data_bmse000240 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000240 _Entry.Title stachyose _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 stachyose 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 ? ? bmse000240 2 Ian Lewis ? ? bmse000240 3 Francisca Jofre ? ? bmse000240 4 Mark Anderson E. ? bmse000240 5 John Markley L. ? bmse000240 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 bmse000240 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000240 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 8 bmse000240 "1H chemical shifts" 3 bmse000240 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" bmse000240 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000240 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000240 4 2007-10-24 2007-10-24 update Author "Transitions and assignments provided by Francisca Jofre" bmse000240 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000240 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000240 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000240 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000240 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000240 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000240 11 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000240 12 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000240 13 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000240 14 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000240 15 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000240 16 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000240 17 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165048 to database loop" bmse000240 18 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000240 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000240 _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. ? bmse000240 1 2 T. Barrett T. ? ? bmse000240 1 3 D. Benson D. A. ? bmse000240 1 4 S. Bryant S. H. ? bmse000240 1 5 K. Canese K. ? ? bmse000240 1 6 V. Chetvenin V. ? ? bmse000240 1 7 D. Church D. M. ? bmse000240 1 8 M. DiCuccio M. ? ? bmse000240 1 9 R. Edgar R. ? ? bmse000240 1 10 S. Federhen S. ? ? bmse000240 1 11 L. Geer L. Y. ? bmse000240 1 12 W. Helmberg W. ? ? bmse000240 1 13 Y. Kapustin Y. ? ? bmse000240 1 14 D. Kenton D. L. ? bmse000240 1 15 O. Khovayko O. ? ? bmse000240 1 16 D. Lipman D. J. ? bmse000240 1 17 T. Madden T. L. ? bmse000240 1 18 D. Maglott D. R. ? bmse000240 1 19 J. Ostell J. ? ? bmse000240 1 20 K. Pruitt K. D. ? bmse000240 1 21 G. Schuler G. D. ? bmse000240 1 22 L. Schriml L. M. ? bmse000240 1 23 E. Sequeira E. ? ? bmse000240 1 24 S. Sherry S. T. ? bmse000240 1 25 K. Sirotkin K. ? ? bmse000240 1 26 A. Souvorov A. ? ? bmse000240 1 27 G. Starchenko G. ? ? bmse000240 1 28 T. Suzek T. O. ? bmse000240 1 29 R. Tatusov R. ? ? bmse000240 1 30 T. Tatusova T. A. ? bmse000240 1 31 L. Bagner L. ? ? bmse000240 1 32 E. Yaschenko E. ? ? bmse000240 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000240 _Assembly.ID 1 _Assembly.Name Stachyose _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 stachyose 1 $stachyose yes native no no . . . bmse000240 1 stop_ save_ save_stachyose _Entity.Sf_category entity _Entity.Sf_framecode stachyose _Entity.Entry_ID bmse000240 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Stachyose _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 bmse000240 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 bmse000240 _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 $stachyose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000240 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 bmse000240 _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 $stachyose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000240 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000240 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Stachyose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/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 'C24 H42 O21' _Chem_comp.Formula_weight 666.5776800000 _Chem_comp.Formula_mono_iso_wt_nat 666.221858412 _Chem_comp.Formula_mono_iso_wt_13C 690.302374519 _Chem_comp.Formula_mono_iso_wt_15N 666.221858412 _Chem_comp.Formula_mono_iso_wt_13C_15N 690.302374519 _Chem_comp.Image_file_name standards/stachyose/lit/4765.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/stachyose/lit/4765.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 Stachyose synonym bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-3,4,5-triol ; IUPAC bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000240 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-3,4,5-triol ; IUPAC_SYSTEMATIC bmse000240 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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O ; bmse000240 1 canonical C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O bmse000240 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 ? ? ? ? 13.7953 1.8856 bmse000240 1 O2 O ? ? ? ? 13.7953 0.8856 bmse000240 1 O3 O ? ? ? ? 12.7953 1.8856 bmse000240 1 C4 C ? ? ? ? 14.1043 2.8366 bmse000240 1 C5 C ? ? ? ? 14.7463 1.5766 bmse000240 1 C6 C ? ? ? ? 12.9292 0.3856 bmse000240 1 C7 C ? ? ? ? 12.4862 2.8366 bmse000240 1 C8 C ? ? ? ? 13.2953 3.4244 bmse000240 1 O9 O ? ? ? ? 15.0553 3.1457 bmse000240 1 O10 O ? ? ? ? 15.4895 2.2457 bmse000240 1 O11 O ? ? ? ? 12.0632 0.8856 bmse000240 1 C12 C ? ? ? ? 12.9292 -0.6144 bmse000240 1 C13 C ? ? ? ? 11.5352 3.1457 bmse000240 1 O14 O ? ? ? ? 13.2953 4.4244 bmse000240 1 C15 C ? ? ? ? 11.1972 0.3856 bmse000240 1 C16 C ? ? ? ? 12.0632 -1.1144 bmse000240 1 O17 O ? ? ? ? 13.7953 -1.1144 bmse000240 1 O18 O ? ? ? ? 11.3273 4.1238 bmse000240 1 C19 C ? ? ? ? 10.3312 0.8856 bmse000240 1 C20 C ? ? ? ? 11.1972 -0.6144 bmse000240 1 O21 O ? ? ? ? 12.0632 -2.1144 bmse000240 1 O22 O ? ? ? ? 9.4651 0.3856 bmse000240 1 O23 O ? ? ? ? 10.3312 -1.1144 bmse000240 1 C24 C ? ? ? ? 8.5991 0.8856 bmse000240 1 O25 O ? ? ? ? 7.7331 0.3856 bmse000240 1 C26 C ? ? ? ? 8.5991 1.8856 bmse000240 1 C27 C ? ? ? ? 6.8671 0.8856 bmse000240 1 C28 C ? ? ? ? 7.7331 2.3856 bmse000240 1 O29 O ? ? ? ? 9.4651 2.3856 bmse000240 1 C30 C ? ? ? ? 6.0010 0.3856 bmse000240 1 C31 C ? ? ? ? 6.8671 1.8856 bmse000240 1 O32 O ? ? ? ? 7.7331 3.3856 bmse000240 1 O33 O ? ? ? ? 6.0010 -0.6144 bmse000240 1 O34 O ? ? ? ? 6.0010 2.3856 bmse000240 1 C35 C ? ? ? ? 5.1350 -1.1144 bmse000240 1 O36 O ? ? ? ? 5.1350 -2.1144 bmse000240 1 C37 C ? ? ? ? 4.2690 -0.6144 bmse000240 1 C38 C ? ? ? ? 4.2690 -2.6144 bmse000240 1 C39 C ? ? ? ? 3.4030 -1.1144 bmse000240 1 O40 O ? ? ? ? 4.2690 0.3856 bmse000240 1 C41 C ? ? ? ? 3.4030 -2.1144 bmse000240 1 C42 C ? ? ? ? 4.2690 -3.6144 bmse000240 1 O43 O ? ? ? ? 2.5369 -0.6144 bmse000240 1 O44 O ? ? ? ? 2.5369 -2.6144 bmse000240 1 O45 O ? ? ? ? 5.1350 -4.1144 bmse000240 1 H46 H ? ? ? ? 14.2013 3.4490 bmse000240 1 H47 H ? ? ? ? 14.4552 1.0291 bmse000240 1 H48 H ? ? ? ? 15.2349 1.1949 bmse000240 1 H49 H ? ? ? ? 13.4662 0.0756 bmse000240 1 H50 H ? ? ? ? 12.0478 2.3982 bmse000240 1 H51 H ? ? ? ? 13.8477 3.7059 bmse000240 1 H52 H ? ? ? ? 15.1842 3.7521 bmse000240 1 H53 H ? ? ? ? 16.0791 2.0541 bmse000240 1 H54 H ? ? ? ? 12.9292 -1.2344 bmse000240 1 H55 H ? ? ? ? 10.9156 3.1240 bmse000240 1 H56 H ? ? ? ? 11.4489 2.5317 bmse000240 1 H57 H ? ? ? ? 13.8322 4.7344 bmse000240 1 H58 H ? ? ? ? 11.1972 1.0056 bmse000240 1 H59 H ? ? ? ? 12.6002 -1.4244 bmse000240 1 H60 H ? ? ? ? 13.7953 -1.7344 bmse000240 1 H61 H ? ? ? ? 10.7376 4.3154 bmse000240 1 H62 H ? ? ? ? 10.7297 1.3605 bmse000240 1 H63 H ? ? ? ? 9.9326 1.3605 bmse000240 1 H64 H ? ? ? ? 10.6603 -0.3044 bmse000240 1 H65 H ? ? ? ? 11.5263 -2.4244 bmse000240 1 H66 H ? ? ? ? 10.3312 -1.7344 bmse000240 1 H67 H ? ? ? ? 9.1360 1.1956 bmse000240 1 H68 H ? ? ? ? 8.5991 2.5056 bmse000240 1 H69 H ? ? ? ? 6.8671 0.2656 bmse000240 1 H70 H ? ? ? ? 8.2700 2.6956 bmse000240 1 H71 H ? ? ? ? 9.4651 3.0056 bmse000240 1 H72 H ? ? ? ? 5.7890 0.9682 bmse000240 1 H73 H ? ? ? ? 5.3905 0.2779 bmse000240 1 H74 H ? ? ? ? 6.3301 1.5756 bmse000240 1 H75 H ? ? ? ? 7.1962 3.6956 bmse000240 1 H76 H ? ? ? ? 5.4641 2.0756 bmse000240 1 H77 H ? ? ? ? 5.1350 -0.4944 bmse000240 1 H78 H ? ? ? ? 4.8059 -0.3044 bmse000240 1 H79 H ? ? ? ? 4.8059 -2.9244 bmse000240 1 H80 H ? ? ? ? 3.4030 -0.4944 bmse000240 1 H81 H ? ? ? ? 3.7321 0.6956 bmse000240 1 H82 H ? ? ? ? 3.4030 -2.7344 bmse000240 1 H83 H ? ? ? ? 3.6584 -3.5068 bmse000240 1 H84 H ? ? ? ? 4.0569 -4.1970 bmse000240 1 H85 H ? ? ? ? 2.0000 -0.9244 bmse000240 1 H86 H ? ? ? ? 2.5369 -3.2344 bmse000240 1 H87 H ? ? ? ? 5.1350 -4.7344 bmse000240 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 bmse000240 1 O2 O2 BMRB bmse000240 1 O3 O3 BMRB bmse000240 1 C4 C4 BMRB bmse000240 1 C5 C5 BMRB bmse000240 1 C6 C6 BMRB bmse000240 1 C7 C7 BMRB bmse000240 1 C8 C8 BMRB bmse000240 1 O9 O9 BMRB bmse000240 1 O10 O10 BMRB bmse000240 1 O11 O11 BMRB bmse000240 1 C12 C12 BMRB bmse000240 1 C13 C13 BMRB bmse000240 1 O14 O14 BMRB bmse000240 1 C15 C15 BMRB bmse000240 1 C16 C16 BMRB bmse000240 1 O17 O17 BMRB bmse000240 1 O18 O18 BMRB bmse000240 1 C19 C19 BMRB bmse000240 1 C20 C20 BMRB bmse000240 1 O21 O21 BMRB bmse000240 1 O22 O22 BMRB bmse000240 1 O23 O23 BMRB bmse000240 1 C24 C24 BMRB bmse000240 1 O25 O25 BMRB bmse000240 1 C26 C26 BMRB bmse000240 1 C27 C27 BMRB bmse000240 1 C28 C28 BMRB bmse000240 1 O29 O29 BMRB bmse000240 1 C30 C30 BMRB bmse000240 1 C31 C31 BMRB bmse000240 1 O32 O32 BMRB bmse000240 1 O33 O33 BMRB bmse000240 1 O34 O34 BMRB bmse000240 1 C35 C35 BMRB bmse000240 1 O36 O36 BMRB bmse000240 1 C37 C37 BMRB bmse000240 1 C38 C38 BMRB bmse000240 1 C39 C39 BMRB bmse000240 1 O40 O40 BMRB bmse000240 1 C41 C41 BMRB bmse000240 1 C42 C42 BMRB bmse000240 1 O43 O43 BMRB bmse000240 1 O44 O44 BMRB bmse000240 1 O45 O45 BMRB bmse000240 1 H46 H46 BMRB bmse000240 1 H47 H47 BMRB bmse000240 1 H48 H48 BMRB bmse000240 