data_bmse000201 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000201 _Entry.Title kanamycin _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name kanamycin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000201 2 Ian Lewis ? ? bmse000201 3 Francisca Jofre ? ? bmse000201 4 Benjamin Preyre ? ? bmse000201 5 Mark Anderson E. ? bmse000201 6 Catherine Bougault ? ? bmse000201 7 John Markley L. ? bmse000201 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 bmse000201 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000201 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 18 bmse000201 "1H chemical shifts" 21 bmse000201 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-15 2006-04-15 original BMRB "Original spectra from MMC" bmse000201 2 2007-02-13 2007-02-12 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000201 3 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000201 4 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000201 5 2007-10-25 2007-10-25 update Author "Transitions and assignments provided by Francisca Jofre" bmse000201 6 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000201 7 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000201 8 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000201 9 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000201 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000201 11 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000201 12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000201 13 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000201 14 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000201 15 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000201 16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000201 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000201 18 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000201 19 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000201 20 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677732 to database loop" bmse000201 21 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000201 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000201 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000201 1 2 T. Barrett T. ? ? bmse000201 1 3 D. Benson D. A. ? bmse000201 1 4 S. Bryant S. H. ? bmse000201 1 5 K. Canese K. ? ? bmse000201 1 6 V. Chetvenin V. ? ? bmse000201 1 7 D. Church D. M. ? bmse000201 1 8 M. DiCuccio M. ? ? bmse000201 1 9 R. Edgar R. ? ? bmse000201 1 10 S. Federhen S. ? ? bmse000201 1 11 L. Geer L. Y. ? bmse000201 1 12 W. Helmberg W. ? ? bmse000201 1 13 Y. Kapustin Y. ? ? bmse000201 1 14 D. Kenton D. L. ? bmse000201 1 15 O. Khovayko O. ? ? bmse000201 1 16 D. Lipman D. J. ? bmse000201 1 17 T. Madden T. L. ? bmse000201 1 18 D. Maglott D. R. ? bmse000201 1 19 J. Ostell J. ? ? bmse000201 1 20 K. Pruitt K. D. ? bmse000201 1 21 G. Schuler G. D. ? bmse000201 1 22 L. Schriml L. M. ? bmse000201 1 23 E. Sequeira E. ? ? bmse000201 1 24 S. Sherry S. T. ? bmse000201 1 25 K. Sirotkin K. ? ? bmse000201 1 26 A. Souvorov A. ? ? bmse000201 1 27 G. Starchenko G. ? ? bmse000201 1 28 T. Suzek T. O. ? bmse000201 1 29 R. Tatusov R. ? ? bmse000201 1 30 T. Tatusova T. A. ? bmse000201 1 31 L. Bagner L. ? ? bmse000201 1 32 E. Yaschenko E. ? ? bmse000201 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000201 _Assembly.ID 1 _Assembly.Name Kanamycin _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 kanamycin 1 $kanamycin yes native no no . . . bmse000201 1 stop_ save_ save_kanamycin _Entity.Sf_category entity _Entity.Sf_framecode kanamycin _Entity.Entry_ID bmse000201 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Kanamycin _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 bmse000201 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000201 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $kanamycin . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000201 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000201 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $kanamycin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000201 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000201 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Kanamycin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H36 N4 O11' _Chem_comp.Formula_weight 484.4986400000 _Chem_comp.Formula_mono_iso_wt_nat 484.23805802 _Chem_comp.Formula_mono_iso_wt_13C 502.2984451 _Chem_comp.Formula_mono_iso_wt_15N 488.226197592 _Chem_comp.Formula_mono_iso_wt_13C_15N 506.2865846727 _Chem_comp.Image_file_name standards/kanamycin/lit/4946.