data_bmse000312 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000312 _Entry.Title 6-aminopenicillanic _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/BMSE000312 _Entry.BMRB_internal_directory_name 6_aminopenicillanic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000312 2 Ian Lewis ? bmse000312 3 Francisca Jofre ? bmse000312 4 Murielle Gregoire ? bmse000312 5 Mark Anderson E. bmse000312 6 John Markley L. bmse000312 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 bmse000312 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000312 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000312 '1H chemical shifts' 9 bmse000312 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _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' bmse000312 2 . . 2008-01-22 2007-12-13 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000312 3 . . 2008-02-28 2007-12-13 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000312 4 . . 2008-03-21 2007-12-13 update Author '13C transition lists, 1H transition lists by Francisca Jofre' bmse000312 5 . . 2008-03-21 2007-12-13 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000312 6 . . 2008-04-24 2007-12-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000312 7 . . 2008-07-09 2007-12-13 update BMRB 'fixed misplaced 2D coordinates' bmse000312 8 . . 2008-10-21 2007-12-13 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000312 9 . . 2008-10-21 2007-12-13 update BMRB 'Added assembly and entity information' bmse000312 10 . . 2008-10-28 2007-12-13 update BMRB 'added image and structure file paths' bmse000312 11 . . 2008-11-03 2007-12-13 update BMRB 'Altered tag names due to dictionary update' bmse000312 12 . . 2009-07-20 2007-12-13 update BMRB 'Updated the InChI string to match PubChem' bmse000312 13 . . 2010-11-10 2007-12-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000312 14 . . 2010-11-30 2007-12-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000312 15 . . 2011-01-31 2007-12-13 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000312 16 . . 2011-03-04 2007-12-13 update BMRB 'Fixed peak list ID issue' bmse000312 17 . . 2011-04-04 2007-12-13 update BMRB 'Added Provenance tag to chem_comp' bmse000312 18 . . 2011-04-11 2007-12-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000312 19 . . 2011-09-09 2007-12-13 update BMRB 'Brought up to date with latest Dictionary' bmse000312 20 . . 2011-09-21 2007-12-13 update BMRB 'Added base dir to data file path' bmse000312 21 . . 2011-12-14 2007-12-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000312 22 . . 2012-09-13 2007-12-13 update BMRB 'Added PubChem SID 85165114 to database loop' bmse000312 23 . . 2012-10-17 2007-12-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000312 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000312 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000312 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000312 _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. bmse000312 1 2 T. Barrett T. ? bmse000312 1 3 D. Benson D. A. bmse000312 1 4 S. Bryant S. H. bmse000312 1 5 K. Canese K. ? bmse000312 1 6 V. Chetvenin V. ? bmse000312 1 7 D. Church D. M. bmse000312 1 8 M. DiCuccio M. ? bmse000312 1 9 R. Edgar R. ? bmse000312 1 10 S. Federhen S. ? bmse000312 1 11 L. Geer L. Y. bmse000312 1 12 W. Helmberg W. ? bmse000312 1 13 Y. Kapustin Y. ? bmse000312 1 14 D. Kenton D. L. bmse000312 1 15 O. Khovayko O. ? bmse000312 1 16 D. Lipman D. J. bmse000312 1 17 T. Madden T. L. bmse000312 1 18 D. Maglott D. R. bmse000312 1 19 J. Ostell J. ? bmse000312 1 20 K. Pruitt K. D. bmse000312 1 21 G. Schuler G. D. bmse000312 1 22 L. Schriml L. M. bmse000312 1 23 E. Sequeira E. ? bmse000312 1 24 S. Sherry S. T. bmse000312 1 25 K. Sirotkin K. ? bmse000312 1 26 A. Souvorov A. ? bmse000312 1 27 G. Starchenko G. ? bmse000312 1 28 T. Suzek T. O. bmse000312 1 29 R. Tatusov R. ? bmse000312 1 30 T. Tatusova T. A. bmse000312 1 31 L. Bagner L. ? bmse000312 