data_bmse000020 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000020 _Entry.Title D_psicose _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name D_psicose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000020 2 Mark Anderson M. E. ? bmse000020 3 John Markley J. L. ? bmse000020 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 bmse000020 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000020 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 6 bmse000020 "1H chemical shifts" 7 bmse000020 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" bmse000020 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000020 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000020 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000020 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000020 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000020 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000020 8 2010-07-22 2010-07-22 update BMRB "Removed bad 13C data and spectra" bmse000020 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000020 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000020 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000020 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000020 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000020 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000020 15 2011-04-20 2011-04-20 update BMRB "Removed previous peak lists" bmse000020 16 2011-04-20 2011-04-20 update BMRB "Replaced spectral data with new data and images" bmse000020 17 2011-04-29 2011-04-29 update BMRB "Reprocessed assignments for new data" bmse000020 18 2011-07-08 2011-07-08 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000020 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000020 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000020 21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164872 to database loop" bmse000020 22 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000020 23 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000020 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000020 _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. ? bmse000020 1 2 T. Barrett T. ? ? bmse000020 1 3 D. Benson D. A. ? bmse000020 1 4 S. Bryant S. H. ? bmse000020 1 5 K. Canese K. ? ? bmse000020 1 6 V. Chetvenin V. ? ? bmse000020 1 7 D. Church D. M. ? bmse000020 1 8 M. DiCuccio M. ? ? bmse000020 1 9 R. Edgar R. ? ? bmse000020 1 10 S. Federhen S. ? ? bmse000020 1 11 L. Geer L. Y. ? bmse000020 1 12 W. Helmberg W. ? ? bmse000020 1 13 Y. Kapustin Y. ? ? bmse000020 1 14 D. Kenton D. L. ? bmse000020 1 15 O. Khovayko O. ? ? bmse000020 1 16 D. Lipman D. J. ? bmse000020 1 17 T. Madden T. L. ? bmse000020 1 18 D. Maglott D. R. ? bmse000020 1 19 J. Ostell J. ? ? bmse000020 1 20 K. Pruitt K. D. ? bmse000020 1 21 G. Schuler G. D. ? bmse000020 1 22 L. Schriml L. M. ? bmse000020 1 23 E. Sequeira E. ? ? bmse000020 1 24 S. Sherry S. T. ? bmse000020 1 25 K. Sirotkin K. ? ? bmse000020 1 26 A. Souvorov A. ? ? bmse000020 1 27 G. Starchenko G. ? ? bmse000020 1 28 T. Suzek T. O. ? bmse000020 1 29 R. Tatusov R. ? ? bmse000020 1 30 T. Tatusova T. A. ? bmse000020 1 31 L. Bagner L. ? ? bmse000020 1 32 E. Yaschenko E. ? ? bmse000020 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000020 _Assembly.ID 1 _Assembly.Name D-Psicose _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 D_psicose 1 $D_psicose yes native no no . . . bmse000020 1 stop_ save_ save_D_psicose _Entity.Sf_category entity _Entity.Sf_framecode D_psicose _Entity.Entry_ID bmse000020 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-Psicose _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 bmse000020 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 bmse000020 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $D_psicose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000020 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 bmse000020 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $D_psicose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000020 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000020 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Psicose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/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 'C6 H12 O6' _Chem_comp.Formula_weight 180.1558800000 _Chem_comp.Formula_mono_iso_wt_nat 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C 186.083517145 _Chem_comp.Formula_mono_iso_wt_15N 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C_15N 186.083517145 _Chem_comp.Image_file_name standards/D_psicose/lit/8700.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_psicose/lit/8700.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 D-Altrulose synonym bmse000020 1 D-ribo-2-Hexulose synonym bmse000020 1 D-Psicose synonym bmse000020 1 D-Pseudofructose synonym bmse000020 1 D-Allulose synonym bmse000020 1 D-erythro-Hexulose synonym bmse000020 1 D-ribo-2-Ketohexulose synonym bmse000020 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 (3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC bmse000020 1 (3R,4R,5R)-2-methyloltetrahydropyran-2,3,4,5-tetrol IUPAC_TRADITIONAL bmse000020 1 (3R,4R,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_CAS bmse000020 1 (3R,4R,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_OPENEYE bmse000020 1 (3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC_SYSTEMATIC bmse000020 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O bmse000020 1 canonical C1C(C(C(C(O1)(CO)O)O)O)O bmse000020 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 4.2690 0.9535 bmse000020 1 C2 C ? ? ? ? 