data_bmse000065 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 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name lactose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _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.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 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000065 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000065 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000065 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000065 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000065 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000065 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000065 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000065 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000065 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000065 12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000065 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000065 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000065 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000065 16 2011-04-26 2011-04-26 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000065 17 2011-04-26 2011-04-26 update BMRB "Replaced spectral data with new data and images" bmse000065 18 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000065 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000065 20 2011-10-13 2011-10-13 update Author "removed previous spectral peaks" bmse000065 21 2011-10-13 2011-10-13 update Author "Assignments by na ?" bmse000065 22 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000065 23 2012-03-28 2012-03-28 update BMRB "removed existing assignments, existing spectral peaks" bmse000065 24 2012-03-28 2012-03-28 update BMRB "Updating or adding transitions and assignments - again" bmse000065 25 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000065 26 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000065 27 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000065 28 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000065 29 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000065 30 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164911 to database loop" bmse000065 31 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000065 32 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000065 33 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000065 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? 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_ 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.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 lactose 1 $lactose yes native no no . . . bmse000065 1 stop_ save_ save_lactose _Entity.Sf_category entity _Entity.Sf_framecode lactose _Entity.Entry_ID bmse000065 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $lactose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000065 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $lactose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000065 1 stop_ save_ 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.BMRB_code ? _Chem_comp.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula '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 standards/lactose/lit/3542.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/lactose/lit/3542.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 6.0010 -1.0000 bmse000065 1 C2 C ? ? ? ? 6.0010 -2.0000 bmse000065 1 C3 C ? ? ? ? 5.1350 -2.5000 bmse000065 1 C4 C ? ? ? ? 4.2690 -2.0000 bmse000065 1 C5 C ? ? ? ? 4.2690 -1.0000 bmse000065 1 C6 C ? ? ? ? 3.4030 -0.5000 bmse000065 1 O7 O ? ? ? ? 6.8671 -0.5000 bmse000065 1 O8 O ? ? ? ? 6.8671 -2.5000 bmse000065 1 O9 O ? ? ? ? 5.1350 -3.5000 bmse000065 1 O10 O ? ? ? ? 3.4030 -2.5000 bmse000065 1 O11 O ? ? ? ? 5.1350 -0.5000 bmse000065 1 O12 O ? ? ? ? 2.5369 -1.0000 bmse000065 1 C13 C ? ? ? ? 6.8671 2.5000 bmse000065 1 C14 C ? ? ? ? 7.7331 2.0000 bmse000065 1 C15 C ? ? ? ? 7.7331 1.0000 bmse000065 1 C16 C ? ? ? ? 6.8671 0.5000 bmse000065 1 C17 C ? ? ? ? 6.0010 1.0000 bmse000065 1 C18 C ? ? ? ? 5.1350 0.5000 bmse000065 1 O19 O ? ? ? ? 6.8671 3.5000 bmse000065 1 O20 O ? ? ? ? 8.5991 2.5000 bmse000065 1 O21 O ? ? ? ? 8.5991 0.5000 bmse000065 1 O22 O ? ? ? ? 6.0010 2.0000 bmse000065 1 O23 O ? ? ? ? 4.2690 1.0000 bmse000065 1 H24 H ? ? ? ? 6.5380 -1.3100 bmse000065 1 H25 H ? ? ? ? 6.5380 -1.6900 bmse000065 1 H26 H ? ? ? ? 5.6719 -2.8100 bmse000065 1 H27 H ? ? ? ? 4.2690 -2.6200 bmse000065 1 H28 H ? ? ? ? 4.2690 -0.3800 bmse000065 1 H29 H ? ? ? ? 3.8015 -0.0251 bmse000065 1 H30 H ? ? ? ? 3.0044 -0.0251 bmse000065 1 H31 H ? ? ? ? 6.8671 -3.1200 bmse000065 1 H32 H ? ? ? ? 4.5981 -3.8100 bmse000065 1 H33 H ? ? ? ? 3.4030 -3.1200 bmse000065 1 H34 H ? ? ? ? 2.0000 -0.6900 bmse000065 1 H35 H ? ? ? ? 7.4040 2.8100 bmse000065 1 H36 H ? ? ? ? 7.7331 2.6200 bmse000065 1 H37 H ? ? ? ? 7.7331 0.3800 bmse000065 1 H38 H ? ? ? ? 6.3301 0.1900 bmse000065 1 H39 H ? ? ? ? 5.4641 1.3100 bmse000065 1 H40 H ? ? ? ? 4.7365 0.0251 bmse000065 1 H41 H ? ? ? ? 5.5335 0.0251 bmse000065 1 H42 H ? ? ? ? 6.3301 3.8100 bmse000065 1 H43 H ? ? ? ? 8.5991 3.1200 bmse000065 1 H44 H ? ? ? ? 9.1360 0.8100 bmse000065 1 H45 H ? ? ? ? 4.2690 1.6200 bmse000065 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000065 1 C2 C2 BMRB bmse000065 1 C3 C3 BMRB bmse000065 1 C4 C4 BMRB bmse000065 1 C5 C5 BMRB bmse000065 1 C6 C6 BMRB bmse000065 1 O7 O7 BMRB bmse000065 1 O8 O8 BMRB bmse000065 1 O9 O9 BMRB bmse000065 1 O10 O10 BMRB bmse000065 1 O11 O11 BMRB bmse000065 1 O12 O12 BMRB bmse000065 1 C13 C13 BMRB bmse000065 1 C14 C14 BMRB bmse000065 1 C15 C15 BMRB bmse000065 1 C16 C16 BMRB bmse000065 1 C17 C17 BMRB bmse000065 1 C18 C18 BMRB bmse000065 1 O19 O19 BMRB bmse000065 1 O20 O20 BMRB bmse000065 1 O21 O21 BMRB bmse000065 1 O22 O22 BMRB bmse000065 1 O23 O23 BMRB bmse000065 1 H24 H24 BMRB bmse000065 1 H25 H25 BMRB bmse000065 1 H26 H26 BMRB bmse000065 1 H27 H27 BMRB bmse000065 1 H28 H28 BMRB bmse000065 1 H29 H29 BMRB bmse000065 1 H30 H30 BMRB bmse000065 1 H31 H31 BMRB bmse000065 1 H32 H32 BMRB bmse000065 1 H33 H33 BMRB bmse000065 1 H34 H34 BMRB bmse000065 1 H35 H35 BMRB bmse000065 1 H36 H36 BMRB bmse000065 1 H37 H37 BMRB bmse000065 1 H38 H38 BMRB bmse000065 1 H39 H39 BMRB bmse000065 1 H40 H40 BMRB bmse000065 1 H41 H41 BMRB bmse000065 1 H42 H42 BMRB bmse000065 1 H43 H43 BMRB bmse000065 1 H44 H44 BMRB bmse000065 1 H45 H45 BMRB 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C2 ? bmse000065 1 2 covalent SING C1 O7 ? bmse000065 1 3 covalent SING C1 O11 ? bmse000065 