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/kanamycin/lit/4946.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Kanamycin A" synonym bmse000201 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 ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-oxane-3,4,5-triol ; IUPAC bmse000201 1 ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000201 1 ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000201 1 ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000201 1 ; (2R,3R,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-oxane-3,4,5-triol ; IUPAC_SYSTEMATIC bmse000201 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric ; C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)N)O)N ; bmse000201 1 canonical C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N bmse000201 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 7.0420 1.2785 bmse000201 1 C2 C ? ? ? ? 6.1760 0.7785 bmse000201 1 O3 O ? ? ? ? 7.0420 2.2785 bmse000201 1 C4 C ? ? ? ? 7.9080 0.7785 bmse000201 1 C5 C ? ? ? ? 6.1760 -0.2215 bmse000201 1 O6 O ? ? ? ? 5.3100 1.2785 bmse000201 1 C7 C ? ? ? ? 6.1760 2.7785 bmse000201 1 C8 C ? ? ? ? 7.9080 -0.2215 bmse000201 1 N9 N ? ? ? ? 8.7741 1.2785 bmse000201 1 O10 O ? ? ? ? 5.3100 -0.7215 bmse000201 1 C11 C ? ? ? ? 7.0420 -0.7215 bmse000201 1 O12 O ? ? ? ? 5.3100 2.2785 bmse000201 1 C13 C ? ? ? ? 6.1760 3.7785 bmse000201 1 C14 C ? ? ? ? 4.8101 -1.5875 bmse000201 1 N15 N ? ? ? ? 7.5421 -1.5874 bmse000201 1 C16 C ? ? ? ? 4.4439 2.7785 bmse000201 1 C17 C ? ? ? ? 5.3100 4.2785 bmse000201 1 O18 O ? ? ? ? 7.0420 4.2785 bmse000201 1 O19 O ? ? ? ? 5.3100 -2.4535 bmse000201 1 C20 C ? ? ? ? 3.8100 -1.5875 bmse000201 1 C21 C ? ? ? ? 4.4439 3.7785 bmse000201 1 C22 C ? ? ? ? 3.5779 2.2785 bmse000201 1 N23 N ? ? ? ? 5.3100 5.2785 bmse000201 1 C24 C ? ? ? ? 4.8100 -3.3195 bmse000201 1 C25 C ? ? ? ? 3.3100 -2.4536 bmse000201 1 O26 O ? ? ? ? 3.3100 -0.7214 bmse000201 1 O27 O ? ? ? ? 3.5779 4.2785 bmse000201 1 O28 O ? ? ? ? 2.7119 2.7785 bmse000201 1 C29 C ? ? ? ? 3.8101 -3.3196 bmse000201 1 C30 C ? ? ? ? 5.3100 -4.1856 bmse000201 1 O31 O ? ? ? ? 2.3100 -2.4536 bmse000201 1 O32 O ? ? ? ? 3.3101 -4.1856 bmse000201 1 N33 N ? ? ? ? 4.8100 -5.0516 bmse000201 1 H34 H ? ? ? ? 7.5790 1.5885 bmse000201 1 H35 H ? ? ? ? 5.6391 0.4685 bmse000201 1 H36 H ? ? ? ? 8.4450 0.4685 bmse000201 1 H37 H ? ? ? ? 6.1760 -0.8415 bmse000201 1 H38 H ? ? ? ? 4.7730 0.9685 bmse000201 1 H39 H ? ? ? ? 6.7129 3.0885 bmse000201 1 H40 H ? ? ? ? 8.1201 -0.8041 bmse000201 1 H41 H ? ? ? ? 8.5186 -0.1138 bmse000201 1 H42 H ? ? ? ? 9.3110 0.9685 bmse000201 1 H43 H ? ? ? ? 8.7741 1.8985 bmse000201 1 H44 H ? ? ? ? 6.6036 -1.1599 bmse000201 1 H45 H ? ? ? ? 6.7129 3.4685 bmse000201 1 H46 H ? ? ? ? 4.5000 -1.0506 bmse000201 1 H47 H ? ? ? ? 8.1620 -1.5875 bmse000201 1 H48 H ? ? ? ? 7.2321 -2.1244 bmse000201 1 H49 H ? ? ? ? 4.4439 2.1585 bmse000201 1 H50 H ? ? ? ? 5.8469 4.5885 bmse000201 1 H51 H ? ? ? ? 7.0420 4.8985 bmse000201 1 H52 H ? ? ? ? 3.1900 -1.5875 bmse000201 1 H53 H ? ? ? ? 3.9070 3.4685 bmse000201 1 H54 H ? ? ? ? 3.1794 1.8036 bmse000201 1 H55 H ? ? ? ? 3.9765 1.8036 bmse000201 1 H56 H ? ? ? ? 4.7730 5.5885 bmse000201 1 H57 H ? ? ? ? 5.8469 5.5885 bmse000201 1 H58 H ? ? ? ? 5.4300 -3.3195 bmse000201 1 H59 H ? ? ? ? 3.0000 -2.9905 bmse000201 1 H60 H ? ? ? ? 2.6900 -0.7214 bmse000201 1 H61 H ? ? ? ? 3.5779 4.8985 bmse000201 1 H62 H ? ? ? ? 2.1750 2.4685 bmse000201 1 H63 H ? ? ? ? 4.1201 -3.8565 bmse000201 1 H64 H ? ? ? ? 5.7849 -4.5841 bmse000201 1 H65 H ? ? ? ? 5.7849 -3.7870 bmse000201 1 H66 H ? ? ? ? 2.0000 -2.9905 bmse000201 1 H67 H ? ? ? ? 2.6900 -4.1856 bmse000201 1 H68 H ? ? ? ? 5.1200 -5.5885 bmse000201 1 H69 H ? ? ? ? 