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BMRB: 27141

6OVM

1H, 13C, and 15N Chemical Shift Assignments for the N-terminal Signaling Domain of the Pseudomonas capeferrum TonB-dependent Transducer PupB

Authors

Jensen, J.L., Colbert, C.L.

Assembly

PupB-NTSD monomer

Entity

1. PupB-NTSD monomer (polymer, Thiol state: not present), 82 monomers, 8100.848 Da Detail

GSAQADFDIP AGPLAPALAH FGQSAHILLS YPTALTEGRS TSGLAGRFDI DQGLAILLAG TGLEASRGAN ASYSLQASAS TG

Formula weight

8100.848 Da

Source organism

Pseudomonas capeferrum

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 92.6 %, Completeness (bb): 96.9 % Detail

Polymer type: polypeptide(D)

	Total	¹H	¹³C	¹⁵N
All	92.6 % (775 of 837)	91.0 % (384 of 422)	93.1 % (309 of 332)	98.8 % (82 of 83)
Backbone	96.9 % (469 of 484)	95.9 % (164 of 171)	97.0 % (228 of 235)	98.7 % (77 of 78)
Sidechain	88.9 % (377 of 424)	87.6 % (220 of 251)	90.5 % (152 of 168)	100.0 % (5 of 5)
Aromatic	87.0 % (47 of 54)	92.6 % (25 of 27)	81.5 % (22 of 27)
Methyl	84.3 % (86 of 102)	88.2 % (45 of 51)	80.4 % (41 of 51)

1. PupB-NTSD

GSAQADFDIP AGPLAPALAH FGQSAHILLS YPTALTEGRS TSGLAGRFDI DQGLAILLAG TGLEASRGAN ASYSLQASAS TG

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

LACS Plot; CA

Referencing offset: 0.07 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.07 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

Referencing offset: 0.0 ppm, Outliers: 3 Detail

Release date

2017-06-18

Citation

NMR assignments of the N-terminal signaling domain of the TonB-dependent outer membrane transducer PupB
Jensen, J.L., Wu, Q., Colbert, C.L.
Biomol. NMR Assign. (2017), 12, 91-94, PubMed 29071576 , DOI 10.1007/s12104-017-9785-0 , Abstract

Related entities 1. PupB-NTSD monomer, : 1 : 1 : 1 : 26 entities Detail

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

3 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

4 2D 1H-13C HSQC aromatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

5 2D 1H-1H NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

6 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

7 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

8 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

9 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

10 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

11 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

12 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

13 3D HNHA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

14 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

15 3D 1H-13C NOESY aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

16 3D 1H-13C NOESY aromatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.0, Details 50 mM Sodium phosphate pH 6.0, 100 mM NaCl

#	Name	Isotope labeling	Type	Concentration
1	PupB-NTSD	[U-15N]		1 mM
2	PupB-NTSD	[U-13C; U-15N]		0.5 mM
3	sodium phosphate	natural abundance		50 mM
4	sodium chloride	natural abundance		100 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr27141_3.str
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

Content subtype: bmr27141_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	884		100.0 (chain: 1, length: 82)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 82, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 493
  - ¹³C chemical shifts: 309
  - ¹⁵N chemical shifts: 82
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1