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BMRB: 16146

1F77

Backbone resonance assignment of Staphylococcal Enterotoxin H

Authors

Saline, M., Orekhov, V., Lindkvist-Petersson, K., Karlsson, G.B.

Assembly

SEH

Entity

1. SEH (polymer, Thiol state: all disulfide bound), 217 monomers, 25142.89 Da Detail

EDLHDKSELT DLALANAYGQ YNHPFIKENI KSDEISGEKD LIFRNQGDSG NDLRVKFATA DLAQKFKNKN VDIYGASFYY KCEKISENIS ECLYGGTTLN SEKLAQERVI GANVWVDGIQ KETELIRTNK KNVTLQELDI KIRKILSDKY KIYYKDSEIS KGLIEFDMKT PRDYSFDIYD LKGENDYEID KIYEDNKTLK SDDISHIDVN LYTKKKV

Formula weight

25142.89 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS82:SG	1:CYS92:SG

Source organism

Staphylococcus aureus

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.2 %, Completeness: 34.7 %, Completeness (bb): 65.3 % Detail

Polymer type: polypeptide(D)

	Total	¹H	¹³C	¹⁵N
All	34.7 % (910 of 2621)	19.2 % (264 of 1373)	43.2 % (437 of 1011)	88.2 % (209 of 237)
Backbone	65.3 % (848 of 1298)	49.9 % (221 of 443)	65.5 % (419 of 640)	96.7 % (208 of 215)
Sidechain	16.4 % (251 of 1529)	4.6 % (43 of 930)	35.9 % (207 of 577)	4.5 % (1 of 22)
Aromatic	0.0 % (0 of 206)	0.0 % (0 of 103)	0.0 % (0 of 102)	0.0 % (0 of 1)
Methyl	8.8 % (20 of 226)	3.5 % (4 of 113)	14.2 % (16 of 113)

1. SEH

EDLHDKSELT DLALANAYGQ YNHPFIKENI KSDEISGEKD LIFRNQGDSG NDLRVKFATA DLAQKFKNKN VDIYGASFYY KCEKISENIS ECLYGGTTLN SEKLAQERVI GANVWVDGIQ KETELIRTNK KNVTLQELDI KIRKILSDKY KIYYKDSEIS KGLIEFDMKT PRDYSFDIYD LKGENDYEID KIYEDNKTLK SDDISHIDVN LYTKKKV

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.8, Details 3 mm shigemi tube; 100 uL

#	Name	Isotope labeling	Type	Concentration
1	SEH	[U-100% 13C; U-100% 15N; 80% 2H]		0.8 mM
2	ammonium acetate	natural abundance		300 mM
3	sodium chloride	natural abundance		150 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
4	SEH	[U-100% 13C; U-100% 15N]		1.6 mM
5	TRIS	natural abundance		20 uM
6	sodium chloride	natural abundance		150 uM

LACS Plot; CA

Referencing offset: 0.44 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.44 ppm, Outliers: 1 Detail

Release date

2009-01-28

Citation

Backbone resonance assignment of Staphylococcal Enterotoxin H
Saline, M., Orekhov, V., Lindkvist-Petersson, K., Karlsson, B.
Biomol. NMR Assign. (2010), 4, 1-4, PubMed 19888679 , DOI 10.1007/s12104-009-9193-1 , Abstract

Related entities 1. SEH, : 1 : 3 : 3 : 51 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.8, Details 3 mm shigemi tube; 100 uL

#	Name	Isotope labeling	Type	Concentration
1	SEH	[U-100% 13C; U-100% 15N; 80% 2H]		0.8 mM
2	ammonium acetate	natural abundance		300 mM
3	sodium chloride	natural abundance		150 mM

2 3D CBCA(CO)NH

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.8, Details 3 mm shigemi tube; 100 uL

#	Name	Isotope labeling	Type	Concentration
1	SEH	[U-100% 13C; U-100% 15N; 80% 2H]		0.8 mM
2	ammonium acetate	natural abundance		300 mM
3	sodium chloride	natural abundance		150 mM

3 3D HNCA

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.8, Details 3 mm shigemi tube; 100 uL

#	Name	Isotope labeling	Type	Concentration
1	SEH	[U-100% 13C; U-100% 15N; 80% 2H]		0.8 mM
2	ammonium acetate	natural abundance		300 mM
3	sodium chloride	natural abundance		150 mM

4 3D HNCACB

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.8, Details 3 mm shigemi tube; 100 uL

#	Name	Isotope labeling	Type	Concentration
1	SEH	[U-100% 13C; U-100% 15N; 80% 2H]		0.8 mM
2	ammonium acetate	natural abundance		300 mM
3	sodium chloride	natural abundance		150 mM

5 3D HN(CO)CA

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 313 K, pH 6.8, Details 3 mm shigemi tube; 100 uL

#	Name	Isotope labeling	Type	Concentration
1	SEH	[U-100% 13C; U-100% 15N; 80% 2H]		0.8 mM
2	ammonium acetate	natural abundance		300 mM
3	sodium chloride	natural abundance		150 mM

6 3D 1H-15N NOESY

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 313 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
4	SEH	[U-100% 13C; U-100% 15N]		1.6 mM
5	TRIS	natural abundance		20 uM
6	sodium chloride	natural abundance		150 uM

7 3D 1H-15N TOCSY

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 313 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
4	SEH	[U-100% 13C; U-100% 15N]		1.6 mM
5	TRIS	natural abundance		20 uM
6	sodium chloride	natural abundance		150 uM

8 2D 1H-15N HSQC

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 313 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
4	SEH	[U-100% 13C; U-100% 15N]		1.6 mM
5	TRIS	natural abundance		20 uM
6	sodium chloride	natural abundance		150 uM

9 3D HNCA

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 313 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
4	SEH	[U-100% 13C; U-100% 15N]		1.6 mM
5	TRIS	natural abundance		20 uM
6	sodium chloride	natural abundance		150 uM

10 3D HNCACB

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 313 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
4	SEH	[U-100% 13C; U-100% 15N]		1.6 mM
5	TRIS	natural abundance		20 uM
6	sodium chloride	natural abundance		150 uM

11 3D HN(CO)CA

Instrument

Varian INOVA - 900 MHz with a coldprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 313 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
4	SEH	[U-100% 13C; U-100% 15N]		1.6 mM
5	TRIS	natural abundance		20 uM
6	sodium chloride	natural abundance		150 uM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr16146_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:82:CYS:SG	1:92:CYS:SG	oxidized, CA 54.037, CB 36.437 ppm	oxidized, CA 57.028, CB 37.41 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr16146_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	810		96.8 (chain: 1, length: 217)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 217, Sequence coverage: 96.8%
- Total number of assignments
  - ¹H chemical shifts: 207
  - ¹³C chemical shifts: 396
  - ¹⁵N chemical shifts: 207
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords Backbone assignment, Superantigen, T-cell activation