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BMRB: 51406

1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(68-107) peptide

Authors

Blokhin, D.S., Sanchugova, D.A., Klochkov, V.V.

Assembly

SEM1(68-107) peptide

Entity

1. SEM1(68-107) peptide (polymer, Thiol state: not present), 40 monomers, 4619.934 Da Detail

TYHVDANDHD QSRKSQQYDL NALHKTTKSQ RHLGGSQQLL

Formula weight

4619.934 Da

Source organism

Exptl. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 85.0 %, Completeness: 47.3 %, Completeness (bb): 65.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	47.3 % (221 of 467)	34.0 % (83 of 244)	66.5 % (115 of 173)	46.0 % (23 of 50)
Backbone	65.4 % (157 of 240)	48.8 % (40 of 82)	79.7 % (94 of 118)	57.5 % (23 of 40)
Sidechain	36.6 % (97 of 265)	26.5 % (43 of 162)	58.1 % (54 of 93)	0.0 % (0 of 10)
Aromatic	12.5 % (4 of 32)	12.5 % (2 of 16)	12.5 % (2 of 16)
Methyl	58.8 % (20 of 34)	52.9 % (9 of 17)	64.7 % (11 of 17)

1. entity 1

TYHVDANDHD QSRKSQQYDL NALHKTTKSQ RHLGGSQQLL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

Release date

2022-04-21

Citation

Conformational ensemble of amyloid-forming semenogelin 1 peptide SEM1(68-107) by NMR spectroscopy and MD simulations
Sanchugova, D., Kusova, A., Bikmullin, A., Yulmetov, A., Mukhametzyanov, T., Klochkov, V., Blokhin, D.
J. Struct. Biol. (2022), 214, 107900-107900, PubMed 36191746 , DOI 10.1016/j.jsb.2022.107900 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 51400 released on 2022-04-13
Title 1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(68-85) peptide

Related entities 1. SEM1(68-107) peptide, : 2 : 16 entities Detail

Interaction partners 1. SEM1(68-107) peptide, : 6 interactors Detail

More details for 6 interactors identified by 4 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC/HMQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

2 3D HNCACB

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

3 3D HNCA

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

4 CC(CO)NH (HNco_C.relayed)

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

5 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

6 HN(CA)CO (H[N[ca[CO]]])

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

7 3D CBCA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

8 3D 1H-15N TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

9 HNHA (H{[N]+[HA]})

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

10 3D HNHB

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Temperature 278 K, pH 8.8

#	Name	Isotope labeling	Type	Concentration
1	Molecule 1	[U-100% 13C; U-100% 15N]		0.3 mM

Chemical shift validation 13 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts, Spectral peak lists	bmr51406_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	Error

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr51406_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	230		82.5 (chain: 1, length: 40)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information
1	Spectral peak lists	spectral_peak_list_1	Error	52	.	55.0 (chain: 1, length: 40)
2	Spectral peak lists	spectral_peak_list_2	Error	123	.	82.5 (chain: 1, length: 40)
3	Spectral peak lists	spectral_peak_list_3	Error	57	.	80.0 (chain: 1, length: 40)
4	Spectral peak lists	spectral_peak_list_4	Error	56	.	72.5 (chain: 1, length: 40)
5	Spectral peak lists	spectral_peak_list_5	Error	25	.	80.0 (chain: 1, length: 40)
6	Spectral peak lists	spectral_peak_list_6	Error	15	.	25.0 (chain: 1, length: 40)
7	Spectral peak lists	spectral_peak_list_7	Error	58	.	82.5 (chain: 1, length: 40)
8	Spectral peak lists	spectral_peak_list_8	Error	70	.	42.5 (chain: 1, length: 40)
9	Spectral peak lists	spectral_peak_list_9	Error	22	.	40.0 (chain: 1, length: 40)
10	Spectral peak lists	spectral_peak_list_10	Error	24	.	40.0 (chain: 1, length: 40)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 82.5%
- Total number of assignments
  - ¹³C chemical shifts: 109
  - ¹H chemical shifts: 99
  - ¹⁵N chemical shifts: 22
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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

Spectral peak lists

Saveframe: spectral_peak_list_1
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 55.0%
- Number of spectral dimensions: 2
- Total number of spectral peaks: 52
Saveframe: spectral_peak_list_2
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 82.5%
- Number of spectral dimensions: 3
- Total number of spectral peaks: 123
Saveframe: spectral_peak_list_3
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 80.0%
- Number of spectral dimensions: 3
- Total number of spectral peaks: 57
Saveframe: spectral_peak_list_4
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 72.5%
- Number of spectral dimensions: 3
- Total number of spectral peaks: 56
Saveframe: spectral_peak_list_5
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 80.0%
- Number of spectral dimensions: 3
- Total number of spectral peaks: 25
Saveframe: spectral_peak_list_6
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 25.0%
- Number of spectral dimensions: 3
- Total number of spectral peaks: 15
Saveframe: spectral_peak_list_7
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 82.5%
- Number of spectral dimensions: 3
- Total number of spectral peaks: 58
Saveframe: spectral_peak_list_8
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 42.5%
- Number of spectral dimensions: 3
- Total number of spectral peaks: 70
Saveframe: spectral_peak_list_9
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 40.0%
- Number of spectral dimensions: 3
- Total number of spectral peaks: 22
Saveframe: spectral_peak_list_10
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 40.0%
- Number of spectral dimensions: 3
- Total number of spectral peaks: 24