1 H49 H49 BMRB bmse000240 1 H50 H50 BMRB bmse000240 1 H51 H51 BMRB bmse000240 1 H52 H52 BMRB bmse000240 1 H53 H53 BMRB bmse000240 1 H54 H54 BMRB bmse000240 1 H55 H55 BMRB bmse000240 1 H56 H56 BMRB bmse000240 1 H57 H57 BMRB bmse000240 1 H58 H58 BMRB bmse000240 1 H59 H59 BMRB bmse000240 1 H60 H60 BMRB bmse000240 1 H61 H61 BMRB bmse000240 1 H62 H62 BMRB bmse000240 1 H63 H63 BMRB bmse000240 1 H64 H64 BMRB bmse000240 1 H65 H65 BMRB bmse000240 1 H66 H66 BMRB bmse000240 1 H67 H67 BMRB bmse000240 1 H68 H68 BMRB bmse000240 1 H69 H69 BMRB bmse000240 1 H70 H70 BMRB bmse000240 1 H71 H71 BMRB bmse000240 1 H72 H72 BMRB bmse000240 1 H73 H73 BMRB bmse000240 1 H74 H74 BMRB bmse000240 1 H75 H75 BMRB bmse000240 1 H76 H76 BMRB bmse000240 1 H77 H77 BMRB bmse000240 1 H78 H78 BMRB bmse000240 1 H79 H79 BMRB bmse000240 1 H80 H80 BMRB bmse000240 1 H81 H81 BMRB bmse000240 1 H82 H82 BMRB bmse000240 1 H83 H83 BMRB bmse000240 1 H84 H84 BMRB bmse000240 1 H85 H85 BMRB bmse000240 1 H86 H86 BMRB bmse000240 1 H87 H87 BMRB bmse000240 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 ? bmse000240 1 2 covalent SING C1 O3 ? bmse000240 1 3 covalent SING C1 C4 ? bmse000240 1 4 covalent SING C1 C5 ? bmse000240 1 5 covalent SING O2 C6 ? bmse000240 1 6 covalent SING O3 C7 ? bmse000240 1 7 covalent SING C4 C8 ? bmse000240 1 8 covalent SING C4 O9 ? bmse000240 1 9 covalent SING C4 H46 ? bmse000240 1 10 covalent SING C5 O10 ? bmse000240 1 11 covalent SING C5 H47 ? bmse000240 1 12 covalent SING C5 H48 ? bmse000240 1 13 covalent SING C6 O11 ? bmse000240 1 14 covalent SING C6 C12 ? bmse000240 1 15 covalent SING C6 H49 ? bmse000240 1 16 covalent SING C7 C8 ? bmse000240 1 17 covalent SING C7 C13 ? bmse000240 1 18 covalent SING C7 H50 ? bmse000240 1 19 covalent SING C8 O14 ? bmse000240 1 20 covalent SING C8 H51 ? bmse000240 1 21 covalent SING O9 H52 ? bmse000240 1 22 covalent SING O10 H53 ? bmse000240 1 23 covalent SING O11 C15 ? bmse000240 1 24 covalent SING C12 C16 ? bmse000240 1 25 covalent SING C12 O17 ? bmse000240 1 26 covalent SING C12 H54 ? bmse000240 1 27 covalent SING C13 O18 ? bmse000240 1 28 covalent SING C13 H55 ? bmse000240 1 29 covalent SING C13 H56 ? bmse000240 1 30 covalent SING O14 H57 ? bmse000240 1 31 covalent SING C15 C19 ? bmse000240 1 32 covalent SING C15 C20 ? bmse000240 1 33 covalent SING C15 H58 ? bmse000240 1 34 covalent SING C16 C20 ? bmse000240 1 35 covalent SING C16 O21 ? bmse000240 1 36 covalent SING C16 H59 ? bmse000240 1 37 covalent SING O17 H60 ? bmse000240 1 38 covalent SING O18 H61 ? bmse000240 1 39 covalent SING C19 O22 ? bmse000240 1 40 covalent SING C19 H62 ? bmse000240 1 41 covalent SING C19 H63 ? bmse000240 1 42 covalent SING C20 O23 ? bmse000240 1 43 covalent SING C20 H64 ? bmse000240 1 44 covalent SING O21 H65 ? bmse000240 1 45 covalent SING C24 O22 ? bmse000240 1 46 covalent SING O23 H66 ? bmse000240 1 47 covalent SING C24 O25 ? bmse000240 1 48 covalent SING C24 C26 ? bmse000240 1 49 covalent SING C24 H67 ? bmse000240 1 50 covalent SING O25 C27 ? bmse000240 1 51 covalent SING C26 C28 ? bmse000240 1 52 covalent SING C26 O29 ? bmse000240 1 53 covalent SING C26 H68 ? bmse000240 1 54 covalent SING C27 C30 ? bmse000240 1 55 covalent SING C27 C31 ? bmse000240 1 56 covalent SING C27 H69 ? bmse000240 1 57 covalent SING C28 C31 ? bmse000240 1 58 covalent SING C28 O32 ? bmse000240 1 59 covalent SING C28 H70 ? bmse000240 1 60 covalent SING O29 H71 ? bmse000240 1 61 covalent SING C30 O33 ? bmse000240 1 62 covalent SING C30 H72 ? bmse000240 1 63 covalent SING C30 H73 ? bmse000240 1 64 covalent SING C31 O34 ? bmse000240 1 65 covalent SING C31 H74 ? bmse000240 1 66 covalent SING O32 H75 ? bmse000240 1 67 covalent SING C35 O33 ? bmse000240 1 68 covalent SING O34 H76 ? bmse000240 1 69 covalent SING C35 O36 ? bmse000240 1 70 covalent SING C35 C37 ? bmse000240 1 71 covalent SING C35 H77 ? bmse000240 1 72 covalent SING O36 C38 ? bmse000240 1 73 covalent SING C37 C39 ? bmse000240 1 74 covalent SING C37 O40 ? bmse000240 1 75 covalent SING C37 H78 ? bmse000240 1 76 covalent SING C38 C41 ? bmse000240 1 77 covalent SING C38 C42 ? bmse000240 1 78 covalent SING C38 H79 ? bmse000240 1 79 covalent SING C39 C41 ? bmse000240 1 80 covalent SING C39 O43 ? bmse000240 1 81 covalent SING C39 H80 ? bmse000240 1 82 covalent SING O40 H81 ? bmse000240 1 83 covalent SING C41 O44 ? bmse000240 1 84 covalent SING C41 H82 ? bmse000240 1 85 covalent SING C42 O45 ? bmse000240 1 86 covalent SING C42 H83 ? bmse000240 1 87 covalent SING C42 H84 ? bmse000240 1 88 covalent SING O43 H85 ? bmse000240 1 89 covalent SING O44 H86 ? bmse000240 1 90 covalent SING O45 H87 ? bmse000240 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 85165048 sid ? Stachyose ? "matching entry" ? bmse000240 1 no PubChem 4765 sid ? Stachyose ? "matching entry" ? bmse000240 1 no PubChem 439531 cid ? Stachyose ? "matching entry" ? bmse000240 1 no KEGG C01613 "compound ID" ? Stachyose ? "matching entry" ? bmse000240 