4.1900 -5.0516 bmse000201 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000201 1 C2 C2 BMRB bmse000201 1 O3 O3 BMRB bmse000201 1 C4 C4 BMRB bmse000201 1 C5 C5 BMRB bmse000201 1 O6 O6 BMRB bmse000201 1 C7 C7 BMRB bmse000201 1 C8 C8 BMRB bmse000201 1 N9 N9 BMRB bmse000201 1 O10 O10 BMRB bmse000201 1 C11 C11 BMRB bmse000201 1 O12 O12 BMRB bmse000201 1 C13 C13 BMRB bmse000201 1 C14 C14 BMRB bmse000201 1 N15 N15 BMRB bmse000201 1 C16 C16 BMRB bmse000201 1 C17 C17 BMRB bmse000201 1 O18 O18 BMRB bmse000201 1 O19 O19 BMRB bmse000201 1 C20 C20 BMRB bmse000201 1 C21 C21 BMRB bmse000201 1 C22 C22 BMRB bmse000201 1 N23 N23 BMRB bmse000201 1 C24 C24 BMRB bmse000201 1 C25 C25 BMRB bmse000201 1 O26 O26 BMRB bmse000201 1 O27 O27 BMRB bmse000201 1 O28 O28 BMRB bmse000201 1 C29 C29 BMRB bmse000201 1 C30 C30 BMRB bmse000201 1 O31 O31 BMRB bmse000201 1 O32 O32 BMRB bmse000201 1 N33 N33 BMRB bmse000201 1 H34 H34 BMRB bmse000201 1 H35 H35 BMRB bmse000201 1 H36 H36 BMRB bmse000201 1 H37 H37 BMRB bmse000201 1 H38 H38 BMRB bmse000201 1 H39 H39 BMRB bmse000201 1 H40 H40 BMRB bmse000201 1 H41 H41 BMRB bmse000201 1 H42 H42 BMRB bmse000201 1 H43 H43 BMRB bmse000201 1 H44 H44 BMRB bmse000201 1 H45 H45 BMRB bmse000201 1 H46 H46 BMRB bmse000201 1 H47 H47 BMRB bmse000201 1 H48 H48 BMRB bmse000201 1 H49 H49 BMRB bmse000201 1 H50 H50 BMRB bmse000201 1 H51 H51 BMRB bmse000201 1 H52 H52 BMRB bmse000201 1 H53 H53 BMRB bmse000201 1 H54 H54 BMRB bmse000201 1 H55 H55 BMRB bmse000201 1 H56 H56 BMRB bmse000201 1 H57 H57 BMRB bmse000201 1 H58 H58 BMRB bmse000201 1 H59 H59 BMRB bmse000201 1 H60 H60 BMRB bmse000201 1 H61 H61 BMRB bmse000201 1 H62 H62 BMRB bmse000201 1 H63 H63 BMRB bmse000201 1 H64 H64 BMRB bmse000201 1 H65 H65 BMRB bmse000201 1 H66 H66 BMRB bmse000201 1 H67 H67 BMRB bmse000201 1 H68 H68 BMRB bmse000201 1 H69 H69 BMRB bmse000201 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C2 ? bmse000201 1 2 covalent SING C1 O3 ? bmse000201 1 3 covalent SING C1 C4 ? bmse000201 1 4 covalent SING C1 H34 ? bmse000201 1 5 covalent SING C2 C5 ? bmse000201 1 6 covalent SING C2 O6 ? bmse000201 1 7 covalent SING C2 H35 ? bmse000201 1 8 covalent SING O3 C7 ? bmse000201 1 9 covalent SING C4 C8 ? bmse000201 1 10 covalent SING C4 N9 ? bmse000201 1 11 covalent SING C4 H36 ? bmse000201 1 12 covalent SING C5 O10 ? bmse000201 1 13 covalent SING C5 C11 ? bmse000201 1 14 covalent SING C5 H37 ? bmse000201 1 15 covalent SING O6 H38 ? bmse000201 1 16 covalent SING C7 O12 ? bmse000201 1 17 covalent SING C7 C13 ? bmse000201 1 18 covalent SING C7 H39 ? bmse000201 1 19 covalent SING C8 C11 ? bmse000201 1 20 covalent SING C8 H40 ? bmse000201 1 21 covalent SING C8 H41 ? bmse000201 1 22 covalent SING N9 H42 ? bmse000201 1 23 covalent SING N9 H43 ? bmse000201 1 24 covalent SING O10 C14 ? bmse000201 1 25 covalent SING C11 N15 ? bmse000201 1 26 covalent SING C11 H44 ? bmse000201 1 27 covalent SING O12 C16 ? bmse000201 1 28 covalent SING C13 C17 ? bmse000201 1 29 covalent SING C13 O18 ? bmse000201 1 30 covalent SING C13 H45 ? bmse000201 1 31 covalent SING C14 O19 ? bmse000201 1 32 covalent SING C14 C20 ? bmse000201 1 33 covalent SING C14 H46 ? bmse000201 1 34 covalent SING N15 H47 ? bmse000201 1 35 covalent SING N15 H48 ? bmse000201 1 36 covalent SING C16 C21 ? bmse000201 1 37 covalent SING C16 C22 ? bmse000201 1 38 covalent SING C16 H49 ? bmse000201 1 39 covalent SING C17 C21 ? bmse000201 1 40 covalent SING C17 N23 ? bmse000201 1 41 covalent SING C17 H50 ? bmse000201 1 42 covalent SING O18 H51 ? bmse000201 1 43 covalent SING O19 C24 ? bmse000201 1 44 covalent SING C20 C25 ? bmse000201 1 45 covalent SING C20 O26 ? bmse000201 1 46 covalent SING C20 H52 ? bmse000201 1 47 covalent SING C21 O27 ? bmse000201 1 48 covalent SING C21 H53 ? bmse000201 1 49 covalent SING C22 O28 ? bmse000201 1 50 covalent SING C22 H54 ? bmse000201 1 51 covalent SING C22 H55 ? bmse000201 1 52 covalent SING N23 H56 ? bmse000201 1 53 covalent SING N23 H57 ? bmse000201 1 54 covalent SING C24 C29 ? bmse000201 1 55 covalent SING C24 C30 ? bmse000201 1 56 covalent SING C24 H58 ? bmse000201 1 57 covalent SING C25 C29 ? bmse000201 1 58 covalent SING C25 O31 ? bmse000201 1 59 covalent SING C25 H59 ? bmse000201 1 60 covalent SING O26 H60 ? bmse000201 1 61 covalent SING O27 H61 ? bmse000201 1 62 covalent SING O28 H62 ? bmse000201 1 63 covalent SING C29 O32 ? bmse000201 1 64 covalent SING C29 H63 ? bmse000201 1 65 covalent SING C30 N33 ? bmse000201 1 66 covalent SING C30 H64 ? bmse000201 1 67 covalent SING C30 H65 ? bmse000201 1 68 covalent SING O31 H66 ? bmse000201 1 69 covalent SING O32 H67 ? bmse000201 1 70 covalent SING N33 H68 ? bmse000201 1 71 covalent SING N33 H69 ? bmse000201 