BMRBj - BMREntryMaster

Found 1 Document (1.152 seconds)

BMRB: 4964

1BNR

1H, 13C and 15N resonance assignment for barnase

Authors

Bocharov, E.V., Korzhnev, D.M., Zhuravlyova, A.V., Tischenko, E.V., Reibarkh, M.YA., Ermolyuk, Y.S., Schulga, A.A., Kirpichnikov, M.P., Billeter, M., Arseniev, A.S.

Assembly

barnase

Entity

1. barnase (polymer, Thiol state: not present), 110 monomers, 12382.59 Da Detail

AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DHYQTFTKIR

Formula weight

12382.59 Da

Source organism

Bacillus amyloliquefaciens

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 98.5 %, Completeness (bb): 97.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	98.5 % (1261 of 1280)	99.1 % (656 of 662)	98.4 % (490 of 498)	95.8 % (115 of 120)
Backbone	97.2 % (636 of 654)	97.8 % (222 of 227)	97.5 % (312 of 320)	95.3 % (102 of 107)
Sidechain	99.7 % (724 of 726)	99.8 % (434 of 435)	99.6 % (277 of 278)	100.0 % (13 of 13)
Aromatic	100.0 % (140 of 140)	100.0 % (70 of 70)	100.0 % (67 of 67)	100.0 % (3 of 3)
Methyl	100.0 % (110 of 110)	100.0 % (55 of 55)	100.0 % (55 of 55)

1. barnase

AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DHYQTFTKIR

Show sample condition

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

LACS Plot; CA

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

Referencing offset: 0.58 ppm, Outliers: 3 Detail

LACS Plot; CB

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

Referencing offset: 0.58 ppm, Outliers: 3 Detail

LACS Plot; HA

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

Referencing offset: -0.08 ppm, Outliers: 4 Detail

LACS Plot; CO

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

Referencing offset: 0.98 ppm, Outliers: 2 Detail

Release date

2001-08-07

Citation 1

Cold denaturation of barstar: 1H, 15N and 13C NMR assignment and characterisation of residual structure
Korzhnev, D.M., Bocharov, E.V., Zhuravlyova, A.V., Tischenko, E.V., Reibarkh, M.YA., Ermolyuk, Y.S., Schulga, A.A., Kirpichnikov, M.P., Billeter, M., Arseniev, A.S.
J. Mol. Biol. (1996), 259, 805-818, PubMed 8683584 , DOI 10.1006/jmbi.1996.0359 , Abstract

Show more 1 citaion

Citation 2

The program XEASY for computer-supported NMR spectral analysis of biological macromolecules
J. Biomol. NMR (1995), 6, 1-10, PubMed 22911575 , DOI 10.1007/BF00417486 , Abstract

Hide non-primary 1 citaion

Related entities 1. barnase, : 1 : 15 : 9 : 26 : 12 entities Detail

Interaction partners 1. barnase, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 11 experiments Detail

1 15N-HSQC

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

2 13C-HSQC

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

3 NOESY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

4 TOCSY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

5 1H-15N NOESY-HSQC

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

6 1H-15N TOCSY-HSQC

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

7 HNCA

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

8 HNCACB

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

9 HNHA

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

10 HNCO

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

11 HCCH-TOCSY

Instrument

#1 Model Varian INOVA (600 MHz)

#2 Model Varian UNITY (600 MHz)

Sample #1

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	barnase	[U-13C; U-15N; U-40% 2H]		1.2 mM

Sample #2

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
2	barnase	[U-15N]		1.0 mM

Sample #3

Temperature 303 (±0.5) K, pH 6.7 (±0.5)

#	Name	Isotope labeling	Type	Concentration
3	barnase			1.0 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr4964_3.str
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

Content subtype: bmr4964_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	brn1_chemical_shifts	Warning	1383		100.0 (chain: 1, length: 110)
1	Chemical shift references	chemical_shift_reference	OK	3		No information

Assigned chemical shifts

Saveframe: brn1_chemical_shifts
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 110, Sequence coverage: 100.0%
- Total number of assignments
  - ¹³C chemical shifts: 496
  - ¹H chemical shifts: 769
  - ¹⁵N chemical shifts: 118
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
16	THR	HG1	5.17
35	TRP	CE2	137.7
50	SER	HG	5.48
69	ARG	CZ	159.6
71	TRP	CE2	138.7
72	ARG	CZ	158.7
83	ARG	CZ	160.7
87	ARG	CZ	158.5
91	SER	HG	5.4
94	TRP	CE2	139.2
99	THR	HG1	4.99
100	THR	HG1	4.96
110	ARG	CZ	159.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	498	488	98.0
¹H chemical shifts	662	654	98.8
¹⁵N chemical shifts	126	118	93.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	220	211	95.9
¹H chemical shifts	227	220	96.9
¹⁵N chemical shifts	107	100	93.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	278	277	99.6
¹H chemical shifts	435	434	99.8
¹⁵N chemical shifts	19	18	94.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	55	55	100.0
¹H chemical shifts	55	55	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	67	67	100.0
¹H chemical shifts	70	70	100.0
¹⁵N chemical shifts	3	3	100.0

Keywords ribonuclease, barstar, complex, protein-protein interactions

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (1.152 seconds)

BMRB: 4964

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. barnase, : 1 : 15 : 9 : 26 : 12 entities Detail

Interaction partners 1. barnase, : 1 interactors Detail

Experiments performed 11 experiments Detail

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Instrument

Sample #1

Sample #2

Sample #3

Chemical shift validation 3 contents Detail