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Found 1 Document (1.34 seconds)

BMRB: 6406

1B88

Backbone and side chain chemical shift assignments of a TRAV14-3 mouse T cell receptor domain

Authors

Hu, J.

Assembly

TCR Va2.6Ja38

Entity

1. TCR Va2.6Ja38 (polymer, Thiol state: all disulfide bound), 114 monomers, 12689.08 Da Detail

MQQVRQSPQS LTVWEGETAI LNCSYENSAF DYFPWYQQFP GEGPALLISI LSVSNKKEDG RFTIFFNKRE KKLSLHIADS QPGDSATYFC AASASFGDNS KLIWGLGTSL VVNP

Formula weight

12689.08 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	0:CYS23:SG	1:CYS90:SG

Source organism

Mus musculus

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 93.3 %, Completeness (bb): 97.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.3 % (1249 of 1338)	92.6 % (642 of 693)	93.1 % (485 of 521)	98.4 % (122 of 124)
Backbone	97.9 % (658 of 672)	96.5 % (222 of 230)	98.8 % (330 of 334)	98.1 % (106 of 108)
Sidechain	90.3 % (697 of 772)	90.7 % (420 of 463)	89.1 % (261 of 293)	100.0 % (16 of 16)
Aromatic	62.5 % (95 of 152)	64.5 % (49 of 76)	58.9 % (43 of 73)	100.0 % (3 of 3)
Methyl	100.0 % (110 of 110)	100.0 % (55 of 55)	100.0 % (55 of 55)

1. TCR Va2.6 domain

MQQVRQSPQS LTVWEGETAI LNCSYENSAF DYFPWYQQFP GEGPALLISI LSVSNKKEDG RFTIFFNKRE KKLSLHIADS QPGDSATYFC AASASFGDNS KLIWGLGTSL VVNP

Show sample condition

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

LACS Plot; CA

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

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: 0.76 ppm, Outliers: 1 Detail

Release date

2005-01-13

Citation

Letter to the Editor: Backbone and side chain resonance assignments of a TRAV14-3 mouse T cell receptor domain
Hu, J., Plaksin, D., Margulies, D.H.
J. Biomol. NMR (2005), 31, 271-272, PubMed , DOI:

Related entities 1. TCR Va2.6Ja38, : 1 : 2 : 363 entities Detail

Experiments performed 21 experiments Detail

1 1H-15N HSQC

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

2 HNCACB

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

3 CBCA(CO)NH

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

4 HNCO

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

5 HNCOCO

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

6 HNCG arom

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

7 HN(CO)CG arom

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

8 HNCG

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

9 HN(CO)C

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

10 HNHA

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

11 HBHA(CO)NH

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

12 DIPSI-H(CCO)NH

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

13 DIPSI-C(CCO)NH

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

14 HAHB

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

15 HCCH-TOCSY

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

16 HCCH-COSY

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

17 1H-13C HSQC

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

18 15N-HOHAHA-HSQC

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

19 15N-NOESY-HSQC

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

20 13C-15N NOESY

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

21 13C-13C NOESY

Instrument

#1 Model Bruker DMX (600 MHz)

#2 Model Bruker DMX (750 MHz)

Sample #1

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	TCR Va2.6 domain	[U-95% 15N]		0.94 mM

Sample #2

Temperature 300 (±1) K, pH 7.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	TCR Va2.6 domain	[U-95% 13C; U-95% 15N]		0.91 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr6406_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)
1:23:CYS:SG	1:90:CYS:SG	oxidized, CA 54.71, CB 43.6 ppm	oxidized, CA 52.81, CB 44.02 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr6406_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	Va2.6_shifts_Jin_Hu_112304.doc	Warning	1369		100.0 (chain: 1, length: 114)
1	Chemical shift references	chemical_shift_reference	OK	3		No information

Assigned chemical shifts

Saveframe: Va2.6_shifts_Jin_Hu_112304.doc
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 114, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 760
  - ¹³C chemical shifts: 489
  - ¹⁵N chemical shifts: 120
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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

Keywords NMR assignments, TRAV14-3*02, TRAJ38*01 domain, T cell receptor

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
22	ASN	CG	176.538
55	ASN	CG	177.289
79	ASP	CG	170.72
84	ASP	CG	179.729
99	ASN	CG	177.17

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	693	648	93.5
¹³C chemical shifts	521	484	92.9
¹⁵N chemical shifts	127	120	94.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	230	226	98.3
¹³C chemical shifts	228	223	97.8
¹⁵N chemical shifts	108	104	96.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	56	100.0
¹³C chemical shifts	56	56	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	463	422	91.1
¹³C chemical shifts	293	261	89.1
¹⁵N chemical shifts	19	16	84.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	76	46	60.5
¹³C chemical shifts	73	43	58.9
¹⁵N chemical shifts	3	3	100.0

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Found 1 Document (1.34 seconds)

BMRB: 6406

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. TCR Va2.6Ja38, : 1 : 2 : 363 entities Detail

Experiments performed 21 experiments Detail

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