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BMRB: 17754

2LFI

Solution NMR structure of a MucBP domain (fragment 187-294) of the protein LBA1460 from Lactobacillus acidophilus, Northeast structural genomics consortium target LaR80A

Authors

Feldmann, E.A., Ramelot, T.A., Yang, Y., Ciccosanti, C., Janjua, H., Nair, R., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Assembly

MucBP

Entity

1. MucBP (polymer, Thiol state: not present), 366 monomers, 41896.13 Da Detail

MIEPIKRTQV VTQTIHYRYE DGAVAHDDHV VSLIFTQSGK RDLTNGKEIW DSKWSLTQTF EALPSPVIIG YTADKPMVGP DEVTVDSKNF LDKQNREETV IYSANTITQN KKDGLEHHHH HHMIEPIKRT QVVTQTIHYR YEDGAVAHDD HVVSLIFTQS GKRDLTNGKE IWDSKWSLTQ TFEALPSPVI IGYTADKPMV GPDEVTVDSK NFLDKQNREE TVIYSANTIT QNKKDGLEHH HHHHMIEPIK RTQVVTQTIH YRYEDGAVAH DDHVVSLIFT QSGKRDLTNG KEIWDSKWSL TQTFEALPSP VIIGYTADKP MVGPDEVTVD SKNFLDKQNR EETVIYSANT ITQNKKDGLE HHHHHH

Formula weight

41896.13 Da

Source organism

Lactobacillus acidophilus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 47.5 %, Completeness: 39.8 %, Completeness (bb): 43.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	39.8 % (1702 of 4281)	39.7 % (878 of 2214)	38.8 % (650 of 1677)	44.6 % (174 of 390)
Backbone	43.1 % (933 of 2166)	44.2 % (325 of 735)	41.4 % (447 of 1080)	45.9 % (161 of 351)
Sidechain	37.2 % (916 of 2463)	37.4 % (553 of 1479)	37.0 % (350 of 945)	33.3 % (13 of 39)
Aromatic	24.3 % (89 of 366)	25.7 % (47 of 183)	22.6 % (40 of 177)	33.3 % (2 of 6)
Methyl	43.5 % (175 of 402)	44.3 % (89 of 201)	42.8 % (86 of 201)

1. MucBP

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MucBP	U-100% 15N and 5% 13C biosynthetically directed	1.2 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O	natural abundance	10 %
16	H2O	natural abundance	90 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	MucBP	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

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: -0.09 ppm, Outliers: 1 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: -0.09 ppm, Outliers: 1 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: 0.03 ppm, Outliers: 1 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: 0.46 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2011-08-02

Citation

Solution NMR structure of a MucBP domain (fragment 187-294) of the protein LBA1460 from Lactobacillus acidophilus, Northeast structural genomics consortium target LaR80A
Feldmann, E.A., Ramelot, T.A., Yang, Y.A., Wang, H., Ciccosanti, C., Janjua, H., Nair, R., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.
Not known

Experiments performed 21 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

4 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	MucBP	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

5 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	MucBP	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

6 2D 1H-13C HSQC-CT

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MucBP	U-100% 15N and 5% 13C biosynthetically directed	1.2 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O	natural abundance	10 %
16	H2O	natural abundance	90 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

8 3D 1H-13C NUS NOESY_aliph

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

9 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

10 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

11 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

12 3D 1H-13C NOESY_arom

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

13 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

14 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

15 3D C(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

16 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	MucBP	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

17 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

18 3D CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	MucBP	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

19 4D CC-NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	MucBP	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

20 2D 1H-13C HSQC-aromatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MucBP	[U-100% 13C; U-100% 15N]	1.2 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	D2O	natural abundance	10 %
8	H2O	natural abundance	90 %

21 2D 1H-15N HSQC_His

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MucBP	U-100% 15N and 5% 13C biosynthetically directed	1.2 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	D2O	natural abundance	10 %
16	H2O	natural abundance	90 %

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_17754_2lfi.nef
Input source #2: Coordindates	2lfi.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
MIEPIKRTQVVTQTIHYRYEDGAVAHDDHVVSLIFTQSGKRDLTNGKEIWDSKWSLTQTFEALPSPVIIGYTADKPMVGPDEVTVDSKNFLDKQNREETV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MIEPIKRTQVVTQTIHYRYEDGAVAHDDHVVSLIFTQSGKRDLTNGKEIWDSKWSLTQTFEALPSPVIIGYTADKPMVGPDEVTVDSKNFLDKQNREETV

-------110-------120--
IYSANTITQNKKDGLEHHHHHH
||||||||||||||||||||||
IYSANTITQNKKDGLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	122	0	0	100.0

Content subtype: combined_17754_2lfi.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1325		96.7 (chain: A, length: 122)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	2532 (1)	noe	96.7 (chain: A, length: 122)
2	Distance restraints	CNS/XPLOR_distance_constraints_7	OK	78 (1)	hbond	38.5 (chain: A, length: 122)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_5	OK	157 (157)	.	79.5 (chain: A, length: 122)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_2	Warning	31 (31)	.	25.4 (chain: A, length: 122)
2	RDC restraints	CNS/XPLOR_dipolar_coupling_4	Warning	31 (31)	.	25.4 (chain: A, length: 122)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 96.7%
- Total number of assignments
  - ¹H chemical shifts: 685
  - ¹³C chemical shifts: 513
  - ¹⁵N chemical shifts: 127
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
18	ARG	HH11	6.13
18	ARG	HH12	6.13
18	ARG	NH1	107.7
45	ASN	CG	175.7
65	SER	HG	5.46
89	ASN	CG	176.6
95	ASN	CG	177.0
105	ASN	CG	176.7
109	GLN	CD	180.3
110	ASN	CG	176.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	738	682	92.4
¹³C chemical shifts	559	507	90.7
¹⁵N chemical shifts	134	126	94.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	245	235	95.9
¹³C chemical shifts	244	229	93.9
¹⁵N chemical shifts	117	112	95.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	493	447	90.7
¹³C chemical shifts	315	278	88.3
¹⁵N chemical shifts	17	14	82.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	68	98.6
¹³C chemical shifts	69	68	98.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	61	37	60.7
¹³C chemical shifts	59	33	55.9
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 96.7%
- Total number of restraints: 2530
- Weight of restraints: 1.0 (2530)
- Potential type of restraints: square-well-parabolic (2530)
- Range of distance target values: 2.25, 3.9 (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_7
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 38.5%
  - Total number of restraints: 78
  - Weight of restraints: 1.0 (78)
  - Potential type of restraints: square-well-parabolic (78)
  - 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: CNS/XPLOR_dihedral_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 79.5%
- Total number of restraints: 157
- Total number of restraints per polymer type: 157
- Weight of restraints: 1.0 (157)
- Potential type of restraints: square-well-parabolic (157)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_2
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 25.4%
- Total number of restraints: 31
- Potential type of restraints: undefined (31)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
- Saveframe: CNS/XPLOR_dipolar_coupling_4
  - Status: Warning
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 25.4%
  - Total number of restraints: 31
  - Potential type of restraints: undefined (31)
  - Range of observed RDC values: 100.0, -100.0 (Hz)
  - RDC restraints per residue

Keywords LBA1460, McBP, NESG, PF06458, Putative Zn binding

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BMRB: 17754

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Experiments performed 21 experiments Detail

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NMR combined restraints 7 contents Detail