1 32 E. Yaschenko E. ? bmse000312 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000312 _Assembly.ID 1 _Assembly.Name '6-aminopenicillanic 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 6-aminopenicillanic 1 $6-aminopenicillanic yes native no no bmse000312 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_6-aminopenicillanic _Entity.Sf_category entity _Entity.Sf_framecode 6-aminopenicillanic _Entity.Entry_ID bmse000312 _Entity.ID 1 _Entity.Name '6-aminopenicillanic 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 bmse000312 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 bmse000312 _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 $6-aminopenicillanic n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000312 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 bmse000312 _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 $6-aminopenicillanic 'chemical synthesis' bmse000312 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 bmse000312 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '6-aminopenicillanic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000312 _Chem_comp.InChI_code InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H12 N2 O3 S' _Chem_comp.Formula_weight 216.25748 _Chem_comp.Formula_mono_iso_wt_nat 216.0568629519 _Chem_comp.Formula_mono_iso_wt_13C 224.0837016543 _Chem_comp.Formula_mono_iso_wt_15N 218.0509327383 _Chem_comp.Formula_mono_iso_wt_13C_15N 226.0777714407 _Chem_comp.Image_file_name bmse000312.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000312.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 '4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, (2S,6R)-' synonym bmse000312 1 'rel-(2R,6S)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' synonym bmse000312 1 6-Aps synonym bmse000312 1 '6-AMINOPENICILLANIC ACID' synonym bmse000312 1 6-APA synonym bmse000312 1 '6-amino-2,2-dimethylpenam-3alpha-carboxylic acid' synonym bmse000312 1 6-Aminopenicillanate synonym bmse000312 1 Penin synonym bmse000312 1 '(+)-6-Aminopenicillanic acid' synonym bmse000312 1 (2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure synonym bmse000312 1 '6-Aminopenicillanic acid' synonym bmse000312 1 'Aminopenicillanic acid' synonym bmse000312 1 '6-Aminopenicillamine acid' synonym bmse000312 1 'Phenacyl 6-aminopenicillinate' synonym bmse000312 1 6-Apa synonym bmse000312 1 '4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, (2S,5R,6R)-' synonym bmse000312 1 '(2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' synonym bmse000312 1 '(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' synonym bmse000312 1 Penicin synonym bmse000312 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/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 ; INCHI na na bmse000312 1 InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 INCHI ALATIS 3.003 bmse000312 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 '(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' PUBCHEM_IUPAC_NAME bmse000312 1 '(2S,5R,6R)-6-amino-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000312 1 '(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000312 1 '(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' PUBCHEM_IUPAC_CAS_NAME bmse000312 1 '(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000312 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C bmse000312 1 isomeric CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C bmse000312 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 S14 S 5.2642 1.4498 1 bmse000312 1 O11 O 2.5992 -0.5719 2 bmse000312 1 O12 O 4.9041 -1.8624 3 bmse000312 1 O13 O 6.5514 -1.3272 4 bmse000312 1 N10 N 4.3131 0.1408 5 bmse000312 1 N9 N 2.5992 1.8535 6 bmse000312 1 C6 C 4.3131 1.1408 7 bmse000312 1 C8 C 5.8520 0.6408 8 bmse000312 1 C4 C 5.2642 -0.1682 9 bmse000312 1 C3 C 3.3049 1.1450 10 bmse000312 1 C5 C 3.3049 0.1367 11 bmse000312 1 C1 C 6.6610 0.0530 12 bmse000312 1 C2 C 6.6610 1.2286 