data_bmse000877 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000877 _Entry.Title HEPES _Entry.Version_type update _Entry.Submission_date 2011-11-23 _Entry.Accession_date 2011-11-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _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 Francisca Jofre F. ? ? bmse000877 2 Mark Anderson M. E. ? bmse000877 3 John Markley J. L. ? bmse000877 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000877 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000877 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000877 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 8 bmse000877 "1H chemical shifts" 16 bmse000877 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-11-23 2011-11-23 original BMRB "Original spectra from BMRB" bmse000877 2 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000877 3 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 134228444 to database loop" bmse000877 4 2012-10-12 2012-10-12 update BMRB "Set assigned_chemical_shifts with data from bmse000202" bmse000877 5 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000877 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000877 _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. ? bmse000877 1 2 T. Barrett T. ? ? bmse000877 1 3 D. Benson D. A. ? bmse000877 1 4 S. Bryant S. H. ? bmse000877 1 5 K. Canese K. ? ? bmse000877 1 6 V. Chetvenin V. ? ? bmse000877 1 7 D. Church D. M. ? bmse000877 1 8 M. DiCuccio M. ? ? bmse000877 1 9 R. Edgar R. ? ? bmse000877 1 10 S. Federhen S. ? ? bmse000877 1 11 L. Geer L. Y. ? bmse000877 1 12 W. Helmberg W. ? ? bmse000877 1 13 Y. Kapustin Y. ? ? bmse000877 1 14 D. Kenton D. L. ? bmse000877 1 15 O. Khovayko O. ? ? bmse000877 1 16 D. Lipman D. J. ? bmse000877 1 17 T. Madden T. L. ? bmse000877 1 18 D. Maglott D. R. ? bmse000877 1 19 J. Ostell J. ? ? bmse000877 1 20 K. Pruitt K. D. ? bmse000877 1 21 G. Schuler G. D. ? bmse000877 1 22 L. Schriml L. M. ? bmse000877 1 23 E. Sequeira E. ? ? bmse000877 1 24 S. Sherry S. T. ? bmse000877 1 25 K. Sirotkin K. ? ? bmse000877 1 26 A. Souvorov A. ? ? bmse000877 1 27 G. Starchenko G. ? ? bmse000877 1 28 T. Suzek T. O. ? bmse000877 1 29 R. Tatusov R. ? ? bmse000877 1 30 T. Tatusova T. A. ? bmse000877 1 31 L. Bagner L. ? ? bmse000877 1 32 E. Yaschenko E. ? ? bmse000877 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000877 _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 . . . bmse000877 1 stop_ save_ save_HEPES _Entity.Sf_category entity _Entity.Sf_framecode HEPES _Entity.Entry_ID bmse000877 _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 bmse000877 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 bmse000877 _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 . . . . . . . . . . . . . . . . . . . . . bmse000877 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 bmse000877 _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" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000877 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000877 _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 bmse000877 1 "4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid" synonym bmse000877 1 "N-2-Hydroxyethylpiperazine N',2'-ethanesulfonic acid" synonym bmse000877 1 "N-2-Hydroxyethylpiperazine-N'-ethanesulfonate" synonym bmse000877 1 "4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid" synonym bmse000877 1 HEPES synonym bmse000877 1 "1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-" synonym bmse000877 1 "N-2-Hydroxyethylpiperazine-N-ethane sulfonic acid" synonym bmse000877 1 "4-(2-Hydroxyethyl)piperazin-1-ylethanesulphonic acid" synonym bmse000877 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 bmse000877 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_TRADITIONAL bmse000877 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_CAS bmse000877 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_OPENEYE bmse000877 1 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate IUPAC_SYSTEMATIC bmse000877 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-] bmse000877 1 canonical C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-] bmse000877 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 bmse000877 1 C2 C ? ? ? ? 