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BMRB: 17670

2LDK

Solution NMR Structure of Protein AAur_3427 from Arthrobacter aurescens, Northeast Structural Genomics Consortium Target AaR96

Authors

Eletsky, A., Lee, H., Wang, D., Ciccosanti, C., Janjua, H., Nair, R., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.H., Montelione, G.T., Szyperski, T.

Assembly

AaR96

Entity

1. AaR96 (polymer, Thiol state: not present), 172 monomers, 19602.49 Da Detail

TVVSVDKDVE ALSFSIVAEF DADVKRVWAI WEDPRQLERW WGPPTWPATF ETHEFTVGGK AAYYMTGPDG TKARGWWQFT TIEAPDHLEF DDGFADEHGA PVDELGVTHA TVKLEPLENR TRMTIISTFE SEEQMQKMAE MGMEEGMREA IEQIDAVLSE PANALEHHHH HH

Formula weight

19602.49 Da

Source organism

Paenarthrobacter aurescens TC1

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.7 %, Completeness: 95.8 %, Completeness (bb): 96.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.8 % (1891 of 1973)	96.0 % (973 of 1014)	96.2 % (752 of 782)	93.8 % (166 of 177)
Backbone	96.1 % (974 of 1014)	96.0 % (332 of 346)	96.6 % (488 of 505)	94.5 % (154 of 163)
Sidechain	95.9 % (1074 of 1120)	96.0 % (641 of 668)	96.1 % (421 of 438)	85.7 % (12 of 14)
Aromatic	86.4 % (190 of 220)	86.4 % (95 of 110)	87.4 % (90 of 103)	71.4 % (5 of 7)
Methyl	100.0 % (170 of 170)	100.0 % (85 of 85)	100.0 % (85 of 85)

1. AaR96

TVVSVDKDVE ALSFSIVAEF DADVKRVWAI WEDPRQLERW WGPPTWPATF ETHEFTVGGK AAYYMTGPDG TKARGWWQFT TIEAPDHLEF DDGFADEHGA PVDELGVTHA TVKLEPLENR TRMTIISTFE SEEQMQKMAE MGMEEGMREA IEQIDAVLSE PANALEHHHH HH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

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: -0.22 ppm, Outliers: 2 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: -0.22 ppm, Outliers: 2 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: -0.12 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: 0.1 ppm, Outliers: 3 Detail

Protein Blocks Logo

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

Release date

2011-06-23

Related entities 1. AaR96, : 1 : 6 entities Detail

Experiments performed 20 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

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

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

3 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, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

4 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, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

5 3D HNCACB

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

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

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

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

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

8 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, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

9 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, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

10 3D HN(CA)CO

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

11 2D 1H-15N LR-HSQC histidine

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

12 2D (HB)CB(CGCDCE)HDHE

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

13 (4,3)D GFT HCCH-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, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

14 3D HCCH-COSY aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

15 2D 1H-13C CT-HSQC methyl

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.7 mM [5% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
10	AaR96	[5% 13C; U-100% 15N]	1.7 mM
11	MES	natural abundance	20 mM
12	sodium chloride	natural abundance	100 mM
13	calcium chloride	natural abundance	5 mM
14	DTT	natural abundance	10 mM
15	DSS	natural abundance	50 uM
16	sodium azide	natural abundance	0.02 %
17	H2O	natural abundance	90 %
18	D2O	natural abundance	10 %

16 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, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

17 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, Details 0.6 mM [U-100% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AaR96	[U-100% 13C; U-100% 15N]	0.6 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	DSS	natural abundance	50 uM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

18 2D J-mod 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, Details 1.7 mM [5% 13C; U-100% 15N] AaR96, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
10	AaR96	[5% 13C; U-100% 15N]	1.7 mM
11	MES	natural abundance	20 mM
12	sodium chloride	natural abundance	100 mM
13	calcium chloride	natural abundance	5 mM
14	DTT	natural abundance	10 mM
15	DSS	natural abundance	50 uM
16	sodium azide	natural abundance	0.02 %
17	H2O	natural abundance	90 %
18	D2O	natural abundance	10 %

