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BMRB: 16382

2KL3

Solution NMR structure of the Rhodanese-like domain from Anabaena sp Alr3790 protein. Northeast Structural Genomics Consortium Target NsR437A

Authors

Eletsky, A., Belote, R.L., Ciccosanti, C., Janjua, H., Nair, R., Rost, B., Swapna, G.V.T., Acton, T.B., Xiao, R., Everett, J.K., Lee, H., Prestegard, J.H., Montelione, G.T., Szyperski, T.

Assembly

Alr3790

Entity

1. Alr3790 (polymer, Thiol state: not present), 132 monomers, 14517.89 Da Detail

MEPQSDAHVL KSRLEWGEPA FTILDVRDRS TYNDGHIMGA MAMPIEDLVD RASSSLEKSR DIYVYGAGDE QTSQAVNLLR SAGFEHVSEL KGGLAAWKAI GGPTEGIIES RTPAGADDYN VVSRLEHHHH HH

Formula weight

14517.89 Da

Source organism

Anabaena sp.

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 96.2 %, Completeness: 94.6 %, Completeness (bb): 95.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.6 % (1376 of 1454)	94.7 % (709 of 749)	94.2 % (537 of 570)	96.3 % (130 of 135)
Backbone	95.8 % (749 of 782)	95.2 % (258 of 271)	96.1 % (369 of 384)	96.1 % (122 of 127)
Sidechain	93.7 % (742 of 792)	94.4 % (451 of 478)	92.5 % (283 of 306)	100.0 % (8 of 8)
Aromatic	71.4 % (80 of 112)	75.0 % (42 of 56)	66.7 % (36 of 54)	100.0 % (2 of 2)
Methyl	100.0 % (136 of 136)	100.0 % (68 of 68)	100.0 % (68 of 68)

1. Alr3790

MEPQSDAHVL KSRLEWGEPA FTILDVRDRS TYNDGHIMGA MAMPIEDLVD RASSSLEKSR DIYVYGAGDE QTSQAVNLLR SAGFEHVSEL KGGLAAWKAI GGPTEGIIES RTPAGADDYN VVSRLEHHHH HH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
9	nsr437a	[U-2% 13C; U-100% 15N]	1 mM
10	MES	natural abundance	20 mM
11	sodium chloride	natural abundance	200 mM
12	calcium chloride	natural abundance	5 mM
13	DSS	natural abundance	50 uM
14	sodium azide	natural abundance	0.02 %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Sample #3

Solvent system 87% H2O/13% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
17	nsr437a	[U-2% 13C; U-100% 15N]	0.7 mM
18	MES	natural abundance	14.4 mM
19	sodium chloride	natural abundance	144 mM
20	calcium chloride	natural abundance	3.6 mM
21	DSS	natural abundance	36 uM
22	sodium azide	natural abundance	0.014 %
23	Pf1 phage	natural abundance	13.25 g/L
24	H2O	natural abundance	87 %
25	D2O	natural abundance	13 %

Sample #4

Solvent system 88% H2O/12% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
26	nsr437a	[U-2% 13C; U-100% 15N]	0.7 mM
27	MES	natural abundance	16 mM
28	sodium chloride	natural abundance	160 mM
29	calcium chloride	natural abundance	4 mM
30	DSS	natural abundance	40 uM
31	sodium azide	natural abundance	0.016 %
32	PEG	natural abundance	4.2 %
33	H2O	natural abundance	88 %
34	D2O	natural abundance	12 %

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: -0.04 ppm, Outliers: 1 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: 0.21 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KL3, Strand ID: A Detail

Release date

2009-09-14

Citation

Solution NMR structure of the Rhodanese-like domain from Anabaena sp Alr3790 protein. Northeast Structural Genomics Consortium Target NsR437A
Eletsky, A., Belote, R.L., Ciccosanti, C., Janjua, H., Nair, R., Rost, B., Swapna, G.V.T., Acton, T.B., Xiao, R., Everett, J.K., Lee, H., Prestegard, J.H., Montelione, G.T., Szyperski, T.
Proteins: Struct. Funct. Genet.