1 4 covalent SING C1 H24 ? bmse000065 1 5 covalent SING C2 C3 ? bmse000065 1 6 covalent SING C2 O8 ? bmse000065 1 7 covalent SING C2 H25 ? bmse000065 1 8 covalent SING C3 C4 ? bmse000065 1 9 covalent SING C3 O9 ? bmse000065 1 10 covalent SING C3 H26 ? bmse000065 1 11 covalent SING C4 C5 ? bmse000065 1 12 covalent SING C4 O10 ? bmse000065 1 13 covalent SING C4 H27 ? bmse000065 1 14 covalent SING C5 C6 ? bmse000065 1 15 covalent SING C5 O11 ? bmse000065 1 16 covalent SING C5 H28 ? bmse000065 1 17 covalent SING C6 O12 ? bmse000065 1 18 covalent SING C6 H29 ? bmse000065 1 19 covalent SING C6 H30 ? bmse000065 1 20 covalent SING O7 C16 ? bmse000065 1 21 covalent SING O8 H31 ? bmse000065 1 22 covalent SING O9 H32 ? bmse000065 1 23 covalent SING O10 H33 ? bmse000065 1 24 covalent SING O12 H34 ? bmse000065 1 25 covalent SING C13 C14 ? bmse000065 1 26 covalent SING C13 O19 ? bmse000065 1 27 covalent SING C13 O22 ? bmse000065 1 28 covalent SING C13 H35 ? bmse000065 1 29 covalent SING C14 C15 ? bmse000065 1 30 covalent SING C14 O20 ? bmse000065 1 31 covalent SING C14 H36 ? bmse000065 1 32 covalent SING C15 C16 ? bmse000065 1 33 covalent SING C15 O21 ? bmse000065 1 34 covalent SING C15 H37 ? bmse000065 1 35 covalent SING C16 C17 ? bmse000065 1 36 covalent SING C16 H38 ? bmse000065 1 37 covalent SING C17 C18 ? bmse000065 1 38 covalent SING C17 O22 ? bmse000065 1 39 covalent SING C17 H39 ? bmse000065 1 40 covalent SING C18 O23 ? bmse000065 1 41 covalent SING C18 H40 ? bmse000065 1 42 covalent SING C18 H41 ? bmse000065 1 43 covalent SING O19 H42 ? bmse000065 1 44 covalent SING O20 H43 ? bmse000065 1 45 covalent SING O21 H44 ? bmse000065 1 46 covalent SING O23 H45 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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_ 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_err _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_ 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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000065 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H, 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 1 $Bruker_DMX_500 ? ? bmse000065 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/lactose/nmr/bmse000065/1H.5/* "Time-domain (raw spectral data)" ? bmse000065 1 1 standards/lactose/nmr/bmse000065/spectra_png/1H.5/00.png "Spectral image" ? bmse000065 1 1 standards/lactose/nmr/bmse000065/spectra_png/1H.5/01.png "Spectral image" ? bmse000065 1 1 standards/lactose/nmr/bmse000065/spectra_png/1H.5/02.png "Spectral image" ? bmse000065 1 1 standards/lactose/nmr/bmse000065/spectra_png/1H.5/03.png "Spectral image" ? bmse000065 1 2 standards/lactose/nmr/bmse000065/1H_2/* "Time-domain (raw spectral data)" ? bmse000065 1 2 standards/lactose/nmr/bmse000065/spectra_png/1H_2/00.png "Spectral image" ? bmse000065 1 2 standards/lactose/nmr/bmse000065/spectra_png/1H_2/01.png "Spectral image" ? bmse000065 1 2 standards/lactose/nmr/bmse000065/spectra_png/1H_2/02.png "Spectral image" ? bmse000065 1 2 standards/lactose/nmr/bmse000065/spectra_png/1H_2/03.png "Spectral image" ? bmse000065 1 3 standards/lactose/nmr/bmse000065/1H/* "Time-domain (raw spectral data)" ? bmse000065 1 3 standards/lactose/nmr/bmse000065/spectra_png/1H/00.png "Spectral image" ? bmse000065 1 3 standards/lactose/nmr/bmse000065/spectra_png/1H/01.png "Spectral image" ? bmse000065 1 3 standards/lactose/nmr/bmse000065/spectra_png/1H/02.png "Spectral image" ? bmse000065 1 4 standards/lactose/nmr/bmse000065/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000065 1 4 standards/lactose/nmr/bmse000065/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000065 1 4 standards/lactose/nmr/bmse000065/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000065 1 5 standards/lactose/nmr/bmse000065/13C/* "Time-domain (raw spectral data)" ? bmse000065 1 5 standards/lactose/nmr/bmse000065/spectra_png/13C/00.png "Spectral image" ? bmse000065 1 5 standards/lactose/nmr/bmse000065/spectra_png/13C/01.png "Spectral image" ? bmse000065 1 6 standards/lactose/nmr/bmse000065/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000065 1 6 standards/lactose/nmr/bmse000065/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000065 1 6 standards/lactose/nmr/bmse000065/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000065 1 7 standards/lactose/nmr/bmse000065/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000065 1 7 standards/lactose/nmr/bmse000065/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000065 1 7 standards/lactose/nmr/bmse000065/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000065 1 8 standards/lactose/nmr/bmse000065/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000065 1 8 standards/lactose/nmr/bmse000065/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000065 1 8 standards/lactose/nmr/bmse000065/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000065 1 9 standards/lactose/nmr/bmse000065/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000065 1 9 standards/lactose/nmr/bmse000065/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000065 1 9 standards/lactose/nmr/bmse000065/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000065 1 10 standards/lactose/nmr/bmse000065/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000065 1 10 standards/lactose/nmr/bmse000065/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000065 1 10 standards/lactose/nmr/bmse000065/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000065 1 11 standards/lactose/nmr/bmse000065/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000065 1 11 standards/lactose/nmr/bmse000065/spectra_png/1H_13C_HSQC_SW_small/00.jpg "Spectral image" ? bmse000065 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000065 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? 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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H, 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.Method_ID _Chem_shift_software.Method_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 105.639 ? ? 1 ? ? ? C1 ? bmse000065 1 2 1 1 1 C1 C 13 105.624 ? ? 1 ? ? ? C1 ? bmse000065 1 3 1 1 1 C2 C 13 81.112 ? ? 4 ? ? ? C2 ? bmse000065 1 4 1 1 1 C2 C 13 80.978 ? ? 4 ? ? ? C2 ? bmse000065 1 5 1 1 1 C2 C 13 78.091 ? ? 4 ? ? ? C2 ? bmse000065 1 6 1 1 1 C2 C 13 77.534 ? ? 4 ? ? ? C2 ? bmse000065 1 7 1 1 1 C2 C 13 77.088 ? ? 4 ? ? ? C2 ? bmse000065 1 8 1 1 1 C2 C 13 76.532 ? ? 4 ? ? ? C2 ? bmse000065 1 9 1 1 1 C2 C 13 75.231 ? ? 4 ? ? ? C2 ? bmse000065 1 10 1 1 1 C2 C 13 74.143 ? ? 4 ? ? ? C2 ? bmse000065 1 11 1 1 1 C2 C 13 73.870 ? ? 