data_bmse000221 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000221 _Entry.Title raffinose _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 raffinose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000221 2 Ian Lewis ? ? bmse000221 3 Francisca Jofre ? ? bmse000221 4 Mark Anderson E. ? bmse000221 5 John Markley L. ? bmse000221 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 bmse000221 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000221 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 7 bmse000221 "1H chemical shifts" 10 bmse000221 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" bmse000221 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000221 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000221 4 2007-10-24 2007-10-24 update Author "Transitions and assignments provided by Francisca Jofre" bmse000221 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000221 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000221 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000221 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000221 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000221 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000221 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000221 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000221 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000221 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000221 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000221 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000221 17 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from raffinose for database consistency" bmse000221 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000221 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165032 to database loop" bmse000221 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000221 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000221 _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. ? bmse000221 1 2 T. Barrett T. ? ? bmse000221 1 3 D. Benson D. A. ? bmse000221 1 4 S. Bryant S. H. ? bmse000221 1 5 K. Canese K. ? ? bmse000221 1 6 V. Chetvenin V. ? ? bmse000221 1 7 D. Church D. M. ? bmse000221 1 8 M. DiCuccio M. ? ? bmse000221 1 9 R. Edgar R. ? ? bmse000221 1 10 S. Federhen S. ? ? bmse000221 1 11 L. Geer L. Y. ? bmse000221 1 12 W. Helmberg W. ? ? bmse000221 1 13 Y. Kapustin Y. ? ? bmse000221 1 14 D. Kenton D. L. ? bmse000221 1 15 O. Khovayko O. ? ? bmse000221 1 16 D. Lipman D. J. ? bmse000221 1 17 T. Madden T. L. ? bmse000221 1 18 D. Maglott D. R. ? bmse000221 1 19 J. Ostell J. ? ? bmse000221 1 20 K. Pruitt K. D. ? bmse000221 1 21 G. Schuler G. D. ? bmse000221 1 22 L. Schriml L. M. ? bmse000221 1 23 E. Sequeira E. ? ? bmse000221 1 24 S. Sherry S. T. ? bmse000221 1 25 K. Sirotkin K. ? ? bmse000221 1 26 A. Souvorov A. ? ? bmse000221 1 27 G. Starchenko G. ? ? bmse000221 1 28 T. Suzek T. O. ? bmse000221 1 29 R. Tatusov R. ? ? bmse000221 1 30 T. Tatusova T. A. ? bmse000221 1 31 L. Bagner L. ? ? bmse000221 1 32 E. Yaschenko E. ? ? bmse000221 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000221 _Assembly.ID 1 _Assembly.Name Raffinose _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 raffinose 1 $raffinose yes native no no . . . bmse000221 1 stop_ save_ save_raffinose _Entity.Sf_category entity _Entity.Sf_framecode raffinose _Entity.Entry_ID bmse000221 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name raffinose _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 bmse000221 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 bmse000221 _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 $raffinose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000221 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 bmse000221 _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 $raffinose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000221 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000221 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Raffinose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/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 'C18 H32 O16' _Chem_comp.Formula_weight 504.4370800000 _Chem_comp.Formula_mono_iso_wt_nat 504.169034981 _Chem_comp.Formula_mono_iso_wt_13C 522.229422061 _Chem_comp.Formula_mono_iso_wt_15N 504.169034981 _Chem_comp.Formula_mono_iso_wt_13C_15N 522.229422061 _Chem_comp.Image_file_name standards/raffinose/lit/3775.