1 no "CAS Registry" 10094-58-3 "registry number" ? Stachyose ? "matching entry" ? bmse000240 1 no "CAS Registry" 470-55-3 "registry number" ? Stachyose ? "matching entry" ? bmse000240 1 no CHEBI 17164 ? ? Stachyose ? "matching entry" ? bmse000240 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 bmse000240 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000240 _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 Stachyose "natural abundance" 1 $stachyose ? Solute 100 ? ? mM ? "Nitritional Biochemical" Stachyose 6576 bmse000240 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000240 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000240 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000240 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000240 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 bmse000240 _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 bmse000240 1 temperature 298 ? K bmse000240 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000240 _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" ? ? bmse000240 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000240 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000240 _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" ? ? bmse000240 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000240 2 Processing bmse000240 2 "Data analysis" bmse000240 2 "Peak picking" bmse000240 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000240 _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" ? ? bmse000240 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000240 3 "Peak picking" bmse000240 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000240 _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." ? ? bmse000240 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000240 4 "Peak picking" bmse000240 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000240 _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 bmse000240 _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 ? ? bmse000240 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000240 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000240 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000240 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000240 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000240 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/stachyose/nmr/bmse000240/1H/* "Time-domain (raw spectral data)" ? bmse000240 1 1 standards/stachyose/nmr/bmse000240/peak_lists/1H.list "Peak lists" ? bmse000240 1 1 standards/stachyose/nmr/bmse000240/spectra_png/1H.png "Spectral image" ? bmse000240 1 2 standards/stachyose/nmr/bmse000240/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000240 1 2 standards/stachyose/nmr/bmse000240/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000240 1 3 standards/stachyose/nmr/bmse000240/13C/* "Time-domain (raw spectral data)" ? bmse000240 1 3 standards/stachyose/nmr/bmse000240/peak_lists/13C.list "Peak lists" ? bmse000240 1 3 standards/stachyose/nmr/bmse000240/spectra_png/13C.png "Spectral image" ? bmse000240 1 4 standards/stachyose/nmr/bmse000240/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000240 1 4 standards/stachyose/nmr/bmse000240/peak_lists/DEPT_90.list "Peak lists" ? bmse000240 1 4 standards/stachyose/nmr/bmse000240/spectra_png/DEPT_90.png "Spectral image" ? bmse000240 1 5 standards/stachyose/nmr/bmse000240/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000240 1 5 standards/stachyose/nmr/bmse000240/peak_lists/DEPT_135.list "Peak lists" ? bmse000240 1 5 standards/stachyose/nmr/bmse000240/spectra_png/DEPT_135.png "Spectral image" ? bmse000240 1 6 standards/stachyose/nmr/bmse000240/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000240 1 6 standards/stachyose/nmr/bmse000240/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000240 1 6 standards/stachyose/nmr/bmse000240/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000240 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 bmse000240 _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 ? ? ? bmse000240 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000240 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 bmse000240 _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 bmse000240 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000240 1 3 "1D 13C" 1 $sample_1 bmse000240 1 4 "1D DEPT90" 1 $sample_1 bmse000240 1 5 "1D DEPT135" 1 $sample_1 bmse000240 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000240 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 ? ? bmse000240 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 13 106.516 ? ? 1 ? ? ? C1 ? bmse000240 1 2 1 1 1 C5 C 13 69.175 ? ? 9 ? ? ? C5 "methylenes with chemical shift too close to differentiate between them" bmse000240 1 3 1 1 1 C6 C 13 101.061 ? ? 9 ? ? ? C6 "carbons attached to two oxygens, chemical shift too close to differentiate between them" bmse000240 1 4 1 1 1 C13 C 13 68.517 ? ? 9 ? ? ? C13 "methylenes with chemical shift too close to differentiate between them" bmse000240 1 5 1 1 1 C19 C 13 65.188 ? ? 9 ? ? ? C19 "methylenes with chemical shift too close to differentiate between them" bmse000240 1 6 1 1 1 C24 C 13 100.719 ? ? 9 ? ? ? C24 "carbons attached to two oxygens, chemical shift too close to differentiate between them" bmse000240 1 7 1 1 1 C35 C 13 94.820 ? ? 9 ? ? ? C35 "carbons attached to two oxygens, chemical shift too close to differentiate between them" bmse000240 1 8 1 1 1 C42 C 13 64.074 ? ? 9 ? ? ? C42 "methylenes with chemical shift too close to differentiate between them" bmse000240 1 9 1 1 1 H49 H 1 5.419 ? ? 9 ? ? ? H49 ? bmse000240 1 10 1 1 1 H67 H 1 4.982 ? ? ? ? ? ? H67 ? bmse000240 1 11 1 1 1 H78 H 1 5.419 ? ? 9 ? ? ? H78 ? bmse000240 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 9 bmse000240 1 1 10 bmse000240 1 1 11 bmse000240 1 2 3 bmse000240 1 2 6 bmse000240 1 2 7 bmse000240 1 3 2 bmse000240 1 3 4 bmse000240 1 3 5 bmse000240 1 3 8 bmse000240 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 bmse000240 _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 ? ? bmse000240 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 ? ? bmse000240 1 2 $software_4 ? ? bmse000240 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000240 1 2 ? sd bmse000240 1 3 ? ? bmse000240 1 4 ? ? bmse000240 1 5 ? ? bmse000240 1 6 ? ? bmse000240 1 7 ? ? bmse000240 1 8 ? ? bmse000240 1 9 ? ? bmse000240 1 10 ? ? bmse000240 1 11 ? ? bmse000240 1 12 ? ? bmse000240 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 5.419 ? d bmse000240 1 2 1 4.982 ? ? bmse000240 1 3 1 4.215 ? d bmse000240 1 4 1 4.134 ? t bmse000240 1 5 1 4.043 ? m bmse000240 1 6 1 3.986 ? m bmse000240 1 7 1 3.862 ? m bmse000240 1 8 1 3.78 ? d bmse000240 1 9 1 3.735 ? d bmse000240 1 10 1 3.7 ? d bmse000240 1 11 1 3.663 ? s bmse000240 1 12 1 3.532 ? q bmse000240 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 ? ? 5.419 ? ? ? 1 1 1 H78 ? bmse000240 1 1 1 ? ? 5.419 ? ? ? 1 1 1 H67 ? bmse000240 1 1 1 ? ? 5.419 ? ? ? 1 1 1 H49 ? bmse000240 1 2 1 ? ? 4.982 ? ? ? 1 1 1 H78 ? bmse000240 1 2 1 ? ? 4.982 ? ? ? 1 1 1 H67 ? bmse000240 1 2 1 ? ? 4.982 ? ? ? 1 1 1 H49 ? bmse000240 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 ? ? bmse000240 1 2 ? ? bmse000240 1 3 ? ? bmse000240 1 4 ? ? bmse000240 1 5 ? ? bmse000240 1 6 ? ? bmse000240 1 7 ? ? bmse000240 1 8 ? ? bmse000240 1 9 ? ? bmse000240 1 10 ? ? bmse000240 1 11 ? ? bmse000240 1 12 ? ? bmse000240 1 13 ? ? bmse000240 1 14 ? ? bmse000240 1 15 ? ? bmse000240 1 16 ? ? bmse000240 1 17 ? ? bmse000240 1 18 ? ? bmse000240 1 19 ? ? bmse000240 1 20 ? ? bmse000240 1 21 ? ? bmse000240 1 22 ? ? bmse000240 1 23 ? ? bmse000240 1 24 ? ? bmse000240 1 25 ? ? bmse000240 1 26 ? ? bmse000240 1 27 ? ? bmse000240 1 28 ? ? bmse000240 1 29 ? ? bmse000240 1 30 ? ? bmse000240 1 31 ? ? bmse000240 1 32 ? ? bmse000240 1 33 ? ? bmse000240 1 34 ? ? bmse000240 1 35 ? ? bmse000240 1 36 ? ? bmse000240 1 37 ? ? bmse000240 1 38 ? ? bmse000240 1 39 ? ? bmse000240 1 40 ? ? bmse000240 1 41 ? ? bmse000240 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 2.506 ? Height bmse000240 1 2 2.535 ? Height bmse000240 1 3 4.388 ? Height bmse000240 1 4 4.246 ? Height bmse000240 1 5 2.432 ? Height bmse000240 1 6 3.161 ? Height bmse000240 1 7 0.868 ? Height bmse000240 1 8 1.285 ? Height bmse000240 1 9 1.017 ? Height bmse000240 1 10 1.870 ? Height bmse000240 1 11 4.049 ? Height bmse000240 1 12 4.104 ? Height bmse000240 1 13 5.591 ? Height bmse000240 1 14 1.128 ? Height bmse000240 1 15 2.225 ? Height bmse000240 1 16 3.687 ? Height bmse000240 1 17 1.153 ? Height bmse000240 1 18 1.363 ? Height bmse000240 1 19 2.787 ? Height bmse000240 1 20 3.744 ? Height bmse000240 1 21 2.350 ? Height bmse000240 1 22 2.139 ? Height bmse000240 1 23 4.726 ? Height bmse000240 1 24 4.475 ? Height bmse000240 1 25 3.946 ? Height bmse000240 1 26 5.048 ? Height bmse000240 1 27 2.545 ? Height bmse000240 1 28 2.051 ? Height bmse000240 1 29 5.400 ? Height bmse000240 1 30 6.024 ? Height bmse000240 1 31 1.274 ? Height bmse000240 1 32 1.279 ? Height bmse000240 1 33 7.575 ? Height bmse000240 1 34 1.902 ? Height bmse000240 1 35 0.689 ? Height bmse000240 1 36 1.635 ? Height bmse000240 1 37 1.633 ? Height bmse000240 1 38 1.553 ? Height bmse000240 1 39 2.203 ? Height bmse000240 1 40 1.822 ? Height bmse000240 1 41 0.911 ? Height bmse000240 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 5.425 ? bmse000240 1 2 1 5.415 ? bmse000240 1 3 1 4.987 ? bmse000240 1 4 1 4.982 ? bmse000240 1 5 1 4.227 ? bmse000240 1 6 1 4.205 ? bmse000240 1 7 1 4.151 ? bmse000240 1 8 1 4.134 ? bmse000240 1 9 1 4.122 ? bmse000240 1 10 1 4.073 ? bmse000240 1 11 1 4.051 ? bmse000240 1 12 1 4.036 ? bmse000240 1 13 1 4.029 ? bmse000240 1 14 1 4.005 ? bmse000240 1 15 1 3.989 ? bmse000240 1 16 1 3.973 ? bmse000240 1 17 1 3.920 ? bmse000240 1 18 1 3.911 ? bmse000240 1 19 1 3.893 ? bmse000240 1 20 1 3.885 ? bmse000240 1 21 1 3.862 ? bmse000240 1 22 1 3.858 ? bmse000240 1 23 1 3.837 ? bmse000240 1 24 1 3.829 ? bmse000240 1 25 1 3.821 ? bmse000240 1 26 1 3.813 ? bmse000240 1 27 1 3.788 ? bmse000240 1 28 1 3.771 ? bmse000240 1 29 1 3.744 ? bmse000240 1 30 1 3.728 ? bmse000240 1 31 1 3.705 ? bmse000240 1 32 1 3.695 ? bmse000240 1 33 1 3.663 ? bmse000240 1 34 1 3.648 ? bmse000240 1 35 1 3.632 ? bmse000240 1 36 1 3.576 ? bmse000240 1 37 1 3.566 ? bmse000240 1 38 1 3.550 ? bmse000240 1 39 1 3.542 ? bmse000240 1 40 1 3.519 ? bmse000240 1 41 1 3.495 ? bmse000240 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 bmse000240 _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 ? ? bmse000240 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 ? ? bmse000240 2 2 $software_4 ? ? bmse000240 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000240 2 2 ? ? bmse000240 2 3 ? ? bmse000240 2 4 ? ? bmse000240 2 5 ? ? bmse000240 2 6 ? ? bmse000240 2 7 ? ? bmse000240 2 8 ? ? bmse000240 2 9 ? ? bmse000240 2 10 ? ? bmse000240 2 11 ? ? bmse000240 2 12 ? ? bmse000240 2 13 ? ? bmse000240 2 14 ? ? bmse000240 2 15 ? ? bmse000240 2 16 ? ? bmse000240 2 17 ? ? bmse000240 2 18 ? ? bmse000240 2 19 ? ? bmse000240 2 20 ? ? bmse000240 2 21 ? ? bmse000240 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 1 106.516 ? s bmse000240 2 2 1 101.061 ? ? bmse000240 2 3 1 100.717 ? ? bmse000240 2 4 1 94.82 ? ? bmse000240 2 5 1 84.052 ? ? bmse000240 2 6 1 78.996 ? ? bmse000240 2 7 1 76.682 ? ? bmse000240 2 8 1 75.412 ? ? bmse000240 2 9 1 73.975 ? ? bmse000240 2 10 1 73.675 ? d bmse000240 2 11 1 72.185 ? d bmse000240 2 12 1 72.052 ? d bmse000240 2 13 1 71.93 ? ? bmse000240 2 14 1 71.501 ? ? bmse000240 2 15 1 71.14 ? ? bmse000240 2 16 1 70.984 ? ? bmse000240 2 17 1 69.175 ? ? bmse000240 2 18 1 68.517 ? ? bmse000240 2 19 1 65.188 ? ? bmse000240 2 20 1 64.074 ? ? bmse000240 2 21 1 63.85 ? ? bmse000240 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 ? ? 106.516 ? ? ? 1 1 1 C1 ? bmse000240 2 2 1 ? ? 101.061 ? ? ? 1 1 1 C6 ? bmse000240 2 2 1 ? ? 101.061 ? ? ? 1 1 1 C24 ? bmse000240 2 2 1 ? ? 101.061 ? ? ? 1 1 1 C35 ? bmse000240 2 3 1 ? ? 100.717 ? ? ? 1 1 1 C6 ? bmse000240 2 3 1 ? ? 100.717 ? ? ? 1 1 1 C24 ? bmse000240 2 3 1 ? ? 100.717 ? ? ? 1 1 1 C35 ? bmse000240 2 4 1 ? ? 94.82 ? ? ? 1 1 1 C6 ? bmse000240 2 4 1 ? ? 94.82 ? ? ? 1 1 1 C24 ? bmse000240 2 4 1 ? ? 94.82 ? ? ? 1 1 1 C35 ? bmse000240 2 17 1 ? ? 69.175 ? ? ? 1 1 1 C5 ? bmse000240 2 17 1 ? ? 69.175 ? ? ? 1 1 1 C13 ? bmse000240 2 17 1 ? ? 69.175 ? ? ? 1 1 1 C19 ? bmse000240 2 17 1 ? ? 69.175 ? ? ? 1 1 1 C30 ? bmse000240 2 17 1 ? ? 69.175 ? ? ? 1 1 1 C42 ? bmse000240 2 18 1 ? ? 68.517 ? ? ? 1 1 1 C5 ? bmse000240 2 18 1 ? ? 68.517 ? ? ? 1 1 1 C13 ? bmse000240 2 18 1 ? ? 68.517 ? ? ? 1 1 1 C19 ? bmse000240 2 18 1 ? ? 68.517 ? ? ? 1 1 1 C30 ? bmse000240 2 18 1 ? ? 68.517 ? ? ? 1 1 1 C42 ? bmse000240 2 19 1 ? ? 65.188 ? ? ? 1 1 1 C5 ? bmse000240 2 19 1 ? ? 65.188 ? ? ? 1 1 1 C13 ? bmse000240 2 19 1 ? ? 65.188 ? ? ? 1 1 1 C19 ? bmse000240 2 19 1 ? ? 65.188 ? ? ? 1 1 1 C30 ? bmse000240 2 19 1 ? ? 65.188 ? ? ? 1 1 1 C42 ? bmse000240 2 20 1 ? ? 64.074 ? ? ? 1 1 1 C5 ? bmse000240 2 20 1 ? ? 64.074 ? ? ? 1 1 1 C13 ? bmse000240 2 20 1 ? ? 64.074 ? ? ? 1 1 1 C19 ? bmse000240 2 20 1 ? ? 64.074 ? ? ? 1 1 1 C30 ? bmse000240 2 20 1 ? ? 64.074 ? ? ? 1 1 1 C42 ? bmse000240 2 21 1 ? ? 63.85 ? ? ? 1 1 1 C5 ? bmse000240 2 21 1 ? ? 63.85 ? ? ? 1 1 1 C13 ? bmse000240 2 21 1 ? ? 63.85 ? ? ? 1 1 1 C19 ? bmse000240 2 21 1 ? ? 63.85 ? ? ? 1 1 1 C30 ? bmse000240 2 21 1 ? ? 63.85 ? ? ? 1 1 1 C42 ? bmse000240 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 ? ? bmse000240 2 2 ? ? bmse000240 2 3 ? ? bmse000240 2 4 ? ? bmse000240 2 5 ? ? bmse000240 2 6 ? ? bmse000240 2 7 ? ? bmse000240 2 8 ? ? bmse000240 2 9 ? ? bmse000240 2 10 ? ? bmse000240 2 11 ? ? bmse000240 2 12 ? ? bmse000240 2 13 ? ? bmse000240 2 14 ? ? bmse000240 2 15 ? ? bmse000240 2 16 ? ? bmse000240 2 17 ? ? bmse000240 2 18 ? ? bmse000240 2 19 ? ? bmse000240 2 20 ? ? bmse000240 2 21 ? ? bmse000240 2 22 ? ? bmse000240 2 23 ? ? bmse000240 2 24 ? ? bmse000240 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 83.720 ? Height bmse000240 2 2 69.495 ? Height bmse000240 2 3 79.026 ? Height bmse000240 2 4 69.554 ? Height bmse000240 2 5 65.012 ? Height bmse000240 2 6 60.388 ? Height bmse000240 2 7 65.028 ? Height bmse000240 2 8 68.644 ? Height bmse000240 2 9 64.020 ? Height bmse000240 2 10 79.049 ? Height bmse000240 2 11 76.954 ? Height bmse000240 2 12 94.028 ? Height bmse000240 2 13 77.831 ? Height bmse000240 2 14 75.750 ? Height bmse000240 2 15 87.991 ? Height bmse000240 2 16 103.548 ? Height bmse000240 2 17 61.909 ? Height bmse000240 2 18 72.171 ? Height bmse000240 2 19 85.195 ? Height bmse000240 2 20 49.294 ? Height bmse000240 2 21 45.740 ? Height bmse000240 2 22 67.052 ? Height bmse000240 2 23 51.003 ? Height