data_bmse000123 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000123 _Entry.Title trans_4_hydroxy_L_proline _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/BMSE000123 _Entry.BMRB_internal_directory_name trans_4_hydroxy_L_proline 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. ? bmse000123 2 Mark Anderson M. E. bmse000123 3 John Markley J. L. bmse000123 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 bmse000123 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000123 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 bmse000123 '1H chemical shifts' 10 bmse000123 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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000123 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000123 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000123 4 . . 2007-10-24 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000123 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000123 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000123 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000123 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000123 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000123 10 . . 2010-10-29 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000123 11 . . 2010-10-29 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000123 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000123 13 . . 2010-12-01 2006-02-23 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000123 14 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000123 15 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000123 16 . . 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000123 17 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000123 18 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from trans 4 hydroxy l proline for database consistency' bmse000123 19 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000123 20 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000123 21 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000123 22 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000123 23 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000123 24 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000123 25 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164955 to database loop' bmse000123 26 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000123 27 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000123 27 . . 2013-03-25 2006-02-23 update BMRB 'Removing reference to missing HMQC' bmse000123 29 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000123 30 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000123 31 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000123 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000123 _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. bmse000123 1 2 T. Barrett T. ? bmse000123 1 3 D. Benson D. A. bmse000123 1 4 S. Bryant S. H. bmse000123 1 5 K. Canese K. ? bmse000123 1 6 V. Chetvenin V. ? bmse000123 1 7 D. Church D. M. bmse000123 1 8 M. DiCuccio M. ? bmse000123 1 9 R. Edgar R. ? bmse000123 1 10 S. Federhen S. ? bmse000123 1 11 L. Geer L. Y. bmse000123 1 12 W. Helmberg W. ? bmse000123 1 13 Y. Kapustin Y. ? bmse000123 1 14 D. Kenton D. L. bmse000123 1 15 O. Khovayko O. ? bmse000123 1 16 D. Lipman D. J. bmse000123 1 17 T. Madden T. L. bmse000123 1 18 D. Maglott D. R. bmse000123 1 19 J. Ostell J. ? bmse000123 1 20 K. Pruitt K. D. bmse000123 1 21 G. Schuler G. D. bmse000123 1 22 L. Schriml L. M. bmse000123 1 23 E. Sequeira E. ? bmse000123 1 24 S. Sherry S. T. bmse000123 1 25 K. Sirotkin K. ? bmse000123 1 26 A. Souvorov A. ? bmse000123 1 27 G. Starchenko G. ? bmse000123 1 28 T. Suzek T. O. bmse000123 1 29 R. Tatusov R. ? bmse000123 1 30 T. Tatusova T. A. bmse000123 1 31 L. Bagner L. ? bmse000123 1 32 E. Yaschenko E. ? bmse000123 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000123 _Assembly.ID 1 _Assembly.Name 'trans 4 Hydroxy-L-proline' _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 trans_4_hydroxy_L_proline 1 $trans_4_hydroxy_L_proline yes native no no bmse000123 