BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	87.1 % (552 of 634)	95.7 % (309 of 323)	75.9 % (189 of 249)	87.1 % (54 of 62)
Backbone	81.8 % (275 of 336)	94.8 % (110 of 116)	67.7 % (111 of 164)	96.4 % (54 of 56)
Sidechain	93.7 % (328 of 350)	96.1 % (199 of 207)	94.2 % (129 of 137)	0.0 % (0 of 6)
Aromatic	98.2 % (55 of 56)	100.0 % (28 of 28)	100.0 % (27 of 27)	0.0 % (0 of 1)
Methyl	95.3 % (61 of 64)	90.6 % (29 of 32)	100.0 % (32 of 32)

1. GB3

MQYKLVINGK TLKGETTTKA VDAETAEKAF KQYANDNGVD GVWTYDDATK TFTVTE

Show sample condition

Sample

Solvent system 97% H2O/3% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 350 ul, pH 6.5

#	Name	Isotope labeling	Concentration
1	GB3	[U-95% 13C; U-95% 15N]	4 mM
2	potassium phosphate	natural abundance	50 mM
3	sodium azide	natural abundance	0.5 mg/mL
4	sodium chloride	natural abundance	50 mM
5	H2O	natural abundance	97 %
6	D2O	natural abundance	3 %

LACS Plot; CA

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

Referencing offset: -0.19 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.19 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.13 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 60 models in PDB: 2LUM, Strand ID: A Detail

Release date

2012-07-12

Citation

Spatial elucidation of motion in proteins by ensemble-based structure calculation using exact NOEs
Vogeli, B., Kazemi, S., Guntert, P., Riek, R.
Nat. Struct. Mol. Biol. (2012), 19, 1053-1057, PubMed 22940676 , DOI 10.1038/nsmb.2355 , Abstract

Related entities 1. GB3, : 1 : 4 : 19 : 81 entities Detail

Interaction partners 1. GB3, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 3 experiments Detail

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18531_2lum.nef
Input source #2: Coordindates	2lum.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------
MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MQYKLVINGKTLKGETTTKAVDAETAEKAFKQYANDNGVDGVWTYDDATKTFTVTE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	56	0	0	100.0

Content subtype: combined_18531_2lum.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	561		100.0 (chain: A, length: 56)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	2652 (1)	noe	98.2 (chain: A, length: 56)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	OK	2469 (1)	noe	98.2 (chain: A, length: 56)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_4	OK	159 (159)	.	78.6 (chain: A, length: 56)
1	RDC restraints	DYANA/DIANA_dipolar_coupling_6	OK	270 (270)	.	91.1 (chain: A, length: 56)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 322
  - ¹³C chemical shifts: 185
  - ¹⁵N chemical shifts: 54
- Completeness of assignments
  - Entity_assemble_ID: A
- 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	323	321	99.4
¹³C chemical shifts	249	185	74.3
¹⁵N chemical shifts	62	54	87.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	116	115	99.1
¹³C chemical shifts	112	56	50.0
¹⁵N chemical shifts	56	54	96.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	207	206	99.5
¹³C chemical shifts	137	129	94.2
¹⁵N chemical shifts	6	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	33	32	97.0
¹³C chemical shifts	33	32	97.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	28	28	100.0
¹³C chemical shifts	27	27	100.0
¹⁵N chemical shifts	1	0	0.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 98.2%
- Total number of restraints: 2652
- Weight of restraints: 1.0 (2652)
- Potential type of restraints: upper-bound-parabolic (2652)
- Range of distance target values: 0.0, 8.36 (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
- Saveframe: DYANA/DIANA_distance_constraints_3
  - Status: OK
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 98.2%
  - Total number of restraints: 2469
  - Weight of restraints: 1.0 (2469)
  - Potential type of restraints: lower-bound-parabolic (2469)
  - Range of distance target values: 0.0, 5.35 (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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 78.6%
- Total number of restraints: 159
- Total number of restraints per polymer type: 159
- Weight of restraints: 1.0 (159)
- Potential type of restraints: square-well-parabolic (159)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: DYANA/DIANA_dipolar_coupling_6
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 56, Sequence coverage: 91.1%
- Total number of restraints: 270
- Potential type of restraints: undefined (270)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords biological macromolecules, correlated dynamics, dynamics, eNOE, exact nuclear Overhauser effect, NOE, proteins, structure calculation, structure ensemble

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Found 1 Document (1.102 seconds)

BMRB: 18531

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. GB3, : 1 : 4 : 19 : 81 entities Detail

Interaction partners 1. GB3, : 1 interactors Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 6 contents Detail