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BMRB: 15902

2K75

Solution NMR structure of the OB domain of Ta0387 from Thermoplasma acidophilum. Northeast Structural Genomics Consortium target TaR80b.

Authors

Ramelot, T.A., Ding, K., Lee, D., Jiang, M., Ciccosanti, C., Xiao, R., Nair, R., Everett, J.K., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Assembly

Ta0387

Entity

1. Ta0387 (polymer, Thiol state: not present), 106 monomers, 11877.02 Da Detail

SDLVKIRDVS LSTPYVSVIG KITGIHKKEY ESDGTTKSVY QGYIEDDTAR IRISSFGKQL QDSDVVRIDN ARVAQFNGYL SLSVGDSSRI ESVNVNIPLE HHHHHH

Formula weight

11877.02 Da

Source organism

Thermoplasma acidophilum

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 97.0 %, Completeness (bb): 98.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.0 % (1172 of 1208)	97.6 % (608 of 623)	95.8 % (453 of 473)	99.1 % (111 of 112)
Backbone	98.7 % (624 of 632)	99.5 % (216 of 217)	98.1 % (305 of 311)	99.0 % (103 of 104)
Sidechain	95.9 % (647 of 675)	96.6 % (392 of 406)	94.6 % (247 of 261)	100.0 % (8 of 8)
Aromatic	68.2 % (60 of 88)	68.2 % (30 of 44)	68.2 % (30 of 44)
Methyl	100.0 % (124 of 124)	100.0 % (62 of 62)	100.0 % (62 of 62)

1. Ta0387

SDLVKIRDVS LSTPYVSVIG KITGIHKKEY ESDGTTKSVY QGYIEDDTAR IRISSFGKQL QDSDVVRIDN ARVAQFNGYL SLSVGDSSRI ESVNVNIPLE HHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	ammonium acetate	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	DTT	natural abundance	10 (±0.5) mM
12	calcium chloride	natural abundance	5 (±0.05) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-5% 13C; U-100% 15N]	1.3 (±0.1) mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	ammonium acetate	natural abundance	20 (±1.0) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	DTT	natural abundance	10 (±0.5) mM
20	calcium chloride	natural abundance	5 (±0.05) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) 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	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.02 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 0.02 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.08 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.65 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K75, Strand ID: A Detail

Release date

2008-08-12

Citation

Solution NMR structure of the OB domain of Ta0387 from Thermoplasma acidophilum
Ramelot, T.A., Ding, K., Lee, D., Jiang, M., Ciccosanti, C., Xiao, R., Nair, R., Everett, J.K., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. Ta0387, : 1 : 2 entities Detail

Experiments performed 20 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 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

3 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	ammonium acetate	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	DTT	natural abundance	10 (±0.5) mM
12	calcium chloride	natural abundance	5 (±0.05) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-5% 13C; U-100% 15N]	1.3 (±0.1) mM
15	D2O	natural abundance	5 %
16	H2O	natural abundance	95 %

4 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

5 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

7 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

8 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

9 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

10 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

11 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

12 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

13 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

14 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

15 2D 1H-15N HSQC (1 hr)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	ammonium acetate	natural abundance	20 (±1.0) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	DTT	natural abundance	10 (±0.5) mM
20	calcium chloride	natural abundance	5 (±0.05) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
23	D2O	natural abundance	100 %

16 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	ammonium acetate	natural abundance	20 (±1.0) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	DTT	natural abundance	10 (±0.5) mM
20	calcium chloride	natural abundance	5 (±0.05) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
23	D2O	natural abundance	100 %

17 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	ammonium acetate	natural abundance	20 (±1.0) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	DTT	natural abundance	10 (±0.5) mM
20	calcium chloride	natural abundance	5 (±0.05) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
23	D2O	natural abundance	100 %

18 4D CC NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	ammonium acetate	natural abundance	20 (±1.0) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	DTT	natural abundance	10 (±0.5) mM
20	calcium chloride	natural abundance	5 (±0.05) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
23	D2O	natural abundance	100 %

19 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	DTT	natural abundance	10 (±0.5) mM
4	calcium chloride	natural abundance	5 (±0.05) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
7	D2O	natural abundance	5 %
8	H2O	natural abundance	95 %

20 2D 1H-15N HSQC (1 day)

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 4.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	ammonium acetate	natural abundance	20 (±1.0) mM
18	sodium chloride	natural abundance	100 (±5.0) mM
19	DTT	natural abundance	10 (±0.5) mM
20	calcium chloride	natural abundance	5 (±0.05) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	protein	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
23	D2O	natural abundance	100 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15902_2k75.nef
Input source #2: Coordindates	2k75.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
SDLVKIRDVSLSTPYVSVIGKITGIHKKEYESDGTTKSVYQGYIEDDTARIRISSFGKQLQDSDVVRIDNARVAQFNGYLSLSVGDSSRIESVNVNIPLE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SDLVKIRDVSLSTPYVSVIGKITGIHKKEYESDGTTKSVYQGYIEDDTARIRISSFGKQLQDSDVVRIDNARVAQFNGYLSLSVGDSSRIESVNVNIPLE

------
HHHHHH
||||||
HHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	106	0	0	100.0

Content subtype: combined_15902_2k75.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1193		100.0 (chain: A, length: 106)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1745 (1)	noe	87.7 (chain: A, length: 106)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	90 (1)	hbond	53.8 (chain: A, length: 106)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	130 (130)	.	84.0 (chain: A, length: 106)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 100.0%

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

------
HHHHHH
||||||
HHHHHH

Total number of assignments
- ¹H chemical shifts: 609
- ¹³C chemical shifts: 467
- ¹⁵N chemical shifts: 117

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
7	ARG	CZ	159.7
41	GLN	CD	180.0
50	ARG	CZ	159.1
52	ARG	CZ	158.9
55	SER	HG	6.13
59	GLN	CD	179.4
61	GLN	CD	180.6
67	ARG	CZ	159.3
70	ASN	CG	177.5
72	ARG	CZ	159.4
75	GLN	CD	179.6
77	ASN	CG	177.7
89	ARG	CZ	159.5
94	ASN	CG	177.0
96	ASN	CG	176.9

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	623	608	97.6
¹³C chemical shifts	473	453	95.8
¹⁵N chemical shifts	118	117	99.2

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	217	216	99.5
¹³C chemical shifts	212	206	97.2
¹⁵N chemical shifts	104	103	99.0

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	406	392	96.6
¹³C chemical shifts	261	247	94.6
¹⁵N chemical shifts	14	14	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	62	100.0
¹³C chemical shifts	62	62	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	30	68.2
¹³C chemical shifts	44	30	68.2

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: 106, Sequence coverage: 87.7%
- Total number of restraints: 1743
- Weight of restraints: 1.0 (1743)
- Potential type of restraints: square-well-parabolic (1743)
- Range of distance target values: 2.37, 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_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 53.8%
  - Total number of restraints: 90
  - Weight of restraints: 1.0 (90)
  - Potential type of restraints: square-well-parabolic (90)
  - 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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 84.0%
- Total number of restraints: 130
- Total number of restraints per polymer type: 130
- Weight of restraints: 1.0 (130)
- Potential type of restraints: square-well-parabolic (130)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords closed beta barrel, OB fold

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BMRB: 15902

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Ta0387, : 1 : 2 entities Detail

Experiments performed 20 experiments Detail

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NMR combined restraints 5 contents Detail