BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	97.8 % (1378 of 1409)	98.3 % (710 of 722)	96.6 % (514 of 532)	99.4 % (154 of 155)
Backbone	98.5 % (772 of 784)	98.2 % (279 of 284)	98.4 % (366 of 372)	99.2 % (127 of 128)
Sidechain	97.4 % (714 of 733)	98.4 % (431 of 438)	95.5 % (256 of 268)	100.0 % (27 of 27)
Aromatic	87.5 % (112 of 128)	93.8 % (60 of 64)	79.3 % (46 of 58)	100.0 % (6 of 6)
Methyl	100.0 % (118 of 118)	100.0 % (59 of 59)	100.0 % (59 of 59)

1. entity

ALYNVENQWG GSSAPWNEGG QWEIGSRSDQ NVVAINVESG DDGQTLNGTM TYAGEGPIGF RATLLGNNSY EVENQWGGDS APWHSGGNWI LGSRENQNVV AINVESGDDG QTLNGTMTYA GEGPIGFKGT LT

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
1	OAA	[U-100% 15N]	500 uM
2	sodium chloride	natural abundance	20 mM
3	sodium acetate	natural abundance	20 mM
4	sodium azide	natural abundance	3 mM
5	N-octylpentaoxyethylene	natural abundance
6	octanol	natural abundance
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
9	OAA	[U-100% 13C; U-100% 15N]	2 mM
10	sodium chloride	natural abundance	20 mM
11	sodium acetate	natural abundance	20 mM
12	sodium azide	natural abundance	3 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
15	OAA	[U-100% 13C; U-100% 15N]	2 mM
16	sodium chloride	natural abundance	20 mM
17	sodium acetate	natural abundance	20 mM
18	sodium azide	natural abundance	3 mM
19	D2O	natural abundance	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.772 ppm	internal	indirect	0.2514495
¹H	water	protons	4.772 ppm	internal	direct	1.0
¹⁵N	water	protons	4.772 ppm	internal	indirect	0.1013291

Referencing offset: 0.19 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.772 ppm	internal	indirect	0.2514495
¹H	water	protons	4.772 ppm	internal	direct	1.0
¹⁵N	water	protons	4.772 ppm	internal	indirect	0.1013291

Referencing offset: 0.19 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.772 ppm	internal	indirect	0.2514495
¹H	water	protons	4.772 ppm	internal	direct	1.0
¹⁵N	water	protons	4.772 ppm	internal	indirect	0.1013291

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.772 ppm	internal	indirect	0.2514495
¹H	water	protons	4.772 ppm	internal	direct	1.0
¹⁵N	water	protons	4.772 ppm	internal	indirect	0.1013291

Referencing offset: 0.63 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2015-04-19

Citation

Sampling of Glycan-Bound Conformers by the Anti-HIV Lectin Oscillatoria agardhii agglutinin in the Absence of Sugar
Carneiro, M.G., Koharudin, L.M.I., Ban, D., Sabo, T., Trigo-Mourino, P., Mazur, A., Griesinger, C., Gronenborn, A.M., Lee, D.
Angew. Chem Int Ed Engl. (2015), 54, 6462-6465, PubMed 25873445 , DOI 10.1002/anie.201500213 , Abstract

Related entities 1. ligand-free OAA, : 1 : 4 : 1 : 21 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
1	OAA	[U-100% 15N]	500 uM
2	sodium chloride	natural abundance	20 mM
3	sodium acetate	natural abundance	20 mM
4	sodium azide	natural abundance	3 mM
5	N-octylpentaoxyethylene	natural abundance
6	octanol	natural abundance
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
15	OAA	[U-100% 13C; U-100% 15N]	2 mM
16	sodium chloride	natural abundance	20 mM
17	sodium acetate	natural abundance	20 mM
18	sodium azide	natural abundance	3 mM
19	D2O	natural abundance	100 %

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
15	OAA	[U-100% 13C; U-100% 15N]	2 mM
16	sodium chloride	natural abundance	20 mM
17	sodium acetate	natural abundance	20 mM
18	sodium azide	natural abundance	3 mM
19	D2O	natural abundance	100 %

4 3D HNCA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
9	OAA	[U-100% 13C; U-100% 15N]	2 mM
10	sodium chloride	natural abundance	20 mM
11	sodium acetate	natural abundance	20 mM
12	sodium azide	natural abundance	3 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

5 3D HNCO

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
9	OAA	[U-100% 13C; U-100% 15N]	2 mM
10	sodium chloride	natural abundance	20 mM
11	sodium acetate	natural abundance	20 mM
12	sodium azide	natural abundance	3 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

6 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
15	OAA	[U-100% 13C; U-100% 15N]	2 mM
16	sodium chloride	natural abundance	20 mM
17	sodium acetate	natural abundance	20 mM
18	sodium azide	natural abundance	3 mM
19	D2O	natural abundance	100 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
1	OAA	[U-100% 15N]	500 uM
2	sodium chloride	natural abundance	20 mM
3	sodium acetate	natural abundance	20 mM
4	sodium azide	natural abundance	3 mM
5	N-octylpentaoxyethylene	natural abundance
6	octanol	natural abundance
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
9	OAA	[U-100% 13C; U-100% 15N]	2 mM
10	sodium chloride	natural abundance	20 mM
11	sodium acetate	natural abundance	20 mM
12	sodium azide	natural abundance	3 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