Related entities 1. Alr3790, : 1 : 13 entities Detail

Experiments performed 24 experiments Detail

1 1D 15N T1

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 1D 15N T2

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

3 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

4 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

5 2D 1H-13C CT-HSQC aliphatic

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

6 2D 1H-13C CT-HSQC aromatic

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

7 3D HNCO

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 3D HN(CA)CO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

9 3D CBCA(CO)NH

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

10 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

11 3D HBHA(CO)NH

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

12 3D (H)CCH-TOCSY aliphatic

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

13 3D (H)CCH-COSY aliphatic

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

14 3D (H)CCH-COSY aromatic

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

15 3D 1H-15N/13C NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

16 2D 1H-15N HSQC long-range (His)

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
9	nsr437a	[U-2% 13C; U-100% 15N]	1 mM
10	MES	natural abundance	20 mM
11	sodium chloride	natural abundance	200 mM
12	calcium chloride	natural abundance	5 mM
13	DSS	natural abundance	50 uM
14	sodium azide	natural abundance	0.02 %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

17 2D 1H-13C CT-HSQC methyl

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
9	nsr437a	[U-2% 13C; U-100% 15N]	1 mM
10	MES	natural abundance	20 mM
11	sodium chloride	natural abundance	200 mM
12	calcium chloride	natural abundance	5 mM
13	DSS	natural abundance	50 uM
14	sodium azide	natural abundance	0.02 %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

18 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
9	nsr437a	[U-2% 13C; U-100% 15N]	1 mM
10	MES	natural abundance	20 mM
11	sodium chloride	natural abundance	200 mM
12	calcium chloride	natural abundance	5 mM
13	DSS	natural abundance	50 uM
14	sodium azide	natural abundance	0.02 %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

19 2D 1H-15N TROSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
9	nsr437a	[U-2% 13C; U-100% 15N]	1 mM
10	MES	natural abundance	20 mM
11	sodium chloride	natural abundance	200 mM
12	calcium chloride	natural abundance	5 mM
13	DSS	natural abundance	50 uM
14	sodium azide	natural abundance	0.02 %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

20 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State anisotropic, Solvent system 87% H2O/13% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
17	nsr437a	[U-2% 13C; U-100% 15N]	0.7 mM
18	MES	natural abundance	14.4 mM
19	sodium chloride	natural abundance	144 mM
20	calcium chloride	natural abundance	3.6 mM
21	DSS	natural abundance	36 uM
22	sodium azide	natural abundance	0.014 %
23	Pf1 phage	natural abundance	13.25 g/L
24	H2O	natural abundance	87 %
25	D2O	natural abundance	13 %

21 2D 1H-15N TROSY

Instrument

Varian INOVA - 600 MHz

Sample

State anisotropic, Solvent system 87% H2O/13% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
17	nsr437a	[U-2% 13C; U-100% 15N]	0.7 mM
18	MES	natural abundance	14.4 mM
19	sodium chloride	natural abundance	144 mM
20	calcium chloride	natural abundance	3.6 mM
21	DSS	natural abundance	36 uM
22	sodium azide	natural abundance	0.014 %
23	Pf1 phage	natural abundance	13.25 g/L
24	H2O	natural abundance	87 %
25	D2O	natural abundance	13 %

22 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State anisotropic, Solvent system 88% H2O/12% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
26	nsr437a	[U-2% 13C; U-100% 15N]	0.7 mM
27	MES	natural abundance	16 mM
28	sodium chloride	natural abundance	160 mM
29	calcium chloride	natural abundance	4 mM
30	DSS	natural abundance	40 uM
31	sodium azide	natural abundance	0.016 %
32	PEG	natural abundance	4.2 %
33	H2O	natural abundance	88 %
34	D2O	natural abundance	12 %

23 2D 1H-15N TROSY

Instrument

Varian INOVA - 600 MHz

Sample

State anisotropic, Solvent system 88% H2O/12% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
26	nsr437a	[U-2% 13C; U-100% 15N]	0.7 mM
27	MES	natural abundance	16 mM
28	sodium chloride	natural abundance	160 mM
29	calcium chloride	natural abundance	4 mM
30	DSS	natural abundance	40 uM
31	sodium azide	natural abundance	0.016 %
32	PEG	natural abundance	4.2 %
33	H2O	natural abundance	88 %
34	D2O	natural abundance	12 %