13 bmse000312 1 C7 C 5.5732 -1.1193 14 bmse000312 1 H23 H 4.1896 1.9312 15 bmse000312 1 H22 H 4.8258 -0.6066 16 bmse000312 1 H21 H 2.7318 0.9083 17 bmse000312 1 H16 H 6.2966 -0.4486 18 bmse000312 1 H15 H 7.1626 -0.3114 19 bmse000312 1 H17 H 7.0254 0.5546 20 bmse000312 1 H20 H 7.0254 0.7270 21 bmse000312 1 H18 H 7.1626 1.5930 22 bmse000312 1 H19 H 6.2966 1.7302 23 bmse000312 1 H24 H 2.7609 2.4521 24 bmse000312 1 H25 H 2.0000 1.6943 25 bmse000312 1 H26 H 5.0957 -2.4521 26 bmse000312 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S14 S1 BMRB bmse000312 1 O11 O2 BMRB bmse000312 1 O12 O3 BMRB bmse000312 1 O13 O4 BMRB bmse000312 1 N10 N5 BMRB bmse000312 1 N9 N6 BMRB bmse000312 1 C6 C7 BMRB bmse000312 1 C8 C8 BMRB bmse000312 1 C4 C9 BMRB bmse000312 1 C3 C10 BMRB bmse000312 1 C5 C11 BMRB bmse000312 1 C1 C12 BMRB bmse000312 1 C2 C13 BMRB bmse000312 1 C7 C14 BMRB bmse000312 1 H23 H15 BMRB bmse000312 1 H22 H16 BMRB bmse000312 1 H21 H17 BMRB bmse000312 1 H16 H18 BMRB bmse000312 1 H15 H19 BMRB bmse000312 1 H17 H20 BMRB bmse000312 1 H20 H21 BMRB bmse000312 1 H18 H22 BMRB bmse000312 1 H19 H23 BMRB bmse000312 1 H24 H24 BMRB bmse000312 1 H25 H25 BMRB bmse000312 1 H26 H26 BMRB bmse000312 1 S14 S14 ALATIS bmse000312 1 O11 O11 ALATIS bmse000312 1 O12 O12 ALATIS bmse000312 1 O13 O13 ALATIS bmse000312 1 N10 N10 ALATIS bmse000312 1 N9 N9 ALATIS bmse000312 1 C6 C6 ALATIS bmse000312 1 C8 C8 ALATIS bmse000312 1 C4 C4 ALATIS bmse000312 1 C3 C3 ALATIS bmse000312 1 C5 C5 ALATIS bmse000312 1 C1 C1 ALATIS bmse000312 1 C2 C2 ALATIS bmse000312 1 C7 C7 ALATIS bmse000312 1 H23 H23 ALATIS bmse000312 1 H22 H22 ALATIS bmse000312 1 H21 H21 ALATIS bmse000312 1 H16 H16 ALATIS bmse000312 1 H15 H15 ALATIS bmse000312 1 H17 H17 ALATIS bmse000312 1 H20 H20 ALATIS bmse000312 1 H18 H18 ALATIS bmse000312 1 H19 H19 ALATIS bmse000312 1 H24 H24 ALATIS bmse000312 1 H25 H25 ALATIS bmse000312 1 H26 H26 ALATIS bmse000312 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 S14 C6 bmse000312 1 2 covalent SING S14 C8 bmse000312 1 3 covalent DOUB O11 C5 bmse000312 1 4 covalent SING O12 C7 bmse000312 1 5 covalent SING O12 H26 bmse000312 1 6 covalent DOUB O13 C7 bmse000312 1 7 covalent SING N10 C6 bmse000312 1 8 covalent SING N10 C4 bmse000312 1 9 covalent SING N10 C5 bmse000312 1 10 covalent SING C3 N9 bmse000312 1 11 covalent SING N9 H24 bmse000312 1 12 covalent SING N9 H25 bmse000312 1 13 covalent SING C6 C3 bmse000312 1 14 covalent SING C6 H23 bmse000312 1 15 covalent SING C8 C4 bmse000312 1 16 covalent SING C8 C1 bmse000312 1 17 covalent SING C8 C2 bmse000312 1 18 covalent SING C4 C7 bmse000312 1 19 covalent SING C4 H22 bmse000312 1 20 covalent SING C3 C5 bmse000312 1 21 covalent SING C3 H21 bmse000312 1 22 covalent SING C1 H16 bmse000312 1 23 covalent SING C1 H15 bmse000312 1 24 covalent SING C1 H17 bmse000312 1 25 covalent SING C2 H20 bmse000312 1 26 covalent SING C2 H18 bmse000312 1 27 covalent SING C2 H19 bmse000312 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 85165114 sid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PubChem 11082 cid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PubChem 592657 sid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PubChem 154380 sid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PubChem 5872 sid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PubChem 29279424 sid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PubChem 26532267 sid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PubChem 8145530 sid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PubChem 8158069 sid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PubChem 24846248 sid '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no 'CAS Registry' 1203-85-6 'registry number' '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no 'CAS Registry' 551-16-6 'registry number' '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no ChemIDplus 000551166 ? '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no