data_bmse000201 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000201 _Entry.BMRB_internal_directory_name kanamycin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _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.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-15 2006-02-23 original BMRB 'Original spectra from MMC' bmse000201 2 . . 2007-02-13 2006-02-23 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000201 3 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000201 4 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000201 5 . . 2007-10-25 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000201 6 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000201 7 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000201 8 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000201 9 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000201 10 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000201 11 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000201 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000201 13 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000201 14 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000201 15 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000201 16 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000201 17 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000201 18 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000201 19 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000201 20 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 111677732 to database loop' bmse000201 21 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000201 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000201 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000201 stop_ save_ ############### # Citations # ############### 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 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. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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 kanamycin 1 $kanamycin yes native no no bmse000201 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_kanamycin _Entity.Sf_category entity _Entity.Sf_framecode kanamycin _Entity.Entry_ID bmse000201 _Entity.ID 1 _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_ #################### # 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 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.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 $kanamycin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000201 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 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $kanamycin 'chemical synthesis' bmse000201 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 bmse000201 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Kanamycin _Chem_comp.Type non-polymer _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.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 bmse000201.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000201.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 'Kanamycin A' synonym bmse000201 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/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 ; INCHI na na bmse000201 1 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 INCHI ALATIS 3.003 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.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 C15 C 7.0420 1.2785 1 bmse000201 1 C14 C 6.1760 0.7785 2 bmse000201 1 O32 O 7.0420 2.2785 3 bmse000201 1 C4 C 7.9080 0.7785 4 bmse000201 1 C16 C 6.1760 -0.2215 5 bmse000201 1 O29 O 5.3100 1.2785 6 bmse000201 1 C17 C 6.1760 2.7785 7 bmse000201 1 C1 C 7.9080 -0.2215 8 bmse000201 1 N20 N 8.7741 1.2785 9 bmse000201 1 O33 O 5.3100 -0.7215 10 bmse000201 1 C5 C 7.0420 -0.7215 11 bmse000201 1 O31 O 5.3100 2.2785 12 bmse000201 1 C11 C 6.1760 3.7785 13 bmse000201 1 C18 C 4.8101 -1.5875 14 bmse000201 1 N21 N 7.5421 -1.5874 15 bmse000201 1 C7 C 4.4439 2.7785 16 bmse000201 1 C8 C 5.3100 4.2785 17 bmse000201 1 O26 O 7.0420 4.2785 18 bmse000201 1 O30 O 5.3100 -2.4535 19 bmse000201 1 C13 C 3.8100 -1.5875 20 bmse000201 1 C9 C 4.4439 3.7785 21 bmse000201 1 C3 C 3.5779 2.2785 22 bmse000201 1 N22 N 5.3100 5.2785 23 bmse000201 1 C6 C 4.8100 -3.3195 24 bmse000201 1 C12 C 3.3100 -2.4536 25 bmse000201 1 O28 O 3.3100 -0.7214 26 bmse000201 1 O24 O 3.5779 4.2785 27 bmse000201 1 O23 O 2.7119 2.7785 28 bmse000201 1 C10 C 3.8101 -3.3196 29 bmse000201 1 C2 C 5.3100 -4.1856 30 bmse000201 1 O27 O 2.3100 -2.4536 31 bmse000201 1 O25 O 3.3101 -4.1856 32 bmse000201 1 N19 N 4.8100 -5.0516 33 bmse000201 1 H51 H 7.5790 1.5885 34 bmse000201 1 H50 H 5.6391 0.4685 35 bmse000201 1 H40 H 8.4450 0.4685 36 bmse000201 1 H52 H 6.1760 -0.8415 37 bmse000201 1 H69 H 4.7730 0.9685 38 bmse000201 1 H53 H 6.7129 3.0885 39 bmse000201 1 H34 H 8.1201 -0.8041 40 bmse000201 1 H35 H 8.5186 -0.1138 41 bmse000201 1 H57 H 9.3110 0.9685 42 bmse000201 1 H58 H 8.7741 1.8985 43 bmse000201 1 H41 H 6.6036 -1.1599 44 bmse000201 1 H47 H 6.7129 3.4685 45 bmse000201 1 H54 H 4.5000 -1.0506 46 bmse000201 1 H59 H 8.1620 -1.5875 47 bmse000201 1 H60 H 7.2321 -2.1244 48 bmse000201 1 H43 H 4.4439 2.1585 49 bmse000201 1 H44 H 5.8469 4.5885 50 bmse000201 1 H66 H 7.0420 4.8985 51 bmse000201 1 H49 H 3.1900 -1.5875 52 bmse000201 1 H45 H 3.9070 3.4685 53 bmse000201 1 H38 H 3.1794 1.8036 54 bmse000201 1 H39 H 3.9765 1.8036 55 bmse000201 1 H61 H 4.7730 5.5885 56 bmse000201 1 H62 H 5.8469 5.5885 57 bmse000201 1 H42 H 5.4300 -3.3195 58 bmse000201 1 H48 H 3.0000 -2.9905 59 bmse000201 1 H68 H 2.6900 -0.7214 60 bmse000201 1 H64 H 3.5779 4.8985 61 bmse000201 1 H63 H 2.1750 2.4685 62 bmse000201 1 H46 H 4.1201 -3.8565 63 bmse000201 1 H36 H 5.7849 -4.5841 64 bmse000201 1 H37 H 5.7849 -3.7870 65 bmse000201 1 H67 H 2.0000 -2.9905 66 bmse000201 1 H65 H 2.6900 -4.1856 67 bmse000201 1 H55 H 5.1200 -5.5885 68 bmse000201 1 H56 H 4.1900 -5.0516 69 bmse000201 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C15 C1 BMRB bmse000201 1 C14 C2 BMRB bmse000201 1 O32 O3 BMRB bmse000201 1 C4 C4 BMRB bmse000201 1 C16 C5 BMRB bmse000201 1 O29 O6 BMRB bmse000201 1 C17 C7 BMRB bmse000201 1 C1 C8 BMRB bmse000201 1 N20 N9 BMRB bmse000201 1 O33 O10 BMRB bmse000201 1 C5 C11 BMRB bmse000201 1 O31 O12 BMRB bmse000201 1 C11 C13 BMRB bmse000201 1 C18 C14 BMRB bmse000201 1 N21 N15 BMRB bmse000201 1 C7 C16 BMRB bmse000201 1 C8 C17 BMRB bmse000201 1 O26 O18 BMRB bmse000201 1 O30 O19 BMRB bmse000201 1 C13 C20 BMRB bmse000201 1 C9 C21 BMRB bmse000201 1 C3 C22 BMRB bmse000201 1 N22 N23 BMRB bmse000201 1 C6 C24 BMRB bmse000201 1 C12 C25 BMRB bmse000201 1 O28 O26 BMRB bmse000201 1 O24 O27 BMRB bmse000201 1 O23 O28 BMRB bmse000201 1 C10 C29 BMRB bmse000201 1 C2 C30 BMRB bmse000201 1 O27 O31 BMRB bmse000201 1 O25 O32 BMRB bmse000201 1 N19 N33 BMRB bmse000201 1 H51 H34 BMRB bmse000201 1 H50 H35 BMRB bmse000201 1 H40 H36 BMRB bmse000201 1 H52 H37 BMRB bmse000201 1 H69 H38 BMRB bmse000201 1 H53 H39 BMRB bmse000201 1 H34 H40 BMRB bmse000201 1 H35 H41 BMRB bmse000201 1 H57 H42 BMRB bmse000201 1 H58 H43 BMRB bmse000201 1 H41 H44 BMRB bmse000201 1 H47 H45 BMRB bmse000201 1 H54 H46 BMRB bmse000201 1 H59 H47 BMRB bmse000201 1 H60 H48 BMRB bmse000201 1 H43 H49 BMRB bmse000201 1 H44 H50 BMRB bmse000201 1 H66 H51 BMRB bmse000201 1 H49 H52 BMRB bmse000201 1 H45 H53 BMRB bmse000201 1 H38 H54 BMRB bmse000201 1 H39 H55 BMRB bmse000201 1 H61 H56 BMRB bmse000201 1 H62 H57 BMRB bmse000201 1 H42 H58 BMRB bmse000201 1 H48 H59 BMRB bmse000201 1 H68 H60 BMRB bmse000201 1 H64 H61 BMRB bmse000201 1 H63 H62 BMRB bmse000201 1 H46 H63 BMRB bmse000201 1 H36 H64 BMRB bmse000201 1 H37 H65 BMRB bmse000201 1 H67 H66 BMRB bmse000201 1 H65 H67 BMRB bmse000201 1 H55 H68 BMRB bmse000201 1 H56 H69 BMRB bmse000201 1 C15 C15 ALATIS bmse000201 1 C14 C14 ALATIS bmse000201 1 O32 O32 ALATIS bmse000201 1 C4 C4 ALATIS bmse000201 1 C16 C16 ALATIS bmse000201 1 O29 O29 ALATIS bmse000201 1 C17 C17 ALATIS bmse000201 1 C1 C1 ALATIS bmse000201 1 N20 N20 ALATIS bmse000201 1 O33 O33 ALATIS bmse000201 1 C5 C5 ALATIS bmse000201 1 O31 O31 ALATIS bmse000201 1 C11 C11 ALATIS bmse000201 1 C18 C18 ALATIS bmse000201 1 N21 N21 ALATIS bmse000201 1 C7 C7 ALATIS bmse000201 1 C8 C8 ALATIS bmse000201 1 O26 O26 ALATIS bmse000201 1 O30 O30 ALATIS bmse000201 1 C13 C13 ALATIS bmse000201 1 C9 C9 ALATIS bmse000201 1 C3 C3 ALATIS bmse000201 1 N22 N22 ALATIS bmse000201 1 C6 C6 ALATIS bmse000201 1 C12 C12 ALATIS bmse000201 1 O28 O28 ALATIS bmse000201 1 O24 O24 ALATIS bmse000201 1 O23 O23 ALATIS bmse000201 1 C10 C10 ALATIS bmse000201 1 C2 C2 ALATIS bmse000201 1 O27 O27 ALATIS bmse000201 1 O25 O25 ALATIS bmse000201 1 N19 N19 ALATIS bmse000201 1 H51 H51 ALATIS bmse000201 1 H50 H50 ALATIS bmse000201 1 H40 H40 ALATIS bmse000201 1 H52 H52 ALATIS bmse000201 1 H69 H69 ALATIS bmse000201 1 H53 H53 ALATIS bmse000201 1 H34 H34 ALATIS bmse000201 1 H35 H35 ALATIS bmse000201 1 H57 H57 ALATIS bmse000201 1 H58 H58 ALATIS bmse000201 1 H41 H41 ALATIS bmse000201 1 H47 H47 ALATIS bmse000201 1 H54 H54 ALATIS bmse000201 1 H59 H59 ALATIS bmse000201 1 H60 H60 ALATIS bmse000201 1 H43 H43 ALATIS bmse000201 1 H44 H44 ALATIS bmse000201 1 H66 H66 ALATIS bmse000201 1 H49 H49 ALATIS bmse000201 1 H45 H45 ALATIS bmse000201 1 H38 H38 ALATIS bmse000201 1 H39 H39 ALATIS bmse000201 1 H61 H61 ALATIS bmse000201 1 H62 H62 ALATIS bmse000201 1 H42 H42 ALATIS bmse000201 1 H48 H48 ALATIS bmse000201 1 H68 H68 ALATIS bmse000201 1 H64 H64 ALATIS bmse000201 1 H63 H63 ALATIS bmse000201 1 H46 H46 ALATIS bmse000201 1 H36 H36 ALATIS bmse000201 1 H37 H37 ALATIS bmse000201 1 H67 H67 ALATIS bmse000201 1 H65 H65 ALATIS bmse000201 1 H55 H55 ALATIS bmse000201 1 H56 H56 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C15 C14 bmse000201 1 2 covalent SING C15 O32 bmse000201 1 3 covalent SING C15 C4 bmse000201 1 4 covalent SING C15 H51 bmse000201 1 5 covalent SING C14 C16 bmse000201 1 6 covalent SING C14 O29 bmse000201 1 7 covalent SING C14 H50 bmse000201 1 8 covalent SING O32 C17 bmse000201 1 9 covalent SING C4 C1 bmse000201 1 10 covalent SING C4 N20 bmse000201 1 11 covalent SING C4 H40 bmse000201 1 12 covalent SING C16 O33 bmse000201 1 13 covalent SING C16 C5 bmse000201 1 14 covalent SING C16 H52 bmse000201 1 15 covalent SING O29 H69 bmse000201 1 16 covalent SING C17 O31 bmse000201 1 17 covalent SING C17 C11 bmse000201 1 18 covalent SING C17 H53 bmse000201 1 19 covalent SING C1 C5 bmse000201 1 20 covalent SING C1 H34 bmse000201 1 21 covalent SING C1 H35 bmse000201 1 22 covalent SING N20 H57 bmse000201 1 23 covalent SING N20 H58 bmse000201 1 24 covalent SING O33 C18 bmse000201 1 25 covalent SING C5 N21 bmse000201 1 26 covalent SING C5 H41 bmse000201 1 27 covalent SING O31 C7 bmse000201 1 28 covalent SING C11 C8 bmse000201 1 29 covalent SING C11 O26 bmse000201 1 30 covalent SING C11 H47 bmse000201 1 31 covalent SING C18 O30 bmse000201 1 32 covalent SING C18 C13 bmse000201 1 33 covalent SING C18 H54 bmse000201 1 34 covalent SING N21 H59 bmse000201 1 35 covalent SING N21 H60 bmse000201 1 36 covalent SING C7 C9 bmse000201 1 37 covalent SING C7 C3 bmse000201 1 38 covalent SING C7 H43 bmse000201 1 39 covalent SING C8 C9 bmse000201 1 40 covalent SING C8 N22 bmse000201 1 41 covalent SING C8 H44 bmse000201 1 42 covalent SING O26 H66 bmse000201 1 43 covalent SING O30 C6 bmse000201 1 44 covalent SING C13 C12 bmse000201 1 45 covalent SING C13 O28 bmse000201 1 46 covalent SING C13 H49 bmse000201 1 47 covalent SING C9 O24 bmse000201 1 48 covalent SING C9 H45 bmse000201 1 49 covalent SING C3 O23 bmse000201 1 50 covalent SING C3 H38 bmse000201 1 51 covalent SING C3 H39 bmse000201 1 52 covalent SING N22 H61 bmse000201 1 53 covalent SING N22 H62 bmse000201 1 54 covalent SING C6 C10 bmse000201 1 55 covalent SING C6 C2 bmse000201 1 56 covalent SING C6 H42 bmse000201 1 57 covalent SING C12 C10 bmse000201 1 58 covalent SING C12 O27 bmse000201 1 59 covalent SING C12 H48 bmse000201 1 60 covalent SING O28 H68 bmse000201 1 61 covalent SING O24 H64 bmse000201 1 62 covalent SING O23 H63 bmse000201 1 63 covalent SING C10 O25 bmse000201 1 64 covalent SING C10 H46 bmse000201 1 65 covalent SING C2 N19 bmse000201 1 66 covalent SING C2 H36 bmse000201 1 67 covalent SING C2 H37 bmse000201 1 68 covalent SING O27 H67 bmse000201 1 69 covalent SING O25 H65 bmse000201 1 70 covalent SING N19 H55 bmse000201 1 71 covalent SING N19 H56 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '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_ ####################### # 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 bmse000201 _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 bmse000201 1 temperature 298 K bmse000201 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000201 _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' 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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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' loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000201 _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_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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000201 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000201 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000201 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000201 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000201 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000201 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000201 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000201 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000201 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000201 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000201 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000201 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000201 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000201 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000201 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000201 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000201 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 bmse000201 _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 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 # # # # 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 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C15 C 13 87.47 0.01 4 C1 bmse000201 1 2 1 1 1 C14 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 C16 C 13 82.376 0.01 4 C5 bmse000201 1 5 1 1 1 C17 C 13 103.106 0.01 1 C7 bmse000201 1 6 1 1 1 C1 C 13 32.427 0.01 1 C8 bmse000201 1 7 1 1 1 C5 C 13 52.838 0.01 4 C11 bmse000201 1 8 1 1 1 C11 C 13 75.297 0.01 1 C13 bmse000201 1 9 1 1 1 C18 C 13 99.391 0.01 1 C14 bmse000201 1 10 1 1 1 C7 C 13 71.237 0.01 1 C16 bmse000201 1 11 1 1 1 C8 C 13 68.491 0.01 1 C17 bmse000201 1 12 1 1 1 C13 C 13 73.736 0.01 1 C20 bmse000201 1 13 1 1 1 C9 C 13 57.712 0.01 1 C21 bmse000201 1 14 1 1 1 C3 C 13 62.596 0.01 1 C22 bmse000201 1 15 1 1 1 C6 C 13 71.349 0.01 1 C24 bmse000201 1 16 1 1 1 C12 C 13 74.826 0.01 1 C25 bmse000201 1 17 1 1 1 C10 C 13 73.843 0.01 1 C29 bmse000201 1 18 1 1 1 C2 C 13 43.202 0.01 1 C30 bmse000201 1 19 1 1 1 H51 H 1 3.702 0.01 4 H34 bmse000201 1 20 1 1 1 H50 H 1 3.895 0.01 1 H35 bmse000201 1 21 1 1 1 H40 H 1 3.765 0.01 4 H36 bmse000201 1 22 1 1 1 H52 H 1 3.787 0.01 4 H37 bmse000201 1 23 1 1 1 H53 H 1 5.146 0.005 1 H39 bmse000201 1 24 1 1 1 H34 H 1 2.393 0.005 2 H40 bmse000201 1 25 1 1 1 H35 H 1 1.798 0.005 2 H41 bmse000201 1 26 1 1 1 H41 H 1 3.431 0.01 4 H44 bmse000201 1 27 1 1 1 H47 H 1 3.954 0.01 1 H45 bmse000201 1 28 1 1 1 H54 H 1 5.609 0.005 1 H46 bmse000201 1 29 1 1 1 H43 H 1 3.929 0.01 1 H49 bmse000201 1 30 1 1 1 H44 H 1 3.686 0.01 1 H50 bmse000201 1 31 1 1 1 H49 H 1 3.660 0.01 1 H52 bmse000201 1 32 1 1 1 H45 H 1 3.46 0.01 1 H53 bmse000201 1 33 1 1 1 H38 H 1 3.810 0.01 2 H54 bmse000201 1 34 1 1 1 H39 H 1 3.810 0.01 2 H55 bmse000201 1 35 1 1 1 H42 H 1 4.012 0.005 1 H58 bmse000201 1 36 1 1 1 H48 H 1 3.780 0.01 1 H59 bmse000201 1 37 1 1 1 H46 H 1 3.365 0.01 4 H63 bmse000201 1 38 1 1 1 H36 H 1 3.457 0.01 1 H64 bmse000201 1 39 1 1 1 H37 H 1 3.155 0.005 1 H65 bmse000201 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 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 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' 4807.69230769231 bmse000201 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 1 $software_2 bmse000201 1 2 $software_5 bmse000201 1 stop_ loop_ _Peak.ID _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.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.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 5.579 1 1 1 H43 bmse000201 1 1 1 5.579 1 1 1 H54 bmse000201 1 2 1 5.115 1 1 1 H43 bmse000201 1 2 1 5.115 1 1 1 H54 bmse000201 1 8 1 3.427 1 1 1 H36 bmse000201 1 8 1 3.427 1 1 1 H37 bmse000201 1 10 1 3.122 1 1 1 H36 bmse000201 1 10 1 3.122 1 1 1 H37 bmse000201 1 11 1 2.36 1 1 1 H34 bmse000201 1 11 1 2.36 1 1 1 H35 bmse000201 1 12 1 1.765 1 1 1 H34 bmse000201 1 12 1 1.765 1 1 1 H35 bmse000201 1 stop_ loop_ _Spectral_transition.ID _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.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.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 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' 25062.656641604 bmse000201 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 1 $software_2 bmse000201 2 2 $software_5 bmse000201 2 stop_ loop_ _Peak.ID _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.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.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 1 103.058 1 1 1 C17 bmse000201 2 1 1 103.058 1 1 1 C18 bmse000201 2 2 1 99.341 1 1 1 C17 bmse000201 2 2 1 99.341 1 1 1 C18 bmse000201 2 13 1 62.547 1 1 1 C3 bmse000201 2 17 1 43.147 1 1 1 C2 bmse000201 2 18 1 32.368 1 1 1 C1 bmse000201 2 stop_ loop_ _Spectral_transition.ID _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.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.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 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' 18115.9420289855 bmse000201 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 bmse000201 3 stop_ loop_ _Peak.ID _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.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.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 1 103.059 1 1 1 C17 bmse000201 3 1 1 103.059 1 1 1 C4 bmse000201 3 2 1 99.342 1 1 1 C17 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 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' 18115.9420289855 bmse000201 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 bmse000201 4 stop_ loop_ _Peak.ID _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.Phase_val _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.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 1 103.057 1 1 1 C17 bmse000201 4 1 1 103.057 1 1 1 C18 bmse000201 4 2 1 99.342 1 1 1 C17 bmse000201 4 2 1 99.342 1 1 1 C18 bmse000201 4 13 1 62.551 1 1 1 C3 bmse000201 4 17 1 43.151 1 1 1 C2 bmse000201 4 18 1 32.373 1 1 1 C1 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 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' 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000201 5 3 $software_3 bmse000201 5 stop_ loop_ _Peak.ID _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.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.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 5.119 1 1 1 H43 bmse000201 5 1 1 5.119 1 1 1 H54 bmse000201 5 1 2 102.984 1 1 1 C17 bmse000201 5 1 2 102.984 1 1 1 C18 bmse000201 5 2 1 5.584 1 1 1 H43 bmse000201 5 2 1 5.584 1 1 1 H54 bmse000201 5 2 2 99.267 1 1 1 C17 bmse000201 5 2 2 99.267 1 1 1 C18 bmse000201 5 13 2 62.487 1 1 1 C3 bmse000201 5 17 1 3.421 1 1 1 H36 bmse000201 5 17 1 3.421 1 1 1 H37 bmse000201 5 17 2 43.074 1 1 1 C2 bmse000201 5 18 1 3.135 1 1 1 H36 bmse000201 5 18 1 3.135 1 1 1 H37 bmse000201 5 18 2 43.06 1 1 1 C2 bmse000201 5 19 1 2.369 1 1 1 H34 bmse000201 5 19 1 2.369 1 1 1 H35 bmse000201 5 19 2 32.3 1 1 1 C1 bmse000201 5 20 1 1.767 1 1 1 H34 bmse000201 5 20 1 1.767 1 1 1 H35 bmse000201 5 20 2 32.272 1 1 1 C1 bmse000201 5 stop_ save_