bmse000240 2 24 83.598 ? Height bmse000240 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 1 106.534 ? bmse000240 2 2 1 101.077 ? bmse000240 2 3 1 100.734 ? bmse000240 2 4 1 94.840 ? bmse000240 2 5 1 84.064 ? bmse000240 2 6 1 79.008 ? bmse000240 2 7 1 76.698 ? bmse000240 2 8 1 75.430 ? bmse000240 2 9 1 73.996 ? bmse000240 2 10 1 73.720 ? bmse000240 2 11 1 73.667 ? bmse000240 2 12 1 72.217 ? bmse000240 2 13 1 72.195 ? bmse000240 2 14 1 72.089 ? bmse000240 2 15 1 72.057 ? bmse000240 2 16 1 71.951 ? bmse000240 2 17 1 71.514 ? bmse000240 2 18 1 71.159 ? bmse000240 2 19 1 71.000 ? bmse000240 2 20 1 69.193 ? bmse000240 2 21 1 68.538 ? bmse000240 2 22 1 65.210 ? bmse000240 2 23 1 64.095 ? bmse000240 2 24 1 63.871 ? bmse000240 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 bmse000240 _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 ? ? bmse000240 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 ? ? bmse000240 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000240 3 2 ? ? bmse000240 3 3 ? ? bmse000240 3 4 ? ? bmse000240 3 5 ? ? bmse000240 3 6 ? ? bmse000240 3 7 ? ? bmse000240 3 8 ? ? bmse000240 3 9 ? ? bmse000240 3 10 ? ? bmse000240 3 11 ? ? bmse000240 3 12 ? ? bmse000240 3 13 ? ? bmse000240 3 14 ? ? bmse000240 3 15 ? ? bmse000240 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 1 101.062 ? s bmse000240 3 2 1 100.718 ? ? bmse000240 3 3 1 94.822 ? ? bmse000240 3 4 1 84.052 ? ? bmse000240 3 5 1 78.999 ? ? bmse000240 3 6 1 76.681 ? ? bmse000240 3 7 1 75.411 ? ? bmse000240 3 8 1 73977 ? ? bmse000240 3 9 1 73.678 ? d bmse000240 3 10 1 72.186 ? d bmse000240 3 11 1 72.051 ? d bmse000240 3 12 1 71.93 ? ? bmse000240 3 13 1 71.502 ? ? bmse000240 3 14 1 71.139 ? ? bmse000240 3 15 1 70.985 ? ? bmse000240 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 ? ? 101.062 ? ? ? 1 1 1 C6 ? bmse000240 3 1 1 ? ? 101.062 ? ? ? 1 1 1 C24 ? bmse000240 3 1 1 ? ? 101.062 ? ? ? 1 1 1 C35 ? bmse000240 3 2 1 ? ? 100.718 ? ? ? 1 1 1 C6 ? bmse000240 3 2 1 ? ? 100.718 ? ? ? 1 1 1 C24 ? bmse000240 3 2 1 ? ? 100.718 ? ? ? 1 1 1 C35 ? bmse000240 3 3 1 ? ? 94.822 ? ? ? 1 1 1 C6 ? bmse000240 3 3 1 ? ? 94.822 ? ? ? 1 1 1 C24 ? bmse000240 3 3 1 ? ? 94.822 ? ? ? 1 1 1 C35 ? bmse000240 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 bmse000240 _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 ? ? bmse000240 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 ? ? bmse000240 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000240 4 2 ? ? bmse000240 4 3 ? ? bmse000240 4 4 ? ? bmse000240 4 5 ? ? bmse000240 4 6 ? ? bmse000240 4 7 ? ? bmse000240 4 8 ? ? bmse000240 4 9 ? ? bmse000240 4 10 ? ? bmse000240 4 11 ? ? bmse000240 4 12 ? ? bmse000240 4 13 ? ? bmse000240 4 14 ? ? bmse000240 4 15 ? ? bmse000240 4 16 ? ? bmse000240 4 17 ? ? bmse000240 4 18 ? ? bmse000240 4 19 ? ? bmse000240 4 20 ? ? bmse000240 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 1 101.059 ? positive ? s bmse000240 4 2 1 100.715 ? positive ? ? bmse000240 4 3 1 94.819 ? positive ? ? bmse000240 4 4 1 84.049 ? positive ? ? bmse000240 4 5 1 78.999 ? positive ? ? bmse000240 4 6 1 76.681 ? positive ? ? bmse000240 4 7 1 75.414 ? positive ? ? bmse000240 4 8 1 73.977 ? positive ? ? bmse000240 4 9 1 73.675 ? positive ? d bmse000240 4 10 1 72.186 ? positive ? d bmse000240 4 11 1 72.054 ? positive ? d bmse000240 4 12 1 71.93 ? positive ? ? bmse000240 4 13 1 71.502 ? positive ? ? bmse000240 4 14 1 71.142 ? positive ? ? bmse000240 4 15 1 70.985 ? positive ? ? bmse000240 4 16 1 69.172 ? negative ? ? bmse000240 4 17 1 68.521 ? negative ? ? bmse000240 4 18 1 65.188 ? negative ? ? bmse000240 4 19 1 64.078 ? negative ? ? bmse000240 4 20 1 63.85 ? negative ? ? bmse000240 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 ? ? 101.059 ? ? ? 1 1 1 C6 ? bmse000240 4 1 1 ? ? 101.059 ? ? ? 1 1 1 C24 ? bmse000240 4 1 1 ? ? 101.059 ? ? ? 1 1 1 C35 ? bmse000240 4 2 1 ? ? 100.715 ? ? ? 1 1 1 C6 ? bmse000240 4 2 1 ? ? 100.715 ? ? ? 1 1 1 C24 ? bmse000240 4 2 1 ? ? 100.715 ? ? ? 1 1 1 C35 ? bmse000240 4 3 1 ? ? 94.819 ? ? ? 1 1 1 C6 ? bmse000240 4 3 1 ? ? 94.819 ? ? ? 1 1 1 C24 ? bmse000240 4 3 1 ? ? 94.819 ? ? ? 1 1 1 C35 ? bmse000240 4 16 1 ? ? 69.172 ? ? ? 1 1 1 C5 ? bmse000240 4 16 1 ? ? 69.172 ? ? ? 1 1 1 C13 ? bmse000240 4 16 1 ? ? 69.172 ? ? ? 1 1 1 C19 ? bmse000240 4 16 1 ? ? 69.172 ? ? ? 1 1 1 C30 ? bmse000240 4 16 1 ? ? 69.172 ? ? ? 1 1 1 C42 ? bmse000240 4 17 1 ? ? 68.521 ? ? ? 1 1 1 C5 ? bmse000240 4 17 1 ? ? 68.521 ? ? ? 1 1 1 C13 ? bmse000240 4 17 1 ? ? 68.521 ? ? ? 1 1 1 C19 ? bmse000240 4 17 1 ? ? 68.521 ? ? ? 1 1 1 C30 ? bmse000240 4 17 1 ? ? 68.521 ? ? ? 1 1 1 C42 ? bmse000240 4 18 1 ? ? 65.188 ? ? ? 1 1 1 C5 ? bmse000240 4 18 1 ? ? 65.188 ? ? ? 1 1 1 C13 ? bmse000240 4 18 1 ? ? 65.188 ? ? ? 1 1 1 C19 ? bmse000240 4 18 1 ? ? 65.188 ? ? ? 1 1 1 C30 ? bmse000240 4 18 1 ? ? 65.188 ? ? ? 1 1 1 C42 ? bmse000240 4 19 1 ? ? 64.078 ? ? ? 1 1 1 C5 ? bmse000240 4 19 1 ? ? 64.078 ? ? ? 