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

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 80% H2O/20% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.2 mM [5% 13C; U-100% 15N] AaR96, 4% PEG/Hexanol

#	Name	Isotope labeling	Concentration
19	AaR96	[5% 13C; U-100% 15N]	1.2 mM
20	MES	natural abundance	20 mM
21	sodium chloride	natural abundance	100 mM
22	calcium chloride	natural abundance	5 mM
23	DTT	natural abundance	10 mM
24	DSS	natural abundance	50 uM
25	sodium azide	natural abundance	0.02 %
26	C12E5 PEG	natural abundance	4 %
27	hexanol	natural abundance	1.3 %
28	H2O	natural abundance	80 %
29	D2O	natural abundance	20 %

20 2D J-mod 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 80% H2O/20% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.1 mM [5% 13C; U-100% 15N] AaR96, Pf1 phage

#	Name	Isotope labeling	Concentration
30	AaR96	[5% 13C; U-100% 15N]	1.1 mM
31	MES	natural abundance	13 mM
32	sodium chloride	natural abundance	70 mM
33	calcium chloride	natural abundance	3 mM
34	DTT	natural abundance	10 mM
35	DSS	natural abundance	33 uM
36	sodium azide	natural abundance	0.02 %
37	Pf1 phage	natural abundance	12.5 g/L
38	H2O	natural abundance	80 %
39	D2O	natural abundance	20 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_17670_2ldk.nef
Input source #2: Coordindates	2ldk.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
TVVSVDKDVEALSFSIVAEFDADVKRVWAIWEDPRQLERWWGPPTWPATFETHEFTVGGKAAYYMTGPDGTKARGWWQFTTIEAPDHLEFDDGFADEHGA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
TVVSVDKDVEALSFSIVAEFDADVKRVWAIWEDPRQLERWWGPPTWPATFETHEFTVGGKAAYYMTGPDGTKARGWWQFTTIEAPDHLEFDDGFADEHGA

-------110-------120-------130-------140-------150-------160-------170--
PVDELGVTHATVKLEPLENRTRMTIISTFESEEQMQKMAEMGMEEGMREAIEQIDAVLSEPANALEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PVDELGVTHATVKLEPLENRTRMTIISTFESEEQMQKMAEMGMEEGMREAIEQIDAVLSEPANALEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	172	0	0	100.0

Content subtype: combined_17670_2ldk.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1909		97.1 (chain: A, length: 172)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	5580 (1)	noe	96.5 (chain: A, length: 172)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_5	OK	148 (148)	.	55.8 (chain: A, length: 172)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_2	OK	91 (91)	.	52.9 (chain: A, length: 172)
2	RDC restraints	CNS/XPLOR_dipolar_coupling_3	OK	117 (117)	.	68.0 (chain: A, length: 172)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 172, Sequence coverage: 97.1%

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

-------110-------120-------130-------140-------150-------160-------170--
PVDELGVTHATVKLEPLENRTRMTIISTFESEEQMQKMAEMGMEEGMREAIEQIDAVLSEPANALEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||     
PVDELGVTHATVKLEPLENRTRMTIISTFESEEQMQKMAEMGMEEGMREAIEQIDAVLSEPANALEH     
-------110-------120-------130-------140-------150-------160-------

Total number of assignments
- ¹H chemical shifts: 986
- ¹³C chemical shifts: 744
- ¹⁵N chemical shifts: 179

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
26	ARG	HH11	6.455
26	ARG	HH12	7.219
26	ARG	HH21	6.455
26	ARG	HH22	7.219
35	ARG	HH12	6.842
35	ARG	HH11	6.747
35	ARG	HH22	6.842
35	ARG	HH21	6.747
53	HIS	ND1	254.349
53	HIS	NE2	159.766
87	HIS	ND1	188.918
87	HIS	NE2	177.458
98	HIS	ND1	195.619
98	HIS	NE2	175.257
109	HIS	NE2	174.15
120	ARG	HH12	6.893
120	ARG	HH11	6.462
120	ARG	HH22	6.893
120	ARG	HH21	6.462
121	THR	HG1	5.973
122	ARG	HH12	6.854
122	ARG	HH11	6.474
122	ARG	HH22	6.854
122	ARG	HH21	6.474

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1014	969	95.6
¹³C chemical shifts	782	744	95.1
¹⁵N chemical shifts	184	172	93.5

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	346	330	95.4
¹³C chemical shifts	344	325	94.5
¹⁵N chemical shifts	163	153	93.9

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	668	639	95.7
¹³C chemical shifts	438	419	95.7
¹⁵N chemical shifts	21	19	90.5

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	92	92	100.0
¹³C chemical shifts	92	92	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	110	95	86.4
¹³C chemical shifts	103	90	87.4
¹⁵N chemical shifts	7	5	71.4

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_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 172, Sequence coverage: 96.5%
- Total number of restraints: 5569
- Weight of restraints: 1.0 (5569)
- Potential type of restraints: square-well-parabolic (5569)
- Range of distance target values: 1.55, 3.0 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 172, Sequence coverage: 55.8%
- Total number of restraints: 148
- Total number of restraints per polymer type: 148
- Weight of restraints: 1.0 (148)
- Potential type of restraints: square-well-parabolic (148)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_2

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 172, Sequence coverage: 52.9%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
TVVSVDKDVEALSFSIVAEFDADVKRVWAIWEDPRQLERWWGPPTWPATFETHEFTVGGKAAYYMTGPDGTKARGWWQFTTIEAPDHLEFDDGFADEHGA
 | |  ||||||||  ||||||||||||||||   || ||       ||| |||  |||||| || |  |  | |||  ||||  | ||||     | ||
.V.S..KDVEALSF..VAEFDADVKRVWAIWE...QL.RW.......ATF.THE..VGGKAA.YM.G..G..A.GWW..TTIE..D.LEFD.....E.GA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110-------120-------130-------140-------150-------160-------170--
PVDELGVTHATVKLEPLENRTRMTIISTFESEEQMQKMAEMGMEEGMREAIEQIDAVLSEPANALEHHHHHH
  || |   ||||||   | |||  | | ||| |    |  |   | |||  | | ||              
..DE.G...ATVKLE...N.TRM..I.T.ESE.Q....A..G...G.REA..Q.D.VL              
-------110-------120-------130-------140-------150--------

Total number of restraints: 91
Potential type of restraints: undefined (91)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Saveframe: CNS/XPLOR_dipolar_coupling_3

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 172, Sequence coverage: 68.0%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
TVVSVDKDVEALSFSIVAEFDADVKRVWAIWEDPRQLERWWGPPTWPATFETHEFTVGGKAAYYMTGPDGTKARGWWQFTTIEAPDHLEFDDGFADEHGA
 |||| ||||||||| |||||| ||||||||||  ||||||      ||||||| ||||||| ||||  | | ||||  ||||  | ||||  | || ||
.VVSV.KDVEALSFS.VAEFDA.VKRVWAIWED..QLERWW......ATFETHE.TVGGKAA.YMTG..G.K.RGWW..TTIE..D.LEFD..F.DE.GA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110-------120-------130-------140-------150-------160-------170--
PVDELGVTHATVKLEPLENRTRMTIISTFESEEQMQKMAEMGMEEGMREAIEQIDAVLSEPANALEHHHHHH
  |||||| ||||||  ||||||   || |||||||| | ||| ||  ||||||| |||             
..DELGVT.ATVKLE..ENRTRM...ST.ESEEQMQK.A.MGM.EG..EAIEQID.VLS             
-------110-------120-------130-------140-------150---------

Total number of restraints: 117
Potential type of restraints: undefined (117)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), Protein NMR, Protein Structure Initiative, PSI-2, Structural Genomics, Target AaR96

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BMRB: 17670

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Related entities 1. AaR96, : 1 : 6 entities Detail

Experiments performed 20 experiments Detail

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NMR combined restraints 6 contents Detail