data_bmse000017 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000017 _Entry.Title D_maltose _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 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 D_maltose 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. ? ? bmse000017 2 Mark Anderson M. E. ? bmse000017 3 John Markley J. L. ? bmse000017 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000017 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000017 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 105 bmse000017 "1H chemical shifts" 27 bmse000017 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000017 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000017 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000017 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000017 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000017 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000017 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000017 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000017 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000017 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000017 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000017 12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000017 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000017 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000017 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000017 16 2011-05-09 2011-05-09 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000017 17 2011-05-09 2011-05-09 update BMRB "Replaced spectral data with new data and images" bmse000017 18 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000017 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000017 20 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from D-(+)-maltose for database consistency" bmse000017 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000017 22 2012-06-08 2012-06-08 update BMRB "Updating transitions; fixed peak description" bmse000017 23 2012-07-16 2012-07-16 update BMRB "removed existing assignments, existing spectral peaks" bmse000017 24 2012-07-16 2012-07-16 update BMRB "Updating transitions; fixed peak description" bmse000017 25 2012-07-19 2012-07-19 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000017 26 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000017 27 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000017 28 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164869 to database loop" bmse000017 29 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000017 30 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000017 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000017 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _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. ? bmse000017 1 2 T. Barrett T. ? ? bmse000017 1 3 D. Benson D. A. ? bmse000017 1 4 S. Bryant S. H. ? bmse000017 1 5 K. Canese K. ? ? bmse000017 1 6 V. Chetvenin V. ? ? bmse000017 1 7 D. Church D. M. ? bmse000017 1 8 M. DiCuccio M. ? ? bmse000017 1 9 R. Edgar R. ? ? bmse000017 1 10 S. Federhen S. ? ? bmse000017 1 11 L. Geer L. Y. ? bmse000017 1 12 W. Helmberg W. ? ? bmse000017 1 13 Y. Kapustin Y. ? ? bmse000017 1 14 D. Kenton D. L. ? bmse000017 1 15 O. Khovayko O. ? ? bmse000017 1 16 D. Lipman D. J. ? bmse000017 1 17 T. Madden T. L. ? bmse000017 1 18 D. Maglott D. R. ? bmse000017 1 19 J. Ostell J. ? ? bmse000017 1 20 K. Pruitt K. D. ? bmse000017 1 21 G. Schuler G. D. ? bmse000017 1 22 L. Schriml L. M. ? bmse000017 1 23 E. Sequeira E. ? ? bmse000017 1 24 S. Sherry S. T. ? bmse000017 1 25 K. Sirotkin K. ? ? bmse000017 1 26 A. Souvorov A. ? ? bmse000017 1 27 G. Starchenko G. ? ? bmse000017 1 28 T. Suzek T. O. ? bmse000017 1 29 R. Tatusov R. ? ? bmse000017 1 30 T. Tatusova T. A. ? bmse000017 1 31 L. Bagner L. ? ? bmse000017 1 32 E. Yaschenko E. ? ? bmse000017 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000017 _Assembly.ID 1 _Assembly.Name D-(+)-Maltose _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.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 D_maltose 1 $D_maltose yes native no no . . . bmse000017 1 stop_ save_ save_D_maltose _Entity.Sf_category entity _Entity.Sf_framecode D_maltose _Entity.Entry_ID bmse000017 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-(+)-maltose _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000017 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000017 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.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 $D_maltose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000017 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 bmse000017 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.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 $D_maltose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000017 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000017 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(+)-Maltose _Chem_comp.Type non-polymer _Chem_comp.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/D_maltose/lit/3508.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_maltose/lit/3508.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 4-(alpha-D-Glucosido)-D-glucose synonym bmse000017 1 4-(alpha-D-Glucopyranosido)-alpha-glucopyranose synonym bmse000017 1 Finetose synonym bmse000017 1 D-Maltose synonym bmse000017 1 MALTOSE synonym bmse000017 1 4-O-alpha-D-Glucopyranosyl-D-glucose synonym bmse000017 1 Maltobiose synonym bmse000017 1 1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose synonym bmse000017 1 "Sunmalt S" synonym bmse000017 1 "D-Glucose, 4-O-alpha-D-glucopyranosyl-" synonym bmse000017 1 "Malt sugar" synonym bmse000017 1 Cextromaltose synonym bmse000017 1 Sunmalt synonym bmse000017 1 "Advanctose 100" synonym bmse000017 1 "Maltose, pure" synonym bmse000017 1 Maltodiose synonym bmse000017 1 "Finetose F" synonym bmse000017 1 D-(+)-Maltose synonym bmse000017 1 Maltose synonym bmse000017 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol ; IUPAC bmse000017 1 ; (2R,3R,4S,5R,6R)-2-methylol-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000017 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000017 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000017 1 ; (3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol ; IUPAC_SYSTEMATIC bmse000017 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O bmse000017 1 canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmse000017 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.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 ? ? ? ? 6.8671 0.5000 bmse000017 1 C2 C ? ? ? ? 6.0010 1.0000 bmse000017 1 O3 O ? ? ? ? 6.8671 -0.5000 bmse000017 1 C4 C ? ? ? ? 7.7331 1.0000 bmse000017 1 O5 O ? ? ? ? 6.0010 2.0000 bmse000017 1 C6 C ? ? ? ? 5.1350 0.5000 bmse000017 1 C7 C ? ? ? ? 6.0010 -1.0000 bmse000017 1 C8 C ? ? ? ? 7.7331 2.0000 bmse000017 1 O9 O ? ? ? ? 8.5991 0.5000 bmse000017 1 C10 C ? ? ? ? 6.8671 2.5000 bmse000017 1 O11 O ? ? ? ? 4.2690 1.0000 bmse000017 1 O12 O ? ? ? ? 5.1350 -0.5000 bmse000017 1 C13 C ? ? ? ? 6.0010 -2.0000 bmse000017 1 O14 O ? ? ? ? 8.5991 2.5000 bmse000017 1 O15 O ? ? ? ? 6.8671 3.5000 bmse000017 1 C16 C ? ? ? ? 4.2690 -1.0000 bmse000017 1 C17 C ? ? ? ? 5.1350 -2.5000 bmse000017 1 O18 O ? ? ? ? 6.8671 -2.5000 bmse000017 1 C19 C ? ? ? ? 4.2690 -2.0000 bmse000017 1 C20 C ? ? ? ? 3.4030 -0.5000 bmse000017 1 O21 O ? ? ? ? 5.1350 -3.5000 bmse000017 1 O22 O ? ? ? ? 3.4030 -2.5000 bmse000017 1 O23 O ? ? ? ? 2.5369 -1.0000 bmse000017 1 H24 H ? ? ? ? 6.3301 0.1900 bmse000017 1 H25 H ? ? ? ? 5.4641 1.3100 bmse000017 1 H26 H ? ? ? ? 7.7331 0.3800 bmse000017 1 H27 H ? ? ? ? 4.7365 0.0251 bmse000017 1 H28 H ? ? ? ? 5.5335 0.0251 bmse000017 1 H29 H ? ? ? ? 6.5380 -1.3100 bmse000017 1 H30 H ? ? ? ? 7.7331 2.6200 bmse000017 1 H31 H ? ? ? ? 9.1360 0.8100 bmse000017 1 H32 H ? ? ? ? 7.4040 2.8100 bmse000017 1 H33 H ? ? ? ? 4.2690 1.6200 bmse000017 1 H34 H ? ? ? ? 6.5380 -1.6900 bmse000017 1 H35 H ? ? ? ? 8.5991 3.1200 bmse000017 1 H36 H ? ? ? ? 6.3301 3.8100 bmse000017 1 H37 H ? ? ? ? 4.2690 -0.3800 bmse000017 1 H38 H ? ? ? ? 5.6719 -2.8100 bmse000017 1 H39 H ? ? ? ? 6.8671 -3.1200 bmse000017 1 H40 H ? ? ? ? 4.2690 -2.6200 bmse000017 1 H41 H ? ? ? ? 3.8015 -0.0251 bmse000017 1 H42 H ? ? ? ? 3.0044 -0.0251 bmse000017 1 H43 H ? ? ? ? 4.5981 -3.8100 bmse000017 1 H44 H ? ? ? ? 3.4030 -3.1200 bmse000017 1 H45 H ? ? ? ? 