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Found 1 Document (1.707 seconds)

BMRB: 5056

1JXC

ATT an Arabidopsis thaliana Inhibitor of Trypsin and Chymotrypsin: Sequence-Specific Multinuclear Magnetic Resonance Assignments and Secondary Structure

Authors

Zhao, Q., Chae, Y., Markley, J.L.

Assembly

Arabidopsis thaliana trypsin/chymotrypsin inhibitor

Entity

1. Arabidopsis thaliana trypsin/chymotrypsin inhibitor (polymer, Thiol state: free and disulfide bound), 68 monomers, 7442.394 Da Detail

CPEIEAQGNE CLKEYGGDVG FGFCAPRIFP TICYTRCREN KGAKGGRCRW GQGSNVKCLC DFCGDTPQ

Formula weight

7442.394 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS11:SG	1:CYS63:SG
2	disulfide	sing	1:CYS24:SG	1:CYS48:SG
3	disulfide	sing	1:CYS33:SG	1:CYS58:SG
4	disulfide	sing	1:CYS37:SG	1:CYS60:SG

Source organism

Arabidopsis thaliana

Exptl. method

NMR

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete

Sequence coverage: 97.1 %, Completeness: 86.0 %, Completeness (bb): 95.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.0 % (649 of 755)	86.7 % (345 of 398)	82.2 % (235 of 286)	97.2 % (69 of 71)
Backbone	95.2 % (381 of 400)	96.5 % (138 of 143)	93.3 % (180 of 193)	98.4 % (63 of 64)
Sidechain	78.2 % (322 of 412)	81.2 % (207 of 255)	72.7 % (109 of 150)	85.7 % (6 of 7)
Aromatic	16.2 % (11 of 68)	23.5 % (8 of 34)	6.1 % (2 of 33)	100.0 % (1 of 1)
Methyl	90.0 % (36 of 40)	95.0 % (19 of 20)	85.0 % (17 of 20)

1. ATT

CPEIEAQGNE CLKEYGGDVG FGFCAPRIFP TICYTRCREN KGAKGGRCRW GQGSNVKCLC DFCGDTPQ

Show sample condition

Sample #1

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
1	ATT	[U-15N]		1.0 mM
2	sodium acetate	[U-99% 2H]		50 mM

Sample #2

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
3	ATT	[U-15N; U-13C]		1.0 mM
4	sodium acetate	[U-99% 2H]		50 mM

LACS Plot; CA

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

Referencing offset: 0.23 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: 0.23 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: 0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: -0.04 ppm, Outliers: 2 Detail

Coupling constant

50 J values in 1 lists
Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02) Detail

Release date

2001-06-12

Citation

NMR solution structure of ATTp, an Arabidopsis thaliana trypsin inhibitor
Zhao, Q., Chae, Y., Markley, J.L.
Biochemistry (2002), 41, 12284-12296, PubMed 12369816 , Abstract

Entries sharing articles BMRB: 2, Swiss-Prot: 1 entries Detail

  BMRB: 5133 released on 2003-06-09
    Title 1H, 13C and 15N assignments of ATTm, a truncated version of ATT, an trypsin/chymotrypsin inhibitor from Arabidopsis thaliana
  BMRB: 5132 released on 2001-09-05
    Title 1H and 15N assignments of ATTm+4, a truncated version of ATT, an trypsin/chymotrypsin inhibitor from Arabidopsis thaliana
  Swiss-Prot: Q42328 released on 1998-07-15
    Title DF195_ARATH Entity Defensin-like protein 195

Related entities 1. Arabidopsis thaliana trypsin/chymotrypsin inhibitor, : 1 : 2 : 12 entities Detail

Interaction partners 1. Arabidopsis thaliana trypsin/chymotrypsin inhibitor, : 7 interactors Detail

More details for 7 interactors identified by 1 citations

Experiments performed 8 experiments Detail

1 HNCA

Instrument

#1 Model Bruker DMX (500 MHz)

#2 Model Bruker DMX (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
1	ATT	[U-15N]		1.0 mM
2	sodium acetate	[U-99% 2H]		50 mM

Sample #2

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
3	ATT	[U-15N; U-13C]		1.0 mM
4	sodium acetate	[U-99% 2H]		50 mM

2 HN(CO)CA

Instrument

#1 Model Bruker DMX (500 MHz)

#2 Model Bruker DMX (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
1	ATT	[U-15N]		1.0 mM
2	sodium acetate	[U-99% 2H]		50 mM

Sample #2

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
3	ATT	[U-15N; U-13C]		1.0 mM
4	sodium acetate	[U-99% 2H]		50 mM

3 HNCACB

Instrument

#1 Model Bruker DMX (500 MHz)

