data_bmse000588 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000588 _Entry.Title gly_pro _Entry.Version_type update _Entry.Submission_date 2009-03-04 _Entry.Accession_date 2009-03-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-03-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000588 _Entry.BMRB_internal_directory_name gly_pro loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000588 2 Mark Anderson E. bmse000588 3 John Markley L. bmse000588 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 bmse000588 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000588 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 7 bmse000588 '1H chemical shifts' 9 bmse000588 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-03-04 2009-03-04 original BMRB 'Original spectra from MMC' bmse000588 2 2009-06-09 2009-03-04 update Author 'Fixing Assembly and Entity saveframe' bmse000588 3 2009-07-20 2009-03-04 update BMRB 'Updated the InChI string to match PubChem' bmse000588 4 2010-10-08 2009-03-04 update BMRB 'Removed empty loops for database compliance' bmse000588 5 2010-11-15 2009-03-04 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000588 6 2011-01-31 2009-03-04 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000588 7 2011-04-04 2009-03-04 update BMRB 'Added Provenance tag to chem_comp' bmse000588 8 2011-09-09 2009-03-04 update BMRB 'Brought up to date with latest Dictionary' bmse000588 9 2011-09-20 2009-03-04 update BMRB 'Standardized Experiment_file data paths' bmse000588 10 2011-10-14 2009-03-04 update BMRB 'Fixed erroneous data paths' bmse000588 11 2011-12-14 2009-03-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000588 12 2012-05-25 2009-03-04 update BMRB 'Updating transitions; fixed peak description' bmse000588 13 2012-06-05 2009-03-04 update BMRB 'removed existing assignments, existing spectral peaks' bmse000588 14 2012-06-05 2009-03-04 update BMRB 'Updating transitions; fixed peak description' bmse000588 15 2012-09-13 2009-03-04 update BMRB 'Added PubChem SID 85165363 to database loop' bmse000588 16 2012-10-17 2009-03-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000588 17 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000588 18 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000588 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000588 _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. bmse000588 1 2 T. Barrett T. ? bmse000588 1 3 D. Benson D. A. bmse000588 1 4 S. Bryant S. H. bmse000588 1 5 K. Canese K. ? bmse000588 1 6 V. Chetvenin V. ? bmse000588 1 7 D. Church D. M. bmse000588 1 8 M. DiCuccio M. ? bmse000588 1 9 R. Edgar R. ? bmse000588 1 10 S. Federhen S. ? bmse000588 1 11 L. Geer L. Y. bmse000588 1 12 W. Helmberg W. ? bmse000588 1 13 Y. Kapustin Y. ? bmse000588 1 14 D. Kenton D. L. bmse000588 1 15 O. Khovayko O. ? bmse000588 1 16 D. Lipman D. J. bmse000588 1 17 T. Madden T. L. bmse000588 1 18 D. Maglott D. R. bmse000588 1 19 J. Ostell J. ? bmse000588 1 20 K. Pruitt K. D. bmse000588 1 21 G. Schuler G. D. bmse000588 1 22 L. Schriml L. M. bmse000588 1 23 E. Sequeira E. ? bmse000588 1 24 S. Sherry S. T. bmse000588 1 25 K. Sirotkin K. ? bmse000588 1 26 A. Souvorov A. ? bmse000588 1 27 G. Starchenko G. ? bmse000588 1 28 T. Suzek T. O. bmse000588 1 29 R. Tatusov R. ? bmse000588 1 30 T. Tatusova T. A. bmse000588 1 31 L. Bagner L. ? bmse000588 1 32 E. Yaschenko E. ? bmse000588 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000588 _Assembly.ID 1 _Assembly.Name gly-pro _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 gly-pro 1 $gly-pro yes native no no bmse000588 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_gly-pro _Entity.Sf_category entity _Entity.Sf_framecode gly-pro _Entity.Entry_ID bmse000588 _Entity.ID 1 _Entity.Name gly-pro _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 bmse000588 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 