24 2D CLEANEX

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	nsr437a	[U-100% 13C; U-100% 15N]	1 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DSS	natural abundance	50 uM
6	sodium azide	natural abundance	0.02 %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_16382_2kl3.nef
Input source #2: Coordindates	2kl3.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
MEPQSDAHVLKSRLEWGEPAFTILDVRDRSTYNDGHIMGAMAMPIEDLVDRASSSLEKSRDIYVYGAGDEQTSQAVNLLRSAGFEHVSELKGGLAAWKAI
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MEPQSDAHVLKSRLEWGEPAFTILDVRDRSTYNDGHIMGAMAMPIEDLVDRASSSLEKSRDIYVYGAGDEQTSQAVNLLRSAGFEHVSELKGGLAAWKAI

-------110-------120-------130--
GGPTEGIIESRTPAGADDYNVVSRLEHHHHHH
||||||||||||||||||||||||||||||||
GGPTEGIIESRTPAGADDYNVVSRLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	132	0	0	100.0

Content subtype: combined_16382_2kl3.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1390		95.5 (chain: A, length: 132)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	3563 (1)	noe	95.5 (chain: A, length: 132)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	220 (1)	hbond	59.1 (chain: A, length: 132)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_4	OK	128 (128)	.	62.9 (chain: A, length: 132)
1	RDC restraints	DYANA/DIANA_dipolar_coupling_6	Warning	36 (36)	.	27.3 (chain: A, length: 132)
2	RDC restraints	DYANA/DIANA_dipolar_coupling_7	Warning	27 (27)	.	20.5 (chain: A, length: 132)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 95.5%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MEPQSDAHVLKSRLEWGEPAFTILDVRDRSTYNDGHIMGAMAMPIEDLVDRASSSLEKSRDIYVYGAGDEQTSQAVNLLRSAGFEHVSELKGGLAAWKAI
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MEPQSDAHVLKSRLEWGEPAFTILDVRDRSTYNDGHIMGAMAMPIEDLVDRASSSLEKSRDIYVYGAGDEQTSQAVNLLRSAGFEHVSELKGGLAAWKAI
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110-------120-------130--
GGPTEGIIESRTPAGADDYNVVSRLEHHHHHH
||||||||||||||||||||||||||      
GGPTEGIIESRTPAGADDYNVVSRLE      
-------110-------120------

Total number of assignments
- ¹H chemical shifts: 713
- ¹³C chemical shifts: 534
- ¹⁵N chemical shifts: 143

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
8	HIS	ND1	215.792
8	HIS	NE2	175.805
27	ARG	HH11	7.024
27	ARG	HH12	7.024
27	ARG	HH22	10.29
27	ARG	HH21	7.027
27	ARG	NH1	74.713
27	ARG	NH2	74.216
36	HIS	ND1	195.274
36	HIS	NE2	176.636
86	HIS	ND1	181.682
86	HIS	NE2	174.248

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	749	709	94.7
¹³C chemical shifts	570	534	93.7
¹⁵N chemical shifts	143	135	94.4

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	271	258	95.2
¹³C chemical shifts	264	252	95.5
¹⁵N chemical shifts	127	120	94.5

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	478	451	94.4
¹³C chemical shifts	306	282	92.2
¹⁵N chemical shifts	16	15	93.8

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	72	72	100.0
¹³C chemical shifts	72	72	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	42	75.0
¹³C chemical shifts	54	36	66.7
¹⁵N chemical shifts	2	2	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: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 95.5%
- Total number of restraints: 3552
- Weight of restraints: 1.0 (3552)
- Potential type of restraints: upper-bound-parabolic (3552)
- Range of distance target values: 2.52, 6.0 (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: DYANA/DIANA_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 59.1%
  - Total number of restraints: 220
  - Weight of restraints: 1.0 (220)
  - Potential type of restraints: upper-bound-parabolic (220)
  - Range of distance target values: 1.5, 3.3 (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

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 62.9%
- Total number of restraints: 128
- Total number of restraints per polymer type: 128
- Weight of restraints: 1.0 (128)
- Potential type of restraints: square-well-parabolic (128)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: DYANA/DIANA_dipolar_coupling_6
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 27.3%
- Total number of restraints: 36
- Potential type of restraints: undefined (36)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
- Saveframe: DYANA/DIANA_dipolar_coupling_7
  - Status: Warning
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 20.5%
  - Total number of restraints: 27
  - Potential type of restraints: undefined (27)
  - Range of observed RDC values: 100.0, -100.0 (Hz)
  - RDC restraints per residue

Keywords alpha+beta

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BMRB: 16382

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Alr3790, : 1 : 13 entities Detail

Experiments performed 24 experiments Detail

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