data_bmse000020 ####################### # Entry information # ####################### 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 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000020 _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.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 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000020 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000020 4 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000020 5 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000020 6 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000020 7 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000020 8 2010-07-22 2006-02-23 update BMRB 'Removed bad 13C data and spectra' bmse000020 9 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000020 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000020 11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000020 12 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000020 13 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000020 14 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000020 15 2011-04-20 2006-02-23 update BMRB 'Removed previous peak lists' bmse000020 16 2011-04-20 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000020 17 2011-04-29 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000020 18 2011-07-08 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000020 19 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000020 20 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000020 21 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164872 to database loop' bmse000020 22 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000020 23 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000020 24 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000020 25 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000020 26 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000020 stop_ save_ ############### # Citations # ############### 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 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. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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_psicose 1 $D_psicose yes native no no bmse000020 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_psicose _Entity.Sf_category entity _Entity.Sf_framecode D_psicose _Entity.Entry_ID bmse000020 _Entity.ID 1 _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_ #################### # 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 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.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_psicose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000020 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 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $D_psicose 'chemical synthesis' bmse000020 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 bmse000020 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Psicose _Chem_comp.Type non-polymer _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.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 bmse000020.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000020.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 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_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/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 ; INCHI na na bmse000020 1 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 INCHI ALATIS 3.003 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.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 C6 C 4.2690 0.9535 1 bmse000020 1 C5 C 3.4030 0.4535 2 bmse000020 1 O12 O 5.1350 0.4535 3 bmse000020 1 C2 C 4.7690 1.8195 4 bmse000020 1 O11 O 3.7690 1.8195 5 bmse000020 1 C4 C 3.4030 -0.5465 6 bmse000020 1 O10 O 2.5369 0.9535 7 bmse000020 1 C1 C 5.1350 -0.5465 8 bmse000020 1 O7 O 5.7690 1.8195 9 bmse000020 1 C3 C 4.2690 -1.0465 10 bmse000020 1 O9 O 2.5369 -1.0465 11 bmse000020 1 O8 O 4.2690 -2.0465 12 bmse000020 1 H19 H 3.4030 1.0735 13 bmse000020 1 H15 H 4.8766 2.4301 14 bmse000020 1 H16 H 4.1864 2.0316 15 bmse000020 1 H24 H 4.0790 2.3565 16 bmse000020 1 H18 H 3.4030 -1.1665 17 bmse000020 1 H23 H 2.0000 0.6435 18 bmse000020 1 H13 H 5.3471 -1.1291 19 bmse000020 1 H14 H 5.7456 -0.4388 20 bmse000020 1 H20 H 6.0790 2.3565 21 bmse000020 1 H17 H 4.8059 -1.3565 22 bmse000020 1 H22 H 2.5369 -1.6665 23 bmse000020 1 H21 H 4.8059 -2.3565 24 bmse000020 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C6 C1 BMRB bmse000020 1 C5 C2 BMRB bmse000020 1 O12 O3 BMRB bmse000020 1 C2 C4 BMRB bmse000020 1 O11 O5 BMRB bmse000020 1 C4 C6 BMRB bmse000020 1 O10 O7 BMRB bmse000020 1 C1 C8 BMRB bmse000020 1 O7 O9 BMRB bmse000020 1 C3 C10 BMRB bmse000020 1 O9 O11 BMRB bmse000020 1 O8 O12 BMRB bmse000020 1 H19 H13 BMRB bmse000020 1 H15 H14 BMRB bmse000020 1 H16 H15 BMRB bmse000020 1 H24 H16 BMRB bmse000020 1 H18 H17 BMRB bmse000020 1 H23 H18 BMRB bmse000020 1 H13 H19 BMRB bmse000020 1 H14 H20 BMRB bmse000020 1 H20 H21 BMRB bmse000020 1 H17 H22 BMRB bmse000020 1 H22 H23 BMRB bmse000020 1 H21 H24 BMRB bmse000020 1 C6 C6 ALATIS bmse000020 1 C5 C5 ALATIS bmse000020 1 O12 O12 ALATIS bmse000020 1 C2 C2 ALATIS bmse000020 1 O11 O11 ALATIS bmse000020 1 C4 C4 ALATIS bmse000020 1 O10 O10 ALATIS bmse000020 1 C1 C1 ALATIS bmse000020 1 O7 O7 ALATIS bmse000020 1 C3 C3 ALATIS bmse000020 1 O9 O9 ALATIS bmse000020 1 O8 O8 ALATIS bmse000020 1 H19 H19 ALATIS bmse000020 1 H15 H15 ALATIS bmse000020 1 H16 H16 ALATIS bmse000020 1 H24 H24 ALATIS bmse000020 1 H18 H18 ALATIS bmse000020 1 H23 H23 ALATIS bmse000020 1 H13 H13 ALATIS bmse000020 1 H14 H14 ALATIS bmse000020 1 H20 H20 ALATIS bmse000020 1 H17 H17 ALATIS bmse000020 1 H22 H22 ALATIS bmse000020 1 H21 H21 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C6 C5 bmse000020 1 2 covalent SING C6 O12 bmse000020 1 3 covalent SING C6 C2 bmse000020 1 4 covalent SING C6 O11 bmse000020 1 5 covalent SING C5 C4 bmse000020 1 6 covalent SING C5 O10 bmse000020 1 7 covalent SING C5 H19 bmse000020 1 8 covalent SING O12 C1 bmse000020 1 9 covalent SING C2 O7 bmse000020 1 10 covalent SING C2 H15 bmse000020 1 11 covalent SING C2 H16 bmse000020 1 12 covalent SING O11 H24 bmse000020 1 13 covalent SING C4 C3 bmse000020 1 14 covalent SING C4 O9 bmse000020 1 15 covalent SING C4 H18 bmse000020 1 16 covalent SING O10 H23 bmse000020 1 17 covalent SING C1 C3 bmse000020 1 18 covalent SING C1 H13 bmse000020 1 19 covalent SING C1 H14 bmse000020 1 20 covalent SING O7 H20 bmse000020 1 21 covalent SING C3 O8 bmse000020 1 22 covalent SING C3 H17 bmse000020 1 23 covalent SING O9 H22 bmse000020 1 24 covalent SING O8 H21 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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_ ####################### # 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 bmse000020 _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 bmse000020 1 temperature 298 K bmse000020 1 stop_ save_ ############################ # Computer software used # ############################ 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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000020 _NMR_spectrometer.ID 2 _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 bmse000020 _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, 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 2 $Bruker_DMX_400 bmse000020 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.5 text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000020 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000020 1 1 02.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000020 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000020 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000020 1 2 02.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000020 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000020 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000020 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000020 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000020 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000020 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000020 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000020 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000020 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000020 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000020 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000020 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000020 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000020 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000020 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000020 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000020 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000020 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000020 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000020 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000020 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 bmse000020 _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 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 # # # # 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 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 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.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.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 C6 C 13 108.404 1 C1 bmse000020 1 2 1 1 1 C5 C 13 85.459 4 C2 bmse000020 1 3 1 1 1 C2 C 13 66.933 4 C4 bmse000020 1 4 1 1 1 C4 C 13 77.352 4 C6 bmse000020 1 5 1 1 1 C1 C 13 66.695 4 C8 bmse000020 1 6 1 1 1 C3 C 13 74.476 4 C10 bmse000020 1 7 1 1 1 H19 H 1 4.338 4 H13 bmse000020 1 8 1 1 1 H15 H 1 4.195 4 H14 bmse000020 1 9 1 1 1 H16 H 1 4.091 4 H15 bmse000020 1 10 1 1 1 H18 H 1 4.002 4 H17 bmse000020 1 11 1 1 1 H13 H 1 3.792 4 H19 bmse000020 1 12 1 1 1 H14 H 1 3.633 4 H20 bmse000020 1 13 1 1 1 H17 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_ ######################### # 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 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 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' 6493.50649350649 bmse000020 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_1 bmse000020 1 stop_ loop_ _Peak.ID _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.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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.338 1 1 1 1 H19 bmse000020 1 1 1 4.338 1 1 1 1 H15 bmse000020 1 1 1 4.338 1 1 1 1 H16 bmse000020 1 1 1 4.338 1 1 1 1 H18 bmse000020 1 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 H17 bmse000020 1 2 1 4.195 1 1 1 1 H19 bmse000020 1 2 1 4.195 1 1 1 1 H15 bmse000020 1 2 1 4.195 1 1 1 1 H16 bmse000020 1 2 1 4.195 1 1 1 1 H18 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 H17 bmse000020 1 3 1 4.091 1 1 1 1 H19 bmse000020 1 3 1 4.091 1 1 1 1 H15 bmse000020 1 3 1 4.091 1 1 1 1 H16 bmse000020 1 3 1 4.091 1 1 1 1 H18 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 H17 bmse000020 1 4 1 4.002 1 1 1 1 H19 bmse000020 1 4 1 4.002 1 1 1 1 H15 bmse000020 1 4 1 4.002 1 1 1 1 H16 bmse000020 1 4 1 4.002 1 1 1 1 H18 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 H17 bmse000020 1 5 1 3.792 1 1 1 1 H19 bmse000020 1 5 1 3.792 1 1 1 1 H15 bmse000020 1 5 1 3.792 1 1 1 1 H16 bmse000020 1 5 1 3.792 1 1 1 1 H18 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 H17 bmse000020 1 6 1 3.633 1 1 1 1 H19 bmse000020 1 6 1 3.633 1 1 1 1 H15 bmse000020 1 6 1 3.633 1 1 1 1 H16 bmse000020 1 6 1 3.633 1 1 1 1 H18 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 H17 bmse000020 1 7 1 3.432 1 1 1 1 H19 bmse000020 1 7 1 3.432 1 1 1 1 H15 bmse000020 1 7 1 3.432 1 1 1 1 H16 bmse000020 1 7 1 3.432 1 1 1 1 H18 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 H17 bmse000020 1 stop_ loop_ _Spectral_transition.ID _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.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.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 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' 29761.9047619048 bmse000020 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_1 bmse000020 2 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 108.404 1 1 1 1 C6 bmse000020 2 2 1 106.033 1 1 1 1 C6 bmse000020 2 3 1 101.208 1 1 1 1 C6 bmse000020 2 4 1 100.463 1 1 1 1 C6 bmse000020 2 5 1 85.459 1 1 1 1 C3 bmse000020 2 5 1 85.459 1 1 1 1 C5 bmse000020 2 5 1 85.459 1 1 1 1 C4 bmse000020 2 6 1 77.352 1 1 1 1 C3 bmse000020 2 6 1 77.352 1 1 1 1 C5 bmse000020 2 6 1 77.352 1 1 1 1 C4 bmse000020 2 7 1 74.476 1 1 1 1 C3 bmse000020 2 7 1 74.476 1 1 1 1 C5 bmse000020 2 7 1 74.476 1 1 1 1 C4 bmse000020 2 8 1 73.753 1 1 1 1 C3 bmse000020 2 8 1 73.753 1 1 