data_bmse000017 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000017 _Entry.Title D_maltose _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000017 _Entry.BMRB_internal_directory_name D_maltose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000017 2 Mark Anderson M. E. bmse000017 3 John Markley J. L. bmse000017 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 bmse000017 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000017 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 105 bmse000017 '1H chemical shifts' 27 bmse000017 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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000017 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000017 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000017 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000017 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000017 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000017 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000017 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000017 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000017 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000017 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000017 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000017 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000017 14 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000017 15 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000017 16 . . 2011-05-09 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000017 17 . . 2011-05-09 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000017 18 . . 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000017 19 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000017 20 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from D-(+)-maltose for database consistency' bmse000017 21 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000017 22 . . 2012-06-08 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000017 23 . . 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000017 24 . . 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000017 25 . . 2012-07-19 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000017 26 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000017 27 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000017 28 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164869 to database loop' bmse000017 29 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000017 30 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000017 31 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000017 32 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000017 33 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000017 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000017 _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. bmse000017 1 2 T. Barrett T. ? bmse000017 1 3 D. Benson D. A. bmse000017 1 4 S. Bryant S. H. bmse000017 1 5 K. Canese K. ? bmse000017 1 6 V. Chetvenin V. ? bmse000017 1 7 D. Church D. M. bmse000017 1 8 M. DiCuccio M. ? bmse000017 1 9 R. Edgar R. ? bmse000017 1 10 S. Federhen S. ? bmse000017 1 11 L. Geer L. Y. bmse000017 1 12 W. Helmberg W. ? bmse000017 1 13 Y. Kapustin Y. ? bmse000017 1 14 D. Kenton D. L. bmse000017 1 15 O. Khovayko O. ? bmse000017 1 16 D. Lipman D. J. bmse000017 1 17 T. Madden T. L. bmse000017 1 18 D. Maglott D. R. bmse000017 1 19 J. Ostell J. ? bmse000017 1 20 K. Pruitt K. D. bmse000017 1 21 G. Schuler G. D. bmse000017 1 22 L. Schriml L. M. bmse000017 1 23 E. Sequeira E. ? bmse000017 1 24 S. Sherry S. T. bmse000017 1 25 K. Sirotkin K. ? bmse000017 1 26 A. Souvorov A. ? bmse000017 1 27 G. Starchenko G. ? bmse000017 1 28 T. Suzek T. O. bmse000017 1 29 R. Tatusov R. ? bmse000017 1 30 T. Tatusova T. A. bmse000017 1 31 L. Bagner L. ? bmse000017 1 32 E. Yaschenko E. ? bmse000017 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000017 _Assembly.ID 1 _Assembly.Name D-(+)-Maltose _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 D_maltose 1 $D_maltose yes native no no bmse000017 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_maltose _Entity.Sf_category entity _Entity.Sf_framecode D_maltose _Entity.Entry_ID bmse000017 _Entity.ID 1 _Entity.Name D-(+)-maltose _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 bmse000017 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 bmse000017 _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 $D_maltose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000017 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 bmse000017 _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 $D_maltose 'chemical synthesis' bmse000017 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 bmse000017 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(+)-Maltose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H22 O11' _Chem_comp.Formula_weight 342.2964800000 _Chem_comp.Formula_mono_iso_wt_nat 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C 354.156469603 _Chem_comp.Formula_mono_iso_wt_15N 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.156469603 _Chem_comp.Image_file_name bmse000017.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000017.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 4-(alpha-D-Glucosido)-D-glucose synonym bmse000017 1 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose synonym bmse000017 1 Finetose synonym bmse000017 1 D-Maltose synonym bmse000017 1 MALTOSE synonym bmse000017 1 4-O-alpha-D-Glucopyranosyl-D-glucose synonym bmse000017 1 Maltobiose synonym bmse000017 1 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose synonym bmse000017 1 'Sunmalt S' synonym bmse000017 1 'D-Glucose, 4-O-alpha-D-glucopyranosyl-' synonym bmse000017 1 'Malt sugar' synonym bmse000017 1 Cextromaltose synonym bmse000017 1 Sunmalt synonym bmse000017 1 'Advanctose 100' synonym bmse000017 1 'Maltose, pure' synonym bmse000017 1 Maltodiose synonym bmse000017 1 'Finetose F' synonym bmse000017 1 D-(+)-Maltose synonym bmse000017 1 Maltose synonym bmse000017 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/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 ; INCHI na na bmse000017 1 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 INCHI ALATIS 3.003 bmse000017 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-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol ; IUPAC bmse000017 1 ; (2R,3R,4S,5R,6R)-2-methylol-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000017 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000017 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000017 1 ; (3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol ; IUPAC_SYSTEMATIC bmse000017 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O bmse000017 1 canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmse000017 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 C10 C 6.8671 0.5000 1 bmse000017 1 C4 C 6.0010 1.0000 2 bmse000017 1 O23 O 6.8671 -0.5000 3 bmse000017 1 C7 C 7.7331 1.0000 4 bmse000017 1 O21 O 6.0010 2.0000 5 bmse000017 1 C2 C 5.1350 0.5000 6 bmse000017 1 C12 C 6.0010 -1.0000 7 bmse000017 1 C8 C 7.7331 2.0000 8 bmse000017 1 O17 O 8.5991 0.5000 9 bmse000017 1 C11 C 6.8671 2.5000 10 bmse000017 1 O14 O 4.2690 1.0000 11 bmse000017 1 O22 O 5.1350 -0.5000 12 bmse000017 1 C9 C 6.0010 -2.0000 13 bmse000017 1 O18 O 8.5991 2.5000 14 bmse000017 1 O20 O 6.8671 3.5000 15 bmse000017 1 C3 C 4.2690 -1.0000 16 bmse000017 1 C6 C 5.1350 -2.5000 17 bmse000017 1 O19 O 6.8671 -2.5000 18 bmse000017 1 C5 C 4.2690 -2.0000 19 bmse000017 1 C1 C 3.4030 -0.5000 20 bmse000017 1 O16 O 5.1350 -3.5000 21 bmse000017 1 O15 O 3.4030 -2.5000 22 bmse000017 1 O13 O 2.5369 -1.0000 23 bmse000017 1 H35 H 6.3301 0.1900 24 bmse000017 1 H29 H 5.4641 1.3100 25 bmse000017 1 H32 H 7.7331 0.3800 26 bmse000017 1 H26 H 4.7365 0.0251 27 bmse000017 1 H27 H 5.5335 0.0251 28 bmse000017 1 H37 H 6.5380 -1.3100 29 bmse000017 1 H33 H 7.7331 2.6200 30 bmse000017 1 H42 H 9.1360 0.8100 31 bmse000017 1 H36 H 7.4040 2.8100 32 bmse000017 1 H39 H 4.2690 1.6200 33 bmse000017 1 H34 H 6.5380 -1.6900 34 bmse000017 1 H43 H 8.5991 3.1200 35 bmse000017 1 H45 H 6.3301 3.8100 36 bmse000017 1 H28 H 4.2690 -0.3800 37 bmse000017 1 H31 H 5.6719 -2.8100 38 bmse000017 1 H44 H 6.8671 -3.1200 39 bmse000017 1 H30 H 4.2690 -2.6200 40 bmse000017 1 H24 H 3.8015 -0.0251 41 bmse000017 1 H25 H 3.0044 -0.0251 42 bmse000017 1 H41 H 4.5981 -3.8100 43 bmse000017 1 H40 H 3.4030 -3.1200 44 bmse000017 1 H38 H 2.0000 -0.6900 45 bmse000017 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C10 C1 BMRB bmse000017 1 C4 C2 BMRB bmse000017 1 O23 O3 BMRB bmse000017 1 C7 C4 BMRB bmse000017 1 O21 O5 BMRB bmse000017 1 C2 C6 BMRB bmse000017 1 C12 C7 BMRB bmse000017 1 C8 C8 BMRB bmse000017 1 O17 O9 BMRB bmse000017 1 C11 C10 BMRB bmse000017 1 O14 O11 BMRB bmse000017 1 O22 O12 BMRB bmse000017 1 C9 C13 BMRB bmse000017 1 O18 O14 BMRB bmse000017 1 O20 O15 BMRB bmse000017 1 C3 C16 BMRB bmse000017 1 C6 C17 BMRB bmse000017 1 O19 O18 BMRB bmse000017 1 C5 C19 BMRB bmse000017 1 C1 C20 BMRB bmse000017 1 O16 O21 BMRB bmse000017 1 O15 O22 BMRB bmse000017 1 O13 O23 BMRB bmse000017 1 H35 H24 BMRB bmse000017 1 H29 H25 BMRB bmse000017 1 H32 H26 BMRB bmse000017 1 H26 H27 BMRB bmse000017 1 H27 H28 BMRB bmse000017 1 H37 H29 BMRB bmse000017 1 H33 H30 BMRB bmse000017 1 H42 H31 BMRB bmse000017 1 H36 H32 BMRB bmse000017 1 H39 H33 BMRB bmse000017 1 H34 H34 BMRB bmse000017 1 H43 H35 BMRB bmse000017 1 H45 H36 BMRB bmse000017 1 H28 H37 BMRB bmse000017 1 H31 H38 BMRB bmse000017 1 H44 H39 BMRB bmse000017 1 H30 H40 BMRB bmse000017 1 H24 H41 BMRB bmse000017 1 H25 H42 BMRB bmse000017 1 H41 H43 BMRB bmse000017 1 H40 H44 BMRB bmse000017 1 H38 H45 BMRB bmse000017 1 C10 C10 ALATIS bmse000017 1 C4 C4 ALATIS bmse000017 1 O23 O23 ALATIS bmse000017 1 C7 C7 ALATIS bmse000017 1 O21 O21 ALATIS bmse000017 1 C2 C2 ALATIS bmse000017 1 C12 C12 ALATIS bmse000017 1 C8 C8 ALATIS bmse000017 1 O17 O17 ALATIS bmse000017 1 C11 C11 ALATIS bmse000017 1 O14 O14 ALATIS bmse000017 1 O22 O22 ALATIS bmse000017 1 C9 C9 ALATIS bmse000017 1 O18 O18 ALATIS bmse000017 1 O20 O20 ALATIS bmse000017 1 C3 C3 ALATIS bmse000017 1 C6 C6 ALATIS bmse000017 1 O19 O19 ALATIS bmse000017 1 C5 C5 ALATIS bmse000017 1 C1 C1 ALATIS bmse000017 1 O16 O16 ALATIS bmse000017 1 O15 O15 ALATIS bmse000017 1 O13 O13 ALATIS bmse000017 1 H35 H35 ALATIS bmse000017 1 H29 H29 ALATIS bmse000017 1 H32 H32 ALATIS bmse000017 1 H26 H26 ALATIS bmse000017 1 H27 H27 ALATIS bmse000017 1 H37 H37 ALATIS bmse000017 1 H33 H33 ALATIS bmse000017 1 H42 H42 ALATIS bmse000017 1 H36 H36 ALATIS bmse000017 1 H39 H39 ALATIS bmse000017 1 H34 H34 ALATIS bmse000017 1 H43 H43 ALATIS bmse000017 1 H45 H45 ALATIS bmse000017 1 H28 H28 ALATIS bmse000017 1 H31 H31 ALATIS bmse000017 1 H44 H44 ALATIS bmse000017 1 H30 H30 ALATIS bmse000017 1 H24 H24 ALATIS bmse000017 1 H25 H25 ALATIS bmse000017 1 H41 H41 ALATIS bmse000017 1 H40 H40 ALATIS bmse000017 1 H38 H38 ALATIS bmse000017 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 C10 C4 bmse000017 1 2 covalent SING C10 O23 bmse000017 1 3 covalent SING C10 C7 bmse000017 1 4 covalent SING C10 H35 bmse000017 1 5 covalent SING C4 O21 bmse000017 1 6 covalent SING C4 C2 bmse000017 1 7 covalent SING C4 H29 bmse000017 1 8 covalent SING O23 C12 bmse000017 1 9 covalent SING C7 C8 bmse000017 1 10 covalent SING C7 O17 bmse000017 1 11 covalent SING C7 H32 bmse000017 1 12 covalent SING O21 C11 bmse000017 1 13 covalent SING C2 O14 bmse000017 1 14 covalent SING C2 H26 bmse000017 1 15 covalent SING C2 H27 bmse000017 1 16 covalent SING C12 O22 bmse000017 1 17 covalent SING C12 C9 bmse000017 1 18 covalent SING C12 H37 bmse000017 1 19 covalent SING C8 C11 bmse000017 1 20 covalent SING C8 O18 bmse000017 1 21 covalent SING C8 H33 bmse000017 1 22 covalent SING O17 H42 bmse000017 1 23 covalent SING C11 O20 bmse000017 1 24 covalent SING C11 H36 bmse000017 1 25 covalent SING O14 H39 bmse000017 1 26 covalent SING O22 C3 bmse000017 1 27 covalent SING C9 C6 bmse000017 1 28 covalent SING C9 O19 bmse000017 1 29 covalent SING C9 H34 bmse000017 1 30 covalent SING O18 H43 bmse000017 1 31 covalent SING O20 H45 bmse000017 1 32 covalent SING C3 C5 bmse000017 1 33 covalent SING C3 C1 bmse000017 1 34 covalent SING C3 H28 bmse000017 1 35 covalent SING C6 C5 bmse000017 1 36 covalent SING C6 O16 bmse000017 1 37 covalent SING C6 H31 bmse000017 1 38 covalent SING O19 H44 bmse000017 1 39 covalent SING C5 O15 bmse000017 1 40 covalent SING C5 H30 bmse000017 1 41 covalent SING C1 O13 bmse000017 1 42 covalent SING C1 H24 bmse000017 1 43 covalent SING C1 H25 bmse000017 1 44 covalent SING O16 H41 bmse000017 1 45 covalent SING O15 H40 bmse000017 1 46 covalent SING O13 H38 bmse000017 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 85164869 sid D-(+)-Maltose 'matching entry' bmse000017 1 no PubChem 149177 sid D-(+)-Maltose 'matching entry' bmse000017 1 no PubChem 6255 cid D-(+)-Maltose 'matching entry' bmse000017 1 no PubChem 3508 sid D-(+)-Maltose 'matching entry' bmse000017 1 no KEGG C00208 'compound ID' D-(+)-Maltose 'matching entry' bmse000017 1 no 'CAS Registry' 69-79-4 'registry number' D-(+)-Maltose 'matching entry' bmse000017 1 no 'CAS Registry' 73824-72-3 'registry number' D-(+)-Maltose 'matching entry' bmse000017 1 no 'CAS Registry' 77072-48-1 'registry number' D-(+)-Maltose 'matching entry' bmse000017 1 no CHEBI 17306 ? D-(+)-Maltose 'matching entry' bmse000017 1 no EINECS 200-716-5 ? D-(+)-Maltose 'matching entry' bmse000017 1 no 'Beilstein Handbook Reference' 5-17-07-00189 ? D-(+)-Maltose 'matching entry' bmse000017 1 no PDB MAL 'Chemical Component' D-(+)-Maltose 'matching entry' bmse000017 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 bmse000017 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000017 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Maltose 'natural abundance' 1 $D_maltose Solute 100 mM sigma 'D-(+)-Maltose monohydrate' bmse000017 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000017 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000017 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000017 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000017 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000017 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Maltose 'natural abundance' 1 $D_maltose Solute 0.5 mM sigma 'D-(+)-Maltose monohydrate' bmse000017 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000017 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000017 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000017 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000017 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000017 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Maltose 'natural abundance' 1 $D_maltose Solute 2.0 mM sigma 'D-(+)-Maltose monohydrate' bmse000017 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000017 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000017 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000017 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000017 3 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 bmse000017 _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 bmse000017 1 temperature 298 K bmse000017 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000017 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000017 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000017 1 Processing bmse000017 1 'Data analysis' bmse000017 1 'Peak picking' bmse000017 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000017 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000017 _NMR_spectrometer.ID 2 _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 bmse000017 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000017 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000017 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 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000017 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000017 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000017 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000017 1 1 03.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000017 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000017 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000017 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000017 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000017 1 2 03.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000017 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000017 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000017 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000017 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000017 1 3 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000017 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000017 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000017 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000017 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000017 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000017 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000017 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000017 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000017 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000017 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000017 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000017 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000017 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000017 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000017 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000017 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000017 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000017 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000017 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000017 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000017 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000017 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000017 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 bmse000017 _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 bmse000017 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000017 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 bmse000017 _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, 0.5 mM' 1 $sample_1 bmse000017 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000017 1 3 '1D 1H' 1 $sample_1 bmse000017 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000017 1 5 '1D 13C' 1 $sample_1 bmse000017 1 6 '1D DEPT90' 1 $sample_1 bmse000017 1 7 '1D DEPT135' 1 $sample_1 bmse000017 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000017 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000017 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000017 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000017 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_1 bmse000017 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C10 C 13 79.490 4 C1 bmse000017 1 2 1 1 1 C10 C 13 79.288 4 C1 bmse000017 1 3 1 1 1 C10 C 13 78.956 4 C1 bmse000017 1 4 1 1 1 C10 C 13 77.280 4 C1 bmse000017 1 5 1 1 1 C10 C 13 76.727 4 C1 bmse000017 1 6 1 1 1 C10 C 13 75.978 4 C1 bmse000017 1 7 1 1 1 C10 C 13 75.562 4 C1 bmse000017 1 8 1 1 1 C10 C 13 75.396 4 C1 bmse000017 1 9 1 1 1 C10 C 13 74.422 4 C1 bmse000017 1 10 1 1 1 C10 C 13 74.014 4 C1 bmse000017 1 11 1 1 1 C10 C 13 72.662 4 C1 bmse000017 1 12 1 1 1 C10 C 13 72.033 4 C1 bmse000017 1 13 1 1 1 C4 C 13 79.490 4 C2 bmse000017 1 14 1 1 1 C4 C 13 79.288 4 C2 bmse000017 1 15 1 1 1 C4 C 13 78.956 4 C2 bmse000017 1 16 1 1 1 C4 C 13 77.280 4 C2 bmse000017 1 17 1 1 1 C4 C 13 76.727 4 C2 bmse000017 1 18 1 1 1 C4 C 13 75.978 4 C2 bmse000017 1 19 1 1 1 C4 C 13 75.562 4 C2 bmse000017 1 20 1 1 1 C4 C 13 75.396 4 C2 bmse000017 1 21 1 1 1 C4 C 13 74.422 4 C2 bmse000017 1 22 1 1 1 C4 C 13 74.014 4 C2 bmse000017 1 23 1 1 1 C4 C 13 72.662 4 C2 bmse000017 1 24 1 1 1 C4 C 13 72.033 4 C2 bmse000017 1 25 1 1 1 C7 C 13 79.490 4 C4 bmse000017 1 26 1 1 1 C7 C 13 79.288 4 C4 bmse000017 1 27 1 1 1 C7 C 13 78.956 4 C4 bmse000017 1 28 1 1 1 C7 C 13 77.280 4 C4 bmse000017 1 29 1 1 1 C7 C 13 76.727 4 C4 bmse000017 1 30 1 1 1 C7 C 13 75.978 4 C4 bmse000017 1 31 1 1 1 C7 C 13 75.562 4 C4 bmse000017 1 32 1 1 1 C7 C 13 75.396 4 C4 bmse000017 1 33 1 1 1 C7 C 13 74.422 4 C4 bmse000017 1 34 1 1 1 C7 C 13 74.014 4 C4 bmse000017 1 35 1 1 1 C7 C 13 72.662 4 C4 bmse000017 1 36 1 1 1 C7 C 13 72.033 4 C4 bmse000017 1 37 1 1 1 C2 C 13 63.446 4 C6 bmse000017 1 38 1 1 1 C2 C 13 63.297 4 C6 bmse000017 1 39 1 1 1 C2 C 13 63.168 4 C6 bmse000017 1 40 1 1 1 C12 C 13 102.28 1 C7 bmse000017 1 41 1 1 1 C8 C 13 79.490 4 C8 bmse000017 1 42 1 1 1 C8 C 13 79.288 4 C8 bmse000017 1 43 1 1 1 C8 C 13 78.956 4 C8 bmse000017 1 44 1 1 1 C8 C 13 77.280 4 C8 bmse000017 1 45 1 1 1 C8 C 13 76.727 4 C8 bmse000017 1 46 1 1 1 C8 C 13 75.978 4 C8 bmse000017 1 47 1 1 1 C8 C 13 75.562 4 C8 bmse000017 1 48 1 1 1 C8 C 13 75.396 4 C8 bmse000017 1 49 1 1 1 C8 C 13 74.422 4 C8 bmse000017 1 50 1 1 1 C8 C 13 74.014 4 C8 bmse000017 1 51 1 1 1 C8 C 13 72.662 4 C8 bmse000017 1 52 1 1 1 C8 C 13 72.033 4 C8 bmse000017 1 53 1 1 1 C11 C 13 98.490 4 C10 bmse000017 1 54 1 1 1 C11 C 13 94.614 4 C10 bmse000017 1 55 1 1 1 C9 C 13 79.490 4 C13 bmse000017 1 56 1 1 1 C9 C 13 79.288 4 C13 bmse000017 1 57 1 1 1 C9 C 13 78.956 4 C13 bmse000017 1 58 1 1 1 C9 C 13 77.280 4 C13 bmse000017 1 59 1 1 1 C9 C 13 76.727 4 C13 bmse000017 1 60 1 1 1 C9 C 13 75.978 4 C13 bmse000017 1 61 1 1 1 C9 C 13 75.562 4 C13 bmse000017 1 62 1 1 1 C9 C 13 75.396 4 C13 bmse000017 1 63 1 1 1 C9 C 13 74.422 4 C13 bmse000017 1 64 1 1 1 C9 C 13 74.014 4 C13 bmse000017 1 65 1 1 1 C9 C 13 72.662 4 C13 bmse000017 1 66 1 1 1 C9 C 13 72.033 4 C13 bmse000017 1 67 1 1 1 C3 C 13 79.490 4 C16 bmse000017 1 68 1 1 1 C3 C 13 79.288 4 C16 bmse000017 1 69 1 1 1 C3 C 13 78.956 4 C16 bmse000017 1 70 1 1 1 C3 C 13 77.280 4 C16 bmse000017 1 71 1 1 1 C3 C 13 76.727 4 C16 bmse000017 1 72 1 1 1 C3 C 13 75.978 4 C16 bmse000017 1 73 1 1 1 C3 C 13 75.562 4 C16 bmse000017 1 74 1 1 1 C3 C 13 75.396 4 C16 bmse000017 1 75 1 1 1 C3 C 13 74.422 4 C16 bmse000017 1 76 1 1 1 C3 C 13 74.014 4 C16 bmse000017 1 77 1 1 1 C3 C 13 72.662 4 C16 bmse000017 1 78 1 1 1 C3 C 13 72.033 4 C16 bmse000017 1 79 1 1 1 C6 C 13 79.490 4 C17 bmse000017 1 80 1 1 1 C6 C 13 79.288 4 C17 bmse000017 1 81 1 1 1 C6 C 13 78.956 4 C17 bmse000017 1 82 1 1 1 C6 C 13 77.280 4 C17 bmse000017 1 83 1 1 1 C6 C 13 76.727 4 C17 bmse000017 1 84 1 1 1 C6 C 13 75.978 4 C17 bmse000017 1 85 1 1 1 C6 C 13 75.562 4 C17 bmse000017 1 86 1 1 1 C6 C 13 75.396 4 C17 bmse000017 1 87 1 1 1 C6 C 13 74.422 4 C17 bmse000017 1 88 1 1 1 C6 C 13 74.014 4 C17 bmse000017 1 89 1 1 1 C6 C 13 72.662 4 C17 bmse000017 1 90 1 1 1 C6 C 13 72.033 4 C17 bmse000017 1 91 1 1 1 C5 C 13 79.490 4 C19 bmse000017 1 92 1 1 1 C5 C 13 79.288 4 C19 bmse000017 1 93 1 1 1 C5 C 13 78.956 4 C19 bmse000017 1 94 1 1 1 C5 C 13 77.280 4 C19 bmse000017 1 95 1 1 1 C5 C 13 76.727 4 C19 bmse000017 1 96 1 1 1 C5 C 13 75.978 4 C19 bmse000017 1 97 1 1 1 C5 C 13 75.562 4 C19 bmse000017 1 98 1 1 1 C5 C 13 75.396 4 C19 bmse000017 1 99 1 1 1 C5 C 13 74.422 4 C19 bmse000017 1 100 1 1 1 C5 C 13 74.014 4 C19 bmse000017 1 101 1 1 1 C5 C 13 72.662 4 C19 bmse000017 1 102 1 1 1 C5 C 13 72.033 4 C19 bmse000017 1 103 1 1 1 C1 C 13 63.446 4 C20 bmse000017 1 104 1 1 1 C1 C 13 63.297 4 C20 bmse000017 1 105 1 1 1 C1 C 13 63.168 4 C20 bmse000017 1 106 1 1 1 H35 H 1 3.764 4 H24 bmse000017 1 107 1 1 1 H35 H 1 3.412 4 H24 bmse000017 1 108 1 1 1 H35 H 1 3.266 4 H24 bmse000017 1 109 1 1 1 H29 H 1 3.764 4 H25 bmse000017 1 110 1 1 1 H29 H 1 3.412 4 H25 bmse000017 1 111 1 1 1 H29 H 1 3.266 4 H25 bmse000017 1 112 1 1 1 H32 H 1 3.764 4 H26 bmse000017 1 113 1 1 1 H32 H 1 3.412 4 H26 bmse000017 1 114 1 1 1 H32 H 1 3.266 4 H26 bmse000017 1 115 1 1 1 H37 H 1 5.41 1 H29 bmse000017 1 116 1 1 1 H33 H 1 3.764 4 H30 bmse000017 1 117 1 1 1 H33 H 1 3.412 4 H30 bmse000017 1 118 1 1 1 H33 H 1 3.266 4 H30 bmse000017 1 119 1 1 1 H36 H 1 5.223 4 H32 bmse000017 1 120 1 1 1 H36 H 1 4.648 4 H32 bmse000017 1 121 1 1 1 H34 H 1 3.764 4 H34 bmse000017 1 122 1 1 1 H34 H 1 3.412 4 H34 bmse000017 1 123 1 1 1 H34 H 1 3.266 4 H34 bmse000017 1 124 1 1 1 H28 H 1 3.764 4 H37 bmse000017 1 125 1 1 1 H28 H 1 3.412 4 H37 bmse000017 1 126 1 1 1 H28 H 1 3.266 4 H37 bmse000017 1 127 1 1 1 H31 H 1 3.764 4 H38 bmse000017 1 128 1 1 1 H31 H 1 3.412 4 H38 bmse000017 1 129 1 1 1 H31 H 1 3.266 4 H38 bmse000017 1 130 1 1 1 H30 H 1 3.764 4 H40 bmse000017 1 131 1 1 1 H30 H 1 3.412 4 H40 bmse000017 1 132 1 1 1 H30 H 1 3.266 4 H40 bmse000017 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000017 1 1 13 bmse000017 1 1 25 bmse000017 1 1 41 bmse000017 1 1 55 bmse000017 1 1 67 bmse000017 1 1 79 bmse000017 1 1 91 bmse000017 1 2 2 bmse000017 1 2 14 bmse000017 1 2 26 bmse000017 1 2 42 bmse000017 1 2 56 bmse000017 1 2 68 bmse000017 1 2 80 bmse000017 1 2 92 bmse000017 1 3 3 bmse000017 1 3 15 bmse000017 1 3 27 bmse000017 1 3 43 bmse000017 1 3 57 bmse000017 1 3 69 bmse000017 1 3 81 bmse000017 1 3 93 bmse000017 1 4 4 bmse000017 1 4 16 bmse000017 1 4 28 bmse000017 1 4 44 bmse000017 1 4 58 bmse000017 1 4 70 bmse000017 1 4 82 bmse000017 1 4 94 bmse000017 1 5 5 bmse000017 1 5 17 bmse000017 1 5 29 bmse000017 1 5 45 bmse000017 1 5 59 bmse000017 1 5 71 bmse000017 1 5 83 bmse000017 1 5 95 bmse000017 1 6 6 bmse000017 1 6 18 bmse000017 1 6 30 bmse000017 1 6 46 bmse000017 1 6 60 bmse000017 1 6 72 bmse000017 1 6 84 bmse000017 1 6 96 bmse000017 1 7 7 bmse000017 1 7 19 bmse000017 1 7 31 bmse000017 1 7 47 bmse000017 1 7 61 bmse000017 1 7 73 bmse000017 1 7 85 bmse000017 1 7 97 bmse000017 1 8 8 bmse000017 1 8 20 bmse000017 1 8 32 bmse000017 1 8 48 bmse000017 1 8 62 bmse000017 1 8 74 bmse000017 1 8 86 bmse000017 1 8 98 bmse000017 1 9 9 bmse000017 1 9 21 bmse000017 1 9 33 bmse000017 1 9 49 bmse000017 1 9 63 bmse000017 1 9 75 bmse000017 1 9 87 bmse000017 1 9 99 bmse000017 1 10 10 bmse000017 1 10 22 bmse000017 1 10 34 bmse000017 1 10 50 bmse000017 1 10 64 bmse000017 1 10 76 bmse000017 1 10 88 bmse000017 1 10 100 bmse000017 1 11 11 bmse000017 1 11 23 bmse000017 1 11 35 bmse000017 1 11 51 bmse000017 1 11 65 bmse000017 1 11 77 bmse000017 1 11 89 bmse000017 1 11 101 bmse000017 1 12 12 bmse000017 1 12 24 bmse000017 1 12 36 bmse000017 1 12 52 bmse000017 1 12 66 bmse000017 1 12 78 bmse000017 1 12 90 bmse000017 1 12 102 bmse000017 1 13 37 bmse000017 1 13 103 bmse000017 1 14 38 bmse000017 1 14 104 bmse000017 1 15 39 bmse000017 1 15 105 bmse000017 1 16 53 bmse000017 1 17 54 bmse000017 1 18 106 bmse000017 1 18 109 bmse000017 1 18 112 bmse000017 1 18 116 bmse000017 1 18 121 bmse000017 1 18 124 bmse000017 1 18 127 bmse000017 1 18 130 bmse000017 1 19 107 bmse000017 1 19 110 bmse000017 1 19 113 bmse000017 1 19 117 bmse000017 1 19 122 bmse000017 1 19 125 bmse000017 1 19 128 bmse000017 1 19 131 bmse000017 1 20 108 bmse000017 1 20 111 bmse000017 1 20 114 bmse000017 1 20 118 bmse000017 1 20 123 bmse000017 1 20 126 bmse000017 1 20 129 bmse000017 1 20 132 bmse000017 1 21 119 bmse000017 1 22 120 bmse000017 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _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' 6493.50649350649 bmse000017 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_1 bmse000017 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000017 1 2 bmse000017 1 3 bmse000017 1 4 bmse000017 1 5 bmse000017 1 6 bmse000017 1 7 bmse000017 1 8 bmse000017 1 9 bmse000017 1 10 bmse000017 1 11 bmse000017 1 12 bmse000017 1 13 bmse000017 1 14 bmse000017 1 15 bmse000017 1 16 bmse000017 1 17 bmse000017 1 18 bmse000017 1 19 bmse000017 1 20 bmse000017 1 21 bmse000017 1 22 bmse000017 1 23 bmse000017 1 24 bmse000017 1 25 bmse000017 1 26 bmse000017 1 27 bmse000017 1 28 bmse000017 1 29 bmse000017 1 30 bmse000017 1 31 bmse000017 1 32 bmse000017 1 33 bmse000017 1 34 bmse000017 1 35 bmse000017 1 36 bmse000017 1 37 bmse000017 1 38 bmse000017 1 39 bmse000017 1 40 bmse000017 1 41 bmse000017 1 42 bmse000017 1 43 bmse000017 1 44 bmse000017 1 45 bmse000017 1 46 bmse000017 1 47 bmse000017 1 48 bmse000017 1 49 bmse000017 1 50 bmse000017 1 51 bmse000017 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 5.75 Height bmse000017 1 2 5.69 Height bmse000017 1 3 2.02 Height bmse000017 1 4 2.01 Height bmse000017 1 5 2.85 Height bmse000017 1 6 2.94 Height bmse000017 1 7 1.08 Height bmse000017 1 8 1.90 Height bmse000017 1 9 2.06 Height bmse000017 1 10 2.33 Height bmse000017 1 11 1.92 Height bmse000017 1 12 2.52 Height bmse000017 1 13 2.42 Height bmse000017 1 14 3.00 Height bmse000017 1 15 6.05 Height bmse000017 1 16 1.92 Height bmse000017 1 17 1.65 Height bmse000017 1 18 3.96 Height bmse000017 1 19 4.12 Height bmse000017 1 20 5.51 Height bmse000017 1 21 2.50 Height bmse000017 1 22 4.67 Height bmse000017 1 23 1.81 Height bmse000017 1 24 1.97 Height bmse000017 1 25 1.82 Height bmse000017 1 26 2.41 Height bmse000017 1 27 1.99 Height bmse000017 1 28 1.63 Height bmse000017 1 29 2.76 Height bmse000017 1 30 3.05 Height bmse000017 1 31 3.34 Height bmse000017 1 32 3.36 Height bmse000017 1 33 4.53 Height bmse000017 1 34 3.64 Height bmse000017 1 35 1.64 Height bmse000017 1 36 1.77 Height bmse000017 1 37 1.73 Height bmse000017 1 38 4.70 Height bmse000017 1 39 4.21 Height bmse000017 1 40 2.52 Height bmse000017 1 41 4.10 Height bmse000017 1 42 2.82 Height bmse000017 1 43 1.60 Height bmse000017 1 44 1.37 Height bmse000017 1 45 2.98 Height bmse000017 1 46 4.78 Height bmse000017 1 47 2.19 Height bmse000017 1 48 1.97 Height bmse000017 1 49 2.36 Height bmse000017 1 50 2.15 Height bmse000017 1 51 1.75 Height bmse000017 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 5.4167 bmse000017 1 2 1 5.4090 bmse000017 1 3 1 5.2275 bmse000017 1 4 1 5.2200 bmse000017 1 5 1 4.6566 bmse000017 1 6 1 4.6407 bmse000017 1 7 1 3.9817 bmse000017 1 8 1 3.9631 bmse000017 1 9 1 3.9440 bmse000017 1 10 1 3.9185 bmse000017 1 11 1 3.9146 bmse000017 1 12 1 3.8937 bmse000017 1 13 1 3.8903 bmse000017 1 14 1 3.8583 bmse000017 1 15 1 3.8341 bmse000017 1 16 1 3.8187 bmse000017 1 17 1 3.8095 bmse000017 1 18 1 3.7818 bmse000017 1 19 1 3.7783 bmse000017 1 20 1 3.7669 bmse000017 1 21 1 3.7533 bmse000017 1 22 1 3.7457 bmse000017 1 23 1 3.7261 bmse000017 1 24 1 3.7217 bmse000017 1 25 1 3.7163 bmse000017 1 26 1 3.7109 bmse000017 1 27 1 3.7065 bmse000017 1 28 1 3.7024 bmse000017 1 29 1 3.6960 bmse000017 1 30 1 3.6919 bmse000017 1 31 1 3.6769 bmse000017 1 32 1 3.6587 bmse000017 1 33 1 3.6416 bmse000017 1 34 1 3.6239 bmse000017 1 35 1 3.6064 bmse000017 1 36 1 3.6029 bmse000017 1 37 1 3.5965 bmse000017 1 38 1 3.5879 bmse000017 1 39 1 3.5802 bmse000017 1 40 1 3.5750 bmse000017 1 41 1 3.5678 bmse000017 1 42 1 3.5603 bmse000017 1 43 1 3.5551 bmse000017 1 44 1 3.5474 bmse000017 1 45 1 3.4330 bmse000017 1 46 1 3.4141 bmse000017 1 47 1 3.3950 bmse000017 1 48 1 3.2846 bmse000017 1 49 1 3.2683 bmse000017 1 50 1 3.2658 bmse000017 1 51 1 3.2496 bmse000017 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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' 6493.50649350649 bmse000017 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_1 bmse000017 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000017 2 2 bmse000017 2 3 bmse000017 2 4 bmse000017 2 5 bmse000017 2 6 bmse000017 2 7 bmse000017 2 8 bmse000017 2 9 bmse000017 2 10 bmse000017 2 11 bmse000017 2 12 bmse000017 2 13 bmse000017 2 14 bmse000017 2 15 bmse000017 