data_bmse000125 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000125 _Entry.Title D_trehalose _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_trehalose 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. ? ? bmse000125 2 Mark Anderson M. E. ? bmse000125 3 John Markley J. L. ? bmse000125 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 bmse000125 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000125 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 38 bmse000125 "1H chemical shifts" 46 bmse000125 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" bmse000125 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000125 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000125 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000125 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000125 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000125 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000125 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000125 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000125 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000125 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000125 12 2011-01-28 2011-01-28 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000125 13 2011-01-28 2011-01-28 update BMRB "Replaced spectral data with new data and images" bmse000125 14 2011-03-28 2011-03-28 update BMRB "Reprocessed assignments for new data" bmse000125 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000125 16 2011-07-07 2011-07-07 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000125 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000125 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000125 19 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000125 20 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000125 21 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000125 22 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000125 23 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164957 to database loop" bmse000125 24 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000125 25 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000125 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000125 _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. ? bmse000125 1 2 T. Barrett T. ? ? bmse000125 1 3 D. Benson D. A. ? bmse000125 1 4 S. Bryant S. H. ? bmse000125 1 5 K. Canese K. ? ? bmse000125 1 6 V. Chetvenin V. ? ? bmse000125 1 7 D. Church D. M. ? bmse000125 1 8 M. DiCuccio M. ? ? bmse000125 1 9 R. Edgar R. ? ? bmse000125 1 10 S. Federhen S. ? ? bmse000125 1 11 L. Geer L. Y. ? bmse000125 1 12 W. Helmberg W. ? ? bmse000125 1 13 Y. Kapustin Y. ? ? bmse000125 1 14 D. Kenton D. L. ? bmse000125 1 15 O. Khovayko O. ? ? bmse000125 1 16 D. Lipman D. J. ? bmse000125 1 17 T. Madden T. L. ? bmse000125 1 18 D. Maglott D. R. ? bmse000125 1 19 J. Ostell J. ? ? bmse000125 1 20 K. Pruitt K. D. ? bmse000125 1 21 G. Schuler G. D. ? bmse000125 1 22 L. Schriml L. M. ? bmse000125 1 23 E. Sequeira E. ? ? bmse000125 1 24 S. Sherry S. T. ? bmse000125 1 25 K. Sirotkin K. ? ? bmse000125 1 26 A. Souvorov A. ? ? bmse000125 1 27 G. Starchenko G. ? ? bmse000125 1 28 T. Suzek T. O. ? bmse000125 1 29 R. Tatusov R. ? ? bmse000125 1 30 T. Tatusova T. A. ? bmse000125 1 31 L. Bagner L. ? ? bmse000125 1 32 E. Yaschenko E. ? ? bmse000125 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000125 _Assembly.ID 1 _Assembly.Name D-Trehalose _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_trehalose 1 $D_trehalose yes native no no . . . bmse000125 1 stop_ save_ save_D_trehalose _Entity.Sf_category entity _Entity.Sf_framecode D_trehalose _Entity.Entry_ID bmse000125 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-Trehalose _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 bmse000125 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 bmse000125 _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_trehalose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000125 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 bmse000125 _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_trehalose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000125 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000125 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Trehalose _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)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/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_trehalose/lit/4320.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_trehalose/lit/4320.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 "alpha-D-Glucopyranoside, alpha-D-glucopyranosyl" synonym bmse000125 1 "TREHALOSE, DIHYDRATE" synonym bmse000125 1 alpha-D-Trehalose synonym bmse000125 1 Mycose synonym bmse000125 1 Trehalose synonym bmse000125 1 "Ergot sugar" synonym bmse000125 1 alpha,alpha-Trehalose synonym bmse000125 1 "alpha,alpha'-Trehalose" synonym bmse000125 1 TREHALOSE synonym bmse000125 1 "Natural trehalose" synonym bmse000125 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)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-triol ; IUPAC bmse000125 1 ; (2R,3R,4S,5R,6R)-2-methylol-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000125 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000125 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000125 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]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O bmse000125 1 canonical C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O bmse000125 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 6.0010 -1.0000 bmse000125 1 C2 C ? ? ? ? 