data_bmse000119 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000119 _Entry.Title sucrose _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 sucrose 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. ? ? bmse000119 2 Mark Anderson M. E. ? bmse000119 3 John Markley J. L. ? bmse000119 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 bmse000119 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000119 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 48 bmse000119 "1H chemical shifts" 44 bmse000119 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" bmse000119 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000119 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000119 4 2007-10-24 2007-10-24 update Author "Transitions and assignments provided by Francisca Jofre" bmse000119 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000119 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000119 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000119 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000119 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000119 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000119 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000119 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000119 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000119 14 2011-04-08 2011-04-08 update BMRB "Removed empty _Peak_general_char loops and null rows" bmse000119 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000119 16 2011-05-09 2011-05-09 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000119 17 2011-05-09 2011-05-09 update BMRB "Replaced spectral data with new data and images" bmse000119 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000119 19 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from sucrose for database consistency" bmse000119 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000119 21 2012-06-14 2012-06-14 update BMRB "removed existing spectral peaks" bmse000119 22 2012-06-14 2012-06-14 update BMRB "Updating transitions; fixed peak description" bmse000119 23 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000119 24 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000119 25 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000119 26 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164953 to database loop" bmse000119 27 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000119 28 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000119 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000119 _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. ? bmse000119 1 2 T. Barrett T. ? ? bmse000119 1 3 D. Benson D. A. ? bmse000119 1 4 S. Bryant S. H. ? bmse000119 1 5 K. Canese K. ? ? bmse000119 1 6 V. Chetvenin V. ? ? bmse000119 1 7 D. Church D. M. ? bmse000119 1 8 M. DiCuccio M. ? ? bmse000119 1 9 R. Edgar R. ? ? bmse000119 1 10 S. Federhen S. ? ? bmse000119 1 11 L. Geer L. Y. ? bmse000119 1 12 W. Helmberg W. ? ? bmse000119 1 13 Y. Kapustin Y. ? ? bmse000119 1 14 D. Kenton D. L. ? bmse000119 1 15 O. Khovayko O. ? ? bmse000119 1 16 D. Lipman D. J. ? bmse000119 1 17 T. Madden T. L. ? bmse000119 1 18 D. Maglott D. R. ? bmse000119 1 19 J. Ostell J. ? ? bmse000119 1 20 K. Pruitt K. D. ? bmse000119 1 21 G. Schuler G. D. ? bmse000119 1 22 L. Schriml L. M. ? bmse000119 1 23 E. Sequeira E. ? ? bmse000119 1 24 S. Sherry S. T. ? bmse000119 1 25 K. Sirotkin K. ? ? bmse000119 1 26 A. Souvorov A. ? ? bmse000119 1 27 G. Starchenko G. ? ? bmse000119 1 28 T. Suzek T. O. ? bmse000119 1 29 R. Tatusov R. ? ? bmse000119 1 30 T. Tatusova T. A. ? bmse000119 1 31 L. Bagner L. ? ? bmse000119 1 32 E. Yaschenko E. ? ? bmse000119 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000119 _Assembly.ID 1 _Assembly.Name Sucrose _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 sucrose 1 $sucrose yes native no no . . . bmse000119 1 stop_ save_ save_sucrose _Entity.Sf_category entity _Entity.Sf_framecode sucrose _Entity.Entry_ID bmse000119 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name sucrose _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 bmse000119 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 bmse000119 _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 $sucrose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000119 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 bmse000119 _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 $sucrose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000119 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000119 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Sucrose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,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/sucrose/lit/3389.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/sucrose/lit/3389.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 "Sucrose, pure" synonym bmse000119 1 "Sucrose, dust" synonym bmse000119 1 "alpha-D-Glucopyranoside, beta-D-fructofuranosyl" synonym bmse000119 1 "Granulated sugar" synonym bmse000119 1 1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside synonym bmse000119 1 Sugar synonym bmse000119 1 "Fructofuranoside, alpha-D-glucopyranosyl, beta-D" synonym bmse000119 1 Microse synonym bmse000119 1 D-Sucrose synonym bmse000119 1 Amerfond synonym bmse000119 1 "White sugar" synonym bmse000119 1 SUCROSE synonym bmse000119 1 "Glucopyranoside, beta-D-fructofuranosyl, alpha-D" synonym bmse000119 1 "Cane sugar" synonym bmse000119 1 "Rock candy" synonym bmse000119 1 "Confectioner's sugar" synonym bmse000119 1 "Sucraloxum [INN-Latin]" synonym bmse000119 1 "alpha-D-Glucopyranoside, beta-D-fructofuranosyl-" synonym bmse000119 1 beta-D-Fructofuranosyl-alpha-D-glucopyranoside synonym bmse000119 1 (alpha-D-Glucosido)-beta-D-fructofuranoside synonym bmse000119 1 Saccharose synonym bmse000119 1 Rohrzucker synonym bmse000119 1 Amerfand synonym bmse000119 1 "Beet sugar" synonym bmse000119 1 "Table sugar" synonym bmse000119 1 Sucrose synonym bmse000119 1 Saccharum synonym bmse000119 1 "beta-D-Fructofuranosyl alpha-D-glucopyranoside" synonym bmse000119 1 "alpha-D-Glucopyranosyl beta-D-fructofuranoside" synonym bmse000119 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-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; IUPAC bmse000119 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000119 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000119 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000119 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@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O bmse000119 1 canonical C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O bmse000119 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 ? ? ? ? 