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/raffinose/lit/3775.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 Melitriose synonym bmse000221 1 6G-alpha-D-galactosylsucrose synonym bmse000221 1 Gossypose synonym bmse000221 1 Melitose synonym bmse000221 1 Raffinose synonym bmse000221 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol ; IUPAC bmse000221 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000221 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000221 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000221 1 ; (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol ; IUPAC_SYSTEMATIC bmse000221 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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O ; bmse000221 1 canonical C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O bmse000221 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 ? ? ? ? 10.3312 0.7306 bmse000221 1 O2 O ? ? ? ? 10.3312 -0.2694 bmse000221 1 O3 O ? ? ? ? 9.3312 0.7306 bmse000221 1 C4 C ? ? ? ? 10.6402 1.6816 bmse000221 1 C5 C ? ? ? ? 11.2822 0.4216 bmse000221 1 C6 C ? ? ? ? 9.4651 -0.7694 bmse000221 1 C7 C ? ? ? ? 9.0221 1.6816 bmse000221 1 C8 C ? ? ? ? 9.8312 2.2694 bmse000221 1 O9 O ? ? ? ? 11.5912 1.9907 bmse000221 1 O10 O ? ? ? ? 12.0254 1.0907 bmse000221 1 O11 O ? ? ? ? 8.5991 -0.2694 bmse000221 1 C12 C ? ? ? ? 9.4651 -1.7694 bmse000221 1 C13 C ? ? ? ? 8.0711 1.9907 bmse000221 1 O14 O ? ? ? ? 9.8312 3.2694 bmse000221 1 C15 C ? ? ? ? 7.7331 -0.7694 bmse000221 1 C16 C ? ? ? ? 8.5991 -2.2694 bmse000221 1 O17 O ? ? ? ? 10.3312 -2.2694 bmse000221 1 O18 O ? ? ? ? 7.8632 2.9688 bmse000221 1 C19 C ? ? ? ? 6.8671 -0.2694 bmse000221 1 C20 C ? ? ? ? 7.7331 -1.7694 bmse000221 1 O21 O ? ? ? ? 8.5991 -3.2694 bmse000221 1 O22 O ? ? ? ? 6.0010 -0.7694 bmse000221 1 O23 O ? ? ? ? 6.8671 -2.2694 bmse000221 1 C24 C ? ? ? ? 5.1350 -0.2694 bmse000221 1 O25 O ? ? ? ? 4.2690 -0.7694 bmse000221 1 C26 C ? ? ? ? 5.1350 0.7306 bmse000221 1 C27 C ? ? ? ? 3.4030 -0.2694 bmse000221 1 C28 C ? ? ? ? 4.2690 1.2306 bmse000221 1 O29 O ? ? ? ? 6.0010 1.2306 bmse000221 1 C30 C ? ? ? ? 3.4030 0.7306 bmse000221 1 C31 C ? ? ? ? 2.5369 -0.7694 bmse000221 1 O32 O ? ? ? ? 4.2690 2.2306 bmse000221 1 O33 O ? ? ? ? 2.5369 1.2306 bmse000221 1 O34 O ? ? ? ? 2.5369 -1.7694 bmse000221 1 H35 H ? ? ? ? 11.0786 1.2432 bmse000221 1 H36 H ? ? ? ? 10.9911 -0.1259 bmse000221 1 H37 H ? ? ? ? 11.7708 0.0399 bmse000221 1 H38 H ? ? ? ? 10.0021 -1.0794 bmse000221 1 H39 H ? ? ? ? 8.5837 1.2432 bmse000221 1 H40 H ? ? ? ? 10.3836 2.5509 bmse000221 1 H41 H ? ? ? ? 11.7201 2.5971 bmse000221 1 H42 H ? ? ? ? 12.6150 0.8991 bmse000221 1 H43 H ? ? ? ? 10.0021 -1.4594 bmse000221 1 H44 H ? ? ? ? 7.4515 1.9690 bmse000221 1 H45 H ? ? ? ? 7.9848 1.3767 bmse000221 1 H46 H ? ? ? ? 10.3681 3.5794 bmse000221 1 H47 H ? ? ? ? 7.7331 -0.1494 bmse000221 1 H48 H ? ? ? ? 8.0622 -2.5794 bmse000221 1 H49 H ? ? ? ? 10.3312 -2.8894 bmse000221 1 H50 H ? ? ? ? 7.2735 3.1604 bmse000221 1 H51 H ? ? ? ? 7.2656 0.2055 bmse000221 1 H52 H ? ? ? ? 6.4685 0.2055 bmse000221 1 H53 H ? ? ? ? 7.7331 -2.3894 bmse000221 1 H54 H ? ? ? ? 8.0622 -3.5794 bmse000221 1 H55 H ? ? ? ? 6.8671 -2.8894 bmse000221 1 H56 H ? ? ? ? 5.6719 0.0406 bmse000221 1 H57 H ? ? ? ? 5.1350 1.3506 bmse000221 1 H58 H ? ? ? ? 3.4030 -0.8894 bmse000221 1 H59 H ? ? ? ? 4.8059 1.5406 bmse000221 1 H60 H ? ? ? ? 6.0010 1.8506 bmse000221 1 H61 H ? ? ? ? 3.4030 1.3506 bmse000221 1 H62 H ? ? ? ? 2.3249 -0.1868 bmse000221 1 H63 H ? ? ? ? 1.9264 -0.8771 bmse000221 1 H64 H ? ? ? ? 3.7321 2.5406 bmse000221 1 H65 H ? ? ? ? 2.0000 0.9206 bmse000221 1 H66 H ? ? ? ? 2.0000 -2.0794 bmse000221 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 bmse000221 1 O2 O2 BMRB bmse000221 1 O3 O3 BMRB bmse000221 1 C4 C4 BMRB bmse000221 1 C5 C5 BMRB bmse000221 1 C6 C6 BMRB bmse000221 1 C7 C7 BMRB bmse000221 1 C8 C8 BMRB bmse000221 1 O9 O9 BMRB bmse000221 1 O10 O10 BMRB bmse000221 1 O11 O11 BMRB bmse000221 1 C12 C12 BMRB bmse000221 1 C13 C13 BMRB bmse000221 1 O14 O14 BMRB bmse000221 1 C15 C15 BMRB bmse000221 1 C16 C16 BMRB bmse000221 1 O17 O17 BMRB bmse000221 1 O18 O18 BMRB bmse000221 1 C19 C19 BMRB bmse000221 1 C20 C20 BMRB bmse000221 1 O21 O21 BMRB bmse000221 1 O22 O22 BMRB bmse000221 1 O23 O23 BMRB bmse000221 1 C24 C24 BMRB bmse000221 1 O25 O25 BMRB bmse000221 1 C26 C26 BMRB bmse000221 1 C27 C27 BMRB bmse000221 1 C28 C28 BMRB bmse000221 1 O29 O29 BMRB bmse000221 1 C30 C30 BMRB bmse000221 1 C31 C31 BMRB bmse000221 1 O32 O32 BMRB bmse000221 1 O33 O33 BMRB bmse000221 1 O34 O34 BMRB bmse000221 1 H35 H35 BMRB bmse000221 1 H36 H36 BMRB bmse000221 1 H37 H37 BMRB bmse000221 1 H38 H38 BMRB bmse000221 1 H39 H39 BMRB bmse000221 1 H40 H40 BMRB bmse000221 1 H41 H41 BMRB bmse000221 1 H42 H42 BMRB bmse000221 1 H43 H43 BMRB bmse000221 1 H44 H44 BMRB bmse000221 1 H45 H45 BMRB bmse000221 1 H46 H46 BMRB bmse000221 1 H47 H47 BMRB bmse000221 1 H48 H48 BMRB bmse000221 1 H49 H49 BMRB bmse000221 1 H50 H50 BMRB bmse000221 1 H51 H51 BMRB bmse000221 1 H52 H52 BMRB bmse000221 1 H53 H53 BMRB bmse000221 1 H54 H54 BMRB bmse000221 1 H55 H55 BMRB bmse000221 1 H56 H56 BMRB bmse000221 1 H57 H57 BMRB bmse000221 1 H58 H58 BMRB bmse000221 1 H59 H59 BMRB bmse000221 1 H60 H60 BMRB bmse000221 1 H61 H61 BMRB bmse000221 1 H62 H62 BMRB bmse000221 1 H63 H63 BMRB bmse000221 1 H64 H64 BMRB bmse000221 1 H65 H65 BMRB bmse000221 1 H66 H66 BMRB bmse000221 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 O2 ? bmse000221 1 2 covalent SING C1 O3 ? bmse000221 1 3 covalent SING C1 C4 ? bmse000221 1 4 covalent SING C1 C5 ? bmse000221 1 5 covalent SING O2 C6 ? bmse000221 1 6 covalent SING O3 C7 ? bmse000221 1 7 covalent SING C4 C8 ? bmse000221 1 8 covalent SING C4 O9 ? bmse000221 1 9 covalent SING C4 H35 ? bmse000221 1 10 covalent SING C5 O10 ? bmse000221 1 11 covalent SING C5 H36 ? bmse000221 1 12 covalent SING C5 H37 ? bmse000221 1 13 covalent SING C6 O11 ? bmse000221 1 14 covalent SING C6 C12 ? bmse000221 1 15 covalent SING C6 H38 ? bmse000221 1 16 covalent SING C7 C8 ? bmse000221 1 17 covalent SING C7 C13 ? bmse000221 1 18 covalent SING C7 H39 ? bmse000221 1 19 covalent SING C8 O14 ? bmse000221 1 20 covalent SING C8 H40 ? bmse000221 1 21 covalent SING O9 H41 ? bmse000221 1 22 covalent SING O10 H42 ? bmse000221 1 23 covalent SING O11 C15 ? bmse000221 1 24 covalent SING C12 C16 ? bmse000221 1 25 covalent SING C12 O17 ? bmse000221 1 26 covalent SING C12 H43 ? bmse000221 1 27 covalent SING C13 O18 ? bmse000221 1 28 covalent SING C13 H44 ? bmse000221 1 29 covalent SING C13 H45 ? bmse000221 1 30 covalent SING O14 H46 ? bmse000221 1 31 covalent SING C15 C19 ? bmse000221 1 32 covalent SING C15 C20 ? bmse000221 1 33 covalent SING C15 H47 ? bmse000221 1 34 covalent SING C16 C20 ? bmse000221 1 35 covalent SING C16 O21 ? bmse000221 1 36 covalent SING C16 H48 ? bmse000221 1 37 covalent SING O17 H49 ? bmse000221 1 38 covalent SING O18 H50 ? bmse000221 1 39 covalent SING C19 O22 ? bmse000221 1 40 covalent SING C19 H51 ? bmse000221 1 41 covalent SING C19 H52 ? bmse000221 1 42 covalent SING C20 O23 ? bmse000221 1 43 covalent SING C20 H53 ? bmse000221 1 44 covalent SING O21 H54 ? bmse000221 1 45 covalent SING C24 O22 ? bmse000221 1 46 covalent SING O23 H55 ? bmse000221 1 47 covalent SING C24 O25 ? bmse000221 1 48 covalent SING C24 C26 ? bmse000221 1 49 covalent SING C24 H56 ? bmse000221 1 50 covalent SING O25 C27 ? bmse000221 1 51 covalent SING C26 C28 ? bmse000221 1 52 covalent SING C26 O29 ? bmse000221 1 53 covalent SING C26 H57 ? bmse000221 1 54 covalent SING C27 C30 ? bmse000221 1 55 covalent SING C27 C31 ? bmse000221 1 56 covalent SING C27 H58 ? bmse000221 1 57 covalent SING C28 C30 ? bmse000221 1 58 covalent SING C28 O32 ? bmse000221 1 59 covalent SING C28 H59 ? bmse000221 1 60 covalent SING O29 H60 ? bmse000221 1 61 covalent SING C30 O33 ? bmse000221 1 62 covalent SING C30 H61 ? bmse000221 1 63 covalent SING C31 O34 ? bmse000221 1 64 covalent SING C31 H62 ? bmse000221 1 65 covalent SING C31 H63 ? bmse000221 1 66 covalent SING O32 H64 ? bmse000221 1 67 covalent SING O33 H65 ? bmse000221 1 68 covalent SING O34 H66 ? bmse000221 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 85165032 sid ? Raffinose ? "matching entry" ? bmse000221 1 no PubChem 3775 sid ? Raffinose ? "matching entry" ? bmse000221 1 no PubChem 439242 cid ? Raffinose ? "matching entry" ? bmse000221 1 no KEGG C00492 "compound ID" ? Raffinose ? "matching entry" ? bmse000221 1 no "CAS Registry" 512-69-6 "registry number" ? Raffinose ? "matching entry" ? bmse000221 1 no CHEBI 16634 ? ? Raffinose ? "matching entry" ? bmse000221 1 no PDB RAF "Chemical Component" ? Raffinose ? "matching entry" ? bmse000221 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 bmse000221 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000221 _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 Raffinose "natural abundance" 1 $raffinose ? Solute 100 ? ? mM ? "Eastman Kodak" "raffinose hydrate" 2425 bmse000221 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000221 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000221 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000221 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000221 1 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 bmse000221 _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 bmse000221 1 temperature 298 ? K bmse000221 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000221 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000221 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000221 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000221 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000221 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000221 2 Processing bmse000221 2 "Data analysis" bmse000221 2 "Peak picking" bmse000221 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000221 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000221 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000221 3 "Peak picking" bmse000221 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000221 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000221 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000221 4 "Peak picking" bmse000221 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000221 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000221 _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" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000221 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000221 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000221 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000221 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000221 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000221 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/raffinose/nmr/bmse000221/1H/* "Time-domain (raw spectral data)" ? bmse000221 1 1 standards/raffinose/nmr/bmse000221/peak_lists/1H.list "Peak lists" ? bmse000221 1 1 standards/raffinose/nmr/bmse000221/spectra_png/1H.png "Spectral image" ? bmse000221 1 2 standards/raffinose/nmr/bmse000221/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000221 1 2 standards/raffinose/nmr/bmse000221/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000221 1 3 standards/raffinose/nmr/bmse000221/13C/* "Time-domain (raw spectral data)" ? bmse000221 1 3 standards/raffinose/nmr/bmse000221/peak_lists/13C.list "Peak lists" ? bmse000221 1 3 standards/raffinose/nmr/bmse000221/spectra_png/13C.png "Spectral image" ? bmse000221 1 4 standards/raffinose/nmr/bmse000221/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000221 1 4 standards/raffinose/nmr/bmse000221/peak_lists/DEPT_90.list "Peak lists" ? bmse000221 1 4 standards/raffinose/nmr/bmse000221/spectra_png/DEPT_90.png "Spectral image" ? bmse000221 1 5 standards/raffinose/nmr/bmse000221/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000221 1 5 standards/raffinose/nmr/bmse000221/peak_lists/DEPT_135.list "Peak lists" ? bmse000221 1 5 standards/raffinose/nmr/bmse000221/spectra_png/DEPT_135.png "Spectral image" ? bmse000221 1 6 standards/raffinose/nmr/bmse000221/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000221 1 6 standards/raffinose/nmr/bmse000221/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000221 1 6 standards/raffinose/nmr/bmse000221/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000221 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 bmse000221 _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 ? ? ? bmse000221 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000221 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 bmse000221 _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" 1 $sample_1 bmse000221 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000221 1 3 "1D 13C" 1 $sample_1 bmse000221 1 4 "1D DEPT90" 1 $sample_1 bmse000221 1 5 "1D DEPT135" 1 $sample_1 bmse000221 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000221 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_2 ? ? bmse000221 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 13 106.499 ? ? 1 ? ? ? C1 ? bmse000221 1 2 1 1 1 C5 C 13 65.174 ? ? 4 ? ? ? C5 ? bmse000221 1 3 1 1 1 C6 C 13 101.162 ? ? 4 ? ? ? C6 ? bmse000221 1 4 1 1 1 C13 C 13 64.061 ? ? 4 ? ? ? C13 ? bmse000221 1 5 1 1 1 C19 C 13 68.561 ? ? 1 ? ? ? C19 ? bmse000221 1 6 1 1 1 C24 C 13 94.810 ? ? 