data_bmse000171 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000171 _Entry.Title 1_amino_1_phenylmethyl_phosphonic_acid _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-19 _Entry.Original_release_date 2006-02-23 _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/BMSE000171 _Entry.BMRB_internal_directory_name 1_amino_1_phenylmethyl_phosphonic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000171 2 Ian Lewis ? bmse000171 3 Mark Anderson E. bmse000171 4 John Markley L. bmse000171 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 bmse000171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 bmse000171 '1H chemical shifts' 12 bmse000171 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000171 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000171 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000171 4 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000171 5 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000171 6 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000171 7 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000171 8 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000171 9 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000171 10 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000171 11 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000171 12 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000171 13 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000171 14 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000171 15 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000171 16 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from (1-amino-1-phenylmethyl)phosphonic acid for database consistency' bmse000171 17 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000171 18 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164994 to database loop' bmse000171 19 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000171 20 2012-10-19 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000171 21 2012-10-19 2006-02-23 update BMRB 'Updating or adding transitions and assignments' bmse000171 22 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000171 23 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000171 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000171 _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. bmse000171 1 2 T. Barrett T. ? bmse000171 1 3 D. Benson D. A. bmse000171 1 4 S. Bryant S. H. bmse000171 1 5 K. Canese K. ? bmse000171 1 6 V. Chetvenin V. ? bmse000171 1 7 D. Church D. M. bmse000171 1 8 M. DiCuccio M. ? bmse000171 1 9 R. Edgar R. ? bmse000171 1 10 S. Federhen S. ? bmse000171 1 11 L. Geer L. Y. bmse000171 1 12 W. Helmberg W. ? bmse000171 1 13 Y. Kapustin Y. ? bmse000171 1 14 D. Kenton D. L. bmse000171 1 15 O. Khovayko O. ? bmse000171 1 16 D. Lipman D. J. bmse000171 1 17 T. Madden T. L. bmse000171 1 18 D. Maglott D. R. bmse000171 1 19 J. Ostell J. ? bmse000171 1 20 K. Pruitt K. D. bmse000171 1 21 G. Schuler G. D. bmse000171 1 22 L. Schriml L. M. bmse000171 1 23 E. Sequeira E. ? bmse000171 1 24 S. Sherry S. T. bmse000171 1 25 K. Sirotkin K. ? bmse000171 1 26 A. Souvorov A. ? bmse000171 1 27 G. Starchenko G. ? bmse000171 1 28 T. Suzek T. O. bmse000171 1 29 R. Tatusov R. ? bmse000171 1 30 T. Tatusova T. A. bmse000171 1 31 L. Bagner L. ? bmse000171 1 32 E. Yaschenko E. ? bmse000171 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000171 _Assembly.ID 1 _Assembly.Name '(1-Amino-1-phenylmethyl)phosphonic acid' _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 1_amino_1_phenylmethyl_phosphonic_acid 1 $1_amino_1_phenylmethyl_phosphonic_acid yes native no no bmse000171 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_1_amino_1_phenylmethyl_phosphonic_acid _Entity.Sf_category entity _Entity.Sf_framecode 1_amino_1_phenylmethyl_phosphonic_acid _Entity.Entry_ID bmse000171 _Entity.ID 1 _Entity.Name '(1-amino-1-phenylmethyl)phosphonic acid' _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 bmse000171 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 bmse000171 _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 $1_amino_1_phenylmethyl_phosphonic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000171 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 bmse000171 _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 $1_amino_1_phenylmethyl_phosphonic_acid 'chemical synthesis' bmse000171 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 bmse000171 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '(1-Amino-1-phenylmethyl)phosphonic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/t7-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C7 H10 N O3 P' _Chem_comp.Formula_weight 187.1329610000 _Chem_comp.Formula_mono_iso_wt_nat 187.039829703 _Chem_comp.Formula_mono_iso_wt_13C 194.063313567 _Chem_comp.Formula_mono_iso_wt_15N 188.036864596 _Chem_comp.Formula_mono_iso_wt_13C_15N 195.0603484603 _Chem_comp.Image_file_name bmse000171.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000171.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 '(Aminophenylmethyl)phosphonic acid' synonym bmse000171 1 'Phosphonic acid, (alpha-aminobenzyl)- (6CI,8CI)' synonym bmse000171 1 '(alpha-Aminobenzyl)phosphonic acid' synonym bmse000171 1 'Phosphonic acid, (aminophenylmethyl)-' synonym bmse000171 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/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11) INCHI na na bmse000171 1 InChI=1S/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/t7-/m1/s1 INCHI ALATIS 3.003 bmse000171 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 '(amino-phenyl-methyl)phosphonic acid' IUPAC bmse000171 1 '(amino-phenyl-methyl)phosphonic acid' IUPAC_TRADITIONAL bmse000171 1 '(amino-phenyl-methyl)phosphonic acid' IUPAC_CAS bmse000171 1 '(amino-phenyl-methyl)phosphonic acid' IUPAC_OPENEYE bmse000171 1 '(amino-phenyl-methyl)phosphonic acid' IUPAC_SYSTEMATIC bmse000171 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CC=C(C=C1)C(N)P(=O)(O)O bmse000171 1 canonical C1=CC=C(C=C1)C(N)P(=O)(O)O bmse000171 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 H13 H 3.4030 -3.0715 1 bmse000171 1 H14 H 4.8059 -2.2615 2 bmse000171 1 H15 H 2.0000 -2.2615 3 bmse000171 1 H16 H 4.8059 -0.6415 4 bmse000171 1 H17 H 2.0000 -0.6415 5 bmse000171 1 H18 H 2.7101 0.1485 6 bmse000171 1 H19 H 2.0000 0.7385 7 bmse000171 1 H20 H 2.5369 1.6685 8 bmse000171 1 H21 H 5.1350 2.1685 9 bmse000171 1 H22 H 4.0790 2.4515 10 bmse000171 1 C1 C 3.4030 -2.4515 11 bmse000171 1 C2 C 4.2690 -1.9515 12 bmse000171 1 C3 C 2.5369 -1.9515 13 bmse000171 1 C4 C 4.2690 -0.9515 14 bmse000171 1 C5 C 2.5369 -0.9515 15 bmse000171 1 C6 C 3.4030 -0.4515 16 bmse000171 1 C7 C 3.4030 0.5485 17 bmse000171 1 N8 N 2.5369 1.0485 18 bmse000171 1 O9 O 4.7690 0.1825 19 bmse000171 1 O10 O 5.1350 1.5485 20 bmse000171 1 O11 O 3.7690 1.9145 