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BMRB: 16298

2KIW

Solution NMR structure of the domain N-terminal to the integrase domain of SH1003 from Staphylococcus haemolyticus. Northeast Structural Genomics Consortium Target ShR105F (64-166).

Authors

Yang, Y., Ramelot, T.A., Belote, R.L., Foote, E.L., Janjua, H., Nair, R., Rost, B., Swapna, G., Acton, T.B., Xiao, R., Everett, J.K., Montelio, G.T., Kennedy, M.A.

Assembly

SH1003

Entity

1. SH1003 (polymer, Thiol state: not present), 111 monomers, 13094.74 Da Detail

TFKQVADDWL KQYANDVKVS SVRAREKAIQ HAIERFNTKP IQTIKKHDYQ RFVDDISAQY SKNYVDSIVA STNMIFKYAY DTRLIKAMPS EGIKRPKKKV SVELEHHHHH H

Formula weight

13094.74 Da

Source organism

Staphylococcus haemolyticus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.3 %, Completeness: 95.3 %, Completeness (bb): 96.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.3 % (1302 of 1366)	95.5 % (684 of 716)	94.7 % (503 of 531)	96.6 % (115 of 119)
Backbone	96.2 % (635 of 660)	96.8 % (213 of 220)	95.8 % (318 of 332)	96.3 % (104 of 108)
Sidechain	94.9 % (774 of 816)	95.0 % (471 of 496)	94.5 % (292 of 309)	100.0 % (11 of 11)
Aromatic	79.5 % (105 of 132)	80.3 % (53 of 66)	78.5 % (51 of 65)	100.0 % (1 of 1)
Methyl	100.0 % (112 of 112)	100.0 % (56 of 56)	100.0 % (56 of 56)

1. SH1003

TFKQVADDWL KQYANDVKVS SVRAREKAIQ HAIERFNTKP IQTIKKHDYQ RFVDDISAQY SKNYVDSIVA STNMIFKYAY DTRLIKAMPS EGIKRPKKKV SVELEHHHHH H

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	SH1003	natural abundance	0.79 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±10.0) mM
12	calcium chloride	natural abundance	5 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±10.0) mM
20	calcium chloride	natural abundance	5 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O	natural abundance	100 %

LACS Plot; CA

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

Referencing offset: -0.09 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.09 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: 0.05 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: -0.15 ppm, Outliers: 4 Detail

Protein Blocks Logo

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

Release date

2009-06-10

Citation

Solution NMR structure of the domain N-terminal to the integrase domain of SH1003 from Staphylococcus haemolyticus. Northeast Structural Genomics Consortium Target ShR105F (64-166)
Yang, Y., Ramelot, T.A., Belote, R.L., Foote, E.L., Janjua, H., Nair, R., Rost, B., Swapna, G., Acton, T.B., Xiao, R., Everett, J.K., Montelio, G.T., Kennedy, M.A.
Not known

Related entities 1. SH1003, : 1 : 4 entities Detail

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

3 2D 1H-13C HSQC (ct)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	SH1003	natural abundance	0.79 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±10.0) mM
12	calcium chloride	natural abundance	5 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

4 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

5 3D 1H-13C NOESY (aliph)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

7 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

9 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

10 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

11 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

12 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

13 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

14 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

15 3D HCCH-COSY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

16 3D (H)CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±10.0) mM
20	calcium chloride	natural abundance	5 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O	natural abundance	100 %

17 4D CC NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±10.0) mM
20	calcium chloride	natural abundance	5 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O	natural abundance	100 %

18 2D 1H-13C HSQC (no ct)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	SH1003	natural abundance	0.79 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±10.0) mM
12	calcium chloride	natural abundance	5 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

19 3D 1H-13C NOESY (arom)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	SH1003	[U-100% 13C; U-100% 15N]	0.84 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16298_2kiw.nef
Input source #2: Coordindates	2kiw.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

-----70--------80--------90-------100-------110-------120-------130-------140-------150-------160---
TFKQVADDWLKQYANDVKVSSVRAREKAIQHAIERFNTKPIQTIKKHDYQRFVDDISAQYSKNYVDSIVASTNMIFKYAYDTRLIKAMPSEGIKRPKKKV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
TFKQVADDWLKQYANDVKVSSVRAREKAIQHAIERFNTKPIQTIKKHDYQRFVDDISAQYSKNYVDSIVASTNMIFKYAYDTRLIKAMPSEGIKRPKKKV
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

----170----
SVELEHHHHHH
|||||||||||
SVELEHHHHHH
-------110-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	111	0	0	100.0

Content subtype: combined_16298_2kiw.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1314		97.3 (chain: A, length: 111)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1397 (1)	noe	92.8 (chain: A, length: 111)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	96 (1)	hbond	61.3 (chain: A, length: 111)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	152 (152)	.	73.9 (chain: A, length: 111)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 97.3%

-----70--------80--------90-------100-------110-------120-------130-------140-------150-------160---
TFKQVADDWLKQYANDVKVSSVRAREKAIQHAIERFNTKPIQTIKKHDYQRFVDDISAQYSKNYVDSIVASTNMIFKYAYDTRLIKAMPSEGIKRPKKKV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
TFKQVADDWLKQYANDVKVSSVRAREKAIQHAIERFNTKPIQTIKKHDYQRFVDDISAQYSKNYVDSIVASTNMIFKYAYDTRLIKAMPSEGIKRPKKKV

----170----
SVELEHHHHHH
||||||   ||
SVELEH...HH

Total number of assignments
- ¹H chemical shifts: 687
- ¹³C chemical shifts: 511
- ¹⁵N chemical shifts: 116

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
67	GLN	CD	180.6
75	GLN	CD	180.4
78	ASN	CG	176.7
83	SER	HG	5.66
84	SER	HG	5.53
93	GLN	CD	179.6
100	ASN	CG	176.7
105	GLN	CD	180.6
106	THR	HG1	5.27
110	HIS	ND1	231.0
110	HIS	NE2	176.6
113	GLN	CD	180.2
122	GLN	CD	179.6
126	ASN	CG	176.4
134	SER	HG	5.17
136	ASN	CG	175.5

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	716	682	95.3
¹³C chemical shifts	531	501	94.4
¹⁵N chemical shifts	125	114	91.2

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	220	211	95.9
¹³C chemical shifts	222	209	94.1
¹⁵N chemical shifts	108	103	95.4

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	496	471	95.0
¹³C chemical shifts	309	292	94.5
¹⁵N chemical shifts	17	11	64.7

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	58	58	100.0
¹³C chemical shifts	58	58	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	66	53	80.3
¹³C chemical shifts	65	51	78.5
¹⁵N chemical shifts	1	1	100.0

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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 92.8%
- Total number of restraints: 1392
- Weight of restraints: 1.0 (1392)
- Potential type of restraints: square-well-parabolic (1392)
- Range of distance target values: 2.6, 3.98 (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_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 61.3%
  - Total number of restraints: 96
  - Weight of restraints: 1.0 (96)
  - Potential type of restraints: square-well-parabolic (96)
  - Range of distance target values: 2.0, 3.0 (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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 73.9%
- Total number of restraints: 152
- Total number of restraints per polymer type: 152
- Weight of restraints: 1.0 (152)
- Potential type of restraints: square-well-parabolic (152)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords alpha

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Found 1 Document (0.669 seconds)

BMRB: 16298

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. SH1003, : 1 : 4 entities Detail

Experiments performed 19 experiments Detail

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NMR combined restraints 5 contents Detail