4 ? ? ? C2 ? bmse000065 1 12 1 1 1 C2 C 13 73.691 ? ? 4 ? ? ? C2 ? bmse000065 1 13 1 1 1 C2 C 13 72.838 ? ? 4 ? ? ? C2 ? bmse000065 1 14 1 1 1 C2 C 13 71.278 ? ? 4 ? ? ? C2 ? bmse000065 1 15 1 1 1 C3 C 13 81.112 ? ? 4 ? ? ? C3 ? bmse000065 1 16 1 1 1 C3 C 13 80.978 ? ? 4 ? ? ? C3 ? bmse000065 1 17 1 1 1 C3 C 13 78.091 ? ? 4 ? ? ? C3 ? bmse000065 1 18 1 1 1 C3 C 13 77.534 ? ? 4 ? ? ? C3 ? bmse000065 1 19 1 1 1 C3 C 13 77.088 ? ? 4 ? ? ? C3 ? bmse000065 1 20 1 1 1 C3 C 13 76.532 ? ? 4 ? ? ? C3 ? bmse000065 1 21 1 1 1 C3 C 13 75.231 ? ? 4 ? ? ? C3 ? bmse000065 1 22 1 1 1 C3 C 13 74.143 ? ? 4 ? ? ? C3 ? bmse000065 1 23 1 1 1 C3 C 13 73.870 ? ? 4 ? ? ? C3 ? bmse000065 1 24 1 1 1 C3 C 13 73.691 ? ? 4 ? ? ? C3 ? bmse000065 1 25 1 1 1 C3 C 13 72.838 ? ? 4 ? ? ? C3 ? bmse000065 1 26 1 1 1 C3 C 13 71.278 ? ? 4 ? ? ? C3 ? bmse000065 1 27 1 1 1 C4 C 13 81.112 ? ? 4 ? ? ? C4 ? bmse000065 1 28 1 1 1 C4 C 13 80.978 ? ? 4 ? ? ? C4 ? bmse000065 1 29 1 1 1 C4 C 13 78.091 ? ? 4 ? ? ? C4 ? bmse000065 1 30 1 1 1 C4 C 13 77.534 ? ? 4 ? ? ? C4 ? bmse000065 1 31 1 1 1 C4 C 13 77.088 ? ? 4 ? ? ? C4 ? bmse000065 1 32 1 1 1 C4 C 13 76.532 ? ? 4 ? ? ? C4 ? bmse000065 1 33 1 1 1 C4 C 13 75.231 ? ? 4 ? ? ? C4 ? bmse000065 1 34 1 1 1 C4 C 13 74.143 ? ? 4 ? ? ? C4 ? bmse000065 1 35 1 1 1 C4 C 13 73.870 ? ? 4 ? ? ? C4 ? bmse000065 1 36 1 1 1 C4 C 13 73.691 ? ? 4 ? ? ? C4 ? bmse000065 1 37 1 1 1 C4 C 13 72.838 ? ? 4 ? ? ? C4 ? bmse000065 1 38 1 1 1 C4 C 13 71.278 ? ? 4 ? ? ? C4 ? bmse000065 1 39 1 1 1 C5 C 13 81.112 ? ? 4 ? ? ? C5 ? bmse000065 1 40 1 1 1 C5 C 13 80.978 ? ? 4 ? ? ? C5 ? bmse000065 1 41 1 1 1 C5 C 13 78.091 ? ? 4 ? ? ? C5 ? bmse000065 1 42 1 1 1 C5 C 13 77.534 ? ? 4 ? ? ? C5 ? bmse000065 1 43 1 1 1 C5 C 13 77.088 ? ? 4 ? ? ? C5 ? bmse000065 1 44 1 1 1 C5 C 13 76.532 ? ? 4 ? ? ? C5 ? bmse000065 1 45 1 1 1 C5 C 13 75.231 ? ? 4 ? ? ? C5 ? bmse000065 1 46 1 1 1 C5 C 13 74.143 ? ? 4 ? ? ? C5 ? bmse000065 1 47 1 1 1 C5 C 13 73.870 ? ? 4 ? ? ? C5 ? bmse000065 1 48 1 1 1 C5 C 13 73.691 ? ? 4 ? ? ? C5 ? bmse000065 1 49 1 1 1 C5 C 13 72.838 ? ? 4 ? ? ? C5 ? bmse000065 1 50 1 1 1 C5 C 13 71.278 ? ? 4 ? ? ? C5 ? bmse000065 1 51 1 1 1 C6 C 13 62.791 ? ? 4 ? ? ? C6 ? bmse000065 1 52 1 1 1 C6 C 13 62.656 ? ? 4 ? ? ? C6 ? bmse000065 1 53 1 1 1 C6 C 13 63.781 ? ? 4 ? ? ? C6 ? bmse000065 1 54 1 1 1 C13 C 13 98.483 ? ? 1 ? ? ? C13 ? bmse000065 1 55 1 1 1 C13 C 13 94.549 ? ? 1 ? ? ? C13 ? bmse000065 1 56 1 1 1 C14 C 13 81.112 ? ? 4 ? ? ? C14 ? bmse000065 1 57 1 1 1 C14 C 13 80.978 ? ? 4 ? ? ? C14 ? bmse000065 1 58 1 1 1 C14 C 13 78.091 ? ? 4 ? ? ? C14 ? bmse000065 1 59 1 1 1 C14 C 13 77.534 ? ? 4 ? ? ? C14 ? bmse000065 1 60 1 1 1 C14 C 13 77.088 ? ? 4 ? ? ? C14 ? bmse000065 1 61 1 1 1 C14 C 13 76.532 ? ? 4 ? ? ? C14 ? bmse000065 1 62 1 1 1 C14 C 13 75.231 ? ? 4 ? ? ? C14 ? bmse000065 1 63 1 1 1 C14 C 13 74.143 ? ? 4 ? ? ? C14 ? bmse000065 1 64 1 1 1 C14 C 13 73.870 ? ? 4 ? ? ? C14 ? bmse000065 1 65 1 1 1 C14 C 13 73.691 ? ? 4 ? ? ? C14 ? bmse000065 1 66 1 1 1 C14 C 13 72.838 ? ? 4 ? ? ? C14 ? bmse000065 1 67 1 1 1 C14 C 13 71.278 ? ? 4 ? ? ? C14 ? bmse000065 1 68 1 1 1 C15 C 13 81.112 ? ? 4 ? ? ? C15 ? bmse000065 1 69 1 1 1 C15 C 13 80.978 ? ? 4 ? ? ? C15 ? bmse000065 1 70 1 1 1 C15 C 13 78.091 ? ? 4 ? ? ? C15 ? bmse000065 1 71 1 1 1 C15 C 13 77.534 ? ? 4 ? ? ? C15 ? bmse000065 1 72 1 1 1 C15 C 13 77.088 ? ? 4 ? ? ? C15 ? bmse000065 1 73 1 1 1 C15 C 13 76.532 ? ? 4 ? ? ? C15 ? bmse000065 1 74 1 1 1 C15 C 13 75.231 ? ? 4 ? ? ? C15 ? bmse000065 1 75 1 1 1 C15 C 13 74.143 ? ? 4 ? ? ? C15 ? bmse000065 1 76 1 1 1 C15 C 13 73.870 ? ? 4 ? ? ? C15 ? bmse000065 1 77 1 1 1 C15 C 13 73.691 ? ? 4 ? ? ? C15 ? bmse000065 1 78 1 1 1 C15 C 13 72.838 ? ? 4 ? ? ? C15 ? bmse000065 1 79 1 1 1 C15 C 13 71.278 ? ? 4 ? ? ? C15 ? bmse000065 1 80 1 1 1 C16 C 13 81.112 ? ? 4 ? ? ? C16 ? bmse000065 1 81 1 1 1 C16 C 13 80.978 ? ? 4 ? ? ? C16 ? bmse000065 1 82 1 1 1 C16 C 13 78.091 ? ? 4 ? ? ? C16 ? bmse000065 1 83 1 1 1 C16 C 13 77.534 ? ? 4 ? ? ? C16 ? bmse000065 1 84 1 1 1 C16 C 13 77.088 ? ? 4 ? ? ? C16 ? bmse000065 1 85 1 1 1 C16 C 13 76.532 ? ? 4 ? ? ? C16 ? bmse000065 1 86 1 1 1 C16 C 13 75.231 ? ? 4 ? ? ? C16 ? bmse000065 1 87 1 1 1 C16 C 13 74.143 ? ? 4 ? ? ? C16 ? bmse000065 1 88 1 1 1 C16 C 13 73.870 ? ? 4 ? ? ? C16 ? bmse000065 1 89 1 1 1 C16 C 13 73.691 ? ? 4 ? ? ? C16 ? bmse000065 1 90 1 1 1 C16 C 13 72.838 ? ? 4 ? ? ? C16 ? bmse000065 1 91 1 1 1 C16 C 13 71.278 ? ? 4 ? ? ? C16 ? bmse000065 1 92 1 1 1 C17 C 13 81.112 ? ? 4 ? ? ? C17 ? bmse000065 1 93 1 1 1 C17 C 13 80.978 ? ? 4 ? ? ? C17 ? bmse000065 1 94 1 1 1 C17 C 13 78.091 ? ? 4 ? ? ? C17 ? bmse000065 1 95 1 1 1 C17 C 13 77.534 ? ? 4 ? ? ? C17 ? bmse000065 1 96 1 1 1 C17 C 13 77.088 ? ? 4 ? ? ? C17 ? bmse000065 1 97 1 1 1 C17 C 13 76.532 ? ? 4 ? ? ? C17 ? bmse000065 1 98 1 1 1 C17 C 13 75.231 ? ? 4 ? ? ? C17 ? bmse000065 1 99 1 1 1 C17 C 13 74.143 ? ? 4 ? ? ? C17 ? bmse000065 1 100 1 1 1 C17 C 13 73.870 ? ? 4 ? ? ? C17 ? bmse000065 1 101 1 1 1 C17 C 13 73.691 ? ? 4 ? ? ? C17 ? bmse000065 1 102 1 1 1 C17 C 13 72.838 ? ? 4 ? ? ? C17 ? bmse000065 1 103 1 1 1 C17 C 13 71.278 ? ? 4 ? ? ? C17 ? bmse000065 1 104 1 1 1 C18 C 13 62.791 ? ? 4 ? ? ? C18 ? bmse000065 1 105 1 1 1 C18 C 13 62.656 ? ? 4 ? ? ? C18 ? bmse000065 1 106 1 1 1 C18 C 13 63.781 ? ? 4 ? ? ? C18 ? bmse000065 1 107 1 1 1 H24 H 1 4.447 ? ? 1 ? ? ? H24 ? bmse000065 1 108 1 1 1 H25 H 1 3.941 ? ? 4 ? ? ? H25 ? bmse000065 1 109 1 1 1 H25 H 1 3.808 ? ? 4 ? ? ? H25 ? bmse000065 1 110 1 1 1 H25 H 1 3.663 ? ? 4 ? ? ? H25 ? bmse000065 1 111 1 1 1 H25 H 1 3.564 ? ? 4 ? ? ? H25 ? bmse000065 1 112 1 1 1 H26 H 1 3.941 ? ? 4 ? ? ? H26 ? bmse000065 1 113 1 1 1 H26 H 1 3.808 ? ? 4 ? ? ? H26 ? bmse000065 1 114 1 1 1 H26 H 1 3.663 ? ? 4 ? ? ? H26 ? bmse000065 1 115 1 1 1 H26 H 1 3.564 ? ? 4 ? ? ? H26 ? bmse000065 1 116 1 1 1 H27 H 1 3.941 ? ? 4 ? ? ? H27 ? bmse000065 1 117 1 1 1 H27 H 1 3.808 ? ? 4 ? ? ? H27 ? bmse000065 1 118 1 1 1 H27 H 1 3.663 ? ? 4 ? ? ? H27 ? bmse000065 1 119 1 1 1 H27 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 H29 H 1 3.941 ? ? 4 ? ? ? H29 ? bmse000065 1 125 1 1 1 H29 H 1 3.808 ? ? 4 ? ? ? H29 ? bmse000065 1 126 1 1 1 H29 H 1 3.663 ? ? 4 ? ? ? H29 ? bmse000065 1 127 1 1 1 H29 H 1 3.564 ? ? 4 ? ? ? H29 ? bmse000065 1 128 1 1 1 H30 H 1 3.941 ? ? 4 ? ? ? H30 ? bmse000065 1 129 1 1 1 H30 H 1 3.808 ? ? 4 ? ? ? H30 ? bmse000065 1 130 1 1 1 H30 H 1 3.663 ? ? 4 ? ? ? H30 ? bmse000065 1 131 1 1 1 H30 H 1 3.564 ? ? 4 ? ? ? H30 ? bmse000065 1 132 1 1 1 H35 H 1 5.221 ? ? 1 ? ? ? H35 ? bmse000065 1 133 1 1 1 H35 H 1 4.663 ? ? 1 ? ? ? H35 ? bmse000065 1 134 1 1 1 H36 H 1 3.941 ? ? 4 ? ? ? H36 ? bmse000065 1 135 1 1 1 H36 H 1 3.808 ? ? 4 ? ? ? H36 ? bmse000065 1 136 1 1 1 H36 H 1 3.663 ? ? 4 ? ? ? H36 ? bmse000065 1 137 1 1 1 H36 H 1 3.564 ? ? 4 ? ? ? H36 ? bmse000065 1 138 1 1 1 H37 H 1 3.941 ? ? 4 ? ? ? H37 ? bmse000065 1 139 1 1 1 H37 H 1 3.808 ? ? 4 ? ? ? H37 ? bmse000065 1 140 1 1 1 H37 H 1 3.663 ? ? 4 ? ? ? H37 ? bmse000065 1 141 1 1 1 H37 H 1 3.564 ? ? 4 ? ? ? H37 ? bmse000065 1 142 1 1 1 H38 H 1 3.941 ? ? 4 ? ? ? H38 ? bmse000065 1 143 1 1 1 H38 H 1 3.808 ? ? 4 ? ? ? H38 ? bmse000065 1 144 1 1 1 H38 H 1 3.663 ? ? 4 ? ? ? H38 ? bmse000065 1 145 1 1 1 H38 H 1 3.564 ? ? 4 ? ? ? H38 ? bmse000065 1 146 1 1 1 H39 H 1 3.941 ? ? 4 ? ? ? H39 ? bmse000065 1 147 1 1 1 H39 H 1 3.808 ? ? 4 ? ? ? H39 ? bmse000065 1 148 1 1 1 H39 H 1 3.663 ? ? 4 ? ? ? H39 ? bmse000065 1 149 1 1 1 H39 H 1 3.564 ? ? 4 ? ? ? H39 ? bmse000065 1 150 1 1 1 H40 H 1 3.941 ? ? 4 ? ? ? H40 ? bmse000065 1 151 1 1 1 H40 H 1 3.808 ? ? 4 ? ? ? H40 ? bmse000065 1 152 1 1 1 H40 H 1 3.663 ? ? 4 ? ? ? H40 ? bmse000065 1 153 1 1 1 H40 H 1 3.564 ? ? 4 ? ? ? H40 ? bmse000065 1 154 1 1 1 H41 H 1 3.941 ? ? 4 ? ? ? H41 ? bmse000065 1 155 1 1 1 H41 H 1 3.808 ? ? 4 ? ? ? H41 ? bmse000065 1 156 1 1 1 H41 H 1 3.663 ? ? 4 ? ? ? H41 ? bmse000065 1 157 1 1 1 H41 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_ 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000065 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000065 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? 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.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.36 ? 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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000065 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000065 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? 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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000065 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000065 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.221 ? ? ? 1 1 1 1 H35 ? bmse000065 3 2 1 ? ? 4.663 ? ? ? 1 1 1 1 H35 ? bmse000065 3 3 1 ? ? 4.447 ? ? ? 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 H26 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H27 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H28 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H29 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H30 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H36 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H37 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H38 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H39 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H40 ? bmse000065 3 4 1 ? ? 3.941 ? ? ? 1 1 1 1 H41 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H25 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H26 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H27 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H28 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H29 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H30 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H36 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H37 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H38 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H39 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H40 ? bmse000065 3 5 1 ? ? 3.808 ? ? ? 1 1 1 1 H41 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H25 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H26 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H27 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H28 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H29 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H30 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H36 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H37 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H38 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H39 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H40 ? bmse000065 3 6 1 ? ? 3.663 ? ? ? 1 1 1 1 H41 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H25 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H26 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H27 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H28 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H29 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H30 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H36 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H37 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H38 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H39 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H40 ? bmse000065 3 7 1 ? ? 3.564 ? ? ? 1 1 1 1 H41 ? bmse000065 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000065 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000065 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 105.639 ? ? ? ? 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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 105.639 ? ? ? 1 1 1 1 C1 ? bmse000065 4 2 1 ? ? 105.624 ? ? ? 1 1 1 1 C1 ? bmse000065 4 3 1 ? ? 98.483 ? ? ? 1 1 1 1 C13 ? bmse000065 4 4 1 ? ? 94.549 ? ? ? 1 1 1 1 C13 ? bmse000065 4 5 1 ? ? 81.112 ? ? ? 1 1 1 1 C14 ? bmse000065 4 5 1 ? ? 81.112 ? ? ? 1 1 1 1 C15 ? bmse000065 4 5 1 ? ? 81.112 ? ? ? 1 1 1 1 C16 ? bmse000065 4 5 1 ? ? 81.112 ? ? ? 1 1 1 1 C17 ? bmse000065 4 5 1 ? ? 81.112 ? ? ? 1 1 1 1 C2 ? bmse000065 4 5 1 ? ? 81.112 ? ? ? 1 1 1 1 C3 ? bmse000065 4 5 1 ? ? 81.112 ? ? ? 1 1 1 1 C4 ? bmse000065 4 5 1 ? ? 81.112 ? ? ? 1 1 1 1 C5 ? bmse000065 4 6 1 ? ? 80.978 ? ? ? 1 1 1 1 C14 ? bmse000065 4 6 1 ? ? 80.978 ? ? ? 1 1 1 1 C15 ? bmse000065 4 6 1 ? ? 80.978 ? ? ? 1 1 1 1 C16 ? bmse000065 4 6 1 ? ? 80.978 ? ? ? 1 1 1 1 C17 ? bmse000065 4 6 1 ? ? 80.978 ? ? ? 1 1 1 1 C2 ? bmse000065 4 6 1 ? ? 80.978 ? ? ? 1 1 1 1 C3 ? bmse000065 4 6 1 ? ? 80.978 ? ? ? 1 1 1 1 C4 ? bmse000065 4 6 1 ? ? 80.978 ? ? ? 1 1 1 1 C5 ? bmse000065 4 7 1 ? ? 78.091 ? ? ? 1 1 1 1 C14 ? bmse000065 4 7 1 ? ? 78.091 ? ? ? 1 1 1 1 C15 ? bmse000065 4 7 1 ? ? 78.091 ? ? ? 1 1 1 1 C16 ? bmse000065 4 7 1 ? ? 78.091 ? ? ? 1 1 1 1 C17 ? bmse000065 4 7 1 ? ? 78.091 ? ? ? 1 1 1 1 C2 ? bmse000065 4 7 1 ? ? 78.091 ? ? ? 1 1 1 1 C3 ? bmse000065 4 7 1 ? ? 78.091 ? ? ? 1 1 1 1 C4 ? bmse000065 4 7 1 ? ? 78.091 ? ? ? 1 1 1 1 C5 ? bmse000065 4 8 1 ? ? 77.534 ? ? ? 1 1 1 1 C14 ? bmse000065 4 8 1 ? ? 77.534 ? ? ? 1 1 1 1 C15 ? bmse000065 4 8 1 ? ? 77.534 ? ? ? 1 1 1 1 C16 ? bmse000065 4 8 1 ? ? 77.534 ? ? ? 1 1 1 1 C17 ? bmse000065 4 8 1 ? ? 77.534 ? ? ? 1 1 1 1 C2 ? bmse000065 4 8 1 ? ? 77.534 ? ? ? 1 1 1 1 C3 ? bmse000065 4 8 1 ? ? 77.534 ? ? ? 1 1 1 1 C4 ? bmse000065 4 8 1 ? ? 77.534 ? ? ? 1 1 1 1 C5 ? bmse000065 4 9 1 ? ? 77.088 ? ? ? 1 1 1 1 C14 ? bmse000065 4 9 1 ? ? 77.088 ? ? ? 1 1 1 1 C15 ? bmse000065 4 9 1 ? ? 77.088 ? ? ? 1 1 1 1 C16 ? bmse000065 4 9 1 ? ? 77.088 ? ? ? 1 1 1 1 C17 ? bmse000065 4 9 1 ? ? 77.088 ? ? ? 1 1 1 1 C2 ? bmse000065 4 9 1 ? ? 77.088 ? ? ? 1 1 1 1 C3 ? bmse000065 4 9 1 ? ? 77.088 ? ? ? 1 1 1 1 C4 ? bmse000065 4 9 1 ? ? 77.088 ? ? ? 1 1 1 1 C5 ? bmse000065 4 10 1 ? ? 76.532 ? ? ? 1 1 1 1 C14 ? bmse000065 4 10 1 ? ? 76.532 ? ? ? 1 1 1 1 C15 ? bmse000065 4 10 1 ? ? 76.532 ? ? ? 1 1 1 1 C16 ? bmse000065 4 10 1 ? ? 76.532 ? ? ? 1 1 1 1 C17 ? bmse000065 4 10 1 ? ? 76.532 ? ? ? 1 1 1 1 C2 ? bmse000065 4 10 1 ? ? 76.532 ? ? ? 1 1 1 1 C3 ? bmse000065 4 10 1 ? ? 76.532 ? ? ? 1 1 1 1 C4 ? bmse000065 4 10 1 ? ? 76.532 ? ? ? 1 1 1 1 C5 ? bmse000065 4 11 1 ? ? 75.231 ? ? ? 1 1 1 1 C14 ? bmse000065 4 11 1 ? ? 75.231 ? ? ? 1 1 1 1 C15 ? bmse000065 4 11 1 ? ? 75.231 ? ? ? 1 1 1 1 C16 ? bmse000065 4 11 1 ? ? 75.231 ? ? ? 1 1 1 1 C17 ? bmse000065 4 11 1 ? ? 75.231 ? ? ? 1 1 1 1 C2 ? bmse000065 4 11 1 ? ? 75.231 ? ? ? 1 1 1 1 C3 ? bmse000065 4 11 1 ? ? 75.231 ? ? ? 1 1 1 1 C4 ? bmse000065 4 11 1 ? ? 75.231 ? ? ? 1 1 1 1 C5 ? bmse000065 4 12 1 ? ? 74.143 ? ? ? 1 1 1 1 C14 ? bmse000065 4 12 1 ? ? 74.143 ? ? ? 1 1 1 1 C15 ? bmse000065 4 12 1 ? ? 74.143 ? ? ? 1 1 1 1 C16 ? bmse000065 4 12 1 ? ? 74.143 ? ? ? 1 1 1 1 C17 ? bmse000065 4 12 1 ? ? 74.143 ? ? ? 1 1 1 1 C2 ? bmse000065 4 12 1 ? ? 74.143 ? ? ? 1 1 1 1 C3 ? bmse000065 4 12 1 ? ? 74.143 ? ? ? 1 1 1 1 C4 ? bmse000065 4 12 1 ? ? 74.143 ? ? ? 1 1 1 1 C5 ? bmse000065 4 13 1 ? ? 73.87 ? ? ? 1 1 1 1 C14 ? bmse000065 4 13 1 ? ? 73.87 ? ? ? 1 1 1 1 C15 ? bmse000065 4 13 1 ? ? 73.87 ? ? ? 1 1 1 1 C16 ? bmse000065 4 13 1 ? ? 73.87 ? ? ? 1 1 1 1 C17 ? bmse000065 4 13 1 ? ? 73.87 ? ? ? 1 1 1 1 C2 ? bmse000065 4 13 1 ? ? 73.87 ? ? ? 1 1 1 1 C3 ? bmse000065 4 13 1 ? ? 73.87 ? ? ? 1 1 1 1 C4 ? bmse000065 4 13 1 ? ? 73.87 ? ? ? 1 1 1 1 C5 ? bmse000065 4 14 1 ? ? 73.691 ? ? ? 1 1 1 1 C14 ? bmse000065 4 14 1 ? ? 73.691 ? ? ? 1 1 1 1 C15 ? bmse000065 4 14 1 ? ? 73.691 ? ? ? 1 1 1 1 C16 ? bmse000065 4 14 1 ? ? 73.691 ? ? ? 1 1 1 1 C17 ? bmse000065 4 14 1 ? ? 73.691 ? ? ? 1 1 1 1 C2 ? bmse000065 4 14 1 ? ? 73.691 ? ? ? 1 1 1 1 C3 ? bmse000065 4 14 1 ? ? 73.691 ? ? ? 1 1 1 1 C4 ? bmse000065 4 14 1 ? ? 73.691 ? ? ? 1 1 1 1 C5 ? bmse000065 4 15 1 ? ? 72.838 ? ? ? 1 1 1 1 C14 ? bmse000065 4 15 1 ? ? 72.838 ? ? ? 1 1 1 1 C15 ? bmse000065 4 15 1 ? ? 72.838 ? ? ? 1 1 1 1 C16 ? bmse000065 4 15 1 ? ? 72.838 ? ? ? 1 1 1 1 C17 ? bmse000065 4 15 1 ? ? 72.838 ? ? ? 1 1 1 1 C2 ? bmse000065 4 15 1 ? ? 72.838 ? ? ? 1 1 1 1 C3 ? bmse000065 4 15 1 ? ? 72.838 ? ? ? 1 1 1 1 C4 ? bmse000065 4 15 1 ? ? 72.838 ? ? ? 1 1 1 1 C5 ? bmse000065 4 16 1 ? ? 71.278 ? ? ? 1 1 1 1 C14 ? bmse000065 4 16 1 ? ? 71.278 ? ? ? 1 1 1 1 C15 ? bmse000065 4 16 1 ? ? 71.278 ? ? ? 1 1 1 1 C16 ? bmse000065 4 16 1 ? ? 71.278 ? ? ? 1 1 1 1 C17 ? bmse000065 4 16 1 ? ? 71.278 ? ? ? 1 1 1 1 C2 ? bmse000065 4 16 1 ? ? 71.278 ? ? ? 1 1 1 1 C3 ? bmse000065 4 16 1 ? ? 71.278 ? ? ? 1 1 1 1 C4 ? bmse000065 4 16 1 ? ? 71.278 ? ? ? 1 1 1 1 C5 ? bmse000065 4 17 1 ? ? 63.781 ? ? ? 1 1 1 1 C18 ? bmse000065 4 17 1 ? ? 63.781 ? ? ? 1 1 1 1 C6 ? bmse000065 4 18 1 ? ? 62.791 ? ? ? 1 1 1 1 C18 ? bmse000065 4 18 1 ? ? 62.791 ? ? ? 1 1 1 1 C6 ? bmse000065 4 19 1 ? ? 62.656 ? ? ? 1 1 1 1 C18 ? bmse000065 4 19 1 ? ? 62.656 ? ? ? 1 1 1 1 C6 ? bmse000065 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000065 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000065 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 105.636 ? ? ? ? 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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 105.636 ? ? ? 1 1 1 1 C1 ? bmse000065 5 2 1 ? ? 105.624 ? ? ? 1 1 1 1 C1 ? bmse000065 5 3 1 ? ? 98.481 ? ? ? 1 1 1 1 C13 ? bmse000065 5 4 1 ? ? 94.545 ? ? ? 1 1 1 1 C13 ? bmse000065 5 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C14 ? bmse000065 5 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C15 ? bmse000065 5 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C16 ? bmse000065 5 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C17 ? bmse000065 5 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C2 ? bmse000065 5 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C3 ? bmse000065 5 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C4 ? bmse000065 5 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C5 ? bmse000065 5 6 1 ? ? 80.973 ? ? ? 1 1 1 1 C14 ? bmse000065 5 6 1 ? ? 80.973 ? ? ? 1 1 1 1 C15 ? bmse000065 5 6 1 ? ? 80.973 ? ? ? 1 1 1 1 C16 ? bmse000065 5 6 1 ? ? 80.973 ? ? ? 1 1 1 1 C17 ? bmse000065 5 6 1 ? ? 80.973 ? ? ? 1 1 1 1 C2 ? bmse000065 5 6 1 ? ? 80.973 ? ? ? 1 1 1 1 C3 ? bmse000065 5 6 1 ? ? 80.973 ? ? ? 1 1 1 1 C4 ? bmse000065 5 6 1 ? ? 80.973 ? ? ? 1 1 1 1 C5 ? bmse000065 5 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C14 ? bmse000065 5 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C15 ? bmse000065 5 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C16 ? bmse000065 5 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C17 ? bmse000065 5 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C2 ? bmse000065 5 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C3 ? bmse000065 5 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C4 ? bmse000065 5 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C5 ? bmse000065 5 8 1 ? ? 77.533 ? ? ? 1 1 1 1 C14 ? bmse000065 5 8 1 ? ? 77.533 ? ? ? 1 1 1 1 C15 ? bmse000065 5 8 1 ? ? 77.533 ? ? ? 1 1 1 1 C16 ? bmse000065 5 8 1 ? ? 77.533 ? ? ? 1 1 1 1 C17 ? bmse000065 5 8 1 ? ? 77.533 ? ? ? 1 1 1 1 C2 ? bmse000065 5 8 1 ? ? 77.533 ? ? ? 1 1 1 1 C3 ? bmse000065 5 8 1 ? ? 77.533 ? ? ? 1 1 1 1 C4 ? bmse000065 5 8 1 ? ? 77.533 ? ? ? 1 1 1 1 C5 ? bmse000065 5 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C14 ? bmse000065 5 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C15 ? bmse000065 5 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C16 ? bmse000065 5 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C17 ? bmse000065 5 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C2 ? bmse000065 5 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C3 ? bmse000065 5 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C4 ? bmse000065 5 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C5 ? bmse000065 5 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C14 ? bmse000065 5 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C15 ? bmse000065 5 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C16 ? bmse000065 5 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C17 ? bmse000065 5 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C2 ? bmse000065 5 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C3 ? bmse000065 5 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C4 ? bmse000065 5 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C5 ? bmse000065 5 11 1 ? ? 75.229 ? ? ? 1 1 1 1 C14 ? bmse000065 5 11 1 ? ? 75.229 ? ? ? 1 1 1 1 C15 ? bmse000065 5 11 1 ? ? 75.229 ? ? ? 1 1 1 1 C16 ? bmse000065 5 11 1 ? ? 75.229 ? ? ? 1 1 1 1 C17 ? bmse000065 5 11 1 ? ? 75.229 ? ? ? 1 1 1 1 C2 ? bmse000065 5 11 1 ? ? 75.229 ? ? ? 1 1 1 1 C3 ? bmse000065 5 11 1 ? ? 75.229 ? ? ? 1 1 1 1 C4 ? bmse000065 5 11 1 ? ? 75.229 ? ? ? 1 1 1 1 C5 ? bmse000065 5 12 1 ? ? 74.14 ? ? ? 1 1 1 1 C14 ? bmse000065 5 12 1 ? ? 74.14 ? ? ? 1 1 1 1 C15 ? bmse000065 5 12 1 ? ? 74.14 ? ? ? 1 1 1 1 C16 ? bmse000065 5 12 1 ? ? 74.14 ? ? ? 1 1 1 1 C17 ? bmse000065 5 12 1 ? ? 74.14 ? ? ? 1 1 1 1 C2 ? bmse000065 5 12 1 ? ? 74.14 ? ? ? 1 1 1 1 C3 ? bmse000065 5 12 1 ? ? 74.14 ? ? ? 1 1 1 1 C4 ? bmse000065 5 12 1 ? ? 74.14 ? ? ? 1 1 1 1 C5 ? bmse000065 5 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C14 ? bmse000065 5 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C15 ? bmse000065 5 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C16 ? bmse000065 5 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C17 ? bmse000065 5 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C2 ? bmse000065 5 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C3 ? bmse000065 5 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C4 ? bmse000065 5 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C5 ? bmse000065 5 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C14 ? bmse000065 5 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C15 ? bmse000065 5 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C16 ? bmse000065 5 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C17 ? bmse000065 5 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C2 ? bmse000065 5 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C3 ? bmse000065 5 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C4 ? bmse000065 5 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C5 ? bmse000065 5 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C14 ? bmse000065 5 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C15 ? bmse000065 5 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C16 ? bmse000065 5 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C17 ? bmse000065 5 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C2 ? bmse000065 5 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C3 ? bmse000065 5 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C4 ? bmse000065 5 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C5 ? bmse000065 5 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C14 ? bmse000065 5 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C15 ? bmse000065 5 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C16 ? bmse000065 5 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C17 ? bmse000065 5 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C2 ? bmse000065 5 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C3 ? bmse000065 5 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C4 ? bmse000065 5 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C5 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000065 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000065 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 105.636 ? 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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 105.636 ? ? ? 1 1 1 1 C1 ? bmse000065 6 2 1 ? ? 105.624 ? ? ? 1 1 1 1 C1 ? bmse000065 6 3 1 ? ? 98.48 ? ? ? 1 1 1 1 C13 ? bmse000065 6 4 1 ? ? 94.545 ? ? ? 1 1 1 1 C13 ? bmse000065 6 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C14 ? bmse000065 6 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C15 ? bmse000065 6 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C16 ? bmse000065 6 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C17 ? bmse000065 6 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C2 ? bmse000065 6 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C3 ? bmse000065 6 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C4 ? bmse000065 6 5 1 ? ? 81.109 ? ? ? 1 1 1 1 C5 ? bmse000065 6 6 1 ? ? 80.972 ? ? ? 1 1 1 1 C14 ? bmse000065 6 6 1 ? ? 80.972 ? ? ? 1 1 1 1 C15 ? bmse000065 6 6 1 ? ? 80.972 ? ? ? 1 1 1 1 C16 ? bmse000065 6 6 1 ? ? 80.972 ? ? ? 1 1 1 1 C17 ? bmse000065 6 6 1 ? ? 80.972 ? ? ? 1 1 1 1 C2 ? bmse000065 6 6 1 ? ? 80.972 ? ? ? 1 1 1 1 C3 ? bmse000065 6 6 1 ? ? 80.972 ? ? ? 1 1 1 1 C4 ? bmse000065 6 6 1 ? ? 80.972 ? ? ? 1 1 1 1 C5 ? bmse000065 6 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C14 ? bmse000065 6 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C15 ? bmse000065 6 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C16 ? bmse000065 6 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C17 ? bmse000065 6 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C2 ? bmse000065 6 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C3 ? bmse000065 6 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C4 ? bmse000065 6 7 1 ? ? 78.089 ? ? ? 1 1 1 1 C5 ? bmse000065 6 8 1 ? ? 77.532 ? ? ? 1 1 1 1 C14 ? bmse000065 6 8 1 ? ? 77.532 ? ? ? 1 1 1 1 C15 ? bmse000065 6 8 1 ? ? 77.532 ? ? ? 1 1 1 1 C16 ? bmse000065 6 8 1 ? ? 77.532 ? ? ? 1 1 1 1 C17 ? bmse000065 6 8 1 ? ? 77.532 ? ? ? 1 1 1 1 C2 ? bmse000065 6 8 1 ? ? 77.532 ? ? ? 1 1 1 1 C3 ? bmse000065 6 8 1 ? ? 77.532 ? ? ? 1 1 1 1 C4 ? bmse000065 6 8 1 ? ? 77.532 ? ? ? 1 1 1 1 C5 ? bmse000065 6 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C14 ? bmse000065 6 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C15 ? bmse000065 6 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C16 ? bmse000065 6 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C17 ? bmse000065 6 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C2 ? bmse000065 6 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C3 ? bmse000065 6 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C4 ? bmse000065 6 9 1 ? ? 77.085 ? ? ? 1 1 1 1 C5 ? bmse000065 6 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C14 ? bmse000065 6 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C15 ? bmse000065 6 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C16 ? bmse000065 6 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C17 ? bmse000065 6 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C2 ? bmse000065 6 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C3 ? bmse000065 6 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C4 ? bmse000065 6 10 1 ? ? 76.529 ? ? ? 1 1 1 1 C5 ? bmse000065 6 11 1 ? ? 75.228 ? ? ? 1 1 1 1 C14 ? bmse000065 6 11 1 ? ? 75.228 ? ? ? 1 1 1 1 C15 ? bmse000065 6 11 1 ? ? 75.228 ? ? ? 1 1 1 1 C16 ? bmse000065 6 11 1 ? ? 75.228 ? ? ? 1 1 1 1 C17 ? bmse000065 6 11 1 ? ? 75.228 ? ? ? 1 1 1 1 C2 ? bmse000065 6 11 1 ? ? 75.228 ? ? ? 1 1 1 1 C3 ? bmse000065 6 11 1 ? ? 75.228 ? ? ? 1 1 1 1 C4 ? bmse000065 6 11 1 ? ? 75.228 ? ? ? 1 1 1 1 C5 ? bmse000065 6 12 1 ? ? 74.139 ? ? ? 1 1 1 1 C14 ? bmse000065 6 12 1 ? ? 74.139 ? ? ? 1 1 1 1 C15 ? bmse000065 6 12 1 ? ? 74.139 ? ? ? 1 1 1 1 C16 ? bmse000065 6 12 1 ? ? 74.139 ? ? ? 1 1 1 1 C17 ? bmse000065 6 12 1 ? ? 74.139 ? ? ? 1 1 1 1 C2 ? bmse000065 6 12 1 ? ? 74.139 ? ? ? 1 1 1 1 C3 ? bmse000065 6 12 1 ? ? 74.139 ? ? ? 1 1 1 1 C4 ? bmse000065 6 12 1 ? ? 74.139 ? ? ? 1 1 1 1 C5 ? bmse000065 6 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C14 ? bmse000065 6 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C15 ? bmse000065 6 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C16 ? bmse000065 6 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C17 ? bmse000065 6 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C2 ? bmse000065 6 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C3 ? bmse000065 6 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C4 ? bmse000065 6 13 1 ? ? 73.868 ? ? ? 1 1 1 1 C5 ? bmse000065 6 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C14 ? bmse000065 6 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C15 ? bmse000065 6 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C16 ? bmse000065 6 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C17 ? bmse000065 6 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C2 ? bmse000065 6 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C3 ? bmse000065 6 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C4 ? bmse000065 6 14 1 ? ? 73.689 ? ? ? 1 1 1 1 C5 ? bmse000065 6 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C14 ? bmse000065 6 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C15 ? bmse000065 6 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C16 ? bmse000065 6 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C17 ? bmse000065 6 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C2 ? bmse000065 6 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C3 ? bmse000065 6 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C4 ? bmse000065 6 15 1 ? ? 72.836 ? ? ? 1 1 1 1 C5 ? bmse000065 6 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C14 ? bmse000065 6 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C15 ? bmse000065 6 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C16 ? bmse000065 6 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C17 ? bmse000065 6 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C2 ? bmse000065 6 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C3 ? bmse000065 6 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C4 ? bmse000065 6 16 1 ? ? 71.276 ? ? ? 1 1 1 1 C5 ? bmse000065 6 17 1 ? ? 63.778 ? ? ? 1 1 1 1 C18 ? bmse000065 6 17 1 ? ? 63.778 ? ? ? 1 1 1 1 C6 ? bmse000065 6 18 1 ? ? 62.787 ? ? ? 1 1 1 1 C18 ? bmse000065 6 18 1 ? ? 62.787 ? ? ? 1 1 1 1 C6 ? bmse000065 6 19 1 ? ? 62.653 ? ? ? 1 1 1 1 C18 ? bmse000065 6 19 1 ? ? 62.653 ? ? ? 1 1 1 1 C6 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000065 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.442 ? ? ? 1 1 1 1 H24 ? bmse000065 7 1 2 ? ? 105.606 ? ? ? 1 1 1 1 C1 ? bmse000065 7 2 1 ? ? 4.661 ? ? ? 1 1 1 1 H35 ? bmse000065 7 2 2 ? ? 98.43 ? ? ? 1 1 1 1 C13 ? bmse000065 7 3 1 ? ? 5.215 ? ? ? 1 1 1 1 H35 ? bmse000065 7 3 2 ? ? 94.473 ? ? ? 1 1 1 1 C13 ? bmse000065 7 4 1 ? ? 3.652 ? ? ? 1 1 1 1 H25 ? bmse000065 7 4 1 ? ? 3.652 ? ? ? 1 1 1 1 H26 ? bmse000065 7 4 1 ? ? 3.652 ? ? ? 1 1 1 1 H27 ? bmse000065 7 4 1 ? ? 3.652 ? ? ? 1 1 1 1 H28 ? bmse000065 7 4 1 ? ? 3.652 ? ? ? 1 1 1 1 H36 ? bmse000065 7 4 1 ? ? 3.652 ? ? ? 1 1 1 1 H37 ? bmse000065 7 4 1 ? ? 3.652 ? ? ? 1 1 1 1 H38 ? bmse000065 7 4 1 ? ? 3.652 ? ? ? 1 1 1 1 H39 ? bmse000065 7 4 2 ? ? 80.991 ? ? ? 1 1 1 1 C13 ? bmse000065 7 4 2 ? ? 80.991 ? ? ? 1 1 1 1 C14 ? bmse000065 7 4 2 ? ? 80.991 ? ? ? 1 1 1 1 C15 ? bmse000065 7 4 2 ? ? 80.991 ? ? ? 1 1 1 1 C16 ? bmse000065 7 4 2 ? ? 80.991 ? ? ? 1 1 1 1 C17 ? bmse000065 7 4 2 ? ? 80.991 ? ? ? 1 1 1 1 C2 ? bmse000065 7 4 2 ? ? 80.991 ? ? ? 1 1 1 1 C3 ? bmse000065 7 4 2 ? ? 80.991 ? ? ? 1 1 1 1 C4 ? bmse000065 7 4 2 ? ? 80.991 ? ? ? 1 1 1 1 C5 ? bmse000065 7 5 1 ? ? 3.721 ? ? ? 1 1 1 1 H25 ? bmse000065 7 5 1 ? ? 3.721 ? ? ? 1 1 1 1 H26 ? bmse000065 7 5 1 ? ? 3.721 ? ? ? 1 1 1 1 H27 ? bmse000065 7 5 1 ? ? 3.721 ? ? ? 1 1 1 1 H28 ? bmse000065 7 5 1 ? ? 3.721 ? ? ? 1 1 1 1 H36 ? bmse000065 7 5 1 ? ? 3.721 ? ? ? 1 1 1 1 H37 ? bmse000065 7 5 1 ? ? 3.721 ? ? ? 1 1 1 1 H38 ? bmse000065 7 5 1 ? ? 3.721 ? ? ? 1 1 1 1 H39 ? bmse000065 7 5 2 ? ? 78.069 ? ? ? 1 1 1 1 C13 ? bmse000065 7 5 2 ? ? 78.069 ? ? ? 1 1 1 1 C14 ? bmse000065 7 5 2 ? ? 78.069 ? ? ? 1 1 1 1 C15 ? bmse000065 7 5 2 ? ? 78.069 ? ? ? 1 1 1 1 C16 ? bmse000065 7 5 2 ? ? 78.069 ? ? ? 1 1 1 1 C17 ? bmse000065 7 5 2 ? ? 78.069 ? ? ? 1 1 1 1 C2 ? bmse000065 7 5 2 ? ? 78.069 ? ? ? 1 1 1 1 C3 ? bmse000065 7 5 2 ? ? 78.069 ? ? ? 1 1 1 1 C4 ? bmse000065 7 5 2 ? ? 78.069 ? ? ? 1 1 1 1 C5 ? bmse000065 7 6 1 ? ? 3.604 ? ? ? 1 1 1 1 H25 ? bmse000065 7 6 1 ? ? 3.604 ? ? ? 1 1 1 1 H26 ? bmse000065 7 6 1 ? ? 3.604 ? ? ? 1 1 1 1 H27 ? bmse000065 7 6 1 ? ? 3.604 ? ? ? 1 1 1 1 H28 ? bmse000065 7 6 1 ? ? 3.604 ? ? ? 1 1 1 1 H36 ? bmse000065 7 6 1 ? ? 3.604 ? ? ? 1 1 1 1 H37 ? bmse000065 7 6 1 ? ? 3.604 ? ? ? 1 1 1 1 H38 ? bmse000065 7 6 1 ? ? 3.604 ? ? ? 1 1 1 1 H39 ? bmse000065 7 6 2 ? ? 77.431 ? ? ? 1 1 1 1 C13 ? bmse000065 7 6 2 ? ? 77.431 ? ? ? 1 1 1 1 C14 ? bmse000065 7 6 2 ? ? 77.431 ? ? ? 1 1 1 1 C15 ? bmse000065 7 6 2 ? ? 77.431 ? ? ? 1 1 1 1 C16 ? bmse000065 7 6 2 ? ? 77.431 ? ? ? 1 1 1 1 C17 ? bmse000065 7 6 2 ? ? 77.431 ? ? ? 1 1 1 1 C2 ? bmse000065 7 6 2 ? ? 77.431 ? ? ? 1 1 1 1 C3 ? bmse000065 7 6 2 ? ? 77.431 ? ? ? 1 1 1 1 C4 ? bmse000065 7 6 2 ? ? 77.431 ? ? ? 1 1 1 1 C5 ? bmse000065 7 7 1 ? ? 3.641 ? ? ? 1 1 1 1 H25 ? bmse000065 7 7 1 ? ? 3.641 ? ? ? 1 1 1 1 H26 ? bmse000065 7 7 1 ? ? 3.641 ? ? ? 1 1 1 1 H27 ? bmse000065 7 7 1 ? ? 3.641 ? ? ? 1 1 1 1 H28 ? bmse000065 7 7 1 ? ? 3.641 ? ? ? 1 1 1 1 H36 ? bmse000065 7 7 1 ? ? 