1 1 1 C13 ? bmse000240 4 19 1 ? ? 64.078 ? ? ? 1 1 1 C19 ? bmse000240 4 19 1 ? ? 64.078 ? ? ? 1 1 1 C30 ? bmse000240 4 19 1 ? ? 64.078 ? ? ? 1 1 1 C42 ? bmse000240 4 20 1 ? ? 63.85 ? ? ? 1 1 1 C5 ? bmse000240 4 20 1 ? ? 63.85 ? ? ? 1 1 1 C13 ? bmse000240 4 20 1 ? ? 63.85 ? ? ? 1 1 1 C19 ? bmse000240 4 20 1 ? ? 63.85 ? ? ? 1 1 1 C30 ? bmse000240 4 20 1 ? ? 63.85 ? ? ? 1 1 1 C42 ? bmse000240 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 bmse000240 _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 ? ? bmse000240 5 2 C 13 "Full C" ? 5534.03431101273 ? ? bmse000240 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 ? ? bmse000240 5 3 $software_3 ? ? bmse000240 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? "1 bond" bmse000240 5 2 ? ? bmse000240 5 3 ? ? bmse000240 5 4 ? ? bmse000240 5 5 ? ? bmse000240 5 6 ? ? bmse000240 5 7 ? ? bmse000240 5 8 ? ? bmse000240 5 9 ? ? bmse000240 5 10 ? ? bmse000240 5 11 ? ? bmse000240 5 12 ? ? bmse000240 5 13 ? ? bmse000240 5 14 ? ? bmse000240 5 15 ? ? bmse000240 5 16 ? ? bmse000240 5 17 ? ? bmse000240 5 18 ? ? bmse000240 5 19 ? ? bmse000240 5 20 ? ? bmse000240 5 21 ? ? bmse000240 5 22 ? ? bmse000240 5 23 ? ? bmse000240 5 24 ? ? bmse000240 5 25 ? ? bmse000240 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 4.987 ? ? bmse000240 5 1 2 100.834 ? ? bmse000240 5 2 1 5.424 ? ? bmse000240 5 2 2 94.754 ? ? bmse000240 5 3 1 3.891 ? ? bmse000240 5 3 2 84.015 ? ? bmse000240 5 4 1 4.22 ? ? bmse000240 5 4 2 78.958 ? ? bmse000240 5 5 1 4.056 ? ? bmse000240 5 5 2 76.65 ? ? bmse000240 5 6 1 3.753 ? ? bmse000240 5 6 2 75.379 ? ? bmse000240 5 7 1 4.051 ? ? bmse000240 5 7 2 73.952 ? ? bmse000240 5 8 1 3.994 ? ? bmse000240 5 8 2 73.685 ? ? bmse000240 5 9 1 3.741 ? ? bmse000240 5 9 2 73.642 ? ? bmse000240 5 10 1 3.562 ? ? bmse000240 5 10 2 73.597 ? ? bmse000240 5 11 1 3.525 ? ? bmse000240 5 11 2 72.158 ? ? bmse000240 5 12 1 3.832 ? ? bmse000240 5 12 2 72.156 ? ? bmse000240 5 13 1 3.864 ? ? bmse000240 5 13 2 72.165 ? ? bmse000240 5 14 1 3.895 ? ? bmse000240 5 14 2 72.031 ? ? bmse000240 5 15 1 4.037 ? ? bmse000240 5 15 2 72.004 ? ? bmse000240 5 16 1 3.979 ? ? bmse000240 5 16 2 71.903 ? ? bmse000240 5 17 1 4.141 ? ? bmse000240 5 17 2 71.469 ? ? bmse000240 5 18 1 3.826 ? ? bmse000240 5 18 2 71.012 ? ? bmse000240 5 19 1 3.863 ? ? bmse000240 5 19 2 69.159 ? ? bmse000240 5 20 1 3.717 ? ? bmse000240 5 20 2 69.123 ? ? bmse000240 5 21 1 3.664 ? ? bmse000240 5 21 2 68.502 ? ? bmse000240 5 22 1 4.047 ? ? bmse000240 5 22 2 68.484 ? ? bmse000240 5 23 1 3.803 ? ? bmse000240 5 23 2 65.151 ? ? bmse000240 5 24 1 3.667 ? ? bmse000240 5 24 2 64.047 ? ? bmse000240 5 25 1 3.74 ? ? bmse000240 5 25 2 63.821 ? ? bmse000240 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 ? ? 4.987 ? ? ? 1 1 1 H78 ? bmse000240 5 1 1 ? ? 4.987 ? ? ? 1 1 1 H67 ? bmse000240 5 1 1 ? ? 4.987 ? ? ? 1 1 1 H49 ? bmse000240 5 1 2 ? ? 100.834 ? ? ? 1 1 1 C6 ? bmse000240 5 1 2 ? ? 100.834 ? ? ? 1 1 1 C24 ? bmse000240 5 1 2 ? ? 100.834 ? ? ? 1 1 1 C35 ? bmse000240 5 2 1 ? ? 5.424 ? ? ? 1 1 1 H78 ? bmse000240 5 2 1 ? ? 5.424 ? ? ? 1 1 1 H67 ? bmse000240 5 2 1 ? ? 5.424 ? ? ? 1 1 1 H49 ? bmse000240 5 2 2 ? ? 94.754 ? ? ? 1 1 1 C6 ? bmse000240 5 2 2 ? ? 94.754 ? ? ? 1 1 1 C24 ? bmse000240 5 2 2 ? ? 94.754 ? ? ? 1 1 1 C35 ? bmse000240 5 19 2 ? ? 69.159 ? ? ? 1 1 1 C5 9 bmse000240 5 19 2 ? ? 69.159 ? ? ? 1 1 1 C13 9 bmse000240 5 19 2 ? ? 69.159 ? ? ? 1 1 1 C19 9 bmse000240 5 19 2 ? ? 69.159 ? ? ? 1 1 1 C30 9 bmse000240 5 19 2 ? ? 69.159 ? ? ? 1 1 1 C42 9 bmse000240 5 20 2 ? ? 69.123 ? ? ? 1 1 1 C5 9 bmse000240 5 20 2 ? ? 69.123 ? ? ? 1 1 1 C13 9 bmse000240 5 20 2 ? ? 69.123 ? ? ? 1 1 1 C19 9 bmse000240 5 20 2 ? ? 69.123 ? ? ? 1 1 1 C30 9 bmse000240 5 20 2 ? ? 69.123 ? ? ? 1 1 1 C42 9 bmse000240 5 21 2 ? ? 68.502 ? ? ? 1 1 1 C5 9 bmse000240 5 21 2 ? ? 68.502 ? ? ? 1 1 1 C13 9 bmse000240 5 21 2 ? ? 68.502 ? ? ? 1 1 1 C19 9 bmse000240 5 21 2 ? ? 68.502 ? ? ? 1 1 1 C30 9 bmse000240 5 21 2 ? ? 68.502 ? ? ? 1 1 1 C42 9 bmse000240 5 22 2 ? ? 68.484 ? ? ? 1 1 1 C5 9 bmse000240 5 22 2 ? ? 68.484 ? ? ? 1 1 1 C13 9 bmse000240 5 22 2 ? ? 68.484 ? ? ? 1 1 1 C19 9 bmse000240 5 22 2 ? ? 68.484 ? ? ? 1 1 1 C30 9 bmse000240 5 22 2 ? ? 68.484 ? ? ? 1 1 1 C42 9 bmse000240 5 23 2 ? ? 65.151 ? ? ? 1 1 1 C5 9 bmse000240 5 23 2 ? ? 65.151 ? ? ? 1 1 1 C13 9 bmse000240 5 23 2 ? ? 65.151 ? ? ? 1 1 1 C19 9 bmse000240 5 23 2 ? ? 65.151 ? ? ? 1 1 1 C30 9 bmse000240 5 23 2 ? ? 65.151 ? ? ? 1 1 1 C42 9 bmse000240 5 24 2 ? ? 64.047 ? ? ? 1 1 1 C5 9 bmse000240 5 24 2 ? ? 64.047 ? ? ? 1 1 1 C13 9 bmse000240 5 24 2 ? ? 64.047 ? ? ? 1 1 1 C19 9 bmse000240 5 24 2 ? ? 64.047 ? ? ? 1 1 1 C30 9 bmse000240 5 24 2 ? ? 64.047 ? ? ? 1 1 1 C42 9 bmse000240 5 25 2 ? ? 63.821 ? ? ? 1 1 1 C5 9 bmse000240 5 25 2 ? ? 63.821 ? ? ? 1 1 1 C13 9 bmse000240 5 25 2 ? ? 63.821 ? ? ? 1 1 1 C19 9 bmse000240 5 25 2 ? ? 63.821 ? ? ? 1 1 1 C30 9 bmse000240 5 25 2 ? ? 63.821 ? ? ? 1 1 1 C42 9 bmse000240 5 stop_ save_