6.0010 -2.0000 bmse000125 1 C3 C ? ? ? ? 5.1350 -2.5000 bmse000125 1 C4 C ? ? ? ? 4.2690 -2.0000 bmse000125 1 C5 C ? ? ? ? 4.2690 -1.0000 bmse000125 1 C6 C ? ? ? ? 3.4030 -0.5000 bmse000125 1 O7 O ? ? ? ? 6.8671 -0.5000 bmse000125 1 O8 O ? ? ? ? 6.8671 -2.5000 bmse000125 1 O9 O ? ? ? ? 5.1350 -3.5000 bmse000125 1 O10 O ? ? ? ? 3.4030 -2.5000 bmse000125 1 O11 O ? ? ? ? 5.1350 -0.5000 bmse000125 1 O12 O ? ? ? ? 2.5369 -1.0000 bmse000125 1 C13 C ? ? ? ? 6.8671 0.5000 bmse000125 1 C14 C ? ? ? ? 7.7331 1.0000 bmse000125 1 C15 C ? ? ? ? 7.7331 2.0000 bmse000125 1 C16 C ? ? ? ? 6.8671 2.5000 bmse000125 1 C17 C ? ? ? ? 6.0010 2.0000 bmse000125 1 C18 C ? ? ? ? 5.1350 2.5000 bmse000125 1 O19 O ? ? ? ? 8.5991 0.5000 bmse000125 1 O20 O ? ? ? ? 8.5991 2.5000 bmse000125 1 O21 O ? ? ? ? 6.8671 3.5000 bmse000125 1 O22 O ? ? ? ? 6.0010 1.0000 bmse000125 1 O23 O ? ? ? ? 5.1350 3.5000 bmse000125 1 H24 H ? ? ? ? 6.5380 -1.3100 bmse000125 1 H25 H ? ? ? ? 6.5380 -1.6900 bmse000125 1 H26 H ? ? ? ? 5.6719 -2.8100 bmse000125 1 H27 H ? ? ? ? 4.2690 -2.6200 bmse000125 1 H28 H ? ? ? ? 4.2690 -0.3800 bmse000125 1 H29 H ? ? ? ? 3.8015 -0.0251 bmse000125 1 H30 H ? ? ? ? 3.0044 -0.0251 bmse000125 1 H31 H ? ? ? ? 6.8671 -3.1200 bmse000125 1 H32 H ? ? ? ? 4.5981 -3.8100 bmse000125 1 H33 H ? ? ? ? 3.4030 -3.1200 bmse000125 1 H34 H ? ? ? ? 2.0000 -0.6900 bmse000125 1 H35 H ? ? ? ? 7.4040 0.1900 bmse000125 1 H36 H ? ? ? ? 7.7331 0.3800 bmse000125 1 H37 H ? ? ? ? 7.7331 2.6200 bmse000125 1 H38 H ? ? ? ? 6.3301 2.8100 bmse000125 1 H39 H ? ? ? ? 5.4641 1.6900 bmse000125 1 H40 H ? ? ? ? 4.5244 2.6077 bmse000125 1 H41 H ? ? ? ? 4.9230 1.9174 bmse000125 1 H42 H ? ? ? ? 9.1360 0.8100 bmse000125 1 H43 H ? ? ? ? 8.5991 3.1200 bmse000125 1 H44 H ? ? ? ? 7.4040 3.8100 bmse000125 1 H45 H ? ? ? ? 4.5981 3.8100 bmse000125 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 bmse000125 1 C2 C2 BMRB bmse000125 1 C3 C3 BMRB bmse000125 1 C4 C4 BMRB bmse000125 1 C5 C5 BMRB bmse000125 1 C6 C6 BMRB bmse000125 1 O7 O7 BMRB bmse000125 1 O8 O8 BMRB bmse000125 1 O9 O9 BMRB bmse000125 1 O10 O10 BMRB bmse000125 1 O11 O11 BMRB bmse000125 1 O12 O12 BMRB bmse000125 1 C13 C13 BMRB bmse000125 1 C14 C14 BMRB bmse000125 1 C15 C15 BMRB bmse000125 1 C16 C16 BMRB bmse000125 1 C17 C17 BMRB bmse000125 1 C18 C18 BMRB bmse000125 1 O19 O19 BMRB bmse000125 1 O20 O20 BMRB bmse000125 1 O21 O21 BMRB bmse000125 1 O22 O22 BMRB bmse000125 1 O23 O23 BMRB bmse000125 1 H24 H24 BMRB bmse000125 1 H25 H25 BMRB bmse000125 1 H26 H26 BMRB bmse000125 1 H27 H27 BMRB bmse000125 1 H28 H28 BMRB bmse000125 1 H29 H29 BMRB bmse000125 1 H30 H30 BMRB bmse000125 1 H31 H31 BMRB bmse000125 1 H32 H32 BMRB bmse000125 1 H33 H33 BMRB bmse000125 1 H34 H34 BMRB bmse000125 1 H35 H35 BMRB bmse000125 1 H36 H36 BMRB bmse000125 1 H37 H37 BMRB bmse000125 1 H38 H38 BMRB bmse000125 1 H39 H39 BMRB bmse000125 1 H40 H40 BMRB bmse000125 1 H41 H41 BMRB bmse000125 1 H42 H42 BMRB bmse000125 1 H43 H43 BMRB bmse000125 1 H44 H44 BMRB bmse000125 1 H45 H45 BMRB bmse000125 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 ? bmse000125 1 2 covalent SING C1 O7 ? bmse000125 1 3 covalent SING C1 O11 ? bmse000125 1 4 covalent SING C1 H24 ? bmse000125 1 5 covalent SING C2 C3 ? bmse000125 1 6 covalent SING C2 O8 ? bmse000125 1 7 covalent SING C2 H25 ? bmse000125 1 8 covalent SING C3 C4 ? bmse000125 1 9 covalent SING C3 O9 ? bmse000125 1 10 covalent SING C3 H26 ? bmse000125 1 11 covalent SING C4 C5 ? bmse000125 1 12 covalent SING C4 O10 ? bmse000125 1 13 covalent SING C4 H27 ? bmse000125 1 14 covalent SING C5 C6 ? bmse000125 1 15 covalent SING C5 O11 ? bmse000125 1 16 covalent SING C5 H28 ? bmse000125 1 17 covalent SING C6 O12 ? bmse000125 1 18 covalent SING C6 H29 ? bmse000125 1 19 covalent SING C6 H30 ? bmse000125 1 20 covalent SING O7 C13 ? bmse000125 1 21 covalent SING O8 H31 ? bmse000125 1 22 covalent SING O9 H32 ? bmse000125 1 23 covalent SING O10 H33 ? bmse000125 1 24 covalent SING O12 H34 ? bmse000125 1 25 covalent SING C13 C14 ? bmse000125 1 26 covalent SING C13 O22 ? bmse000125 1 27 covalent SING C13 H35 ? bmse000125 1 28 covalent SING C14 C15 ? bmse000125 1 29 covalent SING C14 O19 ? bmse000125 1 30 covalent SING C14 H36 ? bmse000125 1 31 covalent SING C15 C16 ? bmse000125 1 32 covalent SING C15 O20 ? bmse000125 1 33 covalent SING C15 H37 ? bmse000125 1 34 covalent SING C16 C17 ? bmse000125 1 35 covalent SING C16 O21 ? bmse000125 1 36 covalent SING C16 H38 ? bmse000125 1 37 covalent SING C17 C18 ? bmse000125 1 38 covalent SING C17 O22 ? bmse000125 1 39 covalent SING C17 H39 ? bmse000125 1 40 covalent SING C18 O23 ? bmse000125 1 41 covalent SING C18 H40 ? bmse000125 1 42 covalent SING C18 H41 ? bmse000125 1 43 covalent SING O19 H42 ? bmse000125 1 44 covalent SING O20 H43 ? bmse000125 1 45 covalent SING O21 H44 ? bmse000125 1 46 covalent SING O23 H45 ? bmse000125 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 85164957 sid ? D-Trehalose ? "matching entry" ? bmse000125 1 no PubChem 150495 sid ? D-Trehalose ? "matching entry" ? bmse000125 1 no PubChem 7427 cid ? D-Trehalose ? "matching entry" ? bmse000125 1 no PubChem 4320 sid ? D-Trehalose ? "matching entry" ? bmse000125 1 no KEGG C01083 "compound ID" ? D-Trehalose ? "matching entry" ? bmse000125 1 no "CAS Registry" 99-20-7 "registry number" ? D-Trehalose ? "matching entry" ? bmse000125 1 no CHEBI 16551 ? ? D-Trehalose ? "matching entry" ? bmse000125 1 no NSC 2093 ? ? D-Trehalose ? "matching entry" ? bmse000125 1 no EINECS 202-739-6 ? ? D-Trehalose ? "matching entry" ? bmse000125 1 no PDB TRE "Chemical Component" ? D-Trehalose ? "matching entry" ? bmse000125 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 bmse000125 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000125 _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 D-Trehalose "natural abundance" 1 $D_trehalose ? Solute 100 ? ? mM ? sigma/aldrich "D-Trehalose dihydrate" ? bmse000125 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000125 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000125 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000125 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000125 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000125 _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 D-Trehalose "natural abundance" 1 $D_trehalose ? Solute 0.5 ? ? mM ? sigma/aldrich "D-Trehalose dihydrate" ? bmse000125 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000125 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000125 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000125 2 5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000125 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000125 _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 D-Trehalose "natural abundance" 1 $D_trehalose ? Solute 2.0 ? ? mM ? sigma/aldrich "D-Trehalose dihydrate" ? bmse000125 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000125 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000125 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000125 3 5 DSS ? ? ? ? Reference 10 ? ? uM ? ? ? ? bmse000125 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 bmse000125 _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 bmse000125 1 temperature 298 ? K bmse000125 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000125 _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" ? ? bmse000125 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000125 1 Processing bmse000125 1 "Data analysis" bmse000125 1 "Peak picking" bmse000125 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000125 _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 bmse000125 _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 ? ? bmse000125 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000125 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000125 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000125 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000125 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000125 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000125 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000125 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000125 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000125 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_trehalose/nmr/bmse000125/1H.5/* "Time-domain (raw spectral data)" ? bmse000125 1 1 standards/D_trehalose/nmr/bmse000125/spectra_png/1H.5/00.png "Spectral image" ? bmse000125 1 1 standards/D_trehalose/nmr/bmse000125/spectra_png/1H.5/01.png "Spectral image" ? bmse000125 1 2 standards/D_trehalose/nmr/bmse000125/1H_2/* "Time-domain (raw spectral data)" ? bmse000125 1 2 standards/D_trehalose/nmr/bmse000125/spectra_png/1H_2/00.png "Spectral image" ? bmse000125 1 2 standards/D_trehalose/nmr/bmse000125/spectra_png/1H_2/01.png "Spectral image" ? bmse000125 1 3 standards/D_trehalose/nmr/bmse000125/1H/* "Time-domain (raw spectral data)" ? bmse000125 1 3 standards/D_trehalose/nmr/bmse000125/spectra_png/1H/00.png "Spectral image" ? bmse000125 1 3 standards/D_trehalose/nmr/bmse000125/spectra_png/1H/01.png "Spectral image" ? bmse000125 1 4 standards/D_trehalose/nmr/bmse000125/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000125 1 4 standards/D_trehalose/nmr/bmse000125/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000125 1 4 standards/D_trehalose/nmr/bmse000125/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000125 1 5 standards/D_trehalose/nmr/bmse000125/13C/* "Time-domain (raw spectral data)" ? bmse000125 1 5 standards/D_trehalose/nmr/bmse000125/spectra_png/13C/00.png "Spectral image" ? bmse000125 1 5 standards/D_trehalose/nmr/bmse000125/spectra_png/13C/01.png "Spectral image" ? bmse000125 1 6 standards/D_trehalose/nmr/bmse000125/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000125 1 6 standards/D_trehalose/nmr/bmse000125/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000125 1 6 standards/D_trehalose/nmr/bmse000125/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000125 1 7 standards/D_trehalose/nmr/bmse000125/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000125 1 7 standards/D_trehalose/nmr/bmse000125/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000125 1 7 standards/D_trehalose/nmr/bmse000125/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000125 1 8 standards/D_trehalose/nmr/bmse000125/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000125 1 8 standards/D_trehalose/nmr/bmse000125/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000125 1 8 standards/D_trehalose/nmr/bmse000125/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000125 1 9 standards/D_trehalose/nmr/bmse000125/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000125 1 9 standards/D_trehalose/nmr/bmse000125/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000125 1 9 standards/D_trehalose/nmr/bmse000125/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000125 1 10 standards/D_trehalose/nmr/bmse000125/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000125 1 10 standards/D_trehalose/nmr/bmse000125/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000125 1 10 standards/D_trehalose/nmr/bmse000125/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000125 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 