data_bmse000437 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000437 _Entry.Title Allantoin _Entry.Version_type update _Entry.Submission_date 2008-02-05 _Entry.Accession_date 2008-02-05 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-02-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000437 _Entry.BMRB_internal_directory_name Allantoin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000437 2 Ian Lewis ? bmse000437 3 Francisca Jofre ? bmse000437 4 Mark Anderson E. bmse000437 5 John Markley L. bmse000437 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 bmse000437 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000437 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 4 bmse000437 '1H chemical shifts' 1 bmse000437 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 . . 2008-02-05 2008-02-05 original BMRB 'Original spectra from MMC' bmse000437 2 . . 2008-02-28 2008-02-05 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000437 3 . . 2008-06-02 2008-02-05 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000437 4 . . 2008-07-09 2008-02-05 update BMRB 'fixed misplaced 2D coordinates' bmse000437 5 . . 2008-10-21 2008-02-05 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000437 6 . . 2008-10-21 2008-02-05 update BMRB 'Added assembly and entity information' bmse000437 7 . . 2008-10-28 2008-02-05 update BMRB 'added image and structure file paths' bmse000437 8 . . 2008-11-03 2008-02-05 update BMRB 'Altered tag names due to dictionary update' bmse000437 9 . . 2009-07-20 2008-02-05 update BMRB 'Updated the InChI string to match PubChem' bmse000437 10 . . 2010-11-11 2008-02-05 update BMRB 'Reset sweep widths to those found in parameter files' bmse000437 11 . . 2010-11-30 2008-02-05 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000437 12 . . 2011-01-31 2008-02-05 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000437 13 . . 2011-03-04 2008-02-05 update BMRB 'Fixed peak list ID issue' bmse000437 14 . . 2011-04-04 2008-02-05 update BMRB 'Added Provenance tag to chem_comp' bmse000437 15 . . 2011-04-11 2008-02-05 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000437 16 . . 2011-09-09 2008-02-05 update BMRB 'Brought up to date with latest Dictionary' bmse000437 17 . . 2011-09-21 2008-02-05 update BMRB 'Standardized Experiment_file data paths' bmse000437 18 . . 2011-09-21 2008-02-05 update BMRB 'Added base dir to data file path' bmse000437 19 . . 2011-12-14 2008-02-05 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000437 20 . . 2012-09-13 2008-02-05 update BMRB 'Added PubChem SID 85165226 to database loop' bmse000437 21 . . 2012-10-17 2008-02-05 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000437 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000437 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000437 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000437 _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. bmse000437 1 2 T. Barrett T. ? bmse000437 1 3 D. Benson D. A. bmse000437 1 4 S. Bryant S. H. bmse000437 1 5 K. Canese K. ? bmse000437 1 6 V. Chetvenin V. ? bmse000437 1 7 D. Church D. M. bmse000437 1 8 M. DiCuccio M. ? bmse000437 1 9 R. Edgar R. ? bmse000437 1 10 S. Federhen S. ? bmse000437 1 11 L. Geer L. Y. bmse000437 1 12 W. Helmberg W. ? bmse000437 1 13 Y. Kapustin Y. ? bmse000437 1 14 D. Kenton D. L. bmse000437 1 15 O. Khovayko O. ? bmse000437 1 16 D. Lipman D. J. bmse000437 1 17 T. Madden T. L. bmse000437 1 18 D. Maglott D. R. bmse000437 1 19 J. Ostell J. ? bmse000437 1 20 K. Pruitt K. D. bmse000437 1 21 G. Schuler G. D. bmse000437 1 22 L. Schriml L. M. bmse000437 1 23 E. Sequeira E. ? bmse000437 1 24 S. Sherry S. T. bmse000437 1 25 K. Sirotkin K. ? bmse000437 1 26 A. Souvorov A. ? bmse000437 1 27 G. Starchenko G. ? bmse000437 1 28 T. Suzek T. O. bmse000437 1 29 R. Tatusov R. ? bmse000437 1 30 T. Tatusova T. A. bmse000437 1 31 L. Bagner L. ? bmse000437 1 32 E. Yaschenko E. ? bmse000437 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000437 _Assembly.ID 1 _Assembly.Name Allantoin _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 Allantoin 1 $Allantoin yes native no no bmse000437 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Allantoin _Entity.Sf_category entity _Entity.Sf_framecode Allantoin _Entity.Entry_ID bmse000437 _Entity.ID 1 _Entity.Name Allantoin _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 bmse000437 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 bmse000437 _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 $Allantoin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000437 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 bmse000437 _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 $Allantoin 'chemical synthesis' bmse000437 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 bmse000437 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Allantoin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000437 _Chem_comp.InChI_code InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H6 N4 O3' _Chem_comp.Formula_weight 158.11544 _Chem_comp.Formula_mono_iso_wt_nat 158.0439900797 _Chem_comp.Formula_mono_iso_wt_13C 162.0574094309 _Chem_comp.Formula_mono_iso_wt_15N 162.0321296525 _Chem_comp.Formula_mono_iso_wt_13C_15N 166.0455490037 _Chem_comp.Image_file_name bmse000437.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000437.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 (2,5-Dioxo-4-imidazolidinyl)urea synonym bmse000437 1 Cordianine synonym bmse000437 1 Sebical synonym bmse000437 1 'Uniderm A' synonym bmse000437 1 'Hydantoin, 5-ureido-' synonym bmse000437 1 ALLANTOIN synonym bmse000437 1 Allantol synonym bmse000437 1 5-Ureidohydantoin synonym bmse000437 1 Allantoin synonym bmse000437 1 5-ureidohydantoin synonym bmse000437 1 Alantan synonym bmse000437 1 Glyoxyldiureid synonym bmse000437 1 'Urea, (2,5-dioxo-4-imidazolidinyl)-' synonym bmse000437 1 AVC/Dienestrolcream synonym bmse000437 1 N-(2,5-dioxoimidazolidin-4-yl)urea synonym bmse000437 1 (2,5-dioxo-4-imidazolidinyl)urea synonym bmse000437 1 'Allantoin [USAN:BAN]' synonym bmse000437 1 5-Ureido-2,4-imidazolidindion synonym bmse000437 1 'Cutemol emollient' synonym bmse000437 1 'Glyoxylic(acid) diureide' synonym bmse000437 1 Glyoxyldiureide synonym bmse000437 1 'Allantoin (JAN/USP)' synonym bmse000437 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/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) INCHI na na bmse000437 1 InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1 INCHI ALATIS 3.003 bmse000437 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 (2,5-dioxoimidazolidin-4-yl)urea PUBCHEM_IUPAC_NAME bmse000437 1 (2,5-diketoimidazolidin-4-yl)urea PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000437 1 (2,5-dioxoimidazolidin-4-yl)urea PUBCHEM_IUPAC_OPENEYE_NAME bmse000437 1 (2,5-dioxo-4-imidazolidinyl)urea PUBCHEM_IUPAC_CAS_NAME bmse000437 1 (2,5-dioxoimidazolidin-4-yl)urea PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000437 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1(C(=O)NC(=O)N1)NC(=O)N bmse000437 1 isomeric C1(C(=O)NC(=O)N1)NC(=O)N bmse000437 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 O9 O 4.8479 1.9814 1 bmse000437 1 O11 O 2.0000 -0.0877 2 bmse000437 1 O10 O 4.9849 -1.7350 3 bmse000437 1 N7 N 3.7601 -0.3665 4 bmse000437 1 N6 N 5.5202 -0.0877 5 bmse000437 1 N8 N 3.2601 1.1723 6 bmse000437 1 N5 N 6.6791 -1.3749 7 bmse000437 1 C1 C 4.5691 0.2213 8 bmse000437 1 C2 C 4.2601 1.1723 9 bmse000437 1 C4 C 2.9511 0.2213 10 bmse000437 1 C3 C 5.7281 -1.0659 11 bmse000437 1 H12 H 4.7021 -0.6183 12 bmse000437 1 H16 H 3.7601 -0.9865 13 bmse000437 1 H15 H 5.9809 0.3271 14 bmse000437 1 H17 H 2.8957 1.6739 15 bmse000437 1 H13 H 6.8080 -1.9814 16 bmse000437 1 H14 H 7.1399 -0.9600 17 bmse000437 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O9 O1 BMRB bmse000437 1 O11 O2 BMRB bmse000437 1 O10 O3 BMRB bmse000437 1 N7 N4 BMRB bmse000437 1 N6 N5 BMRB bmse000437 1 N8 N6 BMRB bmse000437 1 N5 N7 BMRB bmse000437 1 C1 C8 BMRB bmse000437 1 C2 C9 BMRB bmse000437 1 C4 C10 BMRB bmse000437 1 C3 C11 BMRB bmse000437 1 H12 H12 BMRB bmse000437 1 H16 H13 BMRB bmse000437 1 H15 H14 BMRB bmse000437 1 H17 H15 BMRB bmse000437 1 H13 H16 BMRB bmse000437 1 H14 H17 BMRB bmse000437 1 O9 O9 ALATIS bmse000437 1 O11 O11 ALATIS bmse000437 1 O10 O10 ALATIS bmse000437 1 N7 N7 ALATIS bmse000437 1 N6 N6 ALATIS bmse000437 1 N8 N8 ALATIS bmse000437 1 N5 N5 ALATIS bmse000437 1 C1 C1 ALATIS bmse000437 1 C2 C2 ALATIS bmse000437 1 C4 C4 ALATIS bmse000437 1 C3 C3 ALATIS bmse000437 1 H12 H12 ALATIS bmse000437 1 H16 H16 ALATIS bmse000437 1 H15 H15 ALATIS bmse000437 1 H17 H17 ALATIS bmse000437 1 H13 H13 ALATIS bmse000437 1 H14 H14 ALATIS bmse000437 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 DOUB O9 C2 bmse000437 1 2 covalent DOUB O11 C4 bmse000437 1 3 covalent DOUB O10 C3 bmse000437 1 4 covalent SING N7 C1 bmse000437 1 5 covalent SING N7 C4 bmse000437 1 6 covalent SING N7 H16 bmse000437 1 7 covalent SING N6 C1 bmse000437 1 8 covalent SING N6 C3 bmse000437 1 9 covalent SING N6 H15 bmse000437 1 10 covalent SING N8 C2 bmse000437 1 11 covalent SING N8 C4 bmse000437 1 12 covalent SING N8 H17 bmse000437 1 13 covalent SING N5 C3 bmse000437 1 14 covalent SING N5 H13 bmse000437 1 15 covalent SING N5 H14 bmse000437 1 16 covalent SING C1 C2 bmse000437 1 17 covalent SING C1 H12 bmse000437 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 85165226 sid Allantoin 'matching entry' bmse000437 1 no PubChem 204 cid Allantoin 'matching entry' bmse000437 1 no PubChem 7851535 sid Allantoin 'matching entry' bmse000437 1 no PubChem 7847189 sid Allantoin 'matching entry' bmse000437 1 no PubChem 10538907 sid Allantoin 'matching entry' bmse000437 1 no PubChem 24845863 sid Allantoin 'matching entry' bmse000437 1 no PubChem 10321113 sid Allantoin 'matching entry' bmse000437 1 no PubChem 7988686 sid Allantoin 'matching entry' bmse000437 1 no PubChem 24438581 sid Allantoin 'matching entry' bmse000437 1 no PubChem 150402 sid Allantoin 'matching entry' bmse000437 1 no PubChem 8143386 sid Allantoin 'matching entry' bmse000437 1 no PubChem 2121 sid Allantoin 'matching entry' bmse000437 1 no PubChem 11492531 sid Allantoin 'matching entry' bmse000437 1 no PubChem 4709 sid Allantoin 'matching entry' bmse000437 1 no 'CAS Registry' 58308-55-7 'registry number' Allantoin 'matching entry' bmse000437 1 no 'CAS Registry' 37305-69-4 'registry number' Allantoin 'matching entry' bmse000437 1 no 'CAS Registry' 97-59-6 'registry number' Allantoin 'matching entry' bmse000437 1 no 'CAS Registry' 5377-33-3 'registry number' Allantoin 'matching entry' bmse000437 1 no Sigma-Aldrich 05670_FLUKA ? Allantoin 'matching entry' bmse000437 1 no ChEBI CHEBI:15676 ? Allantoin 'matching entry' bmse000437 1 no BioCyc ALLANTOIN ? Allantoin 'matching entry' bmse000437 1 no ChemIDplus 000097596 ? Allantoin 'matching entry' bmse000437 1 no 'Caswell No.' 024 ? Allantoin 'matching entry' bmse000437 1 no ChemSpider 199 ? Allantoin 'matching entry' bmse000437 1 no EINECS 202-592-8 ? Allantoin 'matching entry' bmse000437 1 no CCRIS 1958 ? Allantoin 'matching entry' bmse000437 1 no 'EPA Pesticide Chemical Code' 085701 ? Allantoin 'matching entry' bmse000437 1 no 'CambridgeSoft Corporation' 359 ? Allantoin 'matching entry' bmse000437 1 no 'EPA DSSTox' 43 ? Allantoin 'matching entry' bmse000437 1 no PDSP Prestwick_11 ? Allantoin 'matching entry' bmse000437 1 no KEGG D00121 'compound ID' Allantoin 'matching entry' bmse000437 1 no 'Beilstein Handbook Reference' 5-25-15-00338 ? Allantoin 'matching entry' bmse000437 1 no 'NIST Chemistry WebBook' 2428934985 ? Allantoin 'matching entry' bmse000437 1 no PDB 3AL 'Chemical Component' Allantoin 'matching entry' bmse000437 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 bmse000437 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000437 _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 Allantoin 'natural abundance' 1 $Allantoin Solute Saturated mM sigma Allantoin bmse000437 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000437 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000437 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000437 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000437 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000437 _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 bmse000437 1 temperature 298 K bmse000437 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000437 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000437 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000437 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000437 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000437 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000437 2 Processing bmse000437 2 'Data analysis' bmse000437 2 'Peak picking' bmse000437 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000437 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000437 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000437 3 'Peak picking' bmse000437 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000437 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000437 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000437 4 'Peak picking' bmse000437 4 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 bmse000437 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000437 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000437 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000437 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000437 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000437 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000437 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000437 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000437 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000437 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000437 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000437 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000437 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000437 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000437 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000437 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000437 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000437 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000437 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000437 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000437 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000437 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000437 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 bmse000437 _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 bmse000437 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000437 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 bmse000437 _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 bmse000437 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000437 1 3 '1D 13C' 1 $sample_1 bmse000437 1 4 '1D DEPT90' 1 $sample_1 bmse000437 1 5 '1D DEPT135' 1 $sample_1 bmse000437 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000437 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000437 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000437 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 C1 C 13 65.942 1 C8 bmse000437 1 2 1 1 1 C2 C 13 178.950 4 C9 bmse000437 1 3 1 1 1 C4 C 13 162.548 4 C10 bmse000437 1 4 1 1 1 C3 C 13 162.132 4 C11 bmse000437 1 5 1 1 1 H12 H 1 5.375 1 H12 bmse000437 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 2 bmse000437 1 1 3 bmse000437 1 1 4 bmse000437 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 bmse000437 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000437 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 2 $software_2 bmse000437 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000437 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 1 integration bmse000437 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 5.375 s bmse000437 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.375 1 1 1 H12 bmse000437 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000437 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 7.737 Height bmse000437 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 5.375 bmse000437 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 bmse000437 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000437 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 2 $software_2 bmse000437 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000437 2 2 bmse000437 2 3 bmse000437 2 4 bmse000437 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 178.95 s bmse000437 2 2 1 162.548 s bmse000437 2 3 1 162.132 s bmse000437 2 4 1 65.942 s bmse000437 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 178.95 1 1 1 C2 bmse000437 2 1 1 178.95 1 1 1 C4 bmse000437 2 1 1 178.95 1 1 1 C3 bmse000437 2 2 1 162.548 1 1 1 C2 bmse000437 2 2 1 162.548 1 1 1 C4 bmse000437 2 2 1 162.548 1 1 1 C3 bmse000437 2 3 1 162.132 1 1 1 C2 bmse000437 2 3 1 162.132 1 1 1 C4 bmse000437 2 3 1 162.132 1 1 1 C3 bmse000437 2 4 1 65.942 1 1 1 C1 bmse000437 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000437 2 2 bmse000437 2 3 bmse000437 2 4 bmse000437 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 35.213 Height bmse000437 2 2 43.015 Height bmse000437 2 3 28.192 Height bmse000437 2 4 60.336 Height bmse000437 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 1 178.940 bmse000437 2 2 1 162.565 bmse000437 2 3 1 162.150 bmse000437 2 4 1 65.972 bmse000437 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 bmse000437 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000437 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000437 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000437 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 65.937 s bmse000437 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 65.937 1 1 1 C1 bmse000437 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 bmse000437 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000437 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000437 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000437 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 65.937 positive s bmse000437 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 65.937 1 1 1 C1 bmse000437 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 bmse000437 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000437 5 2 C 13 'Full C' 7541.47812971342 bmse000437 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 bmse000437 5 3 $software_3 bmse000437 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000437 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 5.398 bmse000437 5 1 2 65.903 bmse000437 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.398 1 1 1 H12 bmse000437 5 1 2 65.903 1 1 1 C1 bmse000437 5 stop_ save_