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BMRB: 15806

2K51

1H and 15N Chemical Shift Assignments and Experimental NMR Restraints for the Neurotrypsin Kringle Domain

Authors

Assembly

Neurotrypsin kringle domain, NT/K

Entity

1. Neurotrypsin kringle domain, NT/K (polymer, Thiol state: all disulfide bound), 77 monomers, 8533.383 Da Detail

RCGAGEPWGN ATNLGVPCLH WDEVPPFLER SPPASWAELR GQPHNFCRSP DGAGRPWCFY RNAQGKVDWG YCDCGQG

Formula weight

8533.383 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS74:SG
2	disulfide	sing	1:CYS18:SG	1:CYS58:SG
3	disulfide	sing	1:CYS47:SG	1:CYS72:SG

Source organism

Rattus norvegicus

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.4 %, Completeness: 94.9 %, Completeness (bb): 94.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	94.9 % (507 of 534)	94.5 % (429 of 454)	97.5 % (78 of 80)
Backbone	94.2 % (211 of 224)	93.6 % (146 of 156)	95.6 % (65 of 68)
Sidechain	94.2 % (292 of 310)	94.0 % (280 of 298)	100.0 % (12 of 12)
Aromatic	100.0 % (62 of 62)	100.0 % (57 of 57)	100.0 % (5 of 5)
Methyl	95.2 % (20 of 21)	95.2 % (20 of 21)

1. Neurotrypsin kringle domain

RCGAGEPWGN ATNLGVPCLH WDEVPPFLER SPPASWAELR GQPHNFCRSP DGAGRPWCFY RNAQGKVDWG YCDCGQG

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

Release date

2008-07-01

Citation

NMR solution structure of the neurotrypsin Kringle domain
Ozhogina, O.A., Grishaev, A., Bominaar, E.L., Llinas, M.
Biochemistry (2008), 47, 12290-12298, PubMed 18956887 , DOI 10.1021/bi800555z , Abstract

Entries sharing articles Swiss-Prot: 1 entries Detail

Swiss-Prot: G3V801 released on 2012-04-18
Title NETR_RAT Entity Neurotrypsin

Related entities 1. Neurotrypsin kringle domain, NT/K, : 1 : 1 : 2 : 312 entities Detail

Experiments performed 10 experiments Detail

1 2D [1H-15N]-HSQC

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

2 2D [1H-15N]-HMBC

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

3 2D [1H-13C]-HSQC

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

4 2D [1H-1H]-TOCSY

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

5 2D [1H-1H]-COSY

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

6 2D [1H-1H]-NOESY

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

7 3D [1H-15N]-NOESY

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

8 3D [1H-15N]-TOCSY

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

9 3D HNHA

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

10 3D HNHB

Instrument

Bruker Avance DRX - 600 MHz 14.1 Tesla

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 (±0.0) atm, Temperature 300.0 (±0.2) K, pH 5.2 (±0.1), Details 0.02% sodium azide was added to prevent microbial growth

#	Name	Isotope labeling	Type	Concentration
1	Neurotrypsin	[U-100% 15N]		1 mM
2	H2O	natural abundance		90 %
3	D2O	[U-100% 2H]		10 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr15806_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)
1:2:CYS:SG	1:74:CYS:SG	unknown	unknown	n/a
1:18:CYS:SG	1:58:CYS:SG	unknown	unknown	n/a
1:47:CYS:SG	1:72:CYS:SG	unknown	unknown	n/a

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

None

Non-standard residues

None

Content subtype: bmr15806_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	557		97.4 (chain: 1, length: 77)
1	Chemical shift references	chemical_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 77, Sequence coverage: 97.4%
- Total number of assignments
  - ¹H chemical shifts: 473
  - ¹⁵N chemical shifts: 84
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords disulfide-rich protein fold, extracellular proteolysis, hydrolase, kringle domain, neurotrypsin, serine endopeptidase