bmse000125 _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 ? ? ? bmse000125 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000125 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 bmse000125 _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 bmse000125 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000125 1 3 "1D 1H" 1 $sample_1 bmse000125 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000125 1 5 "1D 13C" 1 $sample_1 bmse000125 1 6 "1D DEPT90" 1 $sample_1 bmse000125 1 7 "1D DEPT135" 1 $sample_1 bmse000125 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000125 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000125 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000125 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 ? ? bmse000125 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 95.960 ? ? 1 ? ? ? C1 ? bmse000125 1 2 1 1 1 C1 C 13 95.900 ? ? 1 ? ? ? C1 ? bmse000125 1 3 1 1 1 C2 C 13 75.215 ? ? 4 ? ? ? C2 ? bmse000125 1 4 1 1 1 C2 C 13 74.875 ? ? 4 ? ? ? C2 ? bmse000125 1 5 1 1 1 C2 C 13 73.765 ? ? 4 ? ? ? C2 ? bmse000125 1 6 1 1 1 C2 C 13 72.400 ? ? 4 ? ? ? C2 ? bmse000125 1 7 1 1 1 C3 C 13 75.215 ? ? 4 ? ? ? C3 ? bmse000125 1 8 1 1 1 C3 C 13 74.875 ? ? 4 ? ? ? C3 ? bmse000125 1 9 1 1 1 C3 C 13 73.765 ? ? 4 ? ? ? C3 ? bmse000125 1 10 1 1 1 C3 C 13 72.400 ? ? 4 ? ? ? C3 ? bmse000125 1 11 1 1 1 C4 C 13 75.215 ? ? 4 ? ? ? C4 ? bmse000125 1 12 1 1 1 C4 C 13 74.875 ? ? 4 ? ? ? C4 ? bmse000125 1 13 1 1 1 C4 C 13 73.765 ? ? 4 ? ? ? C4 ? bmse000125 1 14 1 1 1 C4 C 13 72.400 ? ? 4 ? ? ? C4 ? bmse000125 1 15 1 1 1 C5 C 13 75.215 ? ? 4 ? ? ? C5 ? bmse000125 1 16 1 1 1 C5 C 13 74.875 ? ? 4 ? ? ? C5 ? bmse000125 1 17 1 1 1 C5 C 13 73.765 ? ? 4 ? ? ? C5 ? bmse000125 1 18 1 1 1 C5 C 13 72.400 ? ? 4 ? ? ? C5 ? bmse000125 1 19 1 1 1 C6 C 13 63.225 ? ? 1 ? ? ? C6 ? bmse000125 1 20 1 1 1 C13 C 13 95.960 ? ? 1 ? ? ? C13 ? bmse000125 1 21 1 1 1 C13 C 13 95.900 ? ? 1 ? ? ? C13 ? bmse000125 1 22 1 1 1 C14 C 13 75.215 ? ? 4 ? ? ? C14 ? bmse000125 1 23 1 1 1 C14 C 13 74.875 ? ? 4 ? ? ? C14 ? bmse000125 1 24 1 1 1 C14 C 13 73.765 ? ? 4 ? ? ? C14 ? bmse000125 1 25 1 1 1 C14 C 13 72.400 ? ? 4 ? ? ? C14 ? bmse000125 1 26 1 1 1 C15 C 13 75.215 ? ? 4 ? ? ? C15 ? bmse000125 1 27 1 1 1 C15 C 13 74.875 ? ? 4 ? ? ? C15 ? bmse000125 1 28 1 1 1 C15 C 13 73.765 ? ? 4 ? ? ? C15 ? bmse000125 1 29 1 1 1 C15 C 13 72.400 ? ? 4 ? ? ? C15 ? bmse000125 1 30 1 1 1 C16 C 13 75.215 ? ? 4 ? ? ? C16 ? bmse000125 1 31 1 1 1 C16 C 13 74.875 ? ? 4 ? ? ? C16 ? bmse000125 1 32 1 1 1 C16 C 13 73.765 ? ? 4 ? ? ? C16 ? bmse000125 1 33 1 1 1 C16 C 13 72.400 ? ? 4 ? ? ? C16 ? bmse000125 1 34 1 1 1 C17 C 13 75.215 ? ? 4 ? ? ? C17 ? bmse000125 1 35 1 1 1 C17 C 13 74.875 ? ? 4 ? ? ? C17 ? bmse000125 1 36 1 1 1 C17 C 13 73.765 ? ? 4 ? ? ? C17 ? bmse000125 1 37 1 1 1 C17 C 13 72.400 ? ? 4 ? ? ? C17 ? bmse000125 1 38 1 1 1 C18 C 13 63.225 ? ? 1 ? ? ? C18 ? bmse000125 1 39 1 1 1 H24 H 1 5.187 ? ? 1 ? ? ? H24 ? bmse000125 1 40 1 1 1 H25 H 1 3.864 ? ? 4 ? ? ? H25 ? bmse000125 1 41 1 1 1 H25 H 1 3.824 ? ? 4 ? ? ? H25 ? bmse000125 1 42 1 1 1 H25 H 1 3.753 ? ? 4 ? ? ? H25 ? bmse000125 1 43 1 1 1 H25 H 1 3.639 ? ? 4 ? ? ? H25 ? bmse000125 1 44 1 1 1 H25 H 1 3.440 ? ? 4 ? ? ? H25 ? bmse000125 1 45 1 1 1 H26 H 1 3.864 ? ? 4 ? ? ? H26 ? bmse000125 1 46 1 1 1 H26 H 1 3.824 ? ? 4 ? ? ? H26 ? bmse000125 1 47 1 1 1 H26 H 1 3.753 ? ? 4 ? ? ? H26 ? bmse000125 1 48 1 1 1 H26 H 1 3.639 ? ? 4 ? ? ? H26 ? bmse000125 1 49 1 1 1 H26 H 1 3.440 ? ? 4 ? ? ? H26 ? bmse000125 1 50 1 1 1 H27 H 1 3.864 ? ? 4 ? ? ? H27 ? bmse000125 1 51 1 1 1 H27 H 1 3.824 ? ? 4 ? ? ? H27 ? bmse000125 1 52 1 1 1 H27 H 1 3.753 ? ? 4 ? ? ? H27 ? bmse000125 1 53 1 1 1 H27 H 1 3.639 ? ? 4 ? ? ? H27 ? bmse000125 1 54 1 1 1 H27 H 1 3.440 ? ? 4 ? ? ? H27 ? bmse000125 1 55 1 1 1 H28 H 1 3.864 ? ? 4 ? ? ? H28 ? bmse000125 1 56 1 1 1 H28 H 1 3.824 ? ? 4 ? ? ? H28 ? bmse000125 1 57 1 1 1 H28 H 1 3.753 ? ? 4 ? ? ? H28 ? bmse000125 1 58 1 1 1 H28 H 1 3.639 ? ? 4 ? ? ? H28 ? bmse000125 1 59 1 1 1 H28 H 1 3.440 ? ? 4 ? ? ? H28 ? bmse000125 1 60 1 1 1 H29 H 1 3.753 ? ? 4 ? ? ? H29 ? bmse000125 1 61 1 1 1 H30 H 1 3.753 ? ? 4 ? ? ? H30 ? bmse000125 1 62 1 1 1 H35 H 1 5.187 ? ? 1 ? ? ? H35 ? bmse000125 1 63 1 1 1 H36 H 1 3.864 ? ? 4 ? ? ? H36 ? bmse000125 1 64 1 1 1 H36 H 1 3.824 ? ? 4 ? ? ? H36 ? bmse000125 1 65 1 1 1 H36 H 1 3.753 ? ? 4 ? ? ? H36 ? bmse000125 1 66 1 1 1 H36 H 1 3.639 ? ? 4 ? ? ? H36 ? bmse000125 1 67 1 1 1 H36 H 1 3.440 ? ? 4 ? ? ? H36 ? bmse000125 1 68 1 1 1 H37 H 1 3.864 ? ? 4 ? ? ? H37 ? bmse000125 1 69 1 1 1 H37 H 1 3.824 ? ? 4 ? ? ? H37 ? bmse000125 1 70 1 1 1 H37 H 1 3.753 ? ? 4 ? ? ? H37 ? bmse000125 1 71 1 1 1 H37 H 1 3.639 ? ? 4 ? ? ? H37 ? bmse000125 1 72 1 1 1 H37 H 1 3.440 ? ? 4 ? ? ? H37 ? bmse000125 1 73 1 1 1 H38 H 1 3.864 ? ? 4 ? ? ? H38 ? bmse000125 1 74 1 1 1 H38 H 1 3.824 ? ? 4 ? ? ? H38 ? bmse000125 1 75 1 1 1 H38 H 1 3.753 ? ? 4 ? ? ? H38 ? bmse000125 1 76 1 1 1 H38 H 1 3.639 ? ? 4 ? ? ? H38 ? bmse000125 1 77 1 1 1 H38 H 1 3.440 ? ? 4 ? ? ? H38 ? bmse000125 1 78 1 1 1 H39 H 1 3.864 ? ? 4 ? ? ? H39 ? bmse000125 1 79 1 1 1 H39 H 1 3.824 ? ? 4 ? ? ? H39 ? bmse000125 1 80 1 1 1 H39 H 1 3.753 ? ? 4 ? ? ? H39 ? bmse000125 1 81 1 1 1 H39 H 1 3.639 ? ? 4 ? ? ? H39 ? bmse000125 1 82 1 1 1 H39 H 1 3.440 ? ? 4 ? ? ? H39 ? bmse000125 1 83 1 1 1 H40 H 1 3.753 ? ? 4 ? ? ? H40 ? bmse000125 1 84 1 1 1 H41 H 1 3.753 ? ? 4 ? ? ? H41 ? bmse000125 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000125 1 1 7 bmse000125 1 1 11 bmse000125 1 1 15 bmse000125 1 1 22 bmse000125 1 1 26 bmse000125 1 1 30 bmse000125 1 1 34 bmse000125 1 2 4 bmse000125 1 2 8 bmse000125 1 2 12 bmse000125 1 2 16 bmse000125 1 2 23 bmse000125 1 2 27 bmse000125 1 2 31 bmse000125 1 2 35 bmse000125 1 3 5 bmse000125 1 3 9 bmse000125 1 3 13 bmse000125 1 3 17 bmse000125 1 3 24 bmse000125 1 3 28 bmse000125 1 3 32 bmse000125 1 3 36 bmse000125 1 4 6 bmse000125 1 4 10 bmse000125 1 4 14 bmse000125 1 4 18 bmse000125 1 4 25 bmse000125 1 4 29 bmse000125 1 4 33 bmse000125 1 4 37 bmse000125 1 5 40 bmse000125 1 5 45 bmse000125 1 5 50 bmse000125 1 5 55 bmse000125 1 5 63 bmse000125 1 5 68 bmse000125 1 5 73 bmse000125 1 5 78 bmse000125 1 6 41 bmse000125 1 6 46 bmse000125 1 6 51 bmse000125 1 6 56 bmse000125 1 6 64 bmse000125 1 6 69 bmse000125 1 6 74 bmse000125 1 6 79 bmse000125 1 7 42 bmse000125 1 7 47 bmse000125 1 7 52 bmse000125 1 7 57 bmse000125 1 7 60 bmse000125 1 7 61 bmse000125 1 7 65 bmse000125 1 7 70 bmse000125 1 7 75 bmse000125 1 7 80 bmse000125 1 7 83 bmse000125 1 7 84 bmse000125 1 8 43 bmse000125 1 8 48 bmse000125 1 8 53 bmse000125 1 8 58 bmse000125 1 8 66 bmse000125 1 8 71 bmse000125 1 8 76 bmse000125 1 8 81 bmse000125 1 9 44 bmse000125 1 9 49 bmse000125 1 9 54 bmse000125 1 9 59 bmse000125 1 9 67 bmse000125 1 9 72 bmse000125 1 9 77 bmse000125 1 9 82 bmse000125 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 bmse000125 _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 ? ? bmse000125 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 ? ? bmse000125 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 ? ? bmse000125 1 2 ? ? bmse000125 1 3 ? ? bmse000125 1 4 ? ? bmse000125 1 5 ? ? bmse000125 1 6 ? ? bmse000125 1 7 ? ? bmse000125 1 8 ? ? bmse000125 1 9 ? ? bmse000125 1 10 ? ? bmse000125 1 11 ? ? bmse000125 1 12 ? ? bmse000125 1 13 ? ? bmse000125 1 14 ? ? bmse000125 1 15 ? ? bmse000125 1 16 ? ? bmse000125 1 17 ? ? bmse000125 1 18 ? ? bmse000125 1 19 ? ? bmse000125 1 20 ? ? bmse000125 1 21 ? ? bmse000125 1 22 ? ? bmse000125 1 23 ? ? bmse000125 1 24 ? ? bmse000125 1 25 ? ? bmse000125 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 5.54 ? Height bmse000125 1 2 5.54 ? Height bmse000125 1 3 3.35 ? Height bmse000125 1 4 2.83 ? Height bmse000125 1 5 3.06 ? Height bmse000125 1 6 5.70 ? Height bmse000125 1 7 3.82 ? Height bmse000125 1 8 5.16 ? Height bmse000125 1 9 6.05 ? Height bmse000125 1 10 2.28 ? Height bmse000125 1 11 2.00 ? Height bmse000125 1 12 1.96 ? Height bmse000125 1 13 2.47 ? Height bmse000125 1 14 2.37 ? Height bmse000125 1 15 4.20 ? Height bmse000125 1 16 2.93 ? Height bmse000125 1 17 2.83 ? Height bmse000125 1 18 1.98 ? Height bmse000125 1 19 4.32 ? Height bmse000125 1 20 4.10 ? Height bmse000125 1 21 3.56 ? Height bmse000125 1 22 3.53 ? Height bmse000125 1 23 3.66 ? Height bmse000125 1 24 5.83 ? Height bmse000125 1 25 3.02 ? Height bmse000125 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 5.1934 ? bmse000125 1 2 1 5.1858 ? bmse000125 1 3 1 3.8701 ? bmse000125 1 4 1 3.8663 ? bmse000125 1 5 1 3.8623 ? bmse000125 1 6 1 3.8512 ? bmse000125 1 7 1 3.8420 ? bmse000125 1 8 1 3.8384 ? bmse000125 1 9 1 3.8320 ? bmse000125 1 10 1 3.8213 ? bmse000125 1 11 1 3.8174 ? bmse000125 1 12 1 3.8116 ? bmse000125 1 13 1 3.8010 ? bmse000125 1 14 1 3.7976 ? bmse000125 1 15 1 3.7743 ? bmse000125 1 16 1 3.7640 ? bmse000125 1 17 1 3.7504 ? bmse000125 1 18 1 3.7404 ? bmse000125 1 19 1 3.6533 ? bmse000125 1 20 1 3.6456 ? bmse000125 1 21 1 3.6334 ? bmse000125 1 22 1 3.6257 ? bmse000125 1 23 1 3.4585 ? bmse000125 1 24 1 3.4396 ? bmse000125 1 25 1 3.4206 ? bmse000125 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 bmse000125 _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 ? ? bmse000125 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 ? ? bmse000125 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 ? ? bmse000125 2 2 ? ? bmse000125 2 3 ? ? bmse000125 2 4 ? ? bmse000125 2 5 ? ? bmse000125 2 6 ? ? bmse000125 2 7 ? ? bmse000125 2 8 ? ? bmse000125 2 9 ? ? bmse000125 2 10 ? ? bmse000125 2 11 ? ? bmse000125 2 12 ? ? bmse000125 2 13 ? ? bmse000125 2 14 ? ? bmse000125 2 15 ? ? bmse000125 2 16 ? ? bmse000125 2 17 ? ? bmse000125 2 18 ? ? bmse000125 2 19 ? ? bmse000125 2 20 ? ? bmse000125 2 21 ? ? bmse000125 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 3.33 ? Height bmse000125 2 2 3.39 ? Height bmse000125 2 3 2.33 ? Height bmse000125 2 4 1.77 ? Height bmse000125 2 5 3.49 ? Height bmse000125 2 6 2.89 ? Height bmse000125 2 7 3.51 ? Height bmse000125 2 8 1.32 ? Height bmse000125 2 9 1.15 ? Height bmse000125 2 10 1.44 ? Height bmse000125 2 11 2.29 ? Height bmse000125 2 12 1.60 ? Height bmse000125 2 13 1.52 ? Height bmse000125 2 14 1.09 ? Height bmse000125 2 15 2.26 ? Height bmse000125 2 16 2.18 ? Height bmse000125 2 17 1.86 ? Height bmse000125 2 18 1.86 ? Height bmse000125 2 19 1.98 ? Height bmse000125 2 20 3.33 ? Height bmse000125 2 21 1.65 ? Height bmse000125 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 5.1933 ? bmse000125 2 2 1 5.1857 ? bmse000125 2 3 1 3.8680 ? bmse000125 2 4 1 3.8626 ? bmse000125 2 5 1 3.8497 ? bmse000125 2 6 1 3.8386 ? bmse000125 2 7 1 3.8309 ? bmse000125 2 8 1 3.8209 ? bmse000125 2 9 1 3.8113 ? bmse000125 2 10 1 3.8004 ? bmse000125 2 11 1 3.7734 ? bmse000125 2 12 1 3.7632 ? bmse000125 2 13 1 3.7496 ? bmse000125 2 14 1 3.7395 ? bmse000125 2 15 1 3.6532 ? bmse000125 2 16 1 3.6456 ? bmse000125 2 17 1 3.6333 ? bmse000125 2 18 1 3.6256 ? bmse000125 2 19 1 3.4579 ? bmse000125 2 20 1 3.4388 ? bmse000125 2 21 1 3.4200 ? bmse000125 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 bmse000125 _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 ? ? bmse000125 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 ? ? bmse000125 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000125 3 2 ? ? bmse000125 3 3 ? ? bmse000125 3 4 ? ? bmse000125 3 5 ? ? bmse000125 3 6 ? ? bmse000125 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 bmse000125 3 2 0.6 ? integration bmse000125 3 3 3 0.5 integration bmse000125 3 4 1 0.5 integration bmse000125 3 5 1 0.5 integration bmse000125 3 6 1 0.5 integration bmse000125 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 5.187 ? ? ? d bmse000125 3 2 1 3.864 ? ? ? d bmse000125 3 3 1 3.824 ? ? ? m bmse000125 3 4 1 3.753 ? ? ? dd bmse000125 3 5 1 3.639 ? ? ? dd bmse000125 3 6 1 3.44 ? ? ? t bmse000125 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 ? ? 5.187 ? ? ? 1 1 1 1 H24 ? bmse000125 3 1 1 ? ? 5.187 ? ? ? 1 1 1 1 H35 ? bmse000125 3 2 1 ? ? 3.864 ? ? ? 1 1 1 1 H25 ? bmse000125 3 2 1 ? ? 3.864 ? ? ? 1 1 1 1 H26 ? bmse000125 3 2 1 ? ? 3.864 ? ? ? 1 1 1 1 H27 ? bmse000125 3 2 1 ? ? 3.864 ? ? ? 1 1 1 1 H28 ? bmse000125 3 2 1 ? ? 3.864 ? ? ? 1 1 1 1 H36 ? bmse000125 3 2 1 ? ? 3.864 ? ? ? 1 1 1 1 H37 ? bmse000125 3 2 1 ? ? 3.864 ? ? ? 1 1 1 1 H38 ? bmse000125 3 2 1 ? ? 3.864 ? ? ? 1 1 1 1 H39 ? bmse000125 3 3 1 ? ? 3.824 ? ? ? 1 1 1 1 H25 ? bmse000125 3 3 1 ? ? 3.824 ? ? ? 1 1 1 1 H26 ? bmse000125 3 3 1 ? ? 3.824 ? ? ? 1 1 1 1 H27 ? bmse000125 3 3 1 ? ? 3.824 ? ? ? 1 1 1 1 H28 ? bmse000125 3 3 1 ? ? 3.824 ? ? ? 1 1 1 1 H36 ? bmse000125 3 3 1 ? ? 3.824 ? ? ? 1 1 1 1 H37 ? bmse000125 3 3 1 ? ? 3.824 ? ? ? 1 1 1 1 H38 ? bmse000125 3 3 1 ? ? 3.824 ? ? ? 1 1 1 1 H39 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H25 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H26 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H27 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H28 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H29 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H30 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H36 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H37 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H38 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H39 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H40 ? bmse000125 3 4 1 ? ? 3.753 ? ? ? 1 1 1 1 H41 ? bmse000125 3 5 1 ? ? 3.639 ? ? ? 1 1 1 1 H25 ? bmse000125 3 5 1 ? ? 3.639 ? ? ? 1 1 1 1 H26 ? bmse000125 3 5 1 ? ? 3.639 ? ? ? 1 1 1 1 H27 ? bmse000125 3 5 1 ? ? 3.639 ? ? ? 1 1 1 1 H28 ? bmse000125 3 5 1 ? ? 3.639 ? ? ? 1 1 1 1 H36 ? bmse000125 3 5 1 ? ? 3.639 ? ? ? 1 1 1 1 H37 ? bmse000125 3 5 1 ? ? 3.639 ? ? ? 1 1 1 1 H38 ? bmse000125 3 5 1 ? ? 3.639 ? ? ? 1 1 1 1 H39 ? bmse000125 3 6 1 ? ? 3.44 ? ? ? 1 1 1 1 H25 ? bmse000125 3 6 1 ? ? 3.44 ? ? ? 1 1 1 1 H26 ? bmse000125 3 6 1 ? ? 3.44 ? ? ? 1 1 1 1 H27 ? bmse000125 3 6 1 ? ? 3.44 ? ? ? 1 1 1 1 H28 ? bmse000125 3 6 1 ? ? 3.44 ? ? ? 1 1 1 1 H36 ? bmse000125 3 6 1 ? ? 3.44 ? ? ? 1 1 1 1 H37 ? bmse000125 3 6 1 ? ? 3.44 ? ? ? 1 1 1 1 H38 ? bmse000125 3 6 1 ? ? 3.44 ? ? ? 1 1 1 1 H39 ? bmse000125 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 ? ? bmse000125 3 2 ? ? bmse000125 3 3 ? ? bmse000125 3 4 ? ? bmse000125 3 5 ? ? bmse000125 3 6 ? ? bmse000125 3 7 ? ? bmse000125 3 8 ? ? bmse000125 3 9 ? ? bmse000125 3 10 ? ? bmse000125 3 11 ? ? bmse000125 3 12 ? ? bmse000125 3 13 ? ? bmse000125 3 14 ? ? bmse000125 3 15 ? ? bmse000125 3 16 ? ? bmse000125 3 17 ? ? bmse000125 3 18 ? ? bmse000125 3 19 ? ? bmse000125 3 20 ? ? bmse000125 3 21 ? ? bmse000125 3 22 ? ? bmse000125 3 23 ? ? bmse000125 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 178059696 ? Height bmse000125 3 2 177614560 ? Height bmse000125 3 3 153010800 ? Height bmse000125 3 4 178634128 ? Height bmse000125 3 5 146314704 ? Height bmse000125 3 6 168994368 ? Height bmse000125 3 7 159251904 ? Height bmse000125 3 8 83627264 ? Height bmse000125 3 9 73500392 ? Height bmse000125 3 10 69375544 ? Height bmse000125 3 11 83884288 ? Height bmse000125 3 12 78673096 ? Height bmse000125 3 13 130517184 ? Height bmse000125 3 14 95099928 ? Height bmse000125 3 15 87108960 ? Height bmse000125 3 16 62926208 ? Height bmse000125 3 17 123889416 ? Height bmse000125 3 18 119540600 ? Height bmse000125 3 19 105181168 ? Height bmse000125 3 20 99512776 ? Height bmse000125 3 21 101930208 ? Height bmse000125 3 22 170754848 ? Height bmse000125 3 23 87495000 ? Height bmse000125 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 5.190 ? bmse000125 3 2 1 5.182 ? bmse000125 3 3 1 3.865 ? bmse000125 3 4 1 3.845 ? bmse000125 3 5 1 3.841 ? bmse000125 3 6 1 3.837 ? bmse000125 3 7 1 3.827 ? bmse000125 3 8 1 3.820 ? bmse000125 3 9 1 3.816 ? bmse000125 3 10 1 3.810 ? bmse000125 3 11 1 3.800 ? bmse000125 3 12 1 3.796 ? bmse000125 3 13 1 3.770 ? bmse000125 3 14 1 3.760 ? bmse000125 3 15 1 3.746 ? bmse000125 3 16 1 3.736 ? bmse000125 3 17 1 3.652 ? bmse000125 3 18 1 3.645 ? bmse000125 3 19 1 3.632 ? bmse000125 3 20 1 3.625 ? bmse000125 3 21 1 3.458 ? bmse000125 3 22 1 3.439 ? bmse000125 3 23 1 3.420 ? bmse000125 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 bmse000125 _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 ? ? bmse000125 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 ? ? bmse000125 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000125 4 2 ? ? bmse000125 4 3 ? ? bmse000125 4 4 ? ? bmse000125 4 5 ? ? bmse000125 4 6 ? ? bmse000125 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 95.96 ? ? ? ? bmse000125 4 2 1 95.9 ? ? ? ? bmse000125 4 3 1 75.215 ? ? ? ? bmse000125 4 4 1 74.875 ? ? ? ? bmse000125 4 5 1 73.765 ? ? ? ? bmse000125 4 6 1 72.4 ? ? ? ? bmse000125 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 ? ? 95.96 ? ? ? 1 1 1 1 C1 ? bmse000125 4 1 1 ? ? 95.96 ? ? ? 1 1 1 1 C13 ? bmse000125 4 2 1 ? ? 95.9 ? ? ? 1 1 1 1 C1 ? bmse000125 4 2 1 ? ? 95.9 ? ? ? 1 1 1 1 C13 ? bmse000125 4 3 1 ? ? 75.215 ? ? ? 