2.0000 -0.6900 bmse000017 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 bmse000017 1 C2 C2 BMRB bmse000017 1 O3 O3 BMRB bmse000017 1 C4 C4 BMRB bmse000017 1 O5 O5 BMRB bmse000017 1 C6 C6 BMRB bmse000017 1 C7 C7 BMRB bmse000017 1 C8 C8 BMRB bmse000017 1 O9 O9 BMRB bmse000017 1 C10 C10 BMRB bmse000017 1 O11 O11 BMRB bmse000017 1 O12 O12 BMRB bmse000017 1 C13 C13 BMRB bmse000017 1 O14 O14 BMRB bmse000017 1 O15 O15 BMRB bmse000017 1 C16 C16 BMRB bmse000017 1 C17 C17 BMRB bmse000017 1 O18 O18 BMRB bmse000017 1 C19 C19 BMRB bmse000017 1 C20 C20 BMRB bmse000017 1 O21 O21 BMRB bmse000017 1 O22 O22 BMRB bmse000017 1 O23 O23 BMRB bmse000017 1 H24 H24 BMRB bmse000017 1 H25 H25 BMRB bmse000017 1 H26 H26 BMRB bmse000017 1 H27 H27 BMRB bmse000017 1 H28 H28 BMRB bmse000017 1 H29 H29 BMRB bmse000017 1 H30 H30 BMRB bmse000017 1 H31 H31 BMRB bmse000017 1 H32 H32 BMRB bmse000017 1 H33 H33 BMRB bmse000017 1 H34 H34 BMRB bmse000017 1 H35 H35 BMRB bmse000017 1 H36 H36 BMRB bmse000017 1 H37 H37 BMRB bmse000017 1 H38 H38 BMRB bmse000017 1 H39 H39 BMRB bmse000017 1 H40 H40 BMRB bmse000017 1 H41 H41 BMRB bmse000017 1 H42 H42 BMRB bmse000017 1 H43 H43 BMRB bmse000017 1 H44 H44 BMRB bmse000017 1 H45 H45 BMRB bmse000017 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C2 ? bmse000017 1 2 covalent SING C1 O3 ? bmse000017 1 3 covalent SING C1 C4 ? bmse000017 1 4 covalent SING C1 H24 ? bmse000017 1 5 covalent SING C2 O5 ? bmse000017 1 6 covalent SING C2 C6 ? bmse000017 1 7 covalent SING C2 H25 ? bmse000017 1 8 covalent SING O3 C7 ? bmse000017 1 9 covalent SING C4 C8 ? bmse000017 1 10 covalent SING C4 O9 ? bmse000017 1 11 covalent SING C4 H26 ? bmse000017 1 12 covalent SING O5 C10 ? bmse000017 1 13 covalent SING C6 O11 ? bmse000017 1 14 covalent SING C6 H27 ? bmse000017 1 15 covalent SING C6 H28 ? bmse000017 1 16 covalent SING C7 O12 ? bmse000017 1 17 covalent SING C7 C13 ? bmse000017 1 18 covalent SING C7 H29 ? bmse000017 1 19 covalent SING C8 C10 ? bmse000017 1 20 covalent SING C8 O14 ? bmse000017 1 21 covalent SING C8 H30 ? bmse000017 1 22 covalent SING O9 H31 ? bmse000017 1 23 covalent SING C10 O15 ? bmse000017 1 24 covalent SING C10 H32 ? bmse000017 1 25 covalent SING O11 H33 ? bmse000017 1 26 covalent SING O12 C16 ? bmse000017 1 27 covalent SING C13 C17 ? bmse000017 1 28 covalent SING C13 O18 ? bmse000017 1 29 covalent SING C13 H34 ? bmse000017 1 30 covalent SING O14 H35 ? bmse000017 1 31 covalent SING O15 H36 ? bmse000017 1 32 covalent SING C16 C19 ? bmse000017 1 33 covalent SING C16 C20 ? bmse000017 1 34 covalent SING C16 H37 ? bmse000017 1 35 covalent SING C17 C19 ? bmse000017 1 36 covalent SING C17 O21 ? bmse000017 1 37 covalent SING C17 H38 ? bmse000017 1 38 covalent SING O18 H39 ? bmse000017 1 39 covalent SING C19 O22 ? bmse000017 1 40 covalent SING C19 H40 ? bmse000017 1 41 covalent SING C20 O23 ? bmse000017 1 42 covalent SING C20 H41 ? bmse000017 1 43 covalent SING C20 H42 ? bmse000017 1 44 covalent SING O21 H43 ? bmse000017 1 45 covalent SING O22 H44 ? bmse000017 1 46 covalent SING O23 H45 ? bmse000017 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_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 85164869 sid ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no PubChem 149177 sid ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no PubChem 6255 cid ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no PubChem 3508 sid ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no KEGG C00208 "compound ID" ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no "CAS Registry" 69-79-4 "registry number" ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no "CAS Registry" 73824-72-3 "registry number" ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no "CAS Registry" 77072-48-1 "registry number" ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no CHEBI 17306 ? ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no EINECS 200-716-5 ? ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no "Beilstein Handbook Reference" 5-17-07-00189 ? ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 no PDB MAL "Chemical Component" ? D-(+)-Maltose ? "matching entry" ? bmse000017 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000017 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000017 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 Maltose "natural abundance" 1 $D_maltose ? Solute 100 ? ? mM ? sigma "D-(+)-Maltose monohydrate" ? bmse000017 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000017 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000017 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000017 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000017 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000017 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 Maltose "natural abundance" 1 $D_maltose ? Solute 0.5 ? ? mM ? sigma "D-(+)-Maltose monohydrate" ? bmse000017 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000017 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000017 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000017 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000017 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000017 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 Maltose "natural abundance" 1 $D_maltose ? Solute 2.0 ? ? mM ? sigma "D-(+)-Maltose monohydrate" ? bmse000017 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000017 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000017 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000017 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000017 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000017 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000017 1 temperature 298 ? K bmse000017 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000017 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000017 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000017 1 Processing bmse000017 1 "Data analysis" bmse000017 1 "Peak picking" bmse000017 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000017 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000017 _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 ? ? bmse000017 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000017 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/D_maltose/nmr/bmse000017/1H.5/* "Time-domain (raw spectral data)" ? bmse000017 1 1 standards/D_maltose/nmr/bmse000017/spectra_png/1H.5/00.png "Spectral image" ? bmse000017 1 1 standards/D_maltose/nmr/bmse000017/spectra_png/1H.5/01.png "Spectral image" ? bmse000017 1 1 standards/D_maltose/nmr/bmse000017/spectra_png/1H.5/02.png "Spectral image" ? bmse000017 1 1 standards/D_maltose/nmr/bmse000017/spectra_png/1H.5/03.png "Spectral image" ? bmse000017 1 2 standards/D_maltose/nmr/bmse000017/1H_2/* "Time-domain (raw spectral data)" ? bmse000017 1 2 standards/D_maltose/nmr/bmse000017/spectra_png/1H_2/00.png "Spectral image" ? bmse000017 1 2 standards/D_maltose/nmr/bmse000017/spectra_png/1H_2/01.png "Spectral image" ? bmse000017 1 2 standards/D_maltose/nmr/bmse000017/spectra_png/1H_2/02.png "Spectral image" ? bmse000017 1 2 standards/D_maltose/nmr/bmse000017/spectra_png/1H_2/03.png "Spectral image" ? bmse000017 1 3 standards/D_maltose/nmr/bmse000017/1H/* "Time-domain (raw spectral data)" ? bmse000017 1 3 standards/D_maltose/nmr/bmse000017/spectra_png/1H/00.png "Spectral image" ? bmse000017 1 3 standards/D_maltose/nmr/bmse000017/spectra_png/1H/01.png "Spectral image" ? bmse000017 1 3 standards/D_maltose/nmr/bmse000017/spectra_png/1H/02.png "Spectral image" ? bmse000017 1 3 standards/D_maltose/nmr/bmse000017/spectra_png/1H/03.png "Spectral image" ? bmse000017 1 4 standards/D_maltose/nmr/bmse000017/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000017 1 4 standards/D_maltose/nmr/bmse000017/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000017 1 4 standards/D_maltose/nmr/bmse000017/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000017 1 5 standards/D_maltose/nmr/bmse000017/13C/* "Time-domain (raw spectral data)" ? bmse000017 1 5 standards/D_maltose/nmr/bmse000017/spectra_png/13C/00.png "Spectral image" ? bmse000017 1 5 standards/D_maltose/nmr/bmse000017/spectra_png/13C/01.png "Spectral image" ? bmse000017 1 6 standards/D_maltose/nmr/bmse000017/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000017 1 6 standards/D_maltose/nmr/bmse000017/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000017 1 6 standards/D_maltose/nmr/bmse000017/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000017 1 7 standards/D_maltose/nmr/bmse000017/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000017 1 7 standards/D_maltose/nmr/bmse000017/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000017 1 7 standards/D_maltose/nmr/bmse000017/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000017 1 8 standards/D_maltose/nmr/bmse000017/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000017 1 8 standards/D_maltose/nmr/bmse000017/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000017 1 8 standards/D_maltose/nmr/bmse000017/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000017 1 9 standards/D_maltose/nmr/bmse000017/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000017 1 9 standards/D_maltose/nmr/bmse000017/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000017 1 9 standards/D_maltose/nmr/bmse000017/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000017 1 10 standards/D_maltose/nmr/bmse000017/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000017 1 10 standards/D_maltose/nmr/bmse000017/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000017 1 10 standards/D_maltose/nmr/bmse000017/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000017 1 11 standards/D_maltose/nmr/bmse000017/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000017 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 bmse000017 _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 ? ? ? bmse000017 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000017 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # 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 bmse000017 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _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 bmse000017 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000017 1 3 "1D 1H" 1 $sample_1 bmse000017 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000017 1 5 "1D 13C" 1 $sample_1 bmse000017 1 6 "1D DEPT90" 1 $sample_1 bmse000017 1 7 "1D DEPT135" 1 $sample_1 bmse000017 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000017 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000017 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000017 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000017 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000017 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.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 79.490 ? ? 