BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	84.5 % (850 of 1006)	79.2 % (419 of 529)	91.6 % (351 of 383)	85.1 % (80 of 94)
Backbone	95.5 % (464 of 486)	93.9 % (154 of 164)	96.3 % (234 of 243)	96.2 % (76 of 79)
Sidechain	77.3 % (463 of 599)	72.6 % (265 of 365)	88.6 % (194 of 219)	26.7 % (4 of 15)
Aromatic	69.5 % (57 of 82)	70.7 % (29 of 41)	65.8 % (25 of 38)	100.0 % (3 of 3)
Methyl	97.9 % (92 of 94)	97.9 % (46 of 47)	97.9 % (46 of 47)

1. Siderophore yersiniabactin

GTDNRHAADY QQLRERLIQE LNLTPQQLHE ESNLIQAGLD SIRLMRWLHW FRKNGYRLTL RELYAAPTLA AWNQLMLSRS PE

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	apo-ArCP	[U-99% 15N]	0.25 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 6.80, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	apo-ArCP	[U-99% 13C; U-99% 15N]	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	apo-ArCP	[U-99% 13C; U-99% 15N]		0.25 mM
8	D2O	natural abundance		100 %

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: 0.19 ppm, Outliers: 1 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: 0.19 ppm, Outliers: 1 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: 0.02 ppm, Outliers: 1 Detail

LACS Plot; CO

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: -0.21 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2016-11-17

Citation

Molecular impact of covalent modifications on nonribosomal peptide synthetase carrier protein communication
Goodrich, A.C., Meyers, D.J., Frueh, D.P.
J. Biol. Chem. (2017), 292, 10002-10013, PubMed 28455448 , DOI 10.1074/jbc.M116.766220 , Abstract

Related entities 1. Siderophore yersiniabactin, : 1 : 2 : 30 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	apo-ArCP	[U-99% 15N]	0.25 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	apo-ArCP	[U-99% 13C; U-99% 15N]	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

3 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.4, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	apo-ArCP	[U-99% 13C; U-99% 15N]		0.25 mM
8	D2O	natural abundance		100 %

4 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	apo-ArCP	[U-99% 15N]	0.25 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

5 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.4, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	apo-ArCP	[U-99% 13C; U-99% 15N]		0.25 mM
8	D2O	natural abundance		100 %

6 3D HNCO

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	apo-ArCP	[U-99% 13C; U-99% 15N]	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

7 3D HNCA

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	apo-ArCP	[U-99% 13C; U-99% 15N]	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

8 3D HN(CA)CB

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	apo-ArCP	[U-99% 13C; U-99% 15N]	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

9 3D H(CCCO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	apo-ArCP	[U-99% 13C; U-99% 15N]	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

10 3D HN(CA)CO

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	apo-ArCP	[U-99% 13C; U-99% 15N]	0.25 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

11 2D hbCBcgcdHD

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.4, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	apo-ArCP	[U-99% 13C; U-99% 15N]		0.25 mM
8	D2O	natural abundance		100 %

12 2D hbCBcgcdceHE

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.4, Details 0.25 mM [U-99% 13C; U-99% 15N] apo-ArCP, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	apo-ArCP	[U-99% 13C; U-99% 15N]		0.25 mM
8	D2O	natural abundance		100 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30199_5ttb.nef
Input source #2: Coordindates	5ttb.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

-------20--------30--------40--------50--------60--------70--------80--------90---
GTDNRHAADYQQLRERLIQELNLTPQQLHEESNLIQAGLDSIRLMRWLHWFRKNGYRLTLRELYAAPTLAAWNQLMLSRSPE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GTDNRHAADYQQLRERLIQELNLTPQQLHEESNLIQAGLDSIRLMRWLHWFRKNGYRLTLRELYAAPTLAAWNQLMLSRSPE
--------10--------20--------30--------40--------50--------60--------70--------80--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	82	0	0	100.0

Content subtype: combined_30199_5ttb.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	844		96.3 (chain: A, length: 82)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	1819 (1)	noe	95.1 (chain: A, length: 82)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	141 (141)	.	95.1 (chain: A, length: 82)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 96.3%
- Total number of assignments
  - ¹H chemical shifts: 416
  - ¹³C chemical shifts: 349
  - ¹⁵N chemical shifts: 79
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Tautomeric state of HIS
- 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	529	416	78.6
¹³C chemical shifts	383	349	91.1
¹⁵N chemical shifts	103	79	76.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	164	154	93.9
¹³C chemical shifts	164	157	95.7
¹⁵N chemical shifts	79	76	96.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	365	262	71.8
¹³C chemical shifts	219	192	87.7
¹⁵N chemical shifts	24	3	12.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	48	98.0
¹³C chemical shifts	49	48	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	29	70.7
¹³C chemical shifts	38	25	65.8
¹⁵N chemical shifts	3	3	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 95.1%
- Total number of restraints: 1819
- Weight of restraints: 1.0 (1819)
- Potential type of restraints: upper-bound-parabolic (1819)
- Range of distance target values: 2.12, 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: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 95.1%
- Total number of restraints: 141
- Total number of restraints per polymer type: 141
- Weight of restraints: 1.0 (141)
- Potential type of restraints: square-well-parabolic (141)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords LIGASE, apo carrier protein, nonribosomal peptide synthetase

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Found 1 Document (0.81 seconds)

BMRB: 30199

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Siderophore yersiniabactin, : 1 : 2 : 30 entities Detail

Experiments performed 12 experiments Detail

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NMR combined restraints 4 contents Detail