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_trans_4_hydroxy_L_proline _Entity.Sf_category entity _Entity.Sf_framecode trans_4_hydroxy_L_proline _Entity.Entry_ID bmse000123 _Entity.ID 1 _Entity.Name 'trans 4 hydroxy l proline' _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 bmse000123 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 bmse000123 _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 $trans_4_hydroxy_L_proline n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000123 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 bmse000123 _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 $trans_4_hydroxy_L_proline 'chemical synthesis' bmse000123 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 bmse000123 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'trans 4 Hydroxy-L-proline' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.1298600000 _Chem_comp.Formula_mono_iso_wt_nat 131.05824316 _Chem_comp.Formula_mono_iso_wt_13C 136.075017349 _Chem_comp.Formula_mono_iso_wt_15N 132.055278054 _Chem_comp.Formula_mono_iso_wt_13C_15N 137.0720522426 _Chem_comp.Image_file_name bmse000123.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000123.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 'L-Proline, 4-hydroxy-, trans-' synonym bmse000123 1 'L-Proline, 4-hydroxy-, (4R)-' synonym bmse000123 1 'L-Proline, 4-hydroxy-, trans- (9CI)' synonym bmse000123 1 '4-Hydroxy-2-pyrrolidinecarboxylic acid' synonym bmse000123 1 L-Hydroxyproline synonym bmse000123 1 trans-4-Hydroxyproline synonym bmse000123 1 'Proline, 4-hydroxy-, L-' synonym bmse000123 1 Oxaceprol synonym bmse000123 1 L-4-Hydroxyproline synonym bmse000123 1 Hydroxy-L-proline synonym bmse000123 1 4-Hydroxy-L-proline synonym bmse000123 1 'L-Proline, 4-hydroxy-' synonym bmse000123 1 'Proline, 4-hydroxy-' synonym bmse000123 1 Hydroxyproline synonym bmse000123 1 Hypro synonym bmse000123 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/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHI na na bmse000123 1 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHI ALATIS 3.003 bmse000123 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,4R)-4-hydroxypyrrolidine-2-carboxylic acid' IUPAC bmse000123 1 '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' IUPAC_TRADITIONAL bmse000123 1 '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' IUPAC_CAS bmse000123 1 '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' IUPAC_OPENEYE bmse000123 1 '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' IUPAC_SYSTEMATIC bmse000123 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](CN[C@@H]1C(=O)O)O bmse000123 1 canonical C1C(CNC1C(=O)O)O bmse000123 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 C4 C 4.2839 0.2365 1 bmse000123 1 C1 C 4.5929 -0.7146 2 bmse000123 1 N6 N 5.0929 0.8242 3 bmse000123 1 C5 C 3.3328 0.5455 4 bmse000123 1 C3 C 5.5929 -0.7146 5 bmse000123 1 C2 C 5.9019 0.2365 6 bmse000123 1 O8 O 2.5897 -0.1237 7 bmse000123 1 O9 O 3.1249 1.5236 8 bmse000123 1 O7 O 6.1807 -1.5236 9 bmse000123 1 H15 H 4.1869 0.8488 10 bmse000123 1 H10 H 3.9864 -0.8435 11 bmse000123 1 H11 H 4.6577 -1.3312 12 bmse000123 1 H16 H 5.0929 1.4442 13 bmse000123 1 H14 H 6.2052 -0.6176 14 bmse000123 1 H12 H 6.4683 -0.0157 15 bmse000123 1 H13 H 6.2119 0.7734 16 bmse000123 1 H18 H 2.0000 0.0679 17 bmse000123 1 H17 H 6.7973 -1.4588 18 bmse000123 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C4 C1 BMRB bmse000123 1 C1 C2 BMRB bmse000123 1 N6 N3 BMRB bmse000123 1 C5 C4 BMRB bmse000123 1 C3 C5 BMRB bmse000123 1 C2 C6 BMRB bmse000123 1 O8 O7 BMRB bmse000123 1 O9 O8 BMRB bmse000123 1 O7 O9 BMRB bmse000123 1 H15 H10 BMRB bmse000123 1 H10 H11 BMRB bmse000123 1 H11 H12 BMRB bmse000123 1 H16 H13 BMRB bmse000123 1 H14 H14 BMRB bmse000123 1 H12 H15 BMRB bmse000123 1 H13 H16 BMRB bmse000123 1 H18 H17 BMRB bmse000123 1 H17 H18 BMRB bmse000123 1 C4 C4 ALATIS bmse000123 1 C1 C1 ALATIS bmse000123 1 N6 N6 ALATIS bmse000123 1 C5 C5 ALATIS bmse000123 1 C3 C3 ALATIS bmse000123 1 C2 C2 ALATIS bmse000123 1 O8 O8 ALATIS bmse000123 1 O9 O9 ALATIS bmse000123 1 O7 O7 ALATIS bmse000123 1 H15 H15 ALATIS bmse000123 1 H10 H10 ALATIS bmse000123 1 H11 H11 ALATIS bmse000123 1 H16 H16 ALATIS bmse000123 1 H14 H14 ALATIS bmse000123 1 H12 H12 ALATIS bmse000123 1 H13 H13 ALATIS bmse000123 1 H18 H18 ALATIS bmse000123 1 H17 H17 ALATIS bmse000123 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 C4 C1 bmse000123 1 2 covalent SING C4 N6 bmse000123 1 3 covalent SING C4 C5 bmse000123 1 4 covalent SING C4 H15 bmse000123 1 5 covalent SING C1 C3 bmse000123 1 6 covalent SING C1 H10 bmse000123 1 7 covalent SING C1 H11 bmse000123 1 8 covalent SING N6 C2 bmse000123 1 9 covalent SING N6 H16 bmse000123 1 10 covalent SING C5 O8 bmse000123 1 11 covalent DOUB C5 O9 bmse000123 1 12 covalent SING C3 C2 bmse000123 1 13 covalent SING C3 O7 bmse000123 1 14 covalent SING C3 H14 bmse000123 1 15 covalent SING C2 H12 bmse000123 1 16 covalent SING C2 H13 bmse000123 1 17 covalent SING O8 H18 bmse000123 1 18 covalent SING O7 H17 bmse000123 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 85164955 sid 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no PubChem 148602 sid 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no PubChem 5810 cid 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no PubChem 4260 sid 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no KEGG C01015 'compound ID' 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no 'CAS Registry' 138-46-5 'registry number' 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no 'CAS Registry' 17210-41-2 'registry number' 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no 'CAS Registry' 21105-75-9 'registry number' 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no 'CAS Registry' 24784-87-0 'registry number' 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no 'CAS Registry' 51-35-4 'registry number' 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no 'CAS Registry' 54733-36-7 'registry number' 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no CHEBI 18240 ? 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no NSC 46704 ? 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no EINECS 200-091-9 ? 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 1 no PDB HYP 'Chemical Component' 'trans 4 Hydroxy-L-proline' 'matching entry' bmse000123 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 bmse000123 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000123 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _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 4-Hydroxyproline 1 $trans_4_hydroxy_L_proline Solute 100 mM sigma/aldrich 4-Hydroxyproline bmse000123 1 2 D2O 1 ? Solvent 100 % ? ? bmse000123 1 3 'sodium phosphate' 1 ? Buffer 50 mM ? ? bmse000123 1 4 'sodium azide' 1 ? Cytocide 500 uM ? ? bmse000123 1 5 DSS 1 ? Reference 500 uM ? ? bmse000123 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000123 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _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 4-Hydroxyproline 1 $trans_4_hydroxy_L_proline Solute 0.5 mM sigma/aldrich 4-Hydroxyproline bmse000123 2 2 D2O 1 ? Solvent 100 % ? ? bmse000123 2 3 'sodium phosphate' 1 ? Buffer 50 mM ? ? bmse000123 2 4 'sodium azide' 1 ? Cytocide 500 uM ? ? bmse000123 2 5 DSS 1 ? Reference 2.5 uM ? ? bmse000123 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000123 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _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 4-Hydroxyproline 1 $trans_4_hydroxy_L_proline Solute 2.0 mM sigma/aldrich 4-Hydroxyproline bmse000123 3 2 D2O 1 ? Solvent 100 % ? ? bmse000123 3 3 'sodium phosphate' 1 ? Buffer 50 mM ? ? bmse000123 3 4 'sodium azide' 1 ? Cytocide 500 uM ? ? bmse000123 3 5 DSS 1 ? Reference 10 uM ? ? bmse000123 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 bmse000123 _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 bmse000123 1 temperature 298 K bmse000123 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000123 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000123 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000123 1 Processing bmse000123 1 'Data analysis' bmse000123 1 'Peak picking' bmse000123 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000123 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000123 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000123 2 'Peak picking' bmse000123 2 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 bmse000123 _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 bmse000123 _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 bmse000123 _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 bmse000123 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000123 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000123 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000123 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000123 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000123 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000123 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000123 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000123 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000123 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000123 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' bmse000123 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000123 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000123 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000123 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000123 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000123 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000123 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000123 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000123 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000123 1 3 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000123 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000123 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000123 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000123 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000123 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000123 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000123 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000123 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000123 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000123 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000123 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000123 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000123 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000123 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000123 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000123 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000123 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000123 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000123 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000123 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000123 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000123 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000123 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 bmse000123 _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 bmse000123 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000123 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 bmse000123 _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, 0.5 mM' 1 $sample_1 bmse000123 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000123 1 3 '1D 1H' 1 $sample_1 bmse000123 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000123 1 5 '1D 13C' 1 $sample_1 bmse000123 1 6 '1D DEPT90' 1 $sample_1 bmse000123 1 7 '1D DEPT135' 1 $sample_1 bmse000123 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000123 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000123 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000123 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 bmse000123 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 C4 C 13 62.525 1 C1 bmse000123 1 2 1 1 1 C1 C 13 40.156 1 C2 bmse000123 1 3 1 1 1 C5 C 13 177.084 1 C4 bmse000123 1 4 1 1 1 C3 C 13 72.793 1 C5 bmse000123 1 5 1 1 1 C2 C 13 55.666 1 C6 bmse000123 1 6 1 1 1 H15 H 1 4.336 1 H10 bmse000123 1 7 1 1 1 H10 H 1 2.424 1 H11 bmse000123 1 8 1 1 1 H10 H 1 2.144 1 H11 bmse000123 1 9 1 1 1 H11 H 1 2.424 1 H12 bmse000123 1 10 1 1 1 H11 H 1 2.144 1 H12 bmse000123 1 11 1 1 1 H14 H 1 4.657 1 H14 bmse000123 1 12 1 1 1 H12 H 1 3.469 1 H15 bmse000123 1 13 1 1 1 H12 H 1 3.354 1 H15 bmse000123 1 14 1 1 1 H13 H 1 3.469 1 H16 bmse000123 1 15 1 1 1 H13 H 1 3.354 1 H16 bmse000123 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000123 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _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 bmse000123 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 bmse000123 1 2 $software_2 bmse000123 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000123 1 2 bmse000123 1 3 bmse000123 1 4 bmse000123 1 5 bmse000123 1 6 bmse000123 1 7 bmse000123 1 8 bmse000123 1 9 bmse000123 1 10 bmse000123 1 11 bmse000123 1 12 bmse000123 1 13 bmse000123 1 14 bmse000123 1 15 bmse000123 1 16 bmse000123 1 17 bmse000123 1 18 bmse000123 1 19 bmse000123 1 20 bmse000123 1 21 bmse000123 1 22 bmse000123 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 0.26 Height bmse000123 1 2 0.20 Height bmse000123 1 3 0.22 Height bmse000123 1 4 0.23 Height bmse000123 1 5 0.21 Height bmse000123 1 6 0.20 Height bmse000123 1 7 0.20 Height bmse000123 1 8 0.32 Height bmse000123 1 9 0.32 Height bmse000123 1 10 0.34 Height bmse000123 1 11 0.22 Height bmse000123 1 12 0.13 Height bmse000123 1 13 0.13 Height bmse000123 1 14 0.16 Height bmse000123 1 15 0.16 Height bmse000123 1 16 0.13 Height bmse000123 1 17 0.14 Height bmse000123 1 18 0.14 Height bmse000123 1 19 0.24 Height bmse000123 1 20 0.12 Height bmse000123 1 21 0.12 Height bmse000123 1 22 0.12 Height bmse000123 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 4.6562 bmse000123 1 2 1 4.3535 bmse000123 1 3 1 4.3374 bmse000123 1 4 1 4.3330 bmse000123 1 5 1 4.3170 bmse000123 1 6 1 3.4791 bmse000123 1 7 1 3.4716 bmse000123 1 8 1 3.4538 bmse000123 1 9 1 3.4464 bmse000123 1 10 1 3.3681 bmse000123 1 11 1 3.3429 bmse000123 1 12 1 2.4473 bmse000123 1 13 1 2.4315 bmse000123 1 14 1 2.4192 bmse000123 1 15 1 2.4032 bmse000123 1 16 1 2.1674 bmse000123 1 17 1 2.1589 bmse000123 1 18 1 2.1469 bmse000123 1 19 1 2.1387 bmse000123 1 20 1 2.1308 bmse000123 1 21 1 2.1187 bmse000123 1 22 1 2.1101 bmse000123 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000123 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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 bmse000123 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 bmse000123 2 2 $software_2 bmse000123 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000123 2 2 bmse000123 2 3 bmse000123 2 4 bmse000123 2 5 bmse000123 2 6 bmse000123 2 7 bmse000123 2 8 bmse000123 2 9 bmse000123 2 10 bmse000123 2 11 bmse000123 2 12 bmse000123 2 13 bmse000123 2 14 bmse000123 2 15 bmse000123 2 16 bmse000123 2 17 bmse000123 2 18 bmse000123 2 19 bmse000123 2 20 bmse000123 2 21 bmse000123 2 22 bmse000123 2 23 bmse000123 2 24 bmse000123 2 25 bmse000123 2 26 bmse000123 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 0.96 Height bmse000123 2 2 1.78 Height bmse000123 2 3 0.95 Height bmse000123 2 4 1.53 Height bmse000123 2 5 1.71 Height bmse000123 2 6 1.69 Height bmse000123 2 7 1.58 Height bmse000123 2 8 1.64 Height bmse000123 2 9 1.65 Height bmse000123 2 10 2.62 Height bmse000123 2 11 2.56 Height bmse000123 2 12 1.80 Height bmse000123 2 13 2.43 Height bmse000123 2 14 1.77 Height bmse000123 2 15 1.54 Height bmse000123 2 16 0.98 Height bmse000123 2 17 0.99 Height bmse000123 2 18 1.21 Height bmse000123 2 19 1.16 Height bmse000123 2 20 1.14 Height bmse000123 2 21 1.18 Height bmse000123 2 22 1.14 Height bmse000123 2 23 1.91 Height bmse000123 2 24 0.96 Height bmse000123 2 25 0.96 Height bmse000123 2 26 0.94 Height bmse000123 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 4.6647 bmse000123 2 2 1 4.6572 bmse000123 2 3 1 4.6494 bmse000123 2 4 1 4.3534 bmse000123 2 5 1 4.3374 bmse000123 2 6 1 4.3329 bmse000123 2 7 1 4.3169 bmse000123 2 8 1 3.4796 bmse000123 2 9 1 3.4722 bmse000123 2 10 1 3.4544 bmse000123 2 11 1 3.4470 bmse000123 2 12 1 3.3699 bmse000123 2 13 1 3.3667 bmse000123 2 14 1 3.3636 bmse000123 2 15 1 3.3414 bmse000123 2 16 1 2.4477 bmse000123 2 17 1 2.4318 bmse000123 2 18 1 2.4195 bmse000123 2 19 1 2.4036 bmse000123 2 20 1 2.1680 bmse000123 2 21 1 2.1594 bmse000123 2 22 1 2.1474 bmse000123 2 23 1 2.1393 bmse000123 2 24 1 2.1313 bmse000123 2 25 1 2.1192 bmse000123 2 26 1 2.1106 bmse000123 2 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000123 _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 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 bmse000123 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 bmse000123 3 2 $software_2 bmse000123 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000123 3 2 bmse000123 3 3 bmse000123 3 4 bmse000123 3 5 bmse000123 3 6 bmse000123 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000123 3 2 1 0.5 integration bmse000123 3 3 2 0.5 integration bmse000123 3 4 2 0.5 integration bmse000123 3 5 2 0.5 integration bmse000123 3 6 2 0.5 integration bmse000123 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 4.657 m bmse000123 3 2 1 4.336 m bmse000123 3 3 1 3.469 m bmse000123 3 4 1 3.354 m bmse000123 3 5 1 2.424 m bmse000123 3 6 1 2.144 m bmse000123 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 4.657 1 1 1 1 H14 bmse000123 3 2 1 4.336 1 1 1 1 H15 bmse000123 3 3 1 3.469 1 1 1 1 H12 bmse000123 3 3 1 3.469 1 1 1 1 H13 bmse000123 3 4 1 3.354 1 1 1 1 H12 bmse000123 3 4 1 3.354 1 1 1 1 H13 bmse000123 3 5 1 2.424 1 1 1 1 H10 bmse000123 3 5 1 2.424 1 1 1 1 H11 bmse000123 3 6 1 2.144 1 1 1 1 H10 bmse000123 3 6 1 2.144 1 1 1 1 H11 bmse000123 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000123 3 2 bmse000123 3 3 bmse000123 3 4 bmse000123 3 5 bmse000123 3 6 bmse000123 3 7 bmse000123 3 8 bmse000123 3 9 bmse000123 3 10 bmse000123 3 11 bmse000123 3 12 bmse000123 3 13 bmse000123 3 14 bmse000123 3 15 bmse000123 3 16 bmse000123 3 17 bmse000123 3 18 bmse000123 3 19 bmse000123 3 20 bmse000123 3 21 bmse000123 3 22 bmse000123 3 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 33131356 Height bmse000123 3 2 22262580 Height bmse000123 3 3 26617590 Height bmse000123 3 4 28188984 Height bmse000123 3 5 23568766 Height bmse000123 3 6 39252008 Height bmse000123 3 7 40049348 Height bmse000123 3 8 61045928 Height bmse000123 3 9 61889868 Height bmse000123 3 10 66687024 Height bmse000123 3 11 42578288 Height bmse000123 3 12 26146836 Height bmse000123 3 13 26962530 Height bmse000123 3 14 33116676 Height bmse000123 3 15 31159922 Height bmse000123 3 16 27546078 Height bmse000123 3 17 28646898 Height bmse000123 3 18 28564986 Height bmse000123 3 19 49133344 Height bmse000123 3 20 24754582 Height bmse000123 3 21 22843718 Height bmse000123 3 22 22693134 Height bmse000123 3 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 4.656 bmse000123 3 2 1 4.354 bmse000123 3 3 1 4.337 bmse000123 3 4 1 4.333 bmse000123 3 5 1 4.317 bmse000123 3 6 1 3.484 bmse000123 3 7 1 3.477 bmse000123 3 8 1 3.459 bmse000123 3 9 1 3.451 bmse000123 3 10 1 3.366 bmse000123 3 11 1 3.342 bmse000123 3 12 1 2.444 bmse000123 3 13 1 2.429 bmse000123 3 14 1 2.417 bmse000123 3 15 1 2.401 bmse000123 3 16 1 2.172 bmse000123 3 17 1 2.163 bmse000123 3 18 1 2.151 bmse000123 3 19 1 2.143 bmse000123 3 20 1 2.135 bmse000123 3 21 1 2.123 bmse000123 3 22 1 2.114 bmse000123 3 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 bmse000123 _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 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 bmse000123 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 bmse000123 4 2 $software_2 bmse000123 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000123 4 2 bmse000123 4 3 bmse000123 4 4 bmse000123 4 5 bmse000123 4 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 1 177.084 bmse000123 4 2 1 72.793 bmse000123 4 3 1 62.525 bmse000123 4 4 1 55.666 bmse000123 4 5 1 40.156 bmse000123 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 1 177.084 1 1 1 1 C5 bmse000123 4 2 1 72.793 1 1 1 1 C3 bmse000123 4 3 1 62.525 1 1 1 1 C4 bmse000123 4 4 1 55.666 1 1 1 1 C2 bmse000123 4 5 1 40.156 1 1 1 1 C1 bmse000123 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000123 4 2 bmse000123 4 3 bmse000123 4 4 bmse000123 4 5 bmse000123 4 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 79962664 Height bmse000123 4 2 338618144 Height bmse000123 4 3 275445216 Height bmse000123 4 4 293550112 Height bmse000123 4 5 277088416 Height bmse000123 4 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 1 177.097 bmse000123 4 2 1 72.813 bmse000123 4 3 1 62.543 bmse000123 4 4 1 55.686 bmse000123 4 5 1 40.174 bmse000123 4 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 bmse000123 _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 '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 bmse000123 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 bmse000123 5 2 $software_2 bmse000123 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000123 5 2 bmse000123 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 72.792 bmse000123 5 2 1 62.523 bmse000123 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 72.792 1 1 1 1 C3 bmse000123 5 2 1 62.523 1 1 1 1 C4 bmse000123 5 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 bmse000123 _Spectral_peak_list.ID 6 _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 bmse000123 6 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 bmse000123 6 2 $software_2 bmse000123 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000123 6 2 bmse000123 6 3 bmse000123 6 4 bmse000123 6 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 72.792 positive bmse000123 6 2 1 62.524 positive bmse000123 6 3 1 55.665 negative bmse000123 6 4 1 40.154 negative bmse000123 6 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 72.792 1 1 1 1 C3 bmse000123 6 2 1 62.524 1 1 1 1 C4 bmse000123 6 3 1 55.665 1 1 1 1 C2 bmse000123 6 4 1 40.154 1 1 1 1 C1 bmse000123 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000123 _Spectral_peak_list.ID 7 _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 bmse000123 7 2 C 13 'Full C' 18854.049891114 bmse000123 7 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 bmse000123 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000123 7 2 bmse000123 7 3 bmse000123 7 4 bmse000123 7 5 bmse000123 7 6 bmse000123 7 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 4.657 1JCH bmse000123 7 1 2 72.786 1JCH bmse000123 7 2 1 4.336 1JCH bmse000123 7 2 2 62.550 1JCH bmse000123 7 3 1 3.462 1JCH bmse000123 7 3 2 55.695 1JCH bmse000123 7 4 1 3.360 1JCH bmse000123 7 4 2 55.695 1JCH bmse000123 7 5 1 2.424 1JCH bmse000123 7 5 2 40.206 1JCH bmse000123 7 6 1 2.145 1JCH bmse000123 7 6 2 40.218 1JCH bmse000123 7 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 4.657 1 1 1 1 H14 bmse000123 7 1 2 72.786 1 1 1 1 C3 bmse000123 7 2 1 4.336 1 1 1 1 H15 bmse000123 7 2 2 62.550 1 1 1 1 C4 bmse000123 7 3 1 3.462 1 1 1 1 H12 bmse000123 7 3 1 3.462 1 1 1 1 H13 bmse000123 7 3 2 55.695 1 1 1 1 C2 bmse000123 7 4 1 3.360 1 1 1 1 H12 bmse000123 7 4 1 3.360 1 1 1 1 H13 bmse000123 7 4 2 55.695 1 1 1 1 C2 bmse000123 7 5 1 2.424 1 1 1 1 H10 bmse000123 7 5 1 2.424 1 1 1 1 H11 bmse000123 7 5 2 40.206 1 1 1 1 C1 bmse000123 7 6 1 2.145 1 1 1 1 H10 bmse000123 7 6 1 2.145 1 1 1 1 H11 bmse000123 7 6 2 40.218 1 1 1 1 C1 bmse000123 7 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000123 _Spectral_peak_list.ID 8 _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 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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 bmse000123 8 2 C 13 'Full C' 29664.5950108848 bmse000123 8 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 bmse000123 8 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000123 8 2 bmse000123 8 3 bmse000123 8 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 4.335 LR bmse000123 8 1 2 176.996 LR bmse000123 8 2 1 2.418 LR bmse000123 8 2 2 176.911 LR bmse000123 8 3 1 2.119 LR bmse000123 8 3 2 176.911 LR bmse000123 8 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 4.335 1 1 1 1 H15 bmse000123 8 1 2 176.996 1 1 1 1 C5 bmse000123 8 2 1 2.418 1 1 1 1 H10 bmse000123 8 2 1 2.418 1 1 1 1 H11 bmse000123 8 2 2 176.911 1 1 1 1 C5 bmse000123 8 3 1 2.119 1 1 1 1 H10 bmse000123 8 3 1 2.119 1 1 1 1 H11 bmse000123 8 3 2 176.911 1 1 1 1 C5 bmse000123 8 stop_ save_