1 1 1 1 C14 ? bmse000125 4 3 1 ? ? 75.215 ? ? ? 1 1 1 1 C15 ? bmse000125 4 3 1 ? ? 75.215 ? ? ? 1 1 1 1 C16 ? bmse000125 4 3 1 ? ? 75.215 ? ? ? 1 1 1 1 C17 ? bmse000125 4 3 1 ? ? 75.215 ? ? ? 1 1 1 1 C2 ? bmse000125 4 3 1 ? ? 75.215 ? ? ? 1 1 1 1 C3 ? bmse000125 4 3 1 ? ? 75.215 ? ? ? 1 1 1 1 C4 ? bmse000125 4 3 1 ? ? 75.215 ? ? ? 1 1 1 1 C5 ? bmse000125 4 4 1 ? ? 74.875 ? ? ? 1 1 1 1 C14 ? bmse000125 4 4 1 ? ? 74.875 ? ? ? 1 1 1 1 C15 ? bmse000125 4 4 1 ? ? 74.875 ? ? ? 1 1 1 1 C16 ? bmse000125 4 4 1 ? ? 74.875 ? ? ? 1 1 1 1 C17 ? bmse000125 4 4 1 ? ? 74.875 ? ? ? 1 1 1 1 C2 ? bmse000125 4 4 1 ? ? 74.875 ? ? ? 1 1 1 1 C3 ? bmse000125 4 4 1 ? ? 74.875 ? ? ? 1 1 1 1 C4 ? bmse000125 4 4 1 ? ? 74.875 ? ? ? 1 1 1 1 C5 ? bmse000125 4 5 1 ? ? 73.765 ? ? ? 1 1 1 1 C14 ? bmse000125 4 5 1 ? ? 73.765 ? ? ? 1 1 1 1 C15 ? bmse000125 4 5 1 ? ? 73.765 ? ? ? 1 1 1 1 C16 ? bmse000125 4 5 1 ? ? 73.765 ? ? ? 1 1 1 1 C17 ? bmse000125 4 5 1 ? ? 73.765 ? ? ? 1 1 1 1 C2 ? bmse000125 4 5 1 ? ? 73.765 ? ? ? 1 1 1 1 C3 ? bmse000125 4 5 1 ? ? 73.765 ? ? ? 1 1 1 1 C4 ? bmse000125 4 5 1 ? ? 73.765 ? ? ? 1 1 1 1 C5 ? bmse000125 4 6 1 ? ? 72.4 ? ? ? 1 1 1 1 C14 ? bmse000125 4 6 1 ? ? 72.4 ? ? ? 1 1 1 1 C15 ? bmse000125 4 6 1 ? ? 72.4 ? ? ? 1 1 1 1 C16 ? bmse000125 4 6 1 ? ? 72.4 ? ? ? 1 1 1 1 C17 ? bmse000125 4 6 1 ? ? 72.4 ? ? ? 1 1 1 1 C2 ? bmse000125 4 6 1 ? ? 72.4 ? ? ? 1 1 1 1 C3 ? bmse000125 4 6 1 ? ? 72.4 ? ? ? 1 1 1 1 C4 ? bmse000125 4 6 1 ? ? 72.4 ? ? ? 1 1 1 1 C5 ? bmse000125 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 ? ? bmse000125 4 2 ? ? bmse000125 4 3 ? ? bmse000125 4 4 ? ? bmse000125 4 5 ? ? bmse000125 4 6 ? ? bmse000125 4 7 ? ? bmse000125 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 103067112 ? Height bmse000125 4 2 132449872 ? Height bmse000125 4 3 166781136 ? Height bmse000125 4 4 176686240 ? Height bmse000125 4 5 323454080 ? Height bmse000125 4 6 215336912 ? Height bmse000125 4 7 127531040 ? Height bmse000125 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 95.979 ? bmse000125 4 2 1 95.914 ? bmse000125 4 3 1 75.235 ? bmse000125 4 4 1 74.897 ? bmse000125 4 5 1 73.779 ? bmse000125 4 6 1 72.412 ? bmse000125 4 7 1 63.246 ? bmse000125 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 bmse000125 _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 ? ? bmse000125 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 ? ? bmse000125 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000125 5 2 ? ? bmse000125 5 3 ? ? bmse000125 5 4 ? ? bmse000125 5 5 ? ? bmse000125 5 6 ? ? bmse000125 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 95.973 ? ? ? ? bmse000125 5 2 1 95.898 ? ? ? ? bmse000125 5 3 1 75.221 ? ? ? ? bmse000125 5 4 1 74.88 ? ? ? ? bmse000125 5 5 1 73.77 ? ? ? ? bmse000125 5 6 1 72.404 ? ? ? ? bmse000125 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 ? ? 95.973 ? ? ? 1 1 1 1 C1 ? bmse000125 5 1 1 ? ? 95.973 ? ? ? 1 1 1 1 C13 ? bmse000125 5 2 1 ? ? 95.898 ? ? ? 1 1 1 1 C1 ? bmse000125 5 2 1 ? ? 95.898 ? ? ? 1 1 1 1 C13 ? bmse000125 5 3 1 ? ? 75.221 ? ? ? 1 1 1 1 C14 ? bmse000125 5 3 1 ? ? 75.221 ? ? ? 1 1 1 1 C15 ? bmse000125 5 3 1 ? ? 75.221 ? ? ? 1 1 1 1 C16 ? bmse000125 5 3 1 ? ? 75.221 ? ? ? 1 1 1 1 C17 ? bmse000125 5 3 1 ? ? 75.221 ? ? ? 1 1 1 1 C2 ? bmse000125 5 3 1 ? ? 75.221 ? ? ? 1 1 1 1 C3 ? bmse000125 5 3 1 ? ? 75.221 ? ? ? 1 1 1 1 C4 ? bmse000125 5 3 1 ? ? 75.221 ? ? ? 1 1 1 1 C5 ? bmse000125 5 4 1 ? ? 74.88 ? ? ? 1 1 1 1 C14 ? bmse000125 5 4 1 ? ? 74.88 ? ? ? 1 1 1 1 C15 ? bmse000125 5 4 1 ? ? 74.88 ? ? ? 1 1 1 1 C16 ? bmse000125 5 4 1 ? ? 74.88 ? ? ? 1 1 1 1 C17 ? bmse000125 5 4 1 ? ? 74.88 ? ? ? 1 1 1 1 C2 ? bmse000125 5 4 1 ? ? 74.88 ? ? ? 1 1 1 1 C3 ? bmse000125 5 4 1 ? ? 74.88 ? ? ? 1 1 1 1 C4 ? bmse000125 5 4 1 ? ? 74.88 ? ? ? 1 1 1 1 C5 ? bmse000125 5 5 1 ? ? 73.77 ? ? ? 1 1 1 1 C14 ? bmse000125 5 5 1 ? ? 73.77 ? ? ? 1 1 1 1 C15 ? bmse000125 5 5 1 ? ? 73.77 ? ? ? 1 1 1 1 C16 ? bmse000125 5 5 1 ? ? 73.77 ? ? ? 1 1 1 1 C17 ? bmse000125 5 5 1 ? ? 73.77 ? ? ? 1 1 1 1 C2 ? bmse000125 5 5 1 ? ? 73.77 ? ? ? 1 1 1 1 C3 ? bmse000125 5 5 1 ? ? 73.77 ? ? ? 1 1 1 1 C4 ? bmse000125 5 5 1 ? ? 73.77 ? ? ? 1 1 1 1 C5 ? bmse000125 5 6 1 ? ? 72.404 ? ? ? 1 1 1 1 C14 ? bmse000125 5 6 1 ? ? 72.404 ? ? ? 1 1 1 1 C15 ? bmse000125 5 6 1 ? ? 72.404 ? ? ? 1 1 1 1 C16 ? bmse000125 5 6 1 ? ? 72.404 ? ? ? 1 1 1 1 C17 ? bmse000125 5 6 1 ? ? 72.404 ? ? ? 1 1 1 1 C2 ? bmse000125 5 6 1 ? ? 72.404 ? ? ? 1 1 1 1 C3 ? bmse000125 5 6 1 ? ? 72.404 ? ? ? 1 1 1 1 C4 ? bmse000125 5 6 1 ? ? 72.404 ? ? ? 1 1 1 1 C5 ? bmse000125 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 bmse000125 _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 ? ? bmse000125 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 ? ? bmse000125 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000125 6 2 ? ? bmse000125 6 3 ? ? bmse000125 6 4 ? ? bmse000125 6 5 ? ? bmse000125 6 6 ? ? bmse000125 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 95.929 ? positive ? ? bmse000125 6 2 1 75.214 ? positive ? ? bmse000125 6 3 1 74.874 ? positive ? ? bmse000125 6 4 1 73.762 ? positive ? ? bmse000125 6 5 1 72.401 ? positive ? ? bmse000125 6 6 1 63.223 ? negative ? ? bmse000125 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 ? ? 95.929 ? ? ? 1 1 1 1 C1 ? bmse000125 6 1 1 ? ? 95.929 ? ? ? 1 1 1 1 C13 ? bmse000125 6 2 1 ? ? 75.214 ? ? ? 1 1 1 1 C14 ? bmse000125 6 2 1 ? ? 75.214 ? ? ? 1 1 1 1 C15 ? bmse000125 6 2 1 ? ? 75.214 ? ? ? 1 1 1 1 C16 ? bmse000125 6 2 1 ? ? 75.214 ? ? ? 1 1 1 1 C17 ? bmse000125 6 2 1 ? ? 75.214 ? ? ? 1 1 1 1 C2 ? bmse000125 6 2 1 ? ? 75.214 ? ? ? 1 1 1 1 C3 ? bmse000125 6 2 1 ? ? 75.214 ? ? ? 1 1 1 1 C4 ? bmse000125 6 2 1 ? ? 75.214 ? ? ? 