3.4030 0.4535 bmse000020 1 O3 O ? ? ? ? 5.1350 0.4535 bmse000020 1 C4 C ? ? ? ? 4.7690 1.8195 bmse000020 1 O5 O ? ? ? ? 3.7690 1.8195 bmse000020 1 C6 C ? ? ? ? 3.4030 -0.5465 bmse000020 1 O7 O ? ? ? ? 2.5369 0.9535 bmse000020 1 C8 C ? ? ? ? 5.1350 -0.5465 bmse000020 1 O9 O ? ? ? ? 5.7690 1.8195 bmse000020 1 C10 C ? ? ? ? 4.2690 -1.0465 bmse000020 1 O11 O ? ? ? ? 2.5369 -1.0465 bmse000020 1 O12 O ? ? ? ? 4.2690 -2.0465 bmse000020 1 H13 H ? ? ? ? 3.4030 1.0735 bmse000020 1 H14 H ? ? ? ? 4.8766 2.4301 bmse000020 1 H15 H ? ? ? ? 4.1864 2.0316 bmse000020 1 H16 H ? ? ? ? 4.0790 2.3565 bmse000020 1 H17 H ? ? ? ? 3.4030 -1.1665 bmse000020 1 H18 H ? ? ? ? 2.0000 0.6435 bmse000020 1 H19 H ? ? ? ? 5.3471 -1.1291 bmse000020 1 H20 H ? ? ? ? 5.7456 -0.4388 bmse000020 1 H21 H ? ? ? ? 6.0790 2.3565 bmse000020 1 H22 H ? ? ? ? 4.8059 -1.3565 bmse000020 1 H23 H ? ? ? ? 2.5369 -1.6665 bmse000020 1 H24 H ? ? ? ? 4.8059 -2.3565 bmse000020 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 bmse000020 1 C2 C2 BMRB bmse000020 1 O3 O3 BMRB bmse000020 1 C4 C4 BMRB bmse000020 1 O5 O5 BMRB bmse000020 1 C6 C6 BMRB bmse000020 1 O7 O7 BMRB bmse000020 1 C8 C8 BMRB bmse000020 1 O9 O9 BMRB bmse000020 1 C10 C10 BMRB bmse000020 1 O11 O11 BMRB bmse000020 1 O12 O12 BMRB bmse000020 1 H13 H13 BMRB bmse000020 1 H14 H14 BMRB bmse000020 1 H15 H15 BMRB bmse000020 1 H16 H16 BMRB bmse000020 1 H17 H17 BMRB bmse000020 1 H18 H18 BMRB bmse000020 1 H19 H19 BMRB bmse000020 1 H20 H20 BMRB bmse000020 1 H21 H21 BMRB bmse000020 1 H22 H22 BMRB bmse000020 1 H23 H23 BMRB bmse000020 1 H24 H24 BMRB bmse000020 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C2 ? bmse000020 1 2 covalent SING C1 O3 ? bmse000020 1 3 covalent SING C1 C4 ? bmse000020 1 4 covalent SING C1 O5 ? bmse000020 1 5 covalent SING C2 C6 ? bmse000020 1 6 covalent SING C2 O7 ? bmse000020 1 7 covalent SING C2 H13 ? bmse000020 1 8 covalent SING O3 C8 ? bmse000020 1 9 covalent SING C4 O9 ? bmse000020 1 10 covalent SING C4 H14 ? bmse000020 1 11 covalent SING C4 H15 ? bmse000020 1 12 covalent SING O5 H16 ? bmse000020 1 13 covalent SING C6 C10 ? bmse000020 1 14 covalent SING C6 O11 ? bmse000020 1 15 covalent SING C6 H17 ? bmse000020 1 16 covalent SING O7 H18 ? bmse000020 1 17 covalent SING C8 C10 ? bmse000020 1 18 covalent SING C8 H19 ? bmse000020 1 19 covalent SING C8 H20 ? bmse000020 1 20 covalent SING O9 H21 ? bmse000020 1 21 covalent SING C10 O12 ? bmse000020 1 22 covalent SING C10 H22 ? bmse000020 1 23 covalent SING O11 H23 ? bmse000020 1 24 covalent SING O12 H24 ? bmse000020 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 85164872 sid ? D-Psicose ? "matching entry" ? bmse000020 1 no PubChem 8700 sid ? D-Psicose ? "matching entry" ? bmse000020 1 no PubChem 441036 cid ? D-Psicose ? "matching entry" ? bmse000020 1 no KEGG C06468 "compound ID" ? D-Psicose ? "matching entry" ? bmse000020 1 no "CAS Registry" 551-68-8 "registry number" ? D-Psicose ? "matching entry" ? bmse000020 1 no CHEBI 27605 ? ? D-Psicose ? "matching entry" ? bmse000020 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 bmse000020 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000020 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D-psicose "natural abundance" 1 $D_psicose ? Solute 100 ? ? mM ? sigma D-psicose ? bmse000020 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000020 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000020 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000020 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000020 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000020 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D-psicose "natural abundance" 1 $D_psicose ? Solute 0.5 ? ? mM ? sigma D-psicose ? bmse000020 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000020 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000020 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000020 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000020 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000020 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D-psicose "natural abundance" 1 $D_psicose ? Solute 2.0 ? ? mM ? sigma D-psicose ? bmse000020 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000020 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000020 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000020 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000020 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000020 _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 bmse000020 1 temperature 298 ? K bmse000020 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000020 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000020 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000020 1 Processing bmse000020 1 "Data analysis" bmse000020 1 "Peak picking" bmse000020 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000020 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000020 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000020 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/D_psicose/nmr/bmse000020/1H.5/* "Time-domain (raw spectral data)" ? bmse000020 1 1 standards/D_psicose/nmr/bmse000020/spectra_png/1H.5/00.png "Spectral image" ? bmse000020 1 1 standards/D_psicose/nmr/bmse000020/spectra_png/1H.5/01.png "Spectral image" ? bmse000020 1 1 standards/D_psicose/nmr/bmse000020/spectra_png/1H.5/02.png "Spectral image" ? bmse000020 1 2 standards/D_psicose/nmr/bmse000020/1H_2/* "Time-domain (raw spectral data)" ? bmse000020 1 2 standards/D_psicose/nmr/bmse000020/spectra_png/1H_2/00.png "Spectral image" ? bmse000020 1 2 standards/D_psicose/nmr/bmse000020/spectra_png/1H_2/01.png "Spectral image" ? bmse000020 1 2 standards/D_psicose/nmr/bmse000020/spectra_png/1H_2/02.png "Spectral image" ? bmse000020 1 3 standards/D_psicose/nmr/bmse000020/1H/* "Time-domain (raw spectral data)" ? bmse000020 1 3 standards/D_psicose/nmr/bmse000020/spectra_png/1H/00.png "Spectral image" ? bmse000020 1 3 standards/D_psicose/nmr/bmse000020/spectra_png/1H/01.png "Spectral image" ? bmse000020 1 3 standards/D_psicose/nmr/bmse000020/spectra_png/1H/02.png "Spectral image" ? bmse000020 1 4 standards/D_psicose/nmr/bmse000020/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000020 1 4 standards/D_psicose/nmr/bmse000020/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000020 1 4 standards/D_psicose/nmr/bmse000020/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000020 1 5 standards/D_psicose/nmr/bmse000020/13C/* "Time-domain (raw spectral data)" ? bmse000020 1 5 standards/D_psicose/nmr/bmse000020/spectra_png/13C/00.png "Spectral image" ? bmse000020 1 5 standards/D_psicose/nmr/bmse000020/spectra_png/13C/01.png "Spectral image" ? bmse000020 1 5 standards/D_psicose/nmr/bmse000020/spectra_png/13C/02.png "Spectral image" ? bmse000020 1 6 standards/D_psicose/nmr/bmse000020/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000020 1 6 standards/D_psicose/nmr/bmse000020/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000020 1 6 standards/D_psicose/nmr/bmse000020/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000020 1 7 standards/D_psicose/nmr/bmse000020/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000020 1 7 standards/D_psicose/nmr/bmse000020/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000020 1 7 standards/D_psicose/nmr/bmse000020/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000020 1 8 standards/D_psicose/nmr/bmse000020/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000020 1 8 standards/D_psicose/nmr/bmse000020/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000020 1 8 standards/D_psicose/nmr/bmse000020/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000020 1 9 standards/D_psicose/nmr/bmse000020/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000020 1 9 standards/D_psicose/nmr/bmse000020/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000020 1 9 standards/D_psicose/nmr/bmse000020/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000020 1 10 standards/D_psicose/nmr/bmse000020/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000020 1 10 standards/D_psicose/nmr/bmse000020/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000020 1 10 standards/D_psicose/nmr/bmse000020/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000020 1 11 standards/D_psicose/nmr/bmse000020/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000020 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 bmse000020 _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 ? ? ? bmse000020 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000020 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 bmse000020 _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 bmse000020 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000020 1 3 "1D 13C" 1 $sample_1 bmse000020 1 4 "1D DEPT90" 1 $sample_1 bmse000020 1 5 "1D DEPT135" 1 $sample_1 bmse000020 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000020 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000020 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000020 1 9 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000020 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000020 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 13 108.404 ? ? 1 ? ? ? C1 ? bmse000020 1 2 1 1 1 C2 C 13 85.459 ? ? 4 ? ? ? C2 ? bmse000020 1 3 1 1 1 C4 C 13 66.933 ? ? 4 ? ? ? C4 ? bmse000020 1 4 1 1 1 C6 C 13 77.352 ? ? 4 ? ? ? C6 ? bmse000020 1 5 1 1 1 C8 C 13 66.695 ? ? 4 ? ? ? C8 ? bmse000020 1 6 1 1 1 C10 C 13 74.476 ? ? 4 ? ? ? C10 ? bmse000020 1 7 1 1 1 H13 H 1 4.338 ? ? 4 ? ? ? H13 ? bmse000020 1 8 1 1 1 H14 H 1 4.195 ? ? 4 ? ? ? H14 ? bmse000020 1 9 1 1 1 H15 H 1 4.091 ? ? 4 ? ? ? H15 ? bmse000020 1 10 1 1 1 H17 H 1 4.002 ? ? 4 ? ? ? H17 ? bmse000020 1 11 1 1 1 H19 H 1 3.792 ? ? 4 ? ? ? H19 ? bmse000020 1 12 1 1 1 H20 H 1 3.633 ? ? 4 ? ? ? H20 ? bmse000020 1 13 1 1 1 H22 H 1 3.432 ? ? 4 ? ? ? H22 ? bmse000020 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000020 1 2 2 bmse000020 1 2 4 bmse000020 1 2 6 bmse000020 1 3 3 bmse000020 1 3 5 bmse000020 1 4 7 bmse000020 1 4 8 bmse000020 1 4 9 bmse000020 1 4 10 bmse000020 1 4 11 bmse000020 1 4 12 bmse000020 1 4 13 bmse000020 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 bmse000020 _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 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000020 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000020 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000020 1 2 ? ? bmse000020 1 3 ? ? bmse000020 1 4 ? ? bmse000020 1 5 ? ? bmse000020 1 6 ? ? bmse000020 1 7 ? ? bmse000020 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.38 ? integration bmse000020 1 2 0.81 ? integration bmse000020 1 3 3.98 ? integration bmse000020 1 4 3.16 ? integration bmse000020 1 5 7.40 ? integration bmse000020 1 6 9.67 ? integration bmse000020 1 7 1.00 ? integration bmse000020 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.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.338 ? ? ? dd bmse000020 1 2 1 4.195 ? ? ? m bmse000020 1 3 1 4.091 ? ? ? m bmse000020 1 4 1 4.002 ? ? ? m bmse000020 1 5 1 3.792 ? ? ? m bmse000020 1 6 1 3.633 ? ? ? m bmse000020 1 7 1 3.432 ? ? ? d bmse000020 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.338 ? ? ? 1 1 1 1 H13 ? bmse000020 1 1 1 ? ? 4.338 ? ? ? 1 1 1 1 H14 ? bmse000020 1 1 1 ? ? 4.338 ? ? ? 1 1 1 1 H15 ? bmse000020 1 1 1 ? ? 4.338 ? ? ? 1 1 1 1 H17 ? bmse000020 1 1 1 ? ? 4.338 ? ? ? 1 1 1 1 H19 ? bmse000020 1 1 1 ? ? 4.338 ? ? ? 1 1 1 1 H20 ? bmse000020 1 1 1 ? ? 4.338 ? ? ? 1 1 1 1 H22 ? bmse000020 1 2 1 ? ? 4.195 ? ? ? 1 1 1 1 H13 ? bmse000020 1 2 1 ? ? 4.195 ? ? ? 1 1 1 1 H14 ? bmse000020 1 2 1 ? ? 4.195 ? ? ? 1 1 1 1 H15 ? bmse000020 1 2 1 ? ? 4.195 ? ? ? 1 1 1 1 H17 ? bmse000020 1 2 1 ? ? 4.195 ? ? ? 1 1 1 1 H19 ? bmse000020 1 2 1 ? ? 4.195 ? ? ? 1 1 1 1 H20 ? bmse000020 1 2 1 ? ? 4.195 ? ? ? 1 1 1 1 H22 ? bmse000020 1 3 1 ? ? 4.091 ? ? ? 1 1 1 1 H13 ? bmse000020 1 3 1 ? ? 4.091 ? ? ? 1 1 1 1 H14 ? bmse000020 1 3 1 ? ? 4.091 ? ? ? 1 1 1 1 H15 ? bmse000020 1 3 1 ? ? 4.091 ? ? ? 1 1 1 1 H17 ? bmse000020 1 3 1 ? ? 4.091 ? ? ? 1 1 1 1 H19 ? bmse000020 1 3 1 ? ? 4.091 ? ? ? 1 1 1 1 H20 ? bmse000020 1 3 1 ? ? 4.091 ? ? ? 1 1 1 1 H22 ? bmse000020 1 4 1 ? ? 4.002 ? ? ? 1 1 1 1 H13 ? bmse000020 1 4 1 ? ? 4.002 ? ? ? 1 1 1 1 H14 ? bmse000020 1 4 1 ? ? 4.002 ? ? ? 1 1 1 1 H15 ? bmse000020 1 4 1 ? ? 4.002 ? ? ? 1 1 1 1 H17 ? bmse000020 1 4 1 ? ? 4.002 ? ? ? 1 1 1 1 H19 ? bmse000020 1 4 1 ? ? 4.002 ? ? ? 1 1 1 1 H20 ? bmse000020 1 4 1 ? ? 4.002 ? ? ? 1 1 1 1 H22 ? bmse000020 1 5 1 ? ? 3.792 ? ? ? 1 1 1 1 H13 ? bmse000020 1 5 1 ? ? 3.792 ? ? ? 1 1 1 1 H14 ? bmse000020 1 5 1 ? ? 3.792 ? ? ? 1 1 1 1 H15 ? bmse000020 1 5 1 ? ? 3.792 ? ? ? 1 1 1 1 H17 ? bmse000020 1 5 1 ? ? 3.792 ? ? ? 1 1 1 1 H19 ? bmse000020 1 5 1 ? ? 3.792 ? ? ? 1 1 1 1 H20 ? bmse000020 1 5 1 ? ? 3.792 ? ? ? 1 1 1 1 H22 ? bmse000020 1 6 1 ? ? 3.633 ? ? ? 1 1 1 1 H13 ? bmse000020 1 6 1 ? ? 3.633 ? ? ? 1 1 1 1 H14 ? bmse000020 1 6 1 ? ? 3.633 ? ? ? 1 1 1 1 H15 ? bmse000020 1 6 1 ? ? 3.633 ? ? ? 1 1 1 1 H17 ? bmse000020 1 6 1 ? ? 3.633 ? ? ? 1 1 1 1 H19 ? bmse000020 1 6 1 ? ? 3.633 ? ? ? 1 1 1 1 H20 ? bmse000020 1 6 1 ? ? 3.633 ? ? ? 1 1 1 1 H22 ? bmse000020 1 7 1 ? ? 3.432 ? ? ? 1 1 1 1 H13 ? bmse000020 1 7 1 ? ? 3.432 ? ? ? 1 1 1 1 H14 ? bmse000020 1 7 1 ? ? 3.432 ? ? ? 1 1 1 1 H15 ? bmse000020 1 7 1 ? ? 3.432 ? ? ? 1 1 1 1 H17 ? bmse000020 1 7 1 ? ? 3.432 ? ? ? 1 1 1 1 H19 ? bmse000020 1 7 1 ? ? 3.432 ? ? ? 1 1 1 1 H20 ? bmse000020 1 7 1 ? ? 3.432 ? ? ? 1 1 1 1 H22 ? bmse000020 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 ? ? bmse000020 1 2 ? ? bmse000020 1 3 ? ? bmse000020 1 4 ? ? bmse000020 1 5 ? ? bmse000020 1 6 ? ? bmse000020 1 7 ? ? bmse000020 1 8 ? ? bmse000020 1 9 ? ? bmse000020 1 10 ? ? bmse000020 1 11 ? ? bmse000020 1 12 ? ? bmse000020 1 13 ? ? bmse000020 1 14 ? ? bmse000020 1 15 ? ? bmse000020 1 16 ? ? bmse000020 1 17 ? ? bmse000020 1 18 ? ? bmse000020 1 19 ? ? bmse000020 1 20 ? ? bmse000020 1 21 ? ? bmse000020 1 22 ? ? bmse000020 1 23 ? ? bmse000020 1 24 ? ? bmse000020 1 25 ? ? bmse000020 1 26 ? ? bmse000020 1 27 ? ? bmse000020 1 28 ? ? bmse000020 1 29 ? ? bmse000020 1 30 ? ? bmse000020 1 31 ? ? bmse000020 1 32 ? ? bmse000020 1 33 ? ? bmse000020 1 34 ? ? bmse000020 1 35 ? ? bmse000020 1 36 ? ? bmse000020 1 37 ? ? bmse000020 1 38 ? ? bmse000020 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 4.608 ? Height bmse000020 1 2 5.652 ? Height bmse000020 1 3 5.811 ? Height bmse000020 1 4 5.455 ? Height bmse000020 1 5 19.898 ? Height bmse000020 1 6 99.723 ? Height bmse000020 1 7 19.379 ? Height bmse000020 1 8 19.560 ? Height bmse000020 1 9 10.746 ? Height bmse000020 1 10 10.052 ? Height bmse000020 1 11 14.044 ? Height bmse000020 1 12 27.521 ? Height bmse000020 1 13 19.151 ? Height bmse000020 1 14 17.505 ? Height bmse000020 1 15 34.719 ? Height bmse000020 1 16 50.442 ? Height bmse000020 1 17 35.253 ? Height bmse000020 1 18 51.185 ? Height bmse000020 1 19 16.218 ? Height bmse000020 1 20 33.206 ? Height bmse000020 1 21 17.287 ? Height bmse000020 1 22 22.829 ? Height bmse000020 1 23 20.992 ? Height bmse000020 1 24 29.216 ? Height bmse000020 1 25 50.651 ? Height bmse000020 1 26 32.262 ? Height bmse000020 1 27 39.194 ? Height bmse000020 1 28 35.127 ? Height bmse000020 1 29 14.106 ? Height bmse000020 1 30 15.407 ? Height bmse000020 1 31 14.593 ? Height bmse000020 1 32 7.811 ? Height bmse000020 1 33 46.146 ? Height bmse000020 1 34 78.821 ? Height bmse000020 1 35 75.768 ? Height bmse000020 1 36 23.573 ? Height bmse000020 1 37 26.984 ? Height bmse000020 1 38 22.646 ? Height bmse000020 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 4.349 ? bmse000020 1 2 1 4.340 ? bmse000020 1 3 1 4.334 ? bmse000020 1 4 1 4.324 ? bmse000020 1 5 1 4.193 ? bmse000020 1 6 1 4.089 ? bmse000020 