BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	95.5 % (909 of 952)	94.9 % (448 of 472)	96.2 % (377 of 392)	95.5 % (84 of 88)
Backbone	95.5 % (508 of 532)	93.3 % (168 of 180)	97.0 % (258 of 266)	95.3 % (82 of 86)
Sidechain	94.5 % (478 of 506)	94.5 % (276 of 292)	94.3 % (200 of 212)	100.0 % (2 of 2)
Aromatic	76.8 % (43 of 56)	78.6 % (22 of 28)	73.1 % (19 of 26)	100.0 % (2 of 2)
Methyl	100.0 % (148 of 148)	100.0 % (74 of 74)	100.0 % (74 of 74)

1. entity

GHMSDLSTAP TLDSLRVWLV DCVAGHLGLD AATIATDLPL TSYGLDSVYA LSIAAELEDH LDVSLDPTLI WDHPTIDALS TALVAELRSA

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity	[U-15N]	0.5 mM
2	D2O	[U-2H]	10 %
3	H2O	natural abundance	90 %
4	sodium azide	natural abundance	0.03 %
5	potassium chloride	natural abundance	100 mM
6	DTT	natural abundance	10 mM
7	DSS	natural abundance	0.5 mM
8	potassium phosphate	natural abundance	50 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
9	entity	[U-13C; U-15N]	0.5 mM
10	potassium chloride	natural abundance	100 mM
11	DTT	natural abundance	10 mM
12	sodium azide	natural abundance	0.03 %
13	D2O	[U-2H]	10 %
14	H2O	natural abundance	90 %
15	DSS	natural abundance	0.5 mM
16	potassium phosphate	natural abundance	50 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
17	entity	[U-13C; U-15N]	0.5 mM
18	potassium phosphate	natural abundance	50 mM
19	potassium chloride	natural abundance	100 mM
20	DTT	natural abundance	10 mM
21	sodium azide	natural abundance	0.03 %
22	DSS	natural abundance	0.5 mM
23	D2O	[U-2H]	100 %

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
24	entity	natural abundance	1 mM
25	potassium phosphate	natural abundance	50 mM
26	potassium chloride	natural abundance	100 mM
27	sodium azide	natural abundance	0.03 %
28	DTT	natural abundance	10 mM
29	DSS	natural abundance	0.5 mM
30	D2O	[U-2H]	100 %

Sample #5

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
31	entity	[U-15N]	0.5 mM
32	D2O	[U-2H]	10 %
33	H2O	natural abundance	90 %
34	potassium chloride	natural abundance	130 mM
35	potassium phosphate	natural abundance	50 mM
36	DTT	natural abundance	10 mM
37	DSS	natural abundance	0.5 mM
38	PMSF	natural abundance	0.03 %
39	Pf1 phage	natural abundance	15 mg/mL

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.07 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.07 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.04 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.28 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 30 models in PDB: 2N98, Strand ID: A Detail

Release date

2016-11-13

Citation

Structural and dynamic characterization of a freestanding acyl carrier protein involved in the biosynthesis of cyclic lipopeptide antibiotics
Paul, S., Ishida, H., Nguyen, L.T., Liu, Z., Vogel, H.J.
Protein Sci. (2017), 26, 946-959, PubMed 28187530 , DOI 10.1002/pro.3138 , Abstract

Related entities 1. acyl carrier protein LipD, : 1 : 38 entities Detail

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity	[U-15N]	0.5 mM
2	D2O	[U-2H]	10 %
3	H2O	natural abundance	90 %
4	sodium azide	natural abundance	0.03 %
5	potassium chloride	natural abundance	100 mM
6	DTT	natural abundance	10 mM
7	DSS	natural abundance	0.5 mM
8	potassium phosphate	natural abundance	50 mM

2 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
9	entity	[U-13C; U-15N]	0.5 mM
10	potassium chloride	natural abundance	100 mM
11	DTT	natural abundance	10 mM
12	sodium azide	natural abundance	0.03 %
13	D2O	[U-2H]	10 %
14	H2O	natural abundance	90 %
15	DSS	natural abundance	0.5 mM
16	potassium phosphate	natural abundance	50 mM

