BMRBj - BMREntryMaster

Found 1 Document (0.888 seconds)

BMRB: 15757

1QMT

1H, 13C and 15N assignment for eosinophil cationic protein

Authors

Rico, M., Bruix, M., Laurents, D.V., Santoro, J., Jimenez, M., Boix, E., Moussaoui, M., Nogues, M.

Assembly

monomer

Entity

1. monomer (polymer, Thiol state: all disulfide bound), 134 monomers, 15704.85 Da Detail

MRPPQFTRAQ WFAIQHISLN PPRCTIAMRA INNYRWRCKN QNTFLRTTFA NVVNVCGNQS IRCPHNRTLN NCHRSRFRVP LLHCDLINPG AQNISNCRYA DRPGRRFYVV ACDNRDPRDS PRYPVVPVHL DTTI

Formula weight

15704.85 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS24:SG	1:CYS84:SG
2	disulfide	sing	1:CYS38:SG	1:CYS97:SG
3	disulfide	sing	1:CYS56:SG	1:CYS112:SG
4	disulfide	sing	1:CYS63:SG	1:CYS72:SG

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 93.4 %, Completeness (bb): 97.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.4 % (1495 of 1600)	97.2 % (820 of 844)	87.1 % (532 of 611)	98.6 % (143 of 145)
Backbone	97.6 % (761 of 780)	98.1 % (254 of 259)	96.7 % (386 of 399)	99.2 % (121 of 122)
Sidechain	91.1 % (866 of 951)	96.9 % (567 of 585)	80.8 % (277 of 343)	95.7 % (22 of 23)
Aromatic	47.1 % (64 of 136)	88.2 % (60 of 68)	3.0 % (2 of 66)	100.0 % (2 of 2)
Methyl	100.0 % (128 of 128)	100.0 % (64 of 64)	100.0 % (64 of 64)

1. ECP

MRPPQFTRAQ WFAIQHISLN PPRCTIAMRA INNYRWRCKN QNTFLRTTFA NVVNVCGNQS IRCPHNRTLN NCHRSRFRVP LLHCDLINPG AQNISNCRYA DRPGRRFYVV ACDNRDPRDS PRYPVVPVHL DTTI

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
1	ECP	[U-95% 15N]	1 (±0.2) mM
2	potassium phosphate	natural abundance	50 (±1.0) mM
3	DSS	natural abundance	traces mM
4	potassium chloride	natural abundance	<1 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
5	ECP	[U-95% 15N]	1 (±0.2) mM
6	DSS	natural abundance	traces mM
7	potassium phosphate	natural abundance	50 (±1.0) mM
8	sodium chloride	natural abundance	<10 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
9	ECP	[U-95% 13C; U-95% 15N]	1 (±0.2) mM
10	DSS	natural abundance	traces mM
11	potassium phosphate	natural abundance	50 (±1.0) mM
12	sodium chloride	natural abundance	<10 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: 0.1 ppm, Outliers: 2 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: 0.1 ppm, Outliers: 2 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: -0.07 ppm, Outliers: 4 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: 0.32 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KB5, Strand ID: A Detail

Release date

2009-05-13

Citation

The (1)H, (13)C, (15)N resonance assignment, solution structure, and residue level stability of eosinophil cationic protein/RNase 3 determined by NMR spectroscopy
Laurents, D.V., Bruix, M., Jimenez, M., Santoro, J., Boix, E., Moussaoui, M., Nogues, M., Rico, M.
Biopolymers (2009), 91, 1018-1028, PubMed 19189375 , DOI 10.1002/bip.21152 , Abstract

Related entities 1. monomer, : 1 : 3 : 1 : 8 : 221 entities Detail

Interaction partners 1. monomer, : 6 interactors Detail

More details for 6 interactors identified by 1 citations

Experiments performed 14 experiments Detail

1 2D 1H-1H COSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
5	ECP	[U-95% 15N]	1 (±0.2) mM
6	DSS	natural abundance	traces mM
7	potassium phosphate	natural abundance	50 (±1.0) mM
8	sodium chloride	natural abundance	<10 mM

2 2D 1H-1H NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
5	ECP	[U-95% 15N]	1 (±0.2) mM
6	DSS	natural abundance	traces mM
7	potassium phosphate	natural abundance	50 (±1.0) mM
8	sodium chloride	natural abundance	<10 mM

3 2D 1H-1H TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
1	ECP	[U-95% 15N]	1 (±0.2) mM
2	potassium phosphate	natural abundance	50 (±1.0) mM
3	DSS	natural abundance	traces mM
4	potassium chloride	natural abundance	<1 mM