ChEBI CHEBI:16705 ? '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no ChemSpider 10611 ? '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no DiscoveryGate 11082 ? '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no EINECS 208-993-4 ? '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no KEGG C02954 'compound ID' '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no NMRShiftDB 10022987 ? '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no Sigma-Aldrich 09070_FLUKA ? '6-aminopenicillanic acid' 'matching entry' bmse000312 1 no PDB X1E 'Chemical Component' '6-aminopenicillanic acid' 'matching entry' bmse000312 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 bmse000312 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000312 _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 '(+)-6-aminopenicillanic acid' 'natural abundance' 1 $6-aminopenicillanic Solute 100 mM sigma '(+)-6-aminopenicillanic acid' bmse000312 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000312 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000312 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000312 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000312 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 bmse000312 _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 bmse000312 1 temperature 298 K bmse000312 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000312 _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' bmse000312 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000312 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000312 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000312 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000312 2 Processing bmse000312 2 'Data analysis' bmse000312 2 'Peak picking' bmse000312 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000312 _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' bmse000312 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000312 3 'Peak picking' bmse000312 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000312 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000312 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000312 4 'Peak picking' bmse000312 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 bmse000312 _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 bmse000312 _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 bmse000312 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000312 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000312 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000312 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000312 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000312 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000312 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' bmse000312 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000312 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000312 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000312 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000312 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000312 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000312 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000312 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000312 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000312 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000312 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000312 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000312 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000312 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 bmse000312 _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 bmse000312 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000312 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 bmse000312 _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 