2 16 bmse000017 2 17 bmse000017 2 18 bmse000017 2 19 bmse000017 2 20 bmse000017 2 21 bmse000017 2 22 bmse000017 2 23 bmse000017 2 24 bmse000017 2 25 bmse000017 2 26 bmse000017 2 27 bmse000017 2 28 bmse000017 2 29 bmse000017 2 30 bmse000017 2 31 bmse000017 2 32 bmse000017 2 33 bmse000017 2 34 bmse000017 2 35 bmse000017 2 36 bmse000017 2 37 bmse000017 2 38 bmse000017 2 39 bmse000017 2 40 bmse000017 2 41 bmse000017 2 42 bmse000017 2 43 bmse000017 2 44 bmse000017 2 45 bmse000017 2 46 bmse000017 2 47 bmse000017 2 48 bmse000017 2 49 bmse000017 2 50 bmse000017 2 51 bmse000017 2 52 bmse000017 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 11.62 Height bmse000017 2 2 11.68 Height bmse000017 2 3 4.10 Height bmse000017 2 4 4.14 Height bmse000017 2 5 5.95 Height bmse000017 2 6 6.12 Height bmse000017 2 7 2.14 Height bmse000017 2 8 3.75 Height bmse000017 2 9 4.14 Height bmse000017 2 10 4.77 Height bmse000017 2 11 3.90 Height bmse000017 2 12 5.16 Height bmse000017 2 13 4.86 Height bmse000017 2 14 6.10 Height bmse000017 2 15 12.26 Height bmse000017 2 16 3.93 Height bmse000017 2 17 3.33 Height bmse000017 2 18 8.16 Height bmse000017 2 19 8.74 Height bmse000017 2 20 11.78 Height bmse000017 2 21 5.30 Height bmse000017 2 22 9.93 Height bmse000017 2 23 3.76 Height bmse000017 2 24 4.08 Height bmse000017 2 25 3.75 Height bmse000017 2 26 5.00 Height bmse000017 2 27 4.17 Height bmse000017 2 28 3.30 Height bmse000017 2 29 5.75 Height bmse000017 2 30 6.20 Height bmse000017 2 31 6.71 Height bmse000017 2 32 6.77 Height bmse000017 2 33 6.70 Height bmse000017 2 34 9.08 Height bmse000017 2 35 7.38 Height bmse000017 2 36 3.41 Height bmse000017 2 37 3.60 Height bmse000017 2 38 3.56 Height bmse000017 2 39 9.48 Height bmse000017 2 40 8.64 Height bmse000017 2 41 5.35 Height bmse000017 2 42 8.30 Height bmse000017 2 43 5.70 Height bmse000017 2 44 3.38 Height bmse000017 2 45 2.91 Height bmse000017 2 46 5.97 Height bmse000017 2 47 9.78 Height bmse000017 2 48 4.34 Height bmse000017 2 49 3.99 Height bmse000017 2 50 5.07 Height bmse000017 2 51 4.50 Height bmse000017 2 52 3.62 Height bmse000017 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 5.4164 bmse000017 2 2 1 5.4087 bmse000017 2 3 1 5.2272 bmse000017 2 4 1 5.2196 bmse000017 2 5 1 4.6563 bmse000017 2 6 1 4.6403 bmse000017 2 7 1 3.9815 bmse000017 2 8 1 3.9631 bmse000017 2 9 1 3.9438 bmse000017 2 10 1 3.9183 bmse000017 2 11 1 3.9146 bmse000017 2 12 1 3.8936 bmse000017 2 13 1 3.8902 bmse000017 2 14 1 3.8584 bmse000017 2 15 1 3.8341 bmse000017 2 16 1 3.8188 bmse000017 2 17 1 3.8096 bmse000017 2 18 1 3.7815 bmse000017 2 19 1 3.7781 bmse000017 2 20 1 3.7672 bmse000017 2 21 1 3.7532 bmse000017 2 22 1 3.7455 bmse000017 2 23 1 3.7258 bmse000017 2 24 1 3.7216 bmse000017 2 25 1 3.7161 bmse000017 2 26 1 3.7106 bmse000017 2 27 1 3.7065 bmse000017 2 28 1 3.7022 bmse000017 2 29 1 3.6957 bmse000017 2 30 1 3.6918 bmse000017 2 31 1 3.6765 bmse000017 2 32 1 3.6601 bmse000017 2 33 1 3.6582 bmse000017 2 34 1 3.6415 bmse000017 2 35 1 3.6238 bmse000017 2 36 1 3.6061 bmse000017 2 37 1 3.6027 bmse000017 2 38 1 3.5963 bmse000017 2 39 1 3.5876 bmse000017 2 40 1 3.5799 bmse000017 2 41 1 3.5748 bmse000017 2 42 1 3.5674 bmse000017 2 43 1 3.5601 bmse000017 2 44 1 3.5549 bmse000017 2 45 1 3.5472 bmse000017 2 46 1 3.4325 bmse000017 2 47 1 3.4138 bmse000017 2 48 1 3.3944 bmse000017 2 49 1 3.2842 bmse000017 2 50 1 3.2680 bmse000017 2 51 1 3.2654 bmse000017 2 52 1 3.2492 bmse000017 2 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 bmse000017 _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 3 _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' 6493.50649350649 bmse000017 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 1 $software_1 bmse000017 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000017 3 2 bmse000017 3 3 bmse000017 3 4 bmse000017 3 5 bmse000017 3 6 bmse000017 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000017 3 2 0.3 ? integration bmse000017 3 3 0.4 ? integration bmse000017 3 4 11 0.5 integration bmse000017 3 5 1 0.5 integration bmse000017 3 6 0.5 ? integration bmse000017 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 5.41 d bmse000017 3 2 1 5.22 d bmse000017 3 3 1 4.65 d bmse000017 3 4 1 3.76 m bmse000017 3 5 1 3.41 t bmse000017 3 6 1 3.27 t bmse000017 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_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.41 1 1 1 1 H37 bmse000017 3 2 1 5.22 1 1 1 1 H36 bmse000017 3 3 1 4.65 1 1 1 1 H36 bmse000017 3 4 1 3.76 1 1 1 1 H35 bmse000017 3 4 1 3.76 1 1 1 1 H29 bmse000017 3 4 1 3.76 1 1 1 1 H32 bmse000017 3 4 1 3.76 1 1 1 1 H33 bmse000017 3 4 1 3.76 1 1 1 1 H34 bmse000017 3 4 1 3.76 1 1 1 1 H28 bmse000017 3 4 1 3.76 1 1 1 1 H31 bmse000017 3 4 1 3.76 1 1 1 1 H30 bmse000017 3 5 1 3.41 1 1 1 1 H35 bmse000017 3 5 1 3.41 1 1 1 1 H29 bmse000017 3 5 1 3.41 1 1 1 1 H32 bmse000017 3 5 1 3.41 1 1 1 1 H33 bmse000017 3 5 1 3.41 1 1 1 1 H34 bmse000017 3 5 1 3.41 1 1 1 1 H28 bmse000017 3 5 1 3.41 1 1 1 1 H31 bmse000017 3 5 1 3.41 1 1 1 1 H30 bmse000017 3 6 1 3.27 1 1 1 1 H35 bmse000017 3 6 1 3.27 1 1 1 1 H29 bmse000017 3 6 1 3.27 1 1 1 1 H32 bmse000017 3 6 1 3.27 1 1 1 1 H33 bmse000017 3 6 1 3.27 1 1 1 1 H34 bmse000017 3 6 1 3.27 1 1 1 1 H28 bmse000017 3 6 1 3.27 1 1 1 1 H31 bmse000017 3 6 1 3.27 1 1 1 1 H30 bmse000017 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000017 3 2 bmse000017 3 3 bmse000017 3 4 bmse000017 3 5 bmse000017 3 6 bmse000017 3 7 bmse000017 3 8 bmse000017 3 9 bmse000017 3 10 bmse000017 3 11 bmse000017 3 12 bmse000017 3 13 bmse000017 3 14 bmse000017 3 15 bmse000017 3 16 bmse000017 3 17 bmse000017 3 18 bmse000017 3 19 bmse000017 3 20 bmse000017 3 21 bmse000017 3 22 bmse000017 3 23 bmse000017 3 24 bmse000017 3 25 bmse000017 3 26 bmse000017 3 27 bmse000017 3 28 bmse000017 3 29 bmse000017 3 30 bmse000017 3 31 bmse000017 3 32 bmse000017 3 33 bmse000017 3 34 bmse000017 3 35 bmse000017 3 36 bmse000017 3 37 bmse000017 3 38 bmse000017 3 39 bmse000017 3 40 bmse000017 3 41 bmse000017 3 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 77705080 Height bmse000017 3 2 78610128 Height bmse000017 3 3 26953816 Height bmse000017 3 4 27596184 Height bmse000017 3 5 36925524 Height bmse000017 3 6 38570620 Height bmse000017 3 7 12746050 Height bmse000017 3 8 25025074 Height bmse000017 3 9 27336860 Height bmse000017 3 10 32127544 Height bmse000017 3 11 34924568 Height bmse000017 3 12 41965608 Height bmse000017 3 13 84609008 Height bmse000017 3 14 26751930 Height bmse000017 3 15 22165404 Height bmse000017 3 16 9292880 Height bmse000017 3 17 62800656 Height bmse000017 3 18 92135392 Height bmse000017 3 19 39215560 Height bmse000017 3 20 68957296 Height bmse000017 3 21 27718494 Height bmse000017 3 22 29839940 Height bmse000017 3 23 35636656 Height bmse000017 3 24 40872588 Height bmse000017 3 25 43956028 Height bmse000017 3 26 47651800 Height bmse000017 3 27 49695080 Height bmse000017 3 28 65080960 Height bmse000017 3 29 45492736 Height bmse000017 3 30 25977260 Height bmse000017 3 31 63505192 Height bmse000017 3 32 61252832 Height bmse000017 3 33 55295304 Height bmse000017 3 34 40007816 Height bmse000017 3 35 18204330 Height bmse000017 3 36 39946228 Height bmse000017 3 37 65051008 Height bmse000017 3 38 29836440 Height bmse000017 3 39 24060718 Height bmse000017 3 40 33019808 Height bmse000017 3 41 21978900 Height bmse000017 3 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 5.414 bmse000017 3 2 1 5.406 bmse000017 3 3 1 5.226 bmse000017 3 4 1 5.219 bmse000017 3 5 1 4.656 bmse000017 3 6 1 4.640 bmse000017 3 7 1 3.979 bmse000017 3 8 1 3.961 bmse000017 3 9 1 3.942 bmse000017 3 10 1 3.916 bmse000017 3 11 1 3.891 bmse000017 3 12 1 3.857 bmse000017 3 13 1 3.832 bmse000017 3 14 1 3.817 bmse000017 3 15 1 3.808 bmse000017 3 16 1 3.792 bmse000017 3 17 1 3.777 bmse000017 3 18 1 3.765 bmse000017 3 19 1 3.751 bmse000017 3 20 1 3.744 bmse000017 3 21 1 3.724 bmse000017 3 22 1 3.720 bmse000017 3 23 1 3.709 bmse000017 3 24 1 3.694 bmse000017 3 25 1 3.690 bmse000017 3 26 1 3.675 bmse000017 3 27 1 3.657 bmse000017 3 28 1 3.640 bmse000017 3 29 1 3.622 bmse000017 3 30 1 3.602 bmse000017 3 31 1 3.587 bmse000017 3 32 1 3.579 bmse000017 3 33 1 3.566 bmse000017 3 34 1 3.559 bmse000017 3 35 1 3.546 bmse000017 3 36 1 3.431 bmse000017 3 37 1 3.412 bmse000017 3 38 1 3.393 bmse000017 3 39 1 3.283 bmse000017 3 40 1 3.266 bmse000017 3 41 1 3.248 bmse000017 3 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 bmse000017 _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 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' 29761.9047619048 bmse000017 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 1 $software_1 bmse000017 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000017 4 2 bmse000017 4 3 bmse000017 4 4 bmse000017 4 5 bmse000017 4 6 bmse000017 4 7 bmse000017 4 8 bmse000017 4 9 bmse000017 4 10 bmse000017 4 11 bmse000017 4 12 bmse000017 4 13 bmse000017 4 14 bmse000017 4 15 bmse000017 4 16 bmse000017 4 17 bmse000017 4 18 bmse000017 4 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 1 102.28 d bmse000017 4 2 1 98.49 ? bmse000017 4 3 1 94.61 ? bmse000017 4 4 1 79.49 ? bmse000017 4 5 1 79.29 ? bmse000017 4 6 1 78.96 ? bmse000017 4 7 1 77.28 ? bmse000017 4 8 1 76.73 ? bmse000017 4 9 1 75.98 ? bmse000017 4 10 1 75.56 d bmse000017 4 11 1 75.4 d bmse000017 4 12 1 74.42 d bmse000017 4 13 1 74.01 ? bmse000017 4 14 1 72.66 ? bmse000017 4 15 1 72.03 d bmse000017 4 16 1 63.45 t bmse000017 4 17 1 63.3 t bmse000017 4 18 1 63.17 t bmse000017 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_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 102.28 1 1 1 1 C12 bmse000017 4 2 1 98.49 1 1 1 1 C11 bmse000017 4 3 1 94.61 1 1 1 1 C11 bmse000017 4 4 1 79.49 1 1 1 1 C10 bmse000017 4 4 1 79.49 1 1 1 1 C9 bmse000017 4 4 1 79.49 1 1 1 1 C3 bmse000017 4 4 1 79.49 1 1 1 1 C6 bmse000017 4 4 1 79.49 1 1 1 1 C5 bmse000017 4 4 1 79.49 1 1 1 1 C4 bmse000017 4 4 1 79.49 1 1 1 1 C7 bmse000017 4 4 1 79.49 1 1 1 1 C8 bmse000017 4 5 1 79.29 1 1 1 1 C10 bmse000017 4 5 1 79.29 1 1 1 1 C9 bmse000017 4 5 1 79.29 1 1 1 1 C3 bmse000017 4 5 1 79.29 1 1 1 1 C6 bmse000017 4 5 1 79.29 1 1 1 1 C5 bmse000017 4 5 1 79.29 1 1 1 1 C4 bmse000017 4 5 1 79.29 1 1 1 1 C7 bmse000017 4 5 1 79.29 1 1 1 1 C8 bmse000017 4 6 1 78.96 1 1 1 1 C10 bmse000017 4 6 1 78.96 1 1 1 1 C9 bmse000017 4 6 1 78.96 1 1 1 1 C3 bmse000017 4 6 1 78.96 1 1 1 1 C6 bmse000017 4 6 1 78.96 1 1 1 1 C5 bmse000017 4 6 1 78.96 1 1 1 1 C4 bmse000017 4 6 1 78.96 1 1 1 1 C7 bmse000017 4 6 1 78.96 1 1 1 1 C8 bmse000017 4 7 1 77.28 1 1 1 1 C10 bmse000017 4 7 1 77.28 1 1 1 1 C9 bmse000017 4 7 1 77.28 1 1 1 1 C3 bmse000017 4 7 1 77.28 1 1 1 1 C6 bmse000017 4 7 1 77.28 1 1 1 1 C5 bmse000017 4 7 1 77.28 1 1 1 1 C4 bmse000017 4 7 1 77.28 1 1 1 1 C7 bmse000017 4 7 1 77.28 1 1 1 1 C8 bmse000017 4 8 1 76.73 1 1 1 1 C10 bmse000017 4 8 1 76.73 1 1 1 1 C9 bmse000017 4 8 1 76.73 1 1 1 1 C3 bmse000017 4 8 1 76.73 1 1 1 1 C6 bmse000017 4 8 1 76.73 1 1 1 1 C5 bmse000017 4 8 1 76.73 1 1 1 1 C4 bmse000017 4 8 1 76.73 1 1 1 1 C7 bmse000017 4 8 1 76.73 1 1 1 1 C8 bmse000017 4 9 1 75.98 1 1 1 1 C10 bmse000017 4 9 1 75.98 1 1 1 1 C9 bmse000017 4 9 1 75.98 1 1 1 1 C3 bmse000017 4 9 1 75.98 1 1 1 1 C6 bmse000017 4 9 1 75.98 1 1 1 1 C5 bmse000017 4 9 1 75.98 1 1 1 1 C4 bmse000017 4 9 1 75.98 1 1 1 1 C7 bmse000017 4 9 1 75.98 1 1 1 1 C8 bmse000017 4 10 1 75.56 1 1 1 1 C10 bmse000017 4 10 1 75.56 1 1 1 1 C9 bmse000017 4 10 1 75.56 1 1 1 1 C3 bmse000017 4 10 1 75.56 1 1 1 1 C6 bmse000017 4 10 1 75.56 1 1 1 1 C5 bmse000017 4 10 1 75.56 1 1 1 1 C4 bmse000017 4 10 1 75.56 1 1 1 1 C7 bmse000017 4 10 1 75.56 1 1 1 1 C8 bmse000017 4 11 1 75.4 1 1 1 1 C10 bmse000017 4 11 1 75.4 1 1 1 1 C9 bmse000017 4 11 1 75.4 1 1 1 1 C3 bmse000017 4 11 1 75.4 1 1 1 1 C6 bmse000017 4 11 1 75.4 1 1 1 1 C5 bmse000017 4 11 1 75.4 1 1 1 1 C4 bmse000017 4 11 1 75.4 1 1 1 1 C7 bmse000017 4 11 1 75.4 1 1 1 1 C8 bmse000017 4 12 1 74.42 1 1 1 1 C10 bmse000017 4 12 1 74.42 1 1 1 1 C9 bmse000017 4 12 1 74.42 1 1 1 1 C3 bmse000017 4 12 1 74.42 1 1 1 1 C6 bmse000017 4 12 1 74.42 1 1 1 1 C5 bmse000017 4 12 1 74.42 1 1 1 1 C4 bmse000017 4 12 1 74.42 1 1 1 1 C7 bmse000017 4 12 1 74.42 1 1 1 1 C8 bmse000017 4 13 1 74.01 1 1 1 1 C10 bmse000017 4 13 1 74.01 1 1 1 1 C9 bmse000017 4 13 1 74.01 1 1 1 1 C3 bmse000017 4 13 1 74.01 1 1 1 1 C6 bmse000017 4 13 1 74.01 1 1 1 1 C5 bmse000017 4 13 1 74.01 1 1 1 1 C4 bmse000017 4 13 1 74.01 1 1 1 1 C7 bmse000017 4 13 1 74.01 1 1 1 1 C8 bmse000017 4 14 1 72.66 1 1 1 1 C10 bmse000017 4 14 1 72.66 1 1 1 1 C9 bmse000017 4 14 1 72.66 1 1 1 1 C3 bmse000017 4 14 1 72.66 1 1 1 1 C6 bmse000017 4 14 1 72.66 1 1 1 1 C5 bmse000017 4 14 1 72.66 1 1 1 1 C4 bmse000017 4 14 1 72.66 1 1 1 1 C7 bmse000017 4 14 1 72.66 1 1 1 1 C8 bmse000017 4 15 1 72.03 1 1 1 1 C10 bmse000017 4 15 1 72.03 1 1 1 1 C9 bmse000017 4 15 1 72.03 1 1 1 1 C3 bmse000017 4 15 1 72.03 1 1 1 1 C6 bmse000017 4 15 1 72.03 1 1 1 1 C5 bmse000017 4 15 1 72.03 1 1 1 1 C4 bmse000017 4 15 1 72.03 1 1 1 1 C7 bmse000017 4 15 1 72.03 1 1 1 1 C8 bmse000017 4 16 1 63.45 1 1 1 1 C1 bmse000017 4 16 1 63.45 1 1 1 1 C2 bmse000017 4 17 1 63.3 1 1 1 1 C1 bmse000017 4 17 1 63.3 1 1 1 1 C2 bmse000017 4 18 1 63.17 1 1 1 1 C1 bmse000017 4 18 1 63.17 1 1 1 1 C2 bmse000017 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000017 4 2 bmse000017 4 3 bmse000017 4 4 bmse000017 4 5 bmse000017 4 6 bmse000017 4 7 bmse000017 4 8 bmse000017 4 9 bmse000017 4 10 bmse000017 4 11 bmse000017 4 12 bmse000017 4 13 bmse000017 4 14 bmse000017 4 15 bmse000017 4 16 bmse000017 4 17 bmse000017 4 18 bmse000017 4 19 bmse000017 4 20 bmse000017 4 21 bmse000017 4 22 bmse000017 4 23 bmse000017 4 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 75192424 Height bmse000017 4 2 113260312 Height bmse000017 4 3 127642816 Height bmse000017 4 4 64555368 Height bmse000017 4 5 75851368 Height bmse000017 4 6 123897864 Height bmse000017 4 7 127058160 Height bmse000017 4 8 126232112 Height bmse000017 4 9 95705912 Height bmse000017 4 10 78091120 Height bmse000017 4 11 81280448 Height bmse000017 4 12 107974464 Height bmse000017 4 13 121498960 Height bmse000017 4 14 67063680 Height bmse000017 4 15 73661240 Height bmse000017 4 16 114270248 Height bmse000017 4 17 76816976 Height bmse000017 4 18 80557216 Height bmse000017 4 19 75885512 Height bmse000017 4 20 98618816 Height bmse000017 4 21 83396912 Height bmse000017 4 22 56510692 Height bmse000017 4 23 141580160 Height bmse000017 4 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 1 102.339 bmse000017 4 2 1 102.255 bmse000017 4 3 1 98.511 bmse000017 4 4 1 94.633 bmse000017 4 5 1 79.509 bmse000017 4 6 1 79.308 bmse000017 4 7 1 78.976 bmse000017 4 8 1 77.301 bmse000017 4 9 1 76.738 bmse000017 4 10 1 75.997 bmse000017 4 11 1 75.594 bmse000017 4 12 1 75.561 bmse000017 4 13 1 75.429 bmse000017 4 14 1 75.394 bmse000017 4 15 1 74.490 bmse000017 4 16 1 74.396 bmse000017 4 17 1 74.035 bmse000017 4 18 1 72.682 bmse000017 4 19 1 72.059 bmse000017 4 20 1 72.041 bmse000017 4 21 1 63.465 bmse000017 4 22 1 63.317 bmse000017 4 23 1 63.184 bmse000017 4 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 bmse000017 _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 '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' 29761.9047619048 bmse000017 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 bmse000017 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000017 5 2 bmse000017 5 3 bmse000017 5 4 bmse000017 5 5 bmse000017 5 6 bmse000017 5 7 bmse000017 5 8 bmse000017 5 9 bmse000017 5 10 bmse000017 5 11 bmse000017 5 12 bmse000017 5 13 bmse000017 5 14 bmse000017 5 15 bmse000017 5 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 1 102.27 d bmse000017 5 2 1 98.49 ? bmse000017 5 3 1 94.61 ? bmse000017 5 4 1 79.48 ? bmse000017 5 5 1 79.28 ? bmse000017 5 6 1 78.95 ? bmse000017 5 7 1 77.28 ? bmse000017 5 8 1 76.72 ? bmse000017 5 9 1 75.97 ? bmse000017 5 10 1 75.56 d bmse000017 5 11 1 75.39 d bmse000017 5 12 1 74.42 d bmse000017 5 13 1 74.01 ? bmse000017 5 14 1 72.66 ? bmse000017 5 15 1 72.03 d bmse000017 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_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 102.27 1 1 1 1 C12 bmse000017 5 2 1 98.49 1 1 1 1 C11 bmse000017 5 3 1 94.61 1 1 1 1 C11 bmse000017 5 4 1 79.48 1 1 1 1 C10 bmse000017 5 4 1 79.48 1 1 1 1 C9 bmse000017 5 4 1 79.48 1 1 1 1 C3 bmse000017 5 4 1 79.48 1 1 1 1 C6 bmse000017 5 4 1 79.48 1 1 1 1 C5 bmse000017 5 4 1 79.48 1 1 1 1 C4 bmse000017 5 4 1 79.48 1 1 1 1 C7 bmse000017 5 4 1 79.48 1 1 1 1 C8 bmse000017 5 5 1 79.28 1 1 1 1 C10 bmse000017 5 5 1 79.28 1 1 1 1 C9 bmse000017 5 5 1 79.28 1 1 1 1 C3 bmse000017 5 5 1 79.28 1 1 1 1 C6 bmse000017 5 5 1 79.28 1 1 1 1 C5 bmse000017 5 5 1 79.28 1 1 1 1 C4 bmse000017 5 5 1 79.28 1 1 1 1 C7 bmse000017 5 5 1 79.28 1 1 1 1 C8 bmse000017 5 6 1 78.95 1 1 1 1 C10 bmse000017 5 6 1 78.95 1 1 1 1 C9 bmse000017 5 6 1 78.95 1 1 1 1 C3 bmse000017 5 6 1 78.95 1 1 1 1 C6 bmse000017 5 6 1 78.95 1 1 1 1 C5 bmse000017 5 6 1 78.95 1 1 1 1 C4 bmse000017 5 6 1 78.95 1 1 1 1 C7 bmse000017 5 6 1 78.95 1 1 1 1 C8 bmse000017 5 7 1 77.28 1 1 1 1 C10 bmse000017 5 7 1 77.28 1 1 1 1 C9 bmse000017 5 7 1 77.28 1 1 1 1 C3 bmse000017 5 7 1 77.28 1 1 1 1 C6 bmse000017 5 7 1 77.28 1 1 1 1 C5 bmse000017 5 7 1 77.28 1 1 1 1 C4 bmse000017 5 7 1 77.28 1 1 1 1 C7 bmse000017 5 7 1 77.28 1 1 1 1 C8 bmse000017 5 8 1 76.72 1 1 1 1 C10 bmse000017 5 8 1 76.72 1 1 1 1 C9 bmse000017 5 8 1 76.72 1 1 1 1 C3 bmse000017 5 8 1 76.72 1 1 1 1 C6 bmse000017 5 8 1 76.72 1 1 1 1 C5 bmse000017 5 8 1 76.72 1 1 1 1 C4 bmse000017 5 8 1 76.72 1 1 1 1 C7 bmse000017 5 8 1 76.72 1 1 1 1 C8 bmse000017 5 9 1 75.97 1 1 1 1 C10 bmse000017 5 9 1 75.97 1 1 1 1 C9 bmse000017 5 9 1 75.97 1 1 1 1 C3 bmse000017 5 9 1 75.97 1 1 1 1 C6 bmse000017 5 9 1 75.97 1 1 1 1 C5 bmse000017 5 9 1 75.97 1 1 1 1 C4 bmse000017 5 9 1 75.97 1 1 1 1 C7 bmse000017 5 9 1 75.97 1 1 1 1 C8 bmse000017 5 10 1 75.56 1 1 1 1 C10 bmse000017 5 10 1 75.56 1 1 1 1 C9 bmse000017 5 10 1 75.56 1 1 1 1 C3 bmse000017 5 10 1 75.56 1 1 1 1 C6 bmse000017 5 10 1 75.56 1 1 1 1 C5 bmse000017 5 10 1 75.56 1 1 1 1 C4 bmse000017 5 10 1 75.56 1 1 1 1 C7 bmse000017 5 10 1 75.56 1 1 1 1 C8 bmse000017 5 11 1 75.39 1 1 1 1 C10 bmse000017 5 11 1 75.39 1 1 1 1 C9 bmse000017 5 11 1 75.39 1 1 1 1 C3 bmse000017 5 11 1 75.39 1 1 1 1 C6 bmse000017 5 11 1 75.39 1 1 1 1 C5 bmse000017 5 11 1 75.39 1 1 1 1 C4 bmse000017 5 11 1 75.39 1 1 1 1 C7 bmse000017 5 11 1 75.39 1 1 1 1 C8 bmse000017 5 12 1 74.42 1 1 1 1 C10 bmse000017 5 12 1 74.42 1 1 1 1 C9 bmse000017 5 12 1 74.42 1 1 1 1 C3 bmse000017 5 12 1 74.42 1 1 1 1 C6 bmse000017 5 12 1 74.42 1 1 1 1 C5 bmse000017 5 12 1 74.42 1 1 1 1 C4 bmse000017 5 12 1 74.42 1 1 1 1 C7 bmse000017 5 12 1 74.42 1 1 1 1 C8 bmse000017 5 13 1 74.01 1 1 1 1 C10 bmse000017 5 13 1 74.01 1 1 1 1 C9 bmse000017 5 13 1 74.01 1 1 1 1 C3 bmse000017 5 13 1 74.01 1 1 1 1 C6 bmse000017 5 13 1 74.01 1 1 1 1 C5 bmse000017 5 13 1 74.01 1 1 1 1 C4 bmse000017 5 13 1 74.01 1 1 1 1 C7 bmse000017 5 13 1 74.01 1 1 1 1 C8 bmse000017 5 14 1 72.66 1 1 1 1 C10 bmse000017 5 14 1 72.66 1 1 1 1 C9 bmse000017 5 14 1 72.66 1 1 1 1 C3 bmse000017 5 14 1 72.66 1 1 1 1 C6 bmse000017 5 14 1 72.66 1 1 1 1 C5 bmse000017 5 14 1 72.66 1 1 1 1 C4 bmse000017 5 14 1 72.66 1 1 1 1 C7 bmse000017 5 14 1 72.66 1 1 1 1 C8 bmse000017 5 15 1 72.03 1 1 1 1 C10 bmse000017 5 15 1 72.03 1 1 1 1 C9 bmse000017 5 15 1 72.03 1 1 1 1 C3 bmse000017 5 15 1 72.03 1 1 1 1 C6 bmse000017 5 15 1 72.03 1 1 1 1 C5 bmse000017 5 15 1 72.03 1 1 1 1 C4 bmse000017 5 15 1 72.03 1 1 1 1 C7 bmse000017 5 15 1 72.03 1 1 1 1 C8 bmse000017 5 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 bmse000017 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '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' 29761.9047619048 bmse000017 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000017 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000017 6 2 bmse000017 6 3 bmse000017 6 4 bmse000017 6 5 bmse000017 6 6 bmse000017 6 7 bmse000017 6 8 bmse000017 6 9 bmse000017 6 10 bmse000017 6 11 bmse000017 6 12 bmse000017 6 13 bmse000017 6 14 bmse000017 6 15 bmse000017 6 16 bmse000017 6 17 bmse000017 6 18 bmse000017 6 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 1 102.28 d bmse000017 6 2 1 98.5 ? bmse000017 6 3 1 94.62 ? bmse000017 6 4 1 79.49 ? bmse000017 6 5 1 79.29 ? bmse000017 6 6 1 78.96 ? bmse000017 6 7 1 77.29 ? bmse000017 6 8 1 76.73 ? bmse000017 6 9 1 75.98 ? bmse000017 6 10 1 75.57 d bmse000017 6 11 1 75.4 d bmse000017 6 12 1 74.43 d bmse000017 6 13 1 74.02 ? bmse000017 6 14 1 72.67 ? bmse000017 6 15 1 72.04 d bmse000017 6 16 1 63.45 ? bmse000017 6 17 1 63.3 ? bmse000017 6 18 1 63.17 ? bmse000017 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 102.28 1 1 1 1 C12 bmse000017 6 2 1 98.5 1 1 1 1 C11 bmse000017 6 3 1 94.62 1 1 1 1 C11 bmse000017 6 4 1 79.49 1 1 1 1 C10 bmse000017 6 4 1 79.49 1 1 1 1 C9 bmse000017 6 4 1 79.49 1 1 1 1 C3 bmse000017 6 4 1 79.49 1 1 1 1 C6 bmse000017 6 4 1 79.49 1 1 1 1 C5 bmse000017 6 4 1 79.49 1 1 1 1 C4 bmse000017 6 4 1 79.49 1 1 1 1 C7 bmse000017 6 4 1 79.49 1 1 1 1 C8 bmse000017 6 5 1 79.29 1 1 1 1 C10 bmse000017 6 5 1 79.29 1 1 1 1 C9 bmse000017 6 5 1 79.29 1 1 1 1 C3 bmse000017 6 5 1 79.29 1 1 1 1 C6 bmse000017 6 5 1 79.29 1 1 1 1 C5 bmse000017 6 5 1 79.29 1 1 1 1 C4 bmse000017 6 5 1 79.29 1 1 1 1 C7 bmse000017 6 5 1 79.29 1 1 1 1 C8 bmse000017 6 6 1 78.96 1 1 1 1 C10 bmse000017 6 6 1 78.96 1 1 1 1 C9 bmse000017 6 6 1 78.96 1 1 1 1 C3 bmse000017 6 6 1 78.96 1 1 1 1 C6 bmse000017 6 6 1 78.96 1 1 1 1 C5 bmse000017 6 6 1 78.96 1 1 1 1 C4 bmse000017 6 6 1 78.96 1 1 1 1 C7 bmse000017 6 6 1 78.96 1 1 1 1 C8 bmse000017 6 7 1 77.29 1 1 1 1 C10 bmse000017 6 7 1 77.29 1 1 1 1 C9 bmse000017 6 7 1 77.29 1 1 1 1 C3 bmse000017 6 7 1 77.29 1 1 1 1 C6 bmse000017 6 7 1 77.29 1 1 1 1 C5 bmse000017 6 7 1 77.29 1 1 1 1 C4 bmse000017 6 7 1 77.29 1 1 1 1 C7 bmse000017 6 7 1 77.29 1 1 1 1 C8 bmse000017 6 8 1 76.73 1 1 1 1 C10 bmse000017 6 8 1 76.73 1 1 1 1 C9 bmse000017 6 8 1 76.73 1 1 1 1 C3 bmse000017 6 8 1 76.73 1 1 1 1 C6 bmse000017 6 8 1 76.73 1 1 1 1 C5 bmse000017 6 8 1 76.73 1 1 1 1 C4 bmse000017 6 8 1 76.73 1 1 1 1 C7 bmse000017 6 8 1 76.73 1 1 1 1 C8 bmse000017 6 9 1 75.98 1 1 1 1 C10 bmse000017 6 9 1 75.98 1 1 1 1 C9 bmse000017 6 9 1 75.98 1 1 1 1 C3 bmse000017 6 9 1 75.98 1 1 1 1 C6 bmse000017 6 9 1 75.98 1 1 1 1 C5 bmse000017 6 9 1 75.98 1 1 1 1 C4 bmse000017 6 9 1 75.98 1 1 1 1 C7 bmse000017 6 9 1 75.98 1 1 1 1 C8 bmse000017 6 10 1 75.57 1 1 1 1 C10 bmse000017 6 10 1 75.57 1 1 1 1 C9 bmse000017 6 10 1 75.57 1 1 1 1 C3 bmse000017 6 10 1 75.57 1 1 1 1 C6 bmse000017 6 10 1 75.57 1 1 1 1 C5 bmse000017 6 10 1 75.57 1 1 1 1 C4 bmse000017 6 10 1 75.57 1 1 1 1 C7 bmse000017 6 10 1 75.57 1 1 1 1 C8 bmse000017 6 11 1 75.4 1 1 1 1 C10 bmse000017 6 11 1 75.4 1 1 1 1 C9 bmse000017 6 11 1 75.4 1 1 1 1 C3 bmse000017 6 11 1 75.4 1 1 1 1 C6 bmse000017 6 11 1 75.4 1 1 1 1 C5 bmse000017 6 11 1 75.4 1 1 1 1 C4 bmse000017 6 11 1 75.4 1 1 1 1 C7 bmse000017 6 11 1 75.4 1 1 1 1 C8 bmse000017 6 12 1 74.43 1 1 1 1 C10 bmse000017 6 12 1 74.43 1 1 1 1 C9 bmse000017 6 12 1 74.43 1 1 1 1 C3 bmse000017 6 12 1 74.43 1 1 1 1 C6 bmse000017 6 12 1 74.43 1 1 1 1 C5 bmse000017 6 12 1 74.43 1 1 1 1 C4 bmse000017 6 12 1 74.43 1 1 1 1 C7 bmse000017 6 12 1 74.43 1 1 1 1 C8 bmse000017 6 13 1 74.02 1 1 1 1 C10 bmse000017 6 13 1 74.02 1 1 1 1 C9 bmse000017 6 13 1 74.02 1 1 1 1 C3 bmse000017 6 13 1 74.02 1 1 1 1 C6 bmse000017 6 13 1 74.02 1 1 1 1 C5 bmse000017 6 13 1 74.02 1 1 1 1 C4 bmse000017 6 13 1 74.02 1 1 1 1 C7 bmse000017 6 13 1 74.02 1 1 1 1 C8 bmse000017 6 14 1 72.67 1 1 1 1 C10 bmse000017 6 14 1 72.67 1 1 1 1 C9 bmse000017 6 14 1 72.67 1 1 1 1 C3 bmse000017 6 14 1 72.67 1 1 1 1 C6 bmse000017 6 14 1 72.67 1 1 1 1 C5 bmse000017 6 14 1 72.67 1 1 1 1 C4 bmse000017 6 14 1 72.67 1 1 1 1 C7 bmse000017 6 14 1 72.67 1 1 1 1 C8 bmse000017 6 15 1 72.04 1 1 1 1 C10 bmse000017 6 15 1 72.04 1 1 1 1 C9 bmse000017 6 15 1 72.04 1 1 1 1 C3 bmse000017 6 15 1 72.04 1 1 1 1 C6 bmse000017 6 15 1 72.04 1 1 1 1 C5 bmse000017 6 15 1 72.04 1 1 1 1 C4 bmse000017 6 15 1 72.04 1 1 1 1 C7 bmse000017 6 15 1 72.04 1 1 1 1 C8 bmse000017 6 16 1 63.45 1 1 1 1 C1 bmse000017 6 16 1 63.45 1 1 1 1 C2 bmse000017 6 17 1 63.3 1 1 1 1 C1 bmse000017 6 17 1 63.3 1 1 1 1 C2 bmse000017 6 18 1 63.17 1 1 1 1 C1 bmse000017 6 18 1 63.17 1 1 1 1 C2 bmse000017 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 7 _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 8 _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' 6493.50649350649 bmse000017 7 2 C 13 'Full C' 18854.049891114 bmse000017 7 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 bmse000017 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000017 7 2 bmse000017 7 3 bmse000017 7 4 bmse000017 7 5 bmse000017 7 6 bmse000017 7 7 bmse000017 7 8 bmse000017 7 9 bmse000017 7 10 bmse000017 7 11 bmse000017 7 12 bmse000017 7 13 bmse000017 7 14 bmse000017 7 15 bmse000017 7 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 5.41 1JCH bmse000017 7 1 2 102.29 1JCH bmse000017 7 2 1 4.65 1JCH bmse000017 7 2 2 98.46 1JCH bmse000017 7 3 1 5.22 1JCH bmse000017 7 3 2 94.62 1JCH bmse000017 7 4 1 3.76 1JCH bmse000017 7 4 2 78.96 1JCH bmse000017 7 5 1 3.64 1JCH bmse000017 7 5 2 79.37 1JCH bmse000017 7 6 1 3.27 1JCH bmse000017 7 6 2 76.73 1JCH bmse000017 7 7 1 3.6 1JCH bmse000017 7 7 2 77.25 1JCH bmse000017 7 8 1 3.96 1JCH bmse000017 7 8 2 76.01 1JCH bmse000017 7 9 1 3.7 1JCH bmse000017 7 9 2 75.44 1JCH bmse000017 7 10 1 3.57 1JCH bmse000017 7 10 2 74.3 1JCH bmse000017 7 11 1 3.93 1JCH bmse000017 7 11 2 72.64 1JCH bmse000017 7 12 1 3.41 1JCH bmse000017 7 12 2 72.07 1JCH bmse000017 7 13 1 3.9 1JCH bmse000017 7 13 ? 63.42 1JCH bmse000017 7 14 1 3.84 1JCH bmse000017 7 14 ? 63.31 1JCH bmse000017 7 15 1 3.76 1JCH bmse000017 7 15 ? 63.31 1JCH bmse000017 7 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_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.41 1 1 1 1 H37 bmse000017 7 1 2 102.29 1 1 1 1 C12 bmse000017 7 2 1 4.65 1 1 1 1 H36 bmse000017 7 2 2 98.46 1 1 1 1 C11 bmse000017 7 3 1 5.22 1 1 1 1 H36 bmse000017 7 3 2 94.62 1 1 1 1 C11 bmse000017 7 4 1 3.76 1 1 1 1 H35 bmse000017 7 4 1 3.76 1 1 1 1 H29 bmse000017 7 4 1 3.76 1 1 1 1 H32 bmse000017 7 4 1 3.76 1 1 1 1 H33 bmse000017 7 4 1 3.76 1 1 1 1 H34 bmse000017 7 4 1 3.76 1 1 1 1 H28 bmse000017 7 4 1 3.76 1 1 1 1 H31 bmse000017 7 4 1 3.76 1 1 1 1 H30 bmse000017 7 4 2 78.96 1 1 1 1 C10 bmse000017 7 4 2 78.96 1 1 1 1 C9 bmse000017 7 4 2 78.96 1 1 1 1 C3 bmse000017 7 4 2 78.96 1 1 1 1 C6 bmse000017 7 4 2 78.96 1 1 1 1 C5 bmse000017 7 4 2 78.96 1 1 1 1 C4 bmse000017 7 4 2 78.96 1 1 1 1 C7 bmse000017 7 4 2 78.96 1 1 1 1 C8 bmse000017 7 5 1 3.64 1 1 1 1 H35 bmse000017 7 5 1 3.64 1 1 1 1 H29 bmse000017 7 5 1 3.64 1 1 1 1 H32 bmse000017 7 5 1 3.64 1 1 1 1 H33 bmse000017 7 5 1 3.64 1 1 1 1 H34 bmse000017 7 5 1 3.64 1 1 1 1 H28 bmse000017 7 5 1 3.64 1 1 1 1 H31 bmse000017 7 5 1 3.64 1 1 1 1 H30 bmse000017 7 5 2 79.37 1 1 1 1 C10 bmse000017 7 5 2 79.37 1 1 1 1 C9 bmse000017 7 5 2 79.37 1 1 1 1 C3 bmse000017 7 5 2 79.37 1 1 1 1 C6 bmse000017 7 5 2 79.37 1 1 1 1 C5 bmse000017 7 5 2 79.37 1 1 1 1 C4 bmse000017 7 5 2 79.37 1 1 1 1 C7 bmse000017 7 5 2 79.37 1 1 1 1 C8 bmse000017 7 6 1 3.27 1 1 1 1 H35 bmse000017 7 6 1 3.27 1 1 1 1 H29 bmse000017 7 6 1 3.27 1 1 1 1 H32 bmse000017 7 6 1 3.27 1 1 1 1 H33 bmse000017 7 6 1 3.27 1 1 1 1 H34 bmse000017 7 6 1 3.27 1 1 1 1 H28 bmse000017 7 6 1 3.27 1 1 1 1 H31 bmse000017 7 6 1 3.27 1 1 1 1 H30 bmse000017 7 6 2 76.73 1 1 1 1 C10 bmse000017 7 6 2 76.73 1 1 1 1 C9 bmse000017 7 6 2 76.73 1 1 1 1 C3 bmse000017 7 6 2 76.73 1 1 1 1 C6 bmse000017 7 6 2 76.73 1 1 1 1 C5 bmse000017 7 6 2 76.73 1 1 1 1 C4 bmse000017 7 6 2 76.73 1 1 1 1 C7 bmse000017 7 6 2 76.73 1 1 1 1 C8 bmse000017 7 7 1 3.6 1 1 1 1 H35 bmse000017 7 7 1 3.6 1 1 1 1 H29 bmse000017 7 7 1 3.6 1 1 1 1 H32 bmse000017 7 7 1 3.6 1 1 1 1 H33 bmse000017 7 7 1 3.6 1 1 1 1 H34 bmse000017 7 7 1 3.6 1 1 1 1 H28 bmse000017 7 7 1 3.6 1 1 1 1 H31 bmse000017 7 7 1 3.6 1 1 1 1 H30 bmse000017 7 7 2 77.25 1 1 1 1 C10 bmse000017 7 7 2 77.25 1 1 1 1 C9 bmse000017 7 7 2 77.25 1 1 1 1 C3 bmse000017 7 7 2 77.25 1 1 1 1 C6 bmse000017 7 7 2 77.25 1 1 1 1 C5 bmse000017 7 7 2 77.25 1 1 1 1 C4 bmse000017 7 7 2 77.25 1 1 1 1 C7 bmse000017 7 7 2 77.25 1 1 1 1 C8 bmse000017 7 8 1 3.96 1 1 1 1 H35 bmse000017 7 8 1 3.96 1 1 1 1 H29 bmse000017 7 8 1 3.96 1 1 1 1 H32 bmse000017 7 8 1 3.96 1 1 1 1 H33 bmse000017 7 8 1 3.96 1 1 1 1 H34 bmse000017 7 8 1 3.96 1 1 1 1 H28 bmse000017 7 8 1 3.96 1 1 1 1 H31 bmse000017 7 8 1 3.96 1 1 1 1 H30 bmse000017 7 8 2 76.01 1 1 1 1 C10 bmse000017 7 8 2 76.01 1 1 1 1 C9 bmse000017 7 8 2 76.01 1 1 1 1 C3 bmse000017 7 8 2 76.01 1 1 1 1 C6 bmse000017 7 8 2 76.01 1 1 1 1 C5 bmse000017 7 8 2 76.01 1 1 1 1 C4 bmse000017 7 8 2 76.01 1 1 1 1 C7 bmse000017 7 8 2 76.01 1 1 1 1 C8 bmse000017 7 9 1 3.7 1 1 1 1 H35 bmse000017 7 9 1 3.7 1 1 1 1 H29 bmse000017 7 9 1 3.7 1 1 1 1 H32 bmse000017 7 9 1 3.7 1 1 1 1 H33 bmse000017 7 9 1 3.7 1 1 1 1 H34 bmse000017 7 9 1 3.7 1 1 1 1 H28 bmse000017 7 9 1 3.7 1 1 1 1 H31 bmse000017 7 9 1 3.7 1 1 1 1 H30 bmse000017 7 9 2 75.44 1 1 1 1 C10 bmse000017 7 9 2 75.44 1 1 1 1 C9 bmse000017 7 9 2 75.44 1 1 1 1 C3 bmse000017 7 9 2 75.44 1 1 1 1 C6 bmse000017 7 9 2 75.44 1 1 1 1 C5 bmse000017 7 9 2 75.44 1 1 1 1 C4 bmse000017 7 9 2 75.44 1 1 1 1 C7 bmse000017 7 9 2 75.44 1 1 1 1 C8 bmse000017 7 10 1 3.57 1 1 1 1 H35 bmse000017 7 10 1 3.57 1 1 1 1 H29 bmse000017 7 10 1 3.57 1 1 1 1 H32 bmse000017 7 10 1 3.57 1 1 1 1 H33 bmse000017 7 10 1 3.57 1 1 1 1 H34 bmse000017 7 10 1 3.57 1 1 1 1 H28 bmse000017 7 10 1 3.57 1 1 1 1 H31 bmse000017 7 10 1 3.57 1 1 1 1 H30 bmse000017 7 10 2 74.3 1 1 1 1 C10 bmse000017 7 10 2 74.3 1 1 1 1 C9 bmse000017 7 10 2 74.3 1 1 1 1 C3 bmse000017 7 10 2 74.3 1 1 1 1 C6 bmse000017 7 10 2 74.3 1 1 1 1 C5 bmse000017 7 10 2 74.3 1 1 1 1 C4 bmse000017 7 10 2 74.3 1 1 1 1 C7 bmse000017 7 10 2 74.3 1 1 1 1 C8 bmse000017 7 11 1 3.93 1 1 1 1 H35 bmse000017 7 11 1 3.93 1 1 1 1 H29 bmse000017 7 11 1 3.93 1 1 1 1 H32 bmse000017 7 11 1 3.93 1 1 1 1 H33 bmse000017 7 11 1 3.93 1 1 1 1 H34 bmse000017 7 11 1 3.93 1 1 1 1 H28 bmse000017 7 11 1 3.93 1 1 1 1 H31 bmse000017 7 11 1 3.93 1 1 1 1 H30 bmse000017 7 11 2 72.64 1 1 1 1 C10 bmse000017 7 11 2 72.64 1 1 1 1 C9 bmse000017 7 11 2 72.64 1 1 1 1 C3 bmse000017 7 11 2 72.64 1 1 1 1 C6 bmse000017 7 11 2 72.64 1 1 1 1 C5 bmse000017 7 11 2 72.64 1 1 1 1 C4 bmse000017 7 11 2 72.64 1 1 1 1 C7 bmse000017 7 11 2 72.64 1 1 1 1 C8 bmse000017 7 12 1 3.41 1 1 1 1 H35 bmse000017 7 12 1 3.41 1 1 1 1 H29 bmse000017 7 12 1 3.41 1 1 1 1 H32 bmse000017 7 12 1 3.41 1 1 1 1 H33 bmse000017 7 12 1 3.41 1 1 1 1 H34 bmse000017 7 12 1 3.41 1 1 1 1 H28 bmse000017 7 12 1 3.41 1 1 1 1 H31 bmse000017 7 12 1 3.41 1 1 1 1 H30 bmse000017 7 12 2 72.07 1 1 1 1 C10 bmse000017 7 12 2 72.07 1 1 1 1 C9 bmse000017 7 12 2 72.07 1 1 1 1 C3 bmse000017 7 12 2 72.07 1 1 1 1 C6 bmse000017 7 12 2 72.07 1 1 1 1 C5 bmse000017 7 12 2 72.07 1 1 1 1 C4 bmse000017 7 12 2 72.07 1 1 1 1 C7 bmse000017 7 12 2 72.07 1 1 1 1 C8 bmse000017 7 13 1 3.9 1 1 1 1 H26 bmse000017 7 13 1 3.9 1 1 1 1 H27 bmse000017 7 13 1 3.9 1 1 1 1 H24 bmse000017 7 13 1 3.9 1 1 1 1 H25 bmse000017 7 13 ? 63.42 1 1 1 1 ? bmse000017 7 14 1 3.84 1 1 1 1 H26 bmse000017 7 14 1 3.84 1 1 1 1 H27 bmse000017 7 14 1 3.84 1 1 1 1 H24 bmse000017 7 14 1 3.84 1 1 1 1 H25 bmse000017 7 14 ? 63.31 1 1 1 1 ? bmse000017 7 15 1 3.76 1 1 1 1 H26 bmse000017 7 15 1 3.76 1 1 1 1 H27 bmse000017 7 15 1 3.76 1 1 1 1 H24 bmse000017 7 15 1 3.76 1 1 1 1 H25 bmse000017 7 15 ? 63.31 1 1 1 1 ? bmse000017 7 stop_ save_