4 ? ? ? C1 ? bmse000017 1 2 1 1 1 C1 C 13 79.288 ? ? 4 ? ? ? C1 ? bmse000017 1 3 1 1 1 C1 C 13 78.956 ? ? 4 ? ? ? C1 ? bmse000017 1 4 1 1 1 C1 C 13 77.280 ? ? 4 ? ? ? C1 ? bmse000017 1 5 1 1 1 C1 C 13 76.727 ? ? 4 ? ? ? C1 ? bmse000017 1 6 1 1 1 C1 C 13 75.978 ? ? 4 ? ? ? C1 ? bmse000017 1 7 1 1 1 C1 C 13 75.562 ? ? 4 ? ? ? C1 ? bmse000017 1 8 1 1 1 C1 C 13 75.396 ? ? 4 ? ? ? C1 ? bmse000017 1 9 1 1 1 C1 C 13 74.422 ? ? 4 ? ? ? C1 ? bmse000017 1 10 1 1 1 C1 C 13 74.014 ? ? 4 ? ? ? C1 ? bmse000017 1 11 1 1 1 C1 C 13 72.662 ? ? 4 ? ? ? C1 ? bmse000017 1 12 1 1 1 C1 C 13 72.033 ? ? 4 ? ? ? C1 ? bmse000017 1 13 1 1 1 C2 C 13 79.490 ? ? 4 ? ? ? C2 ? bmse000017 1 14 1 1 1 C2 C 13 79.288 ? ? 4 ? ? ? C2 ? bmse000017 1 15 1 1 1 C2 C 13 78.956 ? ? 4 ? ? ? C2 ? bmse000017 1 16 1 1 1 C2 C 13 77.280 ? ? 4 ? ? ? C2 ? bmse000017 1 17 1 1 1 C2 C 13 76.727 ? ? 4 ? ? ? C2 ? bmse000017 1 18 1 1 1 C2 C 13 75.978 ? ? 4 ? ? ? C2 ? bmse000017 1 19 1 1 1 C2 C 13 75.562 ? ? 4 ? ? ? C2 ? bmse000017 1 20 1 1 1 C2 C 13 75.396 ? ? 4 ? ? ? C2 ? bmse000017 1 21 1 1 1 C2 C 13 74.422 ? ? 4 ? ? ? C2 ? bmse000017 1 22 1 1 1 C2 C 13 74.014 ? ? 4 ? ? ? C2 ? bmse000017 1 23 1 1 1 C2 C 13 72.662 ? ? 4 ? ? ? C2 ? bmse000017 1 24 1 1 1 C2 C 13 72.033 ? ? 4 ? ? ? C2 ? bmse000017 1 25 1 1 1 C4 C 13 79.490 ? ? 4 ? ? ? C4 ? bmse000017 1 26 1 1 1 C4 C 13 79.288 ? ? 4 ? ? ? C4 ? bmse000017 1 27 1 1 1 C4 C 13 78.956 ? ? 4 ? ? ? C4 ? bmse000017 1 28 1 1 1 C4 C 13 77.280 ? ? 4 ? ? ? C4 ? bmse000017 1 29 1 1 1 C4 C 13 76.727 ? ? 4 ? ? ? C4 ? bmse000017 1 30 1 1 1 C4 C 13 75.978 ? ? 4 ? ? ? C4 ? bmse000017 1 31 1 1 1 C4 C 13 75.562 ? ? 4 ? ? ? C4 ? bmse000017 1 32 1 1 1 C4 C 13 75.396 ? ? 4 ? ? ? C4 ? bmse000017 1 33 1 1 1 C4 C 13 74.422 ? ? 4 ? ? ? C4 ? bmse000017 1 34 1 1 1 C4 C 13 74.014 ? ? 4 ? ? ? C4 ? bmse000017 1 35 1 1 1 C4 C 13 72.662 ? ? 4 ? ? ? C4 ? bmse000017 1 36 1 1 1 C4 C 13 72.033 ? ? 4 ? ? ? C4 ? bmse000017 1 37 1 1 1 C6 C 13 63.446 ? ? 4 ? ? ? C6 ? bmse000017 1 38 1 1 1 C6 C 13 63.297 ? ? 4 ? ? ? C6 ? bmse000017 1 39 1 1 1 C6 C 13 63.168 ? ? 4 ? ? ? C6 ? bmse000017 1 40 1 1 1 C7 C 13 102.28 ? ? 1 ? ? ? C7 ? bmse000017 1 41 1 1 1 C8 C 13 79.490 ? ? 4 ? ? ? C8 ? bmse000017 1 42 1 1 1 C8 C 13 79.288 ? ? 4 ? ? ? C8 ? bmse000017 1 43 1 1 1 C8 C 13 78.956 ? ? 4 ? ? ? C8 ? bmse000017 1 44 1 1 1 C8 C 13 77.280 ? ? 4 ? ? ? C8 ? bmse000017 1 45 1 1 1 C8 C 13 76.727 ? ? 4 ? ? ? C8 ? bmse000017 1 46 1 1 1 C8 C 13 75.978 ? ? 4 ? ? ? C8 ? bmse000017 1 47 1 1 1 C8 C 13 75.562 ? ? 4 ? ? ? C8 ? bmse000017 1 48 1 1 1 C8 C 13 75.396 ? ? 4 ? ? ? C8 ? bmse000017 1 49 1 1 1 C8 C 13 74.422 ? ? 4 ? ? ? C8 ? bmse000017 1 50 1 1 1 C8 C 13 74.014 ? ? 4 ? ? ? C8 ? bmse000017 1 51 1 1 1 C8 C 13 72.662 ? ? 4 ? ? ? C8 ? bmse000017 1 52 1 1 1 C8 C 13 72.033 ? ? 4 ? ? ? C8 ? bmse000017 1 53 1 1 1 C10 C 13 98.490 ? ? 4 ? ? ? C10 ? bmse000017 1 54 1 1 1 C10 C 13 94.614 ? ? 4 ? ? ? C10 ? bmse000017 1 55 1 1 1 C13 C 13 79.490 ? ? 4 ? ? ? C13 ? bmse000017 1 56 1 1 1 C13 C 13 79.288 ? ? 4 ? ? ? C13 ? bmse000017 1 57 1 1 1 C13 C 13 78.956 ? ? 4 ? ? ? C13 ? bmse000017 1 58 1 1 1 C13 C 13 77.280 ? ? 4 ? ? ? C13 ? bmse000017 1 59 1 1 1 C13 C 13 76.727 ? ? 4 ? ? ? C13 ? bmse000017 1 60 1 1 1 C13 C 13 75.978 ? ? 4 ? ? ? C13 ? bmse000017 1 61 1 1 1 C13 C 13 75.562 ? ? 4 ? ? ? C13 ? bmse000017 1 62 1 1 1 C13 C 13 75.396 ? ? 4 ? ? ? C13 ? bmse000017 1 63 1 1 1 C13 C 13 74.422 ? ? 4 ? ? ? C13 ? bmse000017 1 64 1 1 1 C13 C 13 74.014 ? ? 4 ? ? ? C13 ? bmse000017 1 65 1 1 1 C13 C 13 72.662 ? ? 4 ? ? ? C13 ? bmse000017 1 66 1 1 1 C13 C 13 72.033 ? ? 4 ? ? ? C13 ? bmse000017 1 67 1 1 1 C16 C 13 79.490 ? ? 4 ? ? ? C16 ? bmse000017 1 68 1 1 1 C16 C 13 79.288 ? ? 4 ? ? ? C16 ? bmse000017 1 69 1 1 1 C16 C 13 78.956 ? ? 4 ? ? ? C16 ? bmse000017 1 70 1 1 1 C16 C 13 77.280 ? ? 4 ? ? ? C16 ? bmse000017 1 71 1 1 1 C16 C 13 76.727 ? ? 4 ? ? ? C16 ? bmse000017 1 72 1 1 1 C16 C 13 75.978 ? ? 4 ? ? ? C16 ? bmse000017 1 73 1 1 1 C16 C 13 75.562 ? ? 4 ? ? ? C16 ? bmse000017 1 74 1 1 1 C16 C 13 75.396 ? ? 4 ? ? ? C16 ? bmse000017 1 75 1 1 1 C16 C 13 74.422 ? ? 4 ? ? ? C16 ? bmse000017 1 76 1 1 1 C16 C 13 74.014 ? ? 4 ? ? ? C16 ? bmse000017 1 77 1 1 1 C16 C 13 72.662 ? ? 4 ? ? ? C16 ? bmse000017 1 78 1 1 1 C16 C 13 72.033 ? ? 4 ? ? ? C16 ? bmse000017 1 79 1 1 1 C17 C 13 79.490 ? ? 4 ? ? ? C17 ? bmse000017 1 80 1 1 1 C17 C 13 79.288 ? ? 4 ? ? ? C17 ? bmse000017 1 81 1 1 1 C17 C 13 78.956 ? ? 4 ? ? ? C17 ? bmse000017 1 82 1 1 1 C17 C 13 77.280 ? ? 4 ? ? ? C17 ? bmse000017 1 83 1 1 1 C17 C 13 76.727 ? ? 4 ? ? ? C17 ? bmse000017 1 84 1 1 1 C17 C 13 75.978 ? ? 4 ? ? ? C17 ? bmse000017 1 85 1 1 1 C17 C 13 75.562 ? ? 4 ? ? ? C17 ? bmse000017 1 86 1 1 1 C17 C 13 75.396 ? ? 4 ? ? ? C17 ? bmse000017 1 87 1 1 1 C17 C 13 74.422 ? ? 4 ? ? ? C17 ? bmse000017 1 88 1 1 1 C17 C 13 74.014 ? ? 4 ? ? ? C17 ? bmse000017 1 89 1 1 1 C17 C 13 72.662 ? ? 4 ? ? ? C17 ? bmse000017 1 90 1 1 1 C17 C 13 72.033 ? ? 4 ? ? ? C17 ? bmse000017 1 91 1 1 1 C19 C 13 79.490 ? ? 4 ? ? ? C19 ? bmse000017 1 92 1 1 1 C19 C 13 79.288 ? ? 4 ? ? ? C19 ? bmse000017 1 93 1 1 1 C19 C 13 78.956 ? ? 4 ? ? ? C19 ? bmse000017 1 94 1 1 1 C19 C 13 77.280 ? ? 4 ? ? ? C19 ? bmse000017 1 95 1 1 1 C19 C 13 76.727 ? ? 4 ? ? ? C19 ? bmse000017 1 96 1 1 1 C19 C 13 75.978 ? ? 4 ? ? ? C19 ? bmse000017 1 97 1 1 1 C19 C 13 75.562 ? ? 4 ? ? ? C19 ? bmse000017 1 98 1 1 1 C19 C 13 75.396 ? ? 4 ? ? ? C19 ? bmse000017 1 99 1 1 1 C19 C 13 74.422 ? ? 4 ? ? ? C19 ? bmse000017 1 100 1 1 1 C19 C 13 74.014 ? ? 4 ? ? ? C19 ? bmse000017 1 101 1 1 1 C19 C 13 72.662 ? ? 4 ? ? ? C19 ? bmse000017 1 102 1 1 1 C19 C 13 72.033 ? ? 4 ? ? ? C19 ? bmse000017 1 103 1 1 1 C20 C 13 63.446 ? ? 4 ? ? ? C20 ? bmse000017 1 104 1 1 1 C20 C 13 63.297 ? ? 4 ? ? ? C20 ? bmse000017 1 105 1 1 1 C20 C 13 63.168 ? ? 4 ? ? ? C20 ? bmse000017 1 106 1 1 1 H24 H 1 3.764 ? ? 4 ? ? ? H24 ? bmse000017 1 107 1 1 1 H24 H 1 3.412 ? ? 4 ? ? ? H24 ? bmse000017 1 108 1 1 1 H24 H 1 3.266 ? ? 4 ? ? ? H24 ? bmse000017 1 109 1 1 1 H25 H 1 3.764 ? ? 4 ? ? ? H25 ? bmse000017 1 110 1 1 1 H25 H 1 3.412 ? ? 4 ? ? ? H25 ? bmse000017 1 111 1 1 1 H25 H 1 3.266 ? ? 4 ? ? ? H25 ? bmse000017 1 112 1 1 1 H26 H 1 3.764 ? ? 4 ? ? ? H26 ? bmse000017 1 113 1 1 1 H26 H 1 3.412 ? ? 4 ? ? ? H26 ? bmse000017 1 114 1 1 1 H26 H 1 3.266 ? ? 4 ? ? ? H26 ? bmse000017 1 115 1 1 1 H29 H 1 5.41 ? ? 1 ? ? ? H29 ? bmse000017 1 116 1 1 1 H30 H 1 3.764 ? ? 4 ? ? ? H30 ? bmse000017 1 117 1 1 1 H30 H 1 3.412 ? ? 4 ? ? ? H30 ? bmse000017 1 118 1 1 1 H30 H 1 3.266 ? ? 4 ? ? ? H30 ? bmse000017 1 119 1 1 1 H32 H 1 5.223 ? ? 4 ? ? ? H32 ? bmse000017 1 120 1 1 1 H32 H 1 4.648 ? ? 4 ? ? ? H32 ? bmse000017 1 121 1 1 1 H34 H 1 3.764 ? ? 4 ? ? ? H34 ? bmse000017 1 122 1 1 1 H34 H 1 3.412 ? ? 4 ? ? ? H34 ? bmse000017 1 123 1 1 1 H34 H 1 3.266 ? ? 4 ? ? ? H34 ? bmse000017 1 124 1 1 1 H37 H 1 3.764 ? ? 4 ? ? ? H37 ? bmse000017 1 125 1 1 1 H37 H 1 3.412 ? ? 4 ? ? ? H37 ? bmse000017 1 126 1 1 1 H37 H 1 3.266 ? ? 4 ? ? ? H37 ? bmse000017 1 127 1 1 1 H38 H 1 3.764 ? ? 4 ? ? ? H38 ? bmse000017 1 128 1 1 1 H38 H 1 3.412 ? ? 4 ? ? ? H38 ? bmse000017 1 129 1 1 1 H38 H 1 3.266 ? ? 4 ? ? ? H38 ? bmse000017 1 130 1 1 1 H40 H 1 3.764 ? ? 4 ? ? ? H40 ? bmse000017 1 131 1 1 1 H40 H 1 3.412 ? ? 4 ? ? ? H40 ? bmse000017 1 132 1 1 1 H40 H 1 3.266 ? ? 4 ? ? ? H40 ? bmse000017 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000017 1 1 13 bmse000017 1 1 25 bmse000017 1 1 41 bmse000017 1 1 55 bmse000017 1 1 67 bmse000017 1 1 79 bmse000017 1 1 91 bmse000017 1 2 2 bmse000017 1 2 14 bmse000017 1 2 26 bmse000017 1 2 42 bmse000017 1 2 56 bmse000017 1 2 68 bmse000017 1 2 80 bmse000017 1 2 92 bmse000017 1 3 3 bmse000017 1 3 15 bmse000017 1 3 27 bmse000017 1 3 43 bmse000017 1 3 57 bmse000017 1 3 69 bmse000017 1 3 81 bmse000017 1 3 93 bmse000017 1 4 4 bmse000017 1 4 16 bmse000017 1 4 28 bmse000017 1 4 44 bmse000017 1 4 58 bmse000017 1 4 70 bmse000017 1 4 82 bmse000017 1 4 94 bmse000017 1 5 5 bmse000017 1 5 17 bmse000017 1 5 29 bmse000017 1 5 45 bmse000017 1 5 59 bmse000017 1 5 71 bmse000017 1 5 83 bmse000017 1 5 95 bmse000017 1 6 6 bmse000017 1 6 18 bmse000017 1 6 30 bmse000017 1 6 46 bmse000017 1 6 60 bmse000017 1 6 72 bmse000017 1 6 84 bmse000017 1 6 96 bmse000017 1 7 7 bmse000017 1 7 19 bmse000017 1 7 31 bmse000017 1 7 47 bmse000017 1 7 61 bmse000017 1 7 73 bmse000017 1 7 85 bmse000017 1 7 97 bmse000017 1 8 8 bmse000017 1 8 20 bmse000017 1 8 32 bmse000017 1 8 48 bmse000017 1 8 62 bmse000017 1 8 74 bmse000017 1 8 86 bmse000017 1 8 98 bmse000017 1 9 9 bmse000017 1 9 21 bmse000017 1 9 33 bmse000017 1 9 49 bmse000017 1 9 63 bmse000017 1 9 75 bmse000017 1 9 87 bmse000017 1 9 99 bmse000017 1 10 10 bmse000017 1 10 22 bmse000017 1 10 34 bmse000017 1 10 50 bmse000017 1 10 64 bmse000017 1 10 76 bmse000017 1 10 88 bmse000017 1 10 100 bmse000017 1 11 11 bmse000017 1 11 23 bmse000017 1 11 35 bmse000017 1 11 51 bmse000017 1 11 65 bmse000017 1 11 77 bmse000017 1 11 89 bmse000017 1 11 101 bmse000017 1 12 12 bmse000017 1 12 24 bmse000017 1 12 36 bmse000017 1 12 52 bmse000017 1 12 66 bmse000017 1 12 78 bmse000017 1 12 90 bmse000017 1 12 102 bmse000017 1 13 37 bmse000017 1 13 103 bmse000017 1 14 38 bmse000017 1 14 104 bmse000017 1 15 39 bmse000017 1 15 105 bmse000017 1 16 53 bmse000017 1 17 54 bmse000017 1 18 106 bmse000017 1 18 109 bmse000017 1 18 112 bmse000017 1 18 116 bmse000017 1 18 121 bmse000017 1 18 124 bmse000017 1 18 127 bmse000017 1 18 130 bmse000017 1 19 107 bmse000017 1 19 110 bmse000017 1 19 113 bmse000017 1 19 117 bmse000017 1 19 122 bmse000017 1 19 125 bmse000017 1 19 128 bmse000017 1 19 131 bmse000017 1 20 108 bmse000017 1 20 111 bmse000017 1 20 114 bmse000017 1 20 118 bmse000017 1 20 123 bmse000017 1 20 126 bmse000017 1 20 129 bmse000017 1 20 132 bmse000017 1 21 119 bmse000017 1 22 120 bmse000017 1 stop_ save_ save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 ? ? bmse000017 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 ? ? bmse000017 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 ? ? bmse000017 1 2 ? ? bmse000017 1 3 ? ? bmse000017 1 4 ? ? bmse000017 1 5 ? ? bmse000017 1 6 ? ? bmse000017 1 7 ? ? bmse000017 1 8 ? ? bmse000017 1 9 ? ? bmse000017 1 10 ? ? bmse000017 1 11 ? ? bmse000017 1 12 ? ? bmse000017 1 13 ? ? bmse000017 1 14 ? ? bmse000017 1 15 ? ? bmse000017 1 16 ? ? bmse000017 1 17 ? ? bmse000017 1 18 ? ? bmse000017 1 19 ? ? bmse000017 1 20 ? ? bmse000017 1 21 ? ? bmse000017 1 22 ? ? bmse000017 1 23 ? ? bmse000017 1 24 ? ? bmse000017 1 25 ? ? bmse000017 1 26 ? ? bmse000017 1 27 ? ? bmse000017 1 28 ? ? bmse000017 1 29 ? ? bmse000017 1 30 ? ? bmse000017 1 31 ? ? bmse000017 1 32 ? ? bmse000017 1 33 ? ? bmse000017 1 34 ? ? bmse000017 1 35 ? ? bmse000017 1 36 ? ? bmse000017 1 37 ? ? bmse000017 1 38 ? ? bmse000017 1 39 ? ? bmse000017 1 40 ? ? bmse000017 1 41 ? ? bmse000017 1 42 ? ? bmse000017 1 43 ? ? bmse000017 1 44 ? ? bmse000017 1 45 ? ? bmse000017 1 46 ? ? bmse000017 1 47 ? ? bmse000017 1 48 ? ? bmse000017 1 49 ? ? bmse000017 1 50 ? ? bmse000017 1 51 ? ? bmse000017 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.75 ? Height bmse000017 1 2 5.69 ? Height bmse000017 1 3 2.02 ? Height bmse000017 1 4 2.01 ? Height bmse000017 1 5 2.85 ? Height bmse000017 1 6 2.94 ? Height bmse000017 1 7 1.08 ? Height bmse000017 1 8 1.90 ? Height bmse000017 1 9 2.06 ? Height bmse000017 1 10 2.33 ? Height bmse000017 1 11 1.92 ? Height bmse000017 1 12 2.52 ? Height bmse000017 1 13 2.42 ? Height bmse000017 1 14 3.00 ? Height bmse000017 1 15 6.05 ? Height bmse000017 1 16 1.92 ? Height bmse000017 1 17 1.65 ? Height bmse000017 1 18 3.96 ? Height bmse000017 1 19 4.12 ? Height bmse000017 1 20 5.51 ? Height bmse000017 1 21 2.50 ? Height bmse000017 1 22 4.67 ? Height bmse000017 1 23 1.81 ? Height bmse000017 1 24 1.97 ? Height bmse000017 1 25 1.82 ? Height bmse000017 1 26 2.41 ? Height bmse000017 1 27 1.99 ? Height bmse000017 1 28 1.63 ? Height bmse000017 1 29 2.76 ? Height bmse000017 1 30 3.05 ? Height bmse000017 1 31 3.34 ? Height bmse000017 1 32 3.36 ? Height bmse000017 1 33 4.53 ? Height bmse000017 1 34 3.64 ? Height bmse000017 1 35 1.64 ? Height bmse000017 1 36 1.77 ? Height bmse000017 1 37 1.73 ? Height bmse000017 1 38 4.70 ? Height bmse000017 1 39 4.21 ? Height bmse000017 1 40 2.52 ? Height bmse000017 1 41 4.10 ? Height bmse000017 1 42 2.82 ? Height bmse000017 1 43 1.60 ? Height bmse000017 1 44 1.37 ? Height bmse000017 1 45 2.98 ? Height bmse000017 1 46 4.78 ? Height bmse000017 1 47 2.19 ? Height bmse000017 1 48 1.97 ? Height bmse000017 1 49 2.36 ? Height bmse000017 1 50 2.15 ? Height bmse000017 1 51 1.75 ? Height bmse000017 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.4167 ? bmse000017 1 2 1 5.4090 ? bmse000017 1 3 1 5.2275 ? bmse000017 1 4 1 5.2200 ? bmse000017 1 5 1 4.6566 ? bmse000017 1 6 1 4.6407 ? bmse000017 1 7 1 3.9817 ? bmse000017 1 8 1 3.9631 ? bmse000017 1 9 1 3.9440 ? bmse000017 1 10 1 3.9185 ? bmse000017 1 11 1 3.9146 ? bmse000017 1 12 1 3.8937 ? bmse000017 1 13 1 3.8903 ? bmse000017 1 14 1 3.8583 ? bmse000017 1 15 1 3.8341 ? bmse000017 1 16 1 3.8187 ? bmse000017 1 17 1 3.8095 ? bmse000017 1 18 1 3.7818 ? bmse000017 1 19 1 3.7783 ? bmse000017 1 20 1 3.7669 ? bmse000017 1 21 1 3.7533 ? bmse000017 1 22 1 3.7457 ? bmse000017 1 23 1 3.7261 ? bmse000017 1 24 1 3.7217 ? bmse000017 1 25 1 3.7163 ? bmse000017 1 26 1 3.7109 ? bmse000017 1 27 1 3.7065 ? bmse000017 1 28 1 3.7024 ? bmse000017 1 29 1 3.6960 ? bmse000017 1 30 1 3.6919 ? bmse000017 1 31 1 3.6769 ? bmse000017 1 32 1 3.6587 ? bmse000017 1 33 1 3.6416 ? bmse000017 1 34 1 3.6239 ? bmse000017 1 35 1 3.6064 ? bmse000017 1 36 1 3.6029 ? bmse000017 1 37 1 3.5965 ? bmse000017 1 38 1 3.5879 ? bmse000017 1 39 1 3.5802 ? bmse000017 1 40 1 3.5750 ? bmse000017 1 41 1 3.5678 ? bmse000017 1 42 1 3.5603 ? bmse000017 1 43 1 3.5551 ? bmse000017 1 44 1 3.5474 ? bmse000017 1 45 1 3.4330 ? bmse000017 1 46 1 3.4141 ? bmse000017 1 47 1 3.3950 ? bmse000017 1 48 1 3.2846 ? bmse000017 1 49 1 3.2683 ? bmse000017 1 50 1 3.2658 ? bmse000017 1 51 1 3.2496 ? bmse000017 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 ? ? bmse000017 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 ? ? bmse000017 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 ? ? bmse000017 2 2 ? ? bmse000017 2 3 ? ? bmse000017 2 4 ? ? bmse000017 2 5 ? ? bmse000017 2 6 ? ? bmse000017 2 7 ? ? bmse000017 2 8 ? ? bmse000017 2 9 ? ? bmse000017 2 10 ? ? bmse000017 2 11 ? ? bmse000017 2 12 ? ? bmse000017 2 13 ? ? bmse000017 2 14 ? ? bmse000017 2 15 ? ? bmse000017 2 16 ? ? bmse000017 2 17 ? ? bmse000017 2 18 ? ? bmse000017 2 19 ? ? bmse000017 2 20 ? ? bmse000017 2 21 ? ? bmse000017 2 22 ? ? bmse000017 2 23 ? ? bmse000017 2 24 ? ? bmse000017 2 25 ? ? bmse000017 2 26 ? ? bmse000017 2 27 ? ? bmse000017 2 28 ? ? bmse000017 2 29 ? ? bmse000017 2 30 ? ? bmse000017 2 31 ? ? bmse000017 2 32 ? ? bmse000017 2 33 ? ? bmse000017 2 34 ? ? bmse000017 2 35 ? ? bmse000017 2 36 ? ? bmse000017 2 37 ? ? bmse000017 2 38 ? ? bmse000017 2 39 ? ? bmse000017 2 40 ? ? bmse000017 2 41 ? ? bmse000017 2 42 ? ? bmse000017 2 43 ? ? bmse000017 2 44 ? ? bmse000017 2 45 ? ? bmse000017 2 46 ? ? bmse000017 2 47 ? ? bmse000017 2 48 ? ? bmse000017 2 49 ? ? bmse000017 2 50 ? ? bmse000017 2 51 ? ? bmse000017 2 52 ? ? bmse000017 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 11.62 ? Height bmse000017 2 2 11.68 ? Height bmse000017 2 3 4.10 ? Height bmse000017 2 4 4.14 ? Height bmse000017 2 5 5.95 ? Height bmse000017 2 6 6.12 ? Height bmse000017 2 7 2.14 ? Height bmse000017 2 8 3.75 ? Height bmse000017 2 9 4.14 ? Height bmse000017 2 10 4.77 ? Height bmse000017 2 11 3.90 ? Height bmse000017 2 12 5.16 ? Height bmse000017 2 13 4.86 ? Height bmse000017 2 14 6.10 ? Height bmse000017 2 15 12.26 ? Height bmse000017 2 16 3.93 ? Height bmse000017 2 17 3.33 ? Height bmse000017 2 18 8.16 ? Height bmse000017 2 19 8.74 ? Height bmse000017 2 20 11.78 ? Height bmse000017 2 21 5.30 ? Height bmse000017 2 22 9.93 ? Height bmse000017 2 23 3.76 ? Height bmse000017 2 24 4.08 ? Height bmse000017 2 25 3.75 ? Height bmse000017 2 26 5.00 ? Height bmse000017 2 27 4.17 ? Height bmse000017 2 28 3.30 ? Height bmse000017 2 29 5.75 ? Height bmse000017 2 30 6.20 ? Height bmse000017 2 31 6.71 ? Height bmse000017 2 32 6.77 ? Height bmse000017 2 33 6.70 ? Height bmse000017 2 34 9.08 ? Height bmse000017 2 35 7.38 ? Height bmse000017 2 36 3.41 ? Height bmse000017 2 37 3.60 ? Height bmse000017 2 38 3.56 ? Height bmse000017 2 39 9.48 ? Height bmse000017 2 40 8.64 ? Height bmse000017 2 41 5.35 ? Height bmse000017 2 42 8.30 ? Height bmse000017 2 43 5.70 ? Height bmse000017 2 44 3.38 ? Height bmse000017 2 45 2.91 ? Height bmse000017 2 46 5.97 ? Height bmse000017 2 47 9.78 ? Height bmse000017 2 48 4.34 ? Height bmse000017 2 49 3.99 ? Height bmse000017 2 50 5.07 ? Height bmse000017 2 51 4.50 ? Height bmse000017 2 52 3.62 ? Height bmse000017 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.4164 ? bmse000017 2 2 1 5.4087 ? bmse000017 2 3 1 5.2272 ? bmse000017 2 4 1 5.2196 ? bmse000017 2 5 1 4.6563 ? bmse000017 2 6 1 4.6403 ? bmse000017 2 7 1 3.9815 ? bmse000017 2 8 1 3.9631 ? bmse000017 2 9 1 3.9438 ? bmse000017 2 10 1 3.9183 ? bmse000017 2 11 1 3.9146 ? bmse000017 2 12 1 3.8936 ? bmse000017 2 13 1 3.8902 ? bmse000017 2 14 1 3.8584 ? bmse000017 2 15 1 3.8341 ? bmse000017 2 16 1 3.8188 ? bmse000017 2 17 1 3.8096 ? bmse000017 2 18 1 3.7815 ? bmse000017 2 19 1 3.7781 ? bmse000017 2 20 1 3.7672 ? bmse000017 2 21 1 3.7532 ? bmse000017 2 22 1 3.7455 ? bmse000017 2 23 1 3.7258 ? bmse000017 2 24 1 3.7216 ? bmse000017 2 25 1 3.7161 ? bmse000017 2 26 1 3.7106 ? bmse000017 2 27 1 3.7065 ? bmse000017 2 28 1 3.7022 ? bmse000017 2 29 1 3.6957 ? bmse000017 2 30 1 3.6918 ? bmse000017 2 31 1 3.6765 ? bmse000017 2 32 1 3.6601 ? bmse000017 2 33 1 3.6582 ? bmse000017 2 34 1 3.6415 ? bmse000017 2 35 1 3.6238 ? bmse000017 2 36 1 3.6061 ? bmse000017 2 37 1 3.6027 ? bmse000017 2 38 1 3.5963 ? bmse000017 2 39 1 3.5876 ? bmse000017 2 40 1 3.5799 ? bmse000017 2 41 1 3.5748 ? bmse000017 2 42 1 3.5674 ? bmse000017 2 43 1 3.5601 ? bmse000017 2 44 1 3.5549 ? bmse000017 2 45 1 3.5472 ? bmse000017 2 46 1 3.4325 ? bmse000017 2 47 1 3.4138 ? bmse000017 2 48 1 3.3944 ? bmse000017 2 49 1 3.2842 ? bmse000017 2 50 1 3.2680 ? bmse000017 2 51 1 3.2654 ? bmse000017 2 52 1 3.2492 ? bmse000017 2 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 ? ? bmse000017 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 ? ? bmse000017 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000017 3 2 ? ? bmse000017 3 3 ? ? bmse000017 3 4 ? ? bmse000017 3 5 ? ? bmse000017 3 6 ? ? bmse000017 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000017 3 2 0.3 ? integration bmse000017 3 3 0.4 ? integration bmse000017 3 4 11 0.5 integration bmse000017 3 5 1 0.5 integration bmse000017 3 6 0.5 ? integration bmse000017 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.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 5.41 ? ? ? d bmse000017 3 2 1 5.22 ? ? ? d bmse000017 3 3 1 4.65 ? ? ? d bmse000017 3 4 1 3.76 ? ? ? m bmse000017 3 5 1 3.41 ? ? ? t bmse000017 3 6 1 3.27 ? ? ? t bmse000017 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 ? ? 5.41 ? ? ? 1 1 1 1 H29 ? bmse000017 3 2 1 ? ? 5.22 ? ? ? 1 1 1 1 H32 ? bmse000017 3 3 1 ? ? 4.65 ? ? ? 1 1 1 1 H32 ? bmse000017 3 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H24 ? bmse000017 3 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H25 ? bmse000017 3 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H26 ? bmse000017 3 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H30 ? bmse000017 3 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H34 ? bmse000017 3 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H37 ? bmse000017 3 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H38 ? bmse000017 3 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H40 ? bmse000017 3 5 1 ? ? 