4 2D 1H-1H NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
1	ECP	[U-95% 15N]	1 (±0.2) mM
2	potassium phosphate	natural abundance	50 (±1.0) mM
3	DSS	natural abundance	traces mM
4	potassium chloride	natural abundance	<1 mM

5 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
1	ECP	[U-95% 15N]	1 (±0.2) mM
2	potassium phosphate	natural abundance	50 (±1.0) mM
3	DSS	natural abundance	traces mM
4	potassium chloride	natural abundance	<1 mM

6 3D 1H-15N TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
1	ECP	[U-95% 15N]	1 (±0.2) mM
2	potassium phosphate	natural abundance	50 (±1.0) mM
3	DSS	natural abundance	traces mM
4	potassium chloride	natural abundance	<1 mM

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
1	ECP	[U-95% 15N]	1 (±0.2) mM
2	potassium phosphate	natural abundance	50 (±1.0) mM
3	DSS	natural abundance	traces mM
4	potassium chloride	natural abundance	<1 mM

8 3D HNCA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
9	ECP	[U-95% 13C; U-95% 15N]	1 (±0.2) mM
10	DSS	natural abundance	traces mM
11	potassium phosphate	natural abundance	50 (±1.0) mM
12	sodium chloride	natural abundance	<10 mM

9 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
9	ECP	[U-95% 13C; U-95% 15N]	1 (±0.2) mM
10	DSS	natural abundance	traces mM
11	potassium phosphate	natural abundance	50 (±1.0) mM
12	sodium chloride	natural abundance	<10 mM

10 3D HN(CO)CA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
5	ECP	[U-95% 15N]	1 (±0.2) mM
6	DSS	natural abundance	traces mM
7	potassium phosphate	natural abundance	50 (±1.0) mM
8	sodium chloride	natural abundance	<10 mM

11 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
9	ECP	[U-95% 13C; U-95% 15N]	1 (±0.2) mM
10	DSS	natural abundance	traces mM
11	potassium phosphate	natural abundance	50 (±1.0) mM
12	sodium chloride	natural abundance	<10 mM

12 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
9	ECP	[U-95% 13C; U-95% 15N]	1 (±0.2) mM
10	DSS	natural abundance	traces mM
11	potassium phosphate	natural abundance	50 (±1.0) mM
12	sodium chloride	natural abundance	<10 mM

13 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
9	ECP	[U-95% 13C; U-95% 15N]	1 (±0.2) mM
10	DSS	natural abundance	traces mM
11	potassium phosphate	natural abundance	50 (±1.0) mM
12	sodium chloride	natural abundance	<10 mM

14 3D HCCC-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±0.2) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Concentration
9	ECP	[U-95% 13C; U-95% 15N]	1 (±0.2) mM
10	DSS	natural abundance	traces mM
11	potassium phosphate	natural abundance	50 (±1.0) mM
12	sodium chloride	natural abundance	<10 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr15757_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)
1:24:CYS:SG	1:84:CYS:SG	oxidized, CA 62.6, CB 42.4 ppm	oxidized, CA 51.5, CB 40.0 ppm	n/a
1:38:CYS:SG	1:97:CYS:SG	oxidized, CA 55.0, CB 42.2 ppm	oxidized, CA 55.9, CB 42.4 ppm	n/a
1:56:CYS:SG	1:112:CYS:SG	oxidized, CA 55.2, CB 38.6 ppm	oxidized, CA 54.7, CB 48.1 ppm	n/a
1:63:CYS:SG	1:72:CYS:SG	oxidized, CA 52.8, CB 40.8 ppm	oxidized, CA 60.3, CB 46.4 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr15757_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1649		100.0 (chain: 1, length: 134)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 134, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 961
  - ¹³C chemical shifts: 527
  - ¹⁵N chemical shifts: 161
- 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)
73	HIS	HD1	11.99
99	TYR	HH	10.95

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	844	829	98.2
¹³C chemical shifts	611	527	86.3
¹⁵N chemical shifts	164	161	98.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	259	258	99.6
¹³C chemical shifts	268	252	94.0
¹⁵N chemical shifts	122	121	99.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	585	571	97.6
¹³C chemical shifts	343	275	80.2
¹⁵N chemical shifts	42	40	95.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	68	60	88.2
¹³C chemical shifts	66	0	0.0
¹⁵N chemical shifts	2	2	100.0

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Found 1 Document (0.888 seconds)

BMRB: 15757

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. monomer, : 1 : 3 : 1 : 8 : 221 entities Detail

Interaction partners 1. monomer, : 6 interactors Detail

Experiments performed 14 experiments Detail

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Chemical shift validation 3 contents Detail