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677732 sid ? Kanamycin ? "matching entry" ? bmse000201 1 no PubChem 4946 sid ? Kanamycin ? "matching entry" ? bmse000201 1 no PubChem 439581 cid ? Kanamycin ? "matching entry" ? bmse000201 1 no KEGG C01822 "compound ID" ? Kanamycin ? "matching entry" ? bmse000201 1 no "CAS Registry" 59-01-8 "registry number" ? Kanamycin ? "matching entry" ? bmse000201 1 no CHEBI 17630 ? ? Kanamycin ? "matching entry" ? bmse000201 1 no PDB KAN "Chemical Component" ? Kanamycin ? "matching entry" ? bmse000201 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 bmse000201 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000201 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "Kanamycin A" "natural abundance" 1 $kanamycin ? Solute 100 ? ? mM ? Sigma Kanamycin 112K1072 bmse000201 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000201 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000201 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000201 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000201 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000201 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000201 1 temperature 298 ? K bmse000201 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000201 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000201 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000201 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000201 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000201 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000201 2 Processing bmse000201 2 "Data analysis" bmse000201 2 "Peak picking" bmse000201 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000201 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000201 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000201 3 "Peak picking" bmse000201 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000201 _Software.ID 4 _Software.Name Mestrec _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Mestrelab Research" ? ? bmse000201 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000201 4 processing bmse000201 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID bmse000201 _Software.ID 5 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000201 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000201 5 "Peak picking" bmse000201 5 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000201 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000201 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000201 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000201 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000201 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000201 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000201 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000201 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/kanamycin/nmr/bmse000201/1H/* "Time-domain (raw spectral data)" ? bmse000201 1 1 standards/kanamycin/nmr/bmse000201/peak_lists/1H.list "Peak lists" ? bmse000201 1 1 standards/kanamycin/nmr/bmse000201/spectra_png/1H.png "Spectral image" ? bmse000201 1 2 standards/kanamycin/nmr/bmse000201/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000201 1 2 standards/kanamycin/nmr/bmse000201/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000201 1 3 standards/kanamycin/nmr/bmse000201/13C/* "Time-domain (raw spectral data)" ? bmse000201 1 3 standards/kanamycin/nmr/bmse000201/peak_lists/13C.list "Peak lists" ? bmse000201 1 3 standards/kanamycin/nmr/bmse000201/spectra_png/13C.png "Spectral image" ? bmse000201 1 4 standards/kanamycin/nmr/bmse000201/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000201 1 4 standards/kanamycin/nmr/bmse000201/peak_lists/DEPT_90.list "Peak lists" ? bmse000201 1 4 standards/kanamycin/nmr/bmse000201/spectra_png/DEPT_90.png "Spectral image" ? bmse000201 1 5 standards/kanamycin/nmr/bmse000201/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000201 1 5 standards/kanamycin/nmr/bmse000201/peak_lists/DEPT_135.list "Peak lists" ? bmse000201 1 5 standards/kanamycin/nmr/bmse000201/spectra_png/DEPT_135.png "Spectral image" ? bmse000201 1 6 standards/kanamycin/nmr/bmse000201/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000201 1 6 standards/kanamycin/nmr/bmse000201/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000201 1 6 standards/kanamycin/nmr/bmse000201/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000201 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000201 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000201 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000201 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000201 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000201 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000201 1 3 "1D 13C" 1 $sample_1 bmse000201 1 4 "1D DEPT90" 1 $sample_1 bmse000201 1 5 "1D DEPT135" 1 $sample_1 bmse000201 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000201 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_4 ? ? bmse000201 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.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 87.47 0.01 ? 4 ? ? ? C1 ? bmse000201 1 2 1 1 1 C2 C 13 76.15 0.01 ? 1 ? ? ? C2 ? bmse000201 1 3 1 1 1 C4 C 13 50.886 0.01 ? 4 ? ? ? C4 ? bmse000201 1 4 1 1 1 C5 C 13 82.376 0.01 ? 4 ? ? ? C5 ? bmse000201 1 5 1 1 1 C7 C 13 103.106 0.01 ? 1 ? ? ? C7 ? bmse000201 1 6 1 1 1 C8 C 13 32.427 0.01 ? 1 ? ? ? C8 ? bmse000201 1 7 1 1 1 C11 C 13 52.838 0.01 ? 4 ? ? ? C11 ? bmse000201 1 8 1 1 1 C13 C 13 75.297 0.01 ? 1 ? ? ? C13 ? bmse000201 1 9 1 1 1 C14 C 13 99.391 0.01 ? 1 ? ? ? C14 ? bmse000201 1 10 1 1 1 C16 C 13 71.237 0.01 ? 1 ? ? ? C16 ? bmse000201 1 11 1 1 1 C17 C 13 68.491 0.01 ? 1 ? ? ? C17 ? bmse000201 1 12 1 1 1 C20 C 13 73.736 0.01 ? 1 ? ? ? C20 ? bmse000201 1 13 1 1 1 C21 C 13 57.712 0.01 ? 1 ? ? ? C21 ? bmse000201 1 14 1 1 1 C22 C 13 62.596 0.01 ? 1 ? ? ? C22 ? bmse000201 1 15 1 1 1 C24 C 13 71.349 0.01 ? 1 ? ? ? C24 ? bmse000201 1 16 1 1 1 C25 C 13 74.826 0.01 ? 1 ? ? ? C25 ? bmse000201 1 17 1 1 1 C29 C 13 73.843 0.01 ? 1 ? ? ? C29 ? bmse000201 1 18 1 1 1 C30 C 13 43.202 0.01 ? 1 ? ? ? C30 ? bmse000201 1 19 1 1 1 H34 H 1 3.702 0.01 ? 4 ? ? ? H34 ? bmse000201 1 20 1 1 1 H35 H 1 3.895 0.01 ? 1 ? ? ? H35 ? bmse000201 1 21 1 1 1 H36 H 1 3.765 0.01 ? 4 ? ? ? H36 ? bmse000201 1 22 1 1 1 H37 H 1 3.787 0.01 ? 4 ? ? ? H37 ? bmse000201 1 23 1 1 1 H39 H 1 5.146 0.005 ? 1 ? ? ? H39 ? bmse000201 1 24 1 1 1 H40 H 1 2.393 0.005 ? 2 ? ? ? H40 ? bmse000201 1 25 1 1 1 H41 H 1 1.798 0.005 ? 2 ? ? ? H41 ? bmse000201 1 26 1 1 1 H44 H 1 3.431 0.01 ? 4 ? ? ? H44 ? bmse000201 1 27 1 1 1 H45 H 1 3.954 0.01 ? 1 ? ? ? H45 ? bmse000201 1 28 1 1 1 H46 H 1 5.609 0.005 ? 1 ? ? ? H46 ? bmse000201 1 29 1 1 1 H49 H 1 3.929 0.01 ? 1 ? ? ? H49 ? bmse000201 1 30 1 1 1 H50 H 1 3.686 0.01 ? 1 ? ? ? H50 ? bmse000201 1 31 1 1 1 H52 H 1 3.660 0.01 ? 1 ? ? ? H52 ? bmse000201 1 32 1 1 1 H53 H 1 3.46 0.01 ? 1 ? ? ? H53 ? bmse000201 1 33 1 1 1 H54 H 1 3.810 0.01 ? 2 ? ? ? H54 ? bmse000201 1 34 1 1 1 H55 H 1 3.810 0.01 ? 2 ? ? ? H55 ? bmse000201 1 35 1 1 1 H58 H 1 4.012 0.005 ? 1 ? ? ? H58 ? bmse000201 1 36 1 1 1 H59 H 1 3.780 0.01 ? 1 ? ? ? H59 ? bmse000201 1 37 1 1 1 H63 H 1 3.365 0.01 ? 4 ? ? ? H63 ? bmse000201 1 38 1 1 1 H64 H 1 3.457 0.01 ? 1 ? ? ? H64 ? bmse000201 1 39 1 1 1 H65 H 1 3.155 0.005 ? 1 ? ? ? H65 ? bmse000201 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000201 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000201 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000201 1 2 $software_5 ? ? bmse000201 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000201 1 2 ? ? bmse000201 1 3 ? ? bmse000201 1 4 ? ? bmse000201 1 5 ? ? bmse000201 1 6 ? ? bmse000201 1 7 ? ? bmse000201 1 8 ? ? bmse000201 1 9 ? ? bmse000201 1 10 ? ? bmse000201 1 11 ? sd bmse000201 1 12 ? ? bmse000201 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.579 ? s bmse000201 1 2 1 5.115 ? s bmse000201 1 3 1 3.982 ? t bmse000201 1 4 1 3.9 ? m bmse000201 1 5 1 3.866 ? d bmse000201 1 6 1 3.78 ? m bmse000201 1 7 1 3.656 ? m bmse000201 1 8 1 3.427 ? t bmse000201 1 9 1 3.335 ? t bmse000201 1 10 1 3.122 ? q bmse000201 1 11 1 2.36 ? ? bmse000201 1 12 1 1.765 ? q bmse000201 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 5.579 ? ? ? 1 1 1 H49 ? bmse000201 1 1 1 ? ? 5.579 ? ? ? 1 1 1 H46 ? bmse000201 1 2 1 ? ? 5.115 ? ? ? 1 1 1 H49 ? bmse000201 1 2 1 ? ? 5.115 ? ? ? 1 1 1 H46 ? bmse000201 1 8 1 ? ? 3.427 ? ? ? 1 1 1 H64 ? bmse000201 1 8 1 ? ? 3.427 ? ? ? 1 1 1 H65 ? bmse000201 1 10 1 ? ? 3.122 ? ? ? 1 1 1 H64 ? bmse000201 1 10 1 ? ? 3.122 ? ? ? 1 1 1 H65 ? bmse000201 1 11 1 ? ? 2.36 ? ? ? 1 1 1 H40 ? bmse000201 1 11 1 ? ? 2.36 ? ? ? 1 1 1 H41 ? bmse000201 1 12 1 ? ? 1.765 ? ? ? 1 1 1 H40 ? bmse000201 1 12 1 ? ? 1.765 ? ? ? 1 1 1 H41 ? bmse000201 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000201 1 2 ? ? bmse000201 1 3 ? ? bmse000201 1 4 ? ? bmse000201 1 5 ? ? bmse000201 1 6 ? ? bmse000201 1 7 ? ? bmse000201 1 8 ? ? bmse000201 1 9 ? ? bmse000201 1 10 ? ? bmse000201 1 11 ? ? bmse000201 1 12 ? ? bmse000201 1 13 ? ? bmse000201 1 14 ? ? bmse000201 1 15 ? ? bmse000201 1 16 ? ? bmse000201 1 17 ? ? bmse000201 1 18 ? ? bmse000201 1 19 ? ? bmse000201 1 20 ? ? bmse000201 1 21 ? ? bmse000201 1 22 ? ? bmse000201 1 23 ? ? bmse000201 1 24 ? ? bmse000201 1 25 ? ? bmse000201 1 26 ? ? bmse000201 1 27 ? ? bmse000201 1 28 ? ? bmse000201 1 29 ? ? bmse000201 1 30 ? ? bmse000201 1 31 ? ? bmse000201 1 32 ? ? bmse000201 1 33 ? ? bmse000201 1 34 ? ? bmse000201 1 35 ? ? bmse000201 1 36 ? ? bmse000201 1 37 ? ? bmse000201 1 38 ? ? bmse000201 1 39 ? ? bmse000201 1 40 ? ? bmse000201 1 41 ? ? bmse000201 1 42 ? ? bmse000201 1 43 ? ? bmse000201 1 44 ? ? bmse000201 1 45 ? ? bmse000201 1 46 ? ? bmse000201 1 47 ? ? bmse000201 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.388 ? Height bmse000201 1 2 1.411 ? Height bmse000201 1 3 1.343 ? Height bmse000201 1 4 1.349 ? Height bmse000201 1 5 0.467 ? Height bmse000201 1 6 0.491 ? Height bmse000201 1 7 0.768 ? Height bmse000201 1 8 0.547 ? Height bmse000201 1 9 0.511 ? Height bmse000201 1 10 0.714 ? Height bmse000201 1 11 1.439 ? Height bmse000201 1 12 1.147 ? Height bmse000201 1 13 0.923 ? Height bmse000201 1 14 0.929 ? Height bmse000201 1 15 0.620 ? Height bmse000201 1 16 1.241 ? Height bmse000201 1 17 1.236 ? Height bmse000201 1 18 2.951 ? Height bmse000201 1 19 1.767 ? Height bmse000201 1 20 1.547 ? Height bmse000201 1 21 1.227 ? Height bmse000201 1 22 0.742 ? Height bmse000201 1 23 1.023 ? Height bmse000201 1 24 1.146 ? Height bmse000201 1 25 1.618 ? Height bmse000201 1 26 1.247 ? Height bmse000201 1 27 1.527 ? Height bmse000201 1 28 0.805 ? Height bmse000201 1 29 0.791 ? Height bmse000201 1 30 0.999 ? Height bmse000201 1 31 2.027 ? Height bmse000201 1 32 1.745 ? Height bmse000201 1 33 1.154 ? Height bmse000201 1 34 1.835 ? Height bmse000201 1 35 1.010 ? Height bmse000201 1 36 0.756 ? Height bmse000201 1 37 0.763 ? Height bmse000201 1 38 0.669 ? Height bmse000201 1 39 0.607 ? Height bmse000201 1 40 0.569 ? Height bmse000201 1 41 0.447 ? Height bmse000201 1 42 0.479 ? Height bmse000201 1 43 0.596 ? Height bmse000201 1 44 0.328 ? Height bmse000201 1 45 0.717 ? Height bmse000201 1 46 0.680 ? Height bmse000201 1 47 0.284 ? Height bmse000201 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.584 ? bmse000201 1 2 1 5.574 ? bmse000201 1 3 1 5.119 ? bmse000201 1 4 1 5.110 ? bmse000201 1 5 1 4.008 ? bmse000201 1 6 1 4.001 ? bmse000201 1 7 1 3.982 ? bmse000201 1 8 1 3.963 ? bmse000201 1 9 1 3.955 ? bmse000201 1 10 1 3.924 ? bmse000201 1 11 1 3.898 ? bmse000201 1 12 1 3.891 ? bmse000201 1 13 1 3.871 ? bmse000201 1 14 1 3.862 ? bmse000201 1 15 1 3.853 ? bmse000201 1 16 1 3.830 ? bmse000201 1 17 1 3.808 ? bmse000201 1 18 1 3.779 ? bmse000201 1 19 1 3.757 ? bmse000201 1 20 1 3.750 ? bmse000201 1 21 1 3.734 ? bmse000201 1 22 1 3.696 ? bmse000201 1 23 1 3.681 ? bmse000201 1 24 1 3.672 ? bmse000201 1 25 1 3.656 ? bmse000201 1 26 1 3.637 ? bmse000201 1 27 1 3.629 ? bmse000201 1 28 1 3.613 ? bmse000201 1 29 1 3.603 ? bmse000201 1 30 1 3.452 ? bmse000201 1 31 1 3.426 ? bmse000201 1 32 1 3.400 ? bmse000201 1 33 1 3.358 ? bmse000201 1 34 1 3.334 ? bmse000201 1 35 1 3.311 ? bmse000201 1 36 1 3.152 ? bmse000201 1 37 1 3.131 ? bmse000201 1 38 1 3.119 ? bmse000201 1 39 1 3.097 ? bmse000201 1 40 1 2.378 ? bmse000201 1 41 1 2.368 ? bmse000201 1 42 1 2.356 ? bmse000201 1 43 1 2.347 ? bmse000201 1 44 1 1.814 ? bmse000201 1 45 1 1.783 ? bmse000201 1 46 1 1.751 ? bmse000201 1 47 1 1.720 ? bmse000201 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 bmse000201 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 25062.656641604 ? ? bmse000201 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000201 2 2 $software_5 ? ? bmse000201 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000201 2 2 ? ? bmse000201 2 3 ? ? bmse000201 2 4 ? ? bmse000201 2 5 ? ? bmse000201 2 6 ? ? bmse000201 2 7 ? ? bmse000201 2 8 ? ? bmse000201 2 9 ? ? bmse000201 2 10 ? ? bmse000201 2 11 ? ? bmse000201 2 12 ? ? bmse000201 2 13 ? ? bmse000201 2 14 ? ? bmse000201 2 15 ? ? bmse000201 2 16 ? ? bmse000201 2 17 ? ? bmse000201 2 18 ? ? bmse000201 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 103.058 ? s bmse000201 2 2 1 99.341 ? ? bmse000201 2 3 1 87.425 ? ? bmse000201 2 4 1 82.324 ? ? bmse000201 2 5 1 76.102 ? ? bmse000201 2 6 1 75.246 ? ? bmse000201 2 7 1 74.775 ? ? bmse000201 2 8 1 73.791 ? ? bmse000201 2 9 1 73.684 ? ? bmse000201 2 10 1 71.293 ? ? bmse000201 2 11 1 71.187 ? ? bmse000201 2 12 1 68.439 ? ? bmse000201 2 13 1 62.547 ? ? bmse000201 2 14 1 57.659 ? ? bmse000201 2 15 1 52.783 ? ? bmse000201 2 16 1 50.833 ? ? bmse000201 2 17 1 43.147 ? ? bmse000201 2 18 1 32.368 ? ? bmse000201 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 103.058 ? ? ? 1 1 1 C7 ? bmse000201 2 1 1 ? ? 103.058 ? ? ? 1 1 1 C14 ? bmse000201 2 2 1 ? ? 99.341 ? ? ? 1 1 1 C7 ? bmse000201 2 2 1 ? ? 99.341 ? ? ? 1 1 1 C14 ? bmse000201 2 13 1 ? ? 62.547 ? ? ? 1 1 1 C22 ? bmse000201 2 17 1 ? ? 43.147 ? ? ? 1 1 1 C30 ? bmse000201 2 18 1 ? ? 32.368 ? ? ? 1 1 1 C8 ? bmse000201 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000201 2 2 ? ? bmse000201 2 3 ? ? bmse000201 2 4 ? ? bmse000201 2 5 ? ? bmse000201 2 6 ? ? bmse000201 2 7 ? ? bmse000201 2 8 ? ? bmse000201 2 9 ? ? bmse000201 2 10 ? ? bmse000201 2 11 ? ? bmse000201 2 12 ? ? bmse000201 2 13 ? ? bmse000201 2 14 ? ? bmse000201 2 15 ? ? bmse000201 2 16 ? ? bmse000201 2 17 ? ? bmse000201 2 18 ? ? bmse000201 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 48.669 ? Height bmse000201 2 2 78.755 ? Height bmse000201 2 3 85.046 ? Height bmse000201 2 4 88.001 ? Height bmse000201 2 5 82.518 ? Height bmse000201 2 6 68.625 ? Height bmse000201 2 7 90.755 ? Height bmse000201 2 8 87.492 ? Height bmse000201 2 9 96.979 ? Height bmse000201 2 10 94.718 ? Height bmse000201 2 11 97.714 ? Height bmse000201 2 12 90.597 ? Height bmse000201 2 13 88.793 ? Height bmse000201 2 14 88.485 ? Height bmse000201 2 15 80.289 ? Height bmse000201 2 16 82.674 ? Height bmse000201 2 17 90.610 ? Height bmse000201 2 18 90.798 ? Height bmse000201 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 212.371 ? bmse000201 2 2 1 201.603 ? bmse000201 2 3 1 193.920 ? bmse000201 2 4 1 191.965 ? bmse000201 2 5 1 187.094 ? bmse000201 2 6 1 182.202 ? bmse000201 2 7 1 176.315 ? bmse000201 2 8 1 173.570 ? bmse000201 2 9 1 173.456 ? bmse000201 2 10 1 171.072 ? bmse000201 2 11 1 170.962 ? bmse000201 2 12 1 169.971 ? bmse000201 2 13 1 169.508 ? bmse000201 2 14 1 168.650 ? bmse000201 2 15 1 162.432 ? bmse000201 2 16 1 157.322 ? bmse000201 2 17 1 145.416 ? bmse000201 2 18 1 141.699 ? bmse000201 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 bmse000201 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000201 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000201 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000201 3 2 ? ? bmse000201 3 3 ? ? bmse000201 3 4 ? ? bmse000201 3 5 ? ? bmse000201 3 6 ? ? bmse000201 3 7 ? ? bmse000201 3 8 ? ? bmse000201 3 9 ? ? bmse000201 3 10 ? ? bmse000201 3 11 ? ? bmse000201 3 12 ? ? bmse000201 3 13 ? ? bmse000201 3 14 ? ? bmse000201 3 15 ? ? bmse000201 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 103.059 ? s bmse000201 3 2 1 99.342 ? ? bmse000201 3 3 1 87.424 ? ? bmse000201 3 4 1 82.327 ? ? bmse000201 3 5 1 76.104 ? ? bmse000201 3 6 1 75.247 ? ? bmse000201 3 7 1 74.78 ? ? bmse000201 3 8 1 73.785 ? ? bmse000201 3 9 1 73.687 ? ? bmse000201 3 10 1 71.3 ? ? bmse000201 3 11 1 71.186 ? ? bmse000201 3 12 1 68.436 ? ? bmse000201 3 13 1 57.658 ? ? bmse000201 3 14 1 52.787 ? ? bmse000201 3 15 1 50.836 ? ? bmse000201 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 103.059 ? ? ? 1 1 1 C7 ? bmse000201 3 1 1 ? ? 103.059 ? ? ? 1 1 1 C4 ? bmse000201 3 2 1 ? ? 99.342 ? ? ? 1 1 1 C7 ? bmse000201 3 2 1 ? ? 99.342 ? ? ? 1 1 1 C4 ? bmse000201 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 bmse000201 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000201 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000201 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000201 4 2 ? ? bmse000201 4 3 ? ? bmse000201 4 4 ? ? bmse000201 4 5 ? ? bmse000201 4 6 ? ? bmse000201 4 7 ? ? bmse000201 4 8 ? ? bmse000201 4 9 ? ? bmse000201 4 10 ? ? bmse000201 4 11 ? ? bmse000201 4 12 ? ? bmse000201 4 13 ? ? bmse000201 4 14 ? ? bmse000201 4 15 ? ? bmse000201 4 16 ? ? bmse000201 4 17 ? ? bmse000201 4 18 ? ? bmse000201 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 103.057 ? positive ? s bmse000201 4 2 1 99.342 ? positive ? ? bmse000201 4 3 1 87.426 ? positive ? ? bmse000201 4 4 1 82.327 ? positive ? ? bmse000201 4 5 1 76.104 ? positive ? ? bmse000201 4 6 1 75.244 ? positive ? ? bmse000201 4 7 1 74.777 ? positive ? ? bmse000201 4 8 1 73.794 ? positive ? ? bmse000201 4 9 1 73.686 ? positive ? ? bmse000201 4 10 1 71.299 ? positive ? ? bmse000201 4 11 1 71.186 ? positive ? ? bmse000201 4 12 1 68.442 ? positive ? ? bmse000201 4 13 1 62.551 ? negative ? ? bmse000201 4 14 1 57.655 ? positive ? ? bmse000201 4 15 1 52.787 ? positive ? ? bmse000201 4 16 1 50.833 ? positive ? ? bmse000201 4 17 1 43.151 ? negative ? ? bmse000201 4 18 1 32.373 ? negative ? ? bmse000201 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 103.057 ? ? ? 1 1 1 C7 ? bmse000201 4 1 1 ? ? 103.057 ? ? ? 1 1 1 C14 ? bmse000201 4 2 1 ? ? 99.342 ? ? ? 1 1 1 C7 ? bmse000201 4 2 1 ? ? 99.342 ? ? ? 1 1 1 C14 ? bmse000201 4 13 1 ? ? 62.551 ? ? ? 1 1 1 C22 ? bmse000201 4 17 1 ? ? 43.151 ? ? ? 1 1 1 C30 ? bmse000201 4 18 1 ? ? 32.373 ? ? ? 1 1 1 C8 ? bmse000201 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 bmse000201 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000201 5 2 C 13 "Full C" ? 8853.47498893316 ? ? bmse000201 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000201 5 3 $software_3 ? ? bmse000201 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? "1 bond" bmse000201 5 2 ? ? bmse000201 5 3 ? ? bmse000201 5 4 ? ? bmse000201 5 5 ? ? bmse000201 5 6 ? ? bmse000201 5 7 ? ? bmse000201 5 8 ? ? bmse000201 5 9 ? ? bmse000201 5 10 ? ? bmse000201 5 11 ? ? bmse000201 5 12 ? ? bmse000201 5 13 ? ? bmse000201 5 14 ? ? bmse000201 5 15 ? ? bmse000201 5 16 ? ? bmse000201 5 17 ? ? bmse000201 5 18 ? ? bmse000201 5 19 ? ? bmse000201 5 20 ? ? bmse000201 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.119 ? ? bmse000201 5 1 2 102.984 ? ? bmse000201 5 2 1 5.584 ? ? bmse000201 5 2 2 99.267 ? ? bmse000201 5 3 1 3.667 ? ? bmse000201 5 3 2 87.396 ? ? bmse000201 5 4 1 3.753 ? ? bmse000201 5 4 2 82.248 ? ? bmse000201 5 5 1 3.834 ? ? bmse000201 5 5 2 76.056 ? ? bmse000201 5 6 1 3.918 ? ? bmse000201 5 6 2 75.209 ? ? bmse000201 5 7 1 3.762 ? ? bmse000201 5 7 2 74.71 ? ? bmse000201 5 8 1 3.34 ? ? bmse000201 5 8 2 73.737 ? ? bmse000201 5 9 1 3.625 ? ? bmse000201 5 9 2 73.637 ? ? bmse000201 5 10 1 3.987 ? ? bmse000201 5 10 2 71.25 ? ? bmse000201 5 11 1 3.885 ? ? bmse000201 5 11 2 71.074 ? ? bmse000201 5 12 1 3.66 ? ? bmse000201 5 12 2 68.337 ? ? bmse000201 5 13 1 3.786 ? ? bmse000201 5 13 2 62.487 ? ? bmse000201 5 14 1 3.43 ? ? bmse000201 5 14 2 57.599 ? ? bmse000201 5 15 1 3.413 ? ? bmse000201 5 15 2 52.714 ? ? bmse000201 5 16 1 3.338 ? ? bmse000201 5 16 2 50.79 ? ? bmse000201 5 17 1 3.421 ? ? bmse000201 5 17 2 43.074 ? ? bmse000201 5 18 1 3.135 ? ? bmse000201 5 18 2 43.06 ? ? bmse000201 5 19 1 2.369 ? ? bmse000201 5 19 2 32.3 ? ? bmse000201 5 20 1 1.767 ? ? bmse000201 5 20 2 32.272 ? ? bmse000201 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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 ? ? 5.119 ? ? ? 1 1 1 H49 ? bmse000201 5 1 1 ? ? 5.119 ? ? ? 1 1 1 H46 ? bmse000201 5 1 2 ? ? 102.984 ? ? ? 1 1 1 C7 ? bmse000201 5 1 2 ? ? 102.984 ? ? ? 1 1 1 C14 ? bmse000201 5 2 1 ? ? 5.584 ? ? ? 1 1 1 H49 ? bmse000201 5 2 1 ? ? 5.584 ? ? ? 1 1 1 H46 ? bmse000201 5 2 2 ? ? 99.267 ? ? ? 1 1 1 C7 ? bmse000201 5 2 2 ? ? 99.267 ? ? ? 1 1 1 C14 ? bmse000201 5 13 2 ? ? 62.487 ? ? ? 1 1 1 C22 ? bmse000201 5 17 1 ? ? 3.421 ? ? ? 1 1 1 H64 ? bmse000201 5 17 1 ? ? 3.421 ? ? ? 1 1 1 H65 ? bmse000201 5 17 2 ? ? 43.074 ? ? ? 1 1 1 C30 ? bmse000201 5 18 1 ? ? 3.135 ? ? ? 1 1 1 H64 ? bmse000201 5 18 1 ? ? 3.135 ? ? ? 1 1 1 H65 ? bmse000201 5 18 2 ? ? 43.06 ? ? ? 1 1 1 C30 ? bmse000201 5 19 1 ? ? 2.369 ? ? ? 1 1 1 H40 ? bmse000201 5 19 1 ? ? 2.369 ? ? ? 1 1 1 H41 ? bmse000201 5 19 2 ? ? 32.3 ? ? ? 1 1 1 C8 ? bmse000201 5 20 1 ? ? 1.767 ? ? ? 1 1 1 H40 ? bmse000201 5 20 1 ? ? 1.767 ? ? ? 1 1 1 H41 ? bmse000201 5 20 2 ? ? 32.272 ? ? ? 1 1 1 C8 ? bmse000201 5 stop_ save_