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BMRB: 18563

2LVC

Solution NMR Structure of Ig like domain (805-892) of Obscurin-like protein 1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8578K

Authors

Pulavarti, S., Eletsky, A., Sukumaran, D.K., Lee, D., Kohan, E., Janjua, H., Xiao, R., Acton, T.B., Everett, J.K., Pederson, K.-., Prestegard, J., Montelione, G.T., Szyperski, T.

Assembly

HR8578K

Entity

1. HR8578K (polymer, Thiol state: all free), 91 monomers, 10241.32 Da Detail

SHMPVHIVDP REHVFVHAIT SECVMLACEV DREDAPVRWY KDGQEVEESD FVVLENEGPH RRLVLPATQP SDGGEFQCVA GDECAYFTVT I

Formula weight

10241.32 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 95.5 %, Completeness (bb): 96.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.5 % (971 of 1017)	95.2 % (497 of 522)	95.6 % (387 of 405)	96.7 % (87 of 90)
Backbone	96.1 % (513 of 534)	94.5 % (171 of 181)	97.0 % (260 of 268)	96.5 % (82 of 85)
Sidechain	94.2 % (536 of 569)	93.8 % (320 of 341)	94.6 % (211 of 223)	100.0 % (5 of 5)
Aromatic	83.0 % (73 of 88)	81.8 % (36 of 44)	83.7 % (36 of 43)	100.0 % (1 of 1)
Methyl	96.0 % (96 of 100)	96.0 % (48 of 50)	96.0 % (48 of 50)

1. HR8578K

SHMPVHIVDP REHVFVHAIT SECVMLACEV DREDAPVRWY KDGQEVEESD FVVLENEGPH RRLVLPATQP SDGGEFQCVA GDECAYFTVT I

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
11	HR8578K.010	[U-5% 13C; U-100% 15N]	1.0 mM
12	NaN3	natural abundance	0.02 %
13	DTT	natural abundance	10 mM
14	CaCL2	natural abundance	5 mM
15	NaCL	natural abundance	100 mM
16	Proteinase Inhibitors	natural abundance	1 na
17	MES pH 6.5	natural abundance	20 mM
18	D2O	natural abundance	10 %
19	DSS	natural abundance	50 uM
20	H2O	natural abundance	90 %

Sample #3

Solvent system 80% H2O/20% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM HR8578K.010, 80% H2O/20% D2O

#	Name	Isotope labeling	Concentration
21	HR8578K.010	[U-5% 13C; U-100% 15N]	0.6 mM
22	NaN3	natural abundance	0.02 %
23	DTT	natural abundance	10 mM
24	CaCL2	natural abundance	5 mM
25	NaCL	natural abundance	100 mM
26	Proteinase Inhibitors	natural abundance	1 na
27	MES pH 6.5	natural abundance	20 mM
28	D2O	natural abundance	10 %
29	DSS	natural abundance	50 uM
30	PF1 Phage	natural abundance	12.5 mg/mL
31	H2O	natural abundance	80 %

Sample #4

Solvent system 80% H2O/20% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM HR8578K.010, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
32	HR8578K.010	[U-5% 13C; U-100% 15N]	0.6 mM
33	NaN3	natural abundance	0.02 %
34	DTT	natural abundance	10 mM
35	CaCL2	natural abundance	5 mM
36	NaCL	natural abundance	100 mM
37	Proteinase Inhibitors	natural abundance	1 na
38	MES pH 6.5	natural abundance	20 mM
39	D2O	natural abundance	10 %
40	DSS	natural abundance	50 uM
41	PEG	natural abundance	4 %
42	H2O	natural abundance	80 %

LACS Plot; CA

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

Referencing offset: 0.08 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 0.08 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.01 ppm, Outliers: 5 Detail

LACS Plot; CO

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

Referencing offset: 0.84 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2013-01-02