3.41 ? ? ? 1 1 1 1 H24 ? bmse000017 3 5 1 ? ? 3.41 ? ? ? 1 1 1 1 H25 ? bmse000017 3 5 1 ? ? 3.41 ? ? ? 1 1 1 1 H26 ? bmse000017 3 5 1 ? ? 3.41 ? ? ? 1 1 1 1 H30 ? bmse000017 3 5 1 ? ? 3.41 ? ? ? 1 1 1 1 H34 ? bmse000017 3 5 1 ? ? 3.41 ? ? ? 1 1 1 1 H37 ? bmse000017 3 5 1 ? ? 3.41 ? ? ? 1 1 1 1 H38 ? bmse000017 3 5 1 ? ? 3.41 ? ? ? 1 1 1 1 H40 ? bmse000017 3 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H24 ? bmse000017 3 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H25 ? bmse000017 3 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H26 ? bmse000017 3 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H30 ? bmse000017 3 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H34 ? bmse000017 3 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H37 ? bmse000017 3 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H38 ? bmse000017 3 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H40 ? bmse000017 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 ? ? bmse000017 3 2 ? ? bmse000017 3 3 ? ? bmse000017 3 4 ? ? bmse000017 3 5 ? ? bmse000017 3 6 ? ? bmse000017 3 7 ? ? bmse000017 3 8 ? ? bmse000017 3 9 ? ? bmse000017 3 10 ? ? bmse000017 3 11 ? ? bmse000017 3 12 ? ? bmse000017 3 13 ? ? bmse000017 3 14 ? ? bmse000017 3 15 ? ? bmse000017 3 16 ? ? bmse000017 3 17 ? ? bmse000017 3 18 ? ? bmse000017 3 19 ? ? bmse000017 3 20 ? ? bmse000017 3 21 ? ? bmse000017 3 22 ? ? bmse000017 3 23 ? ? bmse000017 3 24 ? ? bmse000017 3 25 ? ? bmse000017 3 26 ? ? bmse000017 3 27 ? ? bmse000017 3 28 ? ? bmse000017 3 29 ? ? bmse000017 3 30 ? ? bmse000017 3 31 ? ? bmse000017 3 32 ? ? bmse000017 3 33 ? ? bmse000017 3 34 ? ? bmse000017 3 35 ? ? bmse000017 3 36 ? ? bmse000017 3 37 ? ? bmse000017 3 38 ? ? bmse000017 3 39 ? ? bmse000017 3 40 ? ? bmse000017 3 41 ? ? bmse000017 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 77705080 ? Height bmse000017 3 2 78610128 ? Height bmse000017 3 3 26953816 ? Height bmse000017 3 4 27596184 ? Height bmse000017 3 5 36925524 ? Height bmse000017 3 6 38570620 ? Height bmse000017 3 7 12746050 ? Height bmse000017 3 8 25025074 ? Height bmse000017 3 9 27336860 ? Height bmse000017 3 10 32127544 ? Height bmse000017 3 11 34924568 ? Height bmse000017 3 12 41965608 ? Height bmse000017 3 13 84609008 ? Height bmse000017 3 14 26751930 ? Height bmse000017 3 15 22165404 ? Height bmse000017 3 16 9292880 ? Height bmse000017 3 17 62800656 ? Height bmse000017 3 18 92135392 ? Height bmse000017 3 19 39215560 ? Height bmse000017 3 20 68957296 ? Height bmse000017 3 21 27718494 ? Height bmse000017 3 22 29839940 ? Height bmse000017 3 23 35636656 ? Height bmse000017 3 24 40872588 ? Height bmse000017 3 25 43956028 ? Height bmse000017 3 26 47651800 ? Height bmse000017 3 27 49695080 ? Height bmse000017 3 28 65080960 ? Height bmse000017 3 29 45492736 ? Height bmse000017 3 30 25977260 ? Height bmse000017 3 31 63505192 ? Height bmse000017 3 32 61252832 ? Height bmse000017 3 33 55295304 ? Height bmse000017 3 34 40007816 ? Height bmse000017 3 35 18204330 ? Height bmse000017 3 36 39946228 ? Height bmse000017 3 37 65051008 ? Height bmse000017 3 38 29836440 ? Height bmse000017 3 39 24060718 ? Height bmse000017 3 40 33019808 ? Height bmse000017 3 41 21978900 ? Height bmse000017 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.414 ? bmse000017 3 2 1 5.406 ? bmse000017 3 3 1 5.226 ? bmse000017 3 4 1 5.219 ? bmse000017 3 5 1 4.656 ? bmse000017 3 6 1 4.640 ? bmse000017 3 7 1 3.979 ? bmse000017 3 8 1 3.961 ? bmse000017 3 9 1 3.942 ? bmse000017 3 10 1 3.916 ? bmse000017 3 11 1 3.891 ? bmse000017 3 12 1 3.857 ? bmse000017 3 13 1 3.832 ? bmse000017 3 14 1 3.817 ? bmse000017 3 15 1 3.808 ? bmse000017 3 16 1 3.792 ? bmse000017 3 17 1 3.777 ? bmse000017 3 18 1 3.765 ? bmse000017 3 19 1 3.751 ? bmse000017 3 20 1 3.744 ? bmse000017 3 21 1 3.724 ? bmse000017 3 22 1 3.720 ? bmse000017 3 23 1 3.709 ? bmse000017 3 24 1 3.694 ? bmse000017 3 25 1 3.690 ? bmse000017 3 26 1 3.675 ? bmse000017 3 27 1 3.657 ? bmse000017 3 28 1 3.640 ? bmse000017 3 29 1 3.622 ? bmse000017 3 30 1 3.602 ? bmse000017 3 31 1 3.587 ? bmse000017 3 32 1 3.579 ? bmse000017 3 33 1 3.566 ? bmse000017 3 34 1 3.559 ? bmse000017 3 35 1 3.546 ? bmse000017 3 36 1 3.431 ? bmse000017 3 37 1 3.412 ? bmse000017 3 38 1 3.393 ? bmse000017 3 39 1 3.283 ? bmse000017 3 40 1 3.266 ? bmse000017 3 41 1 3.248 ? bmse000017 3 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 ? ? bmse000017 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 ? ? bmse000017 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000017 4 2 ? ? bmse000017 4 3 ? ? bmse000017 4 4 ? ? bmse000017 4 5 ? ? bmse000017 4 6 ? ? bmse000017 4 7 ? ? bmse000017 4 8 ? ? bmse000017 4 9 ? ? bmse000017 4 10 ? ? bmse000017 4 11 ? ? bmse000017 4 12 ? ? bmse000017 4 13 ? ? bmse000017 4 14 ? ? bmse000017 4 15 ? ? bmse000017 4 16 ? ? bmse000017 4 17 ? ? bmse000017 4 18 ? ? bmse000017 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.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 1 102.28 ? ? ? d bmse000017 4 2 1 98.49 ? ? ? ? bmse000017 4 3 1 94.61 ? ? ? ? bmse000017 4 4 1 79.49 ? ? ? ? bmse000017 4 5 1 79.29 ? ? ? ? bmse000017 4 6 1 78.96 ? ? ? ? bmse000017 4 7 1 77.28 ? ? ? ? bmse000017 4 8 1 76.73 ? ? ? ? bmse000017 4 9 1 75.98 ? ? ? ? bmse000017 4 10 1 75.56 ? ? ? d bmse000017 4 11 1 75.4 ? ? ? d bmse000017 4 12 1 74.42 ? ? ? d bmse000017 4 13 1 74.01 ? ? ? ? bmse000017 4 14 1 72.66 ? ? ? ? bmse000017 4 15 1 72.03 ? ? ? d bmse000017 4 16 1 63.45 ? ? ? t bmse000017 4 17 1 63.3 ? ? ? t bmse000017 4 18 1 63.17 ? ? ? t bmse000017 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 ? ? 102.28 ? ? ? 1 1 1 1 C7 ? bmse000017 4 2 1 ? ? 98.49 ? ? ? 1 1 1 1 C10 ? bmse000017 4 3 1 ? ? 94.61 ? ? ? 1 1 1 1 C10 ? bmse000017 4 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C1 ? bmse000017 4 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C13 ? bmse000017 4 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C16 ? bmse000017 4 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C17 ? bmse000017 4 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C19 ? bmse000017 4 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C2 ? bmse000017 4 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C4 ? bmse000017 4 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C8 ? bmse000017 4 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C1 ? bmse000017 4 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C13 ? bmse000017 4 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C16 ? bmse000017 4 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C17 ? bmse000017 4 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C19 ? bmse000017 4 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C2 ? bmse000017 4 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C4 ? bmse000017 4 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C8 ? bmse000017 4 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C1 ? bmse000017 4 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C13 ? bmse000017 4 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C16 ? bmse000017 4 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C17 ? bmse000017 4 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C19 ? bmse000017 4 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C2 ? bmse000017 4 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C4 ? bmse000017 4 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C8 ? bmse000017 4 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C1 ? bmse000017 4 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C13 ? bmse000017 4 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C16 ? bmse000017 4 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C17 ? bmse000017 4 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C19 ? bmse000017 4 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C2 ? bmse000017 4 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C4 ? bmse000017 4 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C8 ? bmse000017 4 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C1 ? bmse000017 4 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C13 ? bmse000017 4 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C16 ? bmse000017 4 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C17 ? bmse000017 4 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C19 ? bmse000017 4 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C2 ? bmse000017 4 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C4 ? bmse000017 4 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C8 ? bmse000017 4 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C1 ? bmse000017 4 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C13 ? bmse000017 4 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C16 ? bmse000017 4 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C17 ? bmse000017 4 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C19 ? bmse000017 4 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C2 ? bmse000017 4 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C4 ? bmse000017 4 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C8 ? bmse000017 4 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C1 ? bmse000017 4 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C13 ? bmse000017 4 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C16 ? bmse000017 4 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C17 ? bmse000017 4 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C19 ? bmse000017 4 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C2 ? bmse000017 4 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C4 ? bmse000017 4 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C8 ? bmse000017 4 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C1 ? bmse000017 4 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C13 ? bmse000017 4 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C16 ? bmse000017 4 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C17 ? bmse000017 4 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C19 ? bmse000017 4 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C2 ? bmse000017 4 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C4 ? bmse000017 4 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C8 ? bmse000017 4 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C1 ? bmse000017 4 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C13 ? bmse000017 4 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C16 ? bmse000017 4 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C17 ? bmse000017 4 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C19 ? bmse000017 4 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C2 ? bmse000017 4 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C4 ? bmse000017 4 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C8 ? bmse000017 4 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C1 ? bmse000017 4 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C13 ? bmse000017 4 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C16 ? bmse000017 4 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C17 ? bmse000017 4 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C19 ? bmse000017 4 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C2 ? bmse000017 4 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C4 ? bmse000017 4 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C8 ? bmse000017 4 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C1 ? bmse000017 4 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C13 ? bmse000017 4 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C16 ? bmse000017 4 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C17 ? bmse000017 4 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C19 ? bmse000017 4 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C2 ? bmse000017 4 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C4 ? bmse000017 4 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C8 ? bmse000017 4 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C1 ? bmse000017 4 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C13 ? bmse000017 4 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C16 ? bmse000017 4 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C17 ? bmse000017 4 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C19 ? bmse000017 4 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C2 ? bmse000017 4 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C4 ? bmse000017 4 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C8 ? bmse000017 4 16 1 ? ? 63.45 ? ? ? 1 1 1 1 C20 ? bmse000017 4 16 1 ? ? 63.45 ? ? ? 1 1 1 1 C6 ? bmse000017 4 17 1 ? ? 63.3 ? ? ? 1 1 1 1 C20 ? bmse000017 4 17 1 ? ? 63.3 ? ? ? 1 1 1 1 C6 ? bmse000017 4 18 1 ? ? 63.17 ? ? ? 1 1 1 1 C20 ? bmse000017 4 18 1 ? ? 63.17 ? ? ? 1 1 1 1 C6 ? bmse000017 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 ? ? bmse000017 4 2 ? ? bmse000017 4 3 ? ? bmse000017 4 4 ? ? bmse000017 4 5 ? ? bmse000017 4 6 ? ? bmse000017 4 7 ? ? bmse000017 4 8 ? ? bmse000017 4 9 ? ? bmse000017 4 10 ? ? bmse000017 4 11 ? ? bmse000017 4 12 ? ? bmse000017 4 13 ? ? bmse000017 4 14 ? ? bmse000017 4 15 ? ? bmse000017 4 16 ? ? bmse000017 4 17 ? ? bmse000017 4 18 ? ? bmse000017 4 19 ? ? bmse000017 4 20 ? ? bmse000017 4 21 ? ? bmse000017 4 22 ? ? bmse000017 4 23 ? ? bmse000017 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 75192424 ? Height bmse000017 4 2 113260312 ? Height bmse000017 4 3 127642816 ? Height bmse000017 4 4 64555368 ? Height bmse000017 4 5 75851368 ? Height bmse000017 4 6 123897864 ? Height bmse000017 4 7 127058160 ? Height bmse000017 4 8 126232112 ? Height bmse000017 4 9 95705912 ? Height bmse000017 4 10 78091120 ? Height bmse000017 4 11 81280448 ? Height bmse000017 4 12 107974464 ? Height bmse000017 4 13 121498960 ? Height bmse000017 4 14 67063680 ? Height bmse000017 4 15 73661240 ? Height bmse000017 4 16 114270248 ? Height bmse000017 4 17 76816976 ? Height bmse000017 4 18 80557216 ? Height bmse000017 4 19 75885512 ? Height bmse000017 4 20 98618816 ? Height bmse000017 4 21 83396912 ? Height bmse000017 4 22 56510692 ? Height bmse000017 4 23 141580160 ? Height bmse000017 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 102.339 ? bmse000017 4 2 1 102.255 ? bmse000017 4 3 1 98.511 ? bmse000017 4 4 1 94.633 ? bmse000017 4 5 1 79.509 ? bmse000017 4 6 1 79.308 ? bmse000017 4 7 1 78.976 ? bmse000017 4 8 1 77.301 ? bmse000017 4 9 1 76.738 ? bmse000017 4 10 1 75.997 ? bmse000017 4 11 1 75.594 ? bmse000017 4 12 1 75.561 ? bmse000017 4 13 1 75.429 ? bmse000017 4 14 1 75.394 ? bmse000017 4 15 1 74.490 ? bmse000017 4 16 1 74.396 ? bmse000017 4 17 1 74.035 ? bmse000017 4 18 1 72.682 ? bmse000017 4 19 1 72.059 ? bmse000017 4 20 1 72.041 ? bmse000017 4 21 1 63.465 ? bmse000017 4 22 1 63.317 ? bmse000017 4 23 1 63.184 ? bmse000017 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 ? ? bmse000017 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 ? ? bmse000017 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000017 5 2 ? ? bmse000017 5 3 ? ? bmse000017 5 4 ? ? bmse000017 5 5 ? ? bmse000017 5 6 ? ? bmse000017 5 7 ? ? bmse000017 5 8 ? ? bmse000017 5 9 ? ? bmse000017 5 10 ? ? bmse000017 5 11 ? ? bmse000017 5 12 ? ? bmse000017 5 13 ? ? bmse000017 5 14 ? ? bmse000017 5 15 ? ? bmse000017 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.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 1 102.27 ? ? ? d bmse000017 5 2 1 98.49 ? ? ? ? bmse000017 5 3 1 94.61 ? ? ? ? bmse000017 5 4 1 79.48 ? ? ? ? bmse000017 5 5 1 79.28 ? ? ? ? bmse000017 5 6 1 78.95 ? ? ? ? bmse000017 5 7 1 77.28 ? ? ? ? bmse000017 5 8 1 76.72 ? ? ? ? bmse000017 5 9 1 75.97 ? ? ? ? bmse000017 5 10 1 75.56 ? ? ? d bmse000017 5 11 1 75.39 ? ? ? d bmse000017 5 12 1 74.42 ? ? ? d bmse000017 5 13 1 74.01 ? ? ? ? bmse000017 5 14 1 72.66 ? ? ? ? bmse000017 5 15 1 72.03 ? ? ? d bmse000017 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 ? ? 102.27 ? ? ? 1 1 1 1 C7 ? bmse000017 5 2 1 ? ? 98.49 ? ? ? 1 1 1 1 C10 ? bmse000017 5 3 1 ? ? 94.61 ? ? ? 1 1 1 1 C10 ? bmse000017 5 4 1 ? ? 79.48 ? ? ? 1 1 1 1 C1 ? bmse000017 5 4 1 ? ? 79.48 ? ? ? 1 1 1 1 C13 ? bmse000017 5 4 1 ? ? 79.48 ? ? ? 1 1 1 1 C16 ? bmse000017 5 4 1 ? ? 79.48 ? ? ? 1 1 1 1 C17 ? bmse000017 5 4 1 ? ? 79.48 ? ? ? 1 1 1 1 C19 ? bmse000017 5 4 1 ? ? 79.48 ? ? ? 1 1 1 1 C2 ? bmse000017 5 4 1 ? ? 79.48 ? ? ? 1 1 1 1 C4 ? bmse000017 5 4 1 ? ? 79.48 ? ? ? 1 1 1 1 C8 ? bmse000017 5 5 1 ? ? 79.28 ? ? ? 1 1 1 1 C1 ? bmse000017 5 5 1 ? ? 79.28 ? ? ? 1 1 1 1 C13 ? bmse000017 5 5 1 ? ? 79.28 ? ? ? 1 1 1 1 C16 ? bmse000017 5 5 1 ? ? 79.28 ? ? ? 1 1 1 1 C17 ? bmse000017 5 5 1 ? ? 79.28 ? ? ? 1 1 1 1 C19 ? bmse000017 5 5 1 ? ? 79.28 ? ? ? 1 1 1 1 C2 ? bmse000017 5 5 1 ? ? 79.28 ? ? ? 1 1 1 1 C4 ? bmse000017 5 5 1 ? ? 79.28 ? ? ? 1 1 1 1 C8 ? bmse000017 5 6 1 ? ? 78.95 ? ? ? 1 1 1 1 C1 ? bmse000017 5 6 1 ? ? 78.95 ? ? ? 1 1 1 1 C13 ? bmse000017 5 6 1 ? ? 78.95 ? ? ? 1 1 1 1 C16 ? bmse000017 5 6 1 ? ? 78.95 ? ? ? 1 1 1 1 C17 ? bmse000017 5 6 1 ? ? 78.95 ? ? ? 1 1 1 1 C19 ? bmse000017 5 6 1 ? ? 78.95 ? ? ? 1 1 1 1 C2 ? bmse000017 5 6 1 ? ? 78.95 ? ? ? 1 1 1 1 C4 ? bmse000017 5 6 1 ? ? 78.95 ? ? ? 1 1 1 1 C8 ? bmse000017 5 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C1 ? bmse000017 5 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C13 ? bmse000017 5 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C16 ? bmse000017 5 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C17 ? bmse000017 5 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C19 ? bmse000017 5 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C2 ? bmse000017 5 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C4 ? bmse000017 5 7 1 ? ? 77.28 ? ? ? 1 1 1 1 C8 ? bmse000017 5 8 1 ? ? 76.72 ? ? ? 1 1 1 1 C1 ? bmse000017 5 8 1 ? ? 76.72 ? ? ? 1 1 1 1 C13 ? bmse000017 5 8 1 ? ? 76.72 ? ? ? 1 1 1 1 C16 ? bmse000017 5 8 1 ? ? 76.72 ? ? ? 1 1 1 1 C17 ? bmse000017 5 8 1 ? ? 76.72 ? ? ? 1 1 1 1 C19 ? bmse000017 5 8 1 ? ? 76.72 ? ? ? 1 1 1 1 C2 ? bmse000017 5 8 1 ? ? 76.72 ? ? ? 1 1 1 1 C4 ? bmse000017 5 8 1 ? ? 76.72 ? ? ? 1 1 1 1 C8 ? bmse000017 5 9 1 ? ? 75.97 ? ? ? 1 1 1 1 C1 ? bmse000017 5 9 1 ? ? 75.97 ? ? ? 1 1 1 1 C13 ? bmse000017 5 9 1 ? ? 75.97 ? ? ? 1 1 1 1 C16 ? bmse000017 5 9 1 ? ? 75.97 ? ? ? 1 1 1 1 C17 ? bmse000017 5 9 1 ? ? 75.97 ? ? ? 1 1 1 1 C19 ? bmse000017 5 9 1 ? ? 75.97 ? ? ? 1 1 1 1 C2 ? bmse000017 5 9 1 ? ? 75.97 ? ? ? 1 1 1 1 C4 ? bmse000017 5 9 1 ? ? 75.97 ? ? ? 1 1 1 1 C8 ? bmse000017 5 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C1 ? bmse000017 5 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C13 ? bmse000017 5 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C16 ? bmse000017 5 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C17 ? bmse000017 5 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C19 ? bmse000017 5 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C2 ? bmse000017 5 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C4 ? bmse000017 5 10 1 ? ? 75.56 ? ? ? 1 1 1 1 C8 ? bmse000017 5 11 1 ? ? 75.39 ? ? ? 1 1 1 1 C1 ? bmse000017 5 11 1 ? ? 75.39 ? ? ? 1 1 1 1 C13 ? bmse000017 5 11 1 ? ? 75.39 ? ? ? 1 1 1 1 C16 ? bmse000017 5 11 1 ? ? 75.39 ? ? ? 1 1 1 1 C17 ? bmse000017 5 11 1 ? ? 75.39 ? ? ? 1 1 1 1 C19 ? bmse000017 5 11 1 ? ? 75.39 ? ? ? 1 1 1 1 C2 ? bmse000017 5 11 1 ? ? 75.39 ? ? ? 1 1 1 1 C4 ? bmse000017 5 11 1 ? ? 75.39 ? ? ? 1 1 1 1 C8 ? bmse000017 5 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C1 ? bmse000017 5 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C13 ? bmse000017 5 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C16 ? bmse000017 5 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C17 ? bmse000017 5 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C19 ? bmse000017 5 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C2 ? bmse000017 5 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C4 ? bmse000017 5 12 1 ? ? 74.42 ? ? ? 1 1 1 1 C8 ? bmse000017 5 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C1 ? bmse000017 5 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C13 ? bmse000017 5 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C16 ? bmse000017 5 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C17 ? bmse000017 5 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C19 ? bmse000017 5 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C2 ? bmse000017 5 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C4 ? bmse000017 5 13 1 ? ? 74.01 ? ? ? 1 1 1 1 C8 ? bmse000017 5 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C1 ? bmse000017 5 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C13 ? bmse000017 5 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C16 ? bmse000017 5 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C17 ? bmse000017 5 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C19 ? bmse000017 5 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C2 ? bmse000017 5 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C4 ? bmse000017 5 14 1 ? ? 72.66 ? ? ? 1 1 1 1 C8 ? bmse000017 5 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C1 ? bmse000017 5 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C13 ? bmse000017 5 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C16 ? bmse000017 5 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C17 ? bmse000017 5 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C19 ? bmse000017 5 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C2 ? bmse000017 5 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C4 ? bmse000017 5 15 1 ? ? 72.03 ? ? ? 1 1 1 1 C8 ? bmse000017 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 ? ? bmse000017 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 ? ? bmse000017 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000017 6 2 ? ? bmse000017 6 3 ? ? bmse000017 6 4 ? ? bmse000017 6 5 ? ? bmse000017 6 6 ? ? bmse000017 6 7 ? ? bmse000017 6 8 ? ? bmse000017 6 9 ? ? bmse000017 6 10 ? ? bmse000017 6 11 ? ? bmse000017 6 12 ? ? bmse000017 6 13 ? ? bmse000017 6 14 ? ? bmse000017 6 15 ? ? bmse000017 6 16 ? ? bmse000017 6 17 ? ? bmse000017 6 18 ? ? bmse000017 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.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 1 102.28 ? ? ? d bmse000017 6 2 1 98.5 ? ? ? ? bmse000017 6 3 1 94.62 ? ? ? ? bmse000017 6 4 1 79.49 ? ? ? ? bmse000017 6 5 1 79.29 ? ? ? ? bmse000017 6 6 1 78.96 ? ? ? ? bmse000017 6 7 1 77.29 ? ? ? ? bmse000017 6 8 1 76.73 ? ? ? ? bmse000017 6 9 1 75.98 ? ? ? ? bmse000017 6 10 1 75.57 ? ? ? d bmse000017 6 11 1 75.4 ? ? ? d bmse000017 6 12 1 74.43 ? ? ? d bmse000017 6 13 1 74.02 ? ? ? ? bmse000017 6 14 1 72.67 ? ? ? ? bmse000017 6 15 1 72.04 ? ? ? d bmse000017 6 16 1 63.45 ? ? ? ? bmse000017 6 17 1 63.3 ? ? ? ? bmse000017 6 18 1 63.17 ? ? ? ? bmse000017 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 ? ? 102.28 ? ? ? 1 1 1 1 C7 ? bmse000017 6 2 1 ? ? 98.5 ? ? ? 1 1 1 1 C10 ? bmse000017 6 3 1 ? ? 94.62 ? ? ? 1 1 1 1 C10 ? bmse000017 6 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C1 ? bmse000017 6 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C13 ? bmse000017 6 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C16 ? bmse000017 6 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C17 ? bmse000017 6 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C19 ? bmse000017 6 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C2 ? bmse000017 6 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C4 ? bmse000017 6 4 1 ? ? 79.49 ? ? ? 1 1 1 1 C8 ? bmse000017 6 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C1 ? bmse000017 6 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C13 ? bmse000017 6 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C16 ? bmse000017 6 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C17 ? bmse000017 6 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C19 ? bmse000017 6 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C2 ? bmse000017 6 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C4 ? bmse000017 6 5 1 ? ? 79.29 ? ? ? 1 1 1 1 C8 ? bmse000017 6 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C1 ? bmse000017 6 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C13 ? bmse000017 6 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C16 ? bmse000017 6 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C17 ? bmse000017 6 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C19 ? bmse000017 6 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C2 ? bmse000017 6 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C4 ? bmse000017 6 6 1 ? ? 78.96 ? ? ? 1 1 1 1 C8 ? bmse000017 6 7 1 ? ? 77.29 ? ? ? 1 1 1 1 C1 ? bmse000017 6 7 1 ? ? 77.29 ? ? ? 1 1 1 1 C13 ? bmse000017 6 7 1 ? ? 77.29 ? ? ? 1 1 1 1 C16 ? bmse000017 6 7 1 ? ? 77.29 ? ? ? 1 1 1 1 C17 ? bmse000017 6 7 1 ? ? 77.29 ? ? ? 1 1 1 1 C19 ? bmse000017 6 7 1 ? ? 77.29 ? ? ? 1 1 1 1 C2 ? bmse000017 6 7 1 ? ? 77.29 ? ? ? 1 1 1 1 C4 ? bmse000017 6 7 1 ? ? 77.29 ? ? ? 1 1 1 1 C8 ? bmse000017 6 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C1 ? bmse000017 6 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C13 ? bmse000017 6 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C16 ? bmse000017 6 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C17 ? bmse000017 6 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C19 ? bmse000017 6 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C2 ? bmse000017 6 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C4 ? bmse000017 6 8 1 ? ? 76.73 ? ? ? 1 1 1 1 C8 ? bmse000017 6 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C1 ? bmse000017 6 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C13 ? bmse000017 6 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C16 ? bmse000017 6 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C17 ? bmse000017 6 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C19 ? bmse000017 6 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C2 ? bmse000017 6 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C4 ? bmse000017 6 9 1 ? ? 75.98 ? ? ? 1 1 1 1 C8 ? bmse000017 6 10 1 ? ? 75.57 ? ? ? 1 1 1 1 C1 ? bmse000017 6 10 1 ? ? 75.57 ? ? ? 1 1 1 1 C13 ? bmse000017 6 10 1 ? ? 75.57 ? ? ? 1 1 1 1 C16 ? bmse000017 6 10 1 ? ? 75.57 ? ? ? 1 1 1 1 C17 ? bmse000017 6 10 1 ? ? 75.57 ? ? ? 1 1 1 1 C19 ? bmse000017 6 10 1 ? ? 75.57 ? ? ? 1 1 1 1 C2 ? bmse000017 6 10 1 ? ? 75.57 ? ? ? 1 1 1 1 C4 ? bmse000017 6 10 1 ? ? 75.57 ? ? ? 1 1 1 1 C8 ? bmse000017 6 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C1 ? bmse000017 6 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C13 ? bmse000017 6 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C16 ? bmse000017 6 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C17 ? bmse000017 6 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C19 ? bmse000017 6 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C2 ? bmse000017 6 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C4 ? bmse000017 6 11 1 ? ? 75.4 ? ? ? 1 1 1 1 C8 ? bmse000017 6 12 1 ? ? 74.43 ? ? ? 1 1 1 1 C1 ? bmse000017 6 12 1 ? ? 74.43 ? ? ? 1 1 1 1 C13 ? bmse000017 6 12 1 ? ? 74.43 ? ? ? 1 1 1 1 C16 ? bmse000017 6 12 1 ? ? 74.43 ? ? ? 1 1 1 1 C17 ? bmse000017 6 12 1 ? ? 74.43 ? ? ? 1 1 1 1 C19 ? bmse000017 6 12 1 ? ? 74.43 ? ? ? 1 1 1 1 C2 ? bmse000017 6 12 1 ? ? 74.43 ? ? ? 1 1 1 1 C4 ? bmse000017 6 12 1 ? ? 74.43 ? ? ? 1 1 1 1 C8 ? bmse000017 6 13 1 ? ? 74.02 ? ? ? 1 1 1 1 C1 ? bmse000017 6 13 1 ? ? 74.02 ? ? ? 1 1 1 1 C13 ? bmse000017 6 13 1 ? ? 74.02 ? ? ? 1 1 1 1 C16 ? bmse000017 6 13 1 ? ? 74.02 ? ? ? 1 1 1 1 C17 ? bmse000017 6 13 1 ? ? 74.02 ? ? ? 1 1 1 1 C19 ? bmse000017 6 13 1 ? ? 74.02 ? ? ? 1 1 1 1 C2 ? bmse000017 6 13 1 ? ? 74.02 ? ? ? 1 1 1 1 C4 ? bmse000017 6 13 1 ? ? 74.02 ? ? ? 1 1 1 1 C8 ? bmse000017 6 14 1 ? ? 72.67 ? ? ? 1 1 1 1 C1 ? bmse000017 6 14 1 ? ? 72.67 ? ? ? 1 1 1 1 C13 ? bmse000017 6 14 1 ? ? 72.67 ? ? ? 1 1 1 1 C16 ? bmse000017 6 14 1 ? ? 72.67 ? ? ? 1 1 1 1 C17 ? bmse000017 6 14 1 ? ? 72.67 ? ? ? 1 1 1 1 C19 ? bmse000017 6 14 1 ? ? 72.67 ? ? ? 1 1 1 1 C2 ? bmse000017 6 14 1 ? ? 72.67 ? ? ? 1 1 1 1 C4 ? bmse000017 6 14 1 ? ? 72.67 ? ? ? 1 1 1 1 C8 ? bmse000017 6 15 1 ? ? 72.04 ? ? ? 1 1 1 1 C1 ? bmse000017 6 15 1 ? ? 72.04 ? ? ? 1 1 1 1 C13 ? bmse000017 6 15 1 ? ? 72.04 ? ? ? 1 1 1 1 C16 ? bmse000017 6 15 1 ? ? 72.04 ? ? ? 1 1 1 1 C17 ? bmse000017 6 15 1 ? ? 72.04 ? ? ? 1 1 1 1 C19 ? bmse000017 6 15 1 ? ? 72.04 ? ? ? 1 1 1 1 C2 ? bmse000017 6 15 1 ? ? 72.04 ? ? ? 1 1 1 1 C4 ? bmse000017 6 15 1 ? ? 72.04 ? ? ? 1 1 1 1 C8 ? bmse000017 6 16 1 ? ? 63.45 ? ? ? 1 1 1 1 C20 ? bmse000017 6 16 1 ? ? 63.45 ? ? ? 1 1 1 1 C6 ? bmse000017 6 17 1 ? ? 63.3 ? ? ? 1 1 1 1 C20 ? bmse000017 6 17 1 ? ? 63.3 ? ? ? 1 1 1 1 C6 ? bmse000017 6 18 1 ? ? 63.17 ? ? ? 1 1 1 1 C20 ? bmse000017 6 18 1 ? ? 63.17 ? ? ? 