21 bmse000171 1 P12 P 4.2690 1.0485 22 bmse000171 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H13 H1 BMRB bmse000171 1 H14 H2 BMRB bmse000171 1 H15 H3 BMRB bmse000171 1 H16 H4 BMRB bmse000171 1 H17 H5 BMRB bmse000171 1 H18 H6 BMRB bmse000171 1 H19 H7 BMRB bmse000171 1 H20 H8 BMRB bmse000171 1 H21 H9 BMRB bmse000171 1 H22 H10 BMRB bmse000171 1 C1 C11 BMRB bmse000171 1 C2 C12 BMRB bmse000171 1 C3 C13 BMRB bmse000171 1 C4 C14 BMRB bmse000171 1 C5 C15 BMRB bmse000171 1 C6 C16 BMRB bmse000171 1 C7 C17 BMRB bmse000171 1 N8 N18 BMRB bmse000171 1 O9 O19 BMRB bmse000171 1 O10 O20 BMRB bmse000171 1 O11 O21 BMRB bmse000171 1 P12 P22 BMRB bmse000171 1 H13 H13 ALATIS bmse000171 1 H14 H14 ALATIS bmse000171 1 H15 H15 ALATIS bmse000171 1 H16 H16 ALATIS bmse000171 1 H17 H17 ALATIS bmse000171 1 H18 H18 ALATIS bmse000171 1 H19 H19 ALATIS bmse000171 1 H20 H20 ALATIS bmse000171 1 H21 H21 ALATIS bmse000171 1 H22 H22 ALATIS bmse000171 1 C1 C1 ALATIS bmse000171 1 C2 C2 ALATIS bmse000171 1 C3 C3 ALATIS bmse000171 1 C4 C4 ALATIS bmse000171 1 C5 C5 ALATIS bmse000171 1 C6 C6 ALATIS bmse000171 1 C7 C7 ALATIS bmse000171 1 N8 N8 ALATIS bmse000171 1 O9 O9 ALATIS bmse000171 1 O10 O10 ALATIS bmse000171 1 O11 O11 ALATIS bmse000171 1 P12 P12 ALATIS bmse000171 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 H13 C1 bmse000171 1 2 covalent SING H14 C2 bmse000171 1 3 covalent SING H15 C3 bmse000171 1 4 covalent SING H16 C4 bmse000171 1 5 covalent SING H17 C5 bmse000171 1 6 covalent SING H18 C7 bmse000171 1 7 covalent SING H19 N8 bmse000171 1 8 covalent SING H20 N8 bmse000171 1 9 covalent SING H21 O10 bmse000171 1 10 covalent SING H22 O11 bmse000171 1 11 covalent DOUB C1 C2 bmse000171 1 12 covalent SING C1 C3 bmse000171 1 13 covalent SING C2 C4 bmse000171 1 14 covalent DOUB C3 C5 bmse000171 1 15 covalent DOUB C4 C6 bmse000171 1 16 covalent SING C5 C6 bmse000171 1 17 covalent SING C6 C7 bmse000171 1 18 covalent SING C7 N8 bmse000171 1 19 covalent SING C7 P12 bmse000171 1 20 covalent DOUB O9 P12 bmse000171 1 21 covalent SING O10 P12 bmse000171 1 22 covalent SING O11 P12 bmse000171 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 85164994 sid '(1-Amino-1-phenylmethyl)phosphonic acid' 'matching entry' bmse000171 1 no PubChem 675736 sid '(1-Amino-1-phenylmethyl)phosphonic acid' 'matching entry' bmse000171 1 no PubChem 98449 cid '(1-Amino-1-phenylmethyl)phosphonic acid' 'matching entry' bmse000171 1 no 'CAS Registry' 18108-22-0 'registry number' '(1-Amino-1-phenylmethyl)phosphonic acid' 'matching entry' bmse000171 1 no 'Beilstein Handbook Reference' 4-07-00-00555 ? '(1-Amino-1-phenylmethyl)phosphonic acid' 'matching entry' bmse000171 1 no NSC 133874 ? '(1-Amino-1-phenylmethyl)phosphonic acid' 'matching entry' bmse000171 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 bmse000171 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000171 _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 '(Aminophenylmethyl)phosphonic acid' 'natural abundance' 1 $1_amino_1_phenylmethyl_phosphonic_acid Solute 100 mM Acros '(1-amino-1-phenylmethyl)phosphonic acid' 344910010 bmse000171 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000171 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000171 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000171 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000171 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 bmse000171 _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 bmse000171 1 temperature 298 K bmse000171 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000171 _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' bmse000171 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000171 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000171 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000171 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000171 2 Processing bmse000171 2 'Data analysis' bmse000171 2 'Peak picking' bmse000171 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000171 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000171 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000171 3 Processing bmse000171 3 'Data analysis' bmse000171 3 'Peak picking' bmse000171 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000171 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000171 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000171 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000171 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000171 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000171 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000171 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000171 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' bmse000171 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000171 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000171 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000171 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000171 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000171 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000171 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000171 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000171 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000171 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000171 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000171 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000171 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000171 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000171 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000171 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000171 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 bmse000171 _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 bmse000171 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000171 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 bmse000171 _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 bmse000171 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000171 1 3 '1D 13C' 1 $sample_1 bmse000171 1 4 '1D DEPT90' 1 $sample_1 bmse000171 1 5 '1D DEPT135' 1 $sample_1 bmse000171 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000171 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_3 bmse000171 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 H13 H 1 7.440 4 H1 bmse000171 1 2 1 1 1 H13 H 1 7.396 4 H1 bmse000171 1 3 1 1 1 H14 H 1 7.440 4 H2 bmse000171 1 4 1 1 1 H14 H 1 7.396 4 H2 bmse000171 1 5 1 1 1 H15 H 1 7.440 4 H3 bmse000171 1 6 1 1 1 H15 H 1 7.396 4 H3 bmse000171 1 7 1 1 1 H16 H 1 7.440 4 H4 bmse000171 1 8 1 1 1 H16 H 1 7.396 4 H4 bmse000171 1 9 1 1 1 H17 H 1 7.440 4 H5 bmse000171 1 10 1 1 1 H17 H 1 7.396 4 H5 bmse000171 1 11 1 1 1 H18 H 1 4.239 1 H6 bmse000171 1 12 1 1 1 H18 H 1 4.202 1 H6 bmse000171 1 13 1 1 1 C1 C 13 131.377 4 C11 bmse000171 1 14 1 1 1 C1 C 13 131.362 4 C11 bmse000171 1 15 1 1 1 C1 C 13 130.701 4 C11 bmse000171 1 16 1 1 1 C1 C 13 130.682 4 C11 bmse000171 1 17 1 1 1 C1 C 13 130.367 4 C11 bmse000171 1 18 1 1 1 C1 C 13 130.322 4 C11 bmse000171 1 19 1 1 1 C2 C 13 131.377 4 C12 bmse000171 1 20 1 1 1 C2 C 13 131.362 4 C12 bmse000171 1 21 1 1 1 C2 C 13 130.701 4 C12 bmse000171 1 22 1 1 1 C2 C 13 130.682 4 C12 bmse000171 1 23 1 1 1 C2 C 13 130.367 4 C12 bmse000171 1 24 1 1 1 C2 C 13 130.322 4 C12 bmse000171 1 25 1 1 1 C3 C 13 131.377 4 C13 bmse000171 1 26 1 1 1 C3 C 13 131.362 4 C13 bmse000171 1 27 1 1 1 C3 C 13 130.701 4 C13 bmse000171 1 28 1 1 1 C3 C 13 130.682 4 C13 bmse000171 1 29 1 1 1 C3 C 13 130.367 4 C13 bmse000171 1 30 1 1 1 C3 C 13 130.322 4 C13 bmse000171 1 31 1 1 1 C4 C 13 131.377 4 C14 bmse000171 1 32 1 1 1 C4 C 13 131.362 4 C14 bmse000171 1 33 1 1 1 C4 C 13 130.701 4 C14 bmse000171 1 34 1 1 1 C4 C 13 130.682 4 C14 bmse000171 1 35 1 1 1 C4 C 13 130.367 4 C14 bmse000171 1 36 1 1 1 C4 C 13 130.322 4 C14 bmse000171 1 37 1 1 1 C5 C 13 131.377 4 C15 bmse000171 1 38 1 1 1 C5 C 13 131.362 4 C15 bmse000171 1 39 1 1 1 C5 C 13 130.701 4 C15 bmse000171 1 40 1 1 1 C5 C 13 130.682 4 C15 bmse000171 1 41 1 1 1 C5 C 13 130.367 4 C15 bmse000171 1 42 1 1 1 C5 C 13 130.322 4 C15 bmse000171 1 43 1 1 1 C6 C 13 137.909 1 C16 bmse000171 1 44 1 1 1 C6 C 13 137.867 1 C16 bmse000171 1 45 1 1 1 C7 C 13 58.324 1 C17 bmse000171 1 46 1 1 1 C7 C 13 57.060 1 C17 bmse000171 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 bmse000171 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000171 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 bmse000171 1 3 $software_3 bmse000171 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000171 1 2 bmse000171 1 3 bmse000171 1 4 bmse000171 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 7 0.5 integration bmse000171 1 2 3 0.5 integration bmse000171 1 3 1 0.5 integration bmse000171 1 4 1 0.5 integration bmse000171 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 7.440 m bmse000171 1 2 1 7.396 m bmse000171 1 3 1 4.239 s bmse000171 1 4 1 4.202 s bmse000171 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 7.440 1 1 1 1 H13 bmse000171 1 1 1 7.440 1 1 1 1 H14 bmse000171 1 1 1 7.440 1 1 1 1 H15 bmse000171 1 1 1 7.440 1 1 1 1 H16 bmse000171 1 1 1 7.440 1 1 1 1 H17 bmse000171 1 2 1 7.396 1 1 1 1 H13 bmse000171 1 2 1 7.396 1 1 1 1 H14 bmse000171 1 2 1 7.396 1 1 1 1 H15 bmse000171 1 2 1 7.396 1 1 1 1 H16 bmse000171 1 2 1 7.396 1 1 1 1 H17 bmse000171 1 3 1 4.239 1 1 1 1 H18 bmse000171 1 4 1 4.202 1 1 1 1 H18 bmse000171 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 bmse000171 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000171 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 bmse000171 2 3 $software_3 bmse000171 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000171 2 2 bmse000171 2 3 bmse000171 2 4 bmse000171 2 5 bmse000171 2 6 bmse000171 2 7 bmse000171 2 8 bmse000171 2 9 bmse000171 2 10 bmse000171 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 1 137.909 bmse000171 2 2 1 137.867 bmse000171 2 3 1 131.377 bmse000171 2 4 1 131.362 bmse000171 2 5 1 130.701 bmse000171 2 6 1 130.682 bmse000171 2 7 1 130.367 bmse000171 2 8 1 130.322 bmse000171 2 9 1 58.324 bmse000171 2 10 1 57.060 bmse000171 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 1 137.909 1 1 1 1 C6 bmse000171 2 2 1 137.867 1 1 1 1 C6 bmse000171 2 3 1 131.377 1 1 1 1 C1 bmse000171 2 3 1 131.377 1 1 1 1 C2 bmse000171 2 3 1 131.377 1 1 1 1 C3 bmse000171 2 3 1 131.377 1 1 1 1 C4 bmse000171 2 3 1 131.377 1 1 1 1 C5 bmse000171 2 4 1 131.362 1 1 1 1 C1 bmse000171 2 4 1 131.362 1 1 1 1 C2 bmse000171 2 4 1 131.362 1 1 1 1 C3 bmse000171 2 4 1 131.362 1 1 1 1 C4 bmse000171 2 4 1 131.362 1 1 1 1 C5 bmse000171 2 5 1 130.701 1 1 1 1 C1 bmse000171 2 5 1 130.701 1 1 1 1 C2 bmse000171 2 5 1 130.701 1 1 1 1 C3 bmse000171 2 5 1 130.701 1 1 1 1 C4 bmse000171 2 5 1 130.701 1 1 1 1 C5 bmse000171 2 6 1 130.682 1 1 1 1 C1 bmse000171 2 6 1 130.682 1 1 1 1 C2 bmse000171 2 6 1 130.682 1 1 1 1 C3 bmse000171 2 6 1 130.682 1 1 1 1 C4 bmse000171 2 6 1 130.682 1 1 1 1 C5 bmse000171 2 7 1 130.367 1 1 1 1 C1 bmse000171 2 7 1 130.367 1 1 1 1 C2 bmse000171 2 7 1 130.367 1 1 1 1 C3 bmse000171 2 7 1 130.367 1 1 1 1 C4 bmse000171 2 7 1 130.367 1 1 1 1 C5 bmse000171 2 8 1 130.322 1 1 1 1 C1 bmse000171 2 8 1 130.322 1 1 1 1 C2 bmse000171 2 8 1 130.322 1 1 1 1 C3 bmse000171 2 8 1 130.322 1 1 1 1 C4 bmse000171 2 8 1 130.322 1 1 1 1 C5 bmse000171 2 9 1 58.324 1 1 1 1 C7 bmse000171 2 10 1 57.060 1 1 1 1 C7 bmse000171 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 bmse000171 _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' 17123.2876712329 bmse000171 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 bmse000171 3 3 $software_3 bmse000171 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000171 3 2 bmse000171 3 3 bmse000171 3 4 bmse000171 3 5 bmse000171 3 6 bmse000171 3 7 bmse000171 3 8 bmse000171 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 1 131.377 bmse000171 3 2 1 131.362 bmse000171 3 3 1 130.701 bmse000171 3 4 1 130.682 bmse000171 3 5 1 130.367 bmse000171 3 6 1 130.322 bmse000171 3 7 1 58.324 bmse000171 3 8 1 57.060 bmse000171 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 1 131.377 1 1 1 1 C1 bmse000171 3 1 1 131.377 1 1 1 1 C2 bmse000171 3 1 1 131.377 1 1 1 1 C3 bmse000171 3 1 1 131.377 1 1 1 1 C4 bmse000171 3 1 1 131.377 1 1 1 1 C5 bmse000171 3 2 1 131.362 1 1 1 1 C1 bmse000171 3 2 1 131.362 1 1 1 1 C2 bmse000171 3 2 1 131.362 1 1 1 1 C3 bmse000171 3 2 1 131.362 1 1 1 1 C4 bmse000171 3 2 1 131.362 1 1 1 1 C5 bmse000171 3 3 1 130.701 1 1 1 1 C1 bmse000171 3 3 1 130.701 1 1 1 1 C2 bmse000171 3 3 1 130.701 1 1 1 1 C3 bmse000171 3 3 1 130.701 1 1 1 1 C4 bmse000171 3 3 1 130.701 1 1 1 1 C5 bmse000171 3 4 1 130.682 1 1 1 1 C1 bmse000171 3 4 1 130.682 1 1 1 1 C2 bmse000171 3 4 1 130.682 1 1 1 1 C3 bmse000171 3 4 1 130.682 1 1 1 1 C4 bmse000171 3 4 1 130.682 1 1 1 1 C5 bmse000171 3 5 1 130.367 1 1 1 1 C1 bmse000171 3 5 1 130.367 1 1 1 1 C2 bmse000171 3 5 1 130.367 1 1 1 1 C3 bmse000171 3 5 1 130.367 1 1 1 1 C4 bmse000171 3 5 1 130.367 1 1 1 1 C5 bmse000171 3 6 1 130.322 1 1 1 1 C1 bmse000171 3 6 1 130.322 1 1 1 1 C2 bmse000171 3 6 1 130.322 1 1 1 1 C3 bmse000171 3 6 1 130.322 1 1 1 1 C4 bmse000171 3 6 1 130.322 1 1 1 1 C5 bmse000171 3 7 1 58.324 1 1 1 1 C7 bmse000171 3 8 1 57.060 1 1 1 1 C7 bmse000171 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 bmse000171 _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' 17123.2876712329 bmse000171 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 bmse000171 4 3 $software_3 bmse000171 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000171 4 2 bmse000171 4 3 bmse000171 4 4 bmse000171 4 5 bmse000171 4 6 bmse000171 4 7 bmse000171 4 8 bmse000171 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 1 131.378 bmse000171 4 2 1 131.362 bmse000171 4 3 1 130.701 bmse000171 4 4 1 130.682 bmse000171 4 5 1 130.367 bmse000171 4 6 1 130.322 bmse000171 4 7 1 58.324 bmse000171 4 8 1 57.060 bmse000171 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 1 131.378 1 1 1 1 C1 bmse000171 4 1 1 131.378 1 1 1 1 C2 bmse000171 4 1 1 131.378 1 1 1 1 C3 bmse000171 4 1 1 131.378 1 1 1 1 C4 bmse000171 4 1 1 131.378 1 1 1 1 C5 bmse000171 4 2 1 131.362 1 1 1 1 C1 bmse000171 4 2 1 131.362 1 1 1 1 C2 bmse000171 4 2 1 131.362 1 1 1 1 C3 bmse000171 4 2 1 131.362 1 1 1 1 C4 bmse000171 4 2 1 131.362 1 1 1 1 C5 bmse000171 4 3 1 130.701 1 1 1 1 C1 bmse000171 4 3 1 130.701 1 1 1 1 C2 bmse000171 4 3 1 130.701 1 1 1 1 C3 bmse000171 4 3 1 130.701 1 1 1 1 C4 bmse000171 4 3 1 130.701 1 1 1 1 C5 bmse000171 4 4 1 130.682 1 1 1 1 C1 bmse000171 4 4 1 130.682 1 1 1 1 C2 bmse000171 4 4 1 130.682 1 1 1 1 C3 bmse000171 4 4 1 130.682 1 1 1 1 C4 bmse000171 4 4 1 130.682 1 1 1 1 C5 bmse000171 4 5 1 130.367 1 1 1 1 C1 bmse000171 4 5 1 130.367 1 1 1 1 C2 bmse000171 4 5 1 130.367 1 1 1 1 C3 bmse000171 4 5 1 130.367 1 1 1 1 C4 bmse000171 4 5 1 130.367 1 1 1 1 C5 bmse000171 4 6 1 130.322 1 1 1 1 C1 bmse000171 4 6 1 130.322 1 1 1 1 C2 bmse000171 4 6 1 130.322 1 1 1 1 C3 bmse000171 4 6 1 130.322 1 1 1 1 C4 bmse000171 4 6 1 130.322 1 1 1 1 C5 bmse000171 4 7 1 58.324 1 1 1 1 C7 bmse000171 4 8 1 57.060 1 1 1 1 C7 bmse000171 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 bmse000171 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000171 5 2 C 13 'Full C' 9407.33772342427 bmse000171 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 bmse000171 5 3 $software_3 bmse000171 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000171 5 2 bmse000171 5 3 bmse000171 5 4 bmse000171 5 5 bmse000171 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 7.3141 1JCH bmse000171 5 1 2 131.359 1JCH bmse000171 5 2 1 7.2797 1JCH bmse000171 5 2 2 130.668 1JCH bmse000171 5 3 1 7.3339 1JCH bmse000171 5 3 2 130.297 1JCH bmse000171 5 4 1 4.0871 1JCH bmse000171 5 4 2 58.323 1JCH bmse000171 5 5 1 4.125 1JCH bmse000171 5 5 2 57.042 1JCH bmse000171 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 7.3141 1 1 1 1 H13 bmse000171 5 1 1 7.3141 1 1 1 1 H14 bmse000171 5 1 1 7.3141 1 1 1 1 H15 bmse000171 5 1 1 7.3141 1 1 1 1 H16 bmse000171 5 1 1 7.3141 1 1 1 1 H17 bmse000171 5 1 2 131.359 1 1 1 1 C1 bmse000171 5 1 2 131.359 1 1 1 1 C2 bmse000171 5 1 2 131.359 1 1 1 1 C3 bmse000171 5 1 2 131.359 1 1 1 1 C4 bmse000171 5 1 2 131.359 1 1 1 1 C5 bmse000171 5 2 1 7.2797 1 1 1 1 H13 bmse000171 5 2 1 7.2797 1 1 1 1 H14 bmse000171 5 2 1 7.2797 1 1 1 1 H15 bmse000171 5 2 1 7.2797 1 1 1 1 H16 bmse000171 5 2 1 7.2797 1 1 1 1 H17 bmse000171 5 2 2 130.668 1 1 1 1 C1 bmse000171 5 2 2 130.668 1 1 1 1 C2 bmse000171 5 2 2 130.668 1 1 1 1 C3 bmse000171 5 2 2 130.668 1 1 1 1 C4 bmse000171 5 2 2 130.668 1 1 1 1 C5 bmse000171 5 3 1 7.3339 1 1 1 1 H13 bmse000171 5 3 1 7.3339 1 1 1 1 H14 bmse000171 5 3 1 7.3339 1 1 1 1 H15 bmse000171 5 3 1 7.3339 1 1 1 1 H16 bmse000171 5 3 1 7.3339 1 1 1 1 H17 bmse000171 5 3 2 130.297 1 1 1 1 C1 bmse000171 5 3 2 130.297 1 1 1 1 C2 bmse000171 5 3 2 130.297 1 1 1 1 C3 bmse000171 5 3 2 130.297 1 1 1 1 C4 bmse000171 5 3 2 130.297 1 1 1 1 C5 bmse000171 5 4 1 4.0871 1 1 1 1 H18 bmse000171 5 4 2 58.323 1 1 1 1 C7 bmse000171 5 5 1 4.125 1 1 1 1 H18 bmse000171 5 5 2 57.042 1 1 1 1 C7 bmse000171 5 stop_ save_