4.2690 -0.5961 bmse000119 1 C2 C ? ? ? ? 3.4030 -1.0961 bmse000119 1 C3 C ? ? ? ? 3.4030 -2.0961 bmse000119 1 C4 C ? ? ? ? 4.2690 -2.5961 bmse000119 1 C5 C ? ? ? ? 5.1350 -2.0961 bmse000119 1 C6 C ? ? ? ? 6.0010 -2.5961 bmse000119 1 O7 O ? ? ? ? 4.2690 0.4039 bmse000119 1 O8 O ? ? ? ? 2.5369 -0.5961 bmse000119 1 O9 O ? ? ? ? 2.5369 -2.5961 bmse000119 1 O10 O ? ? ? ? 4.2690 -3.5961 bmse000119 1 O11 O ? ? ? ? 5.1350 -1.0961 bmse000119 1 O12 O ? ? ? ? 6.0010 -3.5961 bmse000119 1 C13 C ? ? ? ? 5.1350 0.9039 bmse000119 1 C14 C ? ? ? ? 4.6350 1.7699 bmse000119 1 C15 C ? ? ? ? 5.3041 2.5131 bmse000119 1 C16 C ? ? ? ? 6.2177 2.1063 bmse000119 1 C17 C ? ? ? ? 7.0837 2.6063 bmse000119 1 O18 O ? ? ? ? 6.1132 1.1118 bmse000119 1 O19 O ? ? ? ? 3.6405 1.8745 bmse000119 1 O20 O ? ? ? ? 5.0962 3.4912 bmse000119 1 O21 O ? ? ? ? 7.9497 2.1063 bmse000119 1 C22 C ? ? ? ? 5.3429 -0.0742 bmse000119 1 O23 O ? ? ? ? 6.2940 -0.3833 bmse000119 1 H24 H ? ? ? ? 3.7321 -0.2861 bmse000119 1 H25 H ? ? ? ? 3.4030 -0.4761 bmse000119 1 H26 H ? ? ? ? 3.4030 -2.7161 bmse000119 1 H27 H ? ? ? ? 4.8059 -2.9061 bmse000119 1 H28 H ? ? ? ? 5.6719 -1.7861 bmse000119 1 H29 H ? ? ? ? 6.6116 -2.7038 bmse000119 1 H30 H ? ? ? ? 6.2131 -2.0135 bmse000119 1 H31 H ? ? ? ? 2.0000 -0.9061 bmse000119 1 H32 H ? ? ? ? 2.5369 -3.2161 bmse000119 1 H33 H ? ? ? ? 3.7321 -3.9061 bmse000119 1 H34 H ? ? ? ? 6.5380 -3.9061 bmse000119 1 H35 H ? ? ? ? 4.2973 1.2500 bmse000119 1 H36 H ? ? ? ? 4.7053 2.6735 bmse000119 1 H37 H ? ? ? ? 6.7377 1.7687 bmse000119 1 H38 H ? ? ? ? 7.4822 3.0813 bmse000119 1 H39 H ? ? ? ? 6.6852 3.0813 bmse000119 1 H40 H ? ? ? ? 3.3883 2.4409 bmse000119 1 H41 H ? ? ? ? 5.5570 3.9061 bmse000119 1 H42 H ? ? ? ? 8.4867 2.4163 bmse000119 1 H43 H ? ? ? ? 4.7233 -0.0959 bmse000119 1 H44 H ? ? ? ? 5.2566 -0.6882 bmse000119 1 H45 H ? ? ? ? 6.4229 -0.9897 bmse000119 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 bmse000119 1 C2 C2 BMRB bmse000119 1 C3 C3 BMRB bmse000119 1 C4 C4 BMRB bmse000119 1 C5 C5 BMRB bmse000119 1 C6 C6 BMRB bmse000119 1 O7 O7 BMRB bmse000119 1 O8 O8 BMRB bmse000119 1 O9 O9 BMRB bmse000119 1 O10 O10 BMRB bmse000119 1 O11 O11 BMRB bmse000119 1 O12 O12 BMRB bmse000119 1 C13 C13 BMRB bmse000119 1 C14 C14 BMRB bmse000119 1 C15 C15 BMRB bmse000119 1 C16 C16 BMRB bmse000119 1 C17 C17 BMRB bmse000119 1 O18 O18 BMRB bmse000119 1 O19 O19 BMRB bmse000119 1 O20 O20 BMRB bmse000119 1 O21 O21 BMRB bmse000119 1 C22 C22 BMRB bmse000119 1 O23 O23 BMRB bmse000119 1 H24 H24 BMRB bmse000119 1 H25 H25 BMRB bmse000119 1 H26 H26 BMRB bmse000119 1 H27 H27 BMRB bmse000119 1 H28 H28 BMRB bmse000119 1 H29 H29 BMRB bmse000119 1 H30 H30 BMRB bmse000119 1 H31 H31 BMRB bmse000119 1 H32 H32 BMRB bmse000119 1 H33 H33 BMRB bmse000119 1 H34 H34 BMRB bmse000119 1 H35 H35 BMRB bmse000119 1 H36 H36 BMRB bmse000119 1 H37 H37 BMRB bmse000119 1 H38 H38 BMRB bmse000119 1 H39 H39 BMRB bmse000119 1 H40 H40 BMRB bmse000119 1 H41 H41 BMRB bmse000119 1 H42 H42 BMRB bmse000119 1 H43 H43 BMRB bmse000119 1 H44 H44 BMRB bmse000119 1 H45 H45 BMRB bmse000119 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 ? bmse000119 1 2 covalent SING C1 O7 ? bmse000119 1 3 covalent SING C1 O11 ? bmse000119 1 4 covalent SING C1 H24 ? bmse000119 1 5 covalent SING C2 C3 ? bmse000119 1 6 covalent SING C2 O8 ? bmse000119 1 7 covalent SING C2 H25 ? bmse000119 1 8 covalent SING C3 C4 ? bmse000119 1 9 covalent SING C3 O9 ? bmse000119 1 10 covalent SING C3 H26 ? bmse000119 1 11 covalent SING C4 C5 ? bmse000119 1 12 covalent SING C4 O10 ? bmse000119 1 13 covalent SING C4 H27 ? bmse000119 1 14 covalent SING C5 C6 ? bmse000119 1 15 covalent SING C5 O11 ? bmse000119 1 16 covalent SING C5 H28 ? bmse000119 1 17 covalent SING C6 O12 ? bmse000119 1 18 covalent SING C6 H29 ? bmse000119 1 19 covalent SING C6 H30 ? bmse000119 1 20 covalent SING C13 O7 ? bmse000119 1 21 covalent SING O8 H31 ? bmse000119 1 22 covalent SING O9 H32 ? bmse000119 1 23 covalent SING O10 H33 ? bmse000119 1 24 covalent SING O12 H34 ? bmse000119 1 25 covalent SING C13 C14 ? bmse000119 1 26 covalent SING C13 O18 ? bmse000119 1 27 covalent SING C13 C22 ? bmse000119 1 28 covalent SING C14 C15 ? bmse000119 1 29 covalent SING C14 O19 ? bmse000119 1 30 covalent SING C14 H35 ? bmse000119 1 31 covalent SING C15 C16 ? bmse000119 1 32 covalent SING C15 O20 ? bmse000119 1 33 covalent SING C15 H36 ? bmse000119 1 34 covalent SING C16 C17 ? bmse000119 1 35 covalent SING C16 O18 ? bmse000119 1 36 covalent SING C16 H37 ? bmse000119 1 37 covalent SING C17 O21 ? bmse000119 1 38 covalent SING C17 H38 ? bmse000119 1 39 covalent SING C17 H39 ? bmse000119 1 40 covalent SING O19 H40 ? bmse000119 1 41 covalent SING O20 H41 ? bmse000119 1 42 covalent SING O21 H42 ? bmse000119 1 43 covalent SING C22 O23 ? bmse000119 1 44 covalent SING C22 H43 ? bmse000119 1 45 covalent SING C22 H44 ? bmse000119 1 46 covalent SING O23 H45 ? bmse000119 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 85164953 sid ? Sucrose ? "matching entry" ? bmse000119 1 no PubChem 148828 sid ? Sucrose ? "matching entry" ? bmse000119 1 no PubChem 5988 cid ? Sucrose ? "matching entry" ? bmse000119 1 no PubChem 3389 sid ? Sucrose ? "matching entry" ? bmse000119 1 no KEGG C00089 "compound ID" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 100405-08-1 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 104242-10-6 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 131932-12-2 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 146054-35-5 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 146187-04-4 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 151756-02-4 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 220376-22-7 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 29253-78-9 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 29764-06-5 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 30027-72-6 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 47167-52-2 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 47185-09-1 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 47257-91-0 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 50857-68-6 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 51909-69-4 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 57-50-1 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 64533-66-0 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 65545-99-5 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 75398-84-4 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 76056-38-7 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 78654-77-0 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 80165-03-3 "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no "CAS Registry" 8027-47- "registry number" ? Sucrose ? "matching entry" ? bmse000119 1 no CHEBI 17992 ? ? Sucrose ? "matching entry" ? bmse000119 1 no EINECS 200-334-9 ? ? Sucrose ? "matching entry" ? bmse000119 1 no CCRIS 2120 ? ? Sucrose ? "matching entry" ? bmse000119 1 no HSDB 500 ? ? Sucrose ? "matching entry" ? bmse000119 1 no NSC 406942 ? ? Sucrose ? "matching entry" ? bmse000119 1 no PDB SUC "Chemical Component" ? Sucrose ? "matching entry" ? bmse000119 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 bmse000119 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000119 _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 Sucrose "natural abundance" 1 $sucrose ? Solute 100 ? ? mM ? sigma Sucrose ? bmse000119 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000119 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000119 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000119 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000119 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000119 _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 Sucrose "natural abundance" 1 $sucrose ? Solute 0.5 ? ? mM ? sigma Sucrose ? bmse000119 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000119 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000119 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000119 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000119 2 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 bmse000119 _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 bmse000119 1 temperature 298 ? K bmse000119 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000119 _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" ? ? bmse000119 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000119 1 Processing bmse000119 1 "Data analysis" bmse000119 1 "Peak picking" bmse000119 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000119 _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 bmse000119 _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 ? ? bmse000119 1 2 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000119 1 3 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000119 1 4 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000119 1 5 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000119 1 6 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000119 1 7 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000119 1 8 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000119 1 9 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000119 1 10 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000119 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/sucrose/nmr/bmse000119/1H.5/* "Time-domain (raw spectral data)" ? bmse000119 1 1 standards/sucrose/nmr/bmse000119/spectra_png/1H.5/00.png "Spectral image" ? bmse000119 1 1 standards/sucrose/nmr/bmse000119/spectra_png/1H.5/01.png "Spectral image" ? bmse000119 1 1 standards/sucrose/nmr/bmse000119/spectra_png/1H.5/02.png "Spectral image" ? bmse000119 1 2 standards/sucrose/nmr/bmse000119/1H/* "Time-domain (raw spectral data)" ? bmse000119 1 2 standards/sucrose/nmr/bmse000119/spectra_png/1H/00.png "Spectral image" ? bmse000119 1 2 standards/sucrose/nmr/bmse000119/spectra_png/1H/01.png "Spectral image" ? bmse000119 1 2 standards/sucrose/nmr/bmse000119/spectra_png/1H/02.png "Spectral image" ? bmse000119 1 3 standards/sucrose/nmr/bmse000119/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000119 1 3 standards/sucrose/nmr/bmse000119/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000119 1 3 standards/sucrose/nmr/bmse000119/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000119 1 4 standards/sucrose/nmr/bmse000119/13C/* "Time-domain (raw spectral data)" ? bmse000119 1 4 standards/sucrose/nmr/bmse000119/spectra_png/13C/00.png "Spectral image" ? bmse000119 1 4 standards/sucrose/nmr/bmse000119/spectra_png/13C/01.png "Spectral image" ? bmse000119 1 5 standards/sucrose/nmr/bmse000119/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000119 1 5 standards/sucrose/nmr/bmse000119/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000119 1 5 standards/sucrose/nmr/bmse000119/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000119 1 6 standards/sucrose/nmr/bmse000119/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000119 1 6 standards/sucrose/nmr/bmse000119/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000119 1 6 standards/sucrose/nmr/bmse000119/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000119 1 7 standards/sucrose/nmr/bmse000119/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000119 1 7 standards/sucrose/nmr/bmse000119/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000119 1 7 standards/sucrose/nmr/bmse000119/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000119 1 8 standards/sucrose/nmr/bmse000119/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000119 1 8 standards/sucrose/nmr/bmse000119/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000119 1 8 standards/sucrose/nmr/bmse000119/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000119 1 9 standards/sucrose/nmr/bmse000119/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000119 1 9 standards/sucrose/nmr/bmse000119/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000119 1 9 standards/sucrose/nmr/bmse000119/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000119 1 10 standards/sucrose/nmr/bmse000119/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000119 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 bmse000119 _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 ? ? ? bmse000119 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000119 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 bmse000119 _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 bmse000119 1 2 "1D 1H" 1 $sample_1 bmse000119 1 3 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000119 1 4 "1D 13C" 1 $sample_1 bmse000119 1 5 "1D DEPT90" 1 $sample_1 bmse000119 1 6 "1D DEPT135" 1 $sample_1 bmse000119 1 7 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000119 1 8 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000119 1 9 "2D [1H,1H]-COSY" 1 $sample_1 bmse000119 1 10 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000119 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 ? ? bmse000119 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 94.906 ? ? 