bmse000312 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000312 1 3 '1D 13C' 1 $sample_1 bmse000312 1 4 '1D DEPT90' 1 $sample_1 bmse000312 1 5 '1D DEPT135' 1 $sample_1 bmse000312 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000312 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000312 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 bmse000312 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 C6 C 13 71.1638 0.01 1 C7 ? bmse000312 1 2 1 1 1 C8 C 13 66.4621 0.01 1 C8 ? bmse000312 1 3 1 1 1 C4 C 13 75.3481 0.01 1 C9 ? bmse000312 1 4 1 1 1 C3 C 13 63.03 0.01 1 C10 ? bmse000312 1 5 1 1 1 C5 C 13 182.6121 0.01 1 C11 ? bmse000312 1 6 1 1 1 C1 C 13 33.3993 0.01 2 C12 'ambiguity with C13' bmse000312 1 7 1 1 1 C2 C 13 29.2323 0.01 2 C13 'ambiguity with C12' bmse000312 1 8 1 1 1 C7 C 13 177.6665 0.01 1 C14 ? bmse000312 1 9 1 1 1 H23 H 1 5.4948 0.005 1 H15 ? bmse000312 1 10 1 1 1 H22 H 1 4.1676 0.005 1 H16 ? bmse000312 1 11 1 1 1 H21 H 1 4.5819 0.005 1 H17 ? bmse000312 1 12 1 1 1 H16 H 1 1.6121 0.005 2 H18 'ambiguity with 21-23' bmse000312 1 13 1 1 1 H15 H 1 1.6121 0.005 2 H19 'ambiguity with 21-23' bmse000312 1 14 1 1 1 H17 H 1 1.6121 0.005 2 H20 'ambiguity with 21-23' bmse000312 1 15 1 1 1 H20 H 1 1.5162 0.005 2 H21 'ambiguity with 18-20' bmse000312 1 16 1 1 1 H18 H 1 1.5162 0.005 2 H22 'ambiguity with 18-20' bmse000312 1 17 1 1 1 H19 H 1 1.5162 0.005 2 H23 'ambiguity with 18-20' bmse000312 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 bmse000312 _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 bmse000312 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 bmse000312 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000312 1 2 bmse000312 1 3 bmse000312 1 4 bmse000312 1 5 bmse000312 1 6 bmse000312 1 7 bmse000312 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 1.87 integration bmse000312 1 2 1.88 integration bmse000312 1 3 1.24 integration bmse000312 1 4 1.19 integration bmse000312 1 5 2.8 integration bmse000312 1 6 12.26 integration bmse000312 1 7 12.5 integration bmse000312 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 5.4989 d bmse000312 1 2 1 5.4907 d bmse000312 1 3 1 4.586 d bmse000312 1 4 1 4.5777 d bmse000312 1 5 1 4.1676 s bmse000312 1 6 1 1.6121 s bmse000312 1 7 1 1.5162 s bmse000312 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 5.4989 1 1 1 H23 ? bmse000312 1 2 1 5.4907 1 1 1 H23 ? bmse000312 1 3 1 4.586 1 1 1 H21 ? bmse000312 1 4 1 4.5777 1 1 1 H21 ? bmse000312 1 5 1 4.1676 1 1 1 H22 ? bmse000312 1 6 1 1.6121 1 1 1 H16 'ambiguity with 21-23' bmse000312 1 6 1 1.6121 1 1 1 H15 'ambiguity with 21-23' bmse000312 1 6 1 1.6121 1 1 1 H17 'ambiguity with 21-23' bmse000312 1 7 1 1.5162 1 1 1 H20 'ambiguity with 18-20' bmse000312 1 7 1 1.5162 1 1 1 H18 'ambiguity with 18-20' bmse000312 1 7 1 1.5162 1 1 1 H19 'ambiguity with 18-20' bmse000312 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000312 1 2 bmse000312 1 3 bmse000312 1 4 bmse000312 1 5 bmse000312 1 6 bmse000312 1 7 bmse000312 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 14.807 Height bmse000312 1 2 15.226 Height bmse000312 1 3 9.758 Height bmse000312 1 4 9.730 Height bmse000312 1 5 23.014 Height bmse000312 1 6 99.156 Height bmse000312 1 7 101.552 Height bmse000312 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 5.499 bmse000312 1 2 1 5.491 bmse000312 1 3 1 4.586 bmse000312 1 4 1 4.577 bmse000312 1 5 1 4.168 bmse000312 1 6 1 1.612 bmse000312 1 7 1 1.516 bmse000312 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 bmse000312 _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 bmse000312 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 bmse000312 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000312 2 2 bmse000312 2 3 bmse000312 2 4 bmse000312 2 5 bmse000312 2 6 bmse000312 2 7 bmse000312 2 8 bmse000312 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 1 182.6121 s bmse000312 2 2 1 177.6665 s bmse000312 2 3 1 75.3481 s bmse000312 2 