5.4860 1.6160 bmse000877 1 O3 O ? ? ? ? 6.4860 2.6160 bmse000877 1 O4 O ? ? ? ? 4.4860 2.6160 bmse000877 1 O5 O ? ? ? ? 5.4860 3.6160 bmse000877 1 C6 C ? ? ? ? 4.6200 1.1160 bmse000877 1 N7 N ? ? ? ? 4.6200 0.1160 bmse000877 1 C8 C ? ? ? ? 5.4860 -0.3840 bmse000877 1 C9 C ? ? ? ? 3.7540 -0.3840 bmse000877 1 C10 C ? ? ? ? 5.4860 -1.3840 bmse000877 1 C11 C ? ? ? ? 3.7540 -1.3840 bmse000877 1 N12 N ? ? ? ? 4.6200 -1.8840 bmse000877 1 C13 C ? ? ? ? 4.1200 -2.7500 bmse000877 1 C14 C ? ? ? ? 3.1200 -2.7500 bmse000877 1 O15 O ? ? ? ? 2.6200 -3.6160 bmse000877 1 H16 H ? ? ? ? 5.6981 1.0334 bmse000877 1 H17 H ? ? ? ? 6.0966 1.7237 bmse000877 1 H18 H ? ? ? ? 4.4079 1.6986 bmse000877 1 H19 H ? ? ? ? 4.0094 1.0084 bmse000877 1 H20 H ? ? ? ? 6.0966 -0.4916 bmse000877 1 H21 H ? ? ? ? 5.6981 0.1986 bmse000877 1 H22 H ? ? ? ? 3.5419 0.1986 bmse000877 1 H23 H ? ? ? ? 3.1434 -0.4916 bmse000877 1 H24 H ? ? ? ? 5.6981 -1.9666 bmse000877 1 H25 H ? ? ? ? 6.0966 -1.2763 bmse000877 1 H26 H ? ? ? ? 3.1434 -1.2763 bmse000877 1 H27 H ? ? ? ? 3.5419 -1.9666 bmse000877 1 H28 H ? ? ? ? 4.9300 -2.4209 bmse000877 1 H29 H ? ? ? ? 4.0123 -3.3606 bmse000877 1 H30 H ? ? ? ? 4.7026 -2.9621 bmse000877 1 H31 H ? ? ? ? 3.2277 -2.1394 bmse000877 1 H32 H ? ? ? ? 2.5374 -2.5379 bmse000877 1 H33 H ? ? ? ? 2.0000 -3.6160 bmse000877 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 bmse000877 1 C2 C2 BMRB bmse000877 1 O3 O3 BMRB bmse000877 1 O4 O4 BMRB bmse000877 1 O5 O5 BMRB bmse000877 1 C6 C6 BMRB bmse000877 1 N7 N7 BMRB bmse000877 1 C8 C8 BMRB bmse000877 1 C9 C9 BMRB bmse000877 1 C10 C10 BMRB bmse000877 1 C11 C11 BMRB bmse000877 1 N12 N12 BMRB bmse000877 1 C13 C13 BMRB bmse000877 1 C14 C14 BMRB bmse000877 1 O15 O15 BMRB bmse000877 1 H16 H16 BMRB bmse000877 1 H17 H17 BMRB bmse000877 1 H18 H18 BMRB bmse000877 1 H19 H19 BMRB bmse000877 1 H20 H20 BMRB bmse000877 1 H21 H21 BMRB bmse000877 1 H22 H22 BMRB bmse000877 1 H23 H23 BMRB bmse000877 1 H24 H24 BMRB bmse000877 1 H25 H25 BMRB bmse000877 1 H26 H26 BMRB bmse000877 1 H27 H27 BMRB bmse000877 1 H28 H28 BMRB bmse000877 1 H29 H29 BMRB bmse000877 1 H30 H30 BMRB bmse000877 1 H31 H31 BMRB bmse000877 1 H32 H32 BMRB bmse000877 1 H33 H33 BMRB bmse000877 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 ? bmse000877 1 2 covalent DOUB S1 O3 ? bmse000877 1 3 covalent DOUB S1 O4 ? bmse000877 1 4 covalent SING S1 O5 ? bmse000877 1 5 covalent SING C2 C6 ? bmse000877 1 6 covalent SING C2 H16 ? bmse000877 1 7 covalent SING C2 H17 ? bmse000877 1 8 covalent SING C6 N7 ? bmse000877 1 9 covalent SING C6 H18 ? bmse000877 1 10 covalent SING C6 H19 ? bmse000877 1 11 covalent SING N7 C8 ? bmse000877 1 12 covalent SING N7 C9 ? bmse000877 1 13 covalent SING C8 C10 ? bmse000877 1 14 covalent SING C8 H20 ? bmse000877 1 15 covalent SING C8 H21 ? bmse000877 1 16 covalent SING C9 C11 ? bmse000877 1 17 covalent SING C9 H22 ? bmse000877 1 18 covalent SING C9 H23 ? bmse000877 1 19 covalent SING C10 N12 ? bmse000877 1 20 covalent SING C10 H24 ? bmse000877 1 21 covalent SING C10 H25 ? bmse000877 1 22 covalent SING C11 N12 ? bmse000877 1 23 covalent SING C11 H26 ? bmse000877 1 24 covalent SING C11 H27 ? bmse000877 1 25 covalent SING N12 C13 ? bmse000877 1 26 covalent SING N12 H28 ? bmse000877 1 27 covalent SING C13 C14 ? bmse000877 1 28 covalent SING C13 H29 ? bmse000877 1 29 covalent SING C13 H30 ? bmse000877 1 30 covalent SING C14 O15 ? bmse000877 1 31 covalent SING C14 H31 ? bmse000877 1 32 covalent SING C14 H32 ? bmse000877 1 33 covalent SING O15 H33 ? bmse000877 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 134228444 sid ? HEPES ? "matching entry" ? bmse000877 1 no PubChem 166367 sid ? HEPES ? "matching entry" ? bmse000877 1 no PubChem 23830 cid ? HEPES ? "matching entry" ? bmse000877 1 no "CAS Registry" 7365-45-9 "registry number" ? HEPES ? "matching entry" ? bmse000877 1 no "CAS Registry" 75277-39-3 "registry number" ? HEPES ? "matching entry" ? bmse000877 1 no EINECS 230-907-9 ? ? HEPES ? "matching entry" ? bmse000877 1 no "Beilstein Handbook Reference" 5-23-02-00379 ? ? HEPES ? "matching entry" ? bmse000877 1 no NSC 166663 ? ? HEPES ? "matching entry" ? bmse000877 1 no PDB EPE "Chemical Component" ? HEPES ? "matching entry" ? bmse000877 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 bmse000877 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000877 _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 100 ? ? mM ? sigma HEPES ? bmse000877 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000877 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000877 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000877 1 5 DSS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000877 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 bmse000877 _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 bmse000877 1 temperature 298 ? K bmse000877 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000877 _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" ? ? bmse000877 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000877 1 Processing bmse000877 1 "Data analysis" bmse000877 1 "Peak picking" bmse000877 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000877 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000877 _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 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000877 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000877 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000877 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000877 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000877 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000877 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000877 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/bmse000877/1H/* "Time-domain (raw spectral data)" ? bmse000877 1 1 standards/HEPES/nmr/bmse000877/spectra_png/1H/00.png "Spectral image" ? bmse000877 1 1 standards/HEPES/nmr/bmse000877/spectra_png/1H/01.png "Spectral image" ? bmse000877 1 2 standards/HEPES/nmr/bmse000877/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000877 1 2 standards/HEPES/nmr/bmse000877/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000877 1 2 standards/HEPES/nmr/bmse000877/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000877 1 3 standards/HEPES/nmr/bmse000877/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000877 1 4 standards/HEPES/nmr/bmse000877/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000877 1 4 standards/HEPES/nmr/bmse000877/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000877 1 4 standards/HEPES/nmr/bmse000877/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000877 1 5 standards/HEPES/nmr/bmse000877/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000877 1 5 standards/HEPES/nmr/bmse000877/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000877 1 5 standards/HEPES/nmr/bmse000877/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000877 1 6 standards/HEPES/nmr/bmse000877/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000877 1 6 standards/HEPES/nmr/bmse000877/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000877 1 6 standards/HEPES/nmr/bmse000877/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000877 1 7 standards/HEPES/nmr/bmse000877/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000877 1 7 standards/HEPES/nmr/bmse000877/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000877 1 7 standards/HEPES/nmr/bmse000877/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000877 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 bmse000877 _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 ? ? ? bmse000877 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000877 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000877 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details 'The chemical shift assignments have been taken from BMRB entry bmse000202' loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 50.042 ? ? ? ? ? ? C2 ? bmse000877 1 2 1 1 1 C6 C 13 54.559 ? ? 1 ? ? ? C6 ? bmse000877 1 3 1 1 1 C8 C 13 52.538 ? ? 1 ? ? ? C8 ? bmse000877 1 4 1 1 1 C9 C 13 52.538 ? ? 1 ? ? ? C9 ? bmse000877 1 5 1 1 1 C10 C 13 54.15 ? ? 1 ? ? ? C10 ? bmse000877 1 6 1 1 1 C11 C 13 54.15 ? ? 1 ? ? ? C11 ? bmse000877 1 7 1 1 1 C13 C 13 58.75 ? ? 1 ? ? ? C13 ? bmse000877 1 8 1 1 1 C14 C 13 60.875 ? ? 1 ? ? ? C14 ? bmse000877 1 9 1 1 1 H16 H 1 3.151 ? ? 4 ? ? ? H16 ? bmse000877 1 10 1 1 1 H17 H 1 3.151 ? ? 4 ? ? ? H17 ? bmse000877 1 11 1 1 1 H18 H 1 2.936 ? ? 1 ? ? ? H18 ? bmse000877 1 12 1 1 1 H19 H 1 2.936 ? ? 1 ? ? ? H19 ? bmse000877 1 13 1 1 1 H20 H 1 2.851 ? ? 1 ? ? ? H20 ? bmse000877 1 14 1 1 1 H21 H 1 2.851 ? ? 1 ? ? ? H21 ? bmse000877 1 15 1 1 1 H22 H 1 2.851 ? ? 1 ? ? ? H22 ? bmse000877 1 16 1 1 1 H23 H 1 2.851 ? ? 1 ? ? ? H23 ? bmse000877 1 17 1 1 1 H24 H 1 3.151 ? ? 4 ? ? ? H24 ? bmse000877 1 18 1 1 1 H25 H 1 3.151 ? ? 4 ? ? ? H25 ? bmse000877 1 19 1 1 1 H26 H 1 3.151 ? ? 4 ? ? ? H26 ? bmse000877 1 20 1 1 1 H27 H 1 3.151 ? ? 4 ? ? ? H27 ? bmse000877 1 21 1 1 1 H29 H 1 3.851 ? ? 1 ? ? ? H29 ? bmse000877 1 22 1 1 1 H30 H 1 3.851 ? ? 1 ? ? ? H30 ? bmse000877 1 23 1 1 1 H31 H 1 3.056 ? ? 1 ? ? ? H31 ? bmse000877 1 24 1 1 1 H32 H 1 3.056 ? ? 1 ? ? ? H32 ? bmse000877 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000877 1 2 9 bmse000877 1 2 10 bmse000877 1 2 17 bmse000877 1 2 18 bmse000877 1 2 19 bmse000877 1 2 20 bmse000877 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000877 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 9615.38461538462 ? ? bmse000877 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000877 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000877 1 2 ? ? bmse000877 1 3 ? ? bmse000877 1 4 ? ? bmse000877 1 5 ? ? bmse000877 1 6 ? ? bmse000877 1 7 ? ? bmse000877 1 8 ? ? bmse000877 1 9 ? ? bmse000877 1 10 ? ? bmse000877 1 11 ? ? bmse000877 1 12 ? ? bmse000877 1 13 ? ? bmse000877 1 14 ? ? bmse000877 1 15 ? ? bmse000877 1 16 ? ? bmse000877 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.62 ? Height bmse000877 1 2 2.47 ? Height bmse000877 1 3 1.69 ? Height bmse000877 1 4 1.60 ? Height bmse000877 1 5 1.20 ? Height bmse000877 1 6 1.72 ? Height bmse000877 1 7 1.26 ? Height bmse000877 1 8 2.10 ? Height bmse000877 1 9 1.58 ? Height bmse000877 1 10 2.33 ? Height bmse000877 1 11 1.49 ? Height bmse000877 1 12 1.80 ? Height bmse000877 1 13 1.08 ? Height bmse000877 1 14 1.55 ? Height bmse000877 1 15 1.14 ? Height bmse000877 1 16 1.47 ? Height bmse000877 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.8600 ? bmse000877 1 2 1 3.8508 ? bmse000877 1 3 1 3.8416 ? bmse000877 1 4 1 3.1637 ? bmse000877 1 5 1 3.1548 ? bmse000877 1 6 1 3.1506 ? bmse000877 1 7 1 3.1448 ? bmse000877 1 8 1 3.1371 ? bmse000877 1 9 1 3.0605 ? bmse000877 1 10 1 3.0512 ? bmse000877 1 11 1 3.0421 ? bmse000877 1 12 1 2.9471 ? bmse000877 1 13 1 2.9391 ? bmse000877 1 14 1 2.9333 ? bmse000877 1 15 1 2.9296 ? bmse000877 1 16 1 2.9204 ? bmse000877 1 stop_ save_