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BMRB: 17176

2L3B

Solution NMR structure of the BT_0084 lipoprotein from Bacteroides thetaiotaomicron, Northeast Structural Genomics Consortium Target BtR376.

Authors

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

Assembly

BT 0084 lipoprotein

Entity

1. BT 0084 lipoprotein (polymer, Thiol state: all free), 130 monomers, 15165.54 Da Detail

MNDDVDIQQS YPFSIETMPV PKKLKVGETA EIRCQLHRDG RFEETKYFIR YFQPDGAGTL KMSDGTVLLP NDLYPLPGET FRLYYTSAST DQQTVDVYFQ DSFGQLQQLT FSFNNDSSKE EELEHHHHHH

Formula weight

15165.54 Da

Source organism

Bacteroides thetaiotaomicron

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.2 %, Completeness: 88.4 %, Completeness (bb): 92.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.4 % (1369 of 1549)	88.6 % (715 of 807)	87.6 % (530 of 605)	90.5 % (124 of 137)
Backbone	92.4 % (708 of 766)	93.5 % (243 of 260)	91.6 % (351 of 383)	92.7 % (114 of 123)
Sidechain	85.7 % (776 of 906)	86.3 % (472 of 547)	85.2 % (294 of 345)	71.4 % (10 of 14)
Aromatic	56.3 % (98 of 174)	57.5 % (50 of 87)	55.2 % (48 of 87)
Methyl	100.0 % (110 of 110)	100.0 % (55 of 55)	100.0 % (55 of 55)

1. BT 0084

MNDDVDIQQS YPFSIETMPV PKKLKVGETA EIRCQLHRDG RFEETKYFIR YFQPDGAGTL KMSDGTVLLP NDLYPLPGET FRLYYTSAST DQQTVDVYFQ DSFGQLQQLT FSFNNDSSKE EELEHHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
15	D2O	natural abundance	100 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	MES	natural abundance	20 (±1.0) mM
17	sodium chloride	natural abundance	100 (±10.0) mM
18	calcium chloride	natural abundance	5 (±0.25) mM
19	DTT	natural abundance	10 (±0.5) mM
20	sodium azide	natural abundance	0.02 (±0.001) %
21	protein	[U-5% 13C; U-100% 15N]	1.0 (±0.05) mM
22	H2O	natural abundance	95 %
23	D2O	natural abundance	5 %

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: 4 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: 4 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: -0.07 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: 0.83 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L3B, Strand ID: A Detail

Release date

2010-11-04

Citation

Solution NMR structure of BT_0084, a conjugative transposon lipoprotein from Bacteroides thetaiotamicron
Ramelot, T.A., Yang, Y., Xiao, R., Acton, T.B., Everett, J.K., Montelione, G.T., Kennedy, M.A.
Proteins (2012), 80, 667-670, PubMed 22116783 , DOI 10.1002/prot.23235 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 17020 released on 2012-08-01
Title Solution NMR structure of CV_0373(175-257) protein from Chromobacterium violaceum, Northeast Structural Genomics Consortium Target CvR118A

Related entities 1. BT 0084 lipoprotein, : 1 : 2 entities Detail

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

3 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

4 3D 1H-13C NOESY aliph

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

5 4D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
15	D2O	natural abundance	100 %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

7 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

8 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

9 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

10 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

11 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	MES	natural abundance	20 (±1.0) mM
17	sodium chloride	natural abundance	100 (±10.0) mM
18	calcium chloride	natural abundance	5 (±0.25) mM
19	DTT	natural abundance	10 (±0.5) mM
20	sodium azide	natural abundance	0.02 (±0.001) %
21	protein	[U-5% 13C; U-100% 15N]	1.0 (±0.05) mM
22	H2O	natural abundance	95 %
23	D2O	natural abundance	5 %

12 3D 1H-13C NOESY arom

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

13 (H)CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
15	D2O	natural abundance	100 %

14 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

15 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

16 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
15	D2O	natural abundance	100 %

17 2D 1H-15N HSQC NH2 only

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
15	D2O	natural abundance	100 %