1 7 1 4.076 ? bmse000020 1 8 1 4.050 ? bmse000020 1 9 1 4.034 ? bmse000020 1 10 1 4.025 ? bmse000020 1 11 1 4.008 ? bmse000020 1 12 1 4.002 ? bmse000020 1 13 1 3.995 ? bmse000020 1 14 1 3.947 ? bmse000020 1 15 1 3.832 ? bmse000020 1 16 1 3.821 ? bmse000020 1 17 1 3.810 ? bmse000020 1 18 1 3.800 ? bmse000020 1 19 1 3.785 ? bmse000020 1 20 1 3.777 ? bmse000020 1 21 1 3.770 ? bmse000020 1 22 1 3.745 ? bmse000020 1 23 1 3.741 ? bmse000020 1 24 1 3.697 ? bmse000020 1 25 1 3.691 ? bmse000020 1 26 1 3.667 ? bmse000020 1 27 1 3.649 ? bmse000020 1 28 1 3.639 ? bmse000020 1 29 1 3.624 ? bmse000020 1 30 1 3.615 ? bmse000020 1 31 1 3.603 ? bmse000020 1 32 1 3.597 ? bmse000020 1 33 1 3.578 ? bmse000020 1 34 1 3.572 ? bmse000020 1 35 1 3.568 ? bmse000020 1 36 1 3.554 ? bmse000020 1 37 1 3.440 ? bmse000020 1 38 1 3.417 ? bmse000020 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 bmse000020 _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 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000020 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000020 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000020 2 2 ? ? bmse000020 2 3 ? ? bmse000020 2 4 ? ? bmse000020 2 5 ? ? bmse000020 2 6 ? ? bmse000020 2 7 ? ? bmse000020 2 8 ? ? bmse000020 2 9 ? ? bmse000020 2 10 ? ? bmse000020 2 11 ? ? bmse000020 2 12 ? ? bmse000020 2 13 ? ? bmse000020 2 14 ? ? bmse000020 2 15 ? ? bmse000020 2 16 ? ? bmse000020 2 17 ? ? bmse000020 2 18 ? ? bmse000020 2 19 ? ? bmse000020 2 20 ? ? bmse000020 2 21 ? ? bmse000020 2 22 ? ? bmse000020 2 23 ? ? bmse000020 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 108.404 ? ? ? ? bmse000020 2 2 1 106.033 ? ? ? ? bmse000020 2 3 1 101.208 ? ? ? ? bmse000020 2 4 1 100.463 ? ? ? ? bmse000020 2 5 1 85.459 ? ? ? ? bmse000020 2 6 1 77.352 ? ? ? ? bmse000020 2 7 1 74.476 ? ? ? ? bmse000020 2 8 1 73.753 ? ? ? ? bmse000020 2 9 1 73.086 ? ? ? ? bmse000020 2 10 1 73.061 ? ? ? ? bmse000020 2 11 1 72.923 ? ? ? ? bmse000020 2 12 1 71.757 ? ? ? ? bmse000020 2 13 1 68.601 ? ? ? ? bmse000020 2 14 1 68.196 ? ? ? ? bmse000020 2 15 1 67.817 ? ? ? ? bmse000020 2 16 1 66.933 ? ? ? ? bmse000020 2 17 1 66.695 ? ? ? ? bmse000020 2 18 1 65.981 ? ? ? ? bmse000020 2 19 1 65.776 ? ? ? ? bmse000020 2 20 1 65.566 ? ? ? ? bmse000020 2 21 1 65.090 ? ? ? ? bmse000020 2 22 1 64.064 ? ? ? ? bmse000020 2 23 1 60.712 ? ? ? ? bmse000020 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 108.404 ? ? ? 1 1 1 1 C1 ? bmse000020 2 2 1 ? ? 106.033 ? ? ? 1 1 1 1 C1 ? bmse000020 2 3 1 ? ? 101.208 ? ? ? 1 1 1 1 C1 ? bmse000020 2 4 1 ? ? 100.463 ? ? ? 1 1 1 1 C1 ? bmse000020 2 5 1 ? ? 85.459 ? ? ? 1 1 1 1 C10 ? bmse000020 2 5 1 ? ? 85.459 ? ? ? 1 1 1 1 C2 ? bmse000020 2 5 1 ? ? 85.459 ? ? ? 1 1 1 1 C6 ? bmse000020 2 6 1 ? ? 77.352 ? ? ? 1 1 1 1 C10 ? bmse000020 2 6 1 ? ? 77.352 ? ? ? 1 1 1 1 C2 ? bmse000020 2 6 1 ? ? 77.352 ? ? ? 1 1 1 1 C6 ? bmse000020 2 7 1 ? ? 74.476 ? ? ? 1 1 1 1 C10 ? bmse000020 2 7 1 ? ? 74.476 ? ? ? 1 1 1 1 C2 ? bmse000020 2 7 1 ? ? 74.476 ? ? ? 1 1 1 1 C6 ? bmse000020 2 8 1 ? ? 73.753 ? ? ? 1 1 1 1 C10 ? bmse000020 2 8 1 ? ? 73.753 ? ? ? 1 1 1 1 C2 ? bmse000020 2 8 1 ? ? 73.753 ? ? ? 1 1 1 1 C6 ? bmse000020 2 9 1 ? ? 73.086 ? ? ? 1 1 1 1 C10 ? bmse000020 2 9 1 ? ? 73.086 ? ? ? 1 1 1 1 C2 ? bmse000020 2 9 1 ? ? 73.086 ? ? ? 1 1 1 1 C6 ? bmse000020 2 10 1 ? ? 73.061 ? ? ? 1 1 1 1 C10 ? bmse000020 2 10 1 ? ? 73.061 ? ? ? 1 1 1 1 C2 ? bmse000020 2 10 1 ? ? 73.061 ? ? ? 1 1 1 1 C6 ? bmse000020 2 11 1 ? ? 72.923 ? ? ? 1 1 1 1 C10 ? bmse000020 2 11 1 ? ? 72.923 ? ? ? 1 1 1 1 C2 ? bmse000020 2 11 1 ? ? 72.923 ? ? ? 1 1 1 1 C6 ? bmse000020 2 12 1 ? ? 71.757 ? ? ? 1 1 1 1 C10 ? bmse000020 2 12 1 ? ? 71.757 ? ? ? 1 1 1 1 C2 ? bmse000020 2 12 1 ? ? 71.757 ? ? ? 1 1 1 1 C6 ? bmse000020 2 13 1 ? ? 68.601 ? ? ? 1 1 1 1 C10 ? bmse000020 2 13 1 ? ? 68.601 ? ? ? 1 1 1 1 C2 ? bmse000020 2 13 1 ? ? 68.601 ? ? ? 1 1 1 1 C6 ? bmse000020 2 14 1 ? ? 68.196 ? ? ? 1 1 1 1 C10 ? bmse000020 2 14 1 ? ? 68.196 ? ? ? 1 1 1 1 C2 ? bmse000020 2 14 1 ? ? 68.196 ? ? ? 1 1 1 1 C6 ? bmse000020 2 15 1 ? ? 67.817 ? ? ? 1 1 1 1 C10 ? bmse000020 2 15 1 ? ? 67.817 ? ? ? 1 1 1 1 C2 ? bmse000020 2 15 1 ? ? 67.817 ? ? ? 1 1 1 1 C6 ? bmse000020 2 16 1 ? ? 66.933 ? ? ? 1 1 1 1 C4 ? bmse000020 2 16 1 ? ? 66.933 ? ? ? 1 1 1 1 C8 ? bmse000020 2 17 1 ? ? 66.695 ? ? ? 1 1 1 1 C4 ? bmse000020 2 17 1 ? ? 66.695 ? ? ? 1 1 1 1 C8 ? bmse000020 2 18 1 ? ? 65.981 ? ? ? 1 1 1 1 C4 ? bmse000020 2 18 1 ? ? 65.981 ? ? ? 1 1 1 1 C8 ? bmse000020 2 19 1 ? ? 65.776 ? ? ? 1 1 1 1 C4 ? bmse000020 2 19 1 ? ? 65.776 ? ? ? 1 1 1 1 C8 ? bmse000020 2 20 1 ? ? 65.566 ? ? ? 1 1 1 1 C4 ? bmse000020 2 20 1 ? ? 65.566 ? ? ? 1 1 1 1 C8 ? bmse000020 2 21 1 ? ? 65.090 ? ? ? 1 1 1 1 C4 ? bmse000020 2 21 1 ? ? 65.090 ? ? ? 1 1 1 1 C8 ? bmse000020 2 22 1 ? ? 64.064 ? ? ? 1 1 1 1 C4 ? bmse000020 2 22 1 ? ? 64.064 ? ? ? 1 1 1 1 C8 ? bmse000020 2 23 1 ? ? 60.712 ? ? ? 1 1 1 1 C4 ? bmse000020 2 23 1 ? ? 60.712 ? ? ? 1 1 1 1 C8 ? bmse000020 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 ? ? bmse000020 2 2 ? ? bmse000020 2 3 ? ? bmse000020 2 4 ? ? bmse000020 2 5 ? ? bmse000020 2 6 ? ? bmse000020 2 7 ? ? bmse000020 2 8 ? ? bmse000020 2 9 ? ? bmse000020 2 10 ? ? bmse000020 2 11 ? ? bmse000020 2 12 ? ? bmse000020 2 13 ? ? bmse000020 2 14 ? ? bmse000020 2 15 ? ? bmse000020 2 16 ? ? bmse000020 2 17 ? ? bmse000020 2 18 ? ? bmse000020 2 19 ? ? bmse000020 2 20 ? ? bmse000020 2 21 ? ? bmse000020 2 22 ? ? bmse000020 2 23 ? ? bmse000020 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 26.670 ? Height bmse000020 2 2 68.083 ? Height bmse000020 2 3 46.739 ? Height bmse000020 2 4 60.344 ? Height bmse000020 2 5 109.781 ? Height bmse000020 2 6 32.109 ? Height bmse000020 2 7 67.546 ? Height bmse000020 2 8 33.433 ? Height bmse000020 2 9 91.742 ? Height bmse000020 2 10 98.241 ? Height bmse000020 2 11 64.977 ? Height bmse000020 2 12 61.181 ? Height bmse000020 2 13 69.593 ? Height bmse000020 2 14 67.971 ? Height bmse000020 2 15 49.882 ? Height bmse000020 2 16 53.360 ? Height bmse000020 2 17 52.518 ? Height bmse000020 2 18 70.685 ? Height bmse000020 2 19 64.617 ? Height bmse000020 2 20 29.100 ? Height bmse000020 2 21 30.516 ? Height bmse000020 2 22 83.861 ? Height bmse000020 2 23 46.127 ? Height bmse000020 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 1 108.426 ? bmse000020 2 2 1 106.055 ? bmse000020 2 3 1 101.225 ? bmse000020 2 4 1 100.484 ? bmse000020 2 5 1 85.480 ? bmse000020 2 6 1 77.374 ? bmse000020 2 7 1 74.498 ? bmse000020 2 8 1 73.774 ? bmse000020 2 9 1 73.105 ? bmse000020 2 10 1 73.077 ? bmse000020 2 11 1 72.942 ? bmse000020 2 12 1 71.777 ? bmse000020 2 13 1 68.622 ? bmse000020 2 14 1 68.218 ? bmse000020 2 15 1 67.836 ? bmse000020 2 16 1 66.949 ? bmse000020 2 17 1 66.710 ? bmse000020 2 18 1 66.000 ? bmse000020 2 19 1 65.794 ? bmse000020 2 20 1 65.587 ? bmse000020 2 21 1 65.107 ? bmse000020 2 22 1 64.080 ? bmse000020 2 23 1 60.724 ? bmse000020 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 bmse000020 _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 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000020 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000020 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000020 3 2 ? ? bmse000020 3 3 ? ? bmse000020 3 4 ? ? bmse000020 3 5 ? ? bmse000020 3 6 ? ? bmse000020 3 7 ? ? bmse000020 3 8 ? ? bmse000020 3 9 ? ? bmse000020 3 10 ? ? bmse000020 3 11 ? ? bmse000020 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 85.458 ? ? ? ? bmse000020 3 2 1 77.350 ? ? ? ? bmse000020 3 3 1 74.475 ? ? ? ? bmse000020 3 4 1 73.751 ? ? ? ? bmse000020 3 5 1 73.083 ? ? ? ? bmse000020 3 6 1 73.060 ? ? ? ? bmse000020 3 7 1 72.922 ? ? ? ? bmse000020 3 8 1 71.756 ? ? ? ? bmse000020 3 9 1 68.600 ? ? ? ? bmse000020 3 10 1 68.195 ? ? ? ? bmse000020 3 11 1 67.814 ? ? ? ? bmse000020 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 85.458 ? ? ? 1 1 1 1 C10 ? bmse000020 3 1 1 ? ? 85.458 ? ? ? 1 1 1 1 C2 ? bmse000020 3 1 1 ? ? 85.458 ? ? ? 1 1 1 1 C6 ? bmse000020 3 2 1 ? ? 77.350 ? ? ? 1 1 1 1 C10 ? bmse000020 3 2 1 ? ? 77.350 ? ? ? 1 1 1 1 C2 ? bmse000020 3 2 1 ? ? 77.350 ? ? ? 1 1 1 1 C6 ? bmse000020 3 3 1 ? ? 74.475 ? ? ? 1 1 1 1 C10 ? bmse000020 3 3 1 ? ? 74.475 ? ? ? 1 1 1 1 C2 ? bmse000020 3 3 1 ? ? 74.475 ? ? ? 1 1 1 1 C6 ? bmse000020 3 4 1 ? ? 73.751 ? ? ? 1 1 1 1 C10 ? bmse000020 3 4 1 ? ? 73.751 ? ? ? 1 1 1 1 C2 ? bmse000020 3 4 1 ? ? 73.751 ? ? ? 1 1 1 1 C6 ? bmse000020 3 5 1 ? ? 73.083 ? ? ? 1 1 1 1 C10 ? bmse000020 3 5 1 ? ? 73.083 ? ? ? 1 1 1 1 C2 ? bmse000020 3 5 1 ? ? 73.083 ? ? ? 1 1 1 1 C6 ? bmse000020 3 6 1 ? ? 73.060 ? ? ? 1 1 1 1 C10 ? bmse000020 3 6 1 ? ? 73.060 ? ? ? 1 1 1 1 C2 ? bmse000020 3 6 1 ? ? 73.060 ? ? ? 1 1 1 1 C6 ? bmse000020 3 7 1 ? ? 72.922 ? ? ? 1 1 1 1 C10 ? bmse000020 3 7 1 ? ? 72.922 ? ? ? 1 1 1 1 C2 ? bmse000020 3 7 1 ? ? 72.922 ? ? ? 1 1 1 1 C6 ? bmse000020 3 8 1 ? ? 71.756 ? ? ? 1 1 1 1 C10 ? bmse000020 3 8 1 ? ? 71.756 ? ? ? 1 1 1 1 C2 ? bmse000020 3 8 1 ? ? 71.756 ? ? ? 1 1 1 1 C6 ? bmse000020 3 9 1 ? ? 68.600 ? ? ? 1 1 1 1 C10 ? bmse000020 3 9 1 ? ? 68.600 ? ? ? 1 1 1 1 C2 ? bmse000020 3 9 1 ? ? 68.600 ? ? ? 1 1 1 1 C6 ? bmse000020 3 10 1 ? ? 68.195 ? ? ? 1 1 1 1 C10 ? bmse000020 3 10 1 ? ? 68.195 ? ? ? 1 1 1 1 C2 ? bmse000020 3 10 1 ? ? 68.195 ? ? ? 1 1 1 1 C6 ? bmse000020 3 11 1 ? ? 67.814 ? ? ? 1 1 1 1 C10 ? bmse000020 3 11 1 ? ? 67.814 ? ? ? 1 1 1 1 C2 ? bmse000020 3 11 1 ? ? 67.814 ? ? ? 1 1 1 1 C6 ? bmse000020 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 bmse000020 _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 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000020 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000020 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000020 4 2 ? ? bmse000020 4 3 ? ? bmse000020 4 4 ? ? bmse000020 4 5 ? ? bmse000020 4 6 ? ? bmse000020 4 7 ? ? bmse000020 4 8 ? ? bmse000020 4 9 ? ? bmse000020 4 10 ? ? bmse000020 4 11 ? ? bmse000020 4 12 ? ? bmse000020 4 13 ? ? bmse000020 4 14 ? ? bmse000020 4 15 ? ? bmse000020 4 16 ? ? bmse000020 4 17 ? ? bmse000020 4 18 ? ? bmse000020 4 19 ? ? bmse000020 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 85.465 ? positive ? ? bmse000020 4 2 1 77.357 ? positive ? ? bmse000020 4 3 1 74.482 ? positive ? ? bmse000020 4 4 1 73.758 ? positive ? ? bmse000020 4 5 1 73.089 ? positive ? ? bmse000020 4 6 1 73.066 ? positive ? ? bmse000020 4 7 1 72.928 ? positive ? ? bmse000020 4 8 1 71.762 ? positive ? ? bmse000020 4 9 1 68.606 ? positive ? ? bmse000020 4 10 1 68.200 ? positive ? ? bmse000020 4 11 1 67.820 ? positive ? ? bmse000020 4 12 1 66.938 ? negative ? ? bmse000020 4 13 1 66.699 ? negative ? ? bmse000020 4 14 1 65.984 ? negative ? ? bmse000020 4 15 1 65.781 ? negative ? ? bmse000020 4 16 1 65.571 ? negative ? ? bmse000020 4 17 1 65.094 ? negative ? ? bmse000020 4 18 1 64.068 ? negative ? ? bmse000020 4 19 1 60.716 ? negative ? ? bmse000020 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 85.465 ? ? ? 1 1 1 1 C10 ? bmse000020 4 1 1 ? ? 85.465 ? ? ? 1 1 1 1 C2 ? bmse000020 4 1 1 ? ? 85.465 ? ? ? 1 1 1 1 C6 ? bmse000020 4 2 1 ? ? 77.357 ? ? ? 1 1 1 1 C10 ? bmse000020 4 2 1 ? ? 77.357 ? ? ? 1 1 1 1 C2 ? bmse000020 4 2 1 ? ? 77.357 ? ? ? 1 1 1 1 C6 ? bmse000020 4 3 1 ? ? 74.482 ? ? ? 1 1 1 1 C10 ? bmse000020 4 3 1 ? ? 74.482 ? ? ? 1 1 1 1 C2 ? bmse000020 4 3 1 ? ? 74.482 ? ? ? 1 1 1 1 C6 ? bmse000020 4 4 1 ? ? 73.758 ? ? ? 1 1 1 1 C10 ? bmse000020 4 4 1 ? ? 73.758 ? ? ? 1 1 1 1 C2 ? bmse000020 4 4 1 ? ? 73.758 ? ? ? 1 1 1 1 C6 ? bmse000020 4 5 1 ? ? 73.089 ? ? ? 1 1 1 1 C10 ? bmse000020 4 5 1 ? ? 73.089 ? ? ? 1 1 1 1 C2 ? bmse000020 4 5 1 ? ? 73.089 ? ? ? 1 1 1 1 C6 ? bmse000020 4 6 1 ? ? 73.066 ? ? ? 1 1 1 1 C10 ? bmse000020 4 6 1 ? ? 73.066 ? ? ? 1 1 1 1 C2 ? bmse000020 4 6 1 ? ? 73.066 ? ? ? 1 1 1 1 C6 ? bmse000020 4 7 1 ? ? 72.928 ? ? ? 1 1 1 1 C10 ? bmse000020 4 7 1 ? ? 72.928 ? ? ? 1 1 1 1 C2 ? bmse000020 4 7 1 ? ? 72.928 ? ? ? 1 1 1 1 C6 ? bmse000020 4 8 1 ? ? 71.762 ? ? ? 1 1 1 1 C10 ? bmse000020 4 8 1 ? ? 71.762 ? ? ? 1 1 1 1 C2 ? bmse000020 4 8 1 ? ? 71.762 ? ? ? 1 1 1 1 C6 ? bmse000020 4 9 1 ? ? 68.606 ? ? ? 1 1 1 1 C10 ? bmse000020 4 9 1 ? ? 68.606 ? ? ? 1 1 1 1 C2 ? bmse000020 4 9 1 ? ? 68.606 ? ? ? 1 1 1 1 C6 ? bmse000020 4 10 1 ? ? 68.200 ? ? ? 1 1 1 1 C10 ? bmse000020 4 10 1 ? ? 68.200 ? ? ? 1 1 1 1 C2 ? bmse000020 4 10 1 ? ? 68.200 ? ? ? 1 1 1 1 C6 ? bmse000020 4 11 1 ? ? 67.820 ? ? ? 1 1 1 1 C10 ? bmse000020 4 11 1 ? ? 67.820 ? ? ? 1 1 1 1 C2 ? bmse000020 4 11 1 ? ? 67.820 ? ? ? 1 1 1 1 C6 ? bmse000020 4 12 1 ? ? 66.938 ? ? ? 1 1 1 1 C4 ? bmse000020 4 12 1 ? ? 66.938 ? ? ? 1 1 1 1 C8 ? bmse000020 4 13 1 ? ? 66.699 ? ? ? 1 1 1 1 C4 ? bmse000020 4 13 1 ? ? 66.699 ? ? ? 1 1 1 1 C8 ? bmse000020 4 14 1 ? ? 65.984 ? ? ? 1 1 1 1 C4 ? bmse000020 4 14 1 ? ? 65.984 ? ? ? 1 1 1 1 C8 ? bmse000020 4 15 1 ? ? 65.781 ? ? ? 1 1 1 1 C4 ? bmse000020 4 15 1 ? ? 65.781 ? ? ? 1 1 1 1 C8 ? bmse000020 4 16 1 ? ? 65.571 ? ? ? 1 1 1 1 C4 ? bmse000020 4 16 1 ? ? 65.571 ? ? ? 1 1 1 1 C8 ? bmse000020 4 17 1 ? ? 65.094 ? ? ? 1 1 1 1 C4 ? bmse000020 4 17 1 ? ? 65.094 ? ? ? 1 1 1 1 C8 ? bmse000020 4 18 1 ? ? 64.068 ? ? ? 1 1 1 1 C4 ? bmse000020 4 18 1 ? ? 64.068 ? ? ? 1 1 1 1 C8 ? bmse000020 4 19 1 ? ? 60.716 ? ? ? 1 1 1 1 C4 ? bmse000020 4 19 1 ? ? 60.716 ? ? ? 1 1 1 1 C8 ? bmse000020 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 bmse000020 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000020 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000020 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 ? ? bmse000020 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000020 5 2 ? ? bmse000020 5 3 ? ? bmse000020 5 4 ? ? bmse000020 5 5 ? ? bmse000020 5 6 ? ? bmse000020 5 7 ? ? bmse000020 5 8 ? ? bmse000020 5 9 ? ? bmse000020 5 10 ? ? bmse000020 5 11 ? ? bmse000020 5 12 ? ? bmse000020 5 13 ? ? bmse000020 5 14 ? ? bmse000020 5 15 ? ? bmse000020 5 16 ? ? bmse000020 5 17 ? ? bmse000020 5 18 ? ? bmse000020 5 19 ? ? bmse000020 5 20 ? ? bmse000020 5 21 ? ? bmse000020 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.096 ? ? ? 1JCH bmse000020 5 1 2 85.430 ? ? ? 1JCH bmse000020 5 2 1 3.987 ? ? ? 1JCH bmse000020 5 2 2 85.421 ? ? ? 1JCH bmse000020 5 3 1 4.029 ? ? ? 1JCH bmse000020 5 3 2 77.339 ? ? ? 1JCH bmse000020 5 4 1 4.195 ? ? ? 1JCH bmse000020 5 4 2 74.444 ? ? ? 1JCH bmse000020 5 5 1 4.338 ? ? ? 1JCH bmse000020 5 5 2 73.716 ? ? ? 1JCH bmse000020 5 6 1 4.088 ? ? ? 1JCH bmse000020 5 6 2 73.038 ? ? ? 1JCH bmse000020 5 7 1 3.798 ? ? ? 1JCH bmse000020 5 7 2 72.906 ? ? ? 1JCH bmse000020 5 8 1 3.945 ? ? ? 1JCH bmse000020 5 8 2 71.748 ? ? ? 1JCH bmse000020 5 9 1 3.823 ? ? ? 1JCH bmse000020 5 9 2 68.559 ? ? ? 1JCH bmse000020 5 10 1 3.695 ? ? ? 1JCH bmse000020 5 10 2 68.179 ? ? ? 1JCH bmse000020 5 11 1 4.002 ? ? ? 1JCH bmse000020 5 11 2 67.784 ? ? ? 1JCH bmse000020 5 12 1 4.061 ? ? ? 1JCH bmse000020 5 12 2 66.942 ? ? ? 1JCH bmse000020 5 13 1 3.792 ? ? ? 1JCH bmse000020 5 13 2 66.819 ? ? ? 1JCH bmse000020 5 14 1 3.573 ? ? ? 1JCH bmse000020 5 14 2 65.990 ? ? ? 1JCH bmse000020 5 15 1 3.429 ? ? ? 1JCH bmse000020 5 15 2 65.759 ? ? ? 1JCH bmse000020 5 16 1 3.671 ? ? ? 1JCH bmse000020 5 16 2 65.636 ? ? ? 1JCH bmse000020 5 17 1 3.813 ? ? ? 1JCH bmse000020 5 17 2 65.365 ? ? ? 1JCH bmse000020 5 18 1 3.750 ? ? ? 1JCH bmse000020 5 18 2 64.032 ? ? ? 1JCH bmse000020 5 19 1 3.635 ? ? ? 1JCH bmse000020 5 19 2 64.032 ? ? ? 1JCH bmse000020 5 20 1 3.825 ? ? ? 1JCH bmse000020 5 20 2 60.705 ? ? ? 1JCH bmse000020 5 21 1 3.641 ? ? ? 1JCH bmse000020 5 21 2 60.705 ? ? ? 1JCH bmse000020 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.096 ? ? ? 1 1 1 1 H13 ? bmse000020 5 1 1 ? ? 4.096 ? ? ? 1 1 1 1 H17 ? bmse000020 5 1 1 ? ? 4.096 ? ? ? 1 1 1 1 H22 ? bmse000020 5 1 2 ? ? 85.430 ? ? ? 1 1 1 1 C10 ? bmse000020 5 1 2 ? ? 85.430 ? ? ? 1 1 1 1 C2 ? bmse000020 5 1 2 ? ? 85.430 ? ? ? 1 1 1 1 C6 ? bmse000020 5 2 1 ? ? 3.987 ? ? ? 1 1 1 1 H13 ? bmse000020 5 2 1 ? ? 3.987 ? ? ? 1 1 1 1 H17 ? bmse000020 5 2 1 ? ? 3.987 ? ? ? 1 1 1 1 H22 ? bmse000020 5 2 2 ? ? 85.421 ? ? ? 1 1 1 1 C10 ? bmse000020 5 2 2 ? ? 85.421 ? ? ? 1 1 1 1 C2 ? bmse000020 5 2 2 ? ? 85.421 ? ? ? 1 1 1 1 C6 ? bmse000020 5 3 1 ? ? 4.029 ? ? ? 1 1 1 1 H13 ? bmse000020 5 3 1 ? ? 4.029 ? ? ? 1 1 1 1 H17 ? bmse000020 5 3 1 ? ? 4.029 ? ? ? 1 1 1 1 H22 ? bmse000020 5 3 2 ? ? 77.339 ? ? ? 1 1 1 1 C10 ? bmse000020 5 3 2 ? ? 77.339 ? ? ? 1 1 1 1 C2 ? bmse000020 5 3 2 ? ? 77.339 ? ? ? 1 1 1 1 C6 ? bmse000020 5 4 1 ? ? 4.195 ? ? ? 1 1 1 1 H13 ? bmse000020 5 4 1 ? ? 4.195 ? ? ? 1 1 1 1 H17 ? bmse000020 5 4 1 ? ? 4.195 ? ? ? 1 1 1 1 H22 ? bmse000020 5 4 2 ? ? 74.444 ? ? ? 1 1 1 1 C10 ? bmse000020 5 4 2 ? ? 74.444 ? ? ? 1 1 1 1 C2 ? bmse000020 5 4 2 ? ? 74.444 ? ? ? 1 1 1 1 C6 ? bmse000020 5 5 1 ? ? 4.338 ? ? ? 1 1 1 1 H13 ? bmse000020 5 5 1 ? ? 4.338 ? ? ? 1 1 1 1 H17 ? bmse000020 5 5 1 ? ? 4.338 ? ? ? 1 1 1 1 H22 ? bmse000020 5 5 2 ? ? 73.716 ? ? ? 1 1 1 1 C10 ? bmse000020 5 5 2 ? ? 73.716 ? ? ? 1 1 1 1 C2 ? bmse000020 5 5 2 ? ? 73.716 ? ? ? 1 1 1 1 C6 ? bmse000020 5 6 1 ? ? 4.088 ? ? ? 1 1 1 1 H13 ? bmse000020 5 6 1 ? ? 4.088 ? ? ? 1 1 1 1 H17 ? bmse000020 5 6 1 ? ? 4.088 ? ? ? 1 1 1 1 H22 ? bmse000020 5 6 2 ? ? 73.038 ? ? ? 1 1 1 1 C10 ? bmse000020 5 6 2 ? ? 73.038 ? ? ? 1 1 1 1 C2 ? bmse000020 5 6 2 ? ? 73.038 ? ? ? 1 1 1 1 C6 ? bmse000020 5 7 1 ? ? 3.798 ? ? ? 1 1 1 1 H13 ? bmse000020 5 7 1 ? ? 3.798 ? ? ? 1 1 1 1 H17 ? bmse000020 5 7 1 ? ? 3.798 ? ? ? 1 1 1 1 H22 ? bmse000020 5 7 2 ? ? 72.906 ? ? ? 1 1 1 1 C10 ? bmse000020 5 7 2 ? ? 72.906 ? ? ? 1 1 1 1 C2 ? bmse000020 5 7 2 ? ? 72.906 ? ? ? 1 1 1 1 C6 ? bmse000020 5 8 1 ? ? 3.945 ? ? ? 1 1 1 1 H13 ? bmse000020 5 8 1 ? ? 3.945 ? ? ? 1 1 1 1 H17 ? bmse000020 5 8 1 ? ? 3.945 ? ? ? 1 1 1 1 H22 ? bmse000020 5 8 2 ? ? 71.748 ? ? ? 1 1 1 1 C10 ? bmse000020 5 8 2 ? ? 71.748 ? ? ? 1 1 1 1 C2 ? bmse000020 5 8 2 ? ? 71.748 ? ? ? 1 1 1 1 C6 ? bmse000020 5 9 1 ? ? 3.823 ? ? ? 1 1 1 1 H13 ? bmse000020 5 9 1 ? ? 3.823 ? ? ? 1 1 1 1 H17 ? bmse000020 5 9 1 ? ? 3.823 ? ? ? 1 1 1 1 H22 ? bmse000020 5 9 2 ? ? 68.559 ? ? ? 1 1 1 1 C10 ? bmse000020 5 9 2 ? ? 68.559 ? ? ? 1 1 1 1 C2 ? bmse000020 5 9 2 ? ? 68.559 ? ? ? 1 1 1 1 C6 ? bmse000020 5 10 1 ? ? 3.695 ? ? ? 1 1 1 1 H13 ? bmse000020 5 10 1 ? ? 3.695 ? ? ? 1 1 1 1 H17 ? bmse000020 5 10 1 ? ? 3.695 ? ? ? 1 1 1 1 H22 ? bmse000020 5 10 2 ? ? 68.179 ? ? ? 1 1 1 1 C10 ? bmse000020 5 10 2 ? ? 68.179 ? ? ? 1 1 1 1 C2 ? bmse000020 5 10 2 ? ? 68.179 ? ? ? 1 1 1 1 C6 ? bmse000020 5 11 1 ? ? 4.002 ? ? ? 1 1 1 1 H13 ? bmse000020 5 11 1 ? ? 4.002 ? ? ? 1 1 1 1 H17 ? bmse000020 5 11 1 ? ? 4.002 ? ? ? 1 1 1 1 H22 ? bmse000020 5 11 2 ? ? 67.784 ? ? ? 1 1 1 1 C10 ? bmse000020 5 11 2 ? ? 67.784 ? ? ? 1 1 1 1 C2 ? bmse000020 5 11 2 ? ? 67.784 ? ? ? 1 1 1 1 C6 ? bmse000020 5 12 1 ? ? 4.061 ? ? ? 1 1 1 1 H14 ? bmse000020 5 12 1 ? ? 4.061 ? ? ? 1 1 1 1 H15 ? bmse000020 5 12 1 ? ? 4.061 ? ? ? 1 1 1 1 H19 ? bmse000020 5 12 1 ? ? 4.061 ? ? ? 1 1 1 1 H20 ? bmse000020 5 12 2 ? ? 66.942 ? ? ? 1 1 1 1 C4 ? bmse000020 5 12 2 ? ? 66.942 ? ? ? 1 1 1 1 C8 ? bmse000020 5 13 1 ? ? 3.792 ? ? ? 1 1 1 1 H14 ? bmse000020 5 13 1 ? ? 3.792 ? ? ? 1 1 1 1 H15 ? bmse000020 5 13 1 ? ? 3.792 ? ? ? 1 1 1 1 H19 ? bmse000020 5 13 1 ? ? 3.792 ? ? ? 1 1 1 1 H20 ? bmse000020 5 13 2 ? ? 66.819 ? ? ? 1 1 1 1 C4 ? bmse000020 5 13 2 ? ? 66.819 ? ? ? 1 1 1 1 C8 ? bmse000020 5 14 1 ? ? 3.573 ? ? ? 1 1 1 1 H14 ? bmse000020 5 14 1 ? ? 3.573 ? ? ? 1 1 1 1 H15 ? bmse000020 5 14 1 ? ? 3.573 ? ? ? 1 1 1 1 H19 ? bmse000020 5 14 1 ? ? 3.573 ? ? ? 1 1 1 1 H20 ? bmse000020 5 14 2 ? ? 65.990 ? ? ? 1 1 1 1 C4 ? bmse000020 5 14 2 ? ? 65.990 ? ? ? 1 1 1 1 C8 ? bmse000020 5 15 1 ? ? 3.429 ? ? ? 1 1 1 1 H14 ? bmse000020 5 15 1 ? ? 3.429 ? ? ? 1 1 1 1 H15 ? bmse000020 5 15 1 ? ? 3.429 ? ? ? 1 1 1 1 H19 ? bmse000020 5 15 1 ? ? 3.429 ? ? ? 1 1 1 1 H20 ? bmse000020 5 15 2 ? ? 65.759 ? ? ? 1 1 1 1 C4 ? bmse000020 5 15 2 ? ? 65.759 ? ? ? 1 1 1 1 C8 ? bmse000020 5 16 1 ? ? 3.671 ? ? ? 1 1 1 1 H14 ? bmse000020 5 16 1 ? ? 3.671 ? ? ? 1 1 1 1 H15 ? bmse000020 5 16 1 ? ? 3.671 ? ? ? 1 1 1 1 H19 ? bmse000020 5 16 1 ? ? 3.671 ? ? ? 1 1 1 1 H20 ? bmse000020 5 16 2 ? ? 65.636 ? ? ? 1 1 1 1 C4 ? bmse000020 5 16 2 ? ? 65.636 ? ? ? 1 1 1 1 C8 ? bmse000020 5 17 1 ? ? 3.813 ? ? ? 1 1 1 1 H14 ? bmse000020 5 17 1 ? ? 3.813 ? ? ? 1 1 1 1 H15 ? bmse000020 5 17 1 ? ? 3.813 ? ? ? 1 1 1 1 H19 ? bmse000020 5 17 1 ? ? 3.813 ? ? ? 1 1 1 1 H20 ? bmse000020 5 17 2 ? ? 65.365 ? ? ? 1 1 1 1 C4 ? bmse000020 5 17 2 ? ? 65.365 ? ? ? 1 1 1 1 C8 ? bmse000020 5 18 1 ? ? 3.750 ? ? ? 1 1 1 1 H14 ? bmse000020 5 18 1 ? ? 3.750 ? ? ? 1 1 1 1 H15 ? bmse000020 5 18 1 ? ? 3.750 ? ? ? 1 1 1 1 H19 ? bmse000020 5 18 1 ? ? 3.750 ? ? ? 1 1 1 1 H20 ? bmse000020 5 18 2 ? ? 64.032 ? ? ? 1 1 1 1 C4 ? bmse000020 5 18 2 ? ? 64.032 ? ? ? 1 1 1 1 C8 ? bmse000020 5 19 1 ? ? 3.635 ? ? ? 1 1 1 1 H14 ? bmse000020 5 19 1 ? ? 3.635 ? ? ? 1 1 1 1 H15 ? bmse000020 5 19 1 ? ? 3.635 ? ? ? 1 1 1 1 H19 ? bmse000020 5 19 1 ? ? 3.635 ? ? ? 1 1 1 1 H20 ? bmse000020 5 19 2 ? ? 64.032 ? ? ? 1 1 1 1 C4 ? bmse000020 5 19 2 ? ? 64.032 ? ? ? 1 1 1 1 C8 ? bmse000020 5 20 1 ? ? 3.825 ? ? ? 1 1 1 1 H14 ? bmse000020 5 20 1 ? ? 3.825 ? ? ? 1 1 1 1 H15 ? bmse000020 5 20 1 ? ? 3.825 ? ? ? 1 1 1 1 H19 ? bmse000020 5 20 1 ? ? 3.825 ? ? ? 1 1 1 1 H20 ? bmse000020 5 20 2 ? ? 60.705 ? ? ? 1 1 1 1 C4 ? bmse000020 5 20 2 ? ? 60.705 ? ? ? 1 1 1 1 C8 ? bmse000020 5 21 1 ? ? 3.641 ? ? ? 1 1 1 1 H14 ? bmse000020 5 21 1 ? ? 3.641 ? ? ? 1 1 1 1 H15 ? bmse000020 5 21 1 ? ? 3.641 ? ? ? 1 1 1 1 H19 ? bmse000020 5 21 1 ? ? 3.641 ? ? ? 1 1 1 1 H20 ? bmse000020 5 21 2 ? ? 60.705 ? ? ? 1 1 1 1 C4 ? bmse000020 5 21 2 ? ? 60.705 ? ? ? 1 1 1 1 C8 ? bmse000020 5 stop_ save_