1 ? ? ? C1 ? bmse000119 1 2 1 1 1 C2 C 13 79.044 ? ? 4 ? ? ? C2 ? bmse000119 1 3 1 1 1 C2 C 13 76.671 ? ? 4 ? ? ? C2 ? bmse000119 1 4 1 1 1 C2 C 13 75.258 ? ? 4 ? ? ? C2 ? bmse000119 1 5 1 1 1 C2 C 13 75.118 ? ? 4 ? ? ? C2 ? bmse000119 1 6 1 1 1 C2 C 13 73.783 ? ? 4 ? ? ? C2 ? bmse000119 1 7 1 1 1 C2 C 13 71.904 ? ? 4 ? ? ? C2 ? bmse000119 1 8 1 1 1 C3 C 13 79.044 ? ? 4 ? ? ? C3 ? bmse000119 1 9 1 1 1 C3 C 13 76.671 ? ? 4 ? ? ? C3 ? bmse000119 1 10 1 1 1 C3 C 13 75.258 ? ? 4 ? ? ? C3 ? bmse000119 1 11 1 1 1 C3 C 13 75.118 ? ? 4 ? ? ? C3 ? bmse000119 1 12 1 1 1 C3 C 13 73.783 ? ? 4 ? ? ? C3 ? bmse000119 1 13 1 1 1 C3 C 13 71.904 ? ? 4 ? ? ? C3 ? bmse000119 1 14 1 1 1 C4 C 13 79.044 ? ? 4 ? ? ? C4 ? bmse000119 1 15 1 1 1 C4 C 13 76.671 ? ? 4 ? ? ? C4 ? bmse000119 1 16 1 1 1 C4 C 13 75.258 ? ? 4 ? ? ? C4 ? bmse000119 1 17 1 1 1 C4 C 13 75.118 ? ? 4 ? ? ? C4 ? bmse000119 1 18 1 1 1 C4 C 13 73.783 ? ? 4 ? ? ? C4 ? bmse000119 1 19 1 1 1 C4 C 13 71.904 ? ? 4 ? ? ? C4 ? bmse000119 1 20 1 1 1 C5 C 13 79.044 ? ? 4 ? ? ? C5 ? bmse000119 1 21 1 1 1 C5 C 13 76.671 ? ? 4 ? ? ? C5 ? bmse000119 1 22 1 1 1 C5 C 13 75.258 ? ? 4 ? ? ? C5 ? bmse000119 1 23 1 1 1 C5 C 13 75.118 ? ? 4 ? ? ? C5 ? bmse000119 1 24 1 1 1 C5 C 13 73.783 ? ? 4 ? ? ? C5 ? bmse000119 1 25 1 1 1 C5 C 13 71.904 ? ? 4 ? ? ? C5 ? bmse000119 1 26 1 1 1 C6 C 13 65.098 ? ? 4 ? ? ? C6 ? bmse000119 1 27 1 1 1 C6 C 13 63.991 ? ? 4 ? ? ? C6 ? bmse000119 1 28 1 1 1 C6 C 13 62.786 ? ? 4 ? ? ? C6 ? bmse000119 1 29 1 1 1 C13 C 13 106.407 ? ? 1 ? ? ? C13 ? bmse000119 1 30 1 1 1 C14 C 13 79.044 ? ? 4 ? ? ? C14 ? bmse000119 1 31 1 1 1 C14 C 13 76.671 ? ? 4 ? ? ? C14 ? bmse000119 1 32 1 1 1 C14 C 13 75.258 ? ? 4 ? ? ? C14 ? bmse000119 1 33 1 1 1 C14 C 13 75.118 ? ? 4 ? ? ? C14 ? bmse000119 1 34 1 1 1 C14 C 13 73.783 ? ? 4 ? ? ? C14 ? bmse000119 1 35 1 1 1 C14 C 13 71.904 ? ? 4 ? ? ? C14 ? bmse000119 1 36 1 1 1 C15 C 13 79.044 ? ? 4 ? ? ? C15 ? bmse000119 1 37 1 1 1 C15 C 13 76.671 ? ? 4 ? ? ? C15 ? bmse000119 1 38 1 1 1 C15 C 13 75.258 ? ? 4 ? ? ? C15 ? bmse000119 1 39 1 1 1 C15 C 13 75.118 ? ? 4 ? ? ? C15 ? bmse000119 1 40 1 1 1 C15 C 13 73.783 ? ? 4 ? ? ? C15 ? bmse000119 1 41 1 1 1 C15 C 13 71.904 ? ? 4 ? ? ? C15 ? bmse000119 1 42 1 1 1 C16 C 13 84.088 ? ? 1 ? ? ? C16 ? bmse000119 1 43 1 1 1 C17 C 13 65.098 ? ? ? ? ? ? C17 ? bmse000119 1 44 1 1 1 C17 C 13 63.991 ? ? ? ? ? ? C17 ? bmse000119 1 45 1 1 1 C17 C 13 62.786 ? ? ? ? ? ? C17 ? bmse000119 1 46 1 1 1 C22 C 13 65.098 ? ? 4 ? ? ? C22 ? bmse000119 1 47 1 1 1 C22 C 13 63.991 ? ? 4 ? ? ? C22 ? bmse000119 1 48 1 1 1 C22 C 13 62.786 ? ? 4 ? ? ? C22 ? bmse000119 1 49 1 1 1 H24 H 1 5.403 ? ? 1 ? ? ? H24 ? bmse000119 1 50 1 1 1 H25 H 1 4.209 ? ? 4 ? ? ? H25 ? bmse000119 1 51 1 1 1 H25 H 1 4.042 ? ? 4 ? ? ? H25 ? bmse000119 1 52 1 1 1 H25 H 1 3.817 ? ? 4 ? ? ? H25 ? bmse000119 1 53 1 1 1 H25 H 1 3.752 ? ? 4 ? ? ? H25 ? bmse000119 1 54 1 1 1 H25 H 1 3.547 ? ? 4 ? ? ? H25 ? bmse000119 1 55 1 1 1 H25 H 1 3.461 ? ? 4 ? ? ? H25 ? bmse000119 1 56 1 1 1 H26 H 1 4.209 ? ? 4 ? ? ? H26 ? bmse000119 1 57 1 1 1 H26 H 1 4.042 ? ? 4 ? ? ? H26 ? bmse000119 1 58 1 1 1 H26 H 1 3.817 ? ? 4 ? ? ? H26 ? bmse000119 1 59 1 1 1 H26 H 1 3.752 ? ? 4 ? ? ? H26 ? bmse000119 1 60 1 1 1 H26 H 1 3.547 ? ? 4 ? ? ? H26 ? bmse000119 1 61 1 1 1 H26 H 1 3.461 ? ? 4 ? ? ? H26 ? bmse000119 1 62 1 1 1 H27 H 1 4.209 ? ? 4 ? ? ? H27 ? bmse000119 1 63 1 1 1 H27 H 1 4.042 ? ? 4 ? ? ? H27 ? bmse000119 1 64 1 1 1 H27 H 1 3.817 ? ? 4 ? ? ? H27 ? bmse000119 1 65 1 1 1 H27 H 1 3.752 ? ? 4 ? ? ? H27 ? bmse000119 1 66 1 1 1 H27 H 1 3.547 ? ? 4 ? ? ? H27 ? bmse000119 1 67 1 1 1 H27 H 1 3.461 ? ? 4 ? ? ? H27 ? bmse000119 1 68 1 1 1 H28 H 1 4.209 ? ? 4 ? ? ? H28 ? bmse000119 1 69 1 1 1 H28 H 1 4.042 ? ? 4 ? ? ? H28 ? bmse000119 1 70 1 1 1 H28 H 1 3.817 ? ? 4 ? ? ? H28 ? bmse000119 1 71 1 1 1 H28 H 1 3.752 ? ? 4 ? ? ? H28 ? bmse000119 1 72 1 1 1 H28 H 1 3.547 ? ? 4 ? ? ? H28 ? bmse000119 1 73 1 1 1 H28 H 1 3.461 ? ? 4 ? ? ? H28 ? bmse000119 1 74 1 1 1 H29 H 1 3.665 ? ? 4 ? ? ? H29 ? bmse000119 1 75 1 1 1 H30 H 1 3.665 ? ? 4 ? ? ? H30 ? bmse000119 1 76 1 1 1 H35 H 1 4.209 ? ? 4 ? ? ? H35 ? bmse000119 1 77 1 1 1 H35 H 1 4.042 ? ? 4 ? ? ? H35 ? bmse000119 1 78 1 1 1 H35 H 1 3.817 ? ? 4 ? ? ? H35 ? bmse000119 1 79 1 1 1 H35 H 1 3.752 ? ? 4 ? ? ? H35 ? bmse000119 1 80 1 1 1 H35 H 1 3.547 ? ? 4 ? ? ? H35 ? bmse000119 1 81 1 1 1 H35 H 1 3.461 ? ? 4 ? ? ? H35 ? bmse000119 1 82 1 1 1 H36 H 1 4.209 ? ? 4 ? ? ? H36 ? bmse000119 1 83 1 1 1 H36 H 1 4.042 ? ? 4 ? ? ? H36 ? bmse000119 1 84 1 1 1 H36 H 1 3.817 ? ? 4 ? ? ? H36 ? bmse000119 1 85 1 1 1 H36 H 1 3.752 ? ? 4 ? ? ? H36 ? bmse000119 1 86 1 1 1 H36 H 1 3.547 ? ? 4 ? ? ? H36 ? bmse000119 1 87 1 1 1 H36 H 1 3.461 ? ? 4 ? ? ? H36 ? bmse000119 1 88 1 1 1 H37 H 1 3.886 ? ? 1 ? ? ? H37 ? bmse000119 1 89 1 1 1 H38 H 1 3.665 ? ? 4 ? ? ? H38 ? bmse000119 1 90 1 1 1 H39 H 1 3.665 ? ? 4 ? ? ? H39 ? bmse000119 1 91 1 1 1 H43 H 1 3.665 ? ? 4 ? ? ? H43 ? bmse000119 1 92 1 1 1 H44 H 1 3.665 ? ? 4 ? ? ? H44 ? bmse000119 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 2 bmse000119 1 1 8 bmse000119 1 1 14 bmse000119 1 1 20 bmse000119 1 1 30 bmse000119 1 1 36 bmse000119 1 2 3 bmse000119 1 2 9 bmse000119 1 2 15 bmse000119 1 2 21 bmse000119 1 2 31 bmse000119 1 2 37 bmse000119 1 3 4 bmse000119 1 3 10 bmse000119 1 3 16 bmse000119 1 3 22 bmse000119 1 3 32 bmse000119 1 3 38 bmse000119 1 4 5 bmse000119 1 4 11 bmse000119 1 4 17 bmse000119 1 4 23 bmse000119 1 4 33 bmse000119 1 4 39 bmse000119 1 5 6 bmse000119 1 5 12 bmse000119 1 5 18 bmse000119 1 5 24 bmse000119 1 5 34 bmse000119 1 5 40 bmse000119 1 6 7 bmse000119 1 6 13 bmse000119 1 6 19 bmse000119 1 6 25 bmse000119 1 6 35 bmse000119 1 6 41 bmse000119 1 7 26 bmse000119 1 7 43 bmse000119 1 7 46 bmse000119 1 8 27 bmse000119 1 8 44 bmse000119 1 8 47 bmse000119 1 9 28 bmse000119 1 9 45 bmse000119 1 9 48 bmse000119 1 10 50 bmse000119 1 10 56 bmse000119 1 10 62 bmse000119 1 10 68 bmse000119 1 10 76 bmse000119 1 10 82 bmse000119 1 11 51 bmse000119 1 11 57 bmse000119 1 11 63 bmse000119 1 11 69 bmse000119 1 11 77 bmse000119 1 11 83 bmse000119 1 12 52 bmse000119 1 12 58 bmse000119 1 12 64 bmse000119 1 12 70 bmse000119 1 12 78 bmse000119 1 12 84 bmse000119 1 13 53 bmse000119 1 13 59 bmse000119 1 13 65 bmse000119 1 13 71 bmse000119 1 13 79 bmse000119 1 13 85 bmse000119 1 14 54 bmse000119 1 14 60 bmse000119 1 14 66 bmse000119 1 14 72 bmse000119 1 14 80 bmse000119 1 14 86 bmse000119 1 15 55 bmse000119 1 15 61 bmse000119 1 15 67 bmse000119 1 15 73 bmse000119 1 15 81 bmse000119 1 15 87 bmse000119 1 16 74 bmse000119 1 16 75 bmse000119 1 16 89 bmse000119 1 16 90 bmse000119 1 16 91 bmse000119 1 16 92 bmse000119 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 bmse000119 _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 ? ? bmse000119 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 ? ? bmse000119 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 ? ? bmse000119 1 2 ? ? bmse000119 1 3 ? ? bmse000119 1 4 ? ? bmse000119 1 5 ? ? bmse000119 1 6 ? ? bmse000119 1 7 ? ? bmse000119 1 8 ? ? bmse000119 1 9 ? ? bmse000119 1 10 ? ? bmse000119 1 11 ? ? bmse000119 1 12 ? ? bmse000119 1 13 ? ? bmse000119 1 14 ? ? bmse000119 1 15 ? ? bmse000119 1 16 ? ? bmse000119 1 17 ? ? bmse000119 1 18 ? ? bmse000119 1 19 ? ? bmse000119 1 20 ? ? bmse000119 1 21 ? ? bmse000119 1 22 ? ? bmse000119 1 23 ? ? bmse000119 1 24 ? ? bmse000119 1 25 ? ? bmse000119 1 26 ? ? bmse000119 1 27 ? ? bmse000119 1 28 ? ? bmse000119 1 29 ? ? bmse000119 1 30 ? ? bmse000119 1 31 ? ? bmse000119 1 32 ? ? bmse000119 1 33 ? ? bmse000119 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 4.25 ? Height bmse000119 1 2 4.27 ? Height bmse000119 1 3 4.56 ? Height bmse000119 1 4 5.66 ? Height bmse000119 1 5 2.55 ? Height bmse000119 1 6 4.67 ? Height bmse000119 1 7 2.47 ? Height bmse000119 1 8 1.11 ? Height bmse000119 1 9 1.30 ? Height bmse000119 1 10 1.82 ? Height bmse000119 1 11 1.80 ? Height bmse000119 1 12 1.18 ? Height bmse000119 1 13 1.47 ? Height bmse000119 1 14 1.50 ? Height bmse000119 1 15 0.91 ? Height bmse000119 1 16 2.18 ? Height bmse000119 1 17 1.54 ? Height bmse000119 1 18 1.32 ? Height bmse000119 1 19 2.25 ? Height bmse000119 1 20 9.98 ? Height bmse000119 1 21 11.84 ? Height bmse000119 1 22 8.82 ? Height bmse000119 1 23 1.96 ? Height bmse000119 1 24 3.64 ? Height bmse000119 1 25 2.64 ? Height bmse000119 1 26 15.00 ? Height bmse000119 1 27 2.96 ? Height bmse000119 1 28 2.77 ? Height bmse000119 1 29 2.43 ? Height bmse000119 1 30 2.41 ? Height bmse000119 1 31 2.57 ? Height bmse000119 1 32 3.88 ? Height bmse000119 1 33 1.93 ? Height bmse000119 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 5.4079 ? bmse000119 1 2 1 5.4001 ? bmse000119 1 3 1 4.2191 ? bmse000119 1 4 1 4.2015 ? bmse000119 1 5 1 4.0610 ? bmse000119 1 6 1 4.0438 ? bmse000119 1 7 1 4.0265 ? bmse000119 1 8 1 3.9009 ? bmse000119 1 9 1 3.8930 ? bmse000119 1 10 1 3.8888 ? bmse000119 1 11 1 3.8808 ? bmse000119 1 12 1 3.8768 ? bmse000119 1 13 1 3.8718 ? bmse000119 1 14 1 3.8640 ? bmse000119 1 15 1 3.8527 ? bmse000119 1 16 1 3.8465 ? bmse000119 1 17 1 3.8403 ? bmse000119 1 18 1 3.8332 ? bmse000119 1 19 1 3.8258 ? bmse000119 1 20 1 3.8169 ? bmse000119 1 21 1 3.8107 ? bmse000119 1 22 1 3.8046 ? bmse000119 1 23 1 3.7722 ? bmse000119 1 24 1 3.7529 ? bmse000119 1 25 1 3.7338 ? bmse000119 1 26 1 3.6655 ? bmse000119 1 27 1 3.5620 ? bmse000119 1 28 1 3.5542 ? bmse000119 1 29 1 3.5420 ? bmse000119 1 30 1 3.5342 ? bmse000119 1 31 1 3.4811 ? bmse000119 1 32 1 3.4622 ? bmse000119 1 33 1 3.4432 ? bmse000119 1 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 bmse000119 _Spectral_peak_list.ID 2 _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 2 _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 ? ? bmse000119 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 ? ? bmse000119 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000119 2 2 ? ? bmse000119 2 3 ? ? bmse000119 2 4 ? ? bmse000119 2 5 ? ? bmse000119 2 6 ? ? bmse000119 2 7 ? ? bmse000119 2 8 ? ? bmse000119 2 9 ? ? bmse000119 2 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 bmse000119 2 2 1 0.5 integration bmse000119 2 3 1 0.5 integration bmse000119 2 4 1 0.5 integration bmse000119 2 5 5.5 ? integration bmse000119 2 6 1 0.5 integration bmse000119 2 7 2 0.5 integration bmse000119 2 8 1 0.5 integration bmse000119 2 9 1 0.5 integration bmse000119 2 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 5.403 ? ? ? ? bmse000119 2 2 1 4.209 ? ? ? d bmse000119 2 3 1 4.042 ? ? ? t bmse000119 2 4 1 3.886 ? ? ? m bmse000119 2 5 1 3.817 ? ? ? s bmse000119 2 6 1 3.752 ? ? ? t bmse000119 2 7 1 3.665 ? ? ? s bmse000119 2 8 1 3.547 ? ? ? dd bmse000119 2 9 1 3.461 ? ? ? t bmse000119 2 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 ? ? 5.403 ? ? ? 1 1 1 1 H24 ? bmse000119 2 2 1 ? ? 4.209 ? ? ? 1 1 1 1 H25 ? bmse000119 2 2 1 ? ? 4.209 ? ? ? 1 1 1 1 H26 ? bmse000119 2 2 1 ? ? 4.209 ? ? ? 1 1 1 1 H27 ? bmse000119 2 2 1 ? ? 4.209 ? ? ? 1 1 1 1 H28 ? bmse000119 2 2 1 ? ? 4.209 ? ? ? 1 1 1 1 H35 ? bmse000119 2 2 1 ? ? 4.209 ? ? ? 1 1 1 1 H36 ? bmse000119 2 3 1 ? ? 4.042 ? ? ? 1 1 1 1 H25 ? bmse000119 2 3 1 ? ? 4.042 ? ? ? 1 1 1 1 H26 ? bmse000119 2 3 1 ? ? 4.042 ? ? ? 1 1 1 1 H27 ? bmse000119 2 3 1 ? ? 4.042 ? ? ? 1 1 1 1 H28 ? bmse000119 2 3 1 ? ? 4.042 ? ? ? 1 1 1 1 H35 ? bmse000119 2 3 1 ? ? 4.042 ? ? ? 1 1 1 1 H36 ? bmse000119 2 4 1 ? ? 3.886 ? ? ? 1 1 1 1 H37 ? bmse000119 2 5 1 ? ? 3.817 ? ? ? 1 1 1 1 H25 ? bmse000119 2 5 1 ? ? 3.817 ? ? ? 1 1 1 1 H26 ? bmse000119 2 5 1 ? ? 3.817 ? ? ? 1 1 1 1 H27 ? bmse000119 2 5 1 ? ? 3.817 ? ? ? 1 1 1 1 H28 ? bmse000119 2 5 1 ? ? 3.817 ? ? ? 1 1 1 1 H35 ? bmse000119 2 5 1 ? ? 3.817 ? ? ? 1 1 1 1 H36 ? bmse000119 2 6 1 ? ? 3.752 ? ? ? 1 1 1 1 H25 ? bmse000119 2 6 1 ? ? 3.752 ? ? ? 1 1 1 1 H26 ? bmse000119 2 6 1 ? ? 3.752 ? ? ? 1 1 1 1 H27 ? bmse000119 2 6 1 ? ? 3.752 ? ? ? 1 1 1 1 H28 ? bmse000119 2 6 1 ? ? 3.752 ? ? ? 1 1 1 1 H35 ? bmse000119 2 6 1 ? ? 3.752 ? ? ? 1 1 1 1 H36 ? bmse000119 2 7 1 ? ? 3.665 ? ? ? 1 1 1 1 H29 ? bmse000119 2 7 1 ? ? 3.665 ? ? ? 1 1 1 1 H30 ? bmse000119 2 7 1 ? ? 3.665 ? ? ? 1 1 1 1 H38 ? bmse000119 2 7 1 ? ? 3.665 ? ? ? 1 1 1 1 H39 ? bmse000119 2 7 1 ? ? 3.665 ? ? ? 1 1 1 1 H43 ? bmse000119 2 7 1 ? ? 3.665 ? ? ? 1 1 1 1 H44 ? bmse000119 2 8 1 ? ? 3.547 ? ? ? 1 1 1 1 H25 ? bmse000119 2 8 1 ? ? 3.547 ? ? ? 1 1 1 1 H26 ? bmse000119 2 8 1 ? ? 3.547 ? ? ? 1 1 1 1 H27 ? bmse000119 2 8 1 ? ? 3.547 ? ? ? 1 1 1 1 H28 ? bmse000119 2 8 1 ? ? 3.547 ? ? ? 1 1 1 1 H35 ? bmse000119 2 8 1 ? ? 3.547 ? ? ? 1 1 1 1 H36 ? bmse000119 2 9 1 ? ? 3.461 ? ? ? 1 1 1 1 H25 ? bmse000119 2 9 1 ? ? 3.461 ? ? ? 1 1 1 1 H26 ? bmse000119 2 9 1 ? ? 3.461 ? ? ? 1 1 1 1 H27 ? bmse000119 2 9 1 ? ? 3.461 ? ? ? 1 1 1 1 H28 ? bmse000119 2 9 1 ? ? 3.461 ? ? ? 1 1 1 1 H35 ? bmse000119 2 9 1 ? ? 3.461 ? ? ? 1 1 1 1 H36 ? bmse000119 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 ? ? bmse000119 2 2 ? ? bmse000119 2 3 ? ? bmse000119 2 4 ? ? bmse000119 2 5 ? ? bmse000119 2 6 ? ? bmse000119 2 7 ? ? bmse000119 2 8 ? ? bmse000119 2 9 ? ? bmse000119 2 10 ? ? bmse000119 2 11 ? ? bmse000119 2 12 ? ? bmse000119 2 13 ? ? bmse000119 2 14 ? ? bmse000119 2 15 ? ? bmse000119 2 16 ? ? bmse000119 2 17 ? ? bmse000119 2 18 ? ? bmse000119 2 19 ? ? bmse000119 2 20 ? ? bmse000119 2 21 ? ? bmse000119 2 22 ? ? bmse000119 2 23 ? ? bmse000119 2 24 ? ? bmse000119 2 25 ? ? bmse000119 2 26 ? ? bmse000119 2 27 ? ? bmse000119 2 28 ? ? bmse000119 2 29 ? ? bmse000119 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 84350824 ? Height bmse000119 2 2 83978688 ? Height bmse000119 2 3 75568600 ? Height bmse000119 2 4 90790384 ? Height bmse000119 2 5 43186464 ? Height bmse000119 2 6 83501800 ? Height bmse000119 2 7 41639452 ? Height bmse000119 2 8 19234086 ? Height bmse000119 2 9 34523432 ? Height bmse000119 2 10 37213276 ? Height bmse000119 2 11 27777060 ? Height bmse000119 2 12 27536664 ? Height bmse000119 2 13 44483816 ? Height bmse000119 2 14 34496508 ? Height bmse000119 2 15 31307854 ? Height bmse000119 2 16 223783792 ? Height bmse000119 2 17 271195328 ? Height bmse000119 2 18 204896640 ? Height bmse000119 2 19 35390080 ? Height bmse000119 2 20 73007512 ? Height bmse000119 2 21 46653920 ? Height bmse000119 2 22 289792448 ? Height bmse000119 2 23 50504004 ? Height bmse000119 2 24 49852404 ? Height bmse000119 2 25 41820904 ? Height bmse000119 2 26 42107320 ? Height bmse000119 2 27 44454208 ? Height bmse000119 2 28 73416296 ? Height bmse000119 2 29 33645712 ? Height bmse000119 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 5.406 ? bmse000119 2 2 1 5.398 ? bmse000119 2 3 1 4.218 ? bmse000119 2 4 1 4.200 ? bmse000119 2 5 1 4.059 ? bmse000119 2 6 1 4.042 ? bmse000119 2 7 1 4.024 ? bmse000119 2 8 1 3.900 ? bmse000119 2 9 1 3.887 ? bmse000119 2 10 1 3.880 ? bmse000119 2 11 1 3.870 ? bmse000119 2 12 1 3.862 ? bmse000119 2 13 1 3.844 ? bmse000119 2 14 1 3.839 ? bmse000119 2 15 1 3.831 ? bmse000119 2 16 1 3.815 ? bmse000119 2 17 1 3.809 ? bmse000119 2 18 1 3.804 ? bmse000119 2 19 1 3.770 ? bmse000119 2 20 1 3.752 ? bmse000119 2 21 1 3.733 ? bmse000119 2 22 1 3.664 ? bmse000119 2 23 1 3.561 ? bmse000119 2 24 1 3.554 ? bmse000119 2 25 1 3.540 ? bmse000119 2 26 1 3.533 ? bmse000119 2 27 1 3.479 ? bmse000119 2 28 1 3.460 ? bmse000119 2 29 1 3.441 ? bmse000119 2 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 bmse000119 _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 4 _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 ? ? bmse000119 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 ? ? bmse000119 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000119 3 2 ? ? bmse000119 3 3 ? ? bmse000119 3 4 ? ? bmse000119 3 5 ? ? bmse000119 3 6 ? ? bmse000119 3 7 ? ? bmse000119 3 8 ? ? bmse000119 3 9 ? ? bmse000119 3 10 ? ? bmse000119 3 11 ? ? bmse000119 3 12 ? ? bmse000119 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 1 106.407 ? ? ? ? bmse000119 3 2 1 94.906 ? ? ? ? bmse000119 3 3 1 84.088 ? ? ? ? bmse000119 3 4 1 79.044 ? ? ? ? bmse000119 3 5 1 76.671 ? ? ? ? bmse000119 3 6 1 75.258 ? ? ? ? bmse000119 3 7 1 75.118 ? ? ? ? bmse000119 3 8 1 73.783 ? ? ? ? bmse000119 3 9 1 71.904 ? ? ? ? bmse000119 3 10 1 65.098 ? ? ? ? bmse000119 3 11 1 63.991 ? ? ? ? bmse000119 3 12 1 62.786 ? ? ? ? bmse000119 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 ? ? 106.407 ? ? ? 1 1 1 1 C13 ? bmse000119 3 2 1 ? ? 94.906 ? ? ? 1 1 1 1 C1 ? bmse000119 3 3 1 ? ? 84.088 ? ? ? 1 1 1 1 C16 ? bmse000119 3 4 1 ? ? 79.044 ? ? ? 1 1 1 1 C14 ? bmse000119 3 4 1 ? ? 79.044 ? ? ? 1 1 1 1 C15 ? bmse000119 3 4 1 ? ? 79.044 ? ? ? 1 1 1 1 C2 ? bmse000119 3 4 1 ? ? 79.044 ? ? ? 1 1 1 1 C3 ? bmse000119 3 4 1 ? ? 79.044 ? ? ? 1 1 1 1 C4 ? bmse000119 3 4 1 ? ? 79.044 ? ? ? 1 1 1 1 C5 ? bmse000119 3 5 1 ? ? 76.671 ? ? ? 1 1 1 1 C14 ? bmse000119 3 5 1 ? ? 76.671 ? ? ? 1 1 1 1 C15 ? bmse000119 3 5 1 ? ? 76.671 ? ? ? 1 1 1 1 C2 ? bmse000119 3 5 1 ? ? 76.671 ? ? ? 1 1 1 1 C3 ? bmse000119 3 5 1 ? ? 76.671 ? ? ? 1 1 1 1 C4 ? bmse000119 3 5 1 ? ? 76.671 ? ? ? 1 1 1 1 C5 ? bmse000119 3 6 1 ? ? 75.258 ? ? ? 1 1 1 1 C14 ? bmse000119 3 6 1 ? ? 75.258 ? ? ? 1 1 1 1 C15 ? bmse000119 3 6 1 ? ? 75.258 ? ? ? 1 1 1 1 C2 ? bmse000119 3 6 1 ? ? 75.258 ? ? ? 1 1 1 1 C3 ? bmse000119 3 6 1 ? ? 75.258 ? ? ? 1 1 1 1 C4 ? bmse000119 3 6 1 ? ? 75.258 ? ? ? 1 1 1 1 C5 ? bmse000119 3 7 1 ? ? 75.118 ? ? ? 1 1 1 1 C14 ? bmse000119 3 7 1 ? ? 75.118 ? ? ? 1 1 1 1 C15 ? bmse000119 3 7 1 ? ? 75.118 ? ? ? 1 1 1 1 C2 ? bmse000119 3 7 1 ? ? 75.118 ? ? ? 1 1 1 1 C3 ? bmse000119 3 7 1 ? ? 75.118 ? ? ? 1 1 1 1 C4 ? bmse000119 3 7 1 ? ? 75.118 ? ? ? 1 1 1 1 C5 ? bmse000119 3 8 1 ? ? 73.783 ? ? ? 1 1 1 1 C14 ? bmse000119 3 8 1 ? ? 73.783 ? ? ? 1 1 1 1 C15 ? bmse000119 3 8 1 ? ? 73.783 ? ? ? 1 1 1 1 C2 ? bmse000119 3 8 1 ? ? 73.783 ? ? ? 1 1 1 1 C3 ? bmse000119 3 8 1 ? ? 73.783 ? ? ? 1 1 1 1 C4 ? bmse000119 3 8 1 ? ? 73.783 ? ? ? 1 1 1 1 C5 ? bmse000119 3 9 1 ? ? 71.904 ? ? ? 1 1 1 1 C14 ? bmse000119 3 9 1 ? ? 71.904 ? ? ? 1 1 1 1 C15 ? bmse000119 3 9 1 ? ? 71.904 ? ? ? 1 1 1 1 C2 ? bmse000119 3 9 1 ? ? 71.904 ? ? ? 1 1 1 1 C3 ? bmse000119 3 9 1 ? ? 71.904 ? ? ? 1 1 1 1 C4 ? bmse000119 3 9 1 ? ? 71.904 ? ? ? 1 1 1 1 C5 ? bmse000119 3 10 1 ? ? 65.098 ? ? ? 1 1 1 1 C17 ? bmse000119 3 10 1 ? ? 65.098 ? ? ? 1 1 1 1 C22 ? bmse000119 3 10 1 ? ? 65.098 ? ? ? 1 1 1 1 C6 ? bmse000119 3 11 1 ? ? 63.991 ? ? ? 1 1 1 1 C17 ? bmse000119 3 11 1 ? ? 63.991 ? ? ? 1 1 1 1 C22 ? bmse000119 3 11 1 ? ? 63.991 ? ? ? 1 1 1 1 C6 ? bmse000119 3 12 1 ? ? 62.786 ? ? ? 1 1 1 1 C17 ? bmse000119 3 12 1 ? ? 62.786 ? ? ? 1 1 1 1 C22 ? bmse000119 3 12 1 ? ? 62.786 ? ? ? 1 1 1 1 C6 ? bmse000119 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 ? ? bmse000119 3 2 ? ? bmse000119 3 3 ? ? bmse000119 3 4 ? ? bmse000119 3 5 ? ? bmse000119 3 6 ? ? bmse000119 3 7 ? ? bmse000119 3 8 ? ? bmse000119 3 9 ? ? bmse000119 3 10 ? ? bmse000119 3 11 ? ? bmse000119 3 12 ? ? bmse000119 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 180874240 ? Height bmse000119 3 2 193554192 ? Height bmse000119 3 3 184830176 ? Height bmse000119 3 4 187173520 ? Height bmse000119 3 5 153899328 ? Height bmse000119 3 6 203927728 ? Height bmse000119 3 7 176852496 ? Height bmse000119 3 8 194692624 ? Height bmse000119 3 9 207372016 ? Height bmse000119 3 10 170050336 ? Height bmse000119 3 11 156643216 ? Height bmse000119 3 12 160562144 ? Height bmse000119 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 1 106.420 ? bmse000119 3 2 1 94.928 ? bmse000119 3 3 1 84.109 ? bmse000119 3 4 1 79.064 ? bmse000119 3 5 1 76.688 ? bmse000119 3 6 1 75.278 ? bmse000119 3 7 1 75.136 ? bmse000119 3 8 1 73.804 ? bmse000119 3 9 1 71.924 ? bmse000119 3 10 1 65.116 ? bmse000119 3 11 1 64.011 ? bmse000119 3 12 1 62.803 ? bmse000119 3 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 bmse000119 _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 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 ? ? bmse000119 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 ? ? bmse000119 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000119 4 2 ? ? bmse000119 4 3 ? ? bmse000119 4 4 ? ? bmse000119 4 5 ? ? bmse000119 4 6 ? ? bmse000119 4 7 ? ? bmse000119 4 8 ? ? bmse000119 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 94.905 ? ? ? ? bmse000119 4 2 1 84.088 ? ? ? ? bmse000119 4 3 1 79.042 ? ? ? ? bmse000119 4 4 1 76.668 ? ? ? ? bmse000119 4 5 1 75.257 ? ? ? ? bmse000119 4 6 1 75.115 ? ? ? ? bmse000119 4 7 1 73.783 ? ? ? ? bmse000119 4 8 1 71.903 ? ? ? ? bmse000119 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 ? ? 94.905 ? ? ? 1 1 1 1 C1 ? bmse000119 4 2 1 ? ? 84.088 ? ? ? 1 1 1 1 C16 ? bmse000119 4 3 1 ? ? 79.042 ? ? ? 1 1 1 1 C14 ? bmse000119 4 3 1 ? ? 79.042 ? ? ? 1 1 1 1 C15 ? bmse000119 4 3 1 ? ? 79.042 ? ? ? 1 1 1 1 C2 ? bmse000119 4 3 1 ? ? 79.042 ? ? ? 1 1 1 1 C3 ? bmse000119 4 3 1 ? ? 79.042 ? ? ? 1 1 1 1 C4 ? bmse000119 4 3 1 ? ? 79.042 ? ? ? 1 1 1 1 C5 ? bmse000119 4 4 1 ? ? 76.668 ? ? ? 1 1 1 1 C14 ? bmse000119 4 4 1 ? ? 76.668 ? ? ? 1 1 1 1 C15 ? bmse000119 4 4 1 ? ? 76.668 ? ? ? 1 1 1 1 C2 ? bmse000119 4 4 1 ? ? 76.668 ? ? ? 1 1 1 1 C3 ? bmse000119 4 4 1 ? ? 76.668 ? ? ? 1 1 1 1 C4 ? bmse000119 4 4 1 ? ? 76.668 ? ? ? 1 1 1 1 C5 ? bmse000119 4 5 1 ? ? 75.257 ? ? ? 1 1 1 1 C14 ? bmse000119 4 5 1 ? ? 75.257 ? ? ? 1 1 1 1 C15 ? bmse000119 4 5 1 ? ? 75.257 ? ? ? 1 1 1 1 C2 ? bmse000119 4 5 1 ? ? 75.257 ? ? ? 1 1 1 1 C3 ? bmse000119 4 5 1 ? ? 75.257 ? ? ? 1 1 1 1 C4 ? bmse000119 4 5 1 ? ? 75.257 ? ? ? 1 1 1 1 C5 ? bmse000119 4 6 1 ? ? 75.115 ? ? ? 1 1 1 1 C14 ? bmse000119 4 6 1 ? ? 75.115 ? ? ? 1 1 1 1 C15 ? bmse000119 4 6 1 ? ? 75.115 ? ? ? 1 1 1 1 C2 ? bmse000119 4 6 1 ? ? 75.115 ? ? ? 1 1 1 1 C3 ? bmse000119 4 6 1 ? ? 75.115 ? ? ? 1 1 1 1 C4 ? bmse000119 4 6 1 ? ? 75.115 ? ? ? 1 1 1 1 C5 ? bmse000119 4 7 1 ? ? 73.783 ? ? ? 1 1 1 1 C14 ? bmse000119 4 7 1 ? ? 73.783 ? ? ? 1 1 1 1 C15 ? bmse000119 4 7 1 ? ? 73.783 ? ? ? 1 1 1 1 C2 ? bmse000119 4 7 1 ? ? 73.783 ? ? ? 1 1 1 1 C3 ? bmse000119 4 7 1 ? ? 73.783 ? ? ? 1 1 1 1 C4 ? bmse000119 4 7 1 ? ? 73.783 ? ? ? 1 1 1 1 C5 ? bmse000119 4 8 1 ? ? 71.903 ? ? ? 1 1 1 1 C14 ? bmse000119 4 8 1 ? ? 71.903 ? ? ? 1 1 1 1 C15 ? bmse000119 4 8 1 ? ? 71.903 ? ? ? 1 1 1 1 C2 ? bmse000119 4 8 1 ? ? 71.903 ? ? ? 1 1 1 1 C3 ? bmse000119 4 8 1 ? ? 71.903 ? ? ? 1 1 1 1 C4 ? bmse000119 4 8 1 ? ? 71.903 ? ? ? 1 1 1 1 C5 ? bmse000119 4 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 bmse000119 _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 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 ? ? bmse000119 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 ? ? bmse000119 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000119 5 2 ? ? bmse000119 5 3 ? ? bmse000119 5 4 ? ? bmse000119 5 5 ? ? bmse000119 5 6 ? ? bmse000119 5 7 ? ? bmse000119 5 8 ? ? bmse000119 5 9 ? ? bmse000119 5 10 ? ? bmse000119 5 11 ? ? bmse000119 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 94.905 ? positive ? ? bmse000119 5 2 1 84.087 ? positive ? ? bmse000119 5 3 1 79.041 ? positive ? ? bmse000119 5 4 1 76.667 ? positive ? ? bmse000119 5 5 1 75.256 ? positive ? ? bmse000119 5 6 1 75.114 ? positive ? ? bmse000119 5 7 1 73.782 ? positive ? ? bmse000119 5 8 1 71.902 ? positive ? ? bmse000119 5 9 1 65.096 ? negative ? ? bmse000119 5 10 1 63.987 ? negative ? ? bmse000119 5 11 1 62.783 ? negative ? ? bmse000119 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 ? ? 94.905 ? ? ? 1 1 1 1 C1 ? bmse000119 5 2 1 ? ? 84.087 ? ? ? 1 1 1 1 C16 ? bmse000119 5 3 1 ? ? 79.041 ? ? ? 1 1 1 1 C14 ? bmse000119 5 3 1 ? ? 79.041 ? ? ? 1 1 1 1 C15 ? bmse000119 5 3 1 ? ? 79.041 ? ? ? 1 1 1 1 C2 ? bmse000119 5 3 1 ? ? 79.041 ? ? ? 1 1 1 1 C3 ? bmse000119 5 3 1 ? ? 79.041 ? ? ? 1 1 1 1 C4 ? bmse000119 5 3 1 ? ? 79.041 ? ? ? 1 1 1 1 C5 ? bmse000119 5 4 1 ? ? 76.667 ? ? ? 1 1 1 1 C14 ? bmse000119 5 4 1 ? ? 76.667 ? ? ? 1 1 1 1 C15 ? bmse000119 5 4 1 ? ? 76.667 ? ? ? 1 1 1 1 C2 ? bmse000119 5 4 1 ? ? 76.667 ? ? ? 1 1 1 1 C3 ? bmse000119 5 4 1 ? ? 76.667 ? ? ? 1 1 1 1 C4 ? bmse000119 5 4 1 ? ? 76.667 ? ? ? 1 1 1 1 C5 ? bmse000119 5 5 1 ? ? 75.256 ? ? ? 1 1 1 1 C14 ? bmse000119 5 5 1 ? ? 75.256 ? ? ? 1 1 1 1 C15 ? bmse000119 5 5 1 ? ? 75.256 ? ? ? 1 1 1 1 C2 ? bmse000119 5 5 1 ? ? 75.256 ? ? ? 1 1 1 1 C3 ? bmse000119 5 5 1 ? ? 75.256 ? ? ? 1 1 1 1 C4 ? bmse000119 5 5 1 ? ? 75.256 ? ? ? 1 1 1 1 C5 ? bmse000119 5 6 1 ? ? 75.114 ? ? ? 1 1 1 1 C14 ? bmse000119 5 6 1 ? ? 75.114 ? ? ? 1 1 1 1 C15 ? bmse000119 5 6 1 ? ? 75.114 ? ? ? 1 1 1 1 C2 ? bmse000119 5 6 1 ? ? 75.114 ? ? ? 1 1 1 1 C3 ? bmse000119 5 6 1 ? ? 75.114 ? ? ? 1 1 1 1 C4 ? bmse000119 5 6 1 ? ? 75.114 ? ? ? 1 1 1 1 C5 ? bmse000119 5 7 1 ? ? 73.782 ? ? ? 1 1 1 1 C14 ? bmse000119 5 7 1 ? ? 73.782 ? ? ? 1 1 1 1 C15 ? bmse000119 5 7 1 ? ? 73.782 ? ? ? 1 1 1 1 C2 ? bmse000119 5 7 1 ? ? 73.782 ? ? ? 1 1 1 1 C3 ? bmse000119 5 7 1 ? ? 73.782 ? ? ? 1 1 1 1 C4 ? bmse000119 5 7 1 ? ? 73.782 ? ? ? 1 1 1 1 C5 ? bmse000119 5 8 1 ? ? 71.902 ? ? ? 1 1 1 1 C14 ? bmse000119 5 8 1 ? ? 71.902 ? ? ? 1 1 1 1 C15 ? bmse000119 5 8 1 ? ? 71.902 ? ? ? 1 1 1 1 C2 ? bmse000119 5 8 1 ? ? 71.902 ? ? ? 1 1 1 1 C3 ? bmse000119 5 8 1 ? ? 71.902 ? ? ? 1 1 1 1 C4 ? bmse000119 5 8 1 ? ? 71.902 ? ? ? 1 1 1 1 C5 ? bmse000119 5 9 1 ? ? 65.096 ? ? ? 1 1 1 1 C17 ? bmse000119 5 9 1 ? ? 65.096 ? ? ? 1 1 1 1 C22 ? bmse000119 5 9 1 ? ? 65.096 ? ? ? 1 1 1 1 C6 ? bmse000119 5 10 1 ? ? 63.987 ? ? ? 1 1 1 1 C17 ? bmse000119 5 10 1 ? ? 63.987 ? ? ? 1 1 1 1 C22 ? bmse000119 5 10 1 ? ? 63.987 ? ? ? 1 1 1 1 C6 ? bmse000119 5 11 1 ? ? 