3 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
9	entity	[U-13C; U-15N]	0.5 mM
10	potassium chloride	natural abundance	100 mM
11	DTT	natural abundance	10 mM
12	sodium azide	natural abundance	0.03 %
13	D2O	[U-2H]	10 %
14	H2O	natural abundance	90 %
15	DSS	natural abundance	0.5 mM
16	potassium phosphate	natural abundance	50 mM

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
9	entity	[U-13C; U-15N]	0.5 mM
10	potassium chloride	natural abundance	100 mM
11	DTT	natural abundance	10 mM
12	sodium azide	natural abundance	0.03 %
13	D2O	[U-2H]	10 %
14	H2O	natural abundance	90 %
15	DSS	natural abundance	0.5 mM
16	potassium phosphate	natural abundance	50 mM

5 3D HN(CA)CO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
9	entity	[U-13C; U-15N]	0.5 mM
10	potassium chloride	natural abundance	100 mM
11	DTT	natural abundance	10 mM
12	sodium azide	natural abundance	0.03 %
13	D2O	[U-2H]	10 %
14	H2O	natural abundance	90 %
15	DSS	natural abundance	0.5 mM
16	potassium phosphate	natural abundance	50 mM

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
9	entity	[U-13C; U-15N]	0.5 mM
10	potassium chloride	natural abundance	100 mM
11	DTT	natural abundance	10 mM
12	sodium azide	natural abundance	0.03 %
13	D2O	[U-2H]	10 %
14	H2O	natural abundance	90 %
15	DSS	natural abundance	0.5 mM
16	potassium phosphate	natural abundance	50 mM

7 3D H(CCO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
9	entity	[U-13C; U-15N]	0.5 mM
10	potassium chloride	natural abundance	100 mM
11	DTT	natural abundance	10 mM
12	sodium azide	natural abundance	0.03 %
13	D2O	[U-2H]	10 %
14	H2O	natural abundance	90 %
15	DSS	natural abundance	0.5 mM
16	potassium phosphate	natural abundance	50 mM

8 3D C(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
9	entity	[U-13C; U-15N]	0.5 mM
10	potassium chloride	natural abundance	100 mM
11	DTT	natural abundance	10 mM
12	sodium azide	natural abundance	0.03 %
13	D2O	[U-2H]	10 %
14	H2O	natural abundance	90 %
15	DSS	natural abundance	0.5 mM
16	potassium phosphate	natural abundance	50 mM

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity	[U-15N]	0.5 mM
2	D2O	[U-2H]	10 %
3	H2O	natural abundance	90 %
4	sodium azide	natural abundance	0.03 %
5	potassium chloride	natural abundance	100 mM
6	DTT	natural abundance	10 mM
7	DSS	natural abundance	0.5 mM
8	potassium phosphate	natural abundance	50 mM

10 3D 1H-13C NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4

#	Name	Isotope labeling	Concentration
17	entity	[U-13C; U-15N]	0.5 mM
18	potassium phosphate	natural abundance	50 mM
19	potassium chloride	natural abundance	100 mM
20	DTT	natural abundance	10 mM
21	sodium azide	natural abundance	0.03 %
22	DSS	natural abundance	0.5 mM
23	D2O	[U-2H]	100 %

11 2D 1H-1H TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4

#	Name	Isotope labeling	Concentration
24	entity	natural abundance	1 mM
25	potassium phosphate	natural abundance	50 mM
26	potassium chloride	natural abundance	100 mM
27	sodium azide	natural abundance	0.03 %
28	DTT	natural abundance	10 mM
29	DSS	natural abundance	0.5 mM
30	D2O	[U-2H]	100 %

12 2D DQF-COSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4

#	Name	Isotope labeling	Concentration
24	entity	natural abundance	1 mM
25	potassium phosphate	natural abundance	50 mM
26	potassium chloride	natural abundance	100 mM
27	sodium azide	natural abundance	0.03 %
28	DTT	natural abundance	10 mM
29	DSS	natural abundance	0.5 mM
30	D2O	[U-2H]	100 %