18 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
16	MES	natural abundance	20 (±1.0) mM
17	sodium chloride	natural abundance	100 (±10.0) mM
18	calcium chloride	natural abundance	5 (±0.25) mM
19	DTT	natural abundance	10 (±0.5) mM
20	sodium azide	natural abundance	0.02 (±0.001) %
21	protein	[U-5% 13C; U-100% 15N]	1.0 (±0.05) mM
22	H2O	natural abundance	95 %
23	D2O	natural abundance	5 %

19 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17176_2l3b.nef
Input source #2: Coordindates	2l3b.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
MNDDVDIQQSYPFSIETMPVPKKLKVGETAEIRCQLHRDGRFEETKYFIRYFQPDGAGTLKMSDGTVLLPNDLYPLPGETFRLYYTSASTDQQTVDVYFQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MNDDVDIQQSYPFSIETMPVPKKLKVGETAEIRCQLHRDGRFEETKYFIRYFQPDGAGTLKMSDGTVLLPNDLYPLPGETFRLYYTSASTDQQTVDVYFQ

-------110-------120-------130
DSFGQLQQLTFSFNNDSSKEEELEHHHHHH
||||||||||||||||||||||||||||||
DSFGQLQQLTFSFNNDSSKEEELEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	130	0	0	100.0

Content subtype: combined_17176_2l3b.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1396		96.2 (chain: A, length: 130)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1788 (1)	noe	83.8 (chain: A, length: 130)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	78 (1)	hbond	38.5 (chain: A, length: 130)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	154 (154)	.	73.1 (chain: A, length: 130)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 96.2%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MNDDVDIQQSYPFSIETMPVPKKLKVGETAEIRCQLHRDGRFEETKYFIRYFQPDGAGTLKMSDGTVLLPNDLYPLPGETFRLYYTSASTDQQTVDVYFQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MNDDVDIQQSYPFSIETMPVPKKLKVGETAEIRCQLHRDGRFEETKYFIRYFQPDGAGTLKMSDGTVLLPNDLYPLPGETFRLYYTSASTDQQTVDVYFQ
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110-------120-------130
DSFGQLQQLTFSFNNDSSKEEELEHHHHHH
||||||||||||| ||||||||||| |   
DSFGQLQQLTFSF.NDSSKEEELEH.H   
-------110-------120-------

Total number of assignments
- ¹³C chemical shifts: 546
- ¹H chemical shifts: 722
- ¹⁵N chemical shifts: 128

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
8	GLN	CD	180.3
9	GLN	CD	180.2
33	ARG	CZ	159.5
35	GLN	CD	179.8
38	ARG	CZ	159.6
41	ARG	CZ	159.6
50	ARG	CZ	159.0
53	GLN	CD	180.1
71	ASN	CG	177.0
92	GLN	CD	179.5
100	GLN	CD	179.4
105	GLN	CD	180.4
107	GLN	CD	179.3
108	GLN	CD	179.1

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	605	532	87.9
¹H chemical shifts	807	722	89.5
¹⁵N chemical shifts	142	128	90.1

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	260	236	90.8
¹H chemical shifts	260	244	93.8
¹⁵N chemical shifts	123	114	92.7

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	345	296	85.8
¹H chemical shifts	547	478	87.4
¹⁵N chemical shifts	19	14	73.7

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	58	57	98.3
¹H chemical shifts	58	57	98.3

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	87	48	55.2
¹H chemical shifts	87	50	57.5

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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 83.8%
- Total number of restraints: 1783
- Weight of restraints: 1.0 (1783)
- Potential type of restraints: square-well-parabolic (1783)
- Range of distance target values: 2.36, 3.92 (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_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 130, 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, 3.1 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 130, Sequence coverage: 73.1%
- Total number of restraints: 154
- Total number of restraints per polymer type: 154
- Weight of restraints: 1.0 (154)
- Potential type of restraints: square-well-parabolic (154)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords beta

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BMRB: 17176

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Chemical shift reference

Chemical shift reference

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Entries sharing articles BMRB: 1 entries Detail

Related entities 1. BT 0084 lipoprotein, : 1 : 2 entities Detail

Experiments performed 19 experiments Detail

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NMR combined restraints 5 contents Detail