1 1 1 1 C5 ? bmse000125 6 3 1 ? ? 74.874 ? ? ? 1 1 1 1 C14 ? bmse000125 6 3 1 ? ? 74.874 ? ? ? 1 1 1 1 C15 ? bmse000125 6 3 1 ? ? 74.874 ? ? ? 1 1 1 1 C16 ? bmse000125 6 3 1 ? ? 74.874 ? ? ? 1 1 1 1 C17 ? bmse000125 6 3 1 ? ? 74.874 ? ? ? 1 1 1 1 C2 ? bmse000125 6 3 1 ? ? 74.874 ? ? ? 1 1 1 1 C3 ? bmse000125 6 3 1 ? ? 74.874 ? ? ? 1 1 1 1 C4 ? bmse000125 6 3 1 ? ? 74.874 ? ? ? 1 1 1 1 C5 ? bmse000125 6 4 1 ? ? 73.762 ? ? ? 1 1 1 1 C14 ? bmse000125 6 4 1 ? ? 73.762 ? ? ? 1 1 1 1 C15 ? bmse000125 6 4 1 ? ? 73.762 ? ? ? 1 1 1 1 C16 ? bmse000125 6 4 1 ? ? 73.762 ? ? ? 1 1 1 1 C17 ? bmse000125 6 4 1 ? ? 73.762 ? ? ? 1 1 1 1 C2 ? bmse000125 6 4 1 ? ? 73.762 ? ? ? 1 1 1 1 C3 ? bmse000125 6 4 1 ? ? 73.762 ? ? ? 1 1 1 1 C4 ? bmse000125 6 4 1 ? ? 73.762 ? ? ? 1 1 1 1 C5 ? bmse000125 6 5 1 ? ? 72.401 ? ? ? 1 1 1 1 C14 ? bmse000125 6 5 1 ? ? 72.401 ? ? ? 1 1 1 1 C15 ? bmse000125 6 5 1 ? ? 72.401 ? ? ? 1 1 1 1 C16 ? bmse000125 6 5 1 ? ? 72.401 ? ? ? 1 1 1 1 C17 ? bmse000125 6 5 1 ? ? 72.401 ? ? ? 1 1 1 1 C2 ? bmse000125 6 5 1 ? ? 72.401 ? ? ? 1 1 1 1 C3 ? bmse000125 6 5 1 ? ? 72.401 ? ? ? 1 1 1 1 C4 ? bmse000125 6 5 1 ? ? 72.401 ? ? ? 1 1 1 1 C5 ? bmse000125 6 6 1 ? ? 63.223 ? ? ? 1 1 1 1 C18 ? bmse000125 6 6 1 ? ? 63.223 ? ? ? 1 1 1 1 C6 ? bmse000125 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 bmse000125 _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 ? ? bmse000125 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000125 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 ? ? bmse000125 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000125 7 2 ? ? bmse000125 7 3 ? ? bmse000125 7 4 ? ? bmse000125 7 5 ? ? bmse000125 7 6 ? ? bmse000125 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 5.178 ? ? ? 1JCH bmse000125 7 1 2 95.949 ? ? ? 1JCH bmse000125 7 2 1 3.824 ? ? ? 1JCH bmse000125 7 2 2 75.109 ? ? ? 1JCH bmse000125 7 3 1 3.64 ? ? ? 1JCH bmse000125 7 3 2 73.797 ? ? ? 1JCH bmse000125 7 4 1 3.444 ? ? ? 1JCH bmse000125 7 4 2 72.453 ? ? ? 1JCH bmse000125 7 5 1 3.832 ? ? ? 1JCH bmse000125 7 5 2 63.24 ? ? ? 1JCH bmse000125 7 6 1 3.75 ? ? ? 1JCH bmse000125 7 6 2 63.228 ? ? ? 1JCH bmse000125 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 ? ? 5.178 ? ? ? 1 1 1 1 H24 ? bmse000125 7 1 1 ? ? 5.178 ? ? ? 1 1 1 1 H35 ? bmse000125 7 1 2 ? ? 95.949 ? ? ? 1 1 1 1 C1 ? bmse000125 7 1 2 ? ? 95.949 ? ? ? 1 1 1 1 C13 ? bmse000125 7 2 1 ? ? 3.824 ? ? ? 1 1 1 1 H25 ? bmse000125 7 2 1 ? ? 3.824 ? ? ? 1 1 1 1 H26 ? bmse000125 7 2 1 ? ? 3.824 ? ? ? 1 1 1 1 H27 ? bmse000125 7 2 1 ? ? 3.824 ? ? ? 1 1 1 1 H28 ? bmse000125 7 2 1 ? ? 3.824 ? ? ? 1 1 1 1 H36 ? bmse000125 7 2 1 ? ? 3.824 ? ? ? 1 1 1 1 H37 ? bmse000125 7 2 1 ? ? 3.824 ? ? ? 1 1 1 1 H38 ? bmse000125 7 2 1 ? ? 3.824 ? ? ? 1 1 1 1 H39 ? bmse000125 7 2 2 ? ? 75.109 ? ? ? 1 1 1 1 C14 ? bmse000125 7 2 2 ? ? 75.109 ? ? ? 1 1 1 1 C15 ? bmse000125 7 2 2 ? ? 75.109 ? ? ? 1 1 1 1 C16 ? bmse000125 7 2 2 ? ? 75.109 ? ? ? 1 1 1 1 C17 ? bmse000125 7 2 2 ? ? 75.109 ? ? ? 1 1 1 1 C2 ? bmse000125 7 2 2 ? ? 75.109 ? ? ? 1 1 1 1 C3 ? bmse000125 7 2 2 ? ? 75.109 ? ? ? 1 1 1 1 C4 ? bmse000125 7 2 2 ? ? 75.109 ? ? ? 1 1 1 1 C5 ? bmse000125 7 3 1 ? ? 3.64 ? ? ? 1 1 1 1 H25 ? bmse000125 7 3 1 ? ? 3.64 ? ? ? 1 1 1 1 H26 ? bmse000125 7 3 1 ? ? 3.64 ? ? ? 1 1 1 1 H27 ? bmse000125 7 3 1 ? ? 3.64 ? ? ? 1 1 1 1 H28 ? bmse000125 7 3 1 ? ? 3.64 ? ? ? 1 1 1 1 H36 ? bmse000125 7 3 1 ? ? 3.64 ? ? ? 1 1 1 1 H37 ? bmse000125 7 3 1 ? ? 3.64 ? ? ? 1 1 1 1 H38 ? bmse000125 7 3 1 ? ? 3.64 ? ? ? 1 1 1 1 H39 ? bmse000125 7 3 2 ? ? 73.797 ? ? ? 1 1 1 1 C14 ? bmse000125 7 3 2 ? ? 73.797 ? ? ? 1 1 1 1 C15 ? bmse000125 7 3 2 ? ? 73.797 ? ? ? 1 1 1 1 C16 ? bmse000125 7 3 2 ? ? 73.797 ? ? ? 1 1 1 1 C17 ? bmse000125 7 3 2 ? ? 73.797 ? ? ? 1 1 1 1 C2 ? bmse000125 7 3 2 ? ? 73.797 ? ? ? 1 1 1 1 C3 ? bmse000125 7 3 2 ? ? 73.797 ? ? ? 1 1 1 1 C4 ? bmse000125 7 3 2 ? ? 73.797 ? ? ? 1 1 1 1 C5 ? bmse000125 7 4 1 ? ? 3.444 ? ? ? 1 1 1 1 H25 ? bmse000125 7 4 1 ? ? 3.444 ? ? ? 1 1 1 1 H26 ? bmse000125 7 4 1 ? ? 3.444 ? ? ? 1 1 1 1 H27 ? bmse000125 7 4 1 ? ? 3.444 ? ? ? 1 1 1 1 H28 ? bmse000125 7 4 1 ? ? 3.444 ? ? ? 1 1 1 1 H36 ? bmse000125 7 4 1 ? ? 3.444 ? ? ? 1 1 1 1 H37 ? bmse000125 7 4 1 ? ? 3.444 ? ? ? 1 1 1 1 H38 ? bmse000125 7 4 1 ? ? 3.444 ? ? ? 1 1 1 1 H39 ? bmse000125 7 4 2 ? ? 72.453 ? ? ? 1 1 1 1 C14 ? bmse000125 7 4 2 ? ? 72.453 ? ? ? 1 1 1 1 C15 ? bmse000125 7 4 2 ? ? 72.453 ? ? ? 1 1 1 1 C16 ? bmse000125 7 4 2 ? ? 72.453 ? ? ? 1 1 1 1 C17 ? bmse000125 7 4 2 ? ? 72.453 ? ? ? 1 1 1 1 C2 ? bmse000125 7 4 2 ? ? 72.453 ? ? ? 1 1 1 1 C3 ? bmse000125 7 4 2 ? ? 72.453 ? ? ? 1 1 1 1 C4 ? bmse000125 7 4 2 ? ? 72.453 ? ? ? 1 1 1 1 C5 ? bmse000125 7 5 1 ? ? 3.832 ? ? ? 1 1 1 1 H25 ? bmse000125 7 5 1 ? ? 3.832 ? ? ? 1 1 1 1 H26 ? bmse000125 7 5 1 ? ? 3.832 ? ? ? 1 1 1 1 H27 ? bmse000125 7 5 1 ? ? 3.832 ? ? ? 1 1 1 1 H28 ? bmse000125 7 5 1 ? ? 3.832 ? ? ? 1 1 1 1 H36 ? bmse000125 7 5 1 ? ? 3.832 ? ? ? 1 1 1 1 H37 ? bmse000125 7 5 1 ? ? 3.832 ? ? ? 1 1 1 1 H38 ? bmse000125 7 5 1 ? ? 3.832 ? ? ? 1 1 1 1 H39 ? bmse000125 7 5 2 ? ? 63.24 ? ? ? 1 1 1 1 C14 ? bmse000125 7 5 2 ? ? 63.24 ? ? ? 1 1 1 1 C15 ? bmse000125 7 5 2 ? ? 63.24 ? ? ? 1 1 1 1 C16 ? bmse000125 7 5 2 ? ? 63.24 ? ? ? 1 1 1 1 C17 ? bmse000125 7 5 2 ? ? 63.24 ? ? ? 1 1 1 1 C2 ? bmse000125 7 5 2 ? ? 63.24 ? ? ? 1 1 1 1 C3 ? bmse000125 7 5 2 ? ? 63.24 ? ? ? 1 1 1 1 C4 ? bmse000125 7 5 2 ? ? 63.24 ? ? ? 1 1 1 1 C5 ? bmse000125 7 6 1 ? ? 3.75 ? ? ? 1 1 1 1 H29 ? bmse000125 7 6 1 ? ? 3.75 ? ? ? 1 1 1 1 H30 ? bmse000125 7 6 1 ? ? 3.75 ? ? ? 1 1 1 1 H40 ? bmse000125 7 6 1 ? ? 3.75 ? ? ? 1 1 1 1 H41 ? bmse000125 7 6 2 ? ? 63.228 ? ? ? 1 1 1 1 C18 ? bmse000125 7 6 2 ? ? 63.228 ? ? ? 1 1 1 1 C6 ? bmse000125 7 stop_ save_