BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

BMRB Entry 16360

Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR16360

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Title: 1H, 13C and 15N NMR sequence-specific resonance assignments and relaxation parameters for human apo-S100A1(aa) in the reduced form

Deposition date: 2009-06-22 Original release date: 2010-01-07

Authors: Nowakowski, Michal; Bierzynski, Andrzej; Ejchart, Andrzej; Zhukov, Igor; Jaremko, Lukasz

Citation: Nowakowski, Michal; Bierzynski, Andrzej; Ejchart, Andrzej; Zhukov, Igor; Jaremko, Lukasz. "1H, 13C and 15N NMR sequence-specific resonance assignments and relaxation parameters for human apo-S100A1(aa) in the reduced form"  The BMRB entry is the only known published source for the data..

Assembly members:
S100A1(aa)_monomer, polymer, 94 residues, Formula weight is not available
S100A1(aa)_monomer_without_MET, polymer, 93 residues, Formula weight is not available

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
S100A1(aa)_monomer: MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKELLQT ELSGFLDAQKDVDAVDKVMK ELDENGDGEVDFQEYVVLVA ALTVACNNFFWENS
S100A1(aa)_monomer_without_MET: GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVACNNFFWENS

Data typeCount
13C chemical shifts423
15N chemical shifts105
1H chemical shifts663
heteronuclear NOE values223
T1 relaxation values255
T2 relaxation values255

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1subunit 11
2subunit i21
3subunit 1 without MET2
4subunit i2 without MET2

Entities:

Entity 1, subunit 1 94 residues - Formula weight is not available

mixture of two forms, with and without MET at N-terminus

1   METGLYSERGLULEUGLUTHRALAMETGLU
2   THRLEUILEASNVALPHEHISALAHISSER
3   GLYLYSGLUGLYASPLYSTYRLYSLEUSER
4   LYSLYSGLULEULYSGLULEULEUGLNTHR
5   GLULEUSERGLYPHELEUASPALAGLNLYS
6   ASPVALASPALAVALASPLYSVALMETLYS
7   GLULEUASPGLUASNGLYASPGLYGLUVAL
8   ASPPHEGLNGLUTYRVALVALLEUVALALA
9   ALALEUTHRVALALACYSASNASNPHEPHE
10   TRPGLUASNSER

Entity 2, subunit 1 without MET 93 residues - Formula weight is not available

mixture of two forms, with and without MET at N-terminus

1   GLYSERGLULEUGLUTHRALAMETGLUTHR
2   LEUILEASNVALPHEHISALAHISSERGLY
3   LYSGLUGLYASPLYSTYRLYSLEUSERLYS
4   LYSGLULEULYSGLULEULEUGLNTHRGLU
5   LEUSERGLYPHELEUASPALAGLNLYSASP
6   VALASPALAVALASPLYSVALMETLYSGLU
7   LEUASPGLUASNGLYASPGLYGLUVALASP
8   PHEGLNGLUTYRVALVALLEUVALALAALA
9   LEUTHRVALALACYSASNASNPHEPHETRP
10   GLUASNSER

Samples:

sample_1: S100A1(aa)_monomer, [U-98% 13C; U-98% 15N], 1 mM; S100A1(aa)_monomer_without_MET, [U-98% 13C; U-98% 15N], 1 mM; sodium azide 0.1 mM; TRIS-d11 50 mM; EDTA 1 mM; sodium chloride 50 mM; H2O 90%; D2O 10%

sample_2: S100A1(aa)_monomer, [U-98% 15N], 1 mM; S100A1(aa)_monomer_without_MET, [U-98% 15N], 1 mM; sodium azide 0.1 mM; TRIS(d11) 50 mM; EDTA 1 mM; sodium chloride 15 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 6.8; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D (HCA)CO(CA)NHsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQC (T1)sample_2isotropicsample_conditions_1
2D 1H-15N HSQC (T2)sample_2isotropicsample_conditions_1
2D 1H-15N HSQC based NOEsample_2isotropicsample_conditions_1
2D 1H-15N HSQC (T1)sample_2isotropicsample_conditions_1
2D 1H-15N HSQC (T2)sample_2isotropicsample_conditions_1
2D 1H-15N HSQC based NOEsample_2isotropicsample_conditions_1
2D 1H-15N HSQC (T1)sample_2isotropicsample_conditions_1
2D 1H-15N HSQC (T2)sample_2isotropicsample_conditions_1
2D 1H-15N HSQC based NOEsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C HSQC(aromatic)-NOESYsample_1isotropicsample_conditions_1
3D 1H-13C HSQC(aliphatic)-NOESYsample_1isotropicsample_conditions_1
3D 1H-15N HSQC-NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQC (T1)sample_2isotropicsample_conditions_1
2D 1H-15N HSQC (T2)sample_2isotropicsample_conditions_1

Software:

NMRPipe v3.112, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing heteronuclear NMR spectra

SPARKY, Goddard - analysis of 3D heteronuclear spectra

NMR spectrometers:

  • Varian INOVA 400 MHz
  • Varian UnityPlus 500 MHz
  • Varian Varian NMR Systems 700 MHz
  • Varian Varian NMR Systems 800 MHz
  • Bruker Bruker AVANCE II 300 MHz

Related Database Links:

BMRB 17857 18087 18088 18089 18101 18230 18231 18545 17857 18087 18088 18089 18101 18230 18231 18545 4982
PDB
DBJ BAE90380 BAG35086 BAG70130 BAG70260 BAE90380 BAG35086 BAG70130 BAG70260
EMBL CAA41107 CAH90674 CAA41107 CAH90674
GB AAH14392 AAI41992 AAI48020 AAP35584 AAP36328 AAH14392 AAI41992 AAI48020 AAP35584 AAP36328
PRF 2003367A 2003367A
REF NP_001092512 NP_001127319 NP_001270255 NP_006262 XP_001111015 NP_001092512 NP_001127319 NP_001270255 NP_006262 XP_001111015
SP P02639 P23297 Q5RC36 P02639 P23297 Q5RC36
TPG DAA31796 DAA31796

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts