BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	94.8 % (1190 of 1255)	94.1 % (607 of 645)	95.1 % (463 of 487)	97.6 % (120 of 123)
Backbone	96.0 % (647 of 674)	97.0 % (225 of 232)	94.6 % (313 of 331)	98.2 % (109 of 111)
Sidechain	94.5 % (648 of 686)	92.5 % (382 of 413)	97.7 % (255 of 261)	91.7 % (11 of 12)
Aromatic	92.7 % (102 of 110)	92.7 % (51 of 55)	92.2 % (47 of 51)	100.0 % (4 of 4)
Methyl	100.0 % (116 of 116)	100.0 % (58 of 58)	100.0 % (58 of 58)

1. UNCHARACTERIZED PROTEIN

GSHMTTQRYL LDELETADML EIDGLHAWRF ELNENLLDQA DLAAEADQPF ASEDWVLAVE SLDGRTRREW RFSYNAVMEA EPQADGESWR LTTGEGAYQL RCLGAVSASG EDE

Show sample condition

Sample #1

Solvent system 90% H2O 10% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.000, Details 1.6 mM, 13C, 15N labelled

#	Name	Isotope labeling	Type	Concentration
1	UNCHARACTERIZED PROTEIN	[U-13C; U-15N]		1.6 mM

Sample #2

Solvent system 100% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.000, Details 1.6 mM, 13C, 15N labelled

#	Name	Isotope labeling	Type	Concentration
2	UNCHARACTERIZED PROTEIN	[U-13C; U-15N]		1.6 mM

Sample #3

Solvent system 100% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.000, Details 1.6 mM, unlabelled

#	Name	Isotope labeling	Type	Concentration
3	UNCHARACTERIZED PROTEIN	natural abundance		1.6 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	protons	4.7 ppm	internal	indirect	1.0

Referencing offset: -0.15 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	protons	4.7 ppm	internal	indirect	1.0

Referencing offset: -0.15 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	protons	4.7 ppm	internal	indirect	1.0

Referencing offset: 0.01 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	protons	4.7 ppm	internal	indirect	1.0

Referencing offset: 0.1 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 22 models in PDB: 4CSQ, Strand ID: A Detail

Release date

2014-03-10

Citation

NMR SOLUTION STRUCTURE OF PA3793 FROM PSEUDOMONAS
Schneider, G., Schnell, R., Mayzel, M., Karlsson, G.B.
Not known

Related entities 1. PA3793 from Pseudomonas aeruginosa, : 1 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_19848_4csq.nef
Input source #2: Coordindates	4csq.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
GSHMTTQRYLLDELETADMLEIDGLHAWRFELNENLLDQADLAAEADQPFASEDWVLAVESLDGRTRREWRFSYNAVMEAEPQADGESWRLTTGEGAYQL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMTTQRYLLDELETADMLEIDGLHAWRFELNENLLDQADLAAEADQPFASEDWVLAVESLDGRTRREWRFSYNAVMEAEPQADGESWRLTTGEGAYQL

-------110---
RCLGAVSASGEDE
|||||||||||||
RCLGAVSASGEDE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	113	0	0	100.0

Content subtype: combined_19848_4csq.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list	Warning	1189		99.1 (chain: A, length: 113)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	2833 (1)	noe	98.2 (chain: A, length: 113)
2	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	82 (1)	hbond	52.2 (chain: A, length: 113)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_4	OK	171 (171)	.	85.0 (chain: A, length: 113)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 113, Sequence coverage: 99.1%
- Total number of assignments
  - ¹³C chemical shifts: 462
  - ¹H chemical shifts: 607
  - ¹⁵N chemical shifts: 120
- 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 (%)
¹³C chemical shifts	487	462	94.9
¹H chemical shifts	645	607	94.1
¹⁵N chemical shifts	131	120	91.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	226	207	91.6
¹H chemical shifts	232	225	97.0
¹⁵N chemical shifts	111	109	98.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	261	255	97.7
¹H chemical shifts	413	382	92.5
¹⁵N chemical shifts	20	11	55.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	61	61	100.0
¹H chemical shifts	61	61	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	51	47	92.2
¹H chemical shifts	55	51	92.7
¹⁵N chemical shifts	4	4	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 113, Sequence coverage: 98.2%
- Total number of restraints: 2824
- Weight of restraints: 1.0 (2824)
- Potential type of restraints: upper-bound-parabolic (2824)
- Range of distance target values: 0.0, 7.0 (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: DYANA/DIANA_distance_constraints_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 113, Sequence coverage: 52.2%
  - Total number of restraints: 82
  - Weight of restraints: 1.0 (82)
  - Potential type of restraints: upper-bound-parabolic (82)
  - Range of distance target values: 2.0, 3.0 (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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 113, Sequence coverage: 85.0%
- Total number of restraints: 171
- Total number of restraints per polymer type: 171
- Weight of restraints: 1.0 (171)
- Potential type of restraints: square-well-parabolic (171)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords PH-fold, PUTATIVE PROTEIN, Pseudomonas aeruginosa (putative protein), STRUCTURAL PROTEIN

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Found 1 Document (0.729 seconds)

BMRB: 19848

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. PA3793 from Pseudomonas aeruginosa, : 1 entities Detail

Experiments performed 6 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail