data_bmse000065 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000065 _Entry.Title lactose _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/BMSE000065 _Entry.BMRB_internal_directory_name lactose 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. ? bmse000065 2 Mark Anderson M. E. bmse000065 3 John Markley J. L. bmse000065 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 bmse000065 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000065 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 106 bmse000065 '1H chemical shifts' 51 bmse000065 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' bmse000065 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000065 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000065 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000065 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000065 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000065 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000065 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000065 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000065 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000065 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000065 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000065 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000065 14 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000065 15 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000065 16 . . 2011-04-26 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000065 17 . . 2011-04-26 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000065 18 . . 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000065 19 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000065 20 . . 2011-10-13 2006-02-23 update Author 'removed previous spectral peaks' bmse000065 21 . . 2011-10-13 2006-02-23 update Author 'Assignments by na ?' bmse000065 22 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000065 23 . . 2012-03-28 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000065 24 . . 2012-03-28 2006-02-23 update BMRB 'Updating or adding transitions and assignments - again' bmse000065 25 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000065 26 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000065 27 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000065 28 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000065 29 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000065 30 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164911 to database loop' bmse000065 31 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000065 32 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000065 33 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000065 34 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000065 35 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000065 36 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000065 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000065 _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. bmse000065 1 2 T. Barrett T. ? bmse000065 1 3 D. Benson D. A. bmse000065 1 4 S. Bryant S. H. bmse000065 1 5 K. Canese K. ? bmse000065 1 6 V. Chetvenin V. ? bmse000065 1 7 D. Church D. M. bmse000065 1 8 M. DiCuccio M. ? bmse000065 1 9 R. Edgar R. ? bmse000065 1 10 S. Federhen S. ? bmse000065 1 11 L. Geer L. Y. bmse000065 1 12 W. Helmberg W. ? bmse000065 1 13 Y. Kapustin Y. ? bmse000065 1 14 D. Kenton D. L. bmse000065 1 15 O. Khovayko O. ? bmse000065 1 16 D. Lipman D. J. bmse000065 1 17 T. Madden T. L. bmse000065 1 18 D. Maglott D. R. bmse000065 1 19 J. Ostell J. ? bmse000065 1 20 K. Pruitt K. D. bmse000065 1 21 G. Schuler G. D. bmse000065 1 22 L. Schriml L. M. bmse000065 1 23 E. Sequeira E. ? bmse000065 1 24 S. Sherry S. T. bmse000065 1 25 K. Sirotkin K. ? bmse000065 1 26 A. Souvorov A. ? bmse000065 1 27 G. Starchenko G. ? bmse000065 1 28 T. Suzek T. O. bmse000065 1 29 R. Tatusov R. ? bmse000065 1 30 T. Tatusova T. A. bmse000065 1 31 L. Bagner L. ? bmse000065 1 32 E. Yaschenko E. ? bmse000065 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000065 _Assembly.ID 1 _Assembly.Name Lactose _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 lactose 1 $lactose yes native no no bmse000065 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lactose _Entity.Sf_category entity _Entity.Sf_framecode lactose _Entity.Entry_ID bmse000065 _Entity.ID 1 _Entity.Name Lactose _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 bmse000065 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 bmse000065 _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 $lactose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000065 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 bmse000065 _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 $lactose 'chemical synthesis' bmse000065 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 bmse000065 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Lactose _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 bmse000065.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000065.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 1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose synonym bmse000065 1 'Milk sugar' synonym bmse000065 1 alpha-Lactose synonym bmse000065 1 Lactose synonym bmse000065 1 'alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-' synonym bmse000065 1 4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose synonym bmse000065 1 'Anhydrous lactose' synonym bmse000065 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 bmse000065 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 bmse000065 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,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol ; IUPAC bmse000065 1 ; (2R,3S,4S,5R,6S)-2-methylol-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000065 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000065 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000065 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 bmse000065 1 canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmse000065 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 C12 C 6.0010 -1.0000 1 bmse000065 1 C9 C 6.0010 -2.0000 2 bmse000065 1 C6 C 5.1350 -2.5000 3 bmse000065 1 C5 C 4.2690 -2.0000 4 bmse000065 1 C3 C 4.2690 -1.0000 5 bmse000065 1 C1 C 3.4030 -0.5000 6 bmse000065 1 O23 O 6.8671 -0.5000 7 bmse000065 1 O19 O 6.8671 -2.5000 8 bmse000065 1 O16 O 5.1350 -3.5000 9 bmse000065 1 O15 O 3.4030 -2.5000 10 bmse000065 1 O22 O 5.1350 -0.5000 11 bmse000065 1 O13 O 2.5369 -1.0000 12 bmse000065 1 C11 C 6.8671 2.5000 13 bmse000065 1 C8 C 7.7331 2.0000 14 bmse000065 1 C7 C 7.7331 1.0000 15 bmse000065 1 C10 C 6.8671 0.5000 16 bmse000065 1 C4 C 6.0010 1.0000 17 bmse000065 1 C2 C 5.1350 0.5000 18 bmse000065 1 O20 O 6.8671 3.5000 19 bmse000065 1 O18 O 8.5991 2.5000 20 bmse000065 1 O17 O 8.5991 0.5000 21 bmse000065 1 O21 O 6.0010 2.0000 22 bmse000065 1 O14 O 4.2690 1.0000 23 bmse000065 1 H37 H 6.5380 -1.3100 24 bmse000065 1 H34 H 6.5380 -1.6900 25 bmse000065 1 H31 H 5.6719 -2.8100 26 bmse000065 1 H30 H 4.2690 -2.6200 27 bmse000065 1 H28 H 4.2690 -0.3800 28 bmse000065 1 H24 H 3.8015 -0.0251 29 bmse000065 1 H25 H 3.0044 -0.0251 30 bmse000065 1 H44 H 6.8671 -3.1200 31 bmse000065 1 H41 H 4.5981 -3.8100 32 bmse000065 1 H40 H 3.4030 -3.1200 33 bmse000065 1 H38 H 2.0000 -0.6900 34 bmse000065 1 H36 H 7.4040 2.8100 35 bmse000065 1 H33 H 7.7331 2.6200 36 bmse000065 1 H32 H 7.7331 0.3800 37 bmse000065 1 H35 H 6.3301 0.1900 38 bmse000065 1 H29 H 5.4641 1.3100 39 bmse000065 1 H26 H 4.7365 0.0251 40 bmse000065 1 H27 H 5.5335 0.0251 41 bmse000065 1 H45 H 6.3301 3.8100 42 bmse000065 1 H43 H 8.5991 3.1200 43 bmse000065 1 H42 H 9.1360 0.8100 44 bmse000065 1 H39 H 4.2690 1.6200 45 bmse000065 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C12 C1 BMRB bmse000065 1 C9 C2 BMRB bmse000065 1 C6 C3 BMRB bmse000065 1 C5 C4 BMRB bmse000065 1 C3 C5 BMRB bmse000065 1 C1 C6 BMRB bmse000065 1 O23 O7 BMRB bmse000065 1 O19 O8 BMRB bmse000065 1 O16 O9 BMRB bmse000065 1 O15 O10 BMRB bmse000065 1 O22 O11 BMRB bmse000065 1 O13 O12 BMRB bmse000065 1 C11 C13 BMRB bmse000065 1 C8 C14 BMRB bmse000065 1 C7 C15 BMRB bmse000065 1 C10 C16 BMRB bmse000065 1 C4 C17 BMRB bmse000065 1 C2 C18 BMRB bmse000065 1 O20 O19 BMRB bmse000065 1 O18 O20 BMRB bmse000065 1 O17 O21 BMRB bmse000065 1 O21 O22 BMRB bmse000065 1 O14 O23 BMRB bmse000065 1 H37 H24 BMRB bmse000065 1 H34 H25 BMRB bmse000065 1 H31 H26 BMRB bmse000065 1 H30 H27 BMRB bmse000065 1 H28 H28 BMRB bmse000065 1 H24 H29 BMRB bmse000065 1 H25 H30 BMRB bmse000065 1 H44 H31 BMRB bmse000065 1 H41 H32 BMRB bmse000065 1 H40 H33 BMRB bmse000065 1 H38 H34 BMRB bmse000065 1 H36 H35 BMRB bmse000065 1 H33 H36 BMRB bmse000065 1 H32 H37 BMRB bmse000065 1 H35 H38 BMRB bmse000065 1 H29 H39 BMRB bmse000065 1 H26 H40 BMRB bmse000065 1 H27 H41 BMRB bmse000065 1 H45 H42 BMRB bmse000065 1 H43 H43 BMRB bmse000065 1 H42 H44 BMRB bmse000065 1 H39 H45 BMRB bmse000065 1 C12 C12 ALATIS bmse000065 1 C9 C9 ALATIS bmse000065 1 C6 C6 ALATIS bmse000065 1 C5 C5 ALATIS bmse000065 1 C3 C3 ALATIS bmse000065 1 C1 C1 ALATIS bmse000065 1 O23 O23 ALATIS bmse000065 1 O19 O19 ALATIS bmse000065 1 O16 O16 ALATIS bmse000065 1 O15 O15 ALATIS bmse000065 1 O22 O22 ALATIS bmse000065 1 O13 O13 ALATIS bmse000065 1 C11 C11 ALATIS bmse000065 1 C8 C8 ALATIS bmse000065 1 C7 C7 ALATIS bmse000065 1 C10 C10 ALATIS bmse000065 1 C4 C4 ALATIS bmse000065 1 C2 C2 ALATIS bmse000065 1 O20 O20 ALATIS bmse000065 1 O18 O18 ALATIS bmse000065 1 O17 O17 ALATIS bmse000065 1 O21 O21 ALATIS bmse000065 1 O14 O14 ALATIS bmse000065 1 H37 H37 ALATIS bmse000065 1 H34 H34 ALATIS bmse000065 1 H31 H31 ALATIS bmse000065 1 H30 H30 ALATIS bmse000065 1 H28 H28 ALATIS bmse000065 1 H24 H24 ALATIS bmse000065 1 H25 H25 ALATIS bmse000065 1 H44 H44 ALATIS bmse000065 1 H41 H41 ALATIS bmse000065 1 H40 H40 ALATIS bmse000065 1 H38 H38 ALATIS bmse000065 1 H36 H36 ALATIS bmse000065 1 H33 H33 ALATIS bmse000065 1 H32 H32 ALATIS bmse000065 1 H35 H35 ALATIS bmse000065 1 H29 H29 ALATIS bmse000065 1 H26 H26 ALATIS bmse000065 1 H27 H27 ALATIS bmse000065 1 H45 H45 ALATIS bmse000065 1 H43 H43 ALATIS bmse000065 1 H42 H42 ALATIS bmse000065 1 H39 H39 ALATIS bmse000065 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 C12 C9 bmse000065 1 2 covalent SING C12 O23 bmse000065 1 3 covalent SING C12 O22 bmse000065 1 4 covalent SING C12 H37 bmse000065 1 5 covalent SING C9 C6 bmse000065 1 6 covalent SING C9 O19 bmse000065 1 7 covalent SING C9 H34 bmse000065 1 8 covalent SING C6 C5 bmse000065 1 9 covalent SING C6 O16 bmse000065 1 10 covalent SING C6 H31 bmse000065 1 11 covalent SING C5 C3 bmse000065 1 12 covalent SING C5 O15 bmse000065 1 13 covalent SING C5 H30 bmse000065 1 14 covalent SING C3 C1 bmse000065 1 15 covalent SING C3 O22 bmse000065 1 16 covalent SING C3 H28 bmse000065 1 17 covalent SING C1 O13 bmse000065 1 18 covalent SING C1 H24 bmse000065 1 19 covalent SING C1 H25 bmse000065 1 20 covalent SING O23 C10 bmse000065 1 21 covalent SING O19 H44 bmse000065 1 22 covalent SING O16 H41 bmse000065 1 23 covalent SING O15 H40 bmse000065 1 24 covalent SING O13 H38 bmse000065 1 25 covalent SING C11 C8 bmse000065 1 26 covalent SING C11 O20 bmse000065 1 27 covalent SING C11 O21 bmse000065 1 28 covalent SING C11 H36 bmse000065 1 29 covalent SING C8 C7 bmse000065 1 30 covalent SING C8 O18 bmse000065 1 31 covalent SING C8 H33 bmse000065 1 32 covalent SING C7 C10 bmse000065 1 33 covalent SING C7 O17 bmse000065 1 34 covalent SING C7 H32 bmse000065 1 35 covalent SING C10 C4 bmse000065 1 36 covalent SING C10 H35 bmse000065 1 37 covalent SING C4 C2 bmse000065 1 38 covalent SING C4 O21 bmse000065 1 39 covalent SING C4 H29 bmse000065 1 40 covalent SING C2 O14 bmse000065 1 41 covalent SING C2 H26 bmse000065 1 42 covalent SING C2 H27 bmse000065 1 43 covalent SING O20 H45 bmse000065 1 44 covalent SING O18 H43 bmse000065 1 45 covalent SING O17 H42 bmse000065 1 46 covalent SING O14 H39 bmse000065 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 85164911 sid Lactose 'matching entry' bmse000065 1 no PubChem 661460 sid alpha-lactose 'matching entry' bmse000065 1 no PubChem 84571 cid alpha-lactose 'matching entry' bmse000065 1 no PubChem 3542 sid alpha-lactose 'matching entry' bmse000065 1 no KEGG C00243 'compound ID' alpha-lactose 'matching entry' bmse000065 1 no 'CAS Registry' 14641-93-1 'registry number' alpha-lactose 'matching entry' bmse000065 1 no CHEBI 17716 ? alpha-lactose 'matching entry' bmse000065 1 no EINECS 238-691-8 ? alpha-lactose 'matching entry' bmse000065 1 no PDB LBT 'Chemical Component' alpha-lactose 'matching entry' bmse000065 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 bmse000065 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000065 _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 Lactose 'natural abundance' 1 $lactose Solute 100 mM sigma 'alpha-lactose monohydrate' bmse000065 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000065 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000065 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000065 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000065 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000065 _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 Lactose 'natural abundance' 1 $lactose Solute 0.5 mM sigma 'alpha-lactose monohydrate' bmse000065 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000065 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000065 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000065 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000065 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000065 _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 Lactose 'natural abundance' 1 $lactose Solute 2.0 mM sigma 'alpha-lactose monohydrate' bmse000065 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000065 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000065 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000065 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000065 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 bmse000065 _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 bmse000065 1 temperature 298 K bmse000065 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000065 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000065 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000065 1 Processing bmse000065 1 'Data analysis' bmse000065 1 'Peak picking' bmse000065 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 bmse000065 _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 bmse000065 _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 bmse000065 _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 bmse000065 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000065 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000065 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000065 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000065 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000065 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000065 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000065 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000065 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000065 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000065 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' bmse000065 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000065 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000065 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000065 1 1 03.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000065 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000065 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000065 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000065 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000065 1 2 03.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000065 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000065 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000065 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000065 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000065 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000065 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000065 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000065 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000065 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000065 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000065 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000065 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000065 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000065 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000065 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000065 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000065 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000065 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000065 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000065 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000065 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000065 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000065 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000065 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000065 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000065 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000065 1 11 00.jpg image/jpeg nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000065 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 bmse000065 _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 bmse000065 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000065 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 bmse000065 _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 bmse000065 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000065 1 3 '1D 1H' 1 $sample_1 bmse000065 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000065 1 5 '1D 13C' 1 $sample_1 bmse000065 1 6 '1D DEPT90' 1 $sample_1 bmse000065 1 7 '1D DEPT135' 1 $sample_1 bmse000065 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000065 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000065 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000065 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 bmse000065 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 C12 C 13 105.639 1 C1 bmse000065 1 2 1 1 1 C12 C 13 105.624 1 C1 bmse000065 1 3 1 1 1 C9 C 13 81.112 4 C2 bmse000065 1 4 1 1 1 C9 C 13 80.978 4 C2 bmse000065 1 5 1 1 1 C9 C 13 78.091 4 C2 bmse000065 1 6 1 1 1 C9 C 13 77.534 4 C2 bmse000065 1 7 1 1 1 C9 C 13 77.088 4 C2 bmse000065 1 8 1 1 1 C9 C 13 76.532 4 C2 bmse000065 1 9 1 1 1 C9 C 13 75.231 4 C2 bmse000065 1 10 1 1 1 C9 C 13 74.143 4 C2 bmse000065 1 11 1 1 1 C9 C 13 73.870 4 C2 bmse000065 1 12 1 1 1 C9 C 13 73.691 4 C2 bmse000065 1 13 1 1 1 C9 C 13 72.838 4 C2 bmse000065 1 14 1 1 1 C9 C 13 71.278 4 C2 bmse000065 1 15 1 1 1 C6 C 13 81.112 4 C3 bmse000065 1 16 1 1 1 C6 C 13 80.978 4 C3 bmse000065 1 17 1 1 1 C6 C 13 78.091 4 C3 bmse000065 1 18 1 1 1 C6 C 13 77.534 4 C3 bmse000065 1 19 1 1 1 C6 C 13 77.088 4 C3 bmse000065 1 20 1 1 1 C6 C 13 76.532 4 C3 bmse000065 1 21 1 1 1 C6 C 13 75.231 4 C3 bmse000065 1 22 1 1 1 C6 C 13 74.143 4 C3 bmse000065 1 23 1 1 1 C6 C 13 73.870 4 C3 bmse000065 1 24 1 1 1 C6 C 13 73.691 4 C3 bmse000065 1 25 1 1 1 C6 C 13 72.838 4 C3 bmse000065 1 26 1 1 1 C6 C 13 71.278 4 C3 bmse000065 1 27 1 1 1 C5 C 13 81.112 4 C4 bmse000065 1 28 1 1 1 C5 C 13 80.978 4 C4 bmse000065 1 29 1 1 1 C5 C 13 78.091 4 C4 bmse000065 1 30 1 1 1 C5 C 13 77.534 4 C4 bmse000065 1 31 1 1 1 C5 C 13 77.088 4 C4 bmse000065 1 32 1 1 1 C5 C 13 76.532 4 C4 bmse000065 1 33 1 1 1 C5 C 13 75.231 4 C4 bmse000065 1 34 1 1 1 C5 C 13 74.143 4 C4 bmse000065 1 35 1 1 1 C5 C 13 73.870 4 C4 bmse000065 1 36 1 1 1 C5 C 13 73.691 4 C4 bmse000065 1 37 1 1 1 C5 C 13 72.838 4 C4 bmse000065 1 38 1 1 1 C5 C 13 71.278 4 C4 bmse000065 1 39 1 1 1 C3 C 13 81.112 4 C5 bmse000065 1 40 1 1 1 C3 C 13 80.978 4 C5 bmse000065 1 41 1 1 1 C3 C 13 78.091 4 C5 bmse000065 1 42 1 1 1 C3 C 13 77.534 4 C5 bmse000065 1 43 1 1 1 C3 C 13 77.088 4 C5 bmse000065 1 44 1 1 1 C3 C 13 76.532 4 C5 bmse000065 1 45 1 1 1 C3 C 13 75.231 4 C5 bmse000065 1 46 1 1 1 C3 C 13 74.143 4 C5 bmse000065 1 47 1 1 1 C3 C 13 73.870 4 C5 bmse000065 1 48 1 1 1 C3 C 13 73.691 4 C5 bmse000065 1 49 1 1 1 C3 C 13 72.838 4 C5 bmse000065 1 50 1 1 1 C3 C 13 71.278 4 C5 bmse000065 1 51 1 1 1 C1 C 13 62.791 4 C6 bmse000065 1 52 1 1 1 C1 C 13 62.656 4 C6 bmse000065 1 53 1 1 1 C1 C 13 63.781 4 C6 bmse000065 1 54 1 1 1 C11 C 13 98.483 1 C13 bmse000065 1 55 1 1 1 C11 C 13 94.549 1 C13 bmse000065 1 56 1 1 1 C8 C 13 81.112 4 C14 bmse000065 1 57 1 1 1 C8 C 13 80.978 4 C14 bmse000065 1 58 1 1 1 C8 C 13 78.091 4 C14 bmse000065 1 59 1 1 1 C8 C 13 77.534 4 C14 bmse000065 1 60 1 1 1 C8 C 13 77.088 4 C14 bmse000065 1 61 1 1 1 C8 C 13 76.532 4 C14 bmse000065 1 62 1 1 1 C8 C 13 75.231 4 C14 bmse000065 1 63 1 1 1 C8 C 13 74.143 4 C14 bmse000065 1 64 1 1 1 C8 C 13 73.870 4 C14 bmse000065 1 65 1 1 1 C8 C 13 73.691 4 C14 bmse000065 1 66 1 1 1 C8 C 13 72.838 4 C14 bmse000065 1 67 1 1 1 C8 C 13 71.278 4 C14 bmse000065 1 68 1 1 1 C7 C 13 81.112 4 C15 bmse000065 1 69 1 1 1 C7 C 13 80.978 4 C15 bmse000065 1 70 1 1 1 C7 C 13 78.091 4 C15 bmse000065 1 71 1 1 1 C7 C 13 77.534 4 C15 bmse000065 1 72 1 1 1 C7 C 13 77.088 4 C15 bmse000065 1 73 1 1 1 C7 C 13 76.532 4 C15 bmse000065 1 74 1 1 1 C7 C 13 75.231 4 C15 bmse000065 1 75 1 1 1 C7 C 13 74.143 4 C15 bmse000065 1 76 1 1 1 C7 C 13 73.870 4 C15 bmse000065 1 77 1 1 1 C7 C 13 73.691 4 C15 bmse000065 1 78 1 1 1 C7 C 13 72.838 4 C15 bmse000065 1 79 1 1 1 C7 C 13 71.278 4 C15 bmse000065 1 80 1 1 1 C10 C 13 81.112 4 C16 bmse000065 1 81 1 1 1 C10 C 13 80.978 4 C16 bmse000065 1 82 1 1 1 C10 C 13 78.091 4 C16 bmse000065 1 83 1 1 1 C10 C 13 77.534 4 C16 bmse000065 1 84 1 1 1 C10 C 13 77.088 4 C16 bmse000065 1 85 1 1 1 C10 C 13 76.532 4 C16 bmse000065 1 86 1 1 1 C10 C 13 75.231 4 C16 bmse000065 1 87 1 1 1 C10 C 13 74.143 4 C16 bmse000065 1 88 1 1 1 C10 C 13 73.870 4 C16 bmse000065 1 89 1 1 1 C10 C 13 73.691 4 C16 bmse000065 1 90 1 1 1 C10 C 13 72.838 4 C16 bmse000065 1 91 1 1 1 C10 C 13 71.278 4 C16 bmse000065 1 92 1 1 1 C4 C 13 81.112 4 C17 bmse000065 1 93 1 1 1 C4 C 13 80.978 4 C17 bmse000065 1 94 1 1 1 C4 C 13 78.091 4 C17 bmse000065 1 95 1 1 1 C4 C 13 77.534 4 C17 bmse000065 1 96 1 1 1 C4 C 13 77.088 4 C17 bmse000065 1 97 1 1 1 C4 C 13 76.532 4 C17 bmse000065 1 98 1 1 1 C4 C 13 75.231 4 C17 bmse000065 1 99 1 1 1 C4 C 13 74.143 4 C17 bmse000065 1 100 1 1 1 C4 C 13 73.870 4 C17 bmse000065 1 101 1 1 1 C4 C 13 73.691 4 C17 bmse000065 1 102 1 1 1 C4 C 13 72.838 4 C17 bmse000065 1 103 1 1 1 C4 C 13 71.278 4 C17 bmse000065 1 104 1 1 1 C2 C 13 62.791 4 C18 bmse000065 1 105 1 1 1 C2 C 13 62.656 4 C18 bmse000065 1 106 1 1 1 C2 C 13 63.781 4 C18 bmse000065 1 107 1 1 1 H37 H 1 4.447 1 H24 bmse000065 1 108 1 1 1 H34 H 1 3.941 4 H25 bmse000065 1 109 1 1 1 H34 H 1 3.808 4 H25 bmse000065 1 110 1 1 1 H34 H 1 3.663 4 H25 bmse000065 1 111 1 1 1 H34 H 1 3.564 4 H25 bmse000065 1 112 1 1 1 H31 H 1 3.941 4 H26 bmse000065 1 113 1 1 1 H31 H 1 3.808 4 H26 bmse000065 1 114 1 1 1 H31 H 1 3.663 4 H26 bmse000065 1 115 1 1 1 H31 H 1 3.564 4 H26 bmse000065 1 116 1 1 1 H30 H 1 3.941 4 H27 bmse000065 1 117 1 1 1 H30 H 1 3.808 4 H27 bmse000065 1 118 1 1 1 H30 H 1 3.663 4 H27 bmse000065 1 119 1 1 1 H30 H 1 3.564 4 H27 bmse000065 1 120 1 1 1 H28 H 1 3.941 4 H28 bmse000065 1 121 1 1 1 H28 H 1 3.808 4 H28 bmse000065 1 122 1 1 1 H28 H 1 3.663 4 H28 bmse000065 1 123 1 1 1 H28 H 1 3.564 4 H28 bmse000065 1 124 1 1 1 H24 H 1 3.941 4 H29 bmse000065 1 125 1 1 1 H24 H 1 3.808 4 H29 bmse000065 1 126 1 1 1 H24 H 1 3.663 4 H29 bmse000065 1 127 1 1 1 H24 H 1 3.564 4 H29 bmse000065 1 128 1 1 1 H25 H 1 3.941 4 H30 bmse000065 1 129 1 1 1 H25 H 1 3.808 4 H30 bmse000065 1 130 1 1 1 H25 H 1 3.663 4 H30 bmse000065 1 131 1 1 1 H25 H 1 3.564 4 H30 bmse000065 1 132 1 1 1 H36 H 1 5.221 1 H35 bmse000065 1 133 1 1 1 H36 H 1 4.663 1 H35 bmse000065 1 134 1 1 1 H33 H 1 3.941 4 H36 bmse000065 1 135 1 1 1 H33 H 1 3.808 4 H36 bmse000065 1 136 1 1 1 H33 H 1 3.663 4 H36 bmse000065 1 137 1 1 1 H33 H 1 3.564 4 H36 bmse000065 1 138 1 1 1 H32 H 1 3.941 4 H37 bmse000065 1 139 1 1 1 H32 H 1 3.808 4 H37 bmse000065 1 140 1 1 1 H32 H 1 3.663 4 H37 bmse000065 1 141 1 1 1 H32 H 1 3.564 4 H37 bmse000065 1 142 1 1 1 H35 H 1 3.941 4 H38 bmse000065 1 143 1 1 1 H35 H 1 3.808 4 H38 bmse000065 1 144 1 1 1 H35 H 1 3.663 4 H38 bmse000065 1 145 1 1 1 H35 H 1 3.564 4 H38 bmse000065 1 146 1 1 1 H29 H 1 3.941 4 H39 bmse000065 1 147 1 1 1 H29 H 1 3.808 4 H39 bmse000065 1 148 1 1 1 H29 H 1 3.663 4 H39 bmse000065 1 149 1 1 1 H29 H 1 3.564 4 H39 bmse000065 1 150 1 1 1 H26 H 1 3.941 4 H40 bmse000065 1 151 1 1 1 H26 H 1 3.808 4 H40 bmse000065 1 152 1 1 1 H26 H 1 3.663 4 H40 bmse000065 1 153 1 1 1 H26 H 1 3.564 4 H40 bmse000065 1 154 1 1 1 H27 H 1 3.941 4 H41 bmse000065 1 155 1 1 1 H27 H 1 3.808 4 H41 bmse000065 1 156 1 1 1 H27 H 1 3.663 4 H41 bmse000065 1 157 1 1 1 H27 H 1 3.564 4 H41 bmse000065 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 3 bmse000065 1 1 15 bmse000065 1 1 27 bmse000065 1 1 39 bmse000065 1 1 56 bmse000065 1 1 68 bmse000065 1 1 80 bmse000065 1 1 92 bmse000065 1 2 4 bmse000065 1 2 16 bmse000065 1 2 28 bmse000065 1 2 40 bmse000065 1 2 57 bmse000065 1 2 69 bmse000065 1 2 81 bmse000065 1 2 93 bmse000065 1 3 5 bmse000065 1 3 17 bmse000065 1 3 29 bmse000065 1 3 41 bmse000065 1 3 58 bmse000065 1 3 70 bmse000065 1 3 82 bmse000065 1 3 94 bmse000065 1 4 6 bmse000065 1 4 18 bmse000065 1 4 30 bmse000065 1 4 42 bmse000065 1 4 59 bmse000065 1 4 71 bmse000065 1 4 83 bmse000065 1 4 95 bmse000065 1 5 7 bmse000065 1 5 19 bmse000065 1 5 31 bmse000065 1 5 43 bmse000065 1 5 60 bmse000065 1 5 72 bmse000065 1 5 84 bmse000065 1 5 96 bmse000065 1 6 8 bmse000065 1 6 20 bmse000065 1 6 32 bmse000065 1 6 44 bmse000065 1 6 61 bmse000065 1 6 73 bmse000065 1 6 85 bmse000065 1 6 97 bmse000065 1 7 9 bmse000065 1 7 21 bmse000065 1 7 33 bmse000065 1 7 45 bmse000065 1 7 62 bmse000065 1 7 74 bmse000065 1 7 86 bmse000065 1 7 98 bmse000065 1 8 10 bmse000065 1 8 22 bmse000065 1 8 34 bmse000065 1 8 46 bmse000065 1 8 63 bmse000065 1 8 75 bmse000065 1 8 87 bmse000065 1 8 99 bmse000065 1 9 11 bmse000065 1 9 23 bmse000065 1 9 35 bmse000065 1 9 47 bmse000065 1 9 64 bmse000065 1 9 76 bmse000065 1 9 88 bmse000065 1 9 100 bmse000065 1 10 12 bmse000065 1 10 24 bmse000065 1 10 36 bmse000065 1 10 48 bmse000065 1 10 65 bmse000065 1 10 77 bmse000065 1 10 89 bmse000065 1 10 101 bmse000065 1 11 13 bmse000065 1 11 25 bmse000065 1 11 37 bmse000065 1 11 49 bmse000065 1 11 66 bmse000065 1 11 78 bmse000065 1 11 90 bmse000065 1 11 102 bmse000065 1 12 14 bmse000065 1 12 26 bmse000065 1 12 38 bmse000065 1 12 50 bmse000065 1 12 67 bmse000065 1 12 79 bmse000065 1 12 91 bmse000065 1 12 103 bmse000065 1 13 51 bmse000065 1 13 104 bmse000065 1 14 52 bmse000065 1 14 105 bmse000065 1 15 53 bmse000065 1 15 106 bmse000065 1 16 108 bmse000065 1 16 112 bmse000065 1 16 116 bmse000065 1 16 120 bmse000065 1 16 124 bmse000065 1 16 128 bmse000065 1 16 134 bmse000065 1 16 138 bmse000065 1 16 142 bmse000065 1 16 146 bmse000065 1 16 150 bmse000065 1 16 154 bmse000065 1 17 109 bmse000065 1 17 113 bmse000065 1 17 117 bmse000065 1 17 121 bmse000065 1 17 125 bmse000065 1 17 129 bmse000065 1 17 135 bmse000065 1 17 139 bmse000065 1 17 143 bmse000065 1 17 147 bmse000065 1 17 151 bmse000065 1 17 155 bmse000065 1 18 110 bmse000065 1 18 114 bmse000065 1 18 118 bmse000065 1 18 122 bmse000065 1 18 126 bmse000065 1 18 130 bmse000065 1 18 136 bmse000065 1 18 140 bmse000065 1 18 144 bmse000065 1 18 148 bmse000065 1 18 152 bmse000065 1 18 156 bmse000065 1 19 111 bmse000065 1 19 115 bmse000065 1 19 119 bmse000065 1 19 123 bmse000065 1 19 127 bmse000065 1 19 131 bmse000065 1 19 137 bmse000065 1 19 141 bmse000065 1 19 145 bmse000065 1 19 149 bmse000065 1 19 153 bmse000065 1 19 157 bmse000065 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 bmse000065 _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 bmse000065 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 bmse000065 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000065 1 2 bmse000065 1 3 bmse000065 1 4 bmse000065 1 5 bmse000065 1 6 bmse000065 1 7 bmse000065 1 8 bmse000065 1 9 bmse000065 1 10 bmse000065 1 11 bmse000065 1 12 bmse000065 1 13 bmse000065 1 14 bmse000065 1 15 bmse000065 1 16 bmse000065 1 17 bmse000065 1 18 bmse000065 1 19 bmse000065 1 20 bmse000065 1 21 bmse000065 1 22 bmse000065 1 23 bmse000065 1 24 bmse000065 1 25 bmse000065 1 26 bmse000065 1 27 bmse000065 1 28 bmse000065 1 29 bmse000065 1 30 bmse000065 1 31 bmse000065 1 32 bmse000065 1 33 bmse000065 1 34 bmse000065 1 35 bmse000065 1 36 bmse000065 1 37 bmse000065 1 38 bmse000065 1 39 bmse000065 1 40 bmse000065 1 41 bmse000065 1 42 bmse000065 1 43 bmse000065 1 44 bmse000065 1 45 bmse000065 1 46 bmse000065 1 47 bmse000065 1 48 bmse000065 1 49 bmse000065 1 50 bmse000065 1 51 bmse000065 1 52 bmse000065 1 53 bmse000065 1 54 bmse000065 1 55 bmse000065 1 56 bmse000065 1 57 bmse000065 1 58 bmse000065 1 59 bmse000065 1 60 bmse000065 1 61 bmse000065 1 62 bmse000065 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 1.36 Height bmse000065 1 2 1.39 Height bmse000065 1 3 1.76 Height bmse000065 1 4 1.85 Height bmse000065 1 5 3.17 Height bmse000065 1 6 3.27 Height bmse000065 1 7 1.23 Height bmse000065 1 8 1.39 Height bmse000065 1 9 0.44 Height bmse000065 1 10 1.86 Height bmse000065 1 11 1.95 Height bmse000065 1 12 3.46 Height bmse000065 1 13 3.49 Height bmse000065 1 14 1.31 Height bmse000065 1 15 1.14 Height bmse000065 1 16 1.23 Height bmse000065 1 17 1.01 Height bmse000065 1 18 0.66 Height bmse000065 1 19 0.33 Height bmse000065 1 20 1.22 Height bmse000065 1 21 1.38 Height bmse000065 1 22 1.80 Height bmse000065 1 23 1.81 Height bmse000065 1 24 0.69 Height bmse000065 1 25 2.03 Height bmse000065 1 26 1.69 Height bmse000065 1 27 1.36 Height bmse000065 1 28 1.78 Height bmse000065 1 29 2.64 Height bmse000065 1 30 2.16 Height bmse000065 1 31 3.01 Height bmse000065 1 32 3.21 Height bmse000065 1 33 1.33 Height bmse000065 1 34 1.18 Height bmse000065 1 35 0.79 Height bmse000065 1 36 0.51 Height bmse000065 1 37 1.02 Height bmse000065 1 38 1.63 Height bmse000065 1 39 2.07 Height bmse000065 1 40 2.75 Height bmse000065 1 41 1.49 Height bmse000065 1 42 5.07 Height bmse000065 1 43 5.32 Height bmse000065 1 44 2.84 Height bmse000065 1 45 1.18 Height bmse000065 1 46 0.92 Height bmse000065 1 47 0.81 Height bmse000065 1 48 0.78 Height bmse000065 1 49 1.51 Height bmse000065 1 50 1.45 Height bmse000065 1 51 0.90 Height bmse000065 1 52 1.07 Height bmse000065 1 53 1.01 Height bmse000065 1 54 1.32 Height bmse000065 1 55 0.88 Height bmse000065 1 56 1.41 Height bmse000065 1 57 1.06 Height bmse000065 1 58 0.60 Height bmse000065 1 59 0.88 Height bmse000065 1 60 1.02 Height bmse000065 1 61 1.56 Height bmse000065 1 62 0.93 Height bmse000065 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 5.2257 bmse000065 1 2 1 5.2182 bmse000065 1 3 1 4.6712 bmse000065 1 4 1 4.6553 bmse000065 1 5 1 4.4565 bmse000065 1 6 1 4.4409 bmse000065 1 7 1 3.9656 bmse000065 1 8 1 3.9616 bmse000065 1 9 1 3.9512 bmse000065 1 10 1 3.9411 bmse000065 1 11 1 3.9372 bmse000065 1 12 1 3.9276 bmse000065 1 13 1 3.9209 bmse000065 1 14 1 3.8752 bmse000065 1 15 1 3.8705 bmse000065 1 16 1 3.8641 bmse000065 1 17 1 3.8553 bmse000065 1 18 1 3.8471 bmse000065 1 19 1 3.8395 bmse000065 1 20 1 3.8286 bmse000065 1 21 1 3.8170 bmse000065 1 22 1 3.8093 bmse000065 1 23 1 3.8076 bmse000065 1 24 1 3.7981 bmse000065 1 25 1 3.7924 bmse000065 1 26 1 3.7872 bmse000065 1 27 1 3.7828 bmse000065 1 28 1 3.7748 bmse000065 1 29 1 3.7707 bmse000065 1 30 1 3.7637 bmse000065 1 31 1 3.7562 bmse000065 1 32 1 3.7326 bmse000065 1 33 1 3.7250 bmse000065 1 34 1 3.7158 bmse000065 1 35 1 3.7088 bmse000065 1 36 1 3.6862 bmse000065 1 37 1 3.6802 bmse000065 1 38 1 3.6768 bmse000065 1 39 1 3.6729 bmse000065 1 40 1 3.6697 bmse000065 1 41 1 3.6602 bmse000065 1 42 1 3.6522 bmse000065 1 43 1 3.6504 bmse000065 1 44 1 3.6342 bmse000065 1 45 1 3.6164 bmse000065 1 46 1 3.6108 bmse000065 1 47 1 3.6048 bmse000065 1 48 1 3.6007 bmse000065 1 49 1 3.5928 bmse000065 1 50 1 3.5852 bmse000065 1 51 1 3.5731 bmse000065 1 52 1 3.5652 bmse000065 1 53 1 3.5631 bmse000065 1 54 1 3.5551 bmse000065 1 55 1 3.5471 bmse000065 1 56 1 3.5396 bmse000065 1 57 1 3.5353 bmse000065 1 58 1 3.5272 bmse000065 1 59 1 3.5196 bmse000065 1 60 1 3.3011 bmse000065 1 61 1 3.2835 bmse000065 1 62 1 3.2669 bmse000065 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 bmse000065 _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 bmse000065 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 bmse000065 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000065 2 2 bmse000065 2 3 bmse000065 2 4 bmse000065 2 5 bmse000065 2 6 bmse000065 2 7 bmse000065 2 8 bmse000065 2 9 bmse000065 2 10 bmse000065 2 11 bmse000065 2 12 bmse000065 2 13 bmse000065 2 14 bmse000065 2 15 bmse000065 2 16 bmse000065 2 17 bmse000065 2 18 bmse000065 2 19 bmse000065 2 20 bmse000065 2 21 bmse000065 2 22 bmse000065 2 23 bmse000065 2 24 bmse000065 2 25 bmse000065 2 26 bmse000065 2 27 bmse000065 2 28 bmse000065 2 29 bmse000065 2 30 bmse000065 2 31 bmse000065 2 32 bmse000065 2 33 bmse000065 2 34 bmse000065 2 35 bmse000065 2 36 bmse000065 2 37 bmse000065 2 38 bmse000065 2 39 bmse000065 2 40 bmse000065 2 41 bmse000065 2 42 bmse000065 2 43 bmse000065 2 44 bmse000065 2 45 bmse000065 2 46 bmse000065 2 47 bmse000065 2 48 bmse000065 2 49 bmse000065 2 50 bmse000065 2 51 bmse000065 2 52 bmse000065 2 53 bmse000065 2 54 bmse000065 2 55 bmse000065 2 56 bmse000065 2 57 bmse000065 2 58 bmse000065 2 59 bmse000065 2 60 bmse000065 2 61 bmse000065 2 62 bmse000065 2 63 bmse000065 2 64 bmse000065 2 65 bmse000065 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 2.00 Height bmse000065 2 2 2.02 Height bmse000065 2 3 2.97 Height bmse000065 2 4 3.09 Height bmse000065 2 5 4.92 Height bmse000065 2 6 5.09 Height bmse000065 2 7 1.89 Height bmse000065 2 8 2.12 Height bmse000065 2 9 0.86 Height bmse000065 2 10 0.66 Height bmse000065 2 11 2.85 Height bmse000065 2 12 2.93 Height bmse000065 2 13 5.23 Height bmse000065 2 14 5.27 Height bmse000065 2 15 2.03 Height bmse000065 2 16 1.73 Height bmse000065 2 17 1.89 Height bmse000065 2 18 1.57 Height bmse000065 2 19 1.01 Height bmse000065 2 20 1.86 Height bmse000065 2 21 2.15 Height bmse000065 2 22 2.72 Height bmse000065 2 23 2.72 Height bmse000065 2 24 1.07 Height bmse000065 2 25 3.11 Height bmse000065 2 26 2.56 Height bmse000065 2 27 2.03 Height bmse000065 2 28 2.73 Height bmse000065 2 29 4.02 Height bmse000065 2 30 3.23 Height bmse000065 2 31 4.53 Height bmse000065 2 32 4.90 Height bmse000065 2 33 1.97 Height bmse000065 2 34 1.80 Height bmse000065 2 35 1.18 Height bmse000065 2 36 0.80 Height bmse000065 2 37 1.60 Height bmse000065 2 38 2.58 Height bmse000065 2 39 3.23 Height bmse000065 2 40 4.29 Height bmse000065 2 41 2.33 Height bmse000065 2 42 4.21 Height bmse000065 2 43 7.78 Height bmse000065 2 44 7.94 Height bmse000065 2 45 4.36 Height bmse000065 2 46 1.81 Height bmse000065 2 47 1.37 Height bmse000065 2 48 1.23 Height bmse000065 2 49 1.16 Height bmse000065 2 50 2.35 Height bmse000065 2 51 2.24 Height bmse000065 2 52 1.43 Height bmse000065 2 53 1.73 Height bmse000065 2 54 1.56 Height bmse000065 2 55 2.07 Height bmse000065 2 56 1.37 Height bmse000065 2 57 1.29 Height bmse000065 2 58 2.16 Height bmse000065 2 59 1.61 Height bmse000065 2 60 0.93 Height bmse000065 2 61 1.37 Height bmse000065 2 62 1.60 Height bmse000065 2 63 2.37 Height bmse000065 2 64 2.32 Height bmse000065 2 65 1.44 Height bmse000065 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 5.2254 bmse000065 2 2 1 5.2179 bmse000065 2 3 1 4.6711 bmse000065 2 4 1 4.6551 bmse000065 2 5 1 4.4563 bmse000065 2 6 1 4.4407 bmse000065 2 7 1 3.9656 bmse000065 2 8 1 3.9615 bmse000065 2 9 1 3.9564 bmse000065 2 10 1 3.9511 bmse000065 2 11 1 3.9411 bmse000065 2 12 1 3.9371 bmse000065 2 13 1 3.9274 bmse000065 2 14 1 3.9206 bmse000065 2 15 1 3.8751 bmse000065 2 16 1 3.8704 bmse000065 2 17 1 3.8642 bmse000065 2 18 1 3.8553 bmse000065 2 19 1 3.8471 bmse000065 2 20 1 3.8288 bmse000065 2 21 1 3.8171 bmse000065 2 22 1 3.8093 bmse000065 2 23 1 3.8076 bmse000065 2 24 1 3.7983 bmse000065 2 25 1 3.7924 bmse000065 2 26 1 3.7873 bmse000065 2 27 1 3.7828 bmse000065 2 28 1 3.7750 bmse000065 2 29 1 3.7709 bmse000065 2 30 1 3.7636 bmse000065 2 31 1 3.7560 bmse000065 2 32 1 3.7324 bmse000065 2 33 1 3.7249 bmse000065 2 34 1 3.7158 bmse000065 2 35 1 3.7087 bmse000065 2 36 1 3.6862 bmse000065 2 37 1 3.6799 bmse000065 2 38 1 3.6765 bmse000065 2 39 1 3.6728 bmse000065 2 40 1 3.6695 bmse000065 2 41 1 3.6600 bmse000065 2 42 1 3.6561 bmse000065 2 43 1 3.6523 bmse000065 2 44 1 3.6501 bmse000065 2 45 1 3.6342 bmse000065 2 46 1 3.6164 bmse000065 2 47 1 3.6107 bmse000065 2 48 1 3.6047 bmse000065 2 49 1 3.6005 bmse000065 2 50 1 3.5926 bmse000065 2 51 1 3.5851 bmse000065 2 52 1 3.5729 bmse000065 2 53 1 3.5650 bmse000065 2 54 1 3.5631 bmse000065 2 55 1 3.5551 bmse000065 2 56 1 3.5471 bmse000065 2 57 1 3.5424 bmse000065 2 58 1 3.5395 bmse000065 2 59 1 3.5353 bmse000065 2 60 1 3.5272 bmse000065 2 61 1 3.5196 bmse000065 2 62 1 3.3009 bmse000065 2 63 1 3.2845 bmse000065 2 64 1 3.2832 bmse000065 2 65 1 3.2666 bmse000065 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 bmse000065 _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 bmse000065 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 bmse000065 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000065 3 2 bmse000065 3 3 bmse000065 3 4 bmse000065 3 5 bmse000065 3 6 bmse000065 3 7 bmse000065 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 0.53 ? integration bmse000065 3 2 0.77 ? integration bmse000065 3 3 1.79 ? integration bmse000065 3 4 4.02 ? integration bmse000065 3 5 9.7 ? integration bmse000065 3 6 9.09 ? integration bmse000065 3 7 1 0.5 integration bmse000065 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 5.221 d bmse000065 3 2 1 4.663 d bmse000065 3 3 1 4.447 d bmse000065 3 4 1 3.941 m bmse000065 3 5 1 3.808 m bmse000065 3 6 1 3.663 m bmse000065 3 7 1 3.564 t bmse000065 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 5.221 1 1 1 1 H36 bmse000065 3 2 1 4.663 1 1 1 1 H36 bmse000065 3 3 1 4.447 1 1 1 1 H37 bmse000065 3 4 1 3.941 1 1 1 1 H34 bmse000065 3 4 1 3.941 1 1 1 1 H31 bmse000065 3 4 1 3.941 1 1 1 1 H30 bmse000065 3 4 1 3.941 1 1 1 1 H28 bmse000065 3 4 1 3.941 1 1 1 1 H24 bmse000065 3 4 1 3.941 1 1 1 1 H25 bmse000065 3 4 1 3.941 1 1 1 1 H33 bmse000065 3 4 1 3.941 1 1 1 1 H32 bmse000065 3 4 1 3.941 1 1 1 1 H35 bmse000065 3 4 1 3.941 1 1 1 1 H29 bmse000065 3 4 1 3.941 1 1 1 1 H26 bmse000065 3 4 1 3.941 1 1 1 1 H27 bmse000065 3 5 1 3.808 1 1 1 1 H34 bmse000065 3 5 1 3.808 1 1 1 1 H31 bmse000065 3 5 1 3.808 1 1 1 1 H30 bmse000065 3 5 1 3.808 1 1 1 1 H28 bmse000065 3 5 1 3.808 1 1 1 1 H24 bmse000065 3 5 1 3.808 1 1 1 1 H25 bmse000065 3 5 1 3.808 1 1 1 1 H33 bmse000065 3 5 1 3.808 1 1 1 1 H32 bmse000065 3 5 1 3.808 1 1 1 1 H35 bmse000065 3 5 1 3.808 1 1 1 1 H29 bmse000065 3 5 1 3.808 1 1 1 1 H26 bmse000065 3 5 1 3.808 1 1 1 1 H27 bmse000065 3 6 1 3.663 1 1 1 1 H34 bmse000065 3 6 1 3.663 1 1 1 1 H31 bmse000065 3 6 1 3.663 1 1 1 1 H30 bmse000065 3 6 1 3.663 1 1 1 1 H28 bmse000065 3 6 1 3.663 1 1 1 1 H24 bmse000065 3 6 1 3.663 1 1 1 1 H25 bmse000065 3 6 1 3.663 1 1 1 1 H33 bmse000065 3 6 1 3.663 1 1 1 1 H32 bmse000065 3 6 1 3.663 1 1 1 1 H35 bmse000065 3 6 1 3.663 1 1 1 1 H29 bmse000065 3 6 1 3.663 1 1 1 1 H26 bmse000065 3 6 1 3.663 1 1 1 1 H27 bmse000065 3 7 1 3.564 1 1 1 1 H34 bmse000065 3 7 1 3.564 1 1 1 1 H31 bmse000065 3 7 1 3.564 1 1 1 1 H30 bmse000065 3 7 1 3.564 1 1 1 1 H28 bmse000065 3 7 1 3.564 1 1 1 1 H24 bmse000065 3 7 1 3.564 1 1 1 1 H25 bmse000065 3 7 1 3.564 1 1 1 1 H33 bmse000065 3 7 1 3.564 1 1 1 1 H32 bmse000065 3 7 1 3.564 1 1 1 1 H35 bmse000065 3 7 1 3.564 1 1 1 1 H29 bmse000065 3 7 1 3.564 1 1 1 1 H26 bmse000065 3 7 1 3.564 1 1 1 1 H27 bmse000065 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000065 3 2 bmse000065 3 3 bmse000065 3 4 bmse000065 3 5 bmse000065 3 6 bmse000065 3 7 bmse000065 3 8 bmse000065 3 9 bmse000065 3 10 bmse000065 3 11 bmse000065 3 12 bmse000065 3 13 bmse000065 3 14 bmse000065 3 15 bmse000065 3 16 bmse000065 3 17 bmse000065 3 18 bmse000065 3 19 bmse000065 3 20 bmse000065 3 21 bmse000065 3 22 bmse000065 3 23 bmse000065 3 24 bmse000065 3 25 bmse000065 3 26 bmse000065 3 27 bmse000065 3 28 bmse000065 3 29 bmse000065 3 30 bmse000065 3 31 bmse000065 3 32 bmse000065 3 33 bmse000065 3 34 bmse000065 3 35 bmse000065 3 36 bmse000065 3 37 bmse000065 3 38 bmse000065 3 39 bmse000065 3 40 bmse000065 3 41 bmse000065 3 42 bmse000065 3 43 bmse000065 3 44 bmse000065 3 45 bmse000065 3 46 bmse000065 3 47 bmse000065 3 48 bmse000065 3 49 bmse000065 3 50 bmse000065 3 51 bmse000065 3 52 bmse000065 3 53 bmse000065 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 35151752 Height bmse000065 3 2 35924336 Height bmse000065 3 3 45327952 Height bmse000065 3 4 46262776 Height bmse000065 3 5 83772136 Height bmse000065 3 6 90136144 Height bmse000065 3 7 38366456 Height bmse000065 3 8 43064772 Height bmse000065 3 9 60425272 Height bmse000065 3 10 63400460 Height bmse000065 3 11 105759176 Height bmse000065 3 12 104792512 Height bmse000065 3 13 8706572 Height bmse000065 3 14 9100379 Height bmse000065 3 15 37778996 Height bmse000065 3 16 34946908 Height bmse000065 3 17 35607124 Height bmse000065 3 18 29060696 Height bmse000065 3 19 19333632 Height bmse000065 3 20 10538934 Height bmse000065 3 21 39167224 Height bmse000065 3 22 41617788 Height bmse000065 3 23 57616940 Height bmse000065 3 24 62476040 Height bmse000065 3 25 53371052 Height bmse000065 3 26 43717992 Height bmse000065 3 27 78731416 Height bmse000065 3 28 70511544 Height bmse000065 3 29 89439592 Height bmse000065 3 30 99669776 Height bmse000065 3 31 39730208 Height bmse000065 3 32 49578024 Height bmse000065 3 33 76970816 Height bmse000065 3 34 169756928 Height bmse000065 3 35 73922752 Height bmse000065 3 36 36581440 Height bmse000065 3 37 31108298 Height bmse000065 3 38 27860926 Height bmse000065 3 39 27588470 Height bmse000065 3 40 42614284 Height bmse000065 3 41 40592528 Height bmse000065 3 42 23980470 Height bmse000065 3 43 28828706 Height bmse000065 3 44 28765526 Height bmse000065 3 45 36937836 Height bmse000065 3 46 27612584 Height bmse000065 3 47 42445064 Height bmse000065 3 48 32972542 Height bmse000065 3 49 18138368 Height bmse000065 3 50 22860508 Height bmse000065 3 51 25931458 Height bmse000065 3 52 45550940 Height bmse000065 3 53 24072672 Height bmse000065 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 5.224 bmse000065 3 2 1 5.217 bmse000065 3 3 1 4.670 bmse000065 3 4 1 4.654 bmse000065 3 5 1 4.454 bmse000065 3 6 1 4.439 bmse000065 3 7 1 3.962 bmse000065 3 8 1 3.959 bmse000065 3 9 1 3.938 bmse000065 3 10 1 3.934 bmse000065 3 11 1 3.926 bmse000065 3 12 1 3.919 bmse000065 3 13 1 3.898 bmse000065 3 14 1 3.893 bmse000065 3 15 1 3.873 bmse000065 3 16 1 3.869 bmse000065 3 17 1 3.862 bmse000065 3 18 1 3.853 bmse000065 3 19 1 3.845 bmse000065 3 20 1 3.837 bmse000065 3 21 1 3.827 bmse000065 3 22 1 3.815 bmse000065 3 23 1 3.807 bmse000065 3 24 1 3.791 bmse000065 3 25 1 3.786 bmse000065 3 26 1 3.780 bmse000065 3 27 1 3.769 bmse000065 3 28 1 3.762 bmse000065 3 29 1 3.754 bmse000065 3 30 1 3.731 bmse000065 3 31 1 3.715 bmse000065 3 32 1 3.675 bmse000065 3 33 1 3.669 bmse000065 3 34 1 3.649 bmse000065 3 35 1 3.632 bmse000065 3 36 1 3.615 bmse000065 3 37 1 3.610 bmse000065 3 38 1 3.604 bmse000065 3 39 1 3.600 bmse000065 3 40 1 3.592 bmse000065 3 41 1 3.584 bmse000065 3 42 1 3.572 bmse000065 3 43 1 3.563 bmse000065 3 44 1 3.561 bmse000065 3 45 1 3.553 bmse000065 3 46 1 3.545 bmse000065 3 47 1 3.538 bmse000065 3 48 1 3.534 bmse000065 3 49 1 3.526 bmse000065 3 50 1 3.518 bmse000065 3 51 1 3.298 bmse000065 3 52 1 3.282 bmse000065 3 53 1 3.265 bmse000065 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 bmse000065 _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 bmse000065 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 bmse000065 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000065 4 2 bmse000065 4 3 bmse000065 4 4 bmse000065 4 5 bmse000065 4 6 bmse000065 4 7 bmse000065 4 8 bmse000065 4 9 bmse000065 4 10 bmse000065 4 11 bmse000065 4 12 bmse000065 4 13 bmse000065 4 14 bmse000065 4 15 bmse000065 4 16 bmse000065 4 17 bmse000065 4 18 bmse000065 4 19 bmse000065 4 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 1 105.639 bmse000065 4 2 1 105.624 bmse000065 4 3 1 98.483 bmse000065 4 4 1 94.549 bmse000065 4 5 1 81.112 bmse000065 4 6 1 80.978 bmse000065 4 7 1 78.091 bmse000065 4 8 1 77.534 bmse000065 4 9 1 77.088 bmse000065 4 10 1 76.532 bmse000065 4 11 1 75.231 bmse000065 4 12 1 74.143 bmse000065 4 13 1 73.87 bmse000065 4 14 1 73.691 bmse000065 4 15 1 72.838 bmse000065 4 16 1 71.278 bmse000065 4 17 1 63.781 bmse000065 4 18 1 62.791 bmse000065 4 19 1 62.656 bmse000065 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 1 105.639 1 1 1 1 C12 bmse000065 4 2 1 105.624 1 1 1 1 C12 bmse000065 4 3 1 98.483 1 1 1 1 C11 bmse000065 4 4 1 94.549 1 1 1 1 C11 bmse000065 4 5 1 81.112 1 1 1 1 C8 bmse000065 4 5 1 81.112 1 1 1 1 C7 bmse000065 4 5 1 81.112 1 1 1 1 C10 bmse000065 4 5 1 81.112 1 1 1 1 C4 bmse000065 4 5 1 81.112 1 1 1 1 C9 bmse000065 4 5 1 81.112 1 1 1 1 C6 bmse000065 4 5 1 81.112 1 1 1 1 C5 bmse000065 4 5 1 81.112 1 1 1 1 C3 bmse000065 4 6 1 80.978 1 1 1 1 C8 bmse000065 4 6 1 80.978 1 1 1 1 C7 bmse000065 4 6 1 80.978 1 1 1 1 C10 bmse000065 4 6 1 80.978 1 1 1 1 C4 bmse000065 4 6 1 80.978 1 1 1 1 C9 bmse000065 4 6 1 80.978 1 1 1 1 C6 bmse000065 4 6 1 80.978 1 1 1 1 C5 bmse000065 4 6 1 80.978 1 1 1 1 C3 bmse000065 4 7 1 78.091 1 1 1 1 C8 bmse000065 4 7 1 78.091 1 1 1 1 C7 bmse000065 4 7 1 78.091 1 1 1 1 C10 bmse000065 4 7 1 78.091 1 1 1 1 C4 bmse000065 4 7 1 78.091 1 1 1 1 C9 bmse000065 4 7 1 78.091 1 1 1 1 C6 bmse000065 4 7 1 78.091 1 1 1 1 C5 bmse000065 4 7 1 78.091 1 1 1 1 C3 bmse000065 4 8 1 77.534 1 1 1 1 C8 bmse000065 4 8 1 77.534 1 1 1 1 C7 bmse000065 4 8 1 77.534 1 1 1 1 C10 bmse000065 4 8 1 77.534 1 1 1 1 C4 bmse000065 4 8 1 77.534 1 1 1 1 C9 bmse000065 4 8 1 77.534 1 1 1 1 C6 bmse000065 4 8 1 77.534 1 1 1 1 C5 bmse000065 4 8 1 77.534 1 1 1 1 C3 bmse000065 4 9 1 77.088 1 1 1 1 C8 bmse000065 4 9 1 77.088 1 1 1 1 C7 bmse000065 4 9 1 77.088 1 1 1 1 C10 bmse000065 4 9 1 77.088 1 1 1 1 C4 bmse000065 4 9 1 77.088 1 1 1 1 C9 bmse000065 4 9 1 77.088 1 1 1 1 C6 bmse000065 4 9 1 77.088 1 1 1 1 C5 bmse000065 4 9 1 77.088 1 1 1 1 C3 bmse000065 4 10 1 76.532 1 1 1 1 C8 bmse000065 4 10 1 76.532 1 1 1 1 C7 bmse000065 4 10 1 76.532 1 1 1 1 C10 bmse000065 4 10 1 76.532 1 1 1 1 C4 bmse000065 4 10 1 76.532 1 1 1 1 C9 bmse000065 4 10 1 76.532 1 1 1 1 C6 bmse000065 4 10 1 76.532 1 1 1 1 C5 bmse000065 4 10 1 76.532 1 1 1 1 C3 bmse000065 4 11 1 75.231 1 1 1 1 C8 bmse000065 4 11 1 75.231 1 1 1 1 C7 bmse000065 4 11 1 75.231 1 1 1 1 C10 bmse000065 4 11 1 75.231 1 1 1 1 C4 bmse000065 4 11 1 75.231 1 1 1 1 C9 bmse000065 4 11 1 75.231 1 1 1 1 C6 bmse000065 4 11 1 75.231 1 1 1 1 C5 bmse000065 4 11 1 75.231 1 1 1 1 C3 bmse000065 4 12 1 74.143 1 1 1 1 C8 bmse000065 4 12 1 74.143 1 1 1 1 C7 bmse000065 4 12 1 74.143 1 1 1 1 C10 bmse000065 4 12 1 74.143 1 1 1 1 C4 bmse000065 4 12 1 74.143 1 1 1 1 C9 bmse000065 4 12 1 74.143 1 1 1 1 C6 bmse000065 4 12 1 74.143 1 1 1 1 C5 bmse000065 4 12 1 74.143 1 1 1 1 C3 bmse000065 4 13 1 73.87 1 1 1 1 C8 bmse000065 4 13 1 73.87 1 1 1 1 C7 bmse000065 4 13 1 73.87 1 1 1 1 C10 bmse000065 4 13 1 73.87 1 1 1 1 C4 bmse000065 4 13 1 73.87 1 1 1 1 C9 bmse000065 4 13 1 73.87 1 1 1 1 C6 bmse000065 4 13 1 73.87 1 1 1 1 C5 bmse000065 4 13 1 73.87 1 1 1 1 C3 bmse000065 4 14 1 73.691 1 1 1 1 C8 bmse000065 4 14 1 73.691 1 1 1 1 C7 bmse000065 4 14 1 73.691 1 1 1 1 C10 bmse000065 4 14 1 73.691 1 1 1 1 C4 bmse000065 4 14 1 73.691 1 1 1 1 C9 bmse000065 4 14 1 73.691 1 1 1 1 C6 bmse000065 4 14 1 73.691 1 1 1 1 C5 bmse000065 4 14 1 73.691 1 1 1 1 C3 bmse000065 4 15 1 72.838 1 1 1 1 C8 bmse000065 4 15 1 72.838 1 1 1 1 C7 bmse000065 4 15 1 72.838 1 1 1 1 C10 bmse000065 4 15 1 72.838 1 1 1 1 C4 bmse000065 4 15 1 72.838 1 1 1 1 C9 bmse000065 4 15 1 72.838 1 1 1 1 C6 bmse000065 4 15 1 72.838 1 1 1 1 C5 bmse000065 4 15 1 72.838 1 1 1 1 C3 bmse000065 4 16 1 71.278 1 1 1 1 C8 bmse000065 4 16 1 71.278 1 1 1 1 C7 bmse000065 4 16 1 71.278 1 1 1 1 C10 bmse000065 4 16 1 71.278 1 1 1 1 C4 bmse000065 4 16 1 71.278 1 1 1 1 C9 bmse000065 4 16 1 71.278 1 1 1 1 C6 bmse000065 4 16 1 71.278 1 1 1 1 C5 bmse000065 4 16 1 71.278 1 1 1 1 C3 bmse000065 4 17 1 63.781 1 1 1 1 C2 bmse000065 4 17 1 63.781 1 1 1 1 C1 bmse000065 4 18 1 62.791 1 1 1 1 C2 bmse000065 4 18 1 62.791 1 1 1 1 C1 bmse000065 4 19 1 62.656 1 1 1 1 C2 bmse000065 4 19 1 62.656 1 1 1 1 C1 bmse000065 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000065 4 2 bmse000065 4 3 bmse000065 4 4 bmse000065 4 5 bmse000065 4 6 bmse000065 4 7 bmse000065 4 8 bmse000065 4 9 bmse000065 4 10 bmse000065 4 11 bmse000065 4 12 bmse000065 4 13 bmse000065 4 14 bmse000065 4 15 bmse000065 4 16 bmse000065 4 17 bmse000065 4 18 bmse000065 4 19 bmse000065 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 150490944 Height bmse000065 4 2 119797704 Height bmse000065 4 3 157413808 Height bmse000065 4 4 69468600 Height bmse000065 4 5 93193856 Height bmse000065 4 6 129588080 Height bmse000065 4 7 251424896 Height bmse000065 4 8 161528800 Height bmse000065 4 9 139908832 Height bmse000065 4 10 127301896 Height bmse000065 4 11 194109680 Height bmse000065 4 12 92153488 Height bmse000065 4 13 96290664 Height bmse000065 4 14 193290848 Height bmse000065 4 15 93407544 Height bmse000065 4 16 135483104 Height bmse000065 4 17 140610944 Height bmse000065 4 18 108793288 Height bmse000065 4 19 67760256 Height bmse000065 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 1 105.656 bmse000065 4 2 1 105.641 bmse000065 4 3 1 98.504 bmse000065 4 4 1 94.568 bmse000065 4 5 1 81.129 bmse000065 4 6 1 80.996 bmse000065 4 7 1 78.109 bmse000065 4 8 1 77.553 bmse000065 4 9 1 77.102 bmse000065 4 10 1 76.544 bmse000065 4 11 1 75.243 bmse000065 4 12 1 74.162 bmse000065 4 13 1 73.891 bmse000065 4 14 1 73.706 bmse000065 4 15 1 72.854 bmse000065 4 16 1 71.290 bmse000065 4 17 1 63.802 bmse000065 4 18 1 62.810 bmse000065 4 19 1 62.671 bmse000065 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 bmse000065 _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 bmse000065 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 bmse000065 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000065 5 2 bmse000065 5 3 bmse000065 5 4 bmse000065 5 5 bmse000065 5 6 bmse000065 5 7 bmse000065 5 8 bmse000065 5 9 bmse000065 5 10 bmse000065 5 11 bmse000065 5 12 bmse000065 5 13 bmse000065 5 14 bmse000065 5 15 bmse000065 5 16 bmse000065 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 1 105.636 bmse000065 5 2 1 105.624 bmse000065 5 3 1 98.481 bmse000065 5 4 1 94.545 bmse000065 5 5 1 81.109 bmse000065 5 6 1 80.973 bmse000065 5 7 1 78.089 bmse000065 5 8 1 77.533 bmse000065 5 9 1 77.085 bmse000065 5 10 1 76.529 bmse000065 5 11 1 75.229 bmse000065 5 12 1 74.14 bmse000065 5 13 1 73.868 bmse000065 5 14 1 73.689 bmse000065 5 15 1 72.836 bmse000065 5 16 1 71.276 bmse000065 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 1 105.636 1 1 1 1 C12 bmse000065 5 2 1 105.624 1 1 1 1 C12 bmse000065 5 3 1 98.481 1 1 1 1 C11 bmse000065 5 4 1 94.545 1 1 1 1 C11 bmse000065 5 5 1 81.109 1 1 1 1 C8 bmse000065 5 5 1 81.109 1 1 1 1 C7 bmse000065 5 5 1 81.109 1 1 1 1 C10 bmse000065 5 5 1 81.109 1 1 1 1 C4 bmse000065 5 5 1 81.109 1 1 1 1 C9 bmse000065 5 5 1 81.109 1 1 1 1 C6 bmse000065 5 5 1 81.109 1 1 1 1 C5 bmse000065 5 5 1 81.109 1 1 1 1 C3 bmse000065 5 6 1 80.973 1 1 1 1 C8 bmse000065 5 6 1 80.973 1 1 1 1 C7 bmse000065 5 6 1 80.973 1 1 1 1 C10 bmse000065 5 6 1 80.973 1 1 1 1 C4 bmse000065 5 6 1 80.973 1 1 1 1 C9 bmse000065 5 6 1 80.973 1 1 1 1 C6 bmse000065 5 6 1 80.973 1 1 1 1 C5 bmse000065 5 6 1 80.973 1 1 1 1 C3 bmse000065 5 7 1 78.089 1 1 1 1 C8 bmse000065 5 7 1 78.089 1 1 1 1 C7 bmse000065 5 7 1 78.089 1 1 1 1 C10 bmse000065 5 7 1 78.089 1 1 1 1 C4 bmse000065 5 7 1 78.089 1 1 1 1 C9 bmse000065 5 7 1 78.089 1 1 1 1 C6 bmse000065 5 7 1 78.089 1 1 1 1 C5 bmse000065 5 7 1 78.089 1 1 1 1 C3 bmse000065 5 8 1 77.533 1 1 1 1 C8 bmse000065 5 8 1 77.533 1 1 1 1 C7 bmse000065 5 8 1 77.533 1 1 1 1 C10 bmse000065 5 8 1 77.533 1 1 1 1 C4 bmse000065 5 8 1 77.533 1 1 1 1 C9 bmse000065 5 8 1 77.533 1 1 1 1 C6 bmse000065 5 8 1 77.533 1 1 1 1 C5 bmse000065 5 8 1 77.533 1 1 1 1 C3 bmse000065 5 9 1 77.085 1 1 1 1 C8 bmse000065 5 9 1 77.085 1 1 1 1 C7 bmse000065 5 9 1 77.085 1 1 1 1 C10 bmse000065 5 9 1 77.085 1 1 1 1 C4 bmse000065 5 9 1 77.085 1 1 1 1 C9 bmse000065 5 9 1 77.085 1 1 1 1 C6 bmse000065 5 9 1 77.085 1 1 1 1 C5 bmse000065 5 9 1 77.085 1 1 1 1 C3 bmse000065 5 10 1 76.529 1 1 1 1 C8 bmse000065 5 10 1 76.529 1 1 1 1 C7 bmse000065 5 10 1 76.529 1 1 1 1 C10 bmse000065 5 10 1 76.529 1 1 1 1 C4 bmse000065 5 10 1 76.529 1 1 1 1 C9 bmse000065 5 10 1 76.529 1 1 1 1 C6 bmse000065 5 10 1 76.529 1 1 1 1 C5 bmse000065 5 10 1 76.529 1 1 1 1 C3 bmse000065 5 11 1 75.229 1 1 1 1 C8 bmse000065 5 11 1 75.229 1 1 1 1 C7 bmse000065 5 11 1 75.229 1 1 1 1 C10 bmse000065 5 11 1 75.229 1 1 1 1 C4 bmse000065 5 11 1 75.229 1 1 1 1 C9 bmse000065 5 11 1 75.229 1 1 1 1 C6 bmse000065 5 11 1 75.229 1 1 1 1 C5 bmse000065 5 11 1 75.229 1 1 1 1 C3 bmse000065 5 12 1 74.14 1 1 1 1 C8 bmse000065 5 12 1 74.14 1 1 1 1 C7 bmse000065 5 12 1 74.14 1 1 1 1 C10 bmse000065 5 12 1 74.14 1 1 1 1 C4 bmse000065 5 12 1 74.14 1 1 1 1 C9 bmse000065 5 12 1 74.14 1 1 1 1 C6 bmse000065 5 12 1 74.14 1 1 1 1 C5 bmse000065 5 12 1 74.14 1 1 1 1 C3 bmse000065 5 13 1 73.868 1 1 1 1 C8 bmse000065 5 13 1 73.868 1 1 1 1 C7 bmse000065 5 13 1 73.868 1 1 1 1 C10 bmse000065 5 13 1 73.868 1 1 1 1 C4 bmse000065 5 13 1 73.868 1 1 1 1 C9 bmse000065 5 13 1 73.868 1 1 1 1 C6 bmse000065 5 13 1 73.868 1 1 1 1 C5 bmse000065 5 13 1 73.868 1 1 1 1 C3 bmse000065 5 14 1 73.689 1 1 1 1 C8 bmse000065 5 14 1 73.689 1 1 1 1 C7 bmse000065 5 14 1 73.689 1 1 1 1 C10 bmse000065 5 14 1 73.689 1 1 1 1 C4 bmse000065 5 14 1 73.689 1 1 1 1 C9 bmse000065 5 14 1 73.689 1 1 1 1 C6 bmse000065 5 14 1 73.689 1 1 1 1 C5 bmse000065 5 14 1 73.689 1 1 1 1 C3 bmse000065 5 15 1 72.836 1 1 1 1 C8 bmse000065 5 15 1 72.836 1 1 1 1 C7 bmse000065 5 15 1 72.836 1 1 1 1 C10 bmse000065 5 15 1 72.836 1 1 1 1 C4 bmse000065 5 15 1 72.836 1 1 1 1 C9 bmse000065 5 15 1 72.836 1 1 1 1 C6 bmse000065 5 15 1 72.836 1 1 1 1 C5 bmse000065 5 15 1 72.836 1 1 1 1 C3 bmse000065 5 16 1 71.276 1 1 1 1 C8 bmse000065 5 16 1 71.276 1 1 1 1 C7 bmse000065 5 16 1 71.276 1 1 1 1 C10 bmse000065 5 16 1 71.276 1 1 1 1 C4 bmse000065 5 16 1 71.276 1 1 1 1 C9 bmse000065 5 16 1 71.276 1 1 1 1 C6 bmse000065 5 16 1 71.276 1 1 1 1 C5 bmse000065 5 16 1 71.276 1 1 1 1 C3 bmse000065 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 bmse000065 _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 bmse000065 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 bmse000065 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000065 6 2 bmse000065 6 3 bmse000065 6 4 bmse000065 6 5 bmse000065 6 6 bmse000065 6 7 bmse000065 6 8 bmse000065 6 9 bmse000065 6 10 bmse000065 6 11 bmse000065 6 12 bmse000065 6 13 bmse000065 6 14 bmse000065 6 15 bmse000065 6 16 bmse000065 6 17 bmse000065 6 18 bmse000065 6 19 bmse000065 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 105.636 positive bmse000065 6 2 1 105.624 positive bmse000065 6 3 1 98.48 positive bmse000065 6 4 1 94.545 positive bmse000065 6 5 1 81.109 positive bmse000065 6 6 1 80.972 positive bmse000065 6 7 1 78.089 positive bmse000065 6 8 1 77.532 positive bmse000065 6 9 1 77.085 positive bmse000065 6 10 1 76.529 positive bmse000065 6 11 1 75.228 positive bmse000065 6 12 1 74.139 positive bmse000065 6 13 1 73.868 positive bmse000065 6 14 1 73.689 positive bmse000065 6 15 1 72.836 positive bmse000065 6 16 1 71.276 positive bmse000065 6 17 1 63.778 negative bmse000065 6 18 1 62.787 negative bmse000065 6 19 1 62.653 negative bmse000065 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 1 105.636 1 1 1 1 C12 bmse000065 6 2 1 105.624 1 1 1 1 C12 bmse000065 6 3 1 98.48 1 1 1 1 C11 bmse000065 6 4 1 94.545 1 1 1 1 C11 bmse000065 6 5 1 81.109 1 1 1 1 C8 bmse000065 6 5 1 81.109 1 1 1 1 C7 bmse000065 6 5 1 81.109 1 1 1 1 C10 bmse000065 6 5 1 81.109 1 1 1 1 C4 bmse000065 6 5 1 81.109 1 1 1 1 C9 bmse000065 6 5 1 81.109 1 1 1 1 C6 bmse000065 6 5 1 81.109 1 1 1 1 C5 bmse000065 6 5 1 81.109 1 1 1 1 C3 bmse000065 6 6 1 80.972 1 1 1 1 C8 bmse000065 6 6 1 80.972 1 1 1 1 C7 bmse000065 6 6 1 80.972 1 1 1 1 C10 bmse000065 6 6 1 80.972 1 1 1 1 C4 bmse000065 6 6 1 80.972 1 1 1 1 C9 bmse000065 6 6 1 80.972 1 1 1 1 C6 bmse000065 6 6 1 80.972 1 1 1 1 C5 bmse000065 6 6 1 80.972 1 1 1 1 C3 bmse000065 6 7 1 78.089 1 1 1 1 C8 bmse000065 6 7 1 78.089 1 1 1 1 C7 bmse000065 6 7 1 78.089 1 1 1 1 C10 bmse000065 6 7 1 78.089 1 1 1 1 C4 bmse000065 6 7 1 78.089 1 1 1 1 C9 bmse000065 6 7 1 78.089 1 1 1 1 C6 bmse000065 6 7 1 78.089 1 1 1 1 C5 bmse000065 6 7 1 78.089 1 1 1 1 C3 bmse000065 6 8 1 77.532 1 1 1 1 C8 bmse000065 6 8 1 77.532 1 1 1 1 C7 bmse000065 6 8 1 77.532 1 1 1 1 C10 bmse000065 6 8 1 77.532 1 1 1 1 C4 bmse000065 6 8 1 77.532 1 1 1 1 C9 bmse000065 6 8 1 77.532 1 1 1 1 C6 bmse000065 6 8 1 77.532 1 1 1 1 C5 bmse000065 6 8 1 77.532 1 1 1 1 C3 bmse000065 6 9 1 77.085 1 1 1 1 C8 bmse000065 6 9 1 77.085 1 1 1 1 C7 bmse000065 6 9 1 77.085 1 1 1 1 C10 bmse000065 6 9 1 77.085 1 1 1 1 C4 bmse000065 6 9 1 77.085 1 1 1 1 C9 bmse000065 6 9 1 77.085 1 1 1 1 C6 bmse000065 6 9 1 77.085 1 1 1 1 C5 bmse000065 6 9 1 77.085 1 1 1 1 C3 bmse000065 6 10 1 76.529 1 1 1 1 C8 bmse000065 6 10 1 76.529 1 1 1 1 C7 bmse000065 6 10 1 76.529 1 1 1 1 C10 bmse000065 6 10 1 76.529 1 1 1 1 C4 bmse000065 6 10 1 76.529 1 1 1 1 C9 bmse000065 6 10 1 76.529 1 1 1 1 C6 bmse000065 6 10 1 76.529 1 1 1 1 C5 bmse000065 6 10 1 76.529 1 1 1 1 C3 bmse000065 6 11 1 75.228 1 1 1 1 C8 bmse000065 6 11 1 75.228 1 1 1 1 C7 bmse000065 6 11 1 75.228 1 1 1 1 C10 bmse000065 6 11 1 75.228 1 1 1 1 C4 bmse000065 6 11 1 75.228 1 1 1 1 C9 bmse000065 6 11 1 75.228 1 1 1 1 C6 bmse000065 6 11 1 75.228 1 1 1 1 C5 bmse000065 6 11 1 75.228 1 1 1 1 C3 bmse000065 6 12 1 74.139 1 1 1 1 C8 bmse000065 6 12 1 74.139 1 1 1 1 C7 bmse000065 6 12 1 74.139 1 1 1 1 C10 bmse000065 6 12 1 74.139 1 1 1 1 C4 bmse000065 6 12 1 74.139 1 1 1 1 C9 bmse000065 6 12 1 74.139 1 1 1 1 C6 bmse000065 6 12 1 74.139 1 1 1 1 C5 bmse000065 6 12 1 74.139 1 1 1 1 C3 bmse000065 6 13 1 73.868 1 1 1 1 C8 bmse000065 6 13 1 73.868 1 1 1 1 C7 bmse000065 6 13 1 73.868 1 1 1 1 C10 bmse000065 6 13 1 73.868 1 1 1 1 C4 bmse000065 6 13 1 73.868 1 1 1 1 C9 bmse000065 6 13 1 73.868 1 1 1 1 C6 bmse000065 6 13 1 73.868 1 1 1 1 C5 bmse000065 6 13 1 73.868 1 1 1 1 C3 bmse000065 6 14 1 73.689 1 1 1 1 C8 bmse000065 6 14 1 73.689 1 1 1 1 C7 bmse000065 6 14 1 73.689 1 1 1 1 C10 bmse000065 6 14 1 73.689 1 1 1 1 C4 bmse000065 6 14 1 73.689 1 1 1 1 C9 bmse000065 6 14 1 73.689 1 1 1 1 C6 bmse000065 6 14 1 73.689 1 1 1 1 C5 bmse000065 6 14 1 73.689 1 1 1 1 C3 bmse000065 6 15 1 72.836 1 1 1 1 C8 bmse000065 6 15 1 72.836 1 1 1 1 C7 bmse000065 6 15 1 72.836 1 1 1 1 C10 bmse000065 6 15 1 72.836 1 1 1 1 C4 bmse000065 6 15 1 72.836 1 1 1 1 C9 bmse000065 6 15 1 72.836 1 1 1 1 C6 bmse000065 6 15 1 72.836 1 1 1 1 C5 bmse000065 6 15 1 72.836 1 1 1 1 C3 bmse000065 6 16 1 71.276 1 1 1 1 C8 bmse000065 6 16 1 71.276 1 1 1 1 C7 bmse000065 6 16 1 71.276 1 1 1 1 C10 bmse000065 6 16 1 71.276 1 1 1 1 C4 bmse000065 6 16 1 71.276 1 1 1 1 C9 bmse000065 6 16 1 71.276 1 1 1 1 C6 bmse000065 6 16 1 71.276 1 1 1 1 C5 bmse000065 6 16 1 71.276 1 1 1 1 C3 bmse000065 6 17 1 63.778 1 1 1 1 C2 bmse000065 6 17 1 63.778 1 1 1 1 C1 bmse000065 6 18 1 62.787 1 1 1 1 C2 bmse000065 6 18 1 62.787 1 1 1 1 C1 bmse000065 6 19 1 62.653 1 1 1 1 C2 bmse000065 6 19 1 62.653 1 1 1 1 C1 bmse000065 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 bmse000065 _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 bmse000065 7 2 C 13 'Full C' 18854.049891114 bmse000065 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 bmse000065 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000065 7 2 bmse000065 7 3 bmse000065 7 4 bmse000065 7 5 bmse000065 7 6 bmse000065 7 7 bmse000065 7 8 bmse000065 7 9 bmse000065 7 10 bmse000065 7 11 bmse000065 7 12 bmse000065 7 13 bmse000065 7 14 bmse000065 7 15 bmse000065 7 16 bmse000065 7 17 bmse000065 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 4.442 1JCH bmse000065 7 1 2 105.606 1JCH bmse000065 7 2 1 4.661 1JCH bmse000065 7 2 2 98.43 1JCH bmse000065 7 3 1 5.215 1JCH bmse000065 7 3 2 94.473 1JCH bmse000065 7 4 1 3.652 1JCH bmse000065 7 4 2 80.991 1JCH bmse000065 7 5 1 3.721 1JCH bmse000065 7 5 2 78.069 1JCH bmse000065 7 6 1 3.604 1JCH bmse000065 7 6 2 77.431 1JCH bmse000065 7 7 1 3.641 1JCH bmse000065 7 7 2 77.119 1JCH bmse000065 7 8 1 3.282 1JCH bmse000065 7 8 2 76.496 1JCH bmse000065 7 9 1 3.655 1JCH bmse000065 7 9 2 75.143 1JCH bmse000065 7 10 1 3.821 1JCH bmse000065 7 10 2 74.105 1JCH bmse000065 7 11 1 3.54 1JCH bmse000065 7 11 2 73.667 1JCH bmse000065 7 12 1 3.941 1JCH bmse000065 7 12 2 72.804 1JCH bmse000065 7 13 1 3.921 1JCH bmse000065 7 13 2 71.278 1JCH bmse000065 7 14 1 3.76 1JCH bmse000065 7 14 2 63.76 1JCH bmse000065 7 15 1 3.799 1JCH bmse000065 7 15 2 62.757 1JCH bmse000065 7 16 1 3.945 1JCH bmse000065 7 16 2 62.757 1JCH bmse000065 7 17 1 3.864 1JCH bmse000065 7 17 2 62.617 1JCH bmse000065 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 4.442 1 1 1 1 H37 bmse000065 7 1 2 105.606 1 1 1 1 C12 bmse000065 7 2 1 4.661 1 1 1 1 H36 bmse000065 7 2 2 98.43 1 1 1 1 C11 bmse000065 7 3 1 5.215 1 1 1 1 H36 bmse000065 7 3 2 94.473 1 1 1 1 C11 bmse000065 7 4 1 3.652 1 1 1 1 H34 bmse000065 7 4 1 3.652 1 1 1 1 H31 bmse000065 7 4 1 3.652 1 1 1 1 H30 bmse000065 7 4 1 3.652 1 1 1 1 H28 bmse000065 7 4 1 3.652 1 1 1 1 H33 bmse000065 7 4 1 3.652 1 1 1 1 H32 bmse000065 7 4 1 3.652 1 1 1 1 H35 bmse000065 7 4 1 3.652 1 1 1 1 H29 bmse000065 7 4 2 80.991 1 1 1 1 C11 bmse000065 7 4 2 80.991 1 1 1 1 C8 bmse000065 7 4 2 80.991 1 1 1 1 C7 bmse000065 7 4 2 80.991 1 1 1 1 C10 bmse000065 7 4 2 80.991 1 1 1 1 C4 bmse000065 7 4 2 80.991 1 1 1 1 C9 bmse000065 7 4 2 80.991 1 1 1 1 C6 bmse000065 7 4 2 80.991 1 1 1 1 C5 bmse000065 7 4 2 80.991 1 1 1 1 C3 bmse000065 7 5 1 3.721 1 1 1 1 H34 bmse000065 7 5 1 3.721 1 1 1 1 H31 bmse000065 7 5 1 3.721 1 1 1 1 H30 bmse000065 7 5 1 3.721 1 1 1 1 H28 bmse000065 7 5 1 3.721 1 1 1 1 H33 bmse000065 7 5 1 3.721 1 1 1 1 H32 bmse000065 7 5 1 3.721 1 1 1 1 H35 bmse000065 7 5 1 3.721 1 1 1 1 H29 bmse000065 7 5 2 78.069 1 1 1 1 C11 bmse000065 7 5 2 78.069 1 1 1 1 C8 bmse000065 7 5 2 78.069 1 1 1 1 C7 bmse000065 7 5 2 78.069 1 1 1 1 C10 bmse000065 7 5 2 78.069 1 1 1 1 C4 bmse000065 7 5 2 78.069 1 1 1 1 C9 bmse000065 7 5 2 78.069 1 1 1 1 C6 bmse000065 7 5 2 78.069 1 1 1 1 C5 bmse000065 7 5 2 78.069 1 1 1 1 C3 bmse000065 7 6 1 3.604 1 1 1 1 H34 bmse000065 7 6 1 3.604 1 1 1 1 H31 bmse000065 7 6 1 3.604 1 1 1 1 H30 bmse000065 7 6 1 3.604 1 1 1 1 H28 bmse000065 7 6 1 3.604 1 1 1 1 H33 bmse000065 7 6 1 3.604 1 1 1 1 H32 bmse000065 7 6 1 3.604 1 1 1 1 H35 bmse000065 7 6 1 3.604 1 1 1 1 H29 bmse000065 7 6 2 77.431 1 1 1 1 C11 bmse000065 7 6 2 77.431 1 1 1 1 C8 bmse000065 7 6 2 77.431 1 1 1 1 C7 bmse000065 7 6 2 77.431 1 1 1 1 C10 bmse000065 7 6 2 77.431 1 1 1 1 C4 bmse000065 7 6 2 77.431 1 1 1 1 C9 bmse000065 7 6 2 77.431 1 1 1 1 C6 bmse000065 7 6 2 77.431 1 1 1 1 C5 bmse000065 7 6 2 77.431 1 1 1 1 C3 bmse000065 7 7 1 3.641 1 1 1 1 H34 bmse000065 7 7 1 3.641 1 1 1 1 H31 bmse000065 7 7 1 3.641 1 1 1 1 H30 bmse000065 7 7 1 3.641 1 1 1 1 H28 bmse000065 7 7 1 3.641 1 1 1 1 H33 bmse000065 7 7 1 3.641 1 1 1 1 H32 bmse000065 7 7 1 3.641 1 1 1 1 H35 bmse000065 7 7 1 3.641 1 1 1 1 H29 bmse000065 7 7 2 77.119 1 1 1 1 C11 bmse000065 7 7 2 77.119 1 1 1 1 C8 bmse000065 7 7 2 77.119 1 1 1 1 C7 bmse000065 7 7 2 77.119 1 1 1 1 C10 bmse000065 7 7 2 77.119 1 1 1 1 C4 bmse000065 7 7 2 77.119 1 1 1 1 C9 bmse000065 7 7 2 77.119 1 1 1 1 C6 bmse000065 7 7 2 77.119 1 1 1 1 C5 bmse000065 7 7 2 77.119 1 1 1 1 C3 bmse000065 7 8 1 3.282 1 1 1 1 H34 bmse000065 7 8 1 3.282 1 1 1 1 H31 bmse000065 7 8 1 3.282 1 1 1 1 H30 bmse000065 7 8 1 3.282 1 1 1 1 H28 bmse000065 7 8 1 3.282 1 1 1 1 H33 bmse000065 7 8 1 3.282 1 1 1 1 H32 bmse000065 7 8 1 3.282 1 1 1 1 H35 bmse000065 7 8 1 3.282 1 1 1 1 H29 bmse000065 7 8 2 76.496 1 1 1 1 C11 bmse000065 7 8 2 76.496 1 1 1 1 C8 bmse000065 7 8 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1 1 H33 bmse000065 7 10 1 3.821 1 1 1 1 H32 bmse000065 7 10 1 3.821 1 1 1 1 H35 bmse000065 7 10 1 3.821 1 1 1 1 H29 bmse000065 7 10 2 74.105 1 1 1 1 C11 bmse000065 7 10 2 74.105 1 1 1 1 C8 bmse000065 7 10 2 74.105 1 1 1 1 C7 bmse000065 7 10 2 74.105 1 1 1 1 C10 bmse000065 7 10 2 74.105 1 1 1 1 C4 bmse000065 7 10 2 74.105 1 1 1 1 C9 bmse000065 7 10 2 74.105 1 1 1 1 C6 bmse000065 7 10 2 74.105 1 1 1 1 C5 bmse000065 7 10 2 74.105 1 1 1 1 C3 bmse000065 7 11 1 3.54 1 1 1 1 H34 bmse000065 7 11 1 3.54 1 1 1 1 H31 bmse000065 7 11 1 3.54 1 1 1 1 H30 bmse000065 7 11 1 3.54 1 1 1 1 H28 bmse000065 7 11 1 3.54 1 1 1 1 H33 bmse000065 7 11 1 3.54 1 1 1 1 H32 bmse000065 7 11 1 3.54 1 1 1 1 H35 bmse000065 7 11 1 3.54 1 1 1 1 H29 bmse000065 7 11 2 73.667 1 1 1 1 C11 bmse000065 7 11 2 73.667 1 1 1 1 C8 bmse000065 7 11 2 73.667 1 1 1 1 C7 bmse000065 7 11 2 73.667 1 1 1 1 C10 bmse000065 7 11 2 73.667 1 1 1 1 C4 bmse000065 7 11 2 73.667 1 1 1 1 C9 bmse000065 7 11 2 73.667 1 1 1 1 C6 bmse000065 7 11 2 73.667 1 1 1 1 C5 bmse000065 7 11 2 73.667 1 1 1 1 C3 bmse000065 7 12 1 3.941 1 1 1 1 H34 bmse000065 7 12 1 3.941 1 1 1 1 H31 bmse000065 7 12 1 3.941 1 1 1 1 H30 bmse000065 7 12 1 3.941 1 1 1 1 H28 bmse000065 7 12 1 3.941 1 1 1 1 H33 bmse000065 7 12 1 3.941 1 1 1 1 H32 bmse000065 7 12 1 3.941 1 1 1 1 H35 bmse000065 7 12 1 3.941 1 1 1 1 H29 bmse000065 7 12 2 72.804 1 1 1 1 C11 bmse000065 7 12 2 72.804 1 1 1 1 C8 bmse000065 7 12 2 72.804 1 1 1 1 C7 bmse000065 7 12 2 72.804 1 1 1 1 C10 bmse000065 7 12 2 72.804 1 1 1 1 C4 bmse000065 7 12 2 72.804 1 1 1 1 C9 bmse000065 7 12 2 72.804 1 1 1 1 C6 bmse000065 7 12 2 72.804 1 1 1 1 C5 bmse000065 7 12 2 72.804 1 1 1 1 C3 bmse000065 7 13 1 3.921 1 1 1 1 H34 bmse000065 7 13 1 3.921 1 1 1 1 H31 bmse000065 7 13 1 3.921 1 1 1 1 H30 bmse000065 7 13 1 3.921 1 1 1 1 H28 bmse000065 7 13 1 3.921 1 1 1 1 H33 bmse000065 7 13 1 3.921 1 1 1 1 H32 bmse000065 7 13 1 3.921 1 1 1 1 H35 bmse000065 7 13 1 3.921 1 1 1 1 H29 bmse000065 7 13 2 71.278 1 1 1 1 C11 bmse000065 7 13 2 71.278 1 1 1 1 C8 bmse000065 7 13 2 71.278 1 1 1 1 C7 bmse000065 7 13 2 71.278 1 1 1 1 C10 bmse000065 7 13 2 71.278 1 1 1 1 C4 bmse000065 7 13 2 71.278 1 1 1 1 C9 bmse000065 7 13 2 71.278 1 1 1 1 C6 bmse000065 7 13 2 71.278 1 1 1 1 C5 bmse000065 7 13 2 71.278 1 1 1 1 C3 bmse000065 7 14 1 3.76 1 1 1 1 H24 bmse000065 7 14 1 3.76 1 1 1 1 H25 bmse000065 7 14 1 3.76 1 1 1 1 H26 bmse000065 7 14 1 3.76 1 1 1 1 H27 bmse000065 7 14 2 63.76 1 1 1 1 C2 bmse000065 7 14 2 63.76 1 1 1 1 C1 bmse000065 7 15 1 3.799 1 1 1 1 H24 bmse000065 7 15 1 3.799 1 1 1 1 H25 bmse000065 7 15 1 3.799 1 1 1 1 H26 bmse000065 7 15 1 3.799 1 1 1 1 H27 bmse000065 7 15 2 62.757 1 1 1 1 C2 bmse000065 7 15 2 62.757 1 1 1 1 C1 bmse000065 7 16 1 3.945 1 1 1 1 H24 bmse000065 7 16 1 3.945 1 1 1 1 H25 bmse000065 7 16 1 3.945 1 1 1 1 H26 bmse000065 7 16 1 3.945 1 1 1 1 H27 bmse000065 7 16 2 62.757 1 1 1 1 C2 bmse000065 7 16 2 62.757 1 1 1 1 C1 bmse000065 7 17 1 3.864 1 1 1 1 H24 bmse000065 7 17 1 3.864 1 1 1 1 H25 bmse000065 7 17 1 3.864 1 1 1 1 H26 bmse000065 7 17 1 3.864 1 1 1 1 H27 bmse000065 7 17 2 62.617 1 1 1 1 C2 bmse000065 7 17 2 62.617 1 1 1 1 C1 bmse000065 7 stop_ save_