data_bmse000275 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000275 _Entry.Title D_Fructose_2_6_bisphosphate _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-04-13 _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.DOI 10.13018/BMSE000275 _Entry.BMRB_internal_directory_name D_Fructose_2_6_bisphosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000275 2 Ian Lewis ? bmse000275 3 Gareth Westler ? bmse000275 4 Mark Anderson E. bmse000275 5 John Markley L. bmse000275 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 bmse000275 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000275 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000275 '1H chemical shifts' 7 bmse000275 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000275 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000275 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000275 4 . . 2007-10-03 2006-04-13 update Author 'Transitions and assignments provided by Gareth Westler' bmse000275 5 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000275 6 . . 2008-04-24 2006-04-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000275 7 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000275 8 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000275 9 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000275 10 . . 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000275 11 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000275 12 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000275 13 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000275 14 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000275 15 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000275 16 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000275 17 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165080 to database loop' bmse000275 18 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000275 19 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000275 20 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000275 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000275 _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000275 1 2 T. Barrett T. ? bmse000275 1 3 D. Benson D. A. bmse000275 1 4 S. Bryant S. H. bmse000275 1 5 K. Canese K. ? bmse000275 1 6 V. Chetvenin V. ? bmse000275 1 7 D. Church D. M. bmse000275 1 8 M. DiCuccio M. ? bmse000275 1 9 R. Edgar R. ? bmse000275 1 10 S. Federhen S. ? bmse000275 1 11 L. Geer L. Y. bmse000275 1 12 W. Helmberg W. ? bmse000275 1 13 Y. Kapustin Y. ? bmse000275 1 14 D. Kenton D. L. bmse000275 1 15 O. Khovayko O. ? bmse000275 1 16 D. Lipman D. J. bmse000275 1 17 T. Madden T. L. bmse000275 1 18 D. Maglott D. R. bmse000275 1 19 J. Ostell J. ? bmse000275 1 20 K. Pruitt K. D. bmse000275 1 21 G. Schuler G. D. bmse000275 1 22 L. Schriml L. M. bmse000275 1 23 E. Sequeira E. ? bmse000275 1 24 S. Sherry S. T. bmse000275 1 25 K. Sirotkin K. ? bmse000275 1 26 A. Souvorov A. ? bmse000275 1 27 G. Starchenko G. ? bmse000275 1 28 T. Suzek T. O. bmse000275 1 29 R. Tatusov R. ? bmse000275 1 30 T. Tatusova T. A. bmse000275 1 31 L. Bagner L. ? bmse000275 1 32 E. Yaschenko E. ? bmse000275 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000275 _Assembly.ID 1 _Assembly.Name 'D-Fructose 2,6-bisphosphate' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 D_Fructose_2_6_bisphosphate 1 $D_Fructose_2_6_bisphosphate yes native no no bmse000275 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_Fructose_2_6_bisphosphate _Entity.Sf_category entity _Entity.Sf_framecode D_Fructose_2_6_bisphosphate _Entity.Entry_ID bmse000275 _Entity.ID 1 _Entity.Name 'D-Fructose 2,6-bisphosphate' _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 bmse000275 1 stop_ save_ #################### # Natural source # #################### 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 bmse000275 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $D_Fructose_2_6_bisphosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000275 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse000275 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $D_Fructose_2_6_bisphosphate 'chemical synthesis' bmse000275 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000275 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'D-Fructose 2,6-bisphosphate' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 O12 P2' _Chem_comp.Formula_weight 340.1156820000 _Chem_comp.Formula_mono_iso_wt_nat 339.996048935 _Chem_comp.Formula_mono_iso_wt_13C 346.016177961 _Chem_comp.Formula_mono_iso_wt_15N 339.996048935 _Chem_comp.Formula_mono_iso_wt_13C_15N 346.016177961 _Chem_comp.Image_file_name bmse000275.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000275.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'beta-D-Fructofuranose, 2,6-bis(dihydrogen phosphate)' synonym bmse000275 1 Fructose-2,6-diphosphate synonym bmse000275 1 'Fructose 2,6-bisphosphate' synonym bmse000275 1 'Phosphofructokinase activator' synonym bmse000275 1 'Fructose 2,6-biphosphate' synonym bmse000275 1 'Phosphofructokinase activation factor' synonym bmse000275 1 'Fructose 2,6-diphosphate' synonym bmse000275 1 'D-Fructose 2,6-bisphosphate' synonym bmse000275 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 ; INCHI na na bmse000275 1 InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 INCHI ALATIS 3.003 bmse000275 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 '[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxy-oxolan-2-yl]methoxyphosphonic acid' IUPAC bmse000275 1 '[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylol-5-phosphonooxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000275 1 ; [(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxy-tetrahydrofuran-2-yl]methoxyphosphonic acid ; IUPAC_OPENEYE bmse000275 1 ; [(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxy-tetrahydrofuran-2-yl]methoxyphosphonic acid ; IUPAC_CAS bmse000275 1 '[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-phosphonooxy-oxolan-2-yl]methoxyphosphonic acid' IUPAC_SYSTEMATIC bmse000275 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O bmse000275 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P19 P 6.8909 -2.2337 1 bmse000275 1 P20 P 5.8031 1.5231 2 bmse000275 1 O16 O 6.3031 -1.4247 3 bmse000275 1 O18 O 4.8086 1.6276 4 bmse000275 1 O10 O 7.6999 -1.6460 5 bmse000275 1 O11 O 7.4787 -3.0428 6 bmse000275 1 O13 O 6.7977 1.4186 7 bmse000275 1 O14 O 5.9077 2.5176 8 bmse000275 1 O7 O 4.0398 2.5412 9 bmse000275 1 O9 O 2.4607 0.5398 10 bmse000275 1 O8 O 3.1330 -1.5293 11 bmse000275 1 O17 O 5.0298 0.2308 12 bmse000275 1 O12 O 6.0819 -2.8215 13 bmse000275 1 O15 O 5.6986 0.5286 14 bmse000275 1 C2 C 3.6330 1.6276 15 bmse000275 1 C1 C 5.3086 -1.5293 16 bmse000275 1 C6 C 4.2208 0.8186 17 bmse000275 1 C3 C 4.7208 -0.7202 18 bmse000275 1 C5 C 3.4118 0.2308 19 bmse000275 1 C4 C 3.7208 -0.7202 20 bmse000275 1 H31 H 8.2663 -1.8981 21 bmse000275 1 H32 H 8.0953 -2.9780 22 bmse000275 1 H34 H 6.4741 2.7698 23 bmse000275 1 H33 H 7.1621 1.9202 24 bmse000275 1 H28 H 3.6753 3.0428 25 bmse000275 1 H30 H 2.0000 0.1250 26 bmse000275 1 H29 H 3.3852 -2.0957 27 bmse000275 1 H23 H 3.2023 1.1816 28 bmse000275 1 H24 H 3.1190 1.9743 29 bmse000275 1 H21 H 4.7514 -1.8010 30 bmse000275 1 H22 H 5.4795 -2.1252 31 bmse000275 1 H25 H 5.3332 -0.6232 32 bmse000275 1 H27 H 2.9734 -0.2076 33 bmse000275 1 H26 H 3.1085 -0.6232 34 bmse000275 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P19 P1 BMRB bmse000275 1 P20 P2 BMRB bmse000275 