4 1 71.1638 s bmse000312 2 5 1 66.4621 s bmse000312 2 6 1 63.03 s bmse000312 2 7 1 33.3993 s bmse000312 2 8 1 29.2323 s bmse000312 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 182.6121 1 1 1 C5 ? bmse000312 2 2 1 177.6665 1 1 1 C7 ? bmse000312 2 3 1 75.3481 1 1 1 C4 ? bmse000312 2 4 1 71.1638 1 1 1 C6 ? bmse000312 2 5 1 66.4621 1 1 1 C8 ? bmse000312 2 6 1 63.03 1 1 1 C3 ? bmse000312 2 7 1 33.3993 1 1 1 C1 'ambiguity 12,13' bmse000312 2 8 1 29.2323 1 1 1 C2 'ambiguity 12,13' bmse000312 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000312 2 2 bmse000312 2 3 bmse000312 2 4 bmse000312 2 5 bmse000312 2 6 bmse000312 2 7 bmse000312 2 8 bmse000312 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 36.744 Height bmse000312 2 2 33.081 Height bmse000312 2 3 60.038 Height bmse000312 2 4 63.387 Height bmse000312 2 5 57.003 Height bmse000312 2 6 102.604 Height bmse000312 2 7 104.995 Height bmse000312 2 8 110.690 Height bmse000312 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 1 182.619 bmse000312 2 2 1 177.676 bmse000312 2 3 1 75.369 bmse000312 2 4 1 71.186 bmse000312 2 5 1 66.483 bmse000312 2 6 1 63.050 bmse000312 2 7 1 33.423 bmse000312 2 8 1 29.257 bmse000312 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 bmse000312 _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 bmse000312 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 bmse000312 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000312 3 2 bmse000312 3 3 bmse000312 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 75.3481 s bmse000312 3 2 1 71.1638 s bmse000312 3 3 1 63.03 s bmse000312 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 75.3481 1 1 1 C4 bmse000312 3 2 1 71.1638 1 1 1 C6 bmse000312 3 3 1 63.03 1 1 1 C3 bmse000312 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 bmse000312 _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 bmse000312 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 bmse000312 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000312 4 2 bmse000312 4 3 bmse000312 4 4 bmse000312 4 5 bmse000312 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 75.3481 positive s bmse000312 4 2 1 71.1638 positive s bmse000312 4 3 1 63.03 positive s bmse000312 4 4 1 33.3993 positive s bmse000312 4 5 1 29.2323 positive s bmse000312 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 75.3481 1 1 1 C4 ? bmse000312 4 2 1 71.1638 1 1 1 C6 ? bmse000312 4 3 1 63.03 1 1 1 C3 ? bmse000312 4 4 1 33.3993 1 1 1 C1 'ambiguity 12,13' bmse000312 4 5 1 29.2323 1 1 1 C2 'ambiguity 12,13' bmse000312 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 bmse000312 _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 bmse000312 5 2 C 13 'Full C' 22434.0998317442 bmse000312 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 bmse000312 5 3 $software_3 bmse000312 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000312 5 2 bmse000312 5 3 bmse000312 5 4 bmse000312 5 5 bmse000312 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 5.4948 bmse000312 5 1 2 71.1638 bmse000312 5 2 1 4.5819 bmse000312 5 2 2 63.03 bmse000312 5 3 1 4.1676 bmse000312 5 3 2 75.3481 bmse000312 5 4 1 1.6121 bmse000312 5 4 2 33.3993 bmse000312 5 5 1 1.5162 bmse000312 5 5 2 29.2323 bmse000312 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 5.4948 1 1 1 H23 ? bmse000312 5 1 2 71.1638 1 1 1 C6 ? bmse000312 5 2 1 4.5819 1 1 1 H21 ? bmse000312 5 2 2 63.03 1 1 1 C3 ? bmse000312 5 3 1 4.1676 1 1 1 H22 ? bmse000312 5 3 2 75.3481 1 1 1 C4 ? bmse000312 5 4 1 1.6121 1 1 1 H16 'ambiguity 18-20,21-23' bmse000312 5 4 1 1.6121 1 1 1 H15 'ambiguity 18-20,21-23' bmse000312 5 4 1 1.6121 1 1 1 H17 'ambiguity 18-20,21-23' bmse000312 5 4 2 33.3993 1 1 1 C1 'ambiguity 12,13' bmse000312 5 5 1 1.5162 1 1 1 H20 'ambiguity 18-20,21-23' bmse000312 5 5 1 1.5162 1 1 1 H18 'ambiguity 18-20,21-23' bmse000312 5 5 1 1.5162 1 1 1 H19 'ambiguity 18-20,21-23' bmse000312 5 5 2 29.2323 1 1 1 C2 'ambiguity 12,13' bmse000312 5 stop_ save_