4 ? ? ? C24 ? bmse000221 1 7 1 1 1 C31 C 13 63.806 ? ? 4 ? ? ? C31 ? bmse000221 1 8 1 1 1 H36 H 1 3.773 ? ? 4 ? ? ? H36 ? bmse000221 1 9 1 1 1 H37 H 1 3.735 ? ? 4 ? ? ? H37 ? bmse000221 1 10 1 1 1 H38 H 1 5.417 ? ? 4 ? ? ? H38 ? bmse000221 1 11 1 1 1 H44 H 1 3.554 ? ? 4 ? ? ? H44 ? bmse000221 1 12 1 1 1 H45 H 1 3.773 ? ? 4 ? ? ? H45 ? bmse000221 1 13 1 1 1 H51 H 1 4.032 ? ? 1 ? ? ? H51 ? bmse000221 1 14 1 1 1 H52 H 1 4.032 ? ? 1 ? ? ? H52 ? bmse000221 1 15 1 1 1 H56 H 1 4.984 ? ? 4 ? ? ? H56 ? bmse000221 1 16 1 1 1 H62 H 1 3.735 ? ? 4 ? ? ? H62 ? bmse000221 1 17 1 1 1 H63 H 1 3.554 ? ? 4 ? ? ? H63 ? bmse000221 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 bmse000221 1 1 6 bmse000221 1 2 8 bmse000221 1 2 9 bmse000221 1 2 11 bmse000221 1 2 12 bmse000221 1 2 16 bmse000221 1 2 17 bmse000221 1 3 2 bmse000221 1 3 4 bmse000221 1 3 7 bmse000221 1 4 10 bmse000221 1 4 15 bmse000221 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 bmse000221 _Spectral_peak_list.ID 1 _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 1 _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" ? 4807.69230769231 ? ? bmse000221 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_2 ? ? bmse000221 1 2 $software_4 ? ? bmse000221 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000221 1 2 ? ? bmse000221 1 3 ? ? bmse000221 1 4 ? ? bmse000221 1 5 ? ? bmse000221 1 6 ? ? bmse000221 1 7 ? ? bmse000221 1 8 ? ? bmse000221 1 9 ? ? bmse000221 1 10 ? ? bmse000221 1 11 ? ? bmse000221 1 12 ? ? bmse000221 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.417 ? d bmse000221 1 2 1 4.984 ? d bmse000221 1 3 1 4.214 ? d bmse000221 1 4 1 4.032 ? m bmse000221 1 5 1 3.946 ? t bmse000221 1 6 1 3.885 ? m bmse000221 1 7 1 3.823 ? m bmse000221 1 8 1 3.79 ? s bmse000221 1 9 1 3.773 ? s bmse000221 1 10 1 3.735 ? d bmse000221 1 11 1 3.662 ? s bmse000221 1 12 1 3.554 ? m bmse000221 1 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_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 ? ? 5.417 ? ? ? 1 1 1 H56 4 bmse000221 1 1 1 ? ? 5.417 ? ? ? 1 1 1 H38 4 bmse000221 1 2 1 ? ? 4.984 ? ? ? 1 1 1 H56 4 bmse000221 1 2 1 ? ? 4.984 ? ? ? 1 1 1 H38 4 bmse000221 1 4 1 ? ? 4.032 ? ? ? 1 1 1 H51 1 bmse000221 1 4 1 ? ? 4.032 ? ? ? 1 1 1 H52 1 bmse000221 1 9 1 ? ? 3.773 ? ? ? 1 1 1 H36 4 bmse000221 1 9 1 ? ? 3.773 ? ? ? 1 1 1 H37 4 bmse000221 1 9 1 ? ? 3.773 ? ? ? 1 1 1 H44 4 bmse000221 1 9 1 ? ? 3.773 ? ? ? 1 1 1 H45 4 bmse000221 1 9 1 ? ? 3.773 ? ? ? 1 1 1 H62 4 bmse000221 1 9 1 ? ? 3.773 ? ? ? 1 1 1 H63 4 bmse000221 1 10 1 ? ? 3.735 ? ? ? 1 1 1 H36 4 bmse000221 1 10 1 ? ? 3.735 ? ? ? 1 1 1 H37 4 bmse000221 1 10 1 ? ? 3.735 ? ? ? 1 1 1 H44 4 bmse000221 1 10 1 ? ? 3.735 ? ? ? 1 1 1 H45 4 bmse000221 1 10 1 ? ? 3.735 ? ? ? 1 1 1 H62 4 bmse000221 1 10 1 ? ? 3.735 ? ? ? 1 1 1 H63 4 bmse000221 1 11 1 ? ? 3.662 ? ? ? 1 1 1 H51 1 bmse000221 1 11 1 ? ? 3.662 ? ? ? 1 1 1 H52 1 bmse000221 1 12 1 ? ? 3.554 ? ? ? 1 1 1 H36 4 bmse000221 1 12 1 ? ? 3.554 ? ? ? 1 1 1 H37 4 bmse000221 1 12 1 ? ? 3.554 ? ? ? 1 1 1 H44 4 bmse000221 1 12 1 ? ? 3.554 ? ? ? 1 1 1 H45 4 bmse000221 1 12 1 ? ? 3.554 ? ? ? 1 1 1 H62 4 bmse000221 1 12 1 ? ? 3.554 ? ? ? 1 1 1 H63 4 bmse000221 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 ? ? bmse000221 1 2 ? ? bmse000221 1 3 ? ? bmse000221 1 4 ? ? bmse000221 1 5 ? ? bmse000221 1 6 ? ? bmse000221 1 7 ? ? bmse000221 1 8 ? ? bmse000221 1 9 ? ? bmse000221 1 10 ? ? bmse000221 1 11 ? ? bmse000221 1 12 ? ? bmse000221 1 13 ? ? bmse000221 1 14 ? ? bmse000221 1 15 ? ? bmse000221 1 16 ? ? bmse000221 1 17 ? ? bmse000221 1 18 ? ? bmse000221 1 19 ? ? bmse000221 1 20 ? ? bmse000221 1 21 ? ? bmse000221 1 22 ? ? bmse000221 1 23 ? ? bmse000221 1 24 ? ? bmse000221 1 25 ? ? bmse000221 1 26 ? ? bmse000221 1 27 ? ? bmse000221 1 28 ? ? bmse000221 1 29 ? ? bmse000221 1 30 ? ? bmse000221 1 31 ? ? bmse000221 1 32 ? ? bmse000221 1 33 ? ? bmse000221 1 34 ? ? bmse000221 1 35 ? ? bmse000221 1 36 ? ? bmse000221 1 37 ? ? bmse000221 1 38 ? ? bmse000221 1 39 ? ? bmse000221 1 40 ? ? bmse000221 1 41 ? ? bmse000221 1 42 ? ? bmse000221 1 43 ? ? bmse000221 1 44 ? ? bmse000221 1 45 ? ? bmse000221 1 46 ? ? bmse000221 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 4.393 ? Height bmse000221 1 2 4.518 ? Height bmse000221 1 3 4.242 ? Height bmse000221 1 4 4.450 ? Height bmse000221 1 5 4.913 ? Height bmse000221 1 6 6.472 ? Height bmse000221 1 7 2.813 ? Height bmse000221 1 8 7.066 ? Height bmse000221 1 9 2.224 ? Height bmse000221 1 10 5.243 ? Height bmse000221 1 11 3.020 ? Height bmse000221 1 12 1.375 ? Height bmse000221 1 13 3.198 ? Height bmse000221 1 14 3.658 ? Height bmse000221 1 15 1.257 ? Height bmse000221 1 16 2.838 ? Height bmse000221 1 17 1.690 ? Height bmse000221 1 18 1.061 ? Height bmse000221 1 19 2.902 ? Height bmse000221 1 20 3.061 ? Height bmse000221 1 21 2.126 ? Height bmse000221 1 22 3.934 ? Height bmse000221 1 23 4.094 ? Height bmse000221 1 24 1.397 ? Height bmse000221 1 25 1.523 ? Height bmse000221 1 26 4.218 ? Height bmse000221 1 27 3.673 ? Height bmse000221 1 28 3.828 ? Height bmse000221 1 29 3.960 ? Height bmse000221 1 30 2.104 ? Height bmse000221 1 31 3.310 ? Height bmse000221 1 32 2.774 ? Height bmse000221 1 33 2.755 ? Height bmse000221 1 34 1.790 ? Height bmse000221 1 35 4.515 ? Height bmse000221 1 36 8.639 ? Height bmse000221 1 37 8.695 ? Height bmse000221 1 38 2.322 ? Height bmse000221 1 39 13.622 ? Height bmse000221 1 40 3.078 ? Height bmse000221 1 41 2.942 ? Height bmse000221 1 42 2.250 ? Height bmse000221 1 43 2.853 ? Height bmse000221 1 44 2.627 ? Height bmse000221 1 45 2.898 ? Height bmse000221 1 46 1.490 ? Height bmse000221 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 5.421 ? bmse000221 1 2 1 5.412 ? bmse000221 1 3 1 4.988 ? bmse000221 1 4 1 4.979 ? bmse000221 1 5 1 4.226 ? bmse000221 1 6 1 4.204 ? bmse000221 1 7 1 4.075 ? bmse000221 1 8 1 4.054 ? bmse000221 1 9 1 4.042 ? bmse000221 1 10 1 4.031 ? bmse000221 1 11 1 4.020 ? bmse000221 1 12 1 4.011 ? bmse000221 1 13 1 3.997 ? bmse000221 1 14 1 3.990 ? bmse000221 1 15 1 3.962 ? bmse000221 1 16 1 3.946 ? bmse000221 1 17 1 3.930 ? bmse000221 1 18 1 3.911 ? bmse000221 1 19 1 3.902 ? bmse000221 1 20 1 3.894 ? bmse000221 1 21 1 3.886 ? bmse000221 1 22 1 3.876 ? bmse000221 1 23 1 3.868 ? bmse000221 1 24 1 3.848 ? bmse000221 1 25 1 3.841 ? bmse000221 1 26 1 3.835 ? bmse000221 1 27 1 3.825 ? bmse000221 1 28 1 3.818 ? bmse000221 1 29 1 3.810 ? bmse000221 1 30 1 3.800 ? bmse000221 1 31 1 3.790 ? bmse000221 1 32 1 3.775 ? bmse000221 1 33 1 3.772 ? bmse000221 1 34 1 3.759 ? bmse000221 1 35 1 3.752 ? bmse000221 1 36 1 3.744 ? bmse000221 1 37 1 3.728 ? bmse000221 1 38 1 3.690 ? bmse000221 1 39 1 3.662 ? bmse000221 1 40 1 3.578 ? bmse000221 1 41 1 3.568 ? bmse000221 1 42 1 3.557 ? bmse000221 1 43 1 3.554 ? bmse000221 1 44 1 3.543 ? bmse000221 1 45 1 3.534 ? bmse000221 1 46 1 3.510 ? bmse000221 1 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 bmse000221 _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 3 _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" ? 25062.656641604 ? ? bmse000221 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_2 ? ? bmse000221 2 2 $software_4 ? ? bmse000221 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000221 2 2 ? ? bmse000221 2 3 ? ? bmse000221 2 4 ? ? bmse000221 2 5 ? ? bmse000221 2 6 ? ? bmse000221 2 7 ? ? bmse000221 2 8 ? ? bmse000221 2 9 ? ? bmse000221 2 10 ? ? bmse000221 2 11 ? ? bmse000221 2 12 ? ? bmse000221 2 13 ? ? bmse000221 2 14 ? ? bmse000221 2 15 ? ? bmse000221 2 16 ? ? bmse000221 2 17 ? ? bmse000221 2 18 ? ? bmse000221 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 106.499 ? s bmse000221 2 2 1 101.162 ? ? bmse000221 2 3 1 94.81 ? ? bmse000221 2 4 1 84.039 ? ? bmse000221 2 5 1 78.991 ? ? bmse000221 2 6 1 76.672 ? ? bmse000221 2 7 1 75.349 ? ? bmse000221 2 8 1 74.088 ? ? bmse000221 2 9 1 73.73 ? ? bmse000221 2 10 1 73.65 ? ? bmse000221 2 11 1 72.138 ? ? bmse000221 2 12 1 72.081 ? ? bmse000221 2 13 1 71.898 ? ? bmse000221 2 14 1 71.18 ? ? bmse000221 2 15 1 68.561 ? ? bmse000221 2 16 1 65.174 ? ? bmse000221 2 17 1 64.061 ? ? bmse000221 2 18 1 63.806 ? ? bmse000221 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_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 ? ? 106.499 ? ? ? 1 1 1 C1 ? bmse000221 2 2 1 ? ? 101.162 ? ? ? 1 1 1 C24 ? bmse000221 2 2 1 ? ? 101.162 ? ? ? 1 1 1 C6 ? bmse000221 2 3 1 ? ? 94.81 ? ? ? 1 1 1 C24 ? bmse000221 2 3 1 ? ? 94.81 ? ? ? 1 1 1 C6 ? bmse000221 2 15 1 ? ? 68.561 ? ? ? 1 1 1 C19 ? bmse000221 2 16 1 ? ? 65.174 ? ? ? 1 1 1 C5 ? bmse000221 2 16 1 ? ? 65.174 ? ? ? 1 1 1 C13 ? bmse000221 2 16 1 ? ? 65.174 ? ? ? 1 1 1 C31 ? bmse000221 2 17 1 ? ? 64.061 ? ? ? 1 1 1 C5 ? bmse000221 2 17 1 ? ? 64.061 ? ? ? 1 1 1 C13 ? bmse000221 2 17 1 ? ? 64.061 ? ? ? 1 1 1 C31 ? bmse000221 2 18 1 ? ? 63.806 ? ? ? 1 1 1 C5 ? bmse000221 2 18 1 ? ? 63.806 ? ? ? 1 1 1 C13 ? bmse000221 2 18 1 ? ? 63.806 ? ? ? 