1 O16 O3 BMRB bmse000275 1 O18 O4 BMRB bmse000275 1 O10 O5 BMRB bmse000275 1 O11 O6 BMRB bmse000275 1 O13 O7 BMRB bmse000275 1 O14 O8 BMRB bmse000275 1 O7 O9 BMRB bmse000275 1 O9 O10 BMRB bmse000275 1 O8 O11 BMRB bmse000275 1 O17 O12 BMRB bmse000275 1 O12 O13 BMRB bmse000275 1 O15 O14 BMRB bmse000275 1 C2 C15 BMRB bmse000275 1 C1 C16 BMRB bmse000275 1 C6 C17 BMRB bmse000275 1 C3 C18 BMRB bmse000275 1 C5 C19 BMRB bmse000275 1 C4 C20 BMRB bmse000275 1 H31 H21 BMRB bmse000275 1 H32 H22 BMRB bmse000275 1 H34 H23 BMRB bmse000275 1 H33 H24 BMRB bmse000275 1 H28 H25 BMRB bmse000275 1 H30 H26 BMRB bmse000275 1 H29 H27 BMRB bmse000275 1 H23 H28 BMRB bmse000275 1 H24 H29 BMRB bmse000275 1 H21 H30 BMRB bmse000275 1 H22 H31 BMRB bmse000275 1 H25 H32 BMRB bmse000275 1 H27 H33 BMRB bmse000275 1 H26 H34 BMRB bmse000275 1 P19 P19 ALATIS bmse000275 1 P20 P20 ALATIS bmse000275 1 O16 O16 ALATIS bmse000275 1 O18 O18 ALATIS bmse000275 1 O10 O10 ALATIS bmse000275 1 O11 O11 ALATIS bmse000275 1 O13 O13 ALATIS bmse000275 1 O14 O14 ALATIS bmse000275 1 O7 O7 ALATIS bmse000275 1 O9 O9 ALATIS bmse000275 1 O8 O8 ALATIS bmse000275 1 O17 O17 ALATIS bmse000275 1 O12 O12 ALATIS bmse000275 1 O15 O15 ALATIS bmse000275 1 C2 C2 ALATIS bmse000275 1 C1 C1 ALATIS bmse000275 1 C6 C6 ALATIS bmse000275 1 C3 C3 ALATIS bmse000275 1 C5 C5 ALATIS bmse000275 1 C4 C4 ALATIS bmse000275 1 H31 H31 ALATIS bmse000275 1 H32 H32 ALATIS bmse000275 1 H34 H34 ALATIS bmse000275 1 H33 H33 ALATIS bmse000275 1 H28 H28 ALATIS bmse000275 1 H30 H30 ALATIS bmse000275 1 H29 H29 ALATIS bmse000275 1 H23 H23 ALATIS bmse000275 1 H24 H24 ALATIS bmse000275 1 H21 H21 ALATIS bmse000275 1 H22 H22 ALATIS bmse000275 1 H25 H25 ALATIS bmse000275 1 H27 H27 ALATIS bmse000275 1 H26 H26 ALATIS bmse000275 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P19 O16 bmse000275 1 2 covalent SING P19 O10 bmse000275 1 3 covalent SING P19 O11 bmse000275 1 4 covalent DOUB P19 O12 bmse000275 1 5 covalent SING P20 O18 bmse000275 1 6 covalent SING P20 O13 bmse000275 1 7 covalent SING P20 O14 bmse000275 1 8 covalent DOUB P20 O15 bmse000275 1 9 covalent SING O16 C1 bmse000275 1 10 covalent SING C6 O18 bmse000275 1 11 covalent SING O10 H31 bmse000275 1 12 covalent SING O11 H32 bmse000275 1 13 covalent SING O13 H33 bmse000275 1 14 covalent SING O14 H34 bmse000275 1 15 covalent SING O7 C2 bmse000275 1 16 covalent SING O7 H28 bmse000275 1 17 covalent SING C5 O9 bmse000275 1 18 covalent SING O9 H30 bmse000275 1 19 covalent SING C4 O8 bmse000275 1 20 covalent SING O8 H29 bmse000275 1 21 covalent SING O17 C6 bmse000275 1 22 covalent SING O17 C3 bmse000275 1 23 covalent SING C2 C6 bmse000275 1 24 covalent SING C2 H23 bmse000275 1 25 covalent SING C2 H24 bmse000275 1 26 covalent SING C3 C1 bmse000275 1 27 covalent SING C1 H21 bmse000275 1 28 covalent SING C1 H22 bmse000275 1 29 covalent SING C6 C5 bmse000275 1 30 covalent SING C3 C4 bmse000275 1 31 covalent SING C3 H25 bmse000275 1 32 covalent SING C5 C4 bmse000275 1 33 covalent SING C5 H27 bmse000275 1 34 covalent SING C4 H26 bmse000275 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165080 sid 'D-Fructose 2,6-bisphosphate' 'matching entry' bmse000275 1 no PubChem 682496 sid 'D-Fructose 2,6-bisphosphate' 'matching entry' bmse000275 1 no PubChem 3934 sid 'D-Fructose 2,6-bisphosphate' 'matching entry' bmse000275 1 no PubChem 105021 cid 'D-Fructose 2,6-bisphosphate' 'matching entry' bmse000275 1 no KEGG C00665 'compound ID' 'D-Fructose 2,6-bisphosphate' 'matching entry' bmse000275 1 no ChemIDplus 079082921 ? 'D-Fructose 2,6-bisphosphate' 'matching entry' bmse000275 1 no 'CAS Registry' 79082-92-1 'registry number' 'D-Fructose 2,6-bisphosphate' 'matching entry' bmse000275 1 no PDB FDP 'Chemical Component' 'D-Fructose 2,6-bisphosphate' 'matching entry' bmse000275 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 bmse000275 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000275 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'D-Fructose 2,6-bisphosphate' 'natural abundance' 1 $D_Fructose_2_6_bisphosphate Solute 100 mM Sigma 'D-Fructose 2,6-bisphosphate' F7446 bmse000275 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000275 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000275 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000275 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000275 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000275 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000275 1 temperature 298 K bmse000275 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000275 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000275 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000275 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000275 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000275 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000275 2 Processing bmse000275 2 'Data analysis' bmse000275 2 'Peak picking' bmse000275 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000275 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000275 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000275 3 'Peak picking' bmse000275 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000275 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000275 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000275 4 'Peak picking' bmse000275 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000275 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000275 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000275 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000275 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000275 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000275 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000275 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000275 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000275 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000275 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000275 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000275 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000275 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000275 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000275 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000275 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000275 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000275 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000275 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000275 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000275 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000275 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000275 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000275 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000275 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000275 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse000275 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000275 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000275 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 bmse000275 _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 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 bmse000275 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000275 1 3 '1D 13C' 1 $sample_1 bmse000275 1 4 '1D DEPT90' 1 $sample_1 bmse000275 1 5 '1D DEPT135' 1 $sample_1 bmse000275 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000275 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000275 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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 65.199 1 C15 bmse000275 1 2 1 1 1 C1 C 13 68.331 1 C16 bmse000275 1 3 1 1 1 C6 C 13 106.835 1 C17 bmse000275 1 4 1 1 1 C3 C 13 78.054 1 C18 bmse000275 1 5 1 1 1 C5 C 13 82.949 1 C19 bmse000275 1 6 1 1 1 C4 C 13 80.026 1 C20 bmse000275 1 7 1 1 1 H23 H 1 3.89 1 H28 bmse000275 1 8 1 1 1 H24 H 1 3.89 1 H29 bmse000275 1 9 1 1 1 H21 H 1 3.971 1 H30 bmse000275 1 10 1 1 1 H22 H 1 3.971 1 H31 bmse000275 1 11 1 1 1 H25 H 1 4.181 1 H32 bmse000275 1 12 1 1 1 H27 H 1 3.938 1 H33 bmse000275 1 13 1 1 1 H26 H 1 4.048 1 H34 bmse000275 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000275 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000275 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 bmse000275 1 2 $software_4 bmse000275 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000275 1 2 bmse000275 1 3 bmse000275 1 4 bmse000275 1 5 bmse000275 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.181 t bmse000275 1 2 1 4.048 d bmse000275 1 3 1 3.971 d bmse000275 1 4 1 3.938 q bmse000275 1 5 1 3.89 dd bmse000275 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.181 1 1 1 H25 bmse000275 1 2 1 4.048 1 1 1 H26 bmse000275 1 3 1 3.971 1 1 1 H21 bmse000275 1 3 1 3.971 1 1 1 H22 bmse000275 1 4 1 3.938 1 1 1 H27 bmse000275 1 5 1 3.89 1 1 1 H23 bmse000275 1 5 1 3.89 1 1 1 H24 bmse000275 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000275 1 2 bmse000275 1 3 bmse000275 1 4 bmse000275 1 5 bmse000275 1 6 bmse000275 1 7 bmse000275 1 8 bmse000275 1 9 bmse000275 1 10 bmse000275 1 11 bmse000275 1 12 bmse000275 1 13 bmse000275 1 14 bmse000275 1 15 bmse000275 1 16 bmse000275 1 17 bmse000275 1 18 bmse000275 1 19 bmse000275 1 20 bmse000275 1 21 bmse000275 1 22 bmse000275 1 23 bmse000275 1 24 bmse000275 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.435 Height bmse000275 1 2 0.747 Height bmse000275 1 3 0.598 Height bmse000275 1 4 0.992 Height bmse000275 1 5 0.993 Height bmse000275 1 6 0.769 Height bmse000275 1 7 0.774 Height bmse000275 1 8 0.282 Height bmse000275 1 9 0.635 Height bmse000275 1 10 1.551 Height bmse000275 1 11 1.397 Height bmse000275 1 12 2.278 Height bmse000275 1 13 0.820 Height bmse000275 1 14 0.141 Height bmse000275 1 15 1.318 Height bmse000275 1 16 0.857 Height bmse000275 1 17 0.145 Height bmse000275 1 18 0.401 Height bmse000275 1 19 0.411 Height bmse000275 1 20 0.144 Height bmse000275 1 21 0.583 Height bmse000275 1 22 0.461 Height bmse000275 1 23 0.808 Height bmse000275 1 24 0.360 Height bmse000275 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.200 bmse000275 1 2 1 4.180 bmse000275 1 3 1 4.164 bmse000275 1 4 1 4.055 bmse000275 1 5 1 4.051 bmse000275 1 6 1 4.034 bmse000275 1 7 1 4.031 bmse000275 1 8 1 4.003 bmse000275 1 9 1 3.987 bmse000275 1 10 1 3.969 bmse000275 1 11 1 3.956 bmse000275 1 12 1 3.938 bmse000275 1 13 1 3.923 bmse000275 1 14 1 3.906 bmse000275 1 15 1 3.838 bmse000275 1 16 1 3.807 bmse000275 1 17 1 3.668 bmse000275 1 18 1 3.650 bmse000275 1 19 1 3.632 bmse000275 1 20 1 3.615 bmse000275 1 21 1 3.342 bmse000275 1 22 1 1.188 bmse000275 1 23 1 1.170 bmse000275 1 24 1 1.152 bmse000275 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 bmse000275 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000275 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 bmse000275 2 2 $software_4 bmse000275 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000275 2 2 bmse000275 2 3 bmse000275 2 4 bmse000275 2 5 bmse000275 2 6 bmse000275 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 106.835 d bmse000275 2 2 1 82.949 d bmse000275 2 3 1 80.026 d bmse000275 2 4 1 78.054 s bmse000275 2 5 1 68.331 d bmse000275 2 6 1 65.199 s bmse000275 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 106.835 1 1 1 C6 bmse000275 2 2 1 82.949 1 1 1 C5 bmse000275 2 3 1 80.026 1 1 1 C4 bmse000275 2 4 1 78.054 1 1 1 C3 bmse000275 2 5 1 68.331 1 1 1 C1 bmse000275 2 6 1 65.199 1 1 1 C2 bmse000275 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000275 2 2 bmse000275 2 3 bmse000275 2 4 bmse000275 2 5 bmse000275 2 6 bmse000275 2 7 bmse000275 2 8 bmse000275 2 9 bmse000275 2 10 bmse000275 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 39.803 Height bmse000275 2 2 39.005 Height bmse000275 2 3 49.409 Height bmse000275 2 4 49.781 Height bmse000275 2 5 56.517 Height bmse000275 2 6 47.758 Height bmse000275 2 7 102.406 Height bmse000275 2 8 42.599 Height bmse000275 2 9 45.190 Height bmse000275 2 10 58.328 Height bmse000275 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 106.898 bmse000275 2 2 1 106.829 bmse000275 2 3 1 83.006 bmse000275 2 4 1 82.931 bmse000275 2 5 1 80.077 bmse000275 2 6 1 80.032 bmse000275 2 7 1 78.073 bmse000275 2 8 1 68.371 bmse000275 2 9 1 68.328 bmse000275 2 10 1 65.233 bmse000275 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 bmse000275 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000275 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000275 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000275 3 2 bmse000275 3 3 bmse000275 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 82.946 d bmse000275 3 2 1 80.031 d bmse000275 3 3 1 78.061 s bmse000275 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 82.946 1 1 1 C5 bmse000275 3 2 1 80.031 1 1 1 C4 bmse000275 3 3 1 78.061 1 1 1 C3 bmse000275 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 bmse000275 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000275 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000275 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000275 4 2 bmse000275 4 3 bmse000275 4 4 bmse000275 4 5 bmse000275 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 82.946 positive d bmse000275 4 2 1 80.036 positive d bmse000275 4 3 1 78.061 positive s bmse000275 4 4 1 68.332 negative d bmse000275 4 5 1 65.203 negative s bmse000275 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 82.946 1 1 1 C5 bmse000275 4 2 1 80.036 1 1 1 C4 bmse000275 4 3 1 78.061 1 1 1 C3 bmse000275 4 4 1 68.332 1 1 1 C1 bmse000275 4 5 1 65.203 1 1 1 C2 bmse000275 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 bmse000275 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000275 5 2 C 13 'Full C' 5755.39568345324 bmse000275 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000275 5 3 $software_3 bmse000275 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000275 5 2 '1 bond' bmse000275 5 3 '1 bond' bmse000275 5 4 '1 bond' bmse000275 5 5 '1 bond' bmse000275 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.187 bmse000275 5 1 2 78.033 bmse000275 5 2 1 4.048 bmse000275 5 2 2 80.005 bmse000275 5 3 1 3.971 bmse000275 5 3 2 68.311 bmse000275 5 4 1 3.938 bmse000275 5 4 2 82.922 bmse000275 5 5 1 3.892 bmse000275 5 5 2 65.172 bmse000275 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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 4.187 1 1 1 H25 'Long range coupling with peak(s) 2, 3' bmse000275 5 1 2 78.033 1 1 1 C3 ? bmse000275 5 2 1 4.048 1 1 1 H26 'Long range coupling with peak(s) 1' bmse000275 5 2 2 80.005 1 1 1 C4 ? bmse000275 5 3 1 3.971 1 1 1 H21 'Long range coupling with peak(s) 1' bmse000275 5 3 1 3.971 1 1 1 H22 'Long range coupling with peak(s) 1' bmse000275 5 3 2 68.311 1 1 1 C1 ? bmse000275 5 4 1 3.938 1 1 1 H27 ? bmse000275 5 4 2 82.922 1 1 1 C5 ? bmse000275 5 5 1 3.892 1 1 1 H23 ? bmse000275 5 5 1 3.892 1 1 1 H24 ? bmse000275 5 5 2 65.172 1 1 1 C2 ? bmse000275 5 stop_ save_