1 1 C5 bmse000020 2 8 1 73.753 1 1 1 1 C4 bmse000020 2 9 1 73.086 1 1 1 1 C3 bmse000020 2 9 1 73.086 1 1 1 1 C5 bmse000020 2 9 1 73.086 1 1 1 1 C4 bmse000020 2 10 1 73.061 1 1 1 1 C3 bmse000020 2 10 1 73.061 1 1 1 1 C5 bmse000020 2 10 1 73.061 1 1 1 1 C4 bmse000020 2 11 1 72.923 1 1 1 1 C3 bmse000020 2 11 1 72.923 1 1 1 1 C5 bmse000020 2 11 1 72.923 1 1 1 1 C4 bmse000020 2 12 1 71.757 1 1 1 1 C3 bmse000020 2 12 1 71.757 1 1 1 1 C5 bmse000020 2 12 1 71.757 1 1 1 1 C4 bmse000020 2 13 1 68.601 1 1 1 1 C3 bmse000020 2 13 1 68.601 1 1 1 1 C5 bmse000020 2 13 1 68.601 1 1 1 1 C4 bmse000020 2 14 1 68.196 1 1 1 1 C3 bmse000020 2 14 1 68.196 1 1 1 1 C5 bmse000020 2 14 1 68.196 1 1 1 1 C4 bmse000020 2 15 1 67.817 1 1 1 1 C3 bmse000020 2 15 1 67.817 1 1 1 1 C5 bmse000020 2 15 1 67.817 1 1 1 1 C4 bmse000020 2 16 1 66.933 1 1 1 1 C2 bmse000020 2 16 1 66.933 1 1 1 1 C1 bmse000020 2 17 1 66.695 1 1 1 1 C2 bmse000020 2 17 1 66.695 1 1 1 1 C1 bmse000020 2 18 1 65.981 1 1 1 1 C2 bmse000020 2 18 1 65.981 1 1 1 1 C1 bmse000020 2 19 1 65.776 1 1 1 1 C2 bmse000020 2 19 1 65.776 1 1 1 1 C1 bmse000020 2 20 1 65.566 1 1 1 1 C2 bmse000020 2 20 1 65.566 1 1 1 1 C1 bmse000020 2 21 1 65.090 1 1 1 1 C2 bmse000020 2 21 1 65.090 1 1 1 1 C1 bmse000020 2 22 1 64.064 1 1 1 1 C2 bmse000020 2 22 1 64.064 1 1 1 1 C1 bmse000020 2 23 1 60.712 1 1 1 1 C2 bmse000020 2 23 1 60.712 1 1 1 1 C1 bmse000020 2 stop_ loop_ _Spectral_transition.ID _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.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.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 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' 29761.9047619048 bmse000020 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 1 $software_1 bmse000020 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 85.458 1 1 1 1 C3 bmse000020 3 1 1 85.458 1 1 1 1 C5 bmse000020 3 1 1 85.458 1 1 1 1 C4 bmse000020 3 2 1 77.350 1 1 1 1 C3 bmse000020 3 2 1 77.350 1 1 1 1 C5 bmse000020 3 2 1 77.350 1 1 1 1 C4 bmse000020 3 3 1 74.475 1 1 1 1 C3 bmse000020 3 3 1 74.475 1 1 1 1 C5 bmse000020 3 3 1 74.475 1 1 1 1 C4 bmse000020 3 4 1 73.751 1 1 1 1 C3 bmse000020 3 4 1 73.751 1 1 1 1 C5 bmse000020 3 4 1 73.751 1 1 1 1 C4 bmse000020 3 5 1 73.083 1 1 1 1 C3 bmse000020 3 5 1 73.083 1 1 1 1 C5 bmse000020 3 5 1 73.083 1 1 1 1 C4 bmse000020 3 6 1 73.060 1 1 1 1 C3 bmse000020 3 6 1 73.060 1 1 1 1 C5 bmse000020 3 6 1 73.060 1 1 1 1 C4 bmse000020 3 7 1 72.922 1 1 1 1 C3 bmse000020 3 7 1 72.922 1 1 1 1 C5 bmse000020 3 7 1 72.922 1 1 1 1 C4 bmse000020 3 8 1 71.756 1 1 1 1 C3 bmse000020 3 8 1 71.756 1 1 1 1 C5 bmse000020 3 8 1 71.756 1 1 1 1 C4 bmse000020 3 9 1 68.600 1 1 1 1 C3 bmse000020 3 9 1 68.600 1 1 1 1 C5 bmse000020 3 9 1 68.600 1 1 1 1 C4 bmse000020 3 10 1 68.195 1 1 1 1 C3 bmse000020 3 10 1 68.195 1 1 1 1 C5 bmse000020 3 10 1 68.195 1 1 1 1 C4 bmse000020 3 11 1 67.814 1 1 1 1 C3 bmse000020 3 11 1 67.814 1 1 1 1 C5 bmse000020 3 11 1 67.814 1 1 1 1 C4 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 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' 29761.9047619048 bmse000020 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 1 $software_1 bmse000020 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 