#2 Model Bruker DMX (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
1	ATT	[U-15N]		1.0 mM
2	sodium acetate	[U-99% 2H]		50 mM

Sample #2

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
3	ATT	[U-15N; U-13C]		1.0 mM
4	sodium acetate	[U-99% 2H]		50 mM

4 HNCO

Instrument

#1 Model Bruker DMX (500 MHz)

#2 Model Bruker DMX (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
1	ATT	[U-15N]		1.0 mM
2	sodium acetate	[U-99% 2H]		50 mM

Sample #2

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
3	ATT	[U-15N; U-13C]		1.0 mM
4	sodium acetate	[U-99% 2H]		50 mM

5 C(CO)NH-SE

Instrument

#1 Model Bruker DMX (500 MHz)

#2 Model Bruker DMX (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
1	ATT	[U-15N]		1.0 mM
2	sodium acetate	[U-99% 2H]		50 mM

Sample #2

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
3	ATT	[U-15N; U-13C]		1.0 mM
4	sodium acetate	[U-99% 2H]		50 mM

6 H(CCO)NH-SE

Instrument

#1 Model Bruker DMX (500 MHz)

#2 Model Bruker DMX (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
1	ATT	[U-15N]		1.0 mM
2	sodium acetate	[U-99% 2H]		50 mM

Sample #2

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
3	ATT	[U-15N; U-13C]		1.0 mM
4	sodium acetate	[U-99% 2H]		50 mM

7 HCCH-COSY

Instrument

#1 Model Bruker DMX (500 MHz)

#2 Model Bruker DMX (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
1	ATT	[U-15N]		1.0 mM
2	sodium acetate	[U-99% 2H]		50 mM

Sample #2

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
3	ATT	[U-15N; U-13C]		1.0 mM
4	sodium acetate	[U-99% 2H]		50 mM

8 HCCH-TOCSY

Instrument

#1 Model Bruker DMX (500 MHz)

#2 Model Bruker DMX (600 MHz)

Sample #1

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
1	ATT	[U-15N]		1.0 mM
2	sodium acetate	[U-99% 2H]		50 mM

Sample #2

Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.0 (±0.02), Details The protein was released from its n-terminal fusion partner (Snase) by CNBr cleaveage

#	Name	Isotope labeling	Type	Concentration
3	ATT	[U-15N; U-13C]		1.0 mM
4	sodium acetate	[U-99% 2H]		50 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr5056_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)
1:11:CYS:SG	1:63:CYS:SG	oxidized, CA 57.12, CB 41.472 ppm	oxidized, CA 55.569, CB 44.204 ppm	n/a
1:24:CYS:SG	1:48:CYS:SG	oxidized, CA 56.84, CB 45.666 ppm	oxidized, CA 56.823, CB 45.75 ppm	n/a
1:33:CYS:SG	1:58:CYS:SG	oxidized, CA 58.473, CB 37.937 ppm	oxidized, CA 54.261, CB 36.946 ppm	n/a
1:37:CYS:SG	1:60:CYS:SG	oxidized, CA 60.232, CB 37.353 ppm	oxidized, CA 51.934, CB 34.253 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr5056_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	cstbl_1	Warning	676		97.1 (chain: 1, length: 68)
1	Chemical shift references	csref	OK	3		No information

Assigned chemical shifts

Saveframe: cstbl_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 68, Sequence coverage: 97.1%
- Total number of assignments
  - ¹H chemical shifts: 371
  - ¹³C chemical shifts: 237
  - ¹⁵N chemical shifts: 68
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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)
7	GLN	CD	180.45
9	ASN	CG	177.05
52	GLN	CD	180.48
55	ASN	CG	177.41
68	GLN	CD	181.24

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	398	333	83.7
¹³C chemical shifts	286	232	81.1
¹⁵N chemical shifts	76	68	89.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	143	137	95.8
¹³C chemical shifts	136	125	91.9
¹⁵N chemical shifts	64	62	96.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	255	196	76.9
¹³C chemical shifts	150	107	71.3
¹⁵N chemical shifts	12	6	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	20	19	95.0
¹³C chemical shifts	20	17	85.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	0	0.0
¹³C chemical shifts	33	0	0.0
¹⁵N chemical shifts	1	1	100.0

Keywords NMR, chemical shift assignments, chemical shift index, chymotrypsin, protease inhibitor, serine protease, trypsin

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Found 1 Document (1.707 seconds)

BMRB: 5056

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 2, Swiss-Prot: 1 entries Detail

Related entities 1. Arabidopsis thaliana trypsin/chymotrypsin inhibitor, : 1 : 2 : 12 entities Detail

Interaction partners 1. Arabidopsis thaliana trypsin/chymotrypsin inhibitor, : 7 interactors Detail

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail