data_bmse000317 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000317 _Entry.Title Gibberellic _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _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/BMSE000317 _Entry.BMRB_internal_directory_name Gibberellic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000317 2 Ian Lewis ? bmse000317 3 Francisca Jofre ? bmse000317 4 Anne Kravtchenko ? bmse000317 5 Mark Anderson E. bmse000317 6 John Markley L. bmse000317 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 bmse000317 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000317 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 bmse000317 '1H chemical shifts' 19 bmse000317 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-13 2007-12-13 original BMRB 'Original spectra from MMC' bmse000317 2 2008-01-22 2007-12-13 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000317 3 2008-02-28 2007-12-13 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000317 4 2008-03-21 2007-12-13 update Author '13C transition lists, 1H transition lists by Francisca Jofre' bmse000317 5 2008-03-21 2007-12-13 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000317 6 2008-04-24 2007-12-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000317 7 2008-07-09 2007-12-13 update BMRB 'fixed misplaced 2D coordinates' bmse000317 8 2008-10-21 2007-12-13 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000317 9 2008-10-21 2007-12-13 update BMRB 'Added assembly and entity information' bmse000317 10 2008-10-28 2007-12-13 update BMRB 'added image and structure file paths' bmse000317 11 2008-11-03 2007-12-13 update BMRB 'Altered tag names due to dictionary update' bmse000317 12 2009-07-20 2007-12-13 update BMRB 'Updated the InChI string to match PubChem' bmse000317 13 2010-11-10 2007-12-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000317 14 2010-11-30 2007-12-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000317 15 2011-03-04 2007-12-13 update BMRB 'Fixed peak list ID issue' bmse000317 16 2011-04-04 2007-12-13 update BMRB 'Added Provenance tag to chem_comp' bmse000317 17 2011-04-11 2007-12-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000317 18 2011-09-09 2007-12-13 update BMRB 'Brought up to date with latest Dictionary' bmse000317 19 2011-09-21 2007-12-13 update BMRB 'Added base dir to data file path' bmse000317 20 2011-12-14 2007-12-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000317 21 2012-09-13 2007-12-13 update BMRB 'Added PubChem SID 85165119 to database loop' bmse000317 22 2012-10-17 2007-12-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000317 23 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000317 24 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000317 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000317 _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. bmse000317 1 2 T. Barrett T. ? bmse000317 1 3 D. Benson D. A. bmse000317 1 4 S. Bryant S. H. bmse000317 1 5 K. Canese K. ? bmse000317 1 6 V. Chetvenin V. ? bmse000317 1 7 D. Church D. M. bmse000317 1 8 M. DiCuccio M. ? bmse000317 1 9 R. Edgar R. ? bmse000317 1 10 S. Federhen S. ? bmse000317 1 11 L. Geer L. Y. bmse000317 1 12 W. Helmberg W. ? bmse000317 1 13 Y. Kapustin Y. ? bmse000317 1 14 D. Kenton D. L. bmse000317 1 15 O. Khovayko O. ? bmse000317 1 16 D. Lipman D. J. bmse000317 1 17 T. Madden T. L. bmse000317 1 18 D. Maglott D. R. bmse000317 1 19 J. Ostell J. ? bmse000317 1 20 K. Pruitt K. D. bmse000317 1 21 G. Schuler G. D. bmse000317 1 22 L. Schriml L. M. bmse000317 1 23 E. Sequeira E. ? bmse000317 1 24 S. Sherry S. T. bmse000317 1 25 K. Sirotkin K. ? bmse000317 1 26 A. Souvorov A. ? bmse000317 1 27 G. Starchenko G. ? bmse000317 1 28 T. Suzek T. O. bmse000317 1 29 R. Tatusov R. ? bmse000317 1 30 T. Tatusova T. A. bmse000317 1 31 L. Bagner L. ? bmse000317 1 32 E. Yaschenko E. ? bmse000317 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000317 _Assembly.ID 1 _Assembly.Name 'Gibberellic acid' _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 Gibberellic 1 $Gibberellic yes native no no bmse000317 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Gibberellic _Entity.Sf_category entity _Entity.Sf_framecode Gibberellic _Entity.Entry_ID bmse000317 _Entity.ID 1 _Entity.Name 'Gibberellic acid' _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 bmse000317 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 bmse000317 _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 $Gibberellic n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000317 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 bmse000317 _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 $Gibberellic 'chemical synthesis' bmse000317 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 bmse000317 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Gibberellic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000317 _Chem_comp.InChI_code InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H22 O6' _Chem_comp.Formula_weight 346.37438 _Chem_comp.Formula_mono_iso_wt_nat 346.1416384388 _Chem_comp.Formula_mono_iso_wt_13C 365.205380357 _Chem_comp.Formula_mono_iso_wt_15N 346.1416384388 _Chem_comp.Formula_mono_iso_wt_13C_15N 365.205380357 _Chem_comp.Image_file_name bmse000317.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000317.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 Gibberellin synonym bmse000317 1 'Activol GA' synonym bmse000317 1 'Gibberellic acid' synonym bmse000317 1 Gibreskol synonym bmse000317 1 Gibefol synonym bmse000317 1 ; (3S,3aS,4S,4aS,6S,8aR,8bR,11S)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid ; synonym bmse000317 1 Cekugib synonym bmse000317 1 ; 2beta,4alpha,7-Trihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone ; synonym bmse000317 1 Pro-Gibb synonym bmse000317 1 ; (1alpha,2beta,4aalpha,4bbeta,10beta)-2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone ; synonym bmse000317 1 'Pro-Gibb Plus' synonym bmse000317 1 '2,4alpha,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10 beta-dicarboxylic acid 1,4alpha-lactone' synonym bmse000317 1 Regulex synonym bmse000317 1 GA3 synonym bmse000317 1 ; Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1alpha,2beta,4aalpha,4bbeta,10beta)- ; synonym bmse000317 1 Gibberellins synonym bmse000317 1 'Acide gibberellique [ISO-French]' synonym bmse000317 1 'Gibberellin X' synonym bmse000317 1 'Gibberellic acid GA3' synonym bmse000317 1 ; 2beta,4alpha,7-Trihydroxy-1-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone ; synonym bmse000317 1 Berelex synonym bmse000317 1 Brellin synonym bmse000317 1 'Acide gibberellique' synonym bmse000317 1 'Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone' synonym bmse000317 1 ; (3S,3aS,4S,4aS,6S,8aS,8bS,11S)-6,11-Dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno(1,2-b)furan-4-carboxylic acid ; synonym bmse000317 1 Grocel synonym bmse000317 1 GA synonym bmse000317 1 'Gibberellins A4A7' synonym bmse000317 1 'Gibberellin A3' synonym bmse000317 1 ; (3S,3aS,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propeno(1,2-b)furan-4-carboxylic acid ; synonym bmse000317 1 Gib-Tabs synonym bmse000317 1 Pgr-iv synonym bmse000317 1 ; (3S,3aR,4S,4aS,7S,9aR,9bR,12S)-7,12-Dihydroxy-3-methyl-6-methylene-2-oxoperhydro-4a,7-methano-9b,3-propenoazuleno(1,2-b)furan-4-carboxylic acid ; synonym bmse000317 1 Gib-Sol synonym bmse000317 1 'GIBBERELLIC ACID' synonym bmse000317 1 Activol synonym bmse000317 1 '2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone' synonym bmse000317 1 ; 2beta,4aalpha,7-Trihydroxy-1beta-methyl-8-methylene-4aalpha,4bbeta-gibb-3-ene-1alpha,10beta-dicarboxylic acid 1,4a-lactone ; synonym bmse000317 1 Gibrescol synonym bmse000317 1 Ryzup synonym bmse000317 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/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 ; INCHI na na bmse000317 1 InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHI ALATIS 3.003 bmse000317 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 ; 2,7-Dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid ; PUBCHEM_IUPAC_NAME bmse000317 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O bmse000317 1 isomeric C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O bmse000317 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 O25 O 3.3298 1.4875 1 bmse000317 1 O24 O 6.6734 -1.4976 2 bmse000317 1 O20 O 4.8268 3.2105 3 bmse000317 1 O23 O 4.1345 3.0711 4 bmse000317 1 O21 O 6.8727 -0.5109 5 bmse000317 1 O22 O 6.2307 0.7492 6 bmse000317 1 C17 C 4.1345 -0.9976 7 bmse000317 1 C10 C 3.3255 -0.4098 8 bmse000317 1 C13 C 4.6345 0.5413 9 bmse000317 1 C19 C 3.6345 0.5413 10 bmse000317 1 C12 C 4.9435 -0.4098 11 bmse000317 1 C8 C 5.0856 -0.6885 12 bmse000317 1 C16 C 4.9393 1.4875 13 bmse000317 1 C18 C 5.6734 -1.4976 14 bmse000317 1 C7 C 4.1345 -1.9976 15 bmse000317 1 C3 C 2.3818 -0.6770 16 bmse000317 1 C5 C 2.0000 -1.5805 17 bmse000317 1 C9 C 5.0856 -2.3066 18 bmse000317 1 C6 C 3.0231 1.3146 19 bmse000317 1 C11 C 4.3942 2.3089 20 bmse000317 1 C15 C 4.1345 2.0711 21 bmse000317 1 C14 C 5.9217 -0.2019 22 bmse000317 1 C2 C 5.9339 1.3838 23 bmse000317 1 C4 C 3.4123 2.2203 24 bmse000317 1 C1 C 5.3946 -3.2576 25 bmse000317 1 H41 H 2.6783 0.0605 26 bmse000317 1 H44 H 5.4345 0.5413 27 bmse000317 1 H43 H 5.1957 -0.9762 28 bmse000317 1 H39 H 5.6225 -0.3785 29 bmse000317 1 H40 H 4.8334 -0.1221 30 bmse000317 1 H37 H 4.0056 -2.6040 31 bmse000317 1 H38 H 3.5179 -1.9327 32 bmse000317 1 H31 H 1.7713 -0.5694 33 bmse000317 1 H32 H 2.3504 -0.0578 34 bmse000317 1 H34 H 1.9269 -2.1961 35 bmse000317 1 H35 H 1.4007 -1.4216 36 bmse000317 1 H36 H 2.4085 1.2333 37 bmse000317 1 H42 H 4.0407 2.8183 38 bmse000317 1 H30 H 5.9981 2.0005 39 bmse000317 1 H28 H 6.5505 1.3196 40 bmse000317 1 H29 H 5.8696 0.7672 41 bmse000317 1 H33 H 3.0483 2.7222 42 bmse000317 1 H47 H 6.9834 -2.0345 43 bmse000317 1 H26 H 4.9797 -3.7184 44 bmse000317 1 H27 H 6.0010 -3.3865 45 bmse000317 1 H45 H 5.4450 3.2576 46 bmse000317 1 H46 H 7.3335 -0.0960 47 bmse000317 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O25 O1 BMRB bmse000317 1 O24 O2 BMRB bmse000317 1 O20 O3 BMRB bmse000317 1 O23 O4 BMRB bmse000317 1 O21 O5 BMRB bmse000317 1 O22 O6 BMRB bmse000317 1 C17 C7 BMRB bmse000317 1 C10 C8 BMRB bmse000317 1 C13 C9 BMRB bmse000317 1 C19 C10 BMRB bmse000317 1 C12 C11 BMRB bmse000317 1 C8 C12 BMRB bmse000317 1 C16 C13 BMRB bmse000317 1 C18 C14 BMRB bmse000317 1 C7 C15 BMRB bmse000317 1 C3 C16 BMRB bmse000317 1 C5 C17 BMRB bmse000317 1 C9 C18 BMRB bmse000317 1 C6 C19 BMRB bmse000317 1 C11 C20 BMRB bmse000317 1 C15 C21 BMRB bmse000317 1 C14 C22 BMRB bmse000317 1 C2 C23 BMRB bmse000317 1 C4 C24 BMRB bmse000317 1 C1 C25 BMRB bmse000317 1 H41 H26 BMRB bmse000317 1 H44 H27 BMRB bmse000317 1 H43 H28 BMRB bmse000317 1 H39 H29 BMRB bmse000317 1 H40 H30 BMRB bmse000317 1 H37 H31 BMRB bmse000317 1 H38 H32 BMRB bmse000317 1 H31 H33 BMRB bmse000317 1 H32 H34 BMRB bmse000317 1 H34 H35 BMRB bmse000317 1 H35 H36 BMRB bmse000317 1 H36 H37 BMRB bmse000317 1 H42 H38 BMRB bmse000317 1 H30 H39 BMRB bmse000317 1 H28 H40 BMRB bmse000317 1 H29 H41 BMRB bmse000317 1 H33 H42 BMRB bmse000317 1 H47 H43 BMRB bmse000317 1 H26 H44 BMRB bmse000317 1 H27 H45 BMRB bmse000317 1 H45 H46 BMRB bmse000317 1 H46 H47 BMRB bmse000317 1 O25 O25 ALATIS bmse000317 1 O24 O24 ALATIS bmse000317 1 O20 O20 ALATIS bmse000317 1 O23 O23 ALATIS bmse000317 1 O21 O21 ALATIS bmse000317 1 O22 O22 ALATIS bmse000317 1 C17 C17 ALATIS bmse000317 1 C10 C10 ALATIS bmse000317 1 C13 C13 ALATIS bmse000317 1 C19 C19 ALATIS bmse000317 1 C12 C12 ALATIS bmse000317 1 C8 C8 ALATIS bmse000317 1 C16 C16 ALATIS bmse000317 1 C18 C18 ALATIS bmse000317 1 C7 C7 ALATIS bmse000317 1 C3 C3 ALATIS bmse000317 1 C5 C5 ALATIS bmse000317 1 C9 C9 ALATIS bmse000317 1 C6 C6 ALATIS bmse000317 1 C11 C11 ALATIS bmse000317 1 C15 C15 ALATIS bmse000317 1 C14 C14 ALATIS bmse000317 1 C2 C2 ALATIS bmse000317 1 C4 C4 ALATIS bmse000317 1 C1 C1 ALATIS bmse000317 1 H41 H41 ALATIS bmse000317 1 H44 H44 ALATIS bmse000317 1 H43 H43 ALATIS bmse000317 1 H39 H39 ALATIS bmse000317 1 H40 H40 ALATIS bmse000317 1 H37 H37 ALATIS bmse000317 1 H38 H38 ALATIS bmse000317 1 H31 H31 ALATIS bmse000317 1 H32 H32 ALATIS bmse000317 1 H34 H34 ALATIS bmse000317 1 H35 H35 ALATIS bmse000317 1 H36 H36 ALATIS bmse000317 1 H42 H42 ALATIS bmse000317 1 H30 H30 ALATIS bmse000317 1 H28 H28 ALATIS bmse000317 1 H29 H29 ALATIS bmse000317 1 H33 H33 ALATIS bmse000317 1 H47 H47 ALATIS bmse000317 1 H26 H26 ALATIS bmse000317 1 H27 H27 ALATIS bmse000317 1 H45 H45 ALATIS bmse000317 1 H46 H46 ALATIS bmse000317 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 C19 O25 bmse000317 1 2 covalent SING O25 C15 bmse000317 1 3 covalent SING C18 O24 bmse000317 1 4 covalent SING O24 H47 bmse000317 1 5 covalent SING C11 O20 bmse000317 1 6 covalent SING O20 H45 bmse000317 1 7 covalent DOUB O23 C15 bmse000317 1 8 covalent SING O21 C14 bmse000317 1 9 covalent SING O21 H46 bmse000317 1 10 covalent DOUB O22 C14 bmse000317 1 11 covalent SING C17 C10 bmse000317 1 12 covalent SING C17 C12 bmse000317 1 13 covalent SING C17 C8 bmse000317 1 14 covalent SING C17 C7 bmse000317 1 15 covalent SING C10 C19 bmse000317 1 16 covalent SING C10 C3 bmse000317 1 17 covalent SING C10 H41 bmse000317 1 18 covalent SING C13 C19 bmse000317 1 19 covalent SING C13 C12 bmse000317 1 20 covalent SING C13 C16 bmse000317 1 21 covalent SING C13 H44 bmse000317 1 22 covalent SING C19 C6 bmse000317 1 23 covalent SING C12 C14 bmse000317 1 24 covalent SING C12 H43 bmse000317 1 25 covalent SING C8 C18 bmse000317 1 26 covalent SING C8 H39 bmse000317 1 27 covalent SING C8 H40 bmse000317 1 28 covalent SING C16 C11 bmse000317 1 29 covalent SING C16 C15 bmse000317 1 30 covalent SING C16 C2 bmse000317 1 31 covalent SING C18 C5 bmse000317 1 32 covalent SING C18 C9 bmse000317 1 33 covalent SING C7 C9 bmse000317 1 34 covalent SING C7 H37 bmse000317 1 35 covalent SING C7 H38 bmse000317 1 36 covalent SING C3 C5 bmse000317 1 37 covalent SING C3 H31 bmse000317 1 38 covalent SING C3 H32 bmse000317 1 39 covalent SING C5 H34 bmse000317 1 40 covalent SING C5 H35 bmse000317 1 41 covalent DOUB C9 C1 bmse000317 1 42 covalent DOUB C6 C4 bmse000317 1 43 covalent SING C6 H36 bmse000317 1 44 covalent SING C11 C4 bmse000317 1 45 covalent SING C11 H42 bmse000317 1 46 covalent SING C2 H30 bmse000317 1 47 covalent SING C2 H28 bmse000317 1 48 covalent SING C2 H29 bmse000317 1 49 covalent SING C4 H33 bmse000317 1 50 covalent SING C1 H26 bmse000317 1 51 covalent SING C1 H27 bmse000317 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 85165119 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 6466 cid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 29204177 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 17389868 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 11486626 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 149420 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 24899234 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 29225443 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 24895317 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 15214441 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 8154126 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no PubChem 11491116 sid 'Gibberellic acid' 'matching entry' bmse000317 1 no 'CAS Registry' 77-06-5 'registry number' 'Gibberellic acid' 'matching entry' bmse000317 1 no 'CAS Registry' 16202-20-3 'registry number' 'Gibberellic acid' 'matching entry' bmse000317 1 no 'CAS Registry' 7121-55-3 'registry number' 'Gibberellic acid' 'matching entry' bmse000317 1 no 'CAS Registry' 1405-96-5 'registry number' 'Gibberellic acid' 'matching entry' bmse000317 1 no 'CAS Registry' 58915-44-9 'registry number' 'Gibberellic acid' 'matching entry' bmse000317 1 no 'CAS Registry' 125-67-7 'registry number' 'Gibberellic acid' 'matching entry' bmse000317 1 no 'Thomson Pharma' 00373098 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no CCRIS 4820 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no ChemIDplus 000077065 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no 'R&D Chemicals' 6536 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no ChemSpider 6223 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no DiscoveryGate 6466 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no KEGG NCI-C55823 'compound ID' 'Gibberellic acid' 'matching entry' bmse000317 1 no EINECS 201-001-0 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no 'Caswell No.' 467 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no NCGC NCGC00091033-01 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no 'EPA Pesticide Chemical Code' 043801 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no HSDB 712 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no Sigma-Aldrich PS49_SUPELCO ? 'Gibberellic acid' 'matching entry' bmse000317 1 no 'Beilstein Handbook Reference' 5-18-09-00269 ? 'Gibberellic acid' 'matching entry' bmse000317 1 no PDB GA3 'Chemical Component' 'Gibberellic acid' 'matching entry' bmse000317 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 bmse000317 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000317 _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.Entry_ID _Sample_component.Sample_ID 1 'Gibberellic acid' 'natural abundance' 1 $Gibberellic Solute Saturated mM sigma 'Gibberellic acid' bmse000317 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000317 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000317 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000317 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000317 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 bmse000317 _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 bmse000317 1 temperature 298 K bmse000317 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000317 _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' bmse000317 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000317 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000317 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000317 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000317 2 Processing bmse000317 2 'Data analysis' bmse000317 2 'Peak picking' bmse000317 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000317 _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' bmse000317 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000317 3 'Peak picking' bmse000317 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000317 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000317 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000317 4 'Peak picking' bmse000317 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 bmse000317 _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 bmse000317 _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 bmse000317 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000317 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000317 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000317 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000317 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000317 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000317 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' bmse000317 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000317 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000317 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000317 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000317 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000317 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000317 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000317 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000317 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000317 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000317 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000317 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000317 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000317 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 bmse000317 _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 bmse000317 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000317 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 bmse000317 _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 bmse000317 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000317 1 3 '1D 13C' 1 $sample_1 bmse000317 1 4 '1D DEPT90' 1 $sample_1 bmse000317 1 5 '1D DEPT135' 1 $sample_1 bmse000317 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000317 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000317 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 bmse000317 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.Val_err _Atom_chem_shift.Ambiguity_code _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 C17 C 13 52.4 0.01 1 C7 ? bmse000317 1 2 1 1 1 C10 C 13 52.637 0.01 1 C8 ? bmse000317 1 3 1 1 1 C13 C 13 56.366 0.01 1 C9 ? bmse000317 1 4 1 1 1 C19 C 13 96.463 0.01 1 C10 ? bmse000317 1 5 1 1 1 C12 C 13 57.223 0.01 1 C11 ? bmse000317 1 6 1 1 1 C8 C 13 46.781 0.01 1 C12 ? bmse000317 1 7 1 1 1 C16 C 13 56.745 0.01 1 C13 ? bmse000317 1 8 1 1 1 C18 C 13 80.768 0.01 1 C14 ? bmse000317 1 9 1 1 1 C7 C 13 45.579 0.01 1 C15 ? bmse000317 1 10 1 1 1 C3 C 13 19.206 0.01 1 C16 ? bmse000317 1 11 1 1 1 C5 C 13 40.506 0.01 1 C17 ? bmse000317 1 12 1 1 1 C9 C 13 159.495 0.01 1 C18 ? bmse000317 1 13 1 1 1 C6 C 13 135.259 0.01 1 C19 ? bmse000317 1 14 1 1 1 C11 C 13 71.744 0.01 1 C20 ? bmse000317 1 15 1 1 1 C15 C 13 185.418 0.01 1 C21 ? bmse000317 1 16 1 1 1 C14 C 13 182.257 0.01 1 C22 ? bmse000317 1 17 1 1 1 C2 C 13 16.427 0.01 1 C23 ? bmse000317 1 18 1 1 1 C4 C 13 134.828 0.01 1 C24 ? bmse000317 1 19 1 1 1 C1 C 13 109.36 0.01 1 C25 ? bmse000317 1 20 1 1 1 H41 H 1 2.081 0.005 1 H26 ? bmse000317 1 21 1 1 1 H44 H 1 3.094 0.005 1 H27 ? bmse000317 1 22 1 1 1 H43 H 1 2.57 0.005 1 H28 ? bmse000317 1 23 1 1 1 H39 H 1 1.927 0.005 2 H29 'ambiguity with H30' bmse000317 1 24 1 1 1 H40 H 1 1.719 0.005 2 H30 'ambiguity with H29' bmse000317 1 25 1 1 1 H37 H 1 2.283 0.005 2 H31 'degeneracy with H32' bmse000317 1 26 1 1 1 H38 H 1 2.283 0.005 2 H32 'degeneracy with H31' bmse000317 1 27 1 1 1 H31 H 1 1.79 0.01 4 H33 'degeneracy H33,34 with H36' bmse000317 1 28 1 1 1 H32 H 1 1.79 0.01 4 H34 'degeneracy H33,34 with H36' bmse000317 1 29 1 1 1 H34 H 1 1.971 0.005 2 H35 'ambiguity with H36' bmse000317 1 30 1 1 1 H35 H 1 1.79 0.01 4 H36 'ambiguity with H35' bmse000317 1 31 1 1 1 H36 H 1 6.47 0.005 1 H37 ? bmse000317 1 32 1 1 1 H42 H 1 4.162 0.005 ? H38 ? bmse000317 1 33 1 1 1 H30 H 1 1.225 0.005 ? H39 ? bmse000317 1 34 1 1 1 H28 H 1 1.225 0.005 ? H40 ? bmse000317 1 35 1 1 1 H29 H 1 1.225 0.005 ? H41 ? bmse000317 1 36 1 1 1 H33 H 1 5.926 0.005 1 H42 ? bmse000317 1 37 1 1 1 H26 H 1 5.157 0.005 2 H44 'ambiguity with H45' bmse000317 1 38 1 1 1 H27 H 1 5.021 0.005 2 H45 'ambiguity with H44' bmse000317 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 bmse000317 _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 bmse000317 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 bmse000317 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000317 1 2 bmse000317 1 3 bmse000317 1 4 bmse000317 1 5 bmse000317 1 6 bmse000317 1 7 bmse000317 1 8 bmse000317 1 9 bmse000317 1 10 bmse000317 1 11 bmse000317 1 12 bmse000317 1 13 bmse000317 1 14 bmse000317 1 15 bmse000317 1 16 bmse000317 1 17 bmse000317 1 18 bmse000317 1 19 bmse000317 1 20 bmse000317 1 21 bmse000317 1 22 bmse000317 1 23 bmse000317 1 24 bmse000317 1 25 bmse000317 1 26 bmse000317 1 27 bmse000317 1 28 bmse000317 1 29 bmse000317 1 30 bmse000317 1 31 bmse000317 1 32 bmse000317 1 33 bmse000317 1 34 bmse000317 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 1.85 integration bmse000317 1 2 1.98 integration bmse000317 1 3 1.27 integration bmse000317 1 4 1.29 integration bmse000317 1 5 1.22 integration bmse000317 1 6 1.21 integration bmse000317 1 7 2.34 integration bmse000317 1 8 2.05 integration bmse000317 1 9 1.85 integration bmse000317 1 10 1.82 integration bmse000317 1 11 1.81 integration bmse000317 1 12 2 integration bmse000317 1 13 2.15 integration bmse000317 1 14 2.02 integration bmse000317 1 15 4.39 integration bmse000317 1 16 0.73 integration bmse000317 1 17 1.18 integration bmse000317 1 18 0.95 integration bmse000317 1 19 1.04 integration bmse000317 1 20 0.96 integration bmse000317 1 21 0.8 integration bmse000317 1 22 0.53 integration bmse000317 1 23 1.48 integration bmse000317 1 24 1.7 integration bmse000317 1 25 0.82 integration bmse000317 1 26 1.23 integration bmse000317 1 27 1.57 integration bmse000317 1 28 1.91 integration bmse000317 1 29 1.63 integration bmse000317 1 30 1.25 integration bmse000317 1 31 0.72 integration bmse000317 1 32 2.1 integration bmse000317 1 33 1.78 integration bmse000317 1 34 12.5 integration bmse000317 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 6.4796 d bmse000317 1 2 1 6.4608 d bmse000317 1 3 1 5.9391 dd bmse000317 1 4 1 5.9318 dd bmse000317 1 5 1 5.9204 dd bmse000317 1 6 1 5.9132 dd bmse000317 1 7 1 5.1574 m bmse000317 1 8 1 5.0209 m bmse000317 1 9 1 4.1654 d bmse000317 1 10 1 4.1585 d bmse000317 1 11 1 3.1049 d bmse000317 1 12 1 3.0837 d bmse000317 1 13 1 2.5808 d bmse000317 1 14 1 2.5595 d bmse000317 1 15 1 2.2834 s bmse000317 1 16 1 2.0963 t bmse000317 1 17 1 2.0808 t bmse000317 1 18 1 2.0627 t bmse000317 1 19 1 1.9856 m bmse000317 1 20 1 1.9777 m bmse000317 1 21 1 1.9718 m bmse000317 1 22 1 1.9573 m bmse000317 1 23 1 1.9376 d bmse000317 1 24 1 1.916 d bmse000317 1 25 1 1.8341 m bmse000317 1 26 1 1.8205 m bmse000317 1 27 1 1.8076 m bmse000317 1 28 1 1.7916 m bmse000317 1 29 1 1.776 m bmse000317 1 30 1 1.7612 m bmse000317 1 31 1 1.7469 m bmse000317 1 32 1 1.7294 d bmse000317 1 33 1 1.7079 d bmse000317 1 34 1 1.2245 s bmse000317 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.4796 1 1 1 H36 ? bmse000317 1 2 1 6.4608 1 1 1 H36 ? bmse000317 1 3 1 5.9391 1 1 1 H33 ? bmse000317 1 4 1 5.9318 1 1 1 H33 ? bmse000317 1 5 1 5.9204 1 1 1 H33 ? bmse000317 1 6 1 5.9132 1 1 1 H33 ? bmse000317 1 7 1 5.1574 1 1 1 H26 'ambiguity H44/H45, strong coupling' bmse000317 1 7 1 5.1574 1 1 1 H27 'ambiguity H44/H45, strong coupling' bmse000317 1 8 1 5.0209 1 1 1 H26 'ambiguity H44/H45, strong coupling' bmse000317 1 8 1 5.0209 1 1 1 H27 'ambiguity H44/H45, strong coupling' bmse000317 1 9 1 4.1654 1 1 1 H42 ? bmse000317 1 10 1 4.1585 1 1 1 H42 ? bmse000317 1 11 1 3.1049 1 1 1 H44 ? bmse000317 1 12 1 3.0837 1 1 1 H44 ? bmse000317 1 13 1 2.5808 1 1 1 H43 ? bmse000317 1 14 1 2.5595 1 1 1 H43 ? bmse000317 1 15 1 2.2834 1 1 1 H37 ? bmse000317 1 15 1 2.2834 1 1 1 H38 ? bmse000317 1 16 1 2.0963 1 1 1 H41 ? bmse000317 1 17 1 2.0808 1 1 1 H41 ? bmse000317 1 18 1 2.0627 1 1 1 H41 ? bmse000317 1 19 1 1.9856 1 1 1 H34 'ambiguity with H36' bmse000317 1 20 1 1.9777 1 1 1 H34 ? bmse000317 1 21 1 1.9718 1 1 1 H34 ? bmse000317 1 22 1 1.9573 1 1 1 H34 ? bmse000317 1 23 1 1.9376 1 1 1 H39 ? bmse000317 1 23 1 1.9376 1 1 1 H40 ? bmse000317 1 24 1 1.916 1 1 1 H39 ? bmse000317 1 24 1 1.916 1 1 1 H40 ? bmse000317 1 25 1 1.8341 1 1 1 H31 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 25 1 1.8341 1 1 1 H32 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 25 1 1.8341 1 1 1 H35 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 26 1 1.8205 1 1 1 H31 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 26 1 1.8205 1 1 1 H32 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 26 1 1.8205 1 1 1 H35 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 27 1 1.8076 1 1 1 H31 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 27 1 1.8076 1 1 1 H32 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 27 1 1.8076 1 1 1 H35 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 28 1 1.7916 1 1 1 H31 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 28 1 1.7916 1 1 1 H32 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 28 1 1.7916 1 1 1 H35 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 29 1 1.776 1 1 1 H31 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 29 1 1.776 1 1 1 H32 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 29 1 1.776 1 1 1 H35 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 30 1 1.7612 1 1 1 H31 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 30 1 1.7612 1 1 1 H32 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 30 1 1.7612 1 1 1 H35 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 31 1 1.7469 1 1 1 H31 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 31 1 1.7469 1 1 1 H32 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 31 1 1.7469 1 1 1 H35 'ambiguity H35/H36, degeneracy with H33,H34' bmse000317 1 32 1 1.7294 1 1 1 H39 ? bmse000317 1 32 1 1.7294 1 1 1 H40 ? bmse000317 1 33 1 1.7079 1 1 1 H39 ? bmse000317 1 33 1 1.7079 1 1 1 H40 ? bmse000317 1 34 1 1.2245 1 1 1 H30 ? bmse000317 1 34 1 1.2245 1 1 1 H28 ? bmse000317 1 34 1 1.2245 1 1 1 H29 ? bmse000317 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000317 1 2 bmse000317 1 3 bmse000317 1 4 bmse000317 1 5 bmse000317 1 6 bmse000317 1 7 bmse000317 1 8 bmse000317 1 9 bmse000317 1 10 bmse000317 1 11 bmse000317 1 12 bmse000317 1 13 bmse000317 1 14 bmse000317 1 15 bmse000317 1 16 bmse000317 1 17 bmse000317 1 18 bmse000317 1 19 bmse000317 1 20 bmse000317 1 21 bmse000317 1 22 bmse000317 1 23 bmse000317 1 24 bmse000317 1 25 bmse000317 1 26 bmse000317 1 27 bmse000317 1 28 bmse000317 1 29 bmse000317 1 30 bmse000317 1 31 bmse000317 1 32 bmse000317 1 33 bmse000317 1 34 bmse000317 1 35 bmse000317 1 36 bmse000317 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 14.720 Height bmse000317 1 2 15.905 Height bmse000317 1 3 10.126 Height bmse000317 1 4 10.319 Height bmse000317 1 5 9.883 Height bmse000317 1 6 9.880 Height bmse000317 1 7 18.455 Height bmse000317 1 8 16.274 Height bmse000317 1 9 14.715 Height bmse000317 1 10 14.644 Height bmse000317 1 11 14.701 Height bmse000317 1 12 16.032 Height bmse000317 1 13 17.457 Height bmse000317 1 14 16.124 Height bmse000317 1 15 34.864 Height bmse000317 1 16 5.713 Height bmse000317 1 17 9.295 Height bmse000317 1 18 7.436 Height bmse000317 1 19 3.744 Height bmse000317 1 20 8.151 Height bmse000317 1 21 7.460 Height bmse000317 1 22 6.275 Height bmse000317 1 23 4.070 Height bmse000317 1 24 11.675 Height bmse000317 1 25 13.478 Height bmse000317 1 26 2.508 Height bmse000317 1 27 6.381 Height bmse000317 1 28 9.617 Height bmse000317 1 29 12.383 Height bmse000317 1 30 15.229 Height bmse000317 1 31 12.923 Height bmse000317 1 32 9.838 Height bmse000317 1 33 5.684 Height bmse000317 1 34 16.798 Height bmse000317 1 35 14.136 Height bmse000317 1 36 101.008 Height bmse000317 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 6.480 bmse000317 1 2 1 6.461 bmse000317 1 3 1 5.939 bmse000317 1 4 1 5.932 bmse000317 1 5 1 5.920 bmse000317 1 6 1 5.913 bmse000317 1 7 1 5.158 bmse000317 1 8 1 5.020 bmse000317 1 9 1 4.166 bmse000317 1 10 1 4.159 bmse000317 1 11 1 3.105 bmse000317 1 12 1 3.084 bmse000317 1 13 1 2.581 bmse000317 1 14 1 2.560 bmse000317 1 15 1 2.283 bmse000317 1 16 1 2.096 bmse000317 1 17 1 2.081 bmse000317 1 18 1 2.063 bmse000317 1 19 1 2.008 bmse000317 1 20 1 1.985 bmse000317 1 21 1 1.977 bmse000317 1 22 1 1.972 bmse000317 1 23 1 1.957 bmse000317 1 24 1 1.937 bmse000317 1 25 1 1.915 bmse000317 1 26 1 1.851 bmse000317 1 27 1 1.834 bmse000317 1 28 1 1.820 bmse000317 1 29 1 1.808 bmse000317 1 30 1 1.792 bmse000317 1 31 1 1.776 bmse000317 1 32 1 1.760 bmse000317 1 33 1 1.747 bmse000317 1 34 1 1.729 bmse000317 1 35 1 1.708 bmse000317 1 36 1 1.224 bmse000317 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 bmse000317 _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' 30303.0303030303 bmse000317 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 bmse000317 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000317 2 2 bmse000317 2 3 bmse000317 2 4 bmse000317 2 5 bmse000317 2 6 bmse000317 2 7 bmse000317 2 8 bmse000317 2 9 bmse000317 2 10 bmse000317 2 11 bmse000317 2 12 bmse000317 2 13 bmse000317 2 14 bmse000317 2 15 bmse000317 2 16 bmse000317 2 17 bmse000317 2 18 bmse000317 2 19 bmse000317 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 1 185.4176 s bmse000317 2 2 1 182.2569 s bmse000317 2 3 1 159.4946 s bmse000317 2 4 1 135.2587 s bmse000317 2 5 1 134.828 s bmse000317 2 6 1 109.3596 s bmse000317 2 7 1 96.463 s bmse000317 2 8 1 80.7678 s bmse000317 2 9 1 71.744 s bmse000317 2 10 1 57.2225 s bmse000317 2 11 1 56.745 s bmse000317 2 12 1 56.366 s bmse000317 2 13 1 52.6367 s bmse000317 2 14 1 52.4001 s bmse000317 2 15 1 46.7814 s bmse000317 2 16 1 45.5793 s bmse000317 2 17 1 40.5063 s bmse000317 2 18 1 19.2062 s bmse000317 2 19 1 16.4266 s bmse000317 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 1 185.4176 1 1 1 C15 bmse000317 2 2 1 182.2569 1 1 1 C14 bmse000317 2 3 1 159.4946 1 1 1 C9 bmse000317 2 4 1 135.2587 1 1 1 C6 bmse000317 2 5 1 134.828 1 1 1 C4 bmse000317 2 6 1 109.3596 1 1 1 C1 bmse000317 2 7 1 96.463 1 1 1 C19 bmse000317 2 8 1 80.7678 1 1 1 C18 bmse000317 2 9 1 71.744 1 1 1 C11 bmse000317 2 10 1 57.2225 1 1 1 C12 bmse000317 2 11 1 56.745 1 1 1 C16 bmse000317 2 12 1 56.366 1 1 1 C13 bmse000317 2 13 1 52.6367 1 1 1 C10 bmse000317 2 14 1 52.4001 1 1 1 C17 bmse000317 2 15 1 46.7814 1 1 1 C8 bmse000317 2 16 1 45.5793 1 1 1 C7 bmse000317 2 17 1 40.5063 1 1 1 C5 bmse000317 2 18 1 19.2062 1 1 1 C3 bmse000317 2 19 1 16.4266 1 1 1 C2 bmse000317 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000317 2 2 bmse000317 2 3 bmse000317 2 4 bmse000317 2 5 bmse000317 2 6 bmse000317 2 7 bmse000317 2 8 bmse000317 2 9 bmse000317 2 10 bmse000317 2 11 bmse000317 2 12 bmse000317 2 13 bmse000317 2 14 bmse000317 2 15 bmse000317 2 16 bmse000317 2 17 bmse000317 2 18 bmse000317 2 19 bmse000317 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 66.483 Height bmse000317 2 2 74.133 Height bmse000317 2 3 78.531 Height bmse000317 2 4 66.493 Height bmse000317 2 5 75.525 Height bmse000317 2 6 71.645 Height bmse000317 2 7 95.731 Height bmse000317 2 8 93.979 Height bmse000317 2 9 79.392 Height bmse000317 2 10 88.646 Height bmse000317 2 11 96.686 Height bmse000317 2 12 81.063 Height bmse000317 2 13 103.836 Height bmse000317 2 14 110.116 Height bmse000317 2 15 87.464 Height bmse000317 2 16 76.499 Height bmse000317 2 17 84.330 Height bmse000317 2 18 77.037 Height bmse000317 2 19 81.704 Height bmse000317 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 1 185.429 bmse000317 2 2 1 182.265 bmse000317 2 3 1 159.507 bmse000317 2 4 1 135.270 bmse000317 2 5 1 134.837 bmse000317 2 6 1 109.378 bmse000317 2 7 1 96.481 bmse000317 2 8 1 80.789 bmse000317 2 9 1 71.762 bmse000317 2 10 1 57.244 bmse000317 2 11 1 56.767 bmse000317 2 12 1 56.378 bmse000317 2 13 1 52.659 bmse000317 2 14 1 52.423 bmse000317 2 15 1 46.806 bmse000317 2 16 1 45.601 bmse000317 2 17 1 40.528 bmse000317 2 18 1 19.226 bmse000317 2 19 1 16.444 bmse000317 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 bmse000317 _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' 28943.5600578871 bmse000317 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 bmse000317 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000317 3 2 bmse000317 3 3 bmse000317 3 4 bmse000317 3 5 bmse000317 3 6 bmse000317 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 1 135.2587 s bmse000317 3 2 1 134.828 s bmse000317 3 3 1 71.744 s bmse000317 3 4 1 57.2225 s bmse000317 3 5 1 56.366 s bmse000317 3 6 1 52.6367 s bmse000317 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 1 135.2587 1 1 1 C6 bmse000317 3 2 1 134.828 1 1 1 C4 bmse000317 3 3 1 71.744 1 1 1 C11 bmse000317 3 4 1 57.2225 1 1 1 C12 bmse000317 3 5 1 56.366 1 1 1 C13 bmse000317 3 6 1 52.6367 1 1 1 C10 bmse000317 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 bmse000317 _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' 28943.5600578871 bmse000317 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 bmse000317 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000317 4 2 bmse000317 4 3 bmse000317 4 4 bmse000317 4 5 bmse000317 4 6 bmse000317 4 7 bmse000317 4 8 bmse000317 4 9 bmse000317 4 10 bmse000317 4 11 bmse000317 4 12 bmse000317 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 1 135.2587 positive s bmse000317 4 2 1 134.828 positive s bmse000317 4 3 1 109.3596 negative s bmse000317 4 4 1 71.744 positive s bmse000317 4 5 1 57.2225 positive s bmse000317 4 6 1 56.366 positive s bmse000317 4 7 1 52.6367 positive s bmse000317 4 8 1 46.7814 negative s bmse000317 4 9 1 45.5793 negative s bmse000317 4 10 1 40.5063 negative s bmse000317 4 11 1 19.2062 negative s bmse000317 4 12 1 16.4266 positive s bmse000317 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 1 135.2587 1 1 1 C6 bmse000317 4 2 1 134.828 1 1 1 C4 bmse000317 4 3 1 109.3596 1 1 1 C1 bmse000317 4 4 1 71.744 1 1 1 C11 bmse000317 4 5 1 57.2225 1 1 1 C12 bmse000317 4 6 1 56.366 1 1 1 C13 bmse000317 4 7 1 52.6367 1 1 1 C10 bmse000317 4 8 1 46.7814 1 1 1 C8 bmse000317 4 9 1 45.5793 1 1 1 C7 bmse000317 4 10 1 40.5063 1 1 1 C5 bmse000317 4 11 1 19.2062 1 1 1 C3 bmse000317 4 12 1 16.4266 1 1 1 C2 bmse000317 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 bmse000317 _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' 6009.61538461538 bmse000317 5 2 C 13 'Full C' 22434.0998317442 bmse000317 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 bmse000317 5 3 $software_3 bmse000317 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000317 5 2 bmse000317 5 3 bmse000317 5 4 bmse000317 5 5 bmse000317 5 6 bmse000317 5 7 bmse000317 5 8 bmse000317 5 9 bmse000317 5 10 bmse000317 5 11 bmse000317 5 12 bmse000317 5 13 bmse000317 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 6.47 bmse000317 5 1 2 135.2587 bmse000317 5 2 1 5.926 bmse000317 5 2 2 134.828 bmse000317 5 3 1 5.157 bmse000317 5 3 2 109.36 bmse000317 5 4 1 5.021 bmse000317 5 4 2 109.36 bmse000317 5 5 1 4.162 bmse000317 5 5 2 71.744 bmse000317 5 6 1 3.094 bmse000317 5 6 2 56.366 bmse000317 5 7 1 2.57 bmse000317 5 7 2 57.2225 bmse000317 5 8 1 2.283 bmse000317 5 8 2 45.5793 bmse000317 5 9 1 2.283 bmse000317 5 9 2 52.6367 bmse000317 5 10 1 1.927 bmse000317 5 10 2 46.781 bmse000317 5 11 1 1.719 bmse000317 5 11 2 46.781 bmse000317 5 12 1 1.971 bmse000317 5 12 2 40.506 bmse000317 5 13 1 1.79 bmse000317 5 13 2 40.506 bmse000317 5 13 1 1.79 bmse000317 5 13 2 19.206 bmse000317 5 13 1 1.225 bmse000317 5 13 2 16.4266 bmse000317 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 6.47 1 1 1 H36 ? bmse000317 5 1 2 135.2587 1 1 1 C6 ? bmse000317 5 2 1 5.926 1 1 1 H33 ? bmse000317 5 2 2 134.828 1 1 1 C4 ? bmse000317 5 3 1 5.157 1 1 1 H26 ? bmse000317 5 3 1 5.157 1 1 1 H27 ? bmse000317 5 3 2 109.36 1 1 1 C1 ? bmse000317 5 4 1 5.021 1 1 1 H26 ? bmse000317 5 4 1 5.021 1 1 1 H27 ? bmse000317 5 4 2 109.36 1 1 1 C1 ? bmse000317 5 5 1 4.162 1 1 1 H42 ? bmse000317 5 5 2 71.744 1 1 1 C11 ? bmse000317 5 6 1 3.094 1 1 1 H44 ? bmse000317 5 6 2 56.366 1 1 1 C13 ? bmse000317 5 7 1 2.57 1 1 1 H43 ? bmse000317 5 7 2 57.2225 1 1 1 C12 ? bmse000317 5 8 1 2.283 1 1 1 H37 ? bmse000317 5 8 1 2.283 1 1 1 H38 ? bmse000317 5 8 2 45.5793 1 1 1 C7 ? bmse000317 5 9 1 2.283 1 1 1 H41 ? bmse000317 5 9 2 52.6367 1 1 1 C10 ? bmse000317 5 10 1 1.927 1 1 1 H39 'ambiguity with 30' bmse000317 5 10 2 46.781 1 1 1 C8 ? bmse000317 5 11 1 1.719 1 1 1 H39 'ambiguity with 29' bmse000317 5 11 2 46.781 1 1 1 C8 ? bmse000317 5 12 1 1.971 1 1 1 H34 'ambiguity with 36' bmse000317 5 12 2 40.506 1 1 1 C5 ? bmse000317 5 13 1 1.79 1 1 1 H35 'ambiguity with 35' bmse000317 5 13 2 40.506 1 1 1 C5 ? bmse000317 5 13 1 1.79 1 1 1 H31 ? bmse000317 5 13 1 1.79 1 1 1 H32 ? bmse000317 5 13 2 19.206 1 1 1 C3 ? bmse000317 5 13 1 1.225 1 1 1 H30 ? bmse000317 5 13 1 1.225 1 1 1 H28 ? bmse000317 5 13 1 1.225 1 1 1 H29 ? bmse000317 5 13 2 16.4266 1 1 1 C2 ? bmse000317 5 stop_ save_