data_bmse000890
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000890
_Entry.Title HEPES
_Entry.Version_type update
_Entry.Submission_date 2011-12-23
_Entry.Accession_date 2011-12-23
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2011-12-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details ?
_Entry.BMRB_internal_directory_name HEPES
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Dan Bearden D. ? ? bmse000890
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 ? "National Institute of Standards and Technology, Hollings Marine Laboratory" NIST bmse000890
stop_
loop_
_Release.Release_number
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 2012-01-05 2011-12-23 original BMRB "Original spectra from Birmingham" bmse000890
2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 134228457 to database loop" bmse000890
3 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000890
stop_
save_
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000890
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.PubMed_ID 17170002
_Citation.Title 'Database resources of the National Center for Biotechnology Information.'
_Citation.Status published
_Citation.Type internet
_Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/
_Citation.Year 2006
_Citation.Details ?
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 D. Wheeler D. L. ? bmse000890 1
2 T. Barrett T. ? ? bmse000890 1
3 D. Benson D. A. ? bmse000890 1
4 S. Bryant S. H. ? bmse000890 1
5 K. Canese K. ? ? bmse000890 1
6 V. Chetvenin V. ? ? bmse000890 1
7 D. Church D. M. ? bmse000890 1
8 M. DiCuccio M. ? ? bmse000890 1
9 R. Edgar R. ? ? bmse000890 1
10 S. Federhen S. ? ? bmse000890 1
11 L. Geer L. Y. ? bmse000890 1
12 W. Helmberg W. ? ? bmse000890 1
13 Y. Kapustin Y. ? ? bmse000890 1
14 D. Kenton D. L. ? bmse000890 1
15 O. Khovayko O. ? ? bmse000890 1
16 D. Lipman D. J. ? bmse000890 1
17 T. Madden T. L. ? bmse000890 1
18 D. Maglott D. R. ? bmse000890 1
19 J. Ostell J. ? ? bmse000890 1
20 K. Pruitt K. D. ? bmse000890 1
21 G. Schuler G. D. ? bmse000890 1
22 L. Schriml L. M. ? bmse000890 1
23 E. Sequeira E. ? ? bmse000890 1
24 S. Sherry S. T. ? bmse000890 1
25 K. Sirotkin K. ? ? bmse000890 1
26 A. Souvorov A. ? ? bmse000890 1
27 G. Starchenko G. ? ? bmse000890 1
28 T. Suzek T. O. ? bmse000890 1
29 R. Tatusov R. ? ? bmse000890 1
30 T. Tatusova T. A. ? bmse000890 1
31 L. Bagner L. ? ? bmse000890 1
32 E. Yaschenko E. ? ? bmse000890 1
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000890
_Assembly.ID 1
_Assembly.Name HEPES
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions ?
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not reported'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 HEPES 1 $HEPES yes native no no . . . bmse000890 1
stop_
save_
save_HEPES
_Entity.Sf_category entity
_Entity.Sf_framecode HEPES
_Entity.Entry_ID bmse000890
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name HEPES
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Paramagnetic no
_Entity.Thiol_state 'not reported'
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 $chem_comp_1 bmse000890 1
stop_
save_
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID bmse000890
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $HEPES . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000890 1
stop_
save_
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID bmse000890
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $HEPES . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000890 1
stop_
save_
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse000890
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name HEPES
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InCHi_code
;
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
;
_Chem_comp.Mon_nstd_flag ?
_Chem_comp.Std_deriv_one_letter_code ?
_Chem_comp.Std_deriv_three_letter_code ?
_Chem_comp.Std_deriv_BMRB_code ?
_Chem_comp.Std_deriv_PDB_code ?
_Chem_comp.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C8 H18 N2 O4 S'
_Chem_comp.Formula_weight 238.3045200000
_Chem_comp.Formula_mono_iso_wt_nat 238.098727767
_Chem_comp.Formula_mono_iso_wt_13C 246.125566469
_Chem_comp.Formula_mono_iso_wt_15N 240.092797553
_Chem_comp.Formula_mono_iso_wt_13C_15N 248.1196362554
_Chem_comp.Image_file_name standards/HEPES/lit/166367.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name standards/HEPES/lit/166367.mol
_Chem_comp.Struct_file_format mol
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details ?