Related entities 1. HR8578K, : 1 : 2 : 254 entities Detail

Interaction partners 1. HR8578K, : 16 interactors Detail

More details for 16 interactors identified by 11 citations

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

2 2D 1H-13C (CT-27 ms) HSQC

Instrument

Varian INOVA - 750 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

3 3D HNCO

Instrument

Varian INOVA - 750 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

5 3D HNCACB

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

6 3D HN(CA)CO

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

7 3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY

Instrument

Varian INOVA - 750 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

8 2D 1H-13C (CT-28 ms) HSQC

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
11	HR8578K.010	[U-5% 13C; U-100% 15N]	1.0 mM
12	NaN3	natural abundance	0.02 %
13	DTT	natural abundance	10 mM
14	CaCL2	natural abundance	5 mM
15	NaCL	natural abundance	100 mM
16	Proteinase Inhibitors	natural abundance	1 na
17	MES pH 6.5	natural abundance	20 mM
18	D2O	natural abundance	10 %
19	DSS	natural abundance	50 uM
20	H2O	natural abundance	90 %

9 2D 1H-13C (CT-56 ms) HSQC

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

10 2D 1H-13C (CT-42 ms) HSQC

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

11 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

12 3D HCCH-TOCSY

Instrument

Varian INOVA - 750 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

13 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

14 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

15 3D HCCH-COSY (Aliphatic)

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

16 3D HCCH-COSY (Aromatic)

Instrument

Varian INOVA - 600 MHz High-Field NMR facility at UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HR8578K.009	[U-100% 13C; U-100% 15N]	1.0 mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	10 mM
4	CaCL2	natural abundance	5 mM
5	NaCL	natural abundance	100 mM
6	Proteinase Inhibitors	natural abundance	1 na
7	MES pH 6.5	natural abundance	20 mM
8	D2O	natural abundance	10 %
9	DSS	natural abundance	50 uM
10	H2O	natural abundance	90 %

17 2D 1H-15N HSQC J-mod

Instrument

Varian INOVA - 600 MHz Univ. of Georgia

Sample

State anisotropic, Solvent system 80% H2O/20% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM HR8578K.010, 80% H2O/20% D2O

#	Name	Isotope labeling	Concentration
21	HR8578K.010	[U-5% 13C; U-100% 15N]	0.6 mM
22	NaN3	natural abundance	0.02 %
23	DTT	natural abundance	10 mM
24	CaCL2	natural abundance	5 mM
25	NaCL	natural abundance	100 mM
26	Proteinase Inhibitors	natural abundance	1 na
27	MES pH 6.5	natural abundance	20 mM
28	D2O	natural abundance	10 %
29	DSS	natural abundance	50 uM
30	PF1 Phage	natural abundance	12.5 mg/mL
31	H2O	natural abundance	80 %

18 2D 1H-15N HSQC J-mod

Instrument

Varian INOVA - 600 MHz Univ. of Georgia

Sample

State anisotropic, Solvent system 80% H2O/20% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM HR8578K.010, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
32	HR8578K.010	[U-5% 13C; U-100% 15N]	0.6 mM
33	NaN3	natural abundance	0.02 %
34	DTT	natural abundance	10 mM
35	CaCL2	natural abundance	5 mM
36	NaCL	natural abundance	100 mM
37	Proteinase Inhibitors	natural abundance	1 na
38	MES pH 6.5	natural abundance	20 mM
39	D2O	natural abundance	10 %
40	DSS	natural abundance	50 uM
41	PEG	natural abundance	4 %
42	H2O	natural abundance	80 %

19 2D 1H-15N HSQC J-mod

Instrument

Varian INOVA - 600 MHz Univ. of Georgia

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.0 mM HR8578K.009, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
11	HR8578K.010	[U-5% 13C; U-100% 15N]	1.0 mM
12	NaN3	natural abundance	0.02 %
13	DTT	natural abundance	10 mM
14	CaCL2	natural abundance	5 mM
15	NaCL	natural abundance	100 mM
16	Proteinase Inhibitors	natural abundance	1 na
17	MES pH 6.5	natural abundance	20 mM
18	D2O	natural abundance	10 %
19	DSS	natural abundance	50 uM
20	H2O	natural abundance	90 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18563_2lvc.nef
Input source #2: Coordindates	2lvc.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

