data_bmse000178 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000178 _Entry.Title alpha_naphthoic_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/BMSE000178 _Entry.BMRB_internal_directory_name alpha_naphthoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000178 2 Ian Lewis ? bmse000178 3 Mark Anderson E. bmse000178 4 John Markley L. bmse000178 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 bmse000178 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000178 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 59 bmse000178 '1H chemical shifts' 21 bmse000178 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000178 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000178 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000178 4 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000178 5 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000178 6 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000178 7 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000178 8 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000178 9 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000178 10 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000178 11 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000178 12 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000178 13 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000178 14 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000178 15 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from alpha-naphthoic acid for database consistency' bmse000178 16 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000178 17 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165001 to database loop' bmse000178 18 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000178 19 . . 2012-10-19 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000178 20 . . 2012-10-19 2006-02-23 update BMRB 'Updating or adding transitions and assignments' bmse000178 21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000178 22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000178 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000178 _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. bmse000178 1 2 T. Barrett T. ? bmse000178 1 3 D. Benson D. A. bmse000178 1 4 S. Bryant S. H. bmse000178 1 5 K. Canese K. ? bmse000178 1 6 V. Chetvenin V. ? bmse000178 1 7 D. Church D. M. bmse000178 1 8 M. DiCuccio M. ? bmse000178 1 9 R. Edgar R. ? bmse000178 1 10 S. Federhen S. ? bmse000178 1 11 L. Geer L. Y. bmse000178 1 12 W. Helmberg W. ? bmse000178 1 13 Y. Kapustin Y. ? bmse000178 1 14 D. Kenton D. L. bmse000178 1 15 O. Khovayko O. ? bmse000178 1 16 D. Lipman D. J. bmse000178 1 17 T. Madden T. L. bmse000178 1 18 D. Maglott D. R. bmse000178 1 19 J. Ostell J. ? bmse000178 1 20 K. Pruitt K. D. bmse000178 1 21 G. Schuler G. D. bmse000178 1 22 L. Schriml L. M. bmse000178 1 23 E. Sequeira E. ? bmse000178 1 24 S. Sherry S. T. bmse000178 1 25 K. Sirotkin K. ? bmse000178 1 26 A. Souvorov A. ? bmse000178 1 27 G. Starchenko G. ? bmse000178 1 28 T. Suzek T. O. bmse000178 1 29 R. Tatusov R. ? bmse000178 1 30 T. Tatusova T. A. bmse000178 1 31 L. Bagner L. ? bmse000178 1 32 E. Yaschenko E. ? bmse000178 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000178 _Assembly.ID 1 _Assembly.Name 'alpha-Naphthoic 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 alpha_naphthoic_acid 1 $alpha_naphthoic_acid yes native no no bmse000178 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha_naphthoic_acid _Entity.Sf_category entity _Entity.Sf_framecode alpha_naphthoic_acid _Entity.Entry_ID bmse000178 _Entity.ID 1 _Entity.Name 'alpha-naphthoic 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 bmse000178 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 bmse000178 _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 $alpha_naphthoic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000178 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 bmse000178 _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 $alpha_naphthoic_acid 'chemical synthesis' bmse000178 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 bmse000178 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'alpha-Naphthoic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H8 O2' _Chem_comp.Formula_weight 172.1800200000 _Chem_comp.Formula_mono_iso_wt_nat 172.052429501 _Chem_comp.Formula_mono_iso_wt_13C 183.089332717 _Chem_comp.Formula_mono_iso_wt_15N 172.052429501 _Chem_comp.Formula_mono_iso_wt_13C_15N 183.089332717 _Chem_comp.Image_file_name bmse000178.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000178.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 '1-Naphthoic acid' synonym bmse000178 1 'alpha-Naphthylcarboxylic acid' synonym bmse000178 1 '1-Naphthalenecarboxylic acid' synonym bmse000178 1 'alpha-Naphthoic acid' synonym bmse000178 1 'Naphthalene-alpha-carboxylic acid' synonym bmse000178 1 1-Carboxynaphthalene synonym bmse000178 1 '1-NAPHTHOIC ACID' synonym bmse000178 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/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13) INCHI na na bmse000178 1 InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13) INCHI ALATIS 3.003 bmse000178 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 'naphthalene-1-carboxylic acid' IUPAC bmse000178 1 'naphthalene-1-carboxylic acid' IUPAC_TRADITIONAL bmse000178 1 'naphthalene-1-carboxylic acid' IUPAC_CAS bmse000178 1 'naphthalene-1-carboxylic acid' IUPAC_OPENEYE bmse000178 1 'naphthalene-1-carboxylic acid' IUPAC_SYSTEMATIC bmse000178 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CC=C2C(=C1)C=CC=C2C(=O)O bmse000178 1 canonical C1=CC=C2C(=C1)C=CC=C2C(=O)O bmse000178 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 H21 H 2.0000 -2.0773 1 bmse000178 1 C1 C 5.5321 1.5635 2 bmse000178 1 C2 C 5.5321 0.5219 3 bmse000178 1 C3 C 2.0000 1.5427 4 bmse000178 1 C4 C 4.6260 2.0773 5 bmse000178 1 C6 C 4.6260 0.0080 6 bmse000178 1 C5 C 2.8660 2.0427 7 bmse000178 1 C7 C 2.0000 0.5427 8 bmse000178 1 C8 C 3.7321 1.5427 9 bmse000178 1 C9 C 3.7321 0.5427 10 bmse000178 1 C10 C 2.8660 0.0427 11 bmse000178 1 C11 C 2.8660 -0.9573 12 bmse000178 1 O12 O 3.7321 -1.4573 13 bmse000178 1 O13 O 2.0000 -1.4573 14 bmse000178 1 H14 H 6.0678 1.8756 15 bmse000178 1 H15 H 6.0678 0.2098 16 bmse000178 1 H16 H 1.4631 1.8527 17 bmse000178 1 H17 H 4.6188 2.6973 18 bmse000178 1 H19 H 4.6188 -0.6120 19 bmse000178 1 H18 H 2.8660 2.6627 20 bmse000178 1 H20 H 1.4631 0.2327 21 bmse000178 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H21 H1 BMRB bmse000178 1 C1 C2 BMRB bmse000178 1 C2 C3 BMRB bmse000178 1 C3 C4 BMRB bmse000178 1 C4 C5 BMRB bmse000178 1 C6 C6 BMRB bmse000178 1 C5 C7 BMRB bmse000178 1 C7 C8 BMRB bmse000178 1 C8 C9 BMRB bmse000178 1 C9 C10 BMRB bmse000178 1 C10 C11 BMRB bmse000178 1 C11 C12 BMRB bmse000178 1 O12 O13 BMRB bmse000178 1 O13 O14 BMRB bmse000178 1 H14 H15 BMRB bmse000178 1 H15 H16 BMRB bmse000178 1 H16 H17 BMRB bmse000178 1 H17 H18 BMRB bmse000178 1 H19 H19 BMRB bmse000178 1 H18 H20 BMRB bmse000178 1 H20 H21 BMRB bmse000178 1 H21 H21 ALATIS bmse000178 1 C1 C1 ALATIS bmse000178 1 C2 C2 ALATIS bmse000178 1 C3 C3 ALATIS bmse000178 1 C4 C4 ALATIS bmse000178 1 C6 C6 ALATIS bmse000178 1 C5 C5 ALATIS bmse000178 1 C7 C7 ALATIS bmse000178 1 C8 C8 ALATIS bmse000178 1 C9 C9 ALATIS bmse000178 1 C10 C10 ALATIS bmse000178 1 C11 C11 ALATIS bmse000178 1 O12 O12 ALATIS bmse000178 1 O13 O13 ALATIS bmse000178 1 H14 H14 ALATIS bmse000178 1 H15 H15 ALATIS bmse000178 1 H16 H16 ALATIS bmse000178 1 H17 H17 ALATIS bmse000178 1 H19 H19 ALATIS bmse000178 1 H18 H18 ALATIS bmse000178 1 H20 H20 ALATIS bmse000178 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 H21 O13 bmse000178 1 2 covalent DOUB C1 C2 bmse000178 1 3 covalent SING C1 C4 bmse000178 1 4 covalent SING C1 H14 bmse000178 1 5 covalent SING C2 C6 bmse000178 1 6 covalent SING C2 H15 bmse000178 1 7 covalent DOUB C3 C5 bmse000178 1 8 covalent SING C3 C7 bmse000178 1 9 covalent SING C3 H16 bmse000178 1 10 covalent DOUB C4 C8 bmse000178 1 11 covalent SING C4 H17 bmse000178 1 12 covalent DOUB C6 C9 bmse000178 1 13 covalent SING C6 H19 bmse000178 1 14 covalent SING C5 C8 bmse000178 1 15 covalent SING C5 H18 bmse000178 1 16 covalent DOUB C7 C10 bmse000178 1 17 covalent SING C7 H20 bmse000178 1 18 covalent SING C8 C9 bmse000178 1 19 covalent SING C9 C10 bmse000178 1 20 covalent SING C10 C11 bmse000178 1 21 covalent DOUB C11 O12 bmse000178 1 22 covalent SING C11 O13 bmse000178 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 85165001 sid 'alpha-Naphthoic acid' 'matching entry' bmse000178 1 no PubChem 149851 sid 'alpha-Naphthoic acid' 'matching entry' bmse000178 1 no PubChem 6847 cid 'alpha-Naphthoic acid' 'matching entry' bmse000178 1 no PubChem 854327 sid 'alpha-Naphthoic acid' 'matching entry' bmse000178 1 no KEGG C14091 'compound ID' 'alpha-Naphthoic acid' 'matching entry' bmse000178 1 no 'CAS Registry' 86-55-5 'registry number' 'alpha-Naphthoic acid' 'matching entry' bmse000178 1 no NSC 37569 ? 'alpha-Naphthoic acid' 'matching entry' bmse000178 1 no EINECS 201-681-9 ? 'alpha-Naphthoic acid' 'matching entry' bmse000178 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 bmse000178 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000178 _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 '1-Naphthoic acid' 'natural abundance' 1 $alpha_naphthoic_acid Solute 100 mM 'Eastman kodak' 'alpha-naphthoic acid' 1774 bmse000178 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000178 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000178 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000178 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000178 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 bmse000178 _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 bmse000178 1 temperature 298 K bmse000178 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000178 _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' bmse000178 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000178 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000178 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000178 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000178 2 Processing bmse000178 2 'Data analysis' bmse000178 2 'Peak picking' bmse000178 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000178 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000178 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000178 3 Processing bmse000178 3 'Data analysis' bmse000178 3 'Peak picking' bmse000178 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 bmse000178 _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 bmse000178 _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 bmse000178 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000178 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000178 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000178 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000178 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000178 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' bmse000178 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000178 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000178 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000178 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000178 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000178 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000178 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000178 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000178 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000178 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000178 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000178 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000178 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000178 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000178 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000178 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000178 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000178 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 bmse000178 _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 bmse000178 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000178 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 bmse000178 _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 bmse000178 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000178 1 3 '1D 13C' 1 $sample_1 bmse000178 1 4 '1D DEPT90' 1 $sample_1 bmse000178 1 5 '1D DEPT135' 1 $sample_1 bmse000178 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000178 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 bmse000178 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 131.578 4 C2 bmse000178 1 2 1 1 1 C1 C 13 130.966 4 C2 bmse000178 1 3 1 1 1 C1 C 13 129.447 4 C2 bmse000178 1 4 1 1 1 C1 C 13 128.928 4 C2 bmse000178 1 5 1 1 1 C1 C 13 128.301 4 C2 bmse000178 1 6 1 1 1 C1 C 13 128.126 4 C2 bmse000178 1 7 1 1 1 C1 C 13 126.918 4 C2 bmse000178 1 8 1 1 1 C2 C 13 131.578 4 C3 bmse000178 1 9 1 1 1 C2 C 13 130.966 4 C3 bmse000178 1 10 1 1 1 C2 C 13 129.447 4 C3 bmse000178 1 11 1 1 1 C2 C 13 128.928 4 C3 bmse000178 1 12 1 1 1 C2 C 13 128.301 4 C3 bmse000178 1 13 1 1 1 C2 C 13 128.126 4 C3 bmse000178 1 14 1 1 1 C2 C 13 126.918 4 C3 bmse000178 1 15 1 1 1 C3 C 13 131.578 4 C4 bmse000178 1 16 1 1 1 C3 C 13 130.966 4 C4 bmse000178 1 17 1 1 1 C3 C 13 129.447 4 C4 bmse000178 1 18 1 1 1 C3 C 13 128.928 4 C4 bmse000178 1 19 1 1 1 C3 C 13 128.301 4 C4 bmse000178 1 20 1 1 1 C3 C 13 128.126 4 C4 bmse000178 1 21 1 1 1 C3 C 13 126.918 4 C4 bmse000178 1 22 1 1 1 C4 C 13 131.578 4 C5 bmse000178 1 23 1 1 1 C4 C 13 130.966 4 C5 bmse000178 1 24 1 1 1 C4 C 13 129.447 4 C5 bmse000178 1 25 1 1 1 C4 C 13 128.928 4 C5 bmse000178 1 26 1 1 1 C4 C 13 128.301 4 C5 bmse000178 1 27 1 1 1 C4 C 13 128.126 4 C5 bmse000178 1 28 1 1 1 C4 C 13 126.918 4 C5 bmse000178 1 29 1 1 1 C6 C 13 131.578 4 C6 bmse000178 1 30 1 1 1 C6 C 13 130.966 4 C6 bmse000178 1 31 1 1 1 C6 C 13 129.447 4 C6 bmse000178 1 32 1 1 1 C6 C 13 128.928 4 C6 bmse000178 1 33 1 1 1 C6 C 13 128.301 4 C6 bmse000178 1 34 1 1 1 C6 C 13 128.126 4 C6 bmse000178 1 35 1 1 1 C6 C 13 126.918 4 C6 bmse000178 1 36 1 1 1 C5 C 13 131.578 4 C7 bmse000178 1 37 1 1 1 C5 C 13 130.966 4 C7 bmse000178 1 38 1 1 1 C5 C 13 129.447 4 C7 bmse000178 1 39 1 1 1 C5 C 13 128.928 4 C7 bmse000178 1 40 1 1 1 C5 C 13 128.301 4 C7 bmse000178 1 41 1 1 1 C5 C 13 128.126 4 C7 bmse000178 1 42 1 1 1 C5 C 13 126.918 4 C7 bmse000178 1 43 1 1 1 C7 C 13 131.578 4 C8 bmse000178 1 44 1 1 1 C7 C 13 130.966 4 C8 bmse000178 1 45 1 1 1 C7 C 13 129.447 4 C8 bmse000178 1 46 1 1 1 C7 C 13 128.928 4 C8 bmse000178 1 47 1 1 1 C7 C 13 128.301 4 C8 bmse000178 1 48 1 1 1 C7 C 13 128.126 4 C8 bmse000178 1 49 1 1 1 C7 C 13 126.918 4 C8 bmse000178 1 50 1 1 1 C8 C 13 140.316 4 C9 bmse000178 1 51 1 1 1 C8 C 13 136.002 4 C9 bmse000178 1 52 1 1 1 C8 C 13 131.838 4 C9 bmse000178 1 53 1 1 1 C9 C 13 140.316 4 C10 bmse000178 1 54 1 1 1 C9 C 13 136.002 4 C10 bmse000178 1 55 1 1 1 C9 C 13 131.838 4 C10 bmse000178 1 56 1 1 1 C10 C 13 140.316 4 C11 bmse000178 1 57 1 1 1 C10 C 13 136.002 4 C11 bmse000178 1 58 1 1 1 C10 C 13 131.838 4 C11 bmse000178 1 59 1 1 1 C11 C 13 180.953 1 C12 bmse000178 1 60 1 1 1 H14 H 1 8.214 4 H15 bmse000178 1 61 1 1 1 H14 H 1 7.952 4 H15 bmse000178 1 62 1 1 1 H14 H 1 7.567 4 H15 bmse000178 1 63 1 1 1 H15 H 1 8.214 4 H16 bmse000178 1 64 1 1 1 H15 H 1 7.952 4 H16 bmse000178 1 65 1 1 1 H15 H 1 7.567 4 H16 bmse000178 1 66 1 1 1 H16 H 1 8.214 4 H17 bmse000178 1 67 1 1 1 H16 H 1 7.952 4 H17 bmse000178 1 68 1 1 1 H16 H 1 7.567 4 H17 bmse000178 1 69 1 1 1 H17 H 1 8.214 4 H18 bmse000178 1 70 1 1 1 H17 H 1 7.952 4 H18 bmse000178 1 71 1 1 1 H17 H 1 7.567 4 H18 bmse000178 1 72 1 1 1 H19 H 1 8.214 4 H19 bmse000178 1 73 1 1 1 H19 H 1 7.952 4 H19 bmse000178 1 74 1 1 1 H19 H 1 7.567 4 H19 bmse000178 1 75 1 1 1 H18 H 1 8.214 4 H20 bmse000178 1 76 1 1 1 H18 H 1 7.952 4 H20 bmse000178 1 77 1 1 1 H18 H 1 7.567 4 H20 bmse000178 1 78 1 1 1 H20 H 1 8.214 4 H21 bmse000178 1 79 1 1 1 H20 H 1 7.952 4 H21 bmse000178 1 80 1 1 1 H20 H 1 7.567 4 H21 bmse000178 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 bmse000178 _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 bmse000178 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 bmse000178 1 3 $software_3 bmse000178 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000178 1 2 bmse000178 1 3 bmse000178 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 bmse000178 1 2 2 0.5 integration bmse000178 1 3 4 0.5 integration bmse000178 1 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 8.214 bmse000178 1 2 1 7.952 bmse000178 1 3 1 7.567 bmse000178 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 8.214 1 1 1 1 H14 bmse000178 1 1 1 8.214 1 1 1 1 H15 bmse000178 1 1 1 8.214 1 1 1 1 H16 bmse000178 1 1 1 8.214 1 1 1 1 H17 bmse000178 1 1 1 8.214 1 1 1 1 H19 bmse000178 1 1 1 8.214 1 1 1 1 H18 bmse000178 1 1 1 8.214 1 1 1 1 H20 bmse000178 1 2 1 7.952 1 1 1 1 H14 bmse000178 1 2 1 7.952 1 1 1 1 H15 bmse000178 1 2 1 7.952 1 1 1 1 H16 bmse000178 1 2 1 7.952 1 1 1 1 H17 bmse000178 1 2 1 7.952 1 1 1 1 H19 bmse000178 1 2 1 7.952 1 1 1 1 H18 bmse000178 1 2 1 7.952 1 1 1 1 H20 bmse000178 1 3 1 7.567 1 1 1 1 H14 bmse000178 1 3 1 7.567 1 1 1 1 H15 bmse000178 1 3 1 7.567 1 1 1 1 H16 bmse000178 1 3 1 7.567 1 1 1 1 H17 bmse000178 1 3 1 7.567 1 1 1 1 H19 bmse000178 1 3 1 7.567 1 1 1 1 H18 bmse000178 1 3 1 7.567 1 1 1 1 H20 bmse000178 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 bmse000178 _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 bmse000178 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 bmse000178 2 3 $software_3 bmse000178 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000178 2 2 bmse000178 2 3 bmse000178 2 4 bmse000178 2 5 bmse000178 2 6 bmse000178 2 7 bmse000178 2 8 bmse000178 2 9 bmse000178 2 10 bmse000178 2 11 bmse000178 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 1 180.953 bmse000178 2 2 1 140.316 bmse000178 2 3 1 136.002 bmse000178 2 4 1 131.838 bmse000178 2 5 1 131.578 bmse000178 2 6 1 130.966 bmse000178 2 7 1 129.447 bmse000178 2 8 1 128.928 bmse000178 2 9 1 128.301 bmse000178 2 10 1 128.126 bmse000178 2 11 1 126.918 bmse000178 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 1 180.953 1 1 1 1 C11 bmse000178 2 2 1 140.316 1 1 1 1 C9 bmse000178 2 2 1 140.316 1 1 1 1 C10 bmse000178 2 2 1 140.316 1 1 1 1 C8 bmse000178 2 3 1 136.002 1 1 1 1 C9 bmse000178 2 3 1 136.002 1 1 1 1 C10 bmse000178 2 3 1 136.002 1 1 1 1 C8 bmse000178 2 4 1 131.838 1 1 1 1 C9 bmse000178 2 4 1 131.838 1 1 1 1 C10 bmse000178 2 4 1 131.838 1 1 1 1 C8 bmse000178 2 5 1 131.578 1 1 1 1 C1 bmse000178 2 5 1 131.578 1 1 1 1 C2 bmse000178 2 5 1 131.578 1 1 1 1 C3 bmse000178 2 5 1 131.578 1 1 1 1 C4 bmse000178 2 5 1 131.578 1 1 1 1 C6 bmse000178 2 5 1 131.578 1 1 1 1 C5 bmse000178 2 5 1 131.578 1 1 1 1 C7 bmse000178 2 6 1 130.966 1 1 1 1 C1 bmse000178 2 6 1 130.966 1 1 1 1 C2 bmse000178 2 6 1 130.966 1 1 1 1 C3 bmse000178 2 6 1 130.966 1 1 1 1 C4 bmse000178 2 6 1 130.966 1 1 1 1 C6 bmse000178 2 6 1 130.966 1 1 1 1 C5 bmse000178 2 6 1 130.966 1 1 1 1 C7 bmse000178 2 7 1 129.447 1 1 1 1 C1 bmse000178 2 7 1 129.447 1 1 1 1 C2 bmse000178 2 7 1 129.447 1 1 1 1 C3 bmse000178 2 7 1 129.447 1 1 1 1 C4 bmse000178 2 7 1 129.447 1 1 1 1 C6 bmse000178 2 7 1 129.447 1 1 1 1 C5 bmse000178 2 7 1 129.447 1 1 1 1 C7 bmse000178 2 8 1 128.928 1 1 1 1 C1 bmse000178 2 8 1 128.928 1 1 1 1 C2 bmse000178 2 8 1 128.928 1 1 1 1 C3 bmse000178 2 8 1 128.928 1 1 1 1 C4 bmse000178 2 8 1 128.928 1 1 1 1 C6 bmse000178 2 8 1 128.928 1 1 1 1 C5 bmse000178 2 8 1 128.928 1 1 1 1 C7 bmse000178 2 9 1 128.301 1 1 1 1 C1 bmse000178 2 9 1 128.301 1 1 1 1 C2 bmse000178 2 9 1 128.301 1 1 1 1 C3 bmse000178 2 9 1 128.301 1 1 1 1 C4 bmse000178 2 9 1 128.301 1 1 1 1 C6 bmse000178 2 9 1 128.301 1 1 1 1 C5 bmse000178 2 9 1 128.301 1 1 1 1 C7 bmse000178 2 10 1 128.126 1 1 1 1 C1 bmse000178 2 10 1 128.126 1 1 1 1 C2 bmse000178 2 10 1 128.126 1 1 1 1 C3 bmse000178 2 10 1 128.126 1 1 1 1 C4 bmse000178 2 10 1 128.126 1 1 1 1 C6 bmse000178 2 10 1 128.126 1 1 1 1 C5 bmse000178 2 10 1 128.126 1 1 1 1 C7 bmse000178 2 11 1 126.918 1 1 1 1 C1 bmse000178 2 11 1 126.918 1 1 1 1 C2 bmse000178 2 11 1 126.918 1 1 1 1 C3 bmse000178 2 11 1 126.918 1 1 1 1 C4 bmse000178 2 11 1 126.918 1 1 1 1 C6 bmse000178 2 11 1 126.918 1 1 1 1 C5 bmse000178 2 11 1 126.918 1 1 1 1 C7 bmse000178 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 bmse000178 _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' 18115.9420289855 bmse000178 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 bmse000178 3 3 $software_3 bmse000178 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000178 3 2 bmse000178 3 3 bmse000178 3 4 bmse000178 3 5 bmse000178 3 6 bmse000178 3 7 bmse000178 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 1 131.579 bmse000178 3 2 1 130.968 bmse000178 3 3 1 129.448 bmse000178 3 4 1 128.930 bmse000178 3 5 1 128.303 bmse000178 3 6 1 128.128 bmse000178 3 7 1 126.920 bmse000178 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 1 131.579 1 1 1 1 C1 bmse000178 3 1 1 131.579 1 1 1 1 C2 bmse000178 3 1 1 131.579 1 1 1 1 C3 bmse000178 3 1 1 131.579 1 1 1 1 C4 bmse000178 3 1 1 131.579 1 1 1 1 C6 bmse000178 3 1 1 131.579 1 1 1 1 C5 bmse000178 3 1 1 131.579 1 1 1 1 C7 bmse000178 3 2 1 130.968 1 1 1 1 C1 bmse000178 3 2 1 130.968 1 1 1 1 C2 bmse000178 3 2 1 130.968 1 1 1 1 C3 bmse000178 3 2 1 130.968 1 1 1 1 C4 bmse000178 3 2 1 130.968 1 1 1 1 C6 bmse000178 3 2 1 130.968 1 1 1 1 C5 bmse000178 3 2 1 130.968 1 1 1 1 C7 bmse000178 3 3 1 129.448 1 1 1 1 C1 bmse000178 3 3 1 129.448 1 1 1 1 C2 bmse000178 3 3 1 129.448 1 1 1 1 C3 bmse000178 3 3 1 129.448 1 1 1 1 C4 bmse000178 3 3 1 129.448 1 1 1 1 C6 bmse000178 3 3 1 129.448 1 1 1 1 C5 bmse000178 3 3 1 129.448 1 1 1 1 C7 bmse000178 3 4 1 128.930 1 1 1 1 C1 bmse000178 3 4 1 128.930 1 1 1 1 C2 bmse000178 3 4 1 128.930 1 1 1 1 C3 bmse000178 3 4 1 128.930 1 1 1 1 C4 bmse000178 3 4 1 128.930 1 1 1 1 C6 bmse000178 3 4 1 128.930 1 1 1 1 C5 bmse000178 3 4 1 128.930 1 1 1 1 C7 bmse000178 3 5 1 128.303 1 1 1 1 C1 bmse000178 3 5 1 128.303 1 1 1 1 C2 bmse000178 3 5 1 128.303 1 1 1 1 C3 bmse000178 3 5 1 128.303 1 1 1 1 C4 bmse000178 3 5 1 128.303 1 1 1 1 C6 bmse000178 3 5 1 128.303 1 1 1 1 C5 bmse000178 3 5 1 128.303 1 1 1 1 C7 bmse000178 3 6 1 128.128 1 1 1 1 C1 bmse000178 3 6 1 128.128 1 1 1 1 C2 bmse000178 3 6 1 128.128 1 1 1 1 C3 bmse000178 3 6 1 128.128 1 1 1 1 C4 bmse000178 3 6 1 128.128 1 1 1 1 C6 bmse000178 3 6 1 128.128 1 1 1 1 C5 bmse000178 3 6 1 128.128 1 1 1 1 C7 bmse000178 3 7 1 126.920 1 1 1 1 C1 bmse000178 3 7 1 126.920 1 1 1 1 C2 bmse000178 3 7 1 126.920 1 1 1 1 C3 bmse000178 3 7 1 126.920 1 1 1 1 C4 bmse000178 3 7 1 126.920 1 1 1 1 C6 bmse000178 3 7 1 126.920 1 1 1 1 C5 bmse000178 3 7 1 126.920 1 1 1 1 C7 bmse000178 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 bmse000178 _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' 18115.9420289855 bmse000178 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 bmse000178 4 3 $software_3 bmse000178 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000178 4 2 bmse000178 4 3 bmse000178 4 4 bmse000178 4 5 bmse000178 4 6 bmse000178 4 7 bmse000178 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 1 131.579 positive bmse000178 4 2 1 130.968 positive bmse000178 4 3 1 129.448 positive bmse000178 4 4 1 128.930 positive bmse000178 4 5 1 128.303 positive bmse000178 4 6 1 128.128 positive bmse000178 4 7 1 126.920 positive bmse000178 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 1 131.579 1 1 1 1 C1 bmse000178 4 1 1 131.579 1 1 1 1 C2 bmse000178 4 1 1 131.579 1 1 1 1 C3 bmse000178 4 1 1 131.579 1 1 1 1 C4 bmse000178 4 1 1 131.579 1 1 1 1 C6 bmse000178 4 1 1 131.579 1 1 1 1 C5 bmse000178 4 1 1 131.579 1 1 1 1 C7 bmse000178 4 2 1 130.968 1 1 1 1 C1 bmse000178 4 2 1 130.968 1 1 1 1 C2 bmse000178 4 2 1 130.968 1 1 1 1 C3 bmse000178 4 2 1 130.968 1 1 1 1 C4 bmse000178 4 2 1 130.968 1 1 1 1 C6 bmse000178 4 2 1 130.968 1 1 1 1 C5 bmse000178 4 2 1 130.968 1 1 1 1 C7 bmse000178 4 3 1 129.448 1 1 1 1 C1 bmse000178 4 3 1 129.448 1 1 1 1 C2 bmse000178 4 3 1 129.448 1 1 1 1 C3 bmse000178 4 3 1 129.448 1 1 1 1 C4 bmse000178 4 3 1 129.448 1 1 1 1 C6 bmse000178 4 3 1 129.448 1 1 1 1 C5 bmse000178 4 3 1 129.448 1 1 1 1 C7 bmse000178 4 4 1 128.930 1 1 1 1 C1 bmse000178 4 4 1 128.930 1 1 1 1 C2 bmse000178 4 4 1 128.930 1 1 1 1 C3 bmse000178 4 4 1 128.930 1 1 1 1 C4 bmse000178 4 4 1 128.930 1 1 1 1 C6 bmse000178 4 4 1 128.930 1 1 1 1 C5 bmse000178 4 4 1 128.930 1 1 1 1 C7 bmse000178 4 5 1 128.303 1 1 1 1 C1 bmse000178 4 5 1 128.303 1 1 1 1 C2 bmse000178 4 5 1 128.303 1 1 1 1 C3 bmse000178 4 5 1 128.303 1 1 1 1 C4 bmse000178 4 5 1 128.303 1 1 1 1 C6 bmse000178 4 5 1 128.303 1 1 1 1 C5 bmse000178 4 5 1 128.303 1 1 1 1 C7 bmse000178 4 6 1 128.128 1 1 1 1 C1 bmse000178 4 6 1 128.128 1 1 1 1 C2 bmse000178 4 6 1 128.128 1 1 1 1 C3 bmse000178 4 6 1 128.128 1 1 1 1 C4 bmse000178 4 6 1 128.128 1 1 1 1 C6 bmse000178 4 6 1 128.128 1 1 1 1 C5 bmse000178 4 6 1 128.128 1 1 1 1 C7 bmse000178 4 7 1 126.920 1 1 1 1 C1 bmse000178 4 7 1 126.920 1 1 1 1 C2 bmse000178 4 7 1 126.920 1 1 1 1 C3 bmse000178 4 7 1 126.920 1 1 1 1 C4 bmse000178 4 7 1 126.920 1 1 1 1 C6 bmse000178 4 7 1 126.920 1 1 1 1 C5 bmse000178 4 7 1 126.920 1 1 1 1 C7 bmse000178 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 bmse000178 _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 bmse000178 5 2 C 13 'Full C' 2767.01715550636 bmse000178 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 bmse000178 5 3 $software_3 bmse000178 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000178 5 2 bmse000178 5 3 bmse000178 5 4 bmse000178 5 5 bmse000178 5 6 bmse000178 5 7 bmse000178 5 8 bmse000178 5 9 bmse000178 5 10 bmse000178 5 11 bmse000178 5 12 bmse000178 5 13 bmse000178 5 14 bmse000178 5 15 bmse000178 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.949 bmse000178 5 1 2 131.582 bmse000178 5 2 1 7.961 bmse000178 5 2 2 130.966 bmse000178 5 3 1 7.598 bmse000178 5 3 2 129.459 bmse000178 5 4 1 7.578 bmse000178 5 4 2 128.931 bmse000178 5 5 1 8.217 bmse000178 5 5 2 128.298 bmse000178 5 6 1 7.543 bmse000178 5 6 2 128.106 bmse000178 5 7 1 7.626 bmse000178 5 7 2 126.925 bmse000178 5 8 1 7.553 bmse000178 5 8 2 131.572 bmse000178 5 9 1 7.580 bmse000178 5 9 2 130.973 bmse000178 5 10 1 7.965 bmse000178 5 10 2 128.933 bmse000178 5 11 1 7.952 bmse000178 5 11 2 128.111 bmse000178 5 12 1 8.217 bmse000178 5 12 2 129.471 bmse000178 5 13 1 7.616 bmse000178 5 13 2 128.920 bmse000178 5 14 1 7.616 bmse000178 5 14 2 128.105 bmse000178 5 15 1 7.545 bmse000178 5 15 2 126.915 bmse000178 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 7.949 1 1 1 1 H14 bmse000178 5 1 1 7.949 1 1 1 1 H15 bmse000178 5 1 1 7.949 1 1 1 1 H16 bmse000178 5 1 1 7.949 1 1 1 1 H17 bmse000178 5 1 1 7.949 1 1 1 1 H19 bmse000178 5 1 1 7.949 1 1 1 1 H18 bmse000178 5 1 1 7.949 1 1 1 1 H20 bmse000178 5 1 2 131.582 1 1 1 1 C1 bmse000178 5 1 2 131.582 1 1 1 1 C2 bmse000178 5 1 2 131.582 1 1 1 1 C3 bmse000178 5 1 2 131.582 1 1 1 1 C4 bmse000178 5 1 2 131.582 1 1 1 1 C6 bmse000178 5 1 2 131.582 1 1 1 1 C5 bmse000178 5 1 2 131.582 1 1 1 1 C7 bmse000178 5 2 1 7.961 1 1 1 1 H14 bmse000178 5 2 1 7.961 1 1 1 1 H15 bmse000178 5 2 1 7.961 1 1 1 1 H16 bmse000178 5 2 1 7.961 1 1 1 1 H17 bmse000178 5 2 1 7.961 1 1 1 1 H19 bmse000178 5 2 1 7.961 1 1 1 1 H18 bmse000178 5 2 1 7.961 1 1 1 1 H20 bmse000178 5 2 2 130.966 1 1 1 1 C1 bmse000178 5 2 2 130.966 1 1 1 1 C2 bmse000178 5 2 2 130.966 1 1 1 1 C3 bmse000178 5 2 2 130.966 1 1 1 1 C4 bmse000178 5 2 2 130.966 1 1 1 1 C6 bmse000178 5 2 2 130.966 1 1 1 1 C5 bmse000178 5 2 2 130.966 1 1 1 1 C7 bmse000178 5 3 1 7.598 1 1 1 1 H14 bmse000178 5 3 1 7.598 1 1 1 1 H15 bmse000178 5 3 1 7.598 1 1 1 1 H16 bmse000178 5 3 1 7.598 1 1 1 1 H17 bmse000178 5 3 1 7.598 1 1 1 1 H19 bmse000178 5 3 1 7.598 1 1 1 1 H18 bmse000178 5 3 1 7.598 1 1 1 1 H20 bmse000178 5 3 2 129.459 1 1 1 1 C1 bmse000178 5 3 2 129.459 1 1 1 1 C2 bmse000178 5 3 2 129.459 1 1 1 1 C3 bmse000178 5 3 2 129.459 1 1 1 1 C4 bmse000178 5 3 2 129.459 1 1 1 1 C6 bmse000178 5 3 2 129.459 1 1 1 1 C5 bmse000178 5 3 2 129.459 1 1 1 1 C7 bmse000178 5 4 1 7.578 1 1 1 1 H14 bmse000178 5 4 1 7.578 1 1 1 1 H15 bmse000178 5 4 1 7.578 1 1 1 1 H16 bmse000178 5 4 1 7.578 1 1 1 1 H17 bmse000178 5 4 1 7.578 1 1 1 1 H19 bmse000178 5 4 1 7.578 1 1 1 1 H18 bmse000178 5 4 1 7.578 1 1 1 1 H20 bmse000178 5 4 2 128.931 1 1 1 1 C1 bmse000178 5 4 2 128.931 1 1 1 1 C2 bmse000178 5 4 2 128.931 1 1 1 1 C3 bmse000178 5 4 2 128.931 1 1 1 1 C4 bmse000178 5 4 2 128.931 1 1 1 1 C6 bmse000178 5 4 2 128.931 1 1 1 1 C5 bmse000178 5 4 2 128.931 1 1 1 1 C7 bmse000178 5 5 1 8.217 1 1 1 1 H14 bmse000178 5 5 1 8.217 1 1 1 1 H15 bmse000178 5 5 1 8.217 1 1 1 1 H16 bmse000178 5 5 1 8.217 1 1 1 1 H17 bmse000178 5 5 1 8.217 1 1 1 1 H19 bmse000178 5 5 1 8.217 1 1 1 1 H18 bmse000178 5 5 1 8.217 1 1 1 1 H20 bmse000178 5 5 2 128.298 1 1 1 1 C1 bmse000178 5 5 2 128.298 1 1 1 1 C2 bmse000178 5 5 2 128.298 1 1 1 1 C3 bmse000178 5 5 2 128.298 1 1 1 1 C4 bmse000178 5 5 2 128.298 1 1 1 1 C6 bmse000178 5 5 2 128.298 1 1 1 1 C5 bmse000178 5 5 2 128.298 1 1 1 1 C7 bmse000178 5 6 1 7.543 1 1 1 1 H14 bmse000178 5 6 1 7.543 1 1 1 1 H15 bmse000178 5 6 1 7.543 1 1 1 1 H16 bmse000178 5 6 1 7.543 1 1 1 1 H17 bmse000178 5 6 1 7.543 1 1 1 1 H19 bmse000178 5 6 1 7.543 1 1 1 1 H18 bmse000178 5 6 1 7.543 1 1 1 1 H20 bmse000178 5 6 2 128.106 1 1 1 1 C1 bmse000178 5 6 2 128.106 1 1 1 1 C2 bmse000178 5 6 2 128.106 1 1 1 1 C3 bmse000178 5 6 2 128.106 1 1 1 1 C4 bmse000178 5 6 2 128.106 1 1 1 1 C6 bmse000178 5 6 2 128.106 1 1 1 1 C5 bmse000178 5 6 2 128.106 1 1 1 1 C7 bmse000178 5 7 1 7.626 1 1 1 1 H14 bmse000178 5 7 1 7.626 1 1 1 1 H15 bmse000178 5 7 1 7.626 1 1 1 1 H16 bmse000178 5 7 1 7.626 1 1 1 1 H17 bmse000178 5 7 1 7.626 1 1 1 1 H19 bmse000178 5 7 1 7.626 1 1 1 1 H18 bmse000178 5 7 1 7.626 1 1 1 1 H20 bmse000178 5 7 2 126.925 1 1 1 1 C1 bmse000178 5 7 2 126.925 1 1 1 1 C2 bmse000178 5 7 2 126.925 1 1 1 1 C3 bmse000178 5 7 2 126.925 1 1 1 1 C4 bmse000178 5 7 2 126.925 1 1 1 1 C6 bmse000178 5 7 2 126.925 1 1 1 1 C5 bmse000178 5 7 2 126.925 1 1 1 1 C7 bmse000178 5 8 1 7.553 1 1 1 1 H14 bmse000178 5 8 1 7.553 1 1 1 1 H15 bmse000178 5 8 1 7.553 1 1 1 1 H16 bmse000178 5 8 1 7.553 1 1 1 1 H17 bmse000178 5 8 1 7.553 1 1 1 1 H19 bmse000178 5 8 1 7.553 1 1 1 1 H18 bmse000178 5 8 1 7.553 1 1 1 1 H20 bmse000178 5 8 2 131.572 1 1 1 1 C1 bmse000178 5 8 2 131.572 1 1 1 1 C2 bmse000178 5 8 2 131.572 1 1 1 1 C3 bmse000178 5 8 2 131.572 1 1 1 1 C4 bmse000178 5 8 2 131.572 1 1 1 1 C6 bmse000178 5 8 2 131.572 1 1 1 1 C5 bmse000178 5 8 2 131.572 1 1 1 1 C7 bmse000178 5 9 1 7.580 1 1 1 1 H14 bmse000178 5 9 1 7.580 1 1 1 1 H15 bmse000178 5 9 1 7.580 1 1 1 1 H16 bmse000178 5 9 1 7.580 1 1 1 1 H17 bmse000178 5 9 1 7.580 1 1 1 1 H19 bmse000178 5 9 1 7.580 1 1 1 1 H18 bmse000178 5 9 1 7.580 1 1 1 1 H20 bmse000178 5 9 2 130.973 1 1 1 1 C1 bmse000178 5 9 2 130.973 1 1 1 1 C2 bmse000178 5 9 2 130.973 1 1 1 1 C3 bmse000178 5 9 2 130.973 1 1 1 1 C4 bmse000178 5 9 2 130.973 1 1 1 1 C6 bmse000178 5 9 2 130.973 1 1 1 1 C5 bmse000178 5 9 2 130.973 1 1 1 1 C7 bmse000178 5 10 1 7.965 1 1 1 1 H14 bmse000178 5 10 1 7.965 1 1 1 1 H15 bmse000178 5 10 1 7.965 1 1 1 1 H16 bmse000178 5 10 1 7.965 1 1 1 1 H17 bmse000178 5 10 1 7.965 1 1 1 1 H19 bmse000178 5 10 1 7.965 1 1 1 1 H18 bmse000178 5 10 1 7.965 1 1 1 1 H20 bmse000178 5 10 2 128.933 1 1 1 1 C1 bmse000178 5 10 2 128.933 1 1 1 1 C2 bmse000178 5 10 2 128.933 1 1 1 1 C3 bmse000178 5 10 2 128.933 1 1 1 1 C4 bmse000178 5 10 2 128.933 1 1 1 1 C6 bmse000178 5 10 2 128.933 1 1 1 1 C5 bmse000178 5 10 2 128.933 1 1 1 1 C7 bmse000178 5 11 1 7.952 1 1 1 1 H14 bmse000178 5 11 1 7.952 1 1 1 1 H15 bmse000178 5 11 1 7.952 1 1 1 1 H16 bmse000178 5 11 1 7.952 1 1 1 1 H17 bmse000178 5 11 1 7.952 1 1 1 1 H19 bmse000178 5 11 1 7.952 1 1 1 1 H18 bmse000178 5 11 1 7.952 1 1 1 1 H20 bmse000178 5 11 2 128.111 1 1 1 1 C1 bmse000178 5 11 2 128.111 1 1 1 1 C2 bmse000178 5 11 2 128.111 1 1 1 1 C3 bmse000178 5 11 2 128.111 1 1 1 1 C4 bmse000178 5 11 2 128.111 1 1 1 1 C6 bmse000178 5 11 2 128.111 1 1 1 1 C5 bmse000178 5 11 2 128.111 1 1 1 1 C7 bmse000178 5 12 1 8.217 1 1 1 1 H14 bmse000178 5 12 1 8.217 1 1 1 1 H15 bmse000178 5 12 1 8.217 1 1 1 1 H16 bmse000178 5 12 1 8.217 1 1 1 1 H17 bmse000178 5 12 1 8.217 1 1 1 1 H19 bmse000178 5 12 1 8.217 1 1 1 1 H18 bmse000178 5 12 1 8.217 1 1 1 1 H20 bmse000178 5 12 2 129.471 1 1 1 1 C1 bmse000178 5 12 2 129.471 1 1 1 1 C2 bmse000178 5 12 2 129.471 1 1 1 1 C3 bmse000178 5 12 2 129.471 1 1 1 1 C4 bmse000178 5 12 2 129.471 1 1 1 1 C6 bmse000178 5 12 2 129.471 1 1 1 1 C5 bmse000178 5 12 2 129.471 1 1 1 1 C7 bmse000178 5 13 1 7.616 1 1 1 1 H14 bmse000178 5 13 1 7.616 1 1 1 1 H15 bmse000178 5 13 1 7.616 1 1 1 1 H16 bmse000178 5 13 1 7.616 1 1 1 1 H17 bmse000178 5 13 1 7.616 1 1 1 1 H19 bmse000178 5 13 1 7.616 1 1 1 1 H18 bmse000178 5 13 1 7.616 1 1 1 1 H20 bmse000178 5 13 2 128.920 1 1 1 1 C1 bmse000178 5 13 2 128.920 1 1 1 1 C2 bmse000178 5 13 2 128.920 1 1 1 1 C3 bmse000178 5 13 2 128.920 1 1 1 1 C4 bmse000178 5 13 2 128.920 1 1 1 1 C6 bmse000178 5 13 2 128.920 1 1 1 1 C5 bmse000178 5 13 2 128.920 1 1 1 1 C7 bmse000178 5 14 1 7.616 1 1 1 1 H14 bmse000178 5 14 1 7.616 1 1 1 1 H15 bmse000178 5 14 1 7.616 1 1 1 1 H16 bmse000178 5 14 1 7.616 1 1 1 1 H17 bmse000178 5 14 1 7.616 1 1 1 1 H19 bmse000178 5 14 1 7.616 1 1 1 1 H18 bmse000178 5 14 1 7.616 1 1 1 1 H20 bmse000178 5 14 2 128.105 1 1 1 1 C1 bmse000178 5 14 2 128.105 1 1 1 1 C2 bmse000178 5 14 2 128.105 1 1 1 1 C3 bmse000178 5 14 2 128.105 1 1 1 1 C4 bmse000178 5 14 2 128.105 1 1 1 1 C6 bmse000178 5 14 2 128.105 1 1 1 1 C5 bmse000178 5 14 2 128.105 1 1 1 1 C7 bmse000178 5 15 1 7.545 1 1 1 1 H14 bmse000178 5 15 1 7.545 1 1 1 1 H15 bmse000178 5 15 1 7.545 1 1 1 1 H16 bmse000178 5 15 1 7.545 1 1 1 1 H17 bmse000178 5 15 1 7.545 1 1 1 1 H19 bmse000178 5 15 1 7.545 1 1 1 1 H18 bmse000178 5 15 1 7.545 1 1 1 1 H20 bmse000178 5 15 2 126.915 1 1 1 1 C1 bmse000178 5 15 2 126.915 1 1 1 1 C2 bmse000178 5 15 2 126.915 1 1 1 1 C3 bmse000178 5 15 2 126.915 1 1 1 1 C4 bmse000178 5 15 2 126.915 1 1 1 1 C6 bmse000178 5 15 2 126.915 1 1 1 1 C5 bmse000178 5 15 2 126.915 1 1 1 1 C7 bmse000178 5 stop_ save_