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Found 1 Document (1.348 seconds)

BMRB: 26805

6POJ

13C,15N chemical shifts of human Aquaporin-1

Authors

Wang, S., Ing, C., Emami, S., Jiang, Y., Liang, H., Pomes, R., Brown, L.S., Ladizhansky, V.

Assembly

human aquaporin 1

Entity

1. human aquaporin 1 (polymer, Thiol state: all free), 292 monomers, 31204.49 Da Detail

MASEFKKKLF WRAVVAEFLA TTLFVFISIG SALGFKYPVG NNQTAVQDNV KVSLAFGLSI ATLAQSVGHI SGAHLNPAVT LGLLLSCQIS IFRALMYIIA QCVGAIVATA ILSGITSSLT GNSLGRNDLA DGVNSGQGLG IEIIGTLQLV LCVLATTDRR RRDLGGSAPL AIGLSVALGH LLAIDYTGCG INPARSFGSA VITHNFSNHW IFWVGPFIGG ALAVLIYDFI LAPRSSDLTD RVKVWTSGQV EEYDLDADDI NSRVEMKPKA LEQKLISEED LNSAVDHHHH HH

Formula weight

31204.49 Da

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 70.5 %, Completeness: 60.7 %, Completeness (bb): 68.3 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	60.7 % (979 of 1614)	59.3 % (773 of 1304)	66.5 % (206 of 310)
Backbone	68.3 % (774 of 1134)	67.8 % (576 of 849)	69.5 % (198 of 285)
Sidechain	50.7 % (378 of 745)	51.4 % (370 of 720)	32.0 % (8 of 25)
Aromatic	6.1 % (8 of 131)	6.3 % (8 of 127)	0.0 % (0 of 4)
Methyl	65.9 % (139 of 211)	65.9 % (139 of 211)

1. human aquaporin 1

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 7.0

#	Name	Isotope labeling	Concentration
1	human aquaporin 1	[U-100% 13C; U-100% 15N]	1:1 % w/w
2	Egg PC/Brain PS	natural abundance	1:1 % w/w
3	H2O	natural abundance	90 %
4	D2O	natural abundance	10 %

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
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: -0.26 ppm, Outliers: 1 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
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: -0.26 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
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: -0.74 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 6POJ, Strand ID: A Detail

Release date

2016-10-12

Citation

Structure and Dynamics of Extracellular Loops in Human Aquaporin-1 from Solid-State NMR and Molecular Dynamics
Wang, S., Ing, C., Emami, S., Jiang, Y., Liang, H., Pomes, R., Brown, L.S., Ladizhansky, V.
J. Phys. Chem. B (2016), 120, 9887-9902, PubMed 27583975 , DOI 10.1021/acs.jpcb.6b06731 , Abstract

Related entities 1. human aquaporin 1, : 1 : 10 : 103 entities Detail

Interaction partners 1. human aquaporin 1, : 45 interactors Detail

More details for 45 interactors identified by 7 citations

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr26805_3.str
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

Content subtype: bmr26805_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	951		65.1 (chain: 1, length: 292)
1	Chemical shift references	chemical_shift_reference_1	OK	4		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: 1, Chain length: 292, Sequence coverage: 65.1%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MASEFKKKLFWRAVVAEFLATTLFVFISIGSALGFKYPVGNNQTAVQDNVKVSLAFGLSIATLAQSVGHISGAHLNPAVTLGLLLSCQISIFRALMYIIA
            |||||||||||||||||||||||||||    |||||||||||||||||||||||||||||||||||||||          ||||||||
............AVVAEFLATTLFVFISIGSALGFKYPV....TAVQDNVKVSLAFGLSIATLAQSVGHISGAHLNPAVTLG..........RALMYIIA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110-------120-------130-------140-------150-------160-------170-------180-------190-------200
QCVGAIVATAILSGITSSLTGNSLGRNDLADGVNSGQGLGIEIIGTLQLVLCVLATTDRRRRDLGGSAPLAIGLSVALGHLLAIDYTGCGINPARSFGSA
|||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||      |||||||||||||||||||||||||||||||||||
QCVGAIVATA.LSGITSSLTGNSLGRNDLADGVNSGQGLGIEIIGTLQLVLCVLATTDR......GSAPLAIGLSVALGHLLAIDYTGCGINPARSFGSA
-------110-------120-------130-------140-------150-------160-------170-------180-------190-------200

-------210-------220-------230-------240-------250-------260-------270-------280-------290--
VITHNFSNHWIFWVGPFIGGALAVLIYDFILAPRSSDLTDRVKVWTSGQVEEYDLDADDINSRVEMKPKALEQKLISEEDLNSAVDHHHHHH
|  ||||| |||||||||||||||||                                                                  
V..HNFSN.WIFWVGPFIGGALAVLI                                                                  
-------210-------220------

Total number of assignments
- ¹³C chemical shifts: 744
- ¹⁵N chemical shifts: 207

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
17	GLU	CD	182.601
24	PHE	CG	137.887
26	PHE	CG	138.726
38	PRO	N	134.514
47	GLN	CD	180.123
48	ASP	CG	180.628
49	ASN	CG	175.006
51	LYS	NZ	33.0
65	GLN	CD	179.19
69	HIS	CG	131.818
74	HIS	CG	135.444
74	HIS	ND1	166.156
74	HIS	NE2	161.098
76	ASN	CG	177.956
77	PRO	N	136.673
101	GLN	CD	177.297
122	ASN	CG	175.603
126	ARG	CZ	159.675
126	ARG	NH1	72.854
126	ARG	NH2	71.552
127	ASN	CG	176.466
128	ASP	CG	178.511
134	ASN	CG	176.019
137	GLN	CD	179.903
142	GLU	CD	179.467
148	GLN	CD	177.885
158	ASP	CG	181.693
169	PRO	N	133.857
180	HIS	CG	130.363
180	HIS	NE2	167.141
185	ASP	CG	181.326
192	ASN	CG	178.673
193	PRO	N	133.598
195	ARG	CZ	160.491
195	ARG	NH1	70.414
195	ARG	NH2	69.258
205	ASN	CG	177.506
208	ASN	CG	177.903
216	PRO	N	134.32

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	1304	718	55.1
¹⁵N chemical shifts	321	194	60.4

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	584	379	64.9
¹⁵N chemical shifts	285	184	64.6

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	720	339	47.1
¹⁵N chemical shifts	36	10	27.8

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	214	132	61.7

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	127	6	4.7
¹⁵N chemical shifts	4	0	0.0

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: 1

Keywords Human Aquaporin 1, chemical shifts, hydrogen-deuterium exchange, magic angle spinning, multidimensional spectroscopy, solid-state NMR

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Found 1 Document (1.348 seconds)

BMRB: 26805

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. human aquaporin 1, : 1 : 10 : 103 entities Detail

Interaction partners 1. human aquaporin 1, : 45 interactors Detail

Experiments performed 5 experiments Detail

Instrument

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Sample

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Chemical shift validation 3 contents Detail