9 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
9	OAA	[U-100% 13C; U-100% 15N]	2 mM
10	sodium chloride	natural abundance	20 mM
11	sodium acetate	natural abundance	20 mM
12	sodium azide	natural abundance	3 mM
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

10 2D 1H-15N IPAP-HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
1	OAA	[U-100% 15N]	500 uM
2	sodium chloride	natural abundance	20 mM
3	sodium acetate	natural abundance	20 mM
4	sodium azide	natural abundance	3 mM
5	N-octylpentaoxyethylene	natural abundance
6	octanol	natural abundance
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

11 2D 1H-15N IPAP-HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Concentration
1	OAA	[U-100% 15N]	500 uM
2	sodium chloride	natural abundance	20 mM
3	sodium acetate	natural abundance	20 mM
4	sodium azide	natural abundance	3 mM
5	N-octylpentaoxyethylene	natural abundance
6	octanol	natural abundance
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, RDC restraints	combined_25324_2mwh.nef
Input source #2: Coordindates	2mwh.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-
ALYNVENQWGGSSAPWNEGGQWEIGSRSDQNVVAINVESGDDGQTLNGTMTYAGEGPIGFRATLLGNNSYEVENQWGGDSAPWHSGGNWILGSRENQNVV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ALYNVENQWGGSSAPWNEGGQWEIGSRSDQNVVAINVESGDDGQTLNGTMTYAGEGPIGFRATLLGNNSYEVENQWGGDSAPWHSGGNWILGSRENQNVV
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

------110-------120-------130---
AINVESGDDGQTLNGTMTYAGEGPIGFKGTLT
||||||||||||||||||||||||||||||||
AINVESGDDGQTLNGTMTYAGEGPIGFKGTLT
-------110-------120-------130--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	132	0	0	100.0

Content subtype: combined_25324_2mwh.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1385		100.0 (chain: A, length: 132)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3591 (1)	noe	100.0 (chain: A, length: 132)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	116 (1)	hbond	53.0 (chain: A, length: 132)
3	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	116 (1)	hbond	53.0 (chain: A, length: 132)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	89 (89)	.	67.4 (chain: A, length: 132)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 717
  - ¹³C chemical shifts: 511
  - ¹⁵N chemical shifts: 157
- Completeness of assignments
  - Entity_assemble_ID: A
- 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	722	717	99.3
¹³C chemical shifts	532	511	96.1
¹⁵N chemical shifts	158	157	99.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	284	283	99.6
¹³C chemical shifts	264	257	97.3
¹⁵N chemical shifts	128	127	99.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	438	434	99.1
¹³C chemical shifts	268	254	94.8
¹⁵N chemical shifts	30	30	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	61	61	100.0
¹³C chemical shifts	61	61	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	60	93.8
¹³C chemical shifts	58	44	75.9
¹⁵N chemical shifts	6	6	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 100.0%
- Total number of restraints: 3563
- Weight of restraints: 1.0 (3563)
- Potential type of restraints: square-well-parabolic (3563)
- Range of distance target values: 1.99, 3.52 (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: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 53.0%
  - Total number of restraints: 116
  - Weight of restraints: 1.0 (116)
  - Potential type of restraints: lower-bound-parabolic (116)
  - Range of distance target values: 1.8, 2.7 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_5
    - Status: OK
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 53.0%
    - Total number of restraints: 116
    - Weight of restraints: 1.0 (116)
    - Potential type of restraints: square-well-parabolic (116)
    - Range of distance target values: 1.0, 1.5 (Å)
    - Histogram of distance target values
    - Distance restraints per residue
      - Chain_ID: A
    - Distance restraints on contact map

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 67.4%

-------10--------20--------30--------40--------50--------60--------70--------80--------90-------100-
ALYNVENQWGGSSAPWNEGGQWEIGSRSDQNVVAINVESGDDGQTLNGTMTYAGEGPIGFRATLLGNNSYEVENQWGGDSAPWHSGGNWILGSRENQNVV
 |||| |||||||  || || | |||| ||||| |||||   | ||||||   |    | |||||||    |||||||||  ||||||| ||||| ||||
.LYNV.NQWGGSS..WN.GG.W.IGSR.DQNVV.INVES...G.TLNGTM...G....G.RATLLGN....VENQWGGDS..WHSGGNW.LGSRE.QNVV

------110-------120-------130---
AINVESGDDGQTLNGTMTYAGEGPIGFKGTLT
 ||||| | | |   ||   |    |||||||
.INVES.D.G.T...TM...G....GFKGTLT

Total number of restraints: 89
Potential type of restraints: undefined (89)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords Protein

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Found 1 Document (0.659 seconds)

BMRB: 25324

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. ligand-free OAA, : 1 : 4 : 1 : 21 entities Detail

Experiments performed 11 experiments Detail

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NMR combined restraints 6 contents Detail