_Chem_comp.DB_query_date ?
_Chem_comp.DB_last_query_revised_last_date ?
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
"N-2-Hydroxyethylpiperazine-N'-ethanesulfonic acid" synonym bmse000890 1
"4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid" synonym bmse000890 1
"N-2-Hydroxyethylpiperazine N',2'-ethanesulfonic acid" synonym bmse000890 1
"N-2-Hydroxyethylpiperazine-N'-ethanesulfonate" synonym bmse000890 1
"4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid" synonym bmse000890 1
HEPES synonym bmse000890 1
"1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-" synonym bmse000890 1
"N-2-Hydroxyethylpiperazine-N-ethane sulfonic acid" synonym bmse000890 1
"4-(2-Hydroxyethyl)piperazin-1-ylethanesulphonic acid" synonym bmse000890 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC bmse000890 1
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_TRADITIONAL bmse000890 1
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_CAS bmse000890 1
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_OPENEYE bmse000890 1
2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_SYSTEMATIC bmse000890 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
isomeric C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] bmse000890 1
canonical C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] bmse000890 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
S1 S ? ? ? ? 5.4860 2.6160 bmse000890 1
C2 C ? ? ? ? 5.4860 1.6160 bmse000890 1
O3 O ? ? ? ? 6.4860 2.6160 bmse000890 1
O4 O ? ? ? ? 4.4860 2.6160 bmse000890 1
O5 O ? ? ? ? 5.4860 3.6160 bmse000890 1
C6 C ? ? ? ? 4.6200 1.1160 bmse000890 1
N7 N ? ? ? ? 4.6200 0.1160 bmse000890 1
C8 C ? ? ? ? 5.4860 -0.3840 bmse000890 1
C9 C ? ? ? ? 3.7540 -0.3840 bmse000890 1
C10 C ? ? ? ? 5.4860 -1.3840 bmse000890 1
C11 C ? ? ? ? 3.7540 -1.3840 bmse000890 1
N12 N ? ? ? ? 4.6200 -1.8840 bmse000890 1
C13 C ? ? ? ? 4.1200 -2.7500 bmse000890 1
C14 C ? ? ? ? 3.1200 -2.7500 bmse000890 1
O15 O ? ? ? ? 2.6200 -3.6160 bmse000890 1
H16 H ? ? ? ? 5.6981 1.0334 bmse000890 1
H17 H ? ? ? ? 6.0966 1.7237 bmse000890 1
H18 H ? ? ? ? 4.4079 1.6986 bmse000890 1
H19 H ? ? ? ? 4.0094 1.0084 bmse000890 1
H20 H ? ? ? ? 6.0966 -0.4916 bmse000890 1
H21 H ? ? ? ? 5.6981 0.1986 bmse000890 1
H22 H ? ? ? ? 3.5419 0.1986 bmse000890 1
H23 H ? ? ? ? 3.1434 -0.4916 bmse000890 1
H24 H ? ? ? ? 5.6981 -1.9666 bmse000890 1
H25 H ? ? ? ? 6.0966 -1.2763 bmse000890 1
H26 H ? ? ? ? 3.1434 -1.2763 bmse000890 1
H27 H ? ? ? ? 3.5419 -1.9666 bmse000890 1
H28 H ? ? ? ? 4.9300 -2.4209 bmse000890 1
H29 H ? ? ? ? 4.0123 -3.3606 bmse000890 1
H30 H ? ? ? ? 4.7026 -2.9621 bmse000890 1
H31 H ? ? ? ? 3.2277 -2.1394 bmse000890 1
H32 H ? ? ? ? 2.5374 -2.5379 bmse000890 1
H33 H ? ? ? ? 2.0000 -3.6160 bmse000890 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
S1 S1 BMRB bmse000890 1
C2 C2 BMRB bmse000890 1
O3 O3 BMRB bmse000890 1
O4 O4 BMRB bmse000890 1
O5 O5 BMRB bmse000890 1
C6 C6 BMRB bmse000890 1
N7 N7 BMRB bmse000890 1
C8 C8 BMRB bmse000890 1
C9 C9 BMRB bmse000890 1
C10 C10 BMRB bmse000890 1
C11 C11 BMRB bmse000890 1
N12 N12 BMRB bmse000890 1
C13 C13 BMRB bmse000890 1
C14 C14 BMRB bmse000890 1
O15 O15 BMRB bmse000890 1
H16 H16 BMRB bmse000890 1
H17 H17 BMRB bmse000890 1
