BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	93.2 % (1366 of 1465)	93.0 % (714 of 768)	93.8 % (526 of 561)	92.6 % (126 of 136)
Backbone	95.3 % (705 of 740)	94.8 % (239 of 252)	95.7 % (352 of 368)	95.0 % (114 of 120)
Sidechain	91.8 % (774 of 843)	92.1 % (475 of 516)	92.3 % (287 of 311)	75.0 % (12 of 16)
Aromatic	51.6 % (32 of 62)	61.3 % (19 of 31)	40.0 % (12 of 30)	100.0 % (1 of 1)
Methyl	100.0 % (146 of 146)	100.0 % (73 of 73)	100.0 % (73 of 73)

1. entity 1

MHHHHHHGSG SGLVPRGSGI AQQWIQSKRE AIVSQMTEAC LNQSLDALLS RDLIMKEDYE LISTKPTRTA KVRQLLDTSD IQGEEFARVI VQKLKDNKQM GLQPYPEVLL VSRTPSSNVL QNKTL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 4.2, Details 0.5 mM [U-99% 13C; U-99% 15N] CARD domain of rat RIP2, 1 mM TCEP, 0.001 % sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

LACS Plot; CA

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

Referencing offset: 0.36 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: 0.36 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: 0.01 ppm, Outliers: 4 Detail

LACS Plot; CO

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

Referencing offset: 0.34 ppm, Outliers: 2 Detail

Release date

2018-10-24

Citation

CARD domain of rat RIP2 kinase: Refolding, solution structure, pH-dependent behavior and protein-protein interactions
Goncharuk, S.A., Artemieva, L.E., Tabakmakher, V.M., Arseniev, A.S., Mineev, K.S.
PLoS One (2018), 13, e0206244-e0206244, PubMed 30352081 , DOI 10.1371/journal.pone.0206244 , Abstract

Related entities 1. Receptor-interacting serine/threonine-protein kinase 2 (E.C.2.7.11.1), : 1 : 1 : 20 entities Detail

Experiments performed 10 experiments Detail

1 3D HNCA

Instrument

Bruker AvanceIII - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 4.2, Details 0.5 mM [U-99% 13C; U-99% 15N] CARD domain of rat RIP2, 1 mM TCEP, 0.001 % sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

2 3D HNCO

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

3 3D HNCACB

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

4 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

5 3D HN(CO)CA

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

6 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

7 3D HN(CA)CO

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

9 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

10 3D HCCH-COSY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CARD domain of rat RIP2	[U-99% 13C; U-99% 15N]	0.5 (±0.05) mM
2	TCEP	natural abundance	1 mM
3	sodium azide	natural abundance	0.001 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_34294_6gwm.nef
Input source #2: Coordindates	6gwm.cif
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	Warning

Disulfide bonds

None

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MHHHHHHGSGSGLVPRGSGIAQQWIQSKREAIVSQMTEACLNQSLDALLSRDLIMKEDYELISTKPTRTAKVRQLLDTSDIQGEEFARVIVQKLKDNKQM
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MHHHHHHGSGSGLVPRGSGIAQQWIQSKREAIVSQMTEACLNQSLDALLSRDLIMKEDYELISTKPTRTAKVRQLLDTSDIQGEEFARVIVQKLKDNKQM

-------110-------120-----
GLQPYPEVLLVSRTPSSNVLQNKTL
|||||||||||||||||||||||||
GLQPYPEVLLVSRTPSSNVLQNKTL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	125	0	0	100.0

Content subtype: combined_34294_6gwm.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1390		96.8 (chain: A, length: 125)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	2478 (1)	noe	95.2 (chain: A, length: 125)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	125 (125)	.	71.2 (chain: A, length: 125)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 96.8%
- Total number of assignments
  - ¹H chemical shifts: 729
  - ¹³C chemical shifts: 530
  - ¹⁵N chemical shifts: 131
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
29	ARG	HH21	6.977
37	THR	HG1	5.664
51	ARG	HH21	6.747
51	ARG	CZ	172.079
67	THR	HG1	4.81
73	ARG	HH21	7.102

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	768	724	94.3
¹³C chemical shifts	561	529	94.3
¹⁵N chemical shifts	143	131	91.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	252	241	95.6
¹³C chemical shifts	250	241	96.4
¹⁵N chemical shifts	120	114	95.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	516	483	93.6
¹³C chemical shifts	311	288	92.6
¹⁵N chemical shifts	23	17	73.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	77	76	98.7
¹³C chemical shifts	77	76	98.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	19	61.3
¹³C chemical shifts	30	12	40.0
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 95.2%
- Total number of restraints: 2478
- Weight of restraints: 1.0 (2478)
- Potential type of restraints: upper-bound-parabolic (2478)
- Range of distance target values: 2.4, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 125, Sequence coverage: 71.2%
- Total number of restraints: 125
- Total number of restraints per polymer type: 125
- Weight of restraints: 1.0 (125)
- Potential type of restraints: square-well-parabolic (125)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords CARD, RIP2, SIGNALING PROTEIN, caspase recruitment domain, rattus norvegicus

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BMRB: 34294

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Receptor-interacting serine/threonine-protein kinase 2 (E.C.2.7.11.1), : 1 : 1 : 20 entities Detail

Experiments performed 10 experiments Detail

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NMR combined restraints 4 contents Detail