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Found 1 Document (0.864 seconds)

BMRB: 17258

2L4V

Resonance assignments and secondary structure of a phytocystatin from Ananas comosus

Authors

Chyan, C.C.L., Deli, I.I., Chen, B.B.J.

Assembly

Pineapple Cystatin

Entity

1. Pineapple Cystatin (polymer, Thiol state: not present), 135 monomers, 15454.02 Da Detail

MADEQPKKPV PAAEEAPAAE AEAEEEEGLH LEDDQEPREH PIMGGIYDAP LNNENGFDKE DLARFAVREY NNKNNALLEF VRVVKAKEQV VSGMMHYLTV EVNDAGKKKL YEAKVWEQVW MNFRQLQEFT YLGDA

Formula weight

15454.02 Da

Source organism

Ananas comosus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.1 %, Completeness (bb): 99.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.1 % (1509 of 1587)	98.1 % (816 of 832)	90.0 % (549 of 610)	99.3 % (144 of 145)
Backbone	99.5 % (792 of 796)	98.9 % (267 of 270)	100.0 % (398 of 398)	99.2 % (127 of 128)
Sidechain	91.9 % (845 of 919)	97.7 % (549 of 562)	82.1 % (279 of 340)	100.0 % (17 of 17)
Aromatic	46.8 % (59 of 126)	90.5 % (57 of 63)	0.0 % (0 of 61)	100.0 % (2 of 2)
Methyl	99.2 % (127 of 128)	98.4 % (63 of 64)	100.0 % (64 of 64)

1. Pineapple Cystatin

MADEQPKKPV PAAEEAPAAE AEAEEEEGLH LEDDQEPREH PIMGGIYDAP LNNENGFDKE DLARFAVREY NNKNNALLEF VRVVKAKEQV VSGMMHYLTV EVNDAGKKKL YEAKVWEQVW MNFRQLQEFT YLGDA

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
8	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
9	KCl	natural abundance	20 mM
10	NaN3	natural abundance	1 mM
11	2-mercaptoethanol	natural abundance	1 mM
12	Benzamidine	natural abundance	4 mM
13	D2O	natural abundance	100 %

LACS Plot; CA

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

Referencing offset: -0.02 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.02 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.02 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: 0.41 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L4V, Strand ID: A Detail

Release date

2011-08-16

Citation

Resonance assignments and secondary structure of a phytocystatin from Ananas comosus
Irene, D., Chen, B., Lo, S., Liu, T., Tzen, J., Chyan, C.
Biomol. NMR Assign. (2012), 6, 99-101, PubMed 21814766 , DOI 10.1007/s12104-011-9334-1 , Abstract

Related entities 1. Pineapple Cystatin, : 1 : 9 entities Detail

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.1 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
8	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
9	KCl	natural abundance	20 mM
10	NaN3	natural abundance	1 mM
11	2-mercaptoethanol	natural abundance	1 mM
12	Benzamidine	natural abundance	4 mM
13	D2O	natural abundance	100 %

3 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

4 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

5 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

6 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

7 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

8 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

9 3D C(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

10 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

11 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

12 2D DQF-COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.1 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
8	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
9	KCl	natural abundance	20 mM
10	NaN3	natural abundance	1 mM
11	2-mercaptoethanol	natural abundance	1 mM
12	Benzamidine	natural abundance	4 mM
13	D2O	natural abundance	100 %

13 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.1 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
8	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
9	KCl	natural abundance	20 mM
10	NaN3	natural abundance	1 mM
11	2-mercaptoethanol	natural abundance	1 mM
12	Benzamidine	natural abundance	4 mM
13	D2O	natural abundance	100 %

14 3D HCCH-COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.1 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
8	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
9	KCl	natural abundance	20 mM
10	NaN3	natural abundance	1 mM
11	2-mercaptoethanol	natural abundance	1 mM
12	Benzamidine	natural abundance	4 mM
13	D2O	natural abundance	100 %

15 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.1 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
8	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
9	KCl	natural abundance	20 mM
10	NaN3	natural abundance	1 mM
11	2-mercaptoethanol	natural abundance	1 mM
12	Benzamidine	natural abundance	4 mM
13	D2O	natural abundance	100 %

16 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.5 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
1	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
2	KCl	natural abundance	20 mM
3	NaN3	natural abundance	1 mM
4	2-mercaptoethanol	natural abundance	1 mM
5	Benzamidine	natural abundance	4 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

17 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.1 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
8	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
9	KCl	natural abundance	20 mM
10	NaN3	natural abundance	1 mM
11	2-mercaptoethanol	natural abundance	1 mM
12	Benzamidine	natural abundance	4 mM
13	D2O	natural abundance	100 %

18 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.1) K, pH 6.1 (±0.05), Details in 20mM KCl, 1mM NaN3, 1mM 2-mercaptoethanol, 4mM Benzamidine

#	Name	Isotope labeling	Concentration
8	Pineapple Cystatin	[U-99% 13C; U-99% 15N]	0.7 ~ 1.0 (±0.05) mM
9	KCl	natural abundance	20 mM
10	NaN3	natural abundance	1 mM
11	2-mercaptoethanol	natural abundance	1 mM
12	Benzamidine	natural abundance	4 mM
13	D2O	natural abundance	100 %

nullKeywords Cystatin

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Found 1 Document (0.864 seconds)

BMRB: 17258

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Pineapple Cystatin, : 1 : 9 entities Detail

Experiments performed 18 experiments Detail

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