H18 H18 BMRB bmse000890 1
H19 H19 BMRB bmse000890 1
H20 H20 BMRB bmse000890 1
H21 H21 BMRB bmse000890 1
H22 H22 BMRB bmse000890 1
H23 H23 BMRB bmse000890 1
H24 H24 BMRB bmse000890 1
H25 H25 BMRB bmse000890 1
H26 H26 BMRB bmse000890 1
H27 H27 BMRB bmse000890 1
H28 H28 BMRB bmse000890 1
H29 H29 BMRB bmse000890 1
H30 H30 BMRB bmse000890 1
H31 H31 BMRB bmse000890 1
H32 H32 BMRB bmse000890 1
H33 H33 BMRB bmse000890 1
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING S1 C2 ? bmse000890 1
2 covalent DOUB S1 O3 ? bmse000890 1
3 covalent DOUB S1 O4 ? bmse000890 1
4 covalent SING S1 O5 ? bmse000890 1
5 covalent SING C2 C6 ? bmse000890 1
6 covalent SING C2 H16 ? bmse000890 1
7 covalent SING C2 H17 ? bmse000890 1
8 covalent SING C6 N7 ? bmse000890 1
9 covalent SING C6 H18 ? bmse000890 1
10 covalent SING C6 H19 ? bmse000890 1
11 covalent SING N7 C8 ? bmse000890 1
12 covalent SING N7 C9 ? bmse000890 1
13 covalent SING C8 C10 ? bmse000890 1
14 covalent SING C8 H20 ? bmse000890 1
15 covalent SING C8 H21 ? bmse000890 1
16 covalent SING C9 C11 ? bmse000890 1
17 covalent SING C9 H22 ? bmse000890 1
18 covalent SING C9 H23 ? bmse000890 1
19 covalent SING C10 N12 ? bmse000890 1
20 covalent SING C10 H24 ? bmse000890 1
21 covalent SING C10 H25 ? bmse000890 1
22 covalent SING C11 N12 ? bmse000890 1
23 covalent SING C11 H26 ? bmse000890 1
24 covalent SING C11 H27 ? bmse000890 1
25 covalent SING N12 C13 ? bmse000890 1
26 covalent SING N12 H28 ? bmse000890 1
27 covalent SING C13 C14 ? bmse000890 1
28 covalent SING C13 H29 ? bmse000890 1
29 covalent SING C13 H30 ? bmse000890 1
30 covalent SING C14 O15 ? bmse000890 1
31 covalent SING C14 H31 ? bmse000890 1
32 covalent SING C14 H32 ? bmse000890 1
33 covalent SING O15 H33 ? bmse000890 1
stop_
loop_
_Chem_comp_db_link.Author_supplied
_Chem_comp_db_link.Database_code
_Chem_comp_db_link.Accession_code
_Chem_comp_db_link.Accession_code_type
_Chem_comp_db_link.Entry_mol_code
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_experimental_method
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no PubChem 134228457 sid ? HEPES ? "matching entry" ? bmse000890 1
no PubChem 166367 sid ? HEPES ? "matching entry" ? bmse000890 1
no PubChem 23830 cid ? HEPES ? "matching entry" ? bmse000890 1
no "CAS Registry" 7365-45-9 "registry number" ? HEPES ? "matching entry" ? bmse000890 1
no "CAS Registry" 75277-39-3 "registry number" ? HEPES ? "matching entry" ? bmse000890 1
no EINECS 230-907-9 ? ? HEPES ? "matching entry" ? bmse000890 1
no "Beilstein Handbook Reference" 5-23-02-00379 ? ? HEPES ? "matching entry" ? bmse000890 1
no NSC 166663 ? ? HEPES ? "matching entry" ? bmse000890 1
no PDB EPE "Chemical Component" ? HEPES ? "matching entry" ? bmse000890 1
stop_
loop_
_Chem_comp_citation.Citation_ID
_Chem_comp_citation.Citation_label
_Chem_comp_citation.Entry_ID
_Chem_comp_citation.Comp_ID
1 $citation_1 bmse000890 1
stop_
save_
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000890
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 HEPES "natural abundance" 1 $HEPES ? Solute 20 ? ? mM ? sigma HEPES ? bmse000890 1
2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000890 1
3 "sodium phosphate" ? ? ? ? Buffer 200 ? ? mM ? ? ? ? bmse000890 1