bmse000588 _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 $gly-pro n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000588 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 bmse000588 _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 $gly-pro 'chemical synthesis' bmse000588 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 bmse000588 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name gly-pro _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000588 _Chem_comp.InChI_code InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H12 N2 O3' _Chem_comp.Formula_weight 172.18178 _Chem_comp.Formula_mono_iso_wt_nat 172.0847922619 _Chem_comp.Formula_mono_iso_wt_13C 179.1082761265 _Chem_comp.Formula_mono_iso_wt_15N 174.0788620483 _Chem_comp.Formula_mono_iso_wt_13C_15N 181.1023459129 _Chem_comp.Image_file_name bmse000588.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000588.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 gly-pro synonym bmse000588 1 N-Glycyl-L-proline synonym bmse000588 1 'Proline, 1-glycyl-, L- (8CI)' synonym bmse000588 1 'L-Proline, 1-glycyl-' synonym bmse000588 1 Gly-Pro synonym bmse000588 1 'L-Proline, 1-glycyl- (9CI)' synonym bmse000588 1 Glycylproline synonym bmse000588 1 Glycyl-L-proline synonym bmse000588 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/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12) INCHI na na bmse000588 1 InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1 INCHI ALATIS 3.003 bmse000588 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 '1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid' PUBCHEM_IUPAC_NAME bmse000588 1 1-glycylproline PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000588 1 '1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000588 1 '1-(2-amino-1-oxoethyl)-2-pyrrolidinecarboxylic acid' PUBCHEM_IUPAC_CAS_NAME bmse000588 1 '1-(2-azanylethanoyl)pyrrolidine-2-carboxylic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000588 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1CC(N(C1)C(=O)CN)C(=O)O bmse000588 1 isomeric C1CC(N(C1)C(=O)CN)C(=O)O bmse000588 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 O11 O 5.9062 1.5835 1 bmse000588 1 O10 O 4.2690 -0.8644 2 bmse000588 1 O12 O 5.3710 -0.0638 3 bmse000588 1 N9 N 3.4030 0.6356 4 bmse000588 1 N8 N 2.5369 -1.8644 5 bmse000588 1 C5 C 4.2120 1.2234 6 bmse000588 1 C2 C 3.9030 2.1744 7 bmse000588 1 C1 C 2.9030 2.1744 8 bmse000588 1 C3 C 2.5939 1.2234 9 bmse000588 1 C6 C 3.4030 -0.3644 10 bmse000588 1 C7 C 5.1630 0.9143 11 bmse000588 1 C4 C 2.5369 -0.8644 12 bmse000588 1 H21 H 4.3090 0.6110 13 bmse000588 1 H15 H 4.5094 2.3033 14 bmse000588 1 H16 H 3.8382 2.7910 15 bmse000588 1 H13 H 2.9678 2.7910 16 bmse000588 1 H14 H 2.2965 2.3033 17 bmse000588 1 H17 H 2.0276 1.4755 18 bmse000588 1 H18 H 2.2839 0.6864 19 bmse000588 1 H19 H 2.3249 -0.2818 20 bmse000588 1 H20 H 1.9264 -0.9721 21 bmse000588 1 H24 H 6.4958 1.3919 22 bmse000588 1 H22 H 2.0000 -2.1744 23 bmse000588 1 H23 H 3.0739 -2.1744 24 bmse000588 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000588 1 O10 O2 BMRB bmse000588 1 O12 O3 BMRB bmse000588 1 N9 N4 BMRB bmse000588 1 N8 N5 BMRB bmse000588 1 C5 C6 BMRB bmse000588 1 C2 C7 BMRB bmse000588 1 C1 C8 BMRB bmse000588 1 C3 C9 BMRB bmse000588 1 C6 C10 BMRB bmse000588 1 C7 C11 BMRB bmse000588 1 C4 C12 BMRB bmse000588 1 H21 H13 BMRB bmse000588 1 H15 H14 BMRB bmse000588 1 H16 H15 BMRB bmse000588 1 H13 H16 BMRB bmse000588 1 H14 H17 BMRB bmse000588 1 H17 H18 BMRB bmse000588 1 H18 H19 BMRB bmse000588 1 H19 H20 BMRB bmse000588 1 H20 H21 BMRB bmse000588 1 H24 H22 BMRB bmse000588 1 H22 H23 BMRB bmse000588 1 H23 H24 BMRB bmse000588 1 O11 O11 ALATIS bmse000588 1 O10 O10 ALATIS bmse000588 1 O12 O12 ALATIS bmse000588 1 N9 N9 ALATIS bmse000588 1 N8 N8 ALATIS bmse000588 1 C5 C5 ALATIS bmse000588 1 C2 C2 ALATIS bmse000588 1 C1 C1 ALATIS bmse000588 1 C3 C3 ALATIS bmse000588 1 C6 C6 ALATIS bmse000588 1 C7 C7 ALATIS bmse000588 1 C4 C4 ALATIS bmse000588 1 H21 H21 ALATIS bmse000588 1 H15 H15 ALATIS bmse000588 1 H16 H16 ALATIS bmse000588 1 H13 H13 ALATIS bmse000588 1 H14 H14 ALATIS bmse000588 1 H17 H17 ALATIS bmse000588 1 H18 H18 ALATIS bmse000588 1 H19 H19 ALATIS bmse000588 1 H20 H20 ALATIS bmse000588 1 H24 H24 ALATIS bmse000588 1 H22 H22 ALATIS bmse000588 1 H23 H23 ALATIS bmse000588 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 O11 C7 bmse000588 1 2 covalent SING O11 H24 bmse000588 1 3 covalent DOUB O10 C6 bmse000588 1 4 covalent DOUB O12 C7 bmse000588 1 5 covalent SING N9 C5 bmse000588 1 6 covalent SING N9 C3 bmse000588 1 7 covalent SING N9 C6 bmse000588 1 8 covalent SING N8 C4 bmse000588 1 9 covalent SING N8 H22 bmse000588 1 10 covalent SING N8 H23 bmse000588 1 11 covalent SING C5 C2 bmse000588 1 12 covalent SING C5 C7 bmse000588 1 13 covalent SING C5 H21 bmse000588 1 14 covalent SING C2 C1 bmse000588 1 15 covalent SING C2 H15 bmse000588 1 16 covalent SING C2 H16 bmse000588 1 17 covalent SING C1 C3 bmse000588 1 18 covalent SING C1 H13 bmse000588 1 19 covalent SING C1 H14 bmse000588 1 20 covalent SING C3 H17 bmse000588 1 21 covalent SING C3 H18 bmse000588 1 22 covalent SING C6 C4 bmse000588 1 23 covalent SING C4 H19 bmse000588 1 24 covalent SING C4 H20 bmse000588 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 85165363 sid gly-pro 'matching entry' bmse000588 1 no PubChem 79101 cid gly-pro 'matching entry' bmse000588 1 no PubChem 10533414 sid gly-pro 'matching entry' bmse000588 1 no PubChem 24895111 sid gly-pro 'matching entry' bmse000588 1 no PubChem 6093391 sid gly-pro 'matching entry' bmse000588 1 no PubChem 656119 sid gly-pro 'matching entry' bmse000588 1 no 'CAS Registry' 704-15-4 'registry number' gly-pro 'matching entry' bmse000588 1 no Sigma-Aldrich G3002_SIGMA ? gly-pro 'matching entry' bmse000588 1 no ChemIDplus 000704154 ? gly-pro 'matching entry' bmse000588 1 no EINECS 211-880-2 ? gly-pro 'matching entry' bmse000588 1 no ChemDB 6670753 ? gly-pro 'matching entry' bmse000588 1 no 'NIST Chemistry WebBook' 907609342 ? gly-pro 'matching entry' bmse000588 1 yes MMCD cq_10761 ? gly-pro 'matching entry' bmse000588 1 yes MDL MFCD00020840 ? gly-pro 'matching entry' bmse000588 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 bmse000588 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000588 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 gly-pro 'natural abundance' 1 $gly-pro Solute 100 mM sigma gly-pro n/a bmse000588 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000588 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000588 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000588 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000588 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 bmse000588 _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 bmse000588 1 temperature 298 K bmse000588 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000588 _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' bmse000588 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000588 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000588 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000588 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000588 2 Processing bmse000588 2 'Data analysis' bmse000588 2 'Peak picking' bmse000588 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000588 _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' bmse000588 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000588 3 'Peak picking' bmse000588 3 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 bmse000588 _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 bmse000588 _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 bmse000588 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000588 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000588 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000588 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000588 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000588 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000588 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000588 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' bmse000588 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000588 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000588 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000588 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000588 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000588 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000588 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000588 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000588 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000588 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000588 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000588 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000588 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000588 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000588 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000588 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 bmse000588 _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 bmse000588 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000588 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 bmse000588 _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 bmse000588 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000588 1 3 '1D 13C' 1 $sample_1 bmse000588 1 4 '1D DEPT90' 1 $sample_1 bmse000588 1 5 '1D DEPT135' 1 $sample_1 bmse000588 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000588 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000588 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000588 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 bmse000588 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 C5 C 13 64.671 1 C6 bmse000588 1 2 1 1 1 C2 C 13 34.282 1 C7 bmse000588 1 3 1 1 1 C1 C 13 26.938 1 C8 bmse000588 1 4 1 1 1 C3 C 13 49.973 1 C9 bmse000588 1 5 1 1 1 C6 C 13 168.516 1 C10 bmse000588 1 6 1 1 1 C7 C 13 182.233 1 C11 bmse000588 1 7 1 1 1 C4 C 13 43.117 1 C12 bmse000588 1 8 1 1 1 H21 H 1 4.275 1 H13 bmse000588 1 9 1 1 1 H15 H 1 2.318 4 H14 bmse000588 1 10 1 1 1 H16 H 1 2.235 4 H15 bmse000588 1 11 1 1 1 H13 H 1 2.127 4 H16 bmse000588 1 12 1 1 1 H14 H 1 1.954 4 H17 bmse000588 1 13 1 1 1 H17 H 1 3.574 1 H18 bmse000588 1 14 1 1 1 H18 H 1 3.574 1 H19 bmse000588 1 15 1 1 1 H19 H 1 3.937 1 H20 bmse000588 1 16 1 1 1 H20 H 1 3.883 1 H21 bmse000588 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 bmse000588 1 2 2 bmse000588 1 3 3 bmse000588 1 4 4 bmse000588 1 5 5 bmse000588 1 6 6 bmse000588 1 7 7 bmse000588 1 8 9 bmse000588 1 8 10 bmse000588 1 8 11 bmse000588 1 8 12 bmse000588 1 9 15 bmse000588 1 9 16 bmse000588 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 bmse000588 _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 bmse000588 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 bmse000588 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000588 1 2 bmse000588 1 3 bmse000588 1 4 bmse000588 1 5 bmse000588 1 6 bmse000588 1 7 bmse000588 1 8 bmse000588 1 9 bmse000588 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000588 1 2 1.6 ? integration bmse000588 1 3 0.6 ? integration bmse000588 1 4 3.2 ? integration bmse000588 1 5 0.5 ? integration bmse000588 1 6 0.9 ? integration bmse000588 1 7 0.5 ? integration bmse000588 1 8 3 0.5 integration bmse000588 1 9 0.5 ? integration bmse000588 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 4.275 m bmse000588 1 2 1 3.937 s bmse000588 1 3 1 3.883 d bmse000588 1 4 1 3.574 m bmse000588 1 5 1 2.318 m bmse000588 1 6 1 2.235 m bmse000588 1 7 1 2.127 m bmse000588 1 8 1 1.954 m bmse000588 1 9 1 1.847 m bmse000588 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 4.275 1 1 1 1 H21 bmse000588 1 2 1 3.937 1 1 1 1 H19 bmse000588 1 2 1 3.937 1 1 1 1 H20 bmse000588 1 3 1 3.883 1 1 1 1 H19 bmse000588 1 3 1 3.883 1 1 1 1 H20 bmse000588 1 4 1 3.574 1 1 1 1 H17 bmse000588 1 4 1 3.574 1 1 1 1 H18 bmse000588 1 5 1 2.318 1 1 1 1 H15 bmse000588 1 5 1 2.318 1 1 1 1 H16 bmse000588 1 5 1 2.318 1 1 1 1 H13 bmse000588 1 5 1 2.318 1 1 1 1 H14 bmse000588 1 6 1 2.235 1 1 1 1 H15 bmse000588 1 6 1 2.235 1 1 1 1 H16 bmse000588 1 6 1 2.235 1 1 1 1 H13 bmse000588 1 6 1 2.235 1 1 1 1 H14 bmse000588 1 7 1 2.127 1 1 1 1 H15 bmse000588 1 7 1 2.127 1 1 1 1 H16 bmse000588 1 7 1 2.127 1 1 1 1 H13 bmse000588 1 7 1 2.127 1 1 1 1 H14 bmse000588 1 8 1 1.954 1 1 1 1 H15 bmse000588 1 8 1 1.954 1 1 1 1 H16 bmse000588 1 8 1 1.954 1 1 1 1 H13 bmse000588 1 8 1 1.954 1 1 1 1 H14 bmse000588 1 9 1 1.847 1 1 1 1 H15 bmse000588 1 9 1 1.847 1 1 1 1 H16 bmse000588 1 9 1 1.847 1 1 1 1 H13 bmse000588 1 9 1 1.847 1 1 1 1 H14 bmse000588 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000588 1 2 bmse000588 1 3 bmse000588 1 4 bmse000588 1 5 bmse000588 1 6 bmse000588 1 7 bmse000588 1 8 bmse000588 1 9 bmse000588 1 10 bmse000588 1 11 bmse000588 1 12 bmse000588 1 13 bmse000588 1 14 bmse000588 1 15 bmse000588 1 16 bmse000588 1 17 bmse000588 1 18 bmse000588 1 19 bmse000588 1 20 bmse000588 1 21 bmse000588 1 22 bmse000588 1 23 bmse000588 1 24 bmse000588 1 25 bmse000588 1 26 bmse000588 1 27 bmse000588 1 28 bmse000588 1 29 bmse000588 1 30 bmse000588 1 31 bmse000588 1 32 bmse000588 1 33 bmse000588 1 34 bmse000588 1 35 bmse000588 1 36 bmse000588 1 37 bmse000588 1 38 bmse000588 1 39 bmse000588 1 40 bmse000588 1 41 bmse000588 1 42 bmse000588 1 43 bmse000588 1 44 bmse000588 1 45 bmse000588 1 46 bmse000588 1 47 bmse000588 1 48 bmse000588 1 49 bmse000588 1 50 bmse000588 1 51 bmse000588 1 52 bmse000588 1 53 bmse000588 1 54 bmse000588 1 55 bmse000588 1 56 bmse000588 1 57 bmse000588 1 58 bmse000588 1 59 bmse000588 1 60 bmse000588 1 61 bmse000588 1 62 bmse000588 1 63 bmse000588 1 64 bmse000588 1 65 bmse000588 1 66 bmse000588 1 67 bmse000588 1 68 bmse000588 1 69 bmse000588 1 70 bmse000588 1 71 bmse000588 1 72 bmse000588 1 73 bmse000588 1 74 bmse000588 1 75 bmse000588 1 76 bmse000588 1 77 bmse000588 1 78 bmse000588 1 79 bmse000588 1 80 bmse000588 1 81 bmse000588 1 82 bmse000588 1 83 bmse000588 1 84 bmse000588 1 85 bmse000588 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 1.17 Height bmse000588 1 2 1.25 Height bmse000588 1 3 1.26 Height bmse000588 1 4 1.11 Height bmse000588 1 5 1.04 Height bmse000588 1 6 1.08 Height bmse000588 1 7 1.06 Height bmse000588 1 8 1.02 Height bmse000588 1 9 15.00 Height bmse000588 1 10 2.00 Height bmse000588 1 11 2.46 Height bmse000588 1 12 2.12 Height bmse000588 1 13 1.93 Height bmse000588 1 14 1.08 Height bmse000588 1 15 1.04 Height bmse000588 1 16 1.06 Height bmse000588 1 17 1.63 Height bmse000588 1 18 1.52 Height bmse000588 1 19 2.90 Height bmse000588 1 20 2.90 Height bmse000588 1 21 1.19 Height bmse000588 1 22 3.12 Height bmse000588 1 23 1.53 Height bmse000588 1 24 1.67 Height bmse000588 1 25 1.50 Height bmse000588 1 26 0.26 Height bmse000588 1 27 0.38 Height bmse000588 1 28 0.42 Height bmse000588 1 29 0.44 Height bmse000588 1 30 0.49 Height bmse000588 1 31 0.49 Height bmse000588 1 32 0.52 Height bmse000588 1 33 0.77 Height bmse000588 1 34 0.57 Height bmse000588 1 35 0.57 Height bmse000588 1 36 0.46 Height bmse000588 1 37 0.54 Height bmse000588 1 38 0.58 Height bmse000588 1 39 0.53 Height bmse000588 1 40 0.44 Height bmse000588 1 41 0.32 Height bmse000588 1 42 0.84 Height bmse000588 1 43 0.76 Height bmse000588 1 44 0.77 Height bmse000588 1 45 1.24 Height bmse000588 1 46 1.16 Height bmse000588 1 47 0.89 Height bmse000588 1 48 1.05 Height bmse000588 1 49 0.63 Height bmse000588 1 50 0.34 Height bmse000588 1 51 0.62 Height bmse000588 1 52 0.73 Height bmse000588 1 53 0.74 Height bmse000588 1 54 0.63 Height bmse000588 1 55 0.56 Height bmse000588 1 56 0.60 Height bmse000588 1 57 0.55 Height bmse000588 1 58 0.34 Height bmse000588 1 59 0.59 Height bmse000588 1 60 0.68 Height bmse000588 1 61 2.49 Height bmse000588 1 62 3.91 Height bmse000588 1 63 4.31 Height bmse000588 1 64 3.43 Height bmse000588 1 65 1.25 Height bmse000588 1 66 1.52 Height bmse000588 1 67 1.66 Height bmse000588 1 68 1.32 Height bmse000588 1 69 1.46 Height bmse000588 1 70 0.93 Height bmse000588 1 71 1.02 Height bmse000588 1 72 0.65 Height bmse000588 1 73 0.51 Height bmse000588 1 74 0.39 Height bmse000588 1 75 0.53 Height bmse000588 1 76 0.57 Height bmse000588 1 77 0.58 Height bmse000588 1 78 0.65 Height bmse000588 1 79 0.47 Height bmse000588 1 80 0.53 Height bmse000588 1 81 0.53 Height bmse000588 1 82 0.35 Height bmse000588 1 83 0.28 Height bmse000588 1 84 0.22 Height bmse000588 1 85 0.27 Height bmse000588 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 4.3049 bmse000588 1 2 1 4.2959 bmse000588 1 3 1 4.2866 bmse000588 1 4 1 4.2789 bmse000588 1 5 1 4.2688 bmse000588 1 6 1 4.2626 bmse000588 1 7 1 4.2513 bmse000588 1 8 1 4.2452 bmse000588 1 9 1 3.9360 bmse000588 1 10 1 3.8997 bmse000588 1 11 1 3.8672 bmse000588 1 12 1 3.6417 bmse000588 1 13 1 3.6087 bmse000588 1 14 1 3.5986 bmse000588 1 15 1 3.5898 bmse000588 1 16 1 3.5823 bmse000588 1 17 1 3.5751 bmse000588 1 18 1 3.5679 bmse000588 1 19 1 3.5559 bmse000588 1 20 1 3.5413 bmse000588 1 21 1 3.5328 bmse000588 1 22 1 3.5253 bmse000588 1 23 1 3.5193 bmse000588 1 24 1 3.5115 bmse000588 1 25 1 3.5052 bmse000588 1 26 1 2.3574 bmse000588 1 27 1 2.3431 bmse000588 1 28 1 2.3396 bmse000588 1 29 1 2.3367 bmse000588 1 30 1 2.3316 bmse000588 1 31 1 2.3257 bmse000588 1 32 1 2.3223 bmse000588 1 33 1 2.3183 bmse000588 1 34 1 2.3143 bmse000588 1 35 1 2.3110 bmse000588 1 36 1 2.3049 bmse000588 1 37 1 2.3000 bmse000588 1 38 1 2.2969 bmse000588 1 39 1 2.2935 bmse000588 1 40 1 2.2794 bmse000588 1 41 1 2.2722 bmse000588 1 42 1 2.2596 bmse000588 1 43 1 2.2563 bmse000588 1 44 1 2.2501 bmse000588 1 45 1 2.2425 bmse000588 1 46 1 2.2341 bmse000588 1 47 1 2.2265 bmse000588 1 48 1 2.2174 bmse000588 1 49 1 2.2030 bmse000588 1 50 1 2.1512 bmse000588 1 51 1 2.1441 bmse000588 1 52 1 2.1376 bmse000588 1 53 1 2.1310 bmse000588 1 54 1 2.1245 bmse000588 1 55 1 2.1187 bmse000588 1 56 1 2.1120 bmse000588 1 57 1 2.1054 bmse000588 1 58 1 2.0983 bmse000588 1 59 1 2.0144 bmse000588 1 60 1 2.0109 bmse000588 1 61 1 2.0005 bmse000588 1 62 1 1.9866 bmse000588 1 63 1 1.9731 bmse000588 1 64 1 1.9624 bmse000588 1 65 1 1.9534 bmse000588 1 66 1 1.9476 bmse000588 1 67 1 1.9378 bmse000588 1 68 1 1.9274 bmse000588 1 69 1 1.9244 bmse000588 1 70 1 1.9175 bmse000588 1 71 1 1.9100 bmse000588 1 72 1 1.9025 bmse000588 1 73 1 1.8957 bmse000588 1 74 1 1.8867 bmse000588 1 75 1 1.8690 bmse000588 1 76 1 1.8552 bmse000588 1 77 1 1.8516 bmse000588 1 78 1 1.8480 bmse000588 1 79 1 1.8389 bmse000588 1 80 1 1.8345 bmse000588 1 81 1 1.8309 bmse000588 1 82 1 1.8230 bmse000588 1 83 1 1.8179 bmse000588 1 84 1 1.8133 bmse000588 1 85 1 1.8093 bmse000588 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 bmse000588 _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 bmse000588 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 bmse000588 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000588 2 2 bmse000588 2 3 bmse000588 2 4 bmse000588 2 5 bmse000588 2 6 bmse000588 2 7 bmse000588 2 8 bmse000588 2 9 bmse000588 2 10 bmse000588 2 11 bmse000588 2 12 bmse000588 2 13 bmse000588 2 14 bmse000588 2 15 bmse000588 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 1 182.233 bmse000588 2 2 1 182.140 bmse000588 2 3 1 181.378 bmse000588 2 4 1 168.516 bmse000588 2 5 1 167.855 bmse000588 2 6 1 64.671 bmse000588 2 7 1 64.326 bmse000588 2 8 1 49.973 bmse000588 2 9 1 49.370 bmse000588 2 10 1 43.117 bmse000588 2 11 1 42.865 bmse000588 2 12 1 34.282 bmse000588 2 13 1 32.270 bmse000588 2 14 1 26.938 bmse000588 2 15 1 24.995 bmse000588 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 1 182.233 1 1 1 1 C7 bmse000588 2 2 1 182.140 1 1 1 1 C7 bmse000588 2 3 1 181.378 1 1 1 1 C7 bmse000588 2 4 1 168.516 1 1 1 1 C6 bmse000588 2 5 1 167.855 1 1 1 1 C6 bmse000588 2 6 1 64.671 1 1 1 1 C5 bmse000588 2 7 1 64.326 1 1 1 1 C5 bmse000588 2 8 1 49.973 1 1 1 1 C3 bmse000588 2 9 1 49.370 1 1 1 1 C3 bmse000588 2 10 1 43.117 1 1 1 1 C4 bmse000588 2 11 1 42.865 1 1 1 1 C4 bmse000588 2 12 1 34.282 1 1 1 1 C2 bmse000588 2 13 1 32.270 1 1 1 1 C2 bmse000588 2 14 1 26.938 1 1 1 1 C1 bmse000588 2 15 1 24.995 1 1 1 1 C1 bmse000588 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000588 2 2 bmse000588 2 3 bmse000588 2 4 bmse000588 2 5 bmse000588 2 6 bmse000588 2 7 bmse000588 2 8 bmse000588 2 9 bmse000588 2 10 bmse000588 2 11 bmse000588 2 12 bmse000588 2 13 bmse000588 2 14 bmse000588 2 15 bmse000588 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 0.59 Height bmse000588 2 2 3.90 Height bmse000588 2 3 2.65 Height bmse000588 2 4 2.93 Height bmse000588 2 5 5.01 Height bmse000588 2 6 13.54 Height bmse000588 2 7 8.22 Height bmse000588 2 8 7.49 Height bmse000588 2 9 12.34 Height bmse000588 2 10 12.79 Height bmse000588 2 11 7.09 Height bmse000588 2 12 8.22 Height bmse000588 2 13 14.28 Height bmse000588 2 14 15.00 Height bmse000588 2 15 8.80 Height bmse000588 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 1 182.2326 bmse000588 2 2 1 182.1398 bmse000588 2 3 1 181.3783 bmse000588 2 4 1 168.5163 bmse000588 2 5 1 167.8552 bmse000588 2 6 1 64.6708 bmse000588 2 7 1 64.3259 bmse000588 2 8 1 49.9725 bmse000588 2 9 1 49.3704 bmse000588 2 10 1 43.1170 bmse000588 2 11 1 42.8654 bmse000588 2 12 1 34.2815 bmse000588 2 13 1 32.2697 bmse000588 2 14 1 26.9383 bmse000588 2 15 1 24.9948 bmse000588 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 bmse000588 _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 bmse000588 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 bmse000588 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000588 3 2 bmse000588 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 64.660 bmse000588 3 2 1 64.313 bmse000588 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 64.660 1 1 1 1 C5 bmse000588 3 2 1 64.313 1 1 1 1 C5 bmse000588 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 bmse000588 _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 bmse000588 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 bmse000588 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000588 4 2 bmse000588 4 3 bmse000588 4 4 bmse000588 4 5 bmse000588 4 6 bmse000588 4 7 bmse000588 4 8 bmse000588 4 9 bmse000588 4 10 bmse000588 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 64.648 positive bmse000588 4 2 1 64.310 positive bmse000588 4 3 1 49.911 negative bmse000588 4 4 1 49.358 negative bmse000588 4 5 1 43.055 negative bmse000588 4 6 1 42.833 negative bmse000588 4 7 1 34.225 negative bmse000588 4 8 1 32.261 negative bmse000588 4 9 1 26.925 negative bmse000588 4 10 1 24.950 negative bmse000588 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 64.648 1 1 1 1 C5 bmse000588 4 2 1 64.310 1 1 1 1 C5 bmse000588 4 3 1 49.911 1 1 1 1 C3 bmse000588 4 4 1 49.358 1 1 1 1 C3 bmse000588 4 5 1 43.055 1 1 1 1 C4 bmse000588 4 6 1 42.833 1 1 1 1 C4 bmse000588 4 7 1 34.225 1 1 1 1 C2 bmse000588 4 8 1 32.261 1 1 1 1 C2 bmse000588 4 9 1 26.925 1 1 1 1 C1 bmse000588 4 10 1 24.950 1 1 1 1 C1 bmse000588 4 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 bmse000588 _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' 6510.41666666667 bmse000588 5 2 C 13 'Full C' 28901.7341040462 bmse000588 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 bmse000588 5 3 $software_3 bmse000588 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000588 5 2 bmse000588 5 3 bmse000588 5 4 bmse000588 5 5 bmse000588 5 6 bmse000588 5 7 bmse000588 5 8 bmse000588 5 9 bmse000588 5 10 bmse000588 5 11 bmse000588 5 12 bmse000588 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 4.310 1JCH bmse000588 5 1 2 64.065 1JCH bmse000588 5 2 1 3.566 1JCH bmse000588 5 2 2 49.112 1JCH bmse000588 5 3 1 3.946 1JCH bmse000588 5 3 2 42.925 1JCH bmse000588 5 4 1 3.655 1JCH bmse000588 5 4 2 42.344 1JCH bmse000588 5 5 1 2.345 1JCH bmse000588 5 5 2 33.902 1JCH bmse000588 5 6 1 2.143 1JCH bmse000588 5 6 2 33.902 1JCH bmse000588 5 7 1 2.227 1JCH bmse000588 5 7 2 31.710 1JCH bmse000588 5 8 1 1.936 1JCH bmse000588 5 8 2 31.581 1JCH bmse000588 5 9 1 2.255 1JCH bmse000588 5 9 2 26.768 1JCH bmse000588 5 10 1 1.997 1JCH bmse000588 5 10 2 26.453 1JCH bmse000588 5 11 1 1.937 1JCH bmse000588 5 11 2 24.567 1JCH bmse000588 5 12 1 1.856 1JCH bmse000588 5 12 2 24.567 1JCH bmse000588 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 4.310 1 1 1 1 H21 bmse000588 5 1 2 64.065 1 1 1 1 C5 bmse000588 5 2 1 3.566 1 1 1 1 H17 bmse000588 5 2 1 3.566 1 1 1 1 H18 bmse000588 5 2 2 49.112 1 1 1 1 C3 bmse000588 5 3 1 3.946 1 1 1 1 H19 bmse000588 5 3 1 3.946 1 1 1 1 H20 bmse000588 5 3 2 42.925 1 1 1 1 C4 bmse000588 5 4 1 3.655 1 1 1 1 H19 bmse000588 5 4 1 3.655 1 1 1 1 H20 bmse000588 5 4 2 42.344 1 1 1 1 C4 bmse000588 5 5 1 2.345 1 1 1 1 H15 bmse000588 5 5 1 2.345 1 1 1 1 H16 bmse000588 5 5 2 33.902 1 1 1 1 C2 bmse000588 5 6 1 2.143 1 1 1 1 H15 bmse000588 5 6 1 2.143 1 1 1 1 H16 bmse000588 5 6 2 33.902 1 1 1 1 C2 bmse000588 5 7 1 2.227 1 1 1 1 H15 bmse000588 5 7 1 2.227 1 1 1 1 H16 bmse000588 5 7 2 31.710 1 1 1 1 C2 bmse000588 5 8 1 1.936 1 1 1 1 H15 bmse000588 5 8 1 1.936 1 1 1 1 H16 bmse000588 5 8 2 31.581 1 1 1 1 C2 bmse000588 5 9 1 2.255 1 1 1 1 H13 bmse000588 5 9 1 2.255 1 1 1 1 H14 bmse000588 5 9 2 26.768 1 1 1 1 C1 bmse000588 5 10 1 1.997 1 1 1 1 H13 bmse000588 5 10 1 1.997 1 1 1 1 H14 bmse000588 5 10 2 26.453 1 1 1 1 C1 bmse000588 5 11 1 1.937 1 1 1 1 H13 bmse000588 5 11 1 1.937 1 1 1 1 H14 bmse000588 5 11 2 24.567 1 1 1 1 C1 bmse000588 5 12 1 1.856 1 1 1 1 H13 bmse000588 5 12 1 1.856 1 1 1 1 H14 bmse000588 5 12 2 24.567 1 1 1 1 C1 bmse000588 5 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 bmse000588 _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 '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' 6009.61538461538 bmse000588 6 2 C 13 'Full C' 27662.5172890733 bmse000588 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 bmse000588 6 3 $software_3 bmse000588 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000588 6 2 bmse000588 6 3 bmse000588 6 4 bmse000588 6 5 bmse000588 6 6 bmse000588 6 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 4.290 LR bmse000588 6 1 2 181.850 LR bmse000588 6 2 1 1.940 LR bmse000588 6 2 2 181.780 LR bmse000588 6 3 1 3.930 LR bmse000588 6 3 2 167.700 LR bmse000588 6 4 1 3.880 LR bmse000588 6 4 2 168.030 LR bmse000588 6 5 1 3.640 LR bmse000588 6 5 2 168.180 LR bmse000588 6 6 1 3.600 LR bmse000588 6 6 2 168.200 LR bmse000588 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 4.290 1 1 1 1 H21 bmse000588 6 1 2 181.850 1 1 1 1 C7 bmse000588 6 2 1 1.940 1 1 1 1 H15 bmse000588 6 2 1 1.940 1 1 1 1 H16 bmse000588 6 2 2 181.780 1 1 1 1 C7 bmse000588 6 3 1 3.930 1 1 1 1 H19 bmse000588 6 3 1 3.930 1 1 1 1 H20 bmse000588 6 3 2 167.700 1 1 1 1 C6 bmse000588 6 4 1 3.880 1 1 1 1 H19 bmse000588 6 4 1 3.880 1 1 1 1 H20 bmse000588 6 4 2 168.030 1 1 1 1 C6 bmse000588 6 5 1 3.640 1 1 1 1 H17 bmse000588 6 5 1 3.640 1 1 1 1 H18 bmse000588 6 5 2 168.180 1 1 1 1 C6 bmse000588 6 6 1 3.600 1 1 1 1 H17 bmse000588 6 6 1 3.600 1 1 1 1 H18 bmse000588 6 6 2 168.200 1 1 1 1 C6 bmse000588 6 stop_ save_