62.783 ? ? ? 1 1 1 1 C17 ? bmse000119 5 11 1 ? ? 62.783 ? ? ? 1 1 1 1 C22 ? bmse000119 5 11 1 ? ? 62.783 ? ? ? 1 1 1 1 C6 ? bmse000119 5 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 bmse000119 _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 '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 ? ? bmse000119 6 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000119 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 ? ? bmse000119 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000119 6 2 ? ? bmse000119 6 3 ? ? bmse000119 6 4 ? ? bmse000119 6 5 ? ? bmse000119 6 6 ? ? bmse000119 6 7 ? ? bmse000119 6 8 ? ? bmse000119 6 9 ? ? bmse000119 6 10 ? ? bmse000119 6 11 ? ? bmse000119 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 5.403 ? ? ? 1JCH bmse000119 6 1 2 94.860 ? ? ? 1JCH bmse000119 6 2 1 3.879 ? ? ? 1JCH bmse000119 6 2 2 84.036 ? ? ? 1JCH bmse000119 6 3 1 4.208 ? ? ? 1JCH bmse000119 6 3 2 79.029 ? ? ? 1JCH bmse000119 6 4 1 4.041 ? ? ? 1JCH bmse000119 6 4 2 76.668 ? ? ? 1JCH bmse000119 6 5 1 3.751 ? ? ? 1JCH bmse000119 6 5 2 75.205 ? ? ? 1JCH bmse000119 6 6 1 3.831 ? ? ? 1JCH bmse000119 6 6 2 75.064 ? ? ? 1JCH bmse000119 6 7 1 3.546 ? ? ? 1JCH bmse000119 6 7 2 73.743 ? ? ? 1JCH bmse000119 6 8 1 3.461 ? ? ? 1JCH bmse000119 6 8 2 71.904 ? ? ? 1JCH bmse000119 6 9 1 3.811 ? ? ? 1JCH bmse000119 6 9 2 65.073 ? ? ? 1JCH bmse000119 6 10 1 3.664 ? ? ? 1JCH bmse000119 6 10 2 63.954 ? ? ? 1JCH bmse000119 6 11 1 3.807 ? ? ? 1JCH bmse000119 6 11 2 62.729 ? ? ? 1JCH bmse000119 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 ? ? 5.403 ? ? ? 1 1 1 1 H24 ? bmse000119 6 1 2 ? ? 94.860 ? ? ? 1 1 1 1 C1 ? bmse000119 6 2 1 ? ? 3.879 ? ? ? 1 1 1 1 H37 ? bmse000119 6 2 2 ? ? 84.036 ? ? ? 1 1 1 1 C16 ? bmse000119 6 3 1 ? ? 4.208 ? ? ? 1 1 1 1 H25 ? bmse000119 6 3 1 ? ? 4.208 ? ? ? 1 1 1 1 H26 ? bmse000119 6 3 1 ? ? 4.208 ? ? ? 1 1 1 1 H27 ? bmse000119 6 3 1 ? ? 4.208 ? ? ? 1 1 1 1 H28 ? bmse000119 6 3 1 ? ? 4.208 ? ? ? 1 1 1 1 H35 ? bmse000119 6 3 1 ? ? 4.208 ? ? ? 1 1 1 1 H36 ? bmse000119 6 3 2 ? ? 79.029 ? ? ? 1 1 1 1 C14 ? bmse000119 6 3 2 ? ? 79.029 ? ? ? 1 1 1 1 C15 ? bmse000119 6 3 2 ? ? 79.029 ? ? ? 1 1 1 1 C2 ? bmse000119 6 3 2 ? ? 79.029 ? ? ? 1 1 1 1 C3 ? bmse000119 6 3 2 ? ? 79.029 ? ? ? 1 1 1 1 C4 ? bmse000119 6 3 2 ? ? 79.029 ? ? ? 1 1 1 1 C5 ? bmse000119 6 4 1 ? ? 4.041 ? ? ? 1 1 1 1 H25 ? bmse000119 6 4 1 ? ? 4.041 ? ? ? 1 1 1 1 H26 ? bmse000119 6 4 1 ? ? 4.041 ? ? ? 1 1 1 1 H27 ? bmse000119 6 4 1 ? ? 4.041 ? ? ? 1 1 1 1 H28 ? bmse000119 6 4 1 ? ? 4.041 ? ? ? 1 1 1 1 H35 ? bmse000119 6 4 1 ? ? 4.041 ? ? ? 1 1 1 1 H36 ? bmse000119 6 4 2 ? ? 76.668 ? ? ? 1 1 1 1 C14 ? bmse000119 6 4 2 ? ? 76.668 ? ? ? 1 1 1 1 C15 ? bmse000119 6 4 2 ? ? 76.668 ? ? ? 1 1 1 1 C2 ? bmse000119 6 4 2 ? ? 76.668 ? ? ? 1 1 1 1 C3 ? bmse000119 6 4 2 ? ? 76.668 ? ? ? 1 1 1 1 C4 ? bmse000119 6 4 2 ? ? 76.668 ? ? ? 1 1 1 1 C5 ? bmse000119 6 5 1 ? ? 3.751 ? ? ? 1 1 1 1 H25 ? bmse000119 6 5 1 ? ? 3.751 ? ? ? 1 1 1 1 H26 ? bmse000119 6 5 1 ? ? 3.751 ? ? ? 1 1 1 1 H27 ? bmse000119 6 5 1 ? ? 3.751 ? ? ? 1 1 1 1 H28 ? bmse000119 6 5 1 ? ? 3.751 ? ? ? 1 1 1 1 H35 ? bmse000119 6 5 1 ? ? 3.751 ? ? ? 1 1 1 1 H36 ? bmse000119 6 5 2 ? ? 75.205 ? ? ? 1 1 1 1 C14 ? bmse000119 6 5 2 ? ? 75.205 ? ? ? 1 1 1 1 C15 ? bmse000119 6 5 2 ? ? 75.205 ? ? ? 1 1 1 1 C2 ? bmse000119 6 5 2 ? ? 75.205 ? ? ? 1 1 1 1 C3 ? bmse000119 6 5 2 ? ? 75.205 ? ? ? 1 1 1 1 C4 ? bmse000119 6 5 2 ? ? 75.205 ? ? ? 1 1 1 1 C5 ? bmse000119 6 6 1 ? ? 3.831 ? ? ? 1 1 1 1 H25 ? bmse000119 6 6 1 ? ? 3.831 ? ? ? 1 1 1 1 H26 ? bmse000119 6 6 1 ? ? 3.831 ? ? ? 1 1 1 1 H27 ? bmse000119 6 6 1 ? ? 3.831 ? ? ? 1 1 1 1 H28 ? bmse000119 6 6 1 ? ? 3.831 ? ? ? 1 1 1 1 H35 ? bmse000119 6 6 1 ? ? 3.831 ? ? ? 1 1 1 1 H36 ? bmse000119 6 6 2 ? ? 75.064 ? ? ? 1 1 1 1 C14 ? bmse000119 6 6 2 ? ? 75.064 ? ? ? 1 1 1 1 C15 ? bmse000119 6 6 2 ? ? 75.064 ? ? ? 1 1 1 1 C2 ? bmse000119 6 6 2 ? ? 75.064 ? ? ? 1 1 1 1 C3 ? bmse000119 6 6 2 ? ? 75.064 ? ? ? 1 1 1 1 C4 ? bmse000119 6 6 2 ? ? 75.064 ? ? ? 1 1 1 1 C5 ? bmse000119 6 7 1 ? ? 3.546 ? ? ? 1 1 1 1 H25 ? bmse000119 6 7 1 ? ? 3.546 ? ? ? 1 1 1 1 H26 ? bmse000119 6 7 1 ? ? 3.546 ? ? ? 1 1 1 1 H27 ? bmse000119 6 7 1 ? ? 3.546 ? ? ? 1 1 1 1 H28 ? bmse000119 6 7 1 ? ? 3.546 ? ? ? 1 1 1 1 H35 ? bmse000119 6 7 1 ? ? 3.546 ? ? ? 1 1 1 1 H36 ? bmse000119 6 7 2 ? ? 73.743 ? ? ? 1 1 1 1 C14 ? bmse000119 6 7 2 ? ? 73.743 ? ? ? 1 1 1 1 C15 ? bmse000119 6 7 2 ? ? 73.743 ? ? ? 1 1 1 1 C2 ? bmse000119 6 7 2 ? ? 73.743 ? ? ? 1 1 1 1 C3 ? bmse000119 6 7 2 ? ? 73.743 ? ? ? 1 1 1 1 C4 ? bmse000119 6 7 2 ? ? 73.743 ? ? ? 1 1 1 1 C5 ? bmse000119 6 8 1 ? ? 3.461 ? ? ? 1 1 1 1 H25 ? bmse000119 6 8 1 ? ? 3.461 ? ? ? 1 1 1 1 H26 ? bmse000119 6 8 1 ? ? 3.461 ? ? ? 1 1 1 1 H27 ? bmse000119 6 8 1 ? ? 3.461 ? ? ? 1 1 1 1 H28 ? bmse000119 6 8 1 ? ? 3.461 ? ? ? 1 1 1 1 H35 ? bmse000119 6 8 1 ? ? 3.461 ? ? ? 1 1 1 1 H36 ? bmse000119 6 8 2 ? ? 71.904 ? ? ? 1 1 1 1 C14 ? bmse000119 6 8 2 ? ? 71.904 ? ? ? 1 1 1 1 C15 ? bmse000119 6 8 2 ? ? 71.904 ? ? ? 1 1 1 1 C2 ? bmse000119 6 8 2 ? ? 71.904 ? ? ? 1 1 1 1 C3 ? bmse000119 6 8 2 ? ? 71.904 ? ? ? 1 1 1 1 C4 ? bmse000119 6 8 2 ? ? 71.904 ? ? ? 1 1 1 1 C5 ? bmse000119 6 9 1 ? ? 3.811 ? ? ? 1 1 1 1 H29 ? bmse000119 6 9 1 ? ? 3.811 ? ? ? 1 1 1 1 H30 ? bmse000119 6 9 1 ? ? 3.811 ? ? ? 1 1 1 1 H38 ? bmse000119 6 9 1 ? ? 3.811 ? ? ? 1 1 1 1 H39 ? bmse000119 6 9 1 ? ? 3.811 ? ? ? 1 1 1 1 H43 ? bmse000119 6 9 1 ? ? 3.811 ? ? ? 1 1 1 1 H44 ? bmse000119 6 9 2 ? ? 65.073 ? ? ? 1 1 1 1 C17 ? bmse000119 6 9 2 ? ? 65.073 ? ? ? 1 1 1 1 C22 ? bmse000119 6 9 2 ? ? 65.073 ? ? ? 1 1 1 1 C6 ? bmse000119 6 10 1 ? ? 3.664 ? ? ? 1 1 1 1 H29 ? bmse000119 6 10 1 ? ? 3.664 ? ? ? 1 1 1 1 H30 ? bmse000119 6 10 1 ? ? 3.664 ? ? ? 1 1 1 1 H38 ? bmse000119 6 10 1 ? ? 3.664 ? ? ? 1 1 1 1 H39 ? bmse000119 6 10 1 ? ? 3.664 ? ? ? 1 1 1 1 H43 ? bmse000119 6 10 1 ? ? 3.664 ? ? ? 1 1 1 1 H44 ? bmse000119 6 10 2 ? ? 63.954 ? ? ? 1 1 1 1 C17 ? bmse000119 6 10 2 ? ? 63.954 ? ? ? 1 1 1 1 C22 ? bmse000119 6 10 2 ? ? 63.954 ? ? ? 1 1 1 1 C6 ? bmse000119 6 11 1 ? ? 3.807 ? ? ? 1 1 1 1 H29 ? bmse000119 6 11 1 ? ? 3.807 ? ? ? 1 1 1 1 H30 ? bmse000119 6 11 1 ? ? 3.807 ? ? ? 1 1 1 1 H38 ? bmse000119 6 11 1 ? ? 3.807 ? ? ? 1 1 1 1 H39 ? bmse000119 6 11 1 ? ? 3.807 ? ? ? 1 1 1 1 H43 ? bmse000119 6 11 1 ? ? 3.807 ? ? ? 1 1 1 1 H44 ? bmse000119 6 11 2 ? ? 62.729 ? ? ? 1 1 1 1 C17 ? bmse000119 6 11 2 ? ? 62.729 ? ? ? 1 1 1 1 C22 ? bmse000119 6 11 2 ? ? 62.729 ? ? ? 1 1 1 1 C6 ? bmse000119 6 stop_ save_