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BMRB: 16498

2KOB

Solution NMR structure of CLOLEP_01837 (fragment 61-160) from Clostridium leptum. Northeast Structural Genomics Consortium Target QlR8A.

Authors

Ramelot, T.A., Lee, D., Ciccosanti, C., Jiang, M., Nair, R., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Assembly

CLOLEP 01837

Entity

1. CLOLEP 01837 (polymer, Thiol state: all free), 108 monomers, 12440.98 Da Detail

RDSFGDWAEK FLKSKEADGV SVSQLNSYKN YCRNHLSPLY MKSLSEILPA DIQSIINETK LAKNTLKAIR NTASQIFRLA IENRAIDFNP ADYVRIPKIA LEHHHHHH

Formula weight

12440.98 Da

Source organism

[Clostridium] leptum

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.2 %, Completeness: 93.7 %, Completeness (bb): 95.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.7 % (1216 of 1298)	93.7 % (635 of 678)	93.1 % (469 of 504)	96.6 % (112 of 116)
Backbone	95.3 % (610 of 640)	96.3 % (206 of 214)	94.7 % (305 of 322)	95.2 % (99 of 104)
Sidechain	92.3 % (705 of 764)	92.5 % (429 of 464)	91.7 % (264 of 288)	100.0 % (12 of 12)
Aromatic	71.4 % (80 of 112)	71.4 % (40 of 56)	70.9 % (39 of 55)	100.0 % (1 of 1)
Methyl	100.0 % (118 of 118)	100.0 % (59 of 59)	100.0 % (59 of 59)

1. QlR8A

RDSFGDWAEK FLKSKEADGV SVSQLNSYKN YCRNHLSPLY MKSLSEILPA DIQSIINETK LAKNTLKAIR NTASQIFRLA IENRAIDFNP ADYVRIPKIA LEHHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	200 (±10.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
15	D2O	natural abundance	100 %

LACS Plot; CA

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

Referencing offset: -0.15 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.15 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.15 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2009-10-15

Citation

Solution NMR structure of CLOLEP_01837 (fragment 61-160) from Clostridium leptum. Northeast Structural Genomics Consortium Target QlR8A
Ramelot, T.A., Lee, D., Ciccosanti, C., Jiang, M., Nair, R., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. CLOLEP 01837, : 1 : 4 entities Detail

Experiments performed 20 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

3 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

4 3D 1H-13C NOESY aliph

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

5 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

7 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

8 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

9 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

10 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

11 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

12 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

13 3D HCCH-COSY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

14 3D (H)CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

15 4D HCCH NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	MES	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	200 (±10.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
15	D2O	natural abundance	100 %

16 3D 1H-13C NOESY arom

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

17 2D 1H-15N HSQC edHN2

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

18 2D 1H-15N HSQC swN

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

19 2D 1H-13C HSQC arom ct

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

20 2D 1H-13C HSQC arom no ct

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	MES	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	200 (±10.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16498_2kob.nef
Input source #2: Coordindates	2kob.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
RDSFGDWAEKFLKSKEADGVSVSQLNSYKNYCRNHLSPLYMKSLSEILPADIQSIINETKLAKNTLKAIRNTASQIFRLAIENRAIDFNPADYVRIPKIA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
RDSFGDWAEKFLKSKEADGVSVSQLNSYKNYCRNHLSPLYMKSLSEILPADIQSIINETKLAKNTLKAIRNTASQIFRLAIENRAIDFNPADYVRIPKIA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--------
LEHHHHHH
||||||||
LEHHHHHH
--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	108	0	0	100.0

Content subtype: combined_16498_2kob.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1216		97.2 (chain: A, length: 108)
1	Distance restraints	CNS/XPLOR_distance_constraints_5	Warning	2453 (1)	noe	96.3 (chain: A, length: 108)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	100 (1)	hbond	64.8 (chain: A, length: 108)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	182 (182)	.	95.4 (chain: A, length: 108)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 108, Sequence coverage: 97.2%
- Total number of assignments
  - ¹H chemical shifts: 628
  - ¹³C chemical shifts: 475
  - ¹⁵N chemical shifts: 113
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
84	GLN	CD	179.9
86	ASN	CG	175.5
90	ASN	CG	175.7
94	ASN	CG	176.4
103	SER	HG	4.99
113	GLN	CD	180.5
117	ASN	CG	176.4
124	ASN	CG	176.1
131	ASN	CG	176.2
135	GLN	CD	180.2
143	ASN	CG	178.5
149	ASN	CG	176.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	678	626	92.3
¹³C chemical shifts	504	464	92.1
¹⁵N chemical shifts	122	113	92.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	214	205	95.8
¹³C chemical shifts	216	204	94.4
¹⁵N chemical shifts	104	100	96.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	464	421	90.7
¹³C chemical shifts	288	260	90.3
¹⁵N chemical shifts	18	13	72.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	60	59	98.3
¹³C chemical shifts	60	59	98.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	40	71.4
¹³C chemical shifts	55	39	70.9
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_5
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 108, Sequence coverage: 96.3%
- Total number of restraints: 2450
- Weight of restraints: 1.0 (2450)
- Potential type of restraints: square-well-parabolic (2450)
- Range of distance target values: 2.25, 4.42 (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_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 108, Sequence coverage: 64.8%
  - Total number of restraints: 100
  - Weight of restraints: 1.0 (100)
  - Potential type of restraints: square-well-parabolic (100)
  - 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: 108, Sequence coverage: 95.4%
- Total number of restraints: 182
- Total number of restraints per polymer type: 182
- Weight of restraints: 1.0 (182)
- Potential type of restraints: square-well-parabolic (182)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

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Found 1 Document (0.581 seconds)

BMRB: 16498

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. CLOLEP 01837, : 1 : 4 entities Detail

Experiments performed 20 experiments Detail

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NMR combined restraints 5 contents Detail