0--------10--------20--------30--------40--------50--------60--------70--------80--------90
SHMPVHIVDPREHVFVHAITSECVMLACEVDREDAPVRWYKDGQEVEESDFVVLENEGPHRRLVLPATQPSDGGEFQCVAGDECAYFTVTI
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SHMPVHIVDPREHVFVHAITSECVMLACEVDREDAPVRWYKDGQEVEESDFVVLENEGPHRRLVLPATQPSDGGEFQCVAGDECAYFTVTI
--------10--------20--------30--------40--------50--------60--------70--------80--------90-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	91	0	0	100.0

Content subtype: combined_18563_2lvc.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	993		98.9 (chain: A, length: 91)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1817 (1)	noe	97.8 (chain: A, length: 91)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	68 (68)	.	52.7 (chain: A, length: 91)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	74 (74)	.	81.3 (chain: A, length: 91)
2	RDC restraints	CNS/XPLOR_dipolar_coupling_5	OK	73 (73)	.	80.2 (chain: A, length: 91)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 91, Sequence coverage: 98.9%
- Total number of assignments
  - ¹H chemical shifts: 508
  - ¹³C chemical shifts: 393
  - ¹⁵N chemical shifts: 92
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	522	508	97.3
¹³C chemical shifts	405	393	97.0
¹⁵N chemical shifts	95	92	96.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	181	177	97.8
¹³C chemical shifts	182	178	97.8
¹⁵N chemical shifts	85	82	96.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	341	331	97.1
¹³C chemical shifts	223	215	96.4
¹⁵N chemical shifts	10	10	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	52	52	100.0
¹³C chemical shifts	52	52	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	36	81.8
¹³C chemical shifts	43	36	83.7
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 91, Sequence coverage: 97.8%
- Total number of restraints: 1814
- Weight of restraints: 1.0 (1814)
- Potential type of restraints: square-well-parabolic (1814)
- Range of distance target values: 1.62, 3.15 (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: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 91, Sequence coverage: 52.7%
- Total number of restraints: 68
- Total number of restraints per polymer type: 68
- Weight of restraints: 1.0 (68)
- Potential type of restraints: square-well-parabolic (68)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 91, Sequence coverage: 81.3%

0--------10--------20--------30--------40--------50--------60--------70--------80--------90
SHMPVHIVDPREHVFVHAITSECVMLACEVDREDAPVRWYKDGQEVEESDFVVLENEGPHRRLVLPATQPSDGGEFQCVAGDECAYFTVTI
    |  || |||||||||| | | |||||||||| || ||||||||||||||||||| |||||| ||  ||||||||||| |||||||||
....V..VD.REHVFVHAIT.E.V.LACEVDREDA.VR.YKDGQEVEESDFVVLENEG.HRRLVL.AT..SDGGEFQCVAG.ECAYFTVTI

Total number of restraints: 74
Potential type of restraints: undefined (74)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Saveframe: CNS/XPLOR_dipolar_coupling_5

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 91, Sequence coverage: 80.2%

0--------10--------20--------30--------40--------50--------60--------70--------80--------90
SHMPVHIVDPREHVFVHAITSECVMLACEVDREDAPVRWYKDGQEVEESDFVVLENEGPHRRLVLPATQPSDGGEFQCVAGDECAYFTVTI
    |  || |||||||||| | |||||||||||| || ||||||||||||||||||| || ||| ||  ||||||||||  |||||||||
....V..VD.REHVFVHAIT.E.VMLACEVDREDA.VR.YKDGQEVEESDFVVLENEG.HR.LVL.AT..SDGGEFQCVA..ECAYFTVTI

Total number of restraints: 73
Potential type of restraints: undefined (73)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords Structural Genomics, Protein NMR, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), Target HR8578K, PSI-Biology, Protein Structure Initiative

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Chemical shift reference

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Related entities 1. HR8578K, : 1 : 2 : 254 entities Detail

Interaction partners 1. HR8578K, : 16 interactors Detail

Experiments performed 19 experiments Detail

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NMR combined restraints 6 contents Detail