85.465 1 1 1 1 C3 bmse000020 4 1 1 85.465 1 1 1 1 C5 bmse000020 4 1 1 85.465 1 1 1 1 C4 bmse000020 4 2 1 77.357 1 1 1 1 C3 bmse000020 4 2 1 77.357 1 1 1 1 C5 bmse000020 4 2 1 77.357 1 1 1 1 C4 bmse000020 4 3 1 74.482 1 1 1 1 C3 bmse000020 4 3 1 74.482 1 1 1 1 C5 bmse000020 4 3 1 74.482 1 1 1 1 C4 bmse000020 4 4 1 73.758 1 1 1 1 C3 bmse000020 4 4 1 73.758 1 1 1 1 C5 bmse000020 4 4 1 73.758 1 1 1 1 C4 bmse000020 4 5 1 73.089 1 1 1 1 C3 bmse000020 4 5 1 73.089 1 1 1 1 C5 bmse000020 4 5 1 73.089 1 1 1 1 C4 bmse000020 4 6 1 73.066 1 1 1 1 C3 bmse000020 4 6 1 73.066 1 1 1 1 C5 bmse000020 4 6 1 73.066 1 1 1 1 C4 bmse000020 4 7 1 72.928 1 1 1 1 C3 bmse000020 4 7 1 72.928 1 1 1 1 C5 bmse000020 4 7 1 72.928 1 1 1 1 C4 bmse000020 4 8 1 71.762 1 1 1 1 C3 bmse000020 4 8 1 71.762 1 1 1 1 C5 bmse000020 4 8 1 71.762 1 1 1 1 C4 bmse000020 4 9 1 68.606 1 1 1 1 C3 bmse000020 4 9 1 68.606 1 1 1 1 C5 bmse000020 4 9 1 68.606 1 1 1 1 C4 bmse000020 4 10 1 68.200 1 1 1 1 C3 bmse000020 4 10 1 68.200 1 1 1 1 C5 bmse000020 4 10 1 68.200 1 1 1 1 C4 bmse000020 4 11 1 67.820 1 1 1 1 C3 bmse000020 4 11 1 67.820 1 1 1 1 C5 bmse000020 4 11 1 67.820 1 1 1 1 C4 bmse000020 4 12 1 66.938 1 1 1 1 C2 bmse000020 4 12 1 66.938 1 1 1 1 C1 bmse000020 4 13 1 66.699 1 1 1 1 C2 bmse000020 4 13 1 66.699 1 1 1 1 C1 bmse000020 4 14 1 65.984 1 1 1 1 C2 bmse000020 4 14 1 65.984 1 1 1 1 C1 bmse000020 4 15 1 65.781 1 1 1 1 C2 bmse000020 4 15 1 65.781 1 1 1 1 C1 bmse000020 4 16 1 65.571 1 1 1 1 C2 bmse000020 4 16 1 65.571 1 1 1 1 C1 bmse000020 4 17 1 65.094 1 1 1 1 C2 bmse000020 4 17 1 65.094 1 1 1 1 C1 bmse000020 4 18 1 64.068 1 1 1 1 C2 bmse000020 4 18 1 64.068 1 1 1 1 C1 bmse000020 4 19 1 60.716 1 1 1 1 C2 bmse000020 4 19 1 60.716 1 1 1 1 C1 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 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' 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000020 5 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.096 1 1 1 1 H19 bmse000020 5 1 1 4.096 1 1 1 1 H18 bmse000020 5 1 1 4.096 1 1 1 1 H17 bmse000020 5 1 2 85.430 1 1 1 1 C3 bmse000020 5 1 2 85.430 1 1 1 1 C5 bmse000020 5 1 2 85.430 1 1 1 1 C4 bmse000020 5 2 1 3.987 1 1 1 1 H19 bmse000020 5 2 1 3.987 1 1 1 1 H18 bmse000020 5 2 1 3.987 1 1 1 1 H17 bmse000020 5 2 2 85.421 1 1 1 1 C3 bmse000020 5 2 2 85.421 1 1 1 1 C5 bmse000020 5 2 2 85.421 1 1 1 1 C4 bmse000020 5 3 1 4.029 1 1 1 1 H19 bmse000020 5 3 1 4.029 1 1 1 1 H18 bmse000020 5 3 1 4.029 1 1 1 1 H17 bmse000020 5 3 2 77.339 1 1 1 1 C3 bmse000020 5 3 2 77.339 1 1 1 1 C5 bmse000020 5 3 2 77.339 1 1 1 1 C4 bmse000020 5 4 1 4.195 1 1 1 1 H19 bmse000020 5 4 1 4.195 1 1 1 1 H18 bmse000020 5 4 1 4.195 1 1 1 1 H17 bmse000020 5 4 2 74.444 1 1 1 1 C3 bmse000020 5 4 2 74.444 1 1 1 1 C5 bmse000020 5 4 2 74.444 1 1 1 1 C4 bmse000020 5 5 1 4.338 1 1 1 1 H19 bmse000020 5 5 1 4.338 1 1 1 1 H18 bmse000020 5 5 1 4.338 1 1 1 1 H17 bmse000020 5 5 2 73.716 1 1 1 1 C3 bmse000020 5 5 2 73.716 1 1 1 1 C5 bmse000020 5 5 2 73.716 1 1 1 1 C4 bmse000020 5 6 1 4.088 1 1 1 1 H19 bmse000020 5 6 1 4.088 1 1 1 1 H18 bmse000020 5 6 1 4.088 1 1 1 1 H17 bmse000020 5 6 2 73.038 1 1 1 1 C3 bmse000020 5 6 2 73.038 1 1 1 1 C5 bmse000020 5 6 2 73.038 1 1 1 1 C4 bmse000020 5 7 1 3.798 1 1 1 1 H19 bmse000020 5 7 1 3.798 1 1 1 1 H18 bmse000020 5 7 1 3.798 1 1 1 1 H17 bmse000020 5 7 2 72.906 1 1 1 1 C3 bmse000020 5 7 2 72.906 1 1 1 1 C5 bmse000020 5 7 2 72.906 1 1 1 1 C4 bmse000020 5 8 1 3.945 1 1 1 1 H19 bmse000020 5 8 1 3.945 1 1 1 1 H18 bmse000020 5 8 1 3.945 1 1 1 1 H17 bmse000020 5 8 2 71.748 1 1 1 1 C3 bmse000020 5 8 2 71.748 1 1 1 1 C5 bmse000020 5 8 2 71.748 1 1 1 1 C4 bmse000020 5 9 1 3.823 1 1 1 1 H19 bmse000020 5 9 1 3.823 1 1 1 1 H18 bmse000020 5 9 1 3.823 1 1 1 1 H17 bmse000020 5 9 2 68.559 1 1 1 1 C3 bmse000020 5 9 2 68.559 1 1 1 1 C5 bmse000020 5 9 2 68.559 1 1 1 1 C4 bmse000020 5 10 1 3.695 1 1 1 1 H19 bmse000020 5 10 1 3.695 1 1 1 1 H18 bmse000020 5 10 1 3.695 1 1 1 1 H17 bmse000020 5 10 2 68.179 1 1 1 1 C3 bmse000020 5 10 2 68.179 1 1 1 1 C5 bmse000020 5 10 2 68.179 1 1 1 1 C4 bmse000020 5 11 1 4.002 1 1 1 1 H19 bmse000020 5 11 1 4.002 1 1 1 1 H18 bmse000020 5 11 1 4.002 1 1 1 1 H17 bmse000020 5 11 2 67.784 1 1 1 1 C3 bmse000020 5 11 2 67.784 1 1 1 1 C5 bmse000020 5 11 2 67.784 1 1 1 1 C4 bmse000020 5 12 1 4.061 1 1 1 1 H15 bmse000020 5 12 1 4.061 1 1 1 1 H16 bmse000020 5 12 1 4.061 1 1 1 1 H13 bmse000020 5 12 1 4.061 1 1 1 1 H14 bmse000020 5 12 2 66.942 1 1 1 1 C2 bmse000020 5 12 2 66.942 1 1 1 1 C1 bmse000020 5 13 1 3.792 1 1 1 1 H15 bmse000020 5 13 1 3.792 1 1 1 1 H16 bmse000020 5 13 1 3.792 1 1 1 1 H13 bmse000020 5 13 1 3.792 1 1 1 1 H14 bmse000020 5 13 2 66.819 1 1 1 1 C2 bmse000020 5 13 2 66.819 1 1 1 1 C1 bmse000020 5 14 1 3.573 1 1 1 1 H15 bmse000020 5 14 1 3.573 1 1 1 1 H16 bmse000020 5 14 1 3.573 1 1 1 1 H13 bmse000020 5 14 1 3.573 1 1 1 1 H14 bmse000020 5 14 2 65.990 1 1 1 1 C2 bmse000020 5 14 2 65.990 1 1 1 1 C1 bmse000020 5 15 1 3.429 1 1 1 1 H15 bmse000020 5 15 1 3.429 1 1 1 1 H16 bmse000020 5 15 1 3.429 1 1 1 1 H13 bmse000020 5 15 1 3.429 1 1 1 1 H14 bmse000020 5 15 2 65.759 1 1 1 1 C2 bmse000020 5 15 2 65.759 1 1 1 1 C1 bmse000020 5 16 1 3.671 1 1 1 1 H15 bmse000020 5 16 1 3.671 1 1 1 1 H16 bmse000020 5 16 1 3.671 1 1 1 1 H13 bmse000020 5 16 1 3.671 1 1 1 1 H14 bmse000020 5 16 2 65.636 1 1 1 1 C2 bmse000020 5 16 2 65.636 1 1 1 1 C1 bmse000020 5 17 1 3.813 1 1 1 1 H15 bmse000020 5 17 1 3.813 1 1 1 1 H16 bmse000020 5 17 1 3.813 1 1 1 1 H13 bmse000020 5 17 1 3.813 1 1 1 1 H14 bmse000020 5 17 2 65.365 1 1 1 1 C2 bmse000020 5 17 2 65.365 1 1 1 1 C1 bmse000020 5 18 1 3.750 1 1 1 1 H15 bmse000020 5 18 1 3.750 1 1 1 1 H16 bmse000020 5 18 1 3.750 1 1 1 1 H13 bmse000020 5 18 1 3.750 1 1 1 1 H14 bmse000020 5 18 2 64.032 1 1 1 1 C2 bmse000020 5 18 2 64.032 1 1 1 1 C1 bmse000020 5 19 1 3.635 1 1 1 1 H15 bmse000020 5 19 1 3.635 1 1 1 1 H16 bmse000020 5 19 1 3.635 1 1 1 1 H13 bmse000020 5 19 1 3.635 1 1 1 1 H14 bmse000020 5 19 2 64.032 1 1 1 1 C2 bmse000020 5 19 2 64.032 1 1 1 1 C1 bmse000020 5 20 1 3.825 1 1 1 1 H15 bmse000020 5 20 1 3.825 1 1 1 1 H16 bmse000020 5 20 1 3.825 1 1 1 1 H13 bmse000020 5 20 1 3.825 1 1 1 1 H14 bmse000020 5 20 2 60.705 1 1 1 1 C2 bmse000020 5 20 2 60.705 1 1 1 1 C1 bmse000020 5 21 1 3.641 1 1 1 1 H15 bmse000020 5 21 1 3.641 1 1 1 1 H16 bmse000020 5 21 1 3.641 1 1 1 1 H13 bmse000020 5 21 1 3.641 1 1 1 1 H14 bmse000020 5 21 2 60.705 1 1 1 1 C2 bmse000020 5 21 2 60.705 1 1 1 1 C1 bmse000020 5 stop_ save_