1 1 1 C31 ? bmse000221 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 ? ? bmse000221 2 2 ? ? bmse000221 2 3 ? ? bmse000221 2 4 ? ? bmse000221 2 5 ? ? bmse000221 2 6 ? ? bmse000221 2 7 ? ? bmse000221 2 8 ? ? bmse000221 2 9 ? ? bmse000221 2 10 ? ? bmse000221 2 11 ? ? bmse000221 2 12 ? ? bmse000221 2 13 ? ? bmse000221 2 14 ? ? bmse000221 2 15 ? ? bmse000221 2 16 ? ? bmse000221 2 17 ? ? bmse000221 2 18 ? ? bmse000221 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 87.257 ? Height bmse000221 2 2 87.242 ? Height bmse000221 2 3 80.526 ? Height bmse000221 2 4 79.153 ? Height bmse000221 2 5 82.320 ? Height bmse000221 2 6 88.015 ? Height bmse000221 2 7 86.289 ? Height bmse000221 2 8 81.878 ? Height bmse000221 2 9 84.728 ? Height bmse000221 2 10 83.719 ? Height bmse000221 2 11 79.345 ? Height bmse000221 2 12 84.963 ? Height bmse000221 2 13 96.109 ? Height bmse000221 2 14 84.293 ? Height bmse000221 2 15 58.098 ? Height bmse000221 2 16 65.685 ? Height bmse000221 2 17 67.965 ? Height bmse000221 2 18 81.935 ? Height bmse000221 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 1 106.510 ? bmse000221 2 2 1 101.173 ? bmse000221 2 3 1 94.832 ? bmse000221 2 4 1 84.061 ? bmse000221 2 5 1 79.013 ? bmse000221 2 6 1 76.693 ? bmse000221 2 7 1 75.370 ? bmse000221 2 8 1 74.107 ? bmse000221 2 9 1 73.753 ? bmse000221 2 10 1 73.665 ? bmse000221 2 11 1 72.150 ? bmse000221 2 12 1 72.102 ? bmse000221 2 13 1 71.921 ? bmse000221 2 14 1 71.195 ? bmse000221 2 15 1 68.583 ? bmse000221 2 16 1 65.195 ? bmse000221 2 17 1 64.083 ? bmse000221 2 18 1 63.828 ? bmse000221 2 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 bmse000221 _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 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" ? 18115.9420289855 ? ? bmse000221 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 2 $software_2 ? ? bmse000221 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000221 3 2 ? ? bmse000221 3 3 ? ? bmse000221 3 4 ? ? bmse000221 3 5 ? ? bmse000221 3 6 ? ? bmse000221 3 7 ? ? bmse000221 3 8 ? ? bmse000221 3 9 ? ? bmse000221 3 10 ? ? bmse000221 3 11 ? ? bmse000221 3 12 ? ? bmse000221 3 13 ? ? bmse000221 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 101.164 ? s bmse000221 3 2 1 94.812 ? ? bmse000221 3 3 1 84.039 ? ? bmse000221 3 4 1 78.995 ? ? bmse000221 3 5 1 76.673 ? ? bmse000221 3 6 1 75.349 ? ? bmse000221 3 7 1 74.091 ? ? bmse000221 3 8 1 73.731 ? ? bmse000221 3 9 1 73.651 ? ? bmse000221 3 10 1 72.14 ? ? bmse000221 3 11 1 72.085 ? ? bmse000221 3 12 1 71.898 ? ? bmse000221 3 13 1 71.181 ? ? bmse000221 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_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 ? ? 101.164 ? ? ? 1 1 1 C1 ? bmse000221 3 2 1 ? ? 94.812 ? ? ? 1 1 1 C24 ? bmse000221 3 2 1 ? ? 94.812 ? ? ? 1 1 1 C6 ? bmse000221 3 3 1 ? ? 84.039 ? ? ? 1 1 1 C24 ? bmse000221 3 3 1 ? ? 84.039 ? ? ? 1 1 1 C6 ? bmse000221 3 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 bmse000221 _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 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" ? 18115.9420289855 ? ? bmse000221 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 2 $software_2 ? ? bmse000221 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000221 4 2 ? ? bmse000221 4 3 ? ? bmse000221 4 4 ? ? bmse000221 4 5 ? ? bmse000221 4 6 ? ? bmse000221 4 7 ? ? bmse000221 4 8 ? ? bmse000221 4 9 ? ? bmse000221 4 10 ? ? bmse000221 4 11 ? ? bmse000221 4 12 ? ? bmse000221 4 13 ? ? bmse000221 4 14 ? ? bmse000221 4 15 ? ? bmse000221 4 16 ? ? bmse000221 4 17 ? ? bmse000221 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 1 101.164 ? positive ? s bmse000221 4 2 1 94.815 ? positive ? ? bmse000221 4 3 1 84.039 ? positive ? ? bmse000221 4 4 1 78.995 ? positive ? ? bmse000221 4 5 1 76.674 ? positive ? ? bmse000221 4 6 1 75.349 ? positive ? ? bmse000221 4 7 1 74.091 ? positive ? ? bmse000221 4 8 1 73.731 ? positive ? ? bmse000221 4 9 1 73.65 ? positive ? ? bmse000221 4 10 1 72.14 ? positive ? ? bmse000221 4 11 1 72.085 ? positive ? ? bmse000221 4 12 1 71.897 ? positive ? ? bmse000221 4 13 1 71.179 ? positive ? ? bmse000221 4 14 1 68.563 ? negative ? ? bmse000221 4 15 1 65.175 ? negative ? ? bmse000221 4 16 1 64.063 ? negative ? ? bmse000221 4 17 1 63.807 ? negative ? ? bmse000221 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_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 ? ? 101.164 ? ? ? 1 1 1 C24 ? bmse000221 4 1 1 ? ? 101.164 ? ? ? 1 1 1 C6 ? bmse000221 4 2 1 ? ? 94.815 ? ? ? 1 1 1 C24 ? bmse000221 4 2 1 ? ? 94.815 ? ? ? 1 1 1 C6 ? bmse000221 4 14 1 ? ? 68.563 ? ? ? 1 1 1 C19 ? bmse000221 4 15 1 ? ? 65.175 ? ? ? 1 1 1 C5 ? bmse000221 4 15 1 ? ? 65.175 ? ? ? 1 1 1 C13 ? bmse000221 4 15 1 ? ? 65.175 ? ? ? 1 1 1 C31 ? bmse000221 4 16 1 ? ? 64.063 ? ? ? 1 1 1 C5 ? bmse000221 4 16 1 ? ? 64.063 ? ? ? 1 1 1 C13 ? bmse000221 4 16 1 ? ? 64.063 ? ? ? 1 1 1 C31 ? bmse000221 4 17 1 ? ? 63.807 ? ? ? 1 1 1 C5 ? bmse000221 4 17 1 ? ? 63.807 ? ? ? 1 1 1 C13 ? bmse000221 4 17 1 ? ? 63.807 ? ? ? 1 1 1 C31 ? bmse000221 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000221 _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 '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" ? 4807.69230769231 ? ? bmse000221 5 2 C 13 "Full C" ? 5534.03431101273 ? ? bmse000221 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 ? ? bmse000221 5 3 $software_3 ? ? bmse000221 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? "1 bond" bmse000221 5 2 ? ? bmse000221 5 3 ? ? bmse000221 5 4 ? ? bmse000221 5 5 ? ? bmse000221 5 6 ? ? bmse000221 5 7 ? ? bmse000221 5 8 ? ? bmse000221 5 9 ? ? bmse000221 5 10 ? ? bmse000221 5 11 ? ? bmse000221 5 12 ? ? bmse000221 5 13 ? ? bmse000221 5 14 ? ? bmse000221 5 15 ? ? bmse000221 5 16 ? ? bmse000221 5 17 ? ? bmse000221 5 18 ? ? bmse000221 5 19 ? ? bmse000221 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.986 ? ? bmse000221 5 1 2 101.119 ? ? bmse000221 5 2 1 5.419 ? ? bmse000221 5 2 2 94.777 ? ? bmse000221 5 3 1 3.892 ? ? bmse000221 5 3 2 84.005 ? ? bmse000221 5 4 1 4.219 ? ? bmse000221 5 4 2 78.968 ? ? bmse000221 5 5 1 4.056 ? ? bmse000221 5 5 2 76.642 ? ? bmse000221 5 6 1 3.754 ? ? bmse000221 5 6 2 75.304 ? ? bmse000221 5 7 1 4.045 ? ? bmse000221 5 7 2 74.059 ? ? bmse000221 5 8 1 3.949 ? ? bmse000221 5 8 2 73.699 ? ? bmse000221 5 9 1 3.74 ? ? bmse000221 5 9 2 73.679 ? ? bmse000221 5 10 1 3.564 ? ? bmse000221 5 10 2 73.601 ? ? bmse000221 5 11 1 3.892 ? ? bmse000221 5 11 2 72.089 ? ? bmse000221 5 12 1 3.537 ? ? bmse000221 5 12 2 72.061 ? ? bmse000221 5 13 1 3.997 ? ? bmse000221 5 13 2 71.868 ? ? bmse000221 5 14 1 3.834 ? ? bmse000221 5 14 2 71.153 ? ? bmse000221 5 15 1 4.034 ? ? bmse000221 5 15 2 68.545 ? ? bmse000221 5 16 1 3.682 ? ? bmse000221 5 16 2 68.525 ? ? bmse000221 5 17 1 3.794 ? ? bmse000221 5 17 2 65.131 ? ? bmse000221 5 18 1 3.667 ? ? bmse000221 5 18 2 64.022 ? ? bmse000221 5 19 1 3.738 ? ? bmse000221 5 19 2 63.779 ? ? bmse000221 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_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.986 ? ? ? 1 1 1 H56 ? bmse000221 5 1 1 ? ? 4.986 ? ? ? 1 1 1 H38 ? bmse000221 5 1 2 ? ? 101.119 ? ? ? 1 1 1 C24 ? bmse000221 5 1 2 ? ? 101.119 ? ? ? 1 1 1 C6 ? bmse000221 5 2 1 ? ? 5.419 ? ? ? 1 1 1 H56 ? bmse000221 5 2 1 ? ? 5.419 ? ? ? 1 1 1 H38 ? bmse000221 5 2 2 ? ? 94.777 ? ? ? 1 1 1 C24 ? bmse000221 5 2 2 ? ? 94.777 ? ? ? 1 1 1 C6 ? bmse000221 5 15 1 ? ? 4.034 ? ? ? 1 1 1 H51 ? bmse000221 5 15 1 ? ? 4.034 ? ? ? 1 1 1 H52 ? bmse000221 5 15 2 ? ? 68.545 ? ? ? 1 1 1 C19 ? bmse000221 5 16 1 ? ? 3.682 ? ? ? 1 1 1 H51 ? bmse000221 5 16 1 ? ? 3.682 ? ? ? 1 1 1 H52 ? bmse000221 5 16 2 ? ? 68.525 ? ? ? 1 1 1 C19 ? bmse000221 5 17 1 ? ? 3.794 ? ? ? 1 1 1 H36 ? bmse000221 5 17 1 ? ? 3.794 ? ? ? 1 1 1 H37 ? bmse000221 5 17 1 ? ? 3.794 ? ? ? 1 1 1 H44 ? bmse000221 5 17 1 ? ? 3.794 ? ? ? 1 1 1 H45 ? bmse000221 5 17 1 ? ? 3.794 ? ? ? 1 1 1 H62 ? bmse000221 5 17 1 ? ? 3.794 ? ? ? 1 1 1 H63 ? bmse000221 5 17 2 ? ? 65.131 ? ? ? 1 1 1 C13 ? bmse000221 5 17 2 ? ? 65.131 ? ? ? 1 1 1 C5 ? bmse000221 5 17 2 ? ? 65.131 ? ? ? 1 1 1 C31 ? bmse000221 5 18 1 ? ? 3.667 ? ? ? 1 1 1 H36 ? bmse000221 5 18 1 ? ? 3.667 ? ? ? 1 1 1 H37 ? bmse000221 5 18 1 ? ? 3.667 ? ? ? 1 1 1 H44 ? bmse000221 5 18 1 ? ? 3.667 ? ? ? 1 1 1 H45 ? bmse000221 5 18 1 ? ? 3.667 ? ? ? 1 1 1 H62 ? bmse000221 5 18 1 ? ? 3.667 ? ? ? 1 1 1 H63 ? bmse000221 5 18 2 ? ? 64.022 ? ? ? 1 1 1 C13 ? bmse000221 5 18 2 ? ? 64.022 ? ? ? 1 1 1 C5 ? bmse000221 5 18 2 ? ? 64.022 ? ? ? 1 1 1 C31 ? bmse000221 5 19 1 ? ? 3.738 ? ? ? 1 1 1 H36 ? bmse000221 5 19 1 ? ? 3.738 ? ? ? 1 1 1 H37 ? bmse000221 5 19 1 ? ? 3.738 ? ? ? 1 1 1 H44 ? bmse000221 5 19 1 ? ? 3.738 ? ? ? 1 1 1 H45 ? bmse000221 5 19 1 ? ? 3.738 ? ? ? 1 1 1 H62 ? bmse000221 5 19 1 ? ? 3.738 ? ? ? 1 1 1 H63 ? bmse000221 5 19 2 ? ? 63.779 ? ? ? 1 1 1 C13 ? bmse000221 5 19 2 ? ? 63.779 ? ? ? 1 1 1 C5 ? bmse000221 5 19 2 ? ? 63.779 ? ? ? 1 1 1 C31 ? bmse000221 5 stop_ save_