BMRB: 6069

Chemical Shift Assignments for Precarnobacteriocin B2

Authors

Sprules, T., Kawulka, K.E., Gibbs, A.C., Wishart, D.S., Vederas, J.C.

Assembly

Precarnobacteriocin B2

Entity

1. Precarnobacteriocin B2 (polymer, Thiol state: all disulfide bound), 64 monomers, 6740.513 Da Detail

MNSVKELNVK EMKQLHGGVN YGNGVSCSKT KCSVNWGQAF QERYTAGINS FVSGVASGAG SIGR

Formula weight

6740.513 Da

Entity Connection

disulfide 1 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS27:SG	1:CYS32:SG

Source organism

Carnobacterium maltaromaticum

Exptl. method

NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 81.2 %, Completeness (bb): 82.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	81.2 % (569 of 701)	87.9 % (319 of 363)	67.0 % (177 of 264)	98.6 % (73 of 74)
Backbone	82.3 % (316 of 384)	95.7 % (132 of 138)	66.5 % (121 of 182)	98.4 % (63 of 64)
Sidechain	82.7 % (307 of 371)	83.1 % (187 of 225)	80.9 % (110 of 136)	100.0 % (10 of 10)
Aromatic	32.7 % (17 of 52)	61.5 % (16 of 26)	0.0 % (0 of 25)	100.0 % (1 of 1)
Methyl	96.4 % (54 of 56)	96.4 % (27 of 28)	96.4 % (27 of 28)

1. precarnobacteriocin B2

MNSVKELNVK EMKQLHGGVN YGNGVSCSKT KCSVNWGQAF QERYTAGINS FVSGVASGAG SIGR

Show sample condition

Sample #1

Temperature 308 (±0.1) K, pH 2.0 (±0.5)

#	Name	Isotope labeling	Type	Concentration
1	precarnobacteriocin B2	[U-15N]		1.0 mM
2	DSS			0.025 mM
3	trifluoroethanol-d3	[U-99.9% D]		30 %

Sample #2

Temperature 308 (±0.1) K, pH 2.0 (±0.5)

#	Name	Isotope labeling	Type	Concentration
4	precarnobacteriocin B2	[U-13C; U-15N]		1.0 mM
5	DSS			0.025 mM
6	trifluoroethanol-d3	[U-99.9% D]		30 %

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LACS Plot; CA

Referencing offset: -0.04 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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LACS Plot; CB

Referencing offset: -0.04 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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LACS Plot; HA

Referencing offset: -0.07 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495

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Protein Blocks Logo

Calculated from 20 models in PDB: 1RY3, Strand ID: A Detail

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Coupling constant

49 J values in 1 lists
Field strength (¹H) 600 MHz, Temperature 308 (±0.1) K, pH 2.0 (±0.5) Detail

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Temperature 308 (±0.1) K, pH 2.0 (±0.5)

List #1 J_HNHA, Field strength (¹H) 600 MHz, Details due to spectral overlap a complete set of coupling constants could not be obtained

Release date

2004-06-29

Citation 1

NMR solution structure of the precursor for carnobacteriocin B2, an antimicrobial peptide from Carnobacterium piscicola
Sprules, T., Kawulka, K.E., Gibbs, A.C., Wishart, D.S., Vederas, J.C.
Eur. J. Biochem. (2004), 271, 1748-1756, PubMed 15096213 , DOI 10.1111/j.1432-1033.2004.04085.x , Abstract

Show more 1 citaion

Citation 2

NMRPipe: a multidimensional spectral processing system based on UNIX pipes
Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., Bax, A.
J. Biomol. NMR (1995), 6, 277-293, PubMed 8520220 , Abstract

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Related entities 1. Precarnobacteriocin B2, : 1 : 1 : 8 entities Detail

Experiments performed 1 experiments Detail