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BMRB: 18011

2LVV

NMR assignments for TB24

Authors

Ames, J.

Assembly

Tb24

Entity

1. Tb24 (polymer, Thiol state: all free), 218 monomers, 24238.00 Da Detail

MGCSGSKDTT NSKDGAASKG GKDGKTTADR KVAWERIRCA IPRDKDAESK SRRIELFKQF DTNGTGKLGF REVLDGCYGI LKLDEFTTHL PDIVQRAFDK AKDLGNKVKG VGEEDLVEFL EFRLMLCYIY DIFELTVMFD TMDKDGSLLL ELQEFKEALP KLKEWGVDIT DATTVFNEID TNGSGVVTFD EFSCWAVTKK LQVCGDPDGE ENGANEGN

Formula weight

24238.0 Da

Source organism

Trypanosoma brucei

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.6 %, Completeness: 84.0 %, Completeness (bb): 94.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.0 % (2098 of 2498)	82.0 % (1064 of 1297)	85.1 % (827 of 972)	90.4 % (207 of 229)
Backbone	94.3 % (1226 of 1300)	94.9 % (431 of 454)	94.6 % (598 of 632)	92.1 % (197 of 214)
Sidechain	76.1 % (1061 of 1394)	75.1 % (633 of 843)	78.0 % (418 of 536)	66.7 % (10 of 15)
Aromatic	53.1 % (103 of 194)	100.0 % (97 of 97)	3.2 % (3 of 94)	100.0 % (3 of 3)
Methyl	95.0 % (209 of 220)	96.4 % (106 of 110)	93.6 % (103 of 110)

1. Tb24

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	Tb24	[U-98% 13C; U-98% 15N]	1.0 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	sodium phosphate	natural abundance	50 mM

LACS Plot; CA

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

Referencing offset: -0.16 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.16 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: -0.11 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2LVV, Strand ID: A Detail

Release date

2012-03-26

Citation

(1)H, (15)N, and (13)C chemical shift assignments of the calflagin Tb24 flagellar calcium binding protein of Trypanosoma brucei
Xu, X., Olson, C.L., Engman, D.M., Ames, J.B.
Biomol. NMR Assign. (2013), 7, 9-12, PubMed 22382573 , DOI 10.1007/s12104-012-9366-1 , Abstract

Related entities 1. Tb24, : 1 : 2 : 16 entities Detail

Experiments performed 6 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18011_2lvv.nef
Input source #2: Coordindates	2lvv.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
MGCSGSKDTTNSKDGAASKGGKDGKTTADRKVAWERIRCAIPRDKDAESKSRRIELFKQFDTNGTGKLGFREVLDGCYGILKLDEFTTHLPDIVQRAFDK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGCSGSKDTTNSKDGAASKGGKDGKTTADRKVAWERIRCAIPRDKDAESKSRRIELFKQFDTNGTGKLGFREVLDGCYGILKLDEFTTHLPDIVQRAFDK

-------110-------120-------130-------140-------150-------160-------170-------180-------190-------200
AKDLGNKVKGVGEEDLVEFLEFRLMLCYIYDIFELTVMFDTMDKDGSLLLELQEFKEALPKLKEWGVDITDATTVFNEIDTNGSGVVTFDEFSCWAVTKK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
AKDLGNKVKGVGEEDLVEFLEFRLMLCYIYDIFELTVMFDTMDKDGSLLLELQEFKEALPKLKEWGVDITDATTVFNEIDTNGSGVVTFDEFSCWAVTKK

-------210-------220------
LQVCGDPDGEENGANEGNLEHHHHHH
||||||||||||||||||||||||||
LQVCGDPDGEENGANEGNLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	226	0	0	100.0

Content subtype: combined_18011_2lvv.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	2058		95.1 (chain: A, length: 226)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	4153 (1)	noe	92.0 (chain: A, length: 226)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	156 (1)	hbond	49.1 (chain: A, length: 226)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	238 (238)	.	60.6 (chain: A, length: 226)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 226, Sequence coverage: 95.1%
- Total number of assignments
  - ¹H chemical shifts: 1040
  - ¹³C chemical shifts: 817
  - ¹⁵N chemical shifts: 201
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
161	LYS	HZ1	7.063
161	LYS	HZ2	7.063
161	LYS	HZ3	7.063

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1346	1037	77.0
¹³C chemical shifts	1012	817	80.7
¹⁵N chemical shifts	246	201	81.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	470	426	90.6
¹³C chemical shifts	452	402	88.9
¹⁵N chemical shifts	222	191	86.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	876	611	69.7
¹³C chemical shifts	560	415	74.1
¹⁵N chemical shifts	24	10	41.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	116	111	95.7
¹³C chemical shifts	116	108	93.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	109	97	89.0
¹³C chemical shifts	106	0	0.0
¹⁵N chemical shifts	3	3	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 226, Sequence coverage: 92.0%
- Total number of restraints: 4152
- Weight of restraints: 1.0 (4152)
- Potential type of restraints: square-well-parabolic (4152)
- Range of distance target values: 1.45, 8.5 (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: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 226, Sequence coverage: 49.1%
  - Total number of restraints: 156
  - Weight of restraints: 1.0 (156)
  - Potential type of restraints: square-well-parabolic (156)
  - Range of distance target values: 1.15, 1.65 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 226, Sequence coverage: 60.6%
- Total number of restraints: 238
- Total number of restraints per polymer type: 238
- Weight of restraints: 1.0 (238)
- Potential type of restraints: square-well-parabolic (238)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

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Found 1 Document (0.72 seconds)

BMRB: 18011

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Tb24, : 1 : 2 : 16 entities Detail

Experiments performed 6 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail