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BMRB: 5836

1POQ

Backbone 1H, 13C, 15N chemical shifts and coupling constants of Yersinia pseudotuberculosis-derived mitogen

Authors

Liew, C., Donadini, R., Fields, B.A., Mackay, J.P.

Assembly

Yersinia pseudotuberculosis-derived mitogen

Entity

1. Yersinia pseudotuberculosis-derived mitogen (polymer, Thiol state: all disulfide bound), 119 monomers, 13207.65 Da Detail

LRIPNIATYT GTIQGKGEVC IIGNKEGKTR GGELYAVLHS TNVNADMTLI LLRNVGGNGW GEIKRNDIDK PLKYEDYYTS GLSWIWKIKN NSSETSNYSL DATVHDDKED SDVLTKCPV

Formula weight

13207.65 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS20:SG	1:CYS117:SG

Source organism

Yersinia pseudotuberculosis

Exptl. method

NMR

Refine. method

simulated annealing, molecular dynamics, torsion angle dynamics

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete1

Sequence coverage: 81.5 %, Completeness: 39.6 %, Completeness (bb): 32.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	39.6 % (538 of 1359)	70.1 % (493 of 703)	6.7 % (35 of 526)	7.7 % (10 of 130)
Backbone	32.1 % (227 of 708)	76.1 % (188 of 247)	8.4 % (29 of 345)	8.6 % (10 of 116)
Sidechain	42.2 % (320 of 758)	66.9 % (305 of 456)	5.2 % (15 of 288)	0.0 % (0 of 14)
Aromatic	35.9 % (33 of 92)	71.7 % (33 of 46)	0.0 % (0 of 43)	0.0 % (0 of 3)
Methyl	42.6 % (58 of 136)	80.9 % (55 of 68)	4.4 % (3 of 68)

1. Yersinia pseudotuberculosis-derived mitogen

LRIPNIATYT GTIQGKGEVC IIGNKEGKTR GGELYAVLHS TNVNADMTLI LLRNVGGNGW GEIKRNDIDK PLKYEDYYTS GLSWIWKIKN NSSETSNYSL DATVHDDKED SDVLTKCPV

Show sample condition

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

Chem. Shift Complete2

Sequence coverage: 77.3 %, Completeness: 37.0 %, Completeness (bb): 42.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	37.0 % (1007 of 2718)	47.6 % (669 of 1406)	21.8 % (229 of 1052)	41.9 % (109 of 260)
Backbone	42.9 % (607 of 1416)	60.5 % (299 of 494)	29.9 % (206 of 690)	44.0 % (102 of 232)
Sidechain	32.1 % (486 of 1516)	40.6 % (370 of 912)	18.9 % (109 of 576)	25.0 % (7 of 28)
Aromatic	20.1 % (37 of 184)	38.0 % (35 of 92)	2.3 % (2 of 86)	0.0 % (0 of 6)
Methyl	26.8 % (73 of 272)	45.6 % (62 of 136)	8.1 % (11 of 136)

1. Yersinia pseudotuberculosis-derived mitogen

LRIPNIATYT GTIQGKGEVC IIGNKEGKTR GGELYAVLHS TNVNADMTLI LLRNVGGNGW GEIKRNDIDK PLKYEDYYTS GLSWIWKIKN NSSETSNYSL DATVHDDKED SDVLTKCPV

Show sample condition

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.0
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.0

Referencing offset: 2.06 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.0
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.0

Referencing offset: 2.06 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 1POQ, Strand ID: A Detail

Coupling constant

28 J values in 1 lists
Temperature 298 (±0.1) K, pH 6.5 (±0.2) Detail

Release date

2003-06-17

Citation

Backbone 1H, 13C, 15N chemical shifts and coupling constants of Yersinia pseudotuberculosis-derived mitogen
Liew, C., Donadini, R., Fields, B.A., Mackay, J.P.

Related entities 1. Yersinia pseudotuberculosis-derived mitogen, : 1 : 1 : 2 entities Detail

Experiments performed 8 experiments Detail

1 DQF-COSY

Instrument

Model Bruker DRX (600 MHz)

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

2 2D TOCSY

Instrument

Model Bruker DRX (600 MHz)

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

3 2D NOESY

Instrument

Model Bruker DRX (600 MHz)

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

4 HNHA

Instrument

Model Bruker DRX (600 MHz)

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

5 HN(CO)CA

Instrument

Model Bruker DRX (600 MHz)

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

6 HNCA

Instrument

Model Bruker DRX (600 MHz)

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

7 CBCA(CO)NH

Instrument

Model Bruker DRX (600 MHz)

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

8 HNCACB

Instrument

Model Bruker DRX (600 MHz)

Sample #1

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	Yersinia pseudotuberculosis-derived mitogen	[U-95% 13C; U-90% 15N]		0.5 mM

Sample #2

Temperature 298 (±0.1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	Yersinia pseudotuberculosis-derived mitogen			0.5 mM

null

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Found 1 Document (1.605 seconds)

BMRB: 5836

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Chemical shift reference

Chemical shift reference

Related entities 1. Yersinia pseudotuberculosis-derived mitogen, : 1 : 1 : 2 entities Detail

Experiments performed 8 experiments Detail

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