data_bmse000323 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000323 _Entry.Title 2'-Deoxycytidine _Entry.Version_type update _Entry.Submission_date 2007-12-21 _Entry.Accession_date 2007-12-21 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-21 _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.DOI 10.13018/BMSE000323 _Entry.BMRB_internal_directory_name 2_Deoxycytidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000323 2 Ian Lewis ? bmse000323 3 Francisca Jofre ? bmse000323 4 Mark Anderson E. bmse000323 5 John Markley L. bmse000323 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000323 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000323 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000323 '1H chemical shifts' 9 bmse000323 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-21 2007-12-21 original BMRB 'Original spectra from MMC' bmse000323 2 2008-01-22 2007-12-21 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000323 3 2008-02-28 2007-12-21 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000323 4 2008-03-19 2007-12-21 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000323 5 2008-04-24 2007-12-21 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000323 6 2008-07-09 2007-12-21 update BMRB 'fixed misplaced 2D coordinates' bmse000323 7 2008-10-21 2007-12-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000323 8 2008-10-21 2007-12-21 update BMRB 'Added assembly and entity information' bmse000323 9 2008-10-28 2007-12-21 update BMRB 'added image and structure file paths' bmse000323 10 2008-11-03 2007-12-21 update BMRB 'Altered tag names due to dictionary update' bmse000323 11 2009-07-20 2007-12-21 update BMRB 'Updated the InChI string to match PubChem' bmse000323 12 2010-11-10 2007-12-21 update BMRB 'Reset sweep widths to those found in parameter files' bmse000323 13 2010-11-30 2007-12-21 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000323 14 2010-12-01 2007-12-21 update BMRB 'Removed bad character from entity label' bmse000323 15 2011-01-31 2007-12-21 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000323 16 2011-03-04 2007-12-21 update BMRB 'Fixed peak list ID issue' bmse000323 17 2011-04-04 2007-12-21 update BMRB 'Added Provenance tag to chem_comp' bmse000323 18 2011-04-11 2007-12-21 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000323 19 2011-09-09 2007-12-21 update BMRB 'Brought up to date with latest Dictionary' bmse000323 20 2011-09-21 2007-12-21 update BMRB 'Added base dir to data file path' bmse000323 21 2011-12-14 2007-12-21 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000323 22 2012-09-13 2007-12-21 update BMRB 'Added PubChem SID 85165123 to database loop' bmse000323 23 2012-10-17 2007-12-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000323 24 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000323 25 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000323 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000323 _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000323 1 2 T. Barrett T. ? bmse000323 1 3 D. Benson D. A. bmse000323 1 4 S. Bryant S. H. bmse000323 1 5 K. Canese K. ? bmse000323 1 6 V. Chetvenin V. ? bmse000323 1 7 D. Church D. M. bmse000323 1 8 M. DiCuccio M. ? bmse000323 1 9 R. Edgar R. ? bmse000323 1 10 S. Federhen S. ? bmse000323 1 11 L. Geer L. Y. bmse000323 1 12 W. Helmberg W. ? bmse000323 1 13 Y. Kapustin Y. ? bmse000323 1 14 D. Kenton D. L. bmse000323 1 15 O. Khovayko O. ? bmse000323 1 16 D. Lipman D. J. bmse000323 1 17 T. Madden T. L. bmse000323 1 18 D. Maglott D. R. bmse000323 1 19 J. Ostell J. ? bmse000323 1 20 K. Pruitt K. D. bmse000323 1 21 G. Schuler G. D. bmse000323 1 22 L. Schriml L. M. bmse000323 1 23 E. Sequeira E. ? bmse000323 1 24 S. Sherry S. T. bmse000323 1 25 K. Sirotkin K. ? bmse000323 1 26 A. Souvorov A. ? bmse000323 1 27 G. Starchenko G. ? bmse000323 1 28 T. Suzek T. O. bmse000323 1 29 R. Tatusov R. ? bmse000323 1 30 T. Tatusova T. A. bmse000323 1 31 L. Bagner L. ? bmse000323 1 32 E. Yaschenko E. ? bmse000323 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000323 _Assembly.ID 1 _Assembly.Name 2'-Deoxycytidine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 2'-Deoxycytidine 1 $2_Deoxycytidine yes native no no bmse000323 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2_Deoxycytidine _Entity.Sf_category entity _Entity.Sf_framecode 2_Deoxycytidine _Entity.Entry_ID bmse000323 _Entity.ID 1 _Entity.Name 2'-Deoxycytidine _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 bmse000323 1 stop_ save_ #################### # Natural source # #################### 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 bmse000323 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $2_Deoxycytidine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000323 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse000323 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $2_Deoxycytidine 'chemical synthesis' bmse000323 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000323 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 2'-Deoxycytidine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000323 _Chem_comp.InChI_code InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H13 N3 O4' _Chem_comp.Formula_weight 227.21722 _Chem_comp.Formula_mono_iso_wt_nat 227.0906059213 _Chem_comp.Formula_mono_iso_wt_13C 236.1207994615 _Chem_comp.Formula_mono_iso_wt_15N 230.0817106009 _Chem_comp.Formula_mono_iso_wt_13C_15N 239.1119041411 _Chem_comp.Image_file_name bmse000323.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000323.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'Cytosine deoxyribonucleoside' synonym bmse000323 1 "Cytidine, 2'-deoxy-, monohydrochloride (8CI 9CI)" synonym bmse000323 1 "Cytidine, 2'-deoxy-" synonym bmse000323 1 'Cytosine deoxy nucleoside hydrochloride' synonym bmse000323 1 'Cytosine deoxyriboside' synonym bmse000323 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15) ; INCHI na na bmse000323 1 InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1 INCHI ALATIS 3.003 bmse000323 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 4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_NAME bmse000323 1 4-amino-1-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)pyrimidin-2-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000323 1 4-amino-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000323 1 4-amino-1-[4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-pyrimidinone PUBCHEM_IUPAC_CAS_NAME bmse000323 1 4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000323 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C(C(OC1N2C=CC(=NC2=O)N)CO)O bmse000323 1 isomeric C1C(C(OC1N2C=CC(=NC2=O)N)CO)O bmse000323 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O16 O 4.5411 -1.3703 1 bmse000323 1 O14 O 2.6443 -3.1304 2 bmse000323 1 O13 O 5.8144 -3.0259 3 bmse000323 1 O15 O 2.0000 0.2175 4 bmse000323 1 N12 N 3.7321 0.2175 5 bmse000323 1 N11 N 2.8660 1.7175 6 bmse000323 1 N10 N 3.7321 3.2175 7 bmse000323 1 C5 C 3.2321 -2.3214 8 bmse000323 1 C3 C 2.9230 -1.3703 9 bmse000323 1 C6 C 4.2321 -2.3214 10 bmse000323 1 C8 C 3.7321 -0.7825 11 bmse000323 1 C4 C 4.8198 -3.1304 12 bmse000323 1 C2 C 4.5981 0.7175 13 bmse000323 1 C9 C 2.8660 0.7175 14 bmse000323 1 C1 C 4.5981 1.7175 15 bmse000323 1 C7 C 3.7321 2.2175 16 bmse000323 1 H23 H 3.5135 -2.8738 17 bmse000323 1 H19 H 2.6130 -0.8334 18 bmse000323 1 H20 H 2.3566 -1.6225 19 bmse000323 1 H25 H 4.2845 -0.5011 20 bmse000323 1 H24 H 4.8444 -2.2244 21 bmse000323 1 H21 H 4.2626 -3.4022 22 bmse000323 1 H22 H 4.9907 -3.7264 23 bmse000323 1 H29 H 2.0277 -3.0656 24 bmse000323 1 H18 H 5.1350 0.4075 25 bmse000323 1 H28 H 6.1788 -3.5275 26 bmse000323 1 H17 H 5.1350 2.0275 27 bmse000323 1 H26 H 4.2690 3.5275 28 bmse000323 1 H27 H 3.1951 3.5275 29 bmse000323 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O16 O1 BMRB bmse000323 1 O14 O2 BMRB bmse000323 1 O13 O3 BMRB bmse000323 1 O15 O4 BMRB bmse000323 1 N12 N5 BMRB bmse000323 1 N11 N6 BMRB bmse000323 1 N10 N7 BMRB bmse000323 1 C5 C8 BMRB bmse000323 1 C3 C9 BMRB bmse000323 1 C6 C10 BMRB bmse000323 1 C8 C11 BMRB bmse000323 1 C4 C12 BMRB bmse000323 1 C2 C13 BMRB bmse000323 1 C9 C14 BMRB bmse000323 1 C1 C15 BMRB bmse000323 1 C7 C16 BMRB bmse000323 1 H23 H17 BMRB bmse000323 1 H19 H18 BMRB bmse000323 1 H20 H19 BMRB bmse000323 1 H25 H20 BMRB bmse000323 1 H24 H21 BMRB bmse000323 1 H21 H22 BMRB bmse000323 1 H22 H23 BMRB bmse000323 1 H29 H24 BMRB bmse000323 1 H18 H25 BMRB bmse000323 1 H28 H26 BMRB bmse000323 1 H17 H27 BMRB bmse000323 1 H26 H28 BMRB bmse000323 1 H27 H29 BMRB bmse000323 1 O16 O16 ALATIS bmse000323 1 O14 O14 ALATIS bmse000323 1 O13 O13 ALATIS bmse000323 1 O15 O15 ALATIS bmse000323 1 N12 N12 ALATIS bmse000323 1 N11 N11 ALATIS bmse000323 1 N10 N10 ALATIS bmse000323 1 C5 C5 ALATIS bmse000323 1 C3 C3 ALATIS bmse000323 1 C6 C6 ALATIS bmse000323 1 C8 C8 ALATIS bmse000323 1 C4 C4 ALATIS bmse000323 1 C2 C2 ALATIS bmse000323 1 C9 C9 ALATIS bmse000323 1 C1 C1 ALATIS bmse000323 1 C7 C7 ALATIS bmse000323 1 H23 H23 ALATIS bmse000323 1 H19 H19 ALATIS bmse000323 1 H20 H20 ALATIS bmse000323 1 H25 H25 ALATIS bmse000323 1 H24 H24 ALATIS bmse000323 1 H21 H21 ALATIS bmse000323 1 H22 H22 ALATIS bmse000323 1 H29 H29 ALATIS bmse000323 1 H18 H18 ALATIS bmse000323 1 H28 H28 ALATIS bmse000323 1 H17 H17 ALATIS bmse000323 1 H26 H26 ALATIS bmse000323 1 H27 H27 ALATIS bmse000323 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O16 C6 bmse000323 1 2 covalent SING O16 C8 bmse000323 1 3 covalent SING O14 C5 bmse000323 1 4 covalent SING O14 H29 bmse000323 1 5 covalent SING O13 C4 bmse000323 1 6 covalent SING O13 H28 bmse000323 1 7 covalent DOUB O15 C9 bmse000323 1 8 covalent SING N12 C8 bmse000323 1 9 covalent SING N12 C2 bmse000323 1 10 covalent SING N12 C9 bmse000323 1 11 covalent SING N11 C9 bmse000323 1 12 covalent DOUB N11 C7 bmse000323 1 13 covalent SING N10 C7 bmse000323 1 14 covalent SING N10 H26 bmse000323 1 15 covalent SING N10 H27 bmse000323 1 16 covalent SING C5 C3 bmse000323 1 17 covalent SING C5 C6 bmse000323 1 18 covalent SING C5 H23 bmse000323 1 19 covalent SING C3 C8 bmse000323 1 20 covalent SING C3 H19 bmse000323 1 21 covalent SING C3 H20 bmse000323 1 22 covalent SING C6 C4 bmse000323 1 23 covalent SING C6 H24 bmse000323 1 24 covalent SING C8 H25 bmse000323 1 25 covalent SING C4 H21 bmse000323 1 26 covalent SING C4 H22 bmse000323 1 27 covalent DOUB C2 C1 bmse000323 1 28 covalent SING C2 H18 bmse000323 1 29 covalent SING C1 C7 bmse000323 1 30 covalent SING C1 H17 bmse000323 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165123 sid 2'-Deoxycytidine 'matching entry' bmse000323 1 no PubChem 637 cid 2'-Deoxycytidine 'matching entry' bmse000323 1 no PubChem 5864864 sid 2'-Deoxycytidine 'matching entry' bmse000323 1 no PubChem 551832 sid 2'-Deoxycytidine 'matching entry' bmse000323 1 no PubChem 10390244 sid 2'-Deoxycytidine 'matching entry' bmse000323 1 no PubChem 46312163 sid 2'-Deoxycytidine 'matching entry' bmse000323 1 no PubChem 24893793 sid 2'-Deoxycytidine 'matching entry' bmse000323 1 no 'CAS Registry' 3992-42-5 'registry number' 2'-Deoxycytidine 'matching entry' bmse000323 1 no ChemSpider 11573333 ? 2'-Deoxycytidine 'matching entry' bmse000323 1 no NIST 1482023169 ? 2'-Deoxycytidine 'matching entry' bmse000323 1 no DTP/NCI 83251 ? 2'-Deoxycytidine 'matching entry' bmse000323 1 no Sigma-Aldrich D3897_SIGMA ? 2'-Deoxycytidine 'matching entry' bmse000323 1 no ChemDB 5074555 ? 2'-Deoxycytidine 'matching entry' bmse000323 1 no PDB DCZ 'Chemical Component' 2'-Deoxycytidine 'matching entry' bmse000323 1 no PDB LDC 'Chemical Component' 2'-Deoxycytidine 'matching entry' bmse000323 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 bmse000323 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000323 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2'-Deoxycytidine 'natural abundance' 1 $2_Deoxycytidine Solute 100 mM sigma 2'-Deoxycytidine D3897 bmse000323 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000323 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000323 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000323 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000323 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000323 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000323 1 temperature 298 K bmse000323 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000323 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000323 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000323 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000323 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000323 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000323 2 Processing bmse000323 2 'Data analysis' bmse000323 2 'Peak picking' bmse000323 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000323 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000323 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000323 3 'Peak picking' bmse000323 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000323 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000323 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000323 4 'Peak picking' bmse000323 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000323 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000323 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000323 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000323 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000323 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000323 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000323 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000323 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000323 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000323 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000323 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000323 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000323 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000323 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000323 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000323 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000323 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000323 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000323 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000323 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000323 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000323 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000323 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse000323 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000323 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000323 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 bmse000323 _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 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000323 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000323 1 3 '1D 13C' 1 $sample_1 bmse000323 1 4 '1D DEPT90' 1 $sample_1 bmse000323 1 5 '1D DEPT135' 1 $sample_1 bmse000323 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000323 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000323 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000323 1 stop_ 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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C5 C 13 73.255 ? C8 bmse000323 1 2 1 1 1 C3 C 13 41.986 ? C9 bmse000323 1 3 1 1 1 C6 C 13 89.339 ? C10 bmse000323 1 4 1 1 1 C8 C 13 88.822 ? C11 bmse000323 1 5 1 1 1 C4 C 13 63.994 ? C12 bmse000323 1 6 1 1 1 C2 C 13 144.237 ? C13 bmse000323 1 7 1 1 1 C9 C 13 160.262 ? C14 bmse000323 1 8 1 1 1 C1 C 13 98.946 ? C15 bmse000323 1 9 1 1 1 C7 C 13 168.87 ? C16 bmse000323 1 10 1 1 1 H23 H 1 4.431 ? H17 bmse000323 1 11 1 1 1 H19 H 1 2.421 2 H18 bmse000323 1 12 1 1 1 H20 H 1 2.285 2 H19 bmse000323 1 13 1 1 1 H25 H 1 6.26 ? H20 bmse000323 1 14 1 1 1 H24 H 1 4.051 ? H21 bmse000323 1 15 1 1 1 H21 H 1 3.791 2 H22 bmse000323 1 16 1 1 1 H22 H 1 3.791 2 H23 bmse000323 1 17 1 1 1 H18 H 1 7.82 ? H25 bmse000323 1 18 1 1 1 H17 H 1 6.039 ? H27 bmse000323 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 11 bmse000323 1 1 12 bmse000323 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000323 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000323 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000323 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000323 1 2 bmse000323 1 3 bmse000323 1 4 bmse000323 1 5 bmse000323 1 6 bmse000323 1 7 bmse000323 1 8 bmse000323 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000323 1 2 1 integration bmse000323 1 3 1 integration bmse000323 1 4 1 integration bmse000323 1 5 1 integration bmse000323 1 6 2 integration bmse000323 1 7 1 integration bmse000323 1 8 1 integration bmse000323 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.82 d bmse000323 1 2 1 6.26 t bmse000323 1 3 1 6.039 d bmse000323 1 4 1 4.431 m bmse000323 1 5 1 4.051 m bmse000323 1 6 1 3.791 q bmse000323 1 7 1 2.421 m bmse000323 1 8 1 2.285 m bmse000323 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.82 1 1 1 H18 bmse000323 1 2 1 6.26 1 1 1 H25 bmse000323 1 3 1 6.039 1 1 1 H17 bmse000323 1 4 1 4.431 1 1 1 H23 bmse000323 1 5 1 4.051 1 1 1 H24 bmse000323 1 6 1 3.791 1 1 1 H21 bmse000323 1 6 1 3.791 1 1 1 H22 bmse000323 1 7 1 2.421 1 1 1 H19 bmse000323 1 7 1 2.421 1 1 1 H20 bmse000323 1 8 1 2.285 1 1 1 H19 bmse000323 1 8 1 2.285 1 1 1 H20 bmse000323 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000323 1 2 bmse000323 1 3 bmse000323 1 4 bmse000323 1 5 bmse000323 1 6 bmse000323 1 7 bmse000323 1 8 bmse000323 1 9 bmse000323 1 10 bmse000323 1 11 bmse000323 1 12 bmse000323 1 13 bmse000323 1 14 bmse000323 1 15 bmse000323 1 16 bmse000323 1 17 bmse000323 1 18 bmse000323 1 19 bmse000323 1 20 bmse000323 1 21 bmse000323 1 22 bmse000323 1 23 bmse000323 1 24 bmse000323 1 25 bmse000323 1 26 bmse000323 1 27 bmse000323 1 28 bmse000323 1 29 bmse000323 1 30 bmse000323 1 31 bmse000323 1 32 bmse000323 1 33 bmse000323 1 34 bmse000323 1 35 bmse000323 1 36 bmse000323 1 37 bmse000323 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 100.047 Height bmse000323 1 2 102.629 Height bmse000323 1 3 38.283 Height bmse000323 1 4 77.469 Height bmse000323 1 5 39.775 Height bmse000323 1 6 75.811 Height bmse000323 1 7 72.064 Height bmse000323 1 8 23.189 Height bmse000323 1 9 45.703 Height bmse000323 1 10 40.555 Height bmse000323 1 11 46.266 Height bmse000323 1 12 23.803 Height bmse000323 1 13 23.841 Height bmse000323 1 14 52.347 Height bmse000323 1 15 53.836 Height bmse000323 1 16 26.324 Height bmse000323 1 17 42.092 Height bmse000323 1 18 39.281 Height bmse000323 1 19 77.363 Height bmse000323 1 20 69.578 Height bmse000323 1 21 70.389 Height bmse000323 1 22 69.934 Height bmse000323 1 23 42.927 Height bmse000323 1 24 40.132 Height bmse000323 1 25 23.679 Height bmse000323 1 26 27.831 Height bmse000323 1 27 28.679 Height bmse000323 1 28 28.371 Height bmse000323 1 29 38.815 Height bmse000323 1 30 42.884 Height bmse000323 1 31 41.561 Height bmse000323 1 32 34.200 Height bmse000323 1 33 33.592 Height bmse000323 1 34 61.443 Height bmse000323 1 35 52.768 Height bmse000323 1 36 43.127 Height bmse000323 1 37 23.307 Height bmse000323 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.827 bmse000323 1 2 1 7.811 bmse000323 1 3 1 6.273 bmse000323 1 4 1 6.260 bmse000323 1 5 1 6.247 bmse000323 1 6 1 6.046 bmse000323 1 7 1 6.030 bmse000323 1 8 1 4.446 bmse000323 1 9 1 4.438 bmse000323 1 10 1 4.431 bmse000323 1 11 1 4.425 bmse000323 1 12 1 4.417 bmse000323 1 13 1 4.063 bmse000323 1 14 1 4.056 bmse000323 1 15 1 4.047 bmse000323 1 16 1 4.038 bmse000323 1 17 1 3.851 bmse000323 1 18 1 3.844 bmse000323 1 19 1 3.826 bmse000323 1 20 1 3.818 bmse000323 1 21 1 3.770 bmse000323 1 22 1 3.759 bmse000323 1 23 1 3.744 bmse000323 1 24 1 3.734 bmse000323 1 25 1 2.449 bmse000323 1 26 1 2.440 bmse000323 1 27 1 2.436 bmse000323 1 28 1 2.427 bmse000323 1 29 1 2.421 bmse000323 1 30 1 2.412 bmse000323 1 31 1 2.407 bmse000323 1 32 1 2.400 bmse000323 1 33 1 2.313 bmse000323 1 34 1 2.299 bmse000323 1 35 1 2.285 bmse000323 1 36 1 2.270 bmse000323 1 37 1 2.258 bmse000323 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000323 _Spectral_peak_list.ID 2 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 27777.7777777778 bmse000323 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000323 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000323 2 2 bmse000323 2 3 bmse000323 2 4 bmse000323 2 5 bmse000323 2 6 bmse000323 2 7 bmse000323 2 8 bmse000323 2 9 bmse000323 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 168.87 s bmse000323 2 2 1 160.262 s bmse000323 2 3 1 144.237 s bmse000323 2 4 1 98.946 s bmse000323 2 5 1 89.339 s bmse000323 2 6 1 88.822 s bmse000323 2 7 1 73.255 s bmse000323 2 8 1 63.994 s bmse000323 2 9 1 41.986 s bmse000323 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 168.87 1 1 1 C7 bmse000323 2 2 1 160.262 1 1 1 C9 bmse000323 2 3 1 144.237 1 1 1 C2 bmse000323 2 4 1 98.946 1 1 1 C1 bmse000323 2 5 1 89.339 1 1 1 C6 bmse000323 2 6 1 88.822 1 1 1 C8 bmse000323 2 7 1 73.255 1 1 1 C5 bmse000323 2 8 1 63.994 1 1 1 C4 bmse000323 2 9 1 41.986 1 1 1 C3 bmse000323 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000323 2 2 bmse000323 2 3 bmse000323 2 4 bmse000323 2 5 bmse000323 2 6 bmse000323 2 7 bmse000323 2 8 bmse000323 2 9 bmse000323 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 27.799 Height bmse000323 2 2 23.578 Height bmse000323 2 3 81.391 Height bmse000323 2 4 81.595 Height bmse000323 2 5 99.850 Height bmse000323 2 6 89.485 Height bmse000323 2 7 103.714 Height bmse000323 2 8 86.405 Height bmse000323 2 9 76.946 Height bmse000323 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 168.877 bmse000323 2 2 1 160.274 bmse000323 2 3 1 144.247 bmse000323 2 4 1 98.960 bmse000323 2 5 1 89.355 bmse000323 2 6 1 88.837 bmse000323 2 7 1 73.273 bmse000323 2 8 1 64.012 bmse000323 2 9 1 42.004 bmse000323 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000323 _Spectral_peak_list.ID 3 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 27662.5172890733 bmse000323 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000323 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000323 3 2 bmse000323 3 3 bmse000323 3 4 bmse000323 3 5 bmse000323 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.23 s bmse000323 3 2 1 98.938 s bmse000323 3 3 1 89.333 s bmse000323 3 4 1 88.816 s bmse000323 3 5 1 73.247 s bmse000323 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.23 1 1 1 C2 bmse000323 3 2 1 98.938 1 1 1 C1 bmse000323 3 3 1 89.333 1 1 1 C6 bmse000323 3 4 1 88.816 1 1 1 C8 bmse000323 3 5 1 73.247 1 1 1 C5 bmse000323 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000323 _Spectral_peak_list.ID 4 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 27662.5172890733 bmse000323 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000323 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000323 4 2 bmse000323 4 3 bmse000323 4 4 bmse000323 4 5 bmse000323 4 6 bmse000323 4 7 bmse000323 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.23 positive s bmse000323 4 2 1 98.938 positive s bmse000323 4 3 1 89.333 positive s bmse000323 4 4 1 88.816 positive s bmse000323 4 5 1 73.247 positive s bmse000323 4 6 1 63.984 negative s bmse000323 4 7 1 41.98 negative s bmse000323 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.23 1 1 1 C2 bmse000323 4 2 1 98.938 1 1 1 C1 bmse000323 4 3 1 89.333 1 1 1 C6 bmse000323 4 4 1 88.816 1 1 1 C8 bmse000323 4 5 1 73.247 1 1 1 C5 bmse000323 4 6 1 63.984 1 1 1 C4 bmse000323 4 7 1 41.98 1 1 1 C3 bmse000323 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000323 _Spectral_peak_list.ID 5 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000323 5 2 C 13 'Full C' 22434.0998317442 bmse000323 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000323 5 3 $software_3 bmse000323 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000323 5 2 bmse000323 5 3 bmse000323 5 4 bmse000323 5 5 bmse000323 5 6 bmse000323 5 7 bmse000323 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.725 bmse000323 5 1 2 143.932 bmse000323 5 2 1 5.948 bmse000323 5 2 2 98.623 bmse000323 5 3 1 3.962 bmse000323 5 3 2 88.893 bmse000323 5 4 1 6.168 bmse000323 5 4 2 88.165 bmse000323 5 5 1 4.34 bmse000323 5 5 2 72.824 bmse000323 5 6 1 3.706 bmse000323 5 6 2 63.74 bmse000323 5 7 1 2.264 bmse000323 5 7 2 41.44 bmse000323 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.725 1 1 1 H18 ? bmse000323 5 1 2 143.932 1 1 1 C2 ? bmse000323 5 2 1 5.948 1 1 1 H17 ? bmse000323 5 2 2 98.623 1 1 1 C1 ? bmse000323 5 3 1 3.962 1 1 1 H24 ? bmse000323 5 3 2 88.893 1 1 1 C6 'Long range coupling with peak(s) to c12' bmse000323 5 4 1 6.168 1 1 1 H25 ? bmse000323 5 4 2 88.165 1 1 1 C8 ? bmse000323 5 5 1 4.34 1 1 1 H23 ? bmse000323 5 5 2 72.824 1 1 1 C5 ? bmse000323 5 6 1 3.706 1 1 1 H21 ? bmse000323 5 6 1 3.706 1 1 1 H22 ? bmse000323 5 6 2 63.74 1 1 1 C4 ? bmse000323 5 7 1 2.264 1 1 1 H19 ? bmse000323 5 7 1 2.264 1 1 1 H20 ? bmse000323 5 7 2 41.44 1 1 1 C3 'Long range coupling with peak(s) to c11 and c8' bmse000323 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000323 _Spectral_peak_list.ID 6 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000323 6 2 C 13 'Full C' 27662.5172890733 bmse000323 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000323 6 3 $software_3 bmse000323 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000323 6 2 bmse000323 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.708 bmse000323 6 1 2 168.525 bmse000323 6 2 1 5.924 bmse000323 6 2 2 168.525 bmse000323 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.708 1 1 1 H18 bmse000323 6 1 2 168.525 1 1 1 C7 bmse000323 6 2 1 5.924 1 1 1 C1 bmse000323 6 2 2 168.525 1 1 1 C7 bmse000323 6 stop_ save_