BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	70.7 % (718 of 1015)	71.9 % (369 of 513)	65.2 % (257 of 394)	85.2 % (92 of 108)
Backbone	81.5 % (466 of 572)	94.9 % (187 of 197)	66.5 % (187 of 281)	97.9 % (92 of 94)
Sidechain	63.5 % (338 of 532)	57.6 % (182 of 316)	77.2 % (156 of 202)	0.0 % (0 of 14)
Aromatic	0.0 % (0 of 50)	0.0 % (0 of 25)	0.0 % (0 of 24)	0.0 % (0 of 1)
Methyl	78.8 % (93 of 118)	76.3 % (45 of 59)	81.4 % (48 of 59)

1. entity

MPAALVSISV SPTNSTVAKG LQENFKATGI FTDNSNSDIT DQVTWDSSNT DILSISNASD SHGLASTLNQ GNVKVTASIG GIQGSTDFKV TQALEH

Show sample condition

Sample

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

#	Name	Isotope labeling	Concentration
1	ammonium chloride	[U-99% 15N]	0.5 g/L
2	glucose	[U-95% 13C]	2.5 g/L
3	H2O	natural abundance	90 %
4	D2O	natural abundance	10 %
5	entity	[U-13C; U-15N]	0.5 mM

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: 0.92 ppm, Outliers: 3 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: 0.92 ppm, Outliers: 3 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: -0.11 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MH4, Strand ID: A Detail

Release date

2013-12-08

Citation

Solution structure of the Big domain from Leptospira interrogans
Mei, S.
Not known

Related entities 1. Big domain from Leptospira interrogans, : 1 : 1 : 4 entities Detail

Experiments performed 6 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19617_2mh4.nef
Input source #2: Coordindates	2mh4.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
MPAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQALEHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MPAALVSISVSPTNSTVAKGLQENFKATGIFTDNSNSDITDQVTWDSSNTDILSISNASDSHGLASTLNQGNVKVTASIGGIQGSTDFKVTQALEHHHHH

-
H
|
H

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	101	0	0	100.0

Content subtype: combined_19617_2mh4.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	707		94.1 (chain: A, length: 101)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	664 (1)	noe	89.1 (chain: A, length: 101)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	8 (1)	hbond	4.0 (chain: A, length: 101)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	111 (111)	.	82.2 (chain: A, length: 101)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 94.1%
- Total number of assignments
  - ¹H chemical shifts: 367
  - ¹³C chemical shifts: 248
  - ¹⁵N chemical shifts: 92
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	543	365	67.2
¹³C chemical shifts	419	248	59.2
¹⁵N chemical shifts	113	92	81.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	207	189	91.3
¹³C chemical shifts	202	92	45.5
¹⁵N chemical shifts	99	92	92.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	336	176	52.4
¹³C chemical shifts	217	156	71.9
¹⁵N chemical shifts	14	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	60	46	76.7
¹³C chemical shifts	60	46	76.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	0	0.0
¹³C chemical shifts	34	0	0.0
¹⁵N chemical shifts	1	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 89.1%
- Total number of restraints: 664
- Weight of restraints: 1.0 (664)
- Potential type of restraints: square-well-parabolic (664)
- Range of distance target values: 2.8, 4.15 (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
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 4.0%
  - Total number of restraints: 8
  - Weight of restraints: 1.0 (8)
  - Potential type of restraints: square-well-parabolic (8)
  - 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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 82.2%
- Total number of restraints: 111
- Total number of restraints per polymer type: 111
- Weight of restraints: 1.0 (111)
- Potential type of restraints: square-well-parabolic (111)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Bacterial immunoglobulin-like (Big) domain

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BMRB: 19617

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Big domain from Leptospira interrogans, : 1 : 1 : 4 entities Detail

Experiments performed 6 experiments Detail

Instrument

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Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

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Instrument

Sample

NMR combined restraints 5 contents Detail