3.641 ? ? ? 1 1 1 1 H37 ? bmse000065 7 7 1 ? ? 3.641 ? ? ? 1 1 1 1 H38 ? bmse000065 7 7 1 ? ? 3.641 ? ? ? 1 1 1 1 H39 ? bmse000065 7 7 2 ? ? 77.119 ? ? ? 1 1 1 1 C13 ? bmse000065 7 7 2 ? ? 77.119 ? ? ? 1 1 1 1 C14 ? bmse000065 7 7 2 ? ? 77.119 ? ? ? 1 1 1 1 C15 ? bmse000065 7 7 2 ? ? 77.119 ? ? ? 1 1 1 1 C16 ? bmse000065 7 7 2 ? ? 77.119 ? ? ? 1 1 1 1 C17 ? bmse000065 7 7 2 ? ? 77.119 ? ? ? 1 1 1 1 C2 ? bmse000065 7 7 2 ? ? 77.119 ? ? ? 1 1 1 1 C3 ? bmse000065 7 7 2 ? ? 77.119 ? ? ? 1 1 1 1 C4 ? bmse000065 7 7 2 ? ? 77.119 ? ? ? 1 1 1 1 C5 ? bmse000065 7 8 1 ? ? 3.282 ? ? ? 1 1 1 1 H25 ? bmse000065 7 8 1 ? ? 3.282 ? ? ? 1 1 1 1 H26 ? bmse000065 7 8 1 ? ? 3.282 ? ? ? 1 1 1 1 H27 ? bmse000065 7 8 1 ? ? 3.282 ? ? ? 1 1 1 1 H28 ? bmse000065 7 8 1 ? ? 3.282 ? ? ? 1 1 1 1 H36 ? bmse000065 7 8 1 ? ? 3.282 ? ? ? 1 1 1 1 H37 ? bmse000065 7 8 1 ? ? 3.282 ? ? ? 1 1 1 1 H38 ? bmse000065 7 8 1 ? ? 3.282 ? ? ? 1 1 1 1 H39 ? bmse000065 7 8 2 ? ? 76.496 ? ? ? 1 1 1 1 C13 ? bmse000065 7 8 2 ? ? 76.496 ? ? ? 1 1 1 1 C14 ? bmse000065 7 8 2 ? ? 76.496 ? ? ? 1 1 1 1 C15 ? bmse000065 7 8 2 ? ? 76.496 ? ? ? 1 1 1 1 C16 ? bmse000065 7 8 2 ? ? 76.496 ? ? ? 1 1 1 1 C17 ? bmse000065 7 8 2 ? ? 76.496 ? ? ? 1 1 1 1 C2 ? bmse000065 7 8 2 ? ? 76.496 ? ? ? 1 1 1 1 C3 ? bmse000065 7 8 2 ? ? 76.496 ? ? ? 1 1 1 1 C4 ? bmse000065 7 8 2 ? ? 76.496 ? ? ? 1 1 1 1 C5 ? bmse000065 7 9 1 ? ? 3.655 ? ? ? 1 1 1 1 H25 ? bmse000065 7 9 1 ? ? 3.655 ? ? ? 1 1 1 1 H26 ? bmse000065 7 9 1 ? ? 3.655 ? ? ? 1 1 1 1 H27 ? bmse000065 7 9 1 ? ? 3.655 ? ? ? 1 1 1 1 H28 ? bmse000065 7 9 1 ? ? 3.655 ? ? ? 1 1 1 1 H36 ? bmse000065 7 9 1 ? ? 3.655 ? ? ? 1 1 1 1 H37 ? bmse000065 7 9 1 ? ? 3.655 ? ? ? 1 1 1 1 H38 ? bmse000065 7 9 1 ? ? 3.655 ? ? ? 1 1 1 1 H39 ? bmse000065 7 9 2 ? ? 75.143 ? ? ? 1 1 1 1 C13 ? bmse000065 7 9 2 ? ? 75.143 ? ? ? 1 1 1 1 C14 ? bmse000065 7 9 2 ? ? 75.143 ? ? ? 1 1 1 1 C15 ? bmse000065 7 9 2 ? ? 75.143 ? ? ? 1 1 1 1 C16 ? bmse000065 7 9 2 ? ? 75.143 ? ? ? 1 1 1 1 C17 ? bmse000065 7 9 2 ? ? 75.143 ? ? ? 1 1 1 1 C2 ? bmse000065 7 9 2 ? ? 75.143 ? ? ? 1 1 1 1 C3 ? bmse000065 7 9 2 ? ? 75.143 ? ? ? 1 1 1 1 C4 ? bmse000065 7 9 2 ? ? 75.143 ? ? ? 1 1 1 1 C5 ? bmse000065 7 10 1 ? ? 3.821 ? ? ? 1 1 1 1 H25 ? bmse000065 7 10 1 ? ? 3.821 ? ? ? 1 1 1 1 H26 ? bmse000065 7 10 1 ? ? 3.821 ? ? ? 1 1 1 1 H27 ? bmse000065 7 10 1 ? ? 3.821 ? ? ? 1 1 1 1 H28 ? bmse000065 7 10 1 ? ? 3.821 ? ? ? 1 1 1 1 H36 ? bmse000065 7 10 1 ? ? 3.821 ? ? ? 1 1 1 1 H37 ? bmse000065 7 10 1 ? ? 3.821 ? ? ? 1 1 1 1 H38 ? bmse000065 7 10 1 ? ? 3.821 ? ? ? 1 1 1 1 H39 ? bmse000065 7 10 2 ? ? 74.105 ? ? ? 1 1 1 1 C13 ? bmse000065 7 10 2 ? ? 74.105 ? ? ? 1 1 1 1 C14 ? bmse000065 7 10 2 ? ? 74.105 ? ? ? 1 1 1 1 C15 ? bmse000065 7 10 2 ? ? 74.105 ? ? ? 1 1 1 1 C16 ? bmse000065 7 10 2 ? ? 74.105 ? ? ? 1 1 1 1 C17 ? bmse000065 7 10 2 ? ? 74.105 ? ? ? 1 1 1 1 C2 ? bmse000065 7 10 2 ? ? 74.105 ? ? ? 1 1 1 1 C3 ? bmse000065 7 10 2 ? ? 74.105 ? ? ? 1 1 1 1 C4 ? bmse000065 7 10 2 ? ? 74.105 ? ? ? 1 1 1 1 C5 ? bmse000065 7 11 1 ? ? 3.54 ? ? ? 1 1 1 1 H25 ? bmse000065 7 11 1 ? ? 3.54 ? ? ? 1 1 1 1 H26 ? bmse000065 7 11 1 ? ? 3.54 ? ? ? 1 1 1 1 H27 ? bmse000065 7 11 1 ? ? 3.54 ? ? ? 1 1 1 1 H28 ? bmse000065 7 11 1 ? ? 3.54 ? ? ? 1 1 1 1 H36 ? bmse000065 7 11 1 ? ? 3.54 ? ? ? 1 1 1 1 H37 ? bmse000065 7 11 1 ? ? 3.54 ? ? ? 1 1 1 1 H38 ? bmse000065 7 11 1 ? ? 3.54 ? ? ? 1 1 1 1 H39 ? bmse000065 7 11 2 ? ? 73.667 ? ? ? 1 1 1 1 C13 ? bmse000065 7 11 2 ? ? 73.667 ? ? ? 1 1 1 1 C14 ? bmse000065 7 11 2 ? ? 73.667 ? ? ? 1 1 1 1 C15 ? bmse000065 7 11 2 ? ? 73.667 ? ? ? 1 1 1 1 C16 ? bmse000065 7 11 2 ? ? 73.667 ? ? ? 1 1 1 1 C17 ? bmse000065 7 11 2 ? ? 73.667 ? ? ? 1 1 1 1 C2 ? bmse000065 7 11 2 ? ? 73.667 ? ? ? 1 1 1 1 C3 ? bmse000065 7 11 2 ? ? 73.667 ? ? ? 1 1 1 1 C4 ? bmse000065 7 11 2 ? ? 73.667 ? ? ? 1 1 1 1 C5 ? bmse000065 7 12 1 ? ? 3.941 ? ? ? 1 1 1 1 H25 ? bmse000065 7 12 1 ? ? 3.941 ? ? ? 1 1 1 1 H26 ? bmse000065 7 12 1 ? ? 3.941 ? ? ? 1 1 1 1 H27 ? bmse000065 7 12 1 ? ? 3.941 ? ? ? 1 1 1 1 H28 ? bmse000065 7 12 1 ? ? 3.941 ? ? ? 1 1 1 1 H36 ? bmse000065 7 12 1 ? ? 3.941 ? ? ? 1 1 1 1 H37 ? bmse000065 7 12 1 ? ? 3.941 ? ? ? 1 1 1 1 H38 ? bmse000065 7 12 1 ? ? 3.941 ? ? ? 1 1 1 1 H39 ? bmse000065 7 12 2 ? ? 72.804 ? ? ? 1 1 1 1 C13 ? bmse000065 7 12 2 ? ? 72.804 ? ? ? 1 1 1 1 C14 ? bmse000065 7 12 2 ? ? 72.804 ? ? ? 1 1 1 1 C15 ? bmse000065 7 12 2 ? ? 72.804 ? ? ? 1 1 1 1 C16 ? bmse000065 7 12 2 ? ? 72.804 ? ? ? 1 1 1 1 C17 ? bmse000065 7 12 2 ? ? 72.804 ? ? ? 1 1 1 1 C2 ? bmse000065 7 12 2 ? ? 72.804 ? ? ? 1 1 1 1 C3 ? bmse000065 7 12 2 ? ? 72.804 ? ? ? 1 1 1 1 C4 ? bmse000065 7 12 2 ? ? 72.804 ? ? ? 1 1 1 1 C5 ? bmse000065 7 13 1 ? ? 3.921 ? ? ? 1 1 1 1 H25 ? bmse000065 7 13 1 ? ? 3.921 ? ? ? 1 1 1 1 H26 ? bmse000065 7 13 1 ? ? 3.921 ? ? ? 1 1 1 1 H27 ? bmse000065 7 13 1 ? ? 3.921 ? ? ? 1 1 1 1 H28 ? bmse000065 7 13 1 ? ? 3.921 ? ? ? 1 1 1 1 H36 ? bmse000065 7 13 1 ? ? 3.921 ? ? ? 1 1 1 1 H37 ? bmse000065 7 13 1 ? ? 3.921 ? ? ? 1 1 1 1 H38 ? bmse000065 7 13 1 ? ? 3.921 ? ? ? 1 1 1 1 H39 ? bmse000065 7 13 2 ? ? 71.278 ? ? ? 1 1 1 1 C13 ? bmse000065 7 13 2 ? ? 71.278 ? ? ? 1 1 1 1 C14 ? bmse000065 7 13 2 ? ? 71.278 ? ? ? 1 1 1 1 C15 ? bmse000065 7 13 2 ? ? 71.278 ? ? ? 1 1 1 1 C16 ? bmse000065 7 13 2 ? ? 71.278 ? ? ? 1 1 1 1 C17 ? bmse000065 7 13 2 ? ? 71.278 ? ? ? 1 1 1 1 C2 ? bmse000065 7 13 2 ? ? 71.278 ? ? ? 1 1 1 1 C3 ? bmse000065 7 13 2 ? ? 71.278 ? ? ? 1 1 1 1 C4 ? bmse000065 7 13 2 ? ? 71.278 ? ? ? 1 1 1 1 C5 ? bmse000065 7 14 1 ? ? 3.76 ? ? ? 1 1 1 1 H29 ? bmse000065 7 14 1 ? ? 3.76 ? ? ? 1 1 1 1 H30 ? bmse000065 7 14 1 ? ? 3.76 ? ? ? 1 1 1 1 H40 ? bmse000065 7 14 1 ? ? 3.76 ? ? ? 1 1 1 1 H41 ? bmse000065 7 14 2 ? ? 63.76 ? ? ? 1 1 1 1 C18 ? bmse000065 7 14 2 ? ? 63.76 ? ? ? 1 1 1 1 C6 ? bmse000065 7 15 1 ? ? 3.799 ? ? ? 1 1 1 1 H29 ? bmse000065 7 15 1 ? ? 3.799 ? ? ? 1 1 1 1 H30 ? bmse000065 7 15 1 ? ? 3.799 ? ? ? 1 1 1 1 H40 ? bmse000065 7 15 1 ? ? 3.799 ? ? ? 1 1 1 1 H41 ? bmse000065 7 15 2 ? ? 62.757 ? ? ? 1 1 1 1 C18 ? bmse000065 7 15 2 ? ? 62.757 ? ? ? 1 1 1 1 C6 ? bmse000065 7 16 1 ? ? 3.945 ? ? ? 1 1 1 1 H29 ? bmse000065 7 16 1 ? ? 3.945 ? ? ? 1 1 1 1 H30 ? bmse000065 7 16 1 ? ? 3.945 ? ? ? 1 1 1 1 H40 ? bmse000065 7 16 1 ? ? 3.945 ? ? ? 1 1 1 1 H41 ? bmse000065 7 16 2 ? ? 62.757 ? ? ? 1 1 1 1 C18 ? bmse000065 7 16 2 ? ? 62.757 ? ? ? 1 1 1 1 C6 ? bmse000065 7 17 1 ? ? 3.864 ? ? ? 1 1 1 1 H29 ? bmse000065 7 17 1 ? ? 3.864 ? ? ? 1 1 1 1 H30 ? bmse000065 7 17 1 ? ? 3.864 ? ? ? 1 1 1 1 H40 ? bmse000065 7 17 1 ? ? 3.864 ? ? ? 1 1 1 1 H41 ? bmse000065 7 17 2 ? ? 62.617 ? ? ? 1 1 1 1 C18 ? bmse000065 7 17 2 ? ? 62.617 ? ? ? 1 1 1 1 C6 ? bmse000065 7 stop_ save_