13 2D 1H-1H NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4

#	Name	Isotope labeling	Concentration
24	entity	natural abundance	1 mM
25	potassium phosphate	natural abundance	50 mM
26	potassium chloride	natural abundance	100 mM
27	sodium azide	natural abundance	0.03 %
28	DTT	natural abundance	10 mM
29	DSS	natural abundance	0.5 mM
30	D2O	[U-2H]	100 %

14 IPAP-1H-15N-HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K

#	Name	Isotope labeling	Concentration
31	entity	[U-15N]	0.5 mM
32	D2O	[U-2H]	10 %
33	H2O	natural abundance	90 %
34	potassium chloride	natural abundance	130 mM
35	potassium phosphate	natural abundance	50 mM
36	DTT	natural abundance	10 mM
37	DSS	natural abundance	0.5 mM
38	PMSF	natural abundance	0.03 %
39	Pf1 phage	natural abundance	15 mg/mL

15 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 297 K, pH 6.4

#	Name	Isotope labeling	Concentration
17	entity	[U-13C; U-15N]	0.5 mM
18	potassium phosphate	natural abundance	50 mM
19	potassium chloride	natural abundance	100 mM
20	DTT	natural abundance	10 mM
21	sodium azide	natural abundance	0.03 %
22	DSS	natural abundance	0.5 mM
23	D2O	[U-2H]	100 %

16 IPAP-1H-15N-HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity	[U-15N]	0.5 mM
2	D2O	[U-2H]	10 %
3	H2O	natural abundance	90 %
4	sodium azide	natural abundance	0.03 %
5	potassium chloride	natural abundance	100 mM
6	DTT	natural abundance	10 mM
7	DSS	natural abundance	0.5 mM
8	potassium phosphate	natural abundance	50 mM

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_25886_2n98.nef
Input source #2: Coordindates	2n98.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
GHMSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GHMSDLSTAPTLDSLRVWLVDCVAGHLGLDAATIATDLPLTSYGLDSVYALSIAAELEDHLDVSLDPTLIWDHPTIDALSTALVAELRSA

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	90	0	0	100.0

Content subtype: combined_25886_2n98.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	911		97.8 (chain: A, length: 90)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	1955 (1)	noe	97.8 (chain: A, length: 90)
2	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	60 (1)	hbond	51.1 (chain: A, length: 90)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	142 (142)	.	87.8 (chain: A, length: 90)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_3	OK	83 (83)	.	92.2 (chain: A, length: 90)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 90, Sequence coverage: 97.8%
- Total number of assignments
  - ¹H chemical shifts: 451
  - ¹³C chemical shifts: 375
  - ¹⁵N chemical shifts: 85
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
8	THR	HG1	1.123
81	THR	HG1	1.23

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	472	449	95.1
¹³C chemical shifts	392	375	95.7
¹⁵N chemical shifts	90	85	94.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	180	174	96.7
¹³C chemical shifts	180	176	97.8
¹⁵N chemical shifts	86	83	96.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	292	275	94.2
¹³C chemical shifts	212	199	93.9
¹⁵N chemical shifts	4	2	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	75	74	98.7
¹³C chemical shifts	75	74	98.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	28	22	78.6
¹³C chemical shifts	26	19	73.1
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 90, Sequence coverage: 97.8%
- Total number of restraints: 1955
- Weight of restraints: 1.0 (1955)
- Potential type of restraints: square-well-parabolic (1955)
- Range of distance target values: 0.78, 3.25 (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_5
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 90, Sequence coverage: 51.1%
  - Total number of restraints: 60
  - Weight of restraints: 1.0 (60)
  - Potential type of restraints: square-well-parabolic (60)
  - Range of distance target values: 1.0, 1.5 (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_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 90, Sequence coverage: 87.8%
- Total number of restraints: 142
- Total number of restraints per polymer type: 142
- Weight of restraints: 1.0 (142)
- Potential type of restraints: square-well-parabolic (142)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 90, Sequence coverage: 92.2%
- Total number of restraints: 83
- Potential type of restraints: undefined (83)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords acyl carrier protein

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Found 1 Document (0.797 seconds)

BMRB: 25886

Sample #1

Sample #2

Sample #3

Sample #4

Sample #5

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. acyl carrier protein LipD, : 1 : 38 entities Detail

Experiments performed 16 experiments Detail

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NMR combined restraints 6 contents Detail