4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000890 1
5 DSS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000890 1
stop_
save_
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse000890
_Sample_condition_list.ID 1
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.4 ? pH bmse000890 1
temperature 298 ? K bmse000890 1
stop_
save_
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000890
_Software.ID 1
_Software.Name TopSpin
_Software.Version 2.1
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Bruker Biospin" ? ? bmse000890 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000890 1
Processing bmse000890 1
"Data analysis" bmse000890 1
"Peak picking" bmse000890 1
stop_
save_
save_Bruker_700
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_700
_NMR_spectrometer.Entry_ID bmse000890
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance II'
_NMR_spectrometer.Field_strength 700
save_
save_TCI_cryoprobe
_NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe
_NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe
_NMR_spectrometer_probe.Entry_ID bmse000890
_NMR_spectrometer_probe.ID 1
_NMR_spectrometer_probe.Details 'single z-axis gradient'
_NMR_spectrometer_probe.Manufacturer Bruker
_NMR_spectrometer_probe.Model 'TCI CryoProbe'
_NMR_spectrometer_probe.Serial_number ?
_NMR_spectrometer_probe.Diameter 5
_NMR_spectrometer_probe.Rotor_length ?
_NMR_spectrometer_probe.Rotor_composition ?
_NMR_spectrometer_probe.Internal_volume ?
loop_
_NMR_probe.Type
_NMR_probe.Entry_ID
_NMR_probe.NMR_spectrometer_probe_ID
Cryoprobe bmse000890 1
stop_
save_
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000890
_Experiment_list.ID 1
_Experiment_list.Details ?
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 "2D J-resolved 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000890 1
2 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000890 1
3 "1D 1H, NOESY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 ? ? bmse000890 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 standards/HEPES/nmr/bmse000890/1H_1H_JRES/ "Time-domain (raw spectral data)" ? bmse000890 1
1 standards/HEPES/nmr/bmse000890/spectra_png/1H_1H_JRES/00.png "Spectral image" ? bmse000890 1
1 standards/HEPES/nmr/bmse000890/spectra_png/1H_1H_JRES/01.png "Spectral image" ? bmse000890 1
2 standards/HEPES/nmr/bmse000890/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000890 1
2 standards/HEPES/nmr/bmse000890/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000890 1
2 standards/HEPES/nmr/bmse000890/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000890 1
3 standards/HEPES/nmr/bmse000890/1H_NOESY/ "Time-domain (raw spectral data)" ? bmse000890 1
3 standards/HEPES/nmr/bmse000890/spectra_png/1H_NOESY/00.png "Spectral image" ? bmse000890 1
3 standards/HEPES/nmr/bmse000890/spectra_png/1H_NOESY/01.png "Spectral image" ? bmse000890 1
stop_
save_
save_chem_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference
_Chem_shift_reference.Entry_ID bmse000890
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details ?
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000890 1
C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000890 1
stop_
save_