BMRBj - BMREntryMaster

Found 1 Document (0.996 seconds)

BMRB: 51400

1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(68-85) peptide

Authors

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

Assembly

SEM1(68-85) peptide

Entity

1. SEM1(68-85) peptide (polymer, Thiol state: not present), 18 monomers, 2192.217 Da Detail

TYHVDANDHD QSRKSQQY

Formula weight

2192.217 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 79.4 %, Completeness (bb): 98.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.4 % (166 of 209)	76.1 % (83 of 109)	83.1 % (64 of 77)	82.6 % (19 of 23)
Backbone	98.1 % (106 of 108)	97.2 % (35 of 36)	100.0 % (54 of 54)	94.4 % (17 of 18)
Sidechain	65.5 % (78 of 119)	65.8 % (48 of 73)	68.3 % (28 of 41)	40.0 % (2 of 5)
Aromatic	0.0 % (0 of 24)	0.0 % (0 of 12)	0.0 % (0 of 12)
Methyl	75.0 % (6 of 8)	75.0 % (3 of 4)	75.0 % (3 of 4)

1. entity 1

TYHVDANDHD QSRKSQQY

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K

#	Name	Isotope labeling	Type	Concentration
1	SEM1(68-85) peptide	natural abundance		0.9 mM

Release date

2022-04-13

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

Related entities 1. SEM1(68-85) peptide, : 2 : 4 : 9 entities Detail

Interaction partners 1. SEM1(68-85) peptide, : 6 interactors Detail

More details for 6 interactors identified by 4 citations

Experiments performed 5 experiments Detail

Chemical shift validation 8 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts, Spectral peak lists	bmr51400_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: bmr51400_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	173		100.0 (chain: 1, length: 18)
1	Chemical shift references	chem_shift_reference_1	OK	2		No information
1	Spectral peak lists	spectral_peak_list_1	Error	99	.	100.0 (chain: 1, length: 18)
2	Spectral peak lists	spectral_peak_list_2	Error	142	.	100.0 (chain: 1, length: 18)
3	Spectral peak lists	spectral_peak_list_3	Error	68	.	100.0 (chain: 1, length: 18)
4	Spectral peak lists	spectral_peak_list_4	Error	20	.	94.4 (chain: 1, length: 18)
5	Spectral peak lists	spectral_peak_list_5	Error	91	.	100.0 (chain: 1, length: 18)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 18, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 91
  - ¹³C chemical shifts: 64
  - ¹⁵N chemical shifts: 18
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
14	LYS	HZ1	7.422
14	LYS	HZ2	7.422
14	LYS	HZ3	7.422

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	109	82	75.2
¹³C chemical shifts	77	64	83.1
¹⁵N chemical shifts	23	18	78.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	35	97.2
¹³C chemical shifts	36	36	100.0
¹⁵N chemical shifts	18	17	94.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	47	64.4
¹³C chemical shifts	41	28	68.3
¹⁵N chemical shifts	5	1	20.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	3	75.0
¹³C chemical shifts	4	3	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	0	0.0
¹³C chemical shifts	12	0	0.0

Spectral peak lists

Saveframe: spectral_peak_list_1
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 18, Sequence coverage: 100.0%
- Number of spectral dimensions: 2
- Total number of spectral peaks: 99
Saveframe: spectral_peak_list_2
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 18, Sequence coverage: 100.0%
- Number of spectral dimensions: 2
- Total number of spectral peaks: 142
Saveframe: spectral_peak_list_3
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 18, Sequence coverage: 100.0%
- Number of spectral dimensions: 2
- Total number of spectral peaks: 68
Saveframe: spectral_peak_list_4
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 18, Sequence coverage: 94.4%
- Number of spectral dimensions: 2
- Total number of spectral peaks: 20
Saveframe: spectral_peak_list_5
- Status: Error
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 18, Sequence coverage: 100.0%
- Number of spectral dimensions: 2
- Total number of spectral peaks: 91

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Found 1 Document (0.996 seconds)

BMRB: 51400

Sample

Related entities 1. SEM1(68-85) peptide, : 2 : 4 : 9 entities Detail

Interaction partners 1. SEM1(68-85) peptide, : 6 interactors Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 8 contents Detail