1 1 1 1 C6 ? bmse000017 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000017 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _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 ? ? bmse000017 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000017 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000017 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000017 7 2 ? ? bmse000017 7 3 ? ? bmse000017 7 4 ? ? bmse000017 7 5 ? ? bmse000017 7 6 ? ? bmse000017 7 7 ? ? bmse000017 7 8 ? ? bmse000017 7 9 ? ? bmse000017 7 10 ? ? bmse000017 7 11 ? ? bmse000017 7 12 ? ? bmse000017 7 13 ? ? bmse000017 7 14 ? ? bmse000017 7 15 ? ? bmse000017 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.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 5.41 ? ? ? 1JCH bmse000017 7 1 2 102.29 ? ? ? 1JCH bmse000017 7 2 1 4.65 ? ? ? 1JCH bmse000017 7 2 2 98.46 ? ? ? 1JCH bmse000017 7 3 1 5.22 ? ? ? 1JCH bmse000017 7 3 2 94.62 ? ? ? 1JCH bmse000017 7 4 1 3.76 ? ? ? 1JCH bmse000017 7 4 2 78.96 ? ? ? 1JCH bmse000017 7 5 1 3.64 ? ? ? 1JCH bmse000017 7 5 2 79.37 ? ? ? 1JCH bmse000017 7 6 1 3.27 ? ? ? 1JCH bmse000017 7 6 2 76.73 ? ? ? 1JCH bmse000017 7 7 1 3.6 ? ? ? 1JCH bmse000017 7 7 2 77.25 ? ? ? 1JCH bmse000017 7 8 1 3.96 ? ? ? 1JCH bmse000017 7 8 2 76.01 ? ? ? 1JCH bmse000017 7 9 1 3.7 ? ? ? 1JCH bmse000017 7 9 2 75.44 ? ? ? 1JCH bmse000017 7 10 1 3.57 ? ? ? 1JCH bmse000017 7 10 2 74.3 ? ? ? 1JCH bmse000017 7 11 1 3.93 ? ? ? 1JCH bmse000017 7 11 2 72.64 ? ? ? 1JCH bmse000017 7 12 1 3.41 ? ? ? 1JCH bmse000017 7 12 2 72.07 ? ? ? 1JCH bmse000017 7 13 1 3.9 ? ? ? 1JCH bmse000017 7 13 ? 63.42 ? ? ? 1JCH bmse000017 7 14 1 3.84 ? ? ? 1JCH bmse000017 7 14 ? 63.31 ? ? ? 1JCH bmse000017 7 15 1 3.76 ? ? ? 1JCH bmse000017 7 15 ? 63.31 ? ? ? 1JCH bmse000017 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.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 ? ? 5.41 ? ? ? 1 1 1 1 H29 ? bmse000017 7 1 2 ? ? 102.29 ? ? ? 1 1 1 1 C7 ? bmse000017 7 2 1 ? ? 4.65 ? ? ? 1 1 1 1 H32 ? bmse000017 7 2 2 ? ? 98.46 ? ? ? 1 1 1 1 C10 ? bmse000017 7 3 1 ? ? 5.22 ? ? ? 1 1 1 1 H32 ? bmse000017 7 3 2 ? ? 94.62 ? ? ? 1 1 1 1 C10 ? bmse000017 7 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H24 ? bmse000017 7 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H25 ? bmse000017 7 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H26 ? bmse000017 7 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H30 ? bmse000017 7 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H34 ? bmse000017 7 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H37 ? bmse000017 7 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H38 ? bmse000017 7 4 1 ? ? 3.76 ? ? ? 1 1 1 1 H40 ? bmse000017 7 4 2 ? ? 78.96 ? ? ? 1 1 1 1 C1 ? bmse000017 7 4 2 ? ? 78.96 ? ? ? 1 1 1 1 C13 ? bmse000017 7 4 2 ? ? 78.96 ? ? ? 1 1 1 1 C16 ? bmse000017 7 4 2 ? ? 78.96 ? ? ? 1 1 1 1 C17 ? bmse000017 7 4 2 ? ? 78.96 ? ? ? 1 1 1 1 C19 ? bmse000017 7 4 2 ? ? 78.96 ? ? ? 1 1 1 1 C2 ? bmse000017 7 4 2 ? ? 78.96 ? ? ? 1 1 1 1 C4 ? bmse000017 7 4 2 ? ? 78.96 ? ? ? 1 1 1 1 C8 ? bmse000017 7 5 1 ? ? 3.64 ? ? ? 1 1 1 1 H24 ? bmse000017 7 5 1 ? ? 3.64 ? ? ? 1 1 1 1 H25 ? bmse000017 7 5 1 ? ? 3.64 ? ? ? 1 1 1 1 H26 ? bmse000017 7 5 1 ? ? 3.64 ? ? ? 1 1 1 1 H30 ? bmse000017 7 5 1 ? ? 3.64 ? ? ? 1 1 1 1 H34 ? bmse000017 7 5 1 ? ? 3.64 ? ? ? 1 1 1 1 H37 ? bmse000017 7 5 1 ? ? 3.64 ? ? ? 1 1 1 1 H38 ? bmse000017 7 5 1 ? ? 3.64 ? ? ? 1 1 1 1 H40 ? bmse000017 7 5 2 ? ? 79.37 ? ? ? 1 1 1 1 C1 ? bmse000017 7 5 2 ? ? 79.37 ? ? ? 1 1 1 1 C13 ? bmse000017 7 5 2 ? ? 79.37 ? ? ? 1 1 1 1 C16 ? bmse000017 7 5 2 ? ? 79.37 ? ? ? 1 1 1 1 C17 ? bmse000017 7 5 2 ? ? 79.37 ? ? ? 1 1 1 1 C19 ? bmse000017 7 5 2 ? ? 79.37 ? ? ? 1 1 1 1 C2 ? bmse000017 7 5 2 ? ? 79.37 ? ? ? 1 1 1 1 C4 ? bmse000017 7 5 2 ? ? 79.37 ? ? ? 1 1 1 1 C8 ? bmse000017 7 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H24 ? bmse000017 7 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H25 ? bmse000017 7 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H26 ? bmse000017 7 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H30 ? bmse000017 7 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H34 ? bmse000017 7 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H37 ? bmse000017 7 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H38 ? bmse000017 7 6 1 ? ? 3.27 ? ? ? 1 1 1 1 H40 ? bmse000017 7 6 2 ? ? 76.73 ? ? ? 1 1 1 1 C1 ? bmse000017 7 6 2 ? ? 76.73 ? ? ? 1 1 1 1 C13 ? bmse000017 7 6 2 ? ? 76.73 ? ? ? 1 1 1 1 C16 ? bmse000017 7 6 2 ? ? 76.73 ? ? ? 1 1 1 1 C17 ? bmse000017 7 6 2 ? ? 76.73 ? ? ? 1 1 1 1 C19 ? bmse000017 7 6 2 ? ? 76.73 ? ? ? 1 1 1 1 C2 ? bmse000017 7 6 2 ? ? 76.73 ? ? ? 1 1 1 1 C4 ? bmse000017 7 6 2 ? ? 76.73 ? ? ? 1 1 1 1 C8 ? bmse000017 7 7 1 ? ? 3.6 ? ? ? 1 1 1 1 H24 ? bmse000017 7 7 1 ? ? 3.6 ? ? ? 1 1 1 1 H25 ? bmse000017 7 7 1 ? ? 3.6 ? ? ? 1 1 1 1 H26 ? bmse000017 7 7 1 ? ? 3.6 ? ? ? 1 1 1 1 H30 ? bmse000017 7 7 1 ? ? 3.6 ? ? ? 1 1 1 1 H34 ? bmse000017 7 7 1 ? ? 3.6 ? ? ? 1 1 1 1 H37 ? bmse000017 7 7 1 ? ? 3.6 ? ? ? 1 1 1 1 H38 ? bmse000017 7 7 1 ? ? 3.6 ? ? ? 1 1 1 1 H40 ? bmse000017 7 7 2 ? ? 77.25 ? ? ? 1 1 1 1 C1 ? bmse000017 7 7 2 ? ? 77.25 ? ? ? 1 1 1 1 C13 ? bmse000017 7 7 2 ? ? 77.25 ? ? ? 1 1 1 1 C16 ? bmse000017 7 7 2 ? ? 77.25 ? ? ? 1 1 1 1 C17 ? bmse000017 7 7 2 ? ? 77.25 ? ? ? 1 1 1 1 C19 ? bmse000017 7 7 2 ? ? 77.25 ? ? ? 1 1 1 1 C2 ? bmse000017 7 7 2 ? ? 77.25 ? ? ? 1 1 1 1 C4 ? bmse000017 7 7 2 ? ? 77.25 ? ? ? 1 1 1 1 C8 ? bmse000017 7 8 1 ? ? 3.96 ? ? ? 1 1 1 1 H24 ? bmse000017 7 8 1 ? ? 3.96 ? ? ? 1 1 1 1 H25 ? bmse000017 7 8 1 ? ? 3.96 ? ? ? 1 1 1 1 H26 ? bmse000017 7 8 1 ? ? 3.96 ? ? ? 1 1 1 1 H30 ? bmse000017 7 8 1 ? ? 3.96 ? ? ? 1 1 1 1 H34 ? bmse000017 7 8 1 ? ? 3.96 ? ? ? 1 1 1 1 H37 ? bmse000017 7 8 1 ? ? 3.96 ? ? ? 1 1 1 1 H38 ? bmse000017 7 8 1 ? ? 3.96 ? ? ? 1 1 1 1 H40 ? bmse000017 7 8 2 ? ? 76.01 ? ? ? 1 1 1 1 C1 ? bmse000017 7 8 2 ? ? 76.01 ? ? ? 1 1 1 1 C13 ? bmse000017 7 8 2 ? ? 76.01 ? ? ? 1 1 1 1 C16 ? bmse000017 7 8 2 ? ? 76.01 ? ? ? 1 1 1 1 C17 ? bmse000017 7 8 2 ? ? 76.01 ? ? ? 1 1 1 1 C19 ? bmse000017 7 8 2 ? ? 76.01 ? ? ? 1 1 1 1 C2 ? bmse000017 7 8 2 ? ? 76.01 ? ? ? 1 1 1 1 C4 ? bmse000017 7 8 2 ? ? 76.01 ? ? ? 1 1 1 1 C8 ? bmse000017 7 9 1 ? ? 3.7 ? ? ? 1 1 1 1 H24 ? bmse000017 7 9 1 ? ? 3.7 ? ? ? 1 1 1 1 H25 ? bmse000017 7 9 1 ? ? 3.7 ? ? ? 1 1 1 1 H26 ? bmse000017 7 9 1 ? ? 3.7 ? ? ? 1 1 1 1 H30 ? bmse000017 7 9 1 ? ? 3.7 ? ? ? 1 1 1 1 H34 ? bmse000017 7 9 1 ? ? 3.7 ? ? ? 1 1 1 1 H37 ? bmse000017 7 9 1 ? ? 3.7 ? ? ? 1 1 1 1 H38 ? bmse000017 7 9 1 ? ? 3.7 ? ? ? 1 1 1 1 H40 ? bmse000017 7 9 2 ? ? 75.44 ? ? ? 1 1 1 1 C1 ? bmse000017 7 9 2 ? ? 75.44 ? ? ? 1 1 1 1 C13 ? bmse000017 7 9 2 ? ? 75.44 ? ? ? 1 1 1 1 C16 ? bmse000017 7 9 2 ? ? 75.44 ? ? ? 1 1 1 1 C17 ? bmse000017 7 9 2 ? ? 75.44 ? ? ? 1 1 1 1 C19 ? bmse000017 7 9 2 ? ? 75.44 ? ? ? 1 1 1 1 C2 ? bmse000017 7 9 2 ? ? 75.44 ? ? ? 1 1 1 1 C4 ? bmse000017 7 9 2 ? ? 75.44 ? ? ? 1 1 1 1 C8 ? bmse000017 7 10 1 ? ? 3.57 ? ? ? 1 1 1 1 H24 ? bmse000017 7 10 1 ? ? 3.57 ? ? ? 1 1 1 1 H25 ? bmse000017 7 10 1 ? ? 3.57 ? ? ? 1 1 1 1 H26 ? bmse000017 7 10 1 ? ? 3.57 ? ? ? 1 1 1 1 H30 ? bmse000017 7 10 1 ? ? 3.57 ? ? ? 1 1 1 1 H34 ? bmse000017 7 10 1 ? ? 3.57 ? ? ? 1 1 1 1 H37 ? bmse000017 7 10 1 ? ? 3.57 ? ? ? 1 1 1 1 H38 ? bmse000017 7 10 1 ? ? 3.57 ? ? ? 1 1 1 1 H40 ? bmse000017 7 10 2 ? ? 74.3 ? ? ? 1 1 1 1 C1 ? bmse000017 7 10 2 ? ? 74.3 ? ? ? 1 1 1 1 C13 ? bmse000017 7 10 2 ? ? 74.3 ? ? ? 1 1 1 1 C16 ? bmse000017 7 10 2 ? ? 74.3 ? ? ? 1 1 1 1 C17 ? bmse000017 7 10 2 ? ? 74.3 ? ? ? 1 1 1 1 C19 ? bmse000017 7 10 2 ? ? 74.3 ? ? ? 1 1 1 1 C2 ? bmse000017 7 10 2 ? ? 74.3 ? ? ? 1 1 1 1 C4 ? bmse000017 7 10 2 ? ? 74.3 ? ? ? 1 1 1 1 C8 ? bmse000017 7 11 1 ? ? 3.93 ? ? ? 1 1 1 1 H24 ? bmse000017 7 11 1 ? ? 3.93 ? ? ? 1 1 1 1 H25 ? bmse000017 7 11 1 ? ? 3.93 ? ? ? 1 1 1 1 H26 ? bmse000017 7 11 1 ? ? 3.93 ? ? ? 1 1 1 1 H30 ? bmse000017 7 11 1 ? ? 3.93 ? ? ? 1 1 1 1 H34 ? bmse000017 7 11 1 ? ? 3.93 ? ? ? 1 1 1 1 H37 ? bmse000017 7 11 1 ? ? 3.93 ? ? ? 1 1 1 1 H38 ? bmse000017 7 11 1 ? ? 3.93 ? ? ? 1 1 1 1 H40 ? bmse000017 7 11 2 ? ? 72.64 ? ? ? 1 1 1 1 C1 ? bmse000017 7 11 2 ? ? 72.64 ? ? ? 1 1 1 1 C13 ? bmse000017 7 11 2 ? ? 72.64 ? ? ? 1 1 1 1 C16 ? bmse000017 7 11 2 ? ? 72.64 ? ? ? 1 1 1 1 C17 ? bmse000017 7 11 2 ? ? 72.64 ? ? ? 1 1 1 1 C19 ? bmse000017 7 11 2 ? ? 72.64 ? ? ? 1 1 1 1 C2 ? bmse000017 7 11 2 ? ? 72.64 ? ? ? 1 1 1 1 C4 ? bmse000017 7 11 2 ? ? 72.64 ? ? ? 1 1 1 1 C8 ? bmse000017 7 12 1 ? ? 3.41 ? ? ? 1 1 1 1 H24 ? bmse000017 7 12 1 ? ? 3.41 ? ? ? 1 1 1 1 H25 ? bmse000017 7 12 1 ? ? 3.41 ? ? ? 1 1 1 1 H26 ? bmse000017 7 12 1 ? ? 3.41 ? ? ? 1 1 1 1 H30 ? bmse000017 7 12 1 ? ? 3.41 ? ? ? 1 1 1 1 H34 ? bmse000017 7 12 1 ? ? 3.41 ? ? ? 1 1 1 1 H37 ? bmse000017 7 12 1 ? ? 3.41 ? ? ? 1 1 1 1 H38 ? bmse000017 7 12 1 ? ? 3.41 ? ? ? 1 1 1 1 H40 ? bmse000017 7 12 2 ? ? 72.07 ? ? ? 1 1 1 1 C1 ? bmse000017 7 12 2 ? ? 72.07 ? ? ? 1 1 1 1 C13 ? bmse000017 7 12 2 ? ? 72.07 ? ? ? 1 1 1 1 C16 ? bmse000017 7 12 2 ? ? 72.07 ? ? ? 1 1 1 1 C17 ? bmse000017 7 12 2 ? ? 72.07 ? ? ? 1 1 1 1 C19 ? bmse000017 7 12 2 ? ? 72.07 ? ? ? 1 1 1 1 C2 ? bmse000017 7 12 2 ? ? 72.07 ? ? ? 1 1 1 1 C4 ? bmse000017 7 12 2 ? ? 72.07 ? ? ? 1 1 1 1 C8 ? bmse000017 7 13 1 ? ? 3.9 ? ? ? 1 1 1 1 H27 ? bmse000017 7 13 1 ? ? 3.9 ? ? ? 1 1 1 1 H28 ? bmse000017 7 13 1 ? ? 3.9 ? ? ? 1 1 1 1 H41 ? bmse000017 7 13 1 ? ? 3.9 ? ? ? 1 1 1 1 H42 ? bmse000017 7 13 ? ? ? 63.42 ? ? ? 1 1 1 1 ? ? bmse000017 7 14 1 ? ? 3.84 ? ? ? 1 1 1 1 H27 ? bmse000017 7 14 1 ? ? 3.84 ? ? ? 1 1 1 1 H28 ? bmse000017 7 14 1 ? ? 3.84 ? ? ? 1 1 1 1 H41 ? bmse000017 7 14 1 ? ? 3.84 ? ? ? 1 1 1 1 H42 ? bmse000017 7 14 ? ? ? 63.31 ? ? ? 1 1 1 1 ? ? bmse000017 7 15 1 ? ? 3.76 ? ? ? 1 1 1 1 H27 ? bmse000017 7 15 1 ? ? 3.76 ? ? ? 1 1 1 1 H28 ? bmse000017 7 15 1 ? ? 3.76 ? ? ? 1 1 1 1 H41 ? bmse000017 7 15 1 ? ? 3.76 ? ? ? 1 1 1 1 H42 ? bmse000017 7 15 ? ? ? 63.31 ? ? ? 1 1 1 1 ? ? bmse000017 7 stop_ save_