34)
Methyl	100.0 % (14 of 14)	100.0 % (14 of 14)

1. Huwentoxin-xi

IDTCRLPSDR GRCKASFERW YFNGRTCAKF IYGGCGGNGN KFPTQDACMK RCAKA

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	Huwentoxin-xi	natural abundance		5 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
2	Huwentoxin-xi	[U-100% 15N]		5 mM

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

Release date

2008-03-12

Citation

Nuclear magnetic resonance studies on huwentoxin-XI from the Chinese bird spider Ornithoctonus huwena: 15N labeling and sequence-specific 1H, 15N nuclear magnetic resonance assignments
Peng, K., Lin, Y., Liang, S.
Acta Biochim. Biophys. Sin. (Shanghai). (2006), 38, 457-466, PubMed 16820861 , DOI: , Abstract

Related entities 1. Huwentoxin-xi, : 1 : 1 : 392 entities Detail

Experiments performed 6 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15382_2jot.nef
Input source #2: Coordindates	2jot.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	Error

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:4:CYS:SG	A:52:CYS:SG	unknown	unknown	2.032
A:13:CYS:SG	A:35:CYS:SG	unknown	unknown	2.03
A:27:CYS:SG	A:48:CYS:SG	unknown	unknown	2.03

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-----
IDTCRLPSDRGRCKASFERWYFNGRTCAKFIYGGCGGNGNKFPTQEACMKRCAKA
|||||||||||||||||||||||||||||||||||||||||||||||||||||||
IDTCRLPSDRGRCKASFERWYFNGRTCAKFIYGGCGGNGNKFPTQEACMKRCAKA

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	55	0	0	100.0

Content subtype: combined_15382_2jot.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Error	344		98.2 (chain: A, length: 55)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2259 (1)	noe	100.0 (chain: A, length: 55)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	60 (1)	hbond	65.5 (chain: A, length: 55)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	44 (44)	.	96.4 (chain: A, length: 55)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Error
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 55, Sequence coverage: 98.2%
- Total number of assignments
  - ¹H chemical shifts: 344
- Completeness of assignments
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

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: 55, Sequence coverage: 100.0%
- Total number of restraints: 2259
- Weight of restraints: 1.0 (2259)
- Potential type of restraints: square-well-parabolic (2259)
- Range of distance target values: 2.15, 5.8 (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_4
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 55, Sequence coverage: 65.5%
  - 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, 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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 55, Sequence coverage: 96.4%
- Total number of restraints: 44
- Total number of restraints per polymer type: 44
- Weight of restraints: 1.0 (44)
- Potential type of restraints: square-well-parabolic (44)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Proteinase inhibitor

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BMRB: 15382

Sample #1

Sample #2

Related entities 1. Huwentoxin-xi, : 1 : 1 : 392 entities Detail

Experiments performed 6 experiments Detail

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NMR combined restraints 5 contents Detail