BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	95.2 % (1359 of 1428)	94.9 % (700 of 738)	95.2 % (534 of 561)	96.9 % (125 of 129)
Backbone	97.7 % (737 of 754)	96.9 % (252 of 260)	98.1 % (366 of 373)	98.3 % (119 of 121)
Sidechain	93.2 % (737 of 791)	93.7 % (448 of 478)	92.8 % (283 of 305)	75.0 % (6 of 8)
Aromatic	76.0 % (38 of 50)	92.0 % (23 of 25)	60.0 % (15 of 25)
Methyl	98.8 % (170 of 172)	100.0 % (86 of 86)	97.7 % (84 of 86)

1. Par-6

GSKTKAPSIS IPHDFRCVSA IIDVDIVPET HRRVRLCKHG SDKPLGFYIR DGTSVRVTAS GLEKQPGIFI SRLVPGGLAE STGLLAVNDE VIEVNGIEVA GKTLDQVTDM MVANSSNLII TVKPANQR

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 1.0 mM Par-6 Q144C/L164C U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride

#	Name	Isotope labeling	Concentration
1	Par-6	[U-100% 13C; U-100% 15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	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: -0.45 ppm, Outliers: 3 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: -0.45 ppm, Outliers: 3 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: -0.08 ppm, Outliers: 2 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: 0.14 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LC6, Strand ID: A Detail

Release date

2011-11-30

Citation

A conformational switch in the CRIB-PDZ module of Par-6
Whitney, D.S., Peterson, F.C., Volkman, B.F.
Structure (2011), 19, 1711-1722, PubMed 22078569 , DOI 10.1016/j.str.2011.07.018 , Abstract

Related entities 1. Par-6, : 1 : 2 : 60 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17599_2lc6.nef
Input source #2: Coordindates	2lc6.cif
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)
A:144:CYS:SG	A:164:CYS:SG	oxidized, CA 57.907, CB 39.004 ppm	oxidized, CA 55.682, CB 42.838 ppm	2.043

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

--130-----140-------150-------160-------170-------180-------190-------200-------210-------220-------
GSKTKAPSISIPHDFRCVSAIIDVDIVPETHRRVRLCKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSKTKAPSISIPHDFRCVSAIIDVDIVPETHRRVRLCKHGSDKPLGFYIRDGTSVRVTASGLEKQPGIFISRLVPGGLAESTGLLAVNDEVIEVNGIEVA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

230-------240-------250-----
GKTLDQVTDMMVANSSNLIITVKPANQR
||||||||||||||||||||||||||||
GKTLDQVTDMMVANSSNLIITVKPANQR
-------110-------120--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	128	0	0	100.0

Content subtype: combined_17599_2lc6.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1347		98.4 (chain: A, length: 128)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	2226 (1)	noe	96.1 (chain: A, length: 128)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	165 (165)	.	87.5 (chain: A, length: 128)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 128, Sequence coverage: 98.4%
- Total number of assignments
  - ¹H chemical shifts: 695
  - ¹³C chemical shifts: 529
  - ¹⁵N chemical shifts: 123
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	738	695	94.2
¹³C chemical shifts	561	529	94.3
¹⁵N chemical shifts	137	123	89.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	260	249	95.8
¹³C chemical shifts	256	247	96.5
¹⁵N chemical shifts	121	117	96.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	478	446	93.3
¹³C chemical shifts	305	282	92.5
¹⁵N chemical shifts	16	6	37.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	88	87	98.9
¹³C chemical shifts	88	85	96.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	23	92.0
¹³C chemical shifts	25	15	60.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 128, Sequence coverage: 96.1%
- Total number of restraints: 2221
- Weight of restraints: 1.0 (2221)
- Potential type of restraints: upper-bound-parabolic (2221)
- Range of distance target values: 2.1, 6.22 (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: 128, Sequence coverage: 87.5%
- Total number of restraints: 165
- Total number of restraints per polymer type: 165
- Weight of restraints: 1.0 (165)
- Potential type of restraints: square-well-parabolic (165)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Cdc42, CRIB, Par-6, PDZ domain

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BMRB: 17599

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Par-6, : 1 : 2 : 60 entities Detail

Experiments performed 3 experiments Detail

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Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail