data_bmse000171 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.Details ? _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.Family_title _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 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000171 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000171 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000171 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000171 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000171 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000171 8 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000171 9 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000171 10 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000171 11 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000171 12 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000171 13 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000171 14 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000171 15 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000171 16 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from (1-amino-1-phenylmethyl)phosphonic acid for database consistency" bmse000171 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000171 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164994 to database loop" bmse000171 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000171 20 2012-10-19 2012-10-19 update BMRB "removed existing spectral peaks" bmse000171 21 2012-10-19 2012-10-19 update BMRB "Updating or adding transitions and assignments" bmse000171 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _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_ 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.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _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_ 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.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _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_ 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _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_ 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.BMRB_code ? _Chem_comp.PDB_code ? _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) _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _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 standards/1_amino_1_phenylmethyl_phosphonic_acid/lit/675736.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/1_amino_1_phenylmethyl_phosphonic_acid/lit/675736.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID H1 H ? ? ? ? 3.4030 -3.0715 bmse000171 1 H2 H ? ? ? ? 4.8059 -2.2615 bmse000171 1 H3 H ? ? ? ? 2.0000 -2.2615 bmse000171 1 H4 H ? ? ? ? 4.8059 -0.6415 bmse000171 1 H5 H ? ? ? ? 2.0000 -0.6415 bmse000171 1 H6 H ? ? ? ? 2.7101 0.1485 bmse000171 1 H7 H ? ? ? ? 2.0000 0.7385 bmse000171 1 H8 H ? ? ? ? 2.5369 1.6685 bmse000171 1 H9 H ? ? ? ? 5.1350 2.1685 bmse000171 1 H10 H ? ? ? ? 4.0790 2.4515 bmse000171 1 C11 C ? ? ? ? 3.4030 -2.4515 bmse000171 1 C12 C ? ? ? ? 4.2690 -1.9515 bmse000171 1 C13 C ? ? ? ? 2.5369 -1.9515 bmse000171 1 C14 C ? ? ? ? 4.2690 -0.9515 bmse000171 1 C15 C ? ? ? ? 2.5369 -0.9515 bmse000171 1 C16 C ? ? ? ? 3.4030 -0.4515 bmse000171 1 C17 C ? ? ? ? 3.4030 0.5485 bmse000171 1 N18 N ? ? ? ? 2.5369 1.0485 bmse000171 1 O19 O ? ? ? ? 4.7690 0.1825 bmse000171 1 O20 O ? ? ? ? 5.1350 1.5485 bmse000171 1 O21 O ? ? ? ? 3.7690 1.9145 bmse000171 1 P22 P ? ? ? ? 4.2690 1.0485 bmse000171 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H1 H1 BMRB bmse000171 1 H2 H2 BMRB bmse000171 1 H3 H3 BMRB bmse000171 1 H4 H4 BMRB bmse000171 1 H5 H5 BMRB bmse000171 1 H6 H6 BMRB bmse000171 1 H7 H7 BMRB bmse000171 1 H8 H8 BMRB bmse000171 1 H9 H9 BMRB bmse000171 1 H10 H10 BMRB bmse000171 1 C11 C11 BMRB bmse000171 1 C12 C12 BMRB bmse000171 1 C13 C13 BMRB bmse000171 1 C14 C14 BMRB bmse000171 1 C15 C15 BMRB bmse000171 1 C16 C16 BMRB bmse000171 1 C17 C17 BMRB bmse000171 1 N18 N18 BMRB bmse000171 1 O19 O19 BMRB bmse000171 1 O20 O20 BMRB bmse000171 1 O21 O21 BMRB bmse000171 1 P22 P22 BMRB 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING H1 C11 ? bmse000171 1 2 covalent SING H2 C12 ? bmse000171 1 3 covalent SING H3 C13 ? bmse000171 1 4 covalent SING H4 C14 ? bmse000171 1 5 covalent SING H5 C15 ? bmse000171 1 6 covalent SING H6 C17 ? bmse000171 1 7 covalent SING H7 N18 ? bmse000171 1 8 covalent SING H8 N18 ? bmse000171 1 9 covalent SING H9 O20 ? bmse000171 1 10 covalent SING H10 O21 ? bmse000171 1 11 covalent DOUB C11 C12 ? bmse000171 1 12 covalent SING C11 C13 ? bmse000171 1 13 covalent SING C12 C14 ? bmse000171 1 14 covalent DOUB C13 C15 ? bmse000171 1 15 covalent DOUB C14 C16 ? bmse000171 1 16 covalent SING C15 C16 ? bmse000171 1 17 covalent SING C16 C17 ? bmse000171 1 18 covalent SING C17 N18 ? bmse000171 1 19 covalent SING C17 P22 ? bmse000171 1 20 covalent DOUB O19 P22 ? bmse000171 1 21 covalent SING O20 P22 ? bmse000171 1 22 covalent SING O21 P22 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _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_ 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_err _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_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000171 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000171 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/1H/* "Time-domain (raw spectral data)" ? bmse000171 1 1 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/peak_lists/1H.list "Peak lists" ? bmse000171 1 1 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/spectra_png/1H.png "Spectral image" ? bmse000171 1 2 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000171 1 2 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000171 1 2 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000171 1 3 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/13C/* "Time-domain (raw spectral data)" ? bmse000171 1 3 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/peak_lists/13C.list "Peak lists" ? bmse000171 1 3 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/spectra_png/13C.png "Spectral image" ? bmse000171 1 4 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000171 1 4 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/peak_lists/DEPT_90.list "Peak lists" ? bmse000171 1 4 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/spectra_png/DEPT_90.png "Spectral image" ? bmse000171 1 5 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000171 1 5 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/peak_lists/DEPT_135.list "Peak lists" ? bmse000171 1 5 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/spectra_png/DEPT_135.png "Spectral image" ? bmse000171 1 6 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000171 1 6 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000171 1 6 standards/1_amino_1_phenylmethyl_phosphonic_acid/nmr/bmse000171/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000171 1 stop_ save_ 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 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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.Method_ID _Chem_shift_software.Method_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 H1 H 1 7.440 ? ? 4 ? ? ? H1 ? bmse000171 1 2 1 1 1 H1 H 1 7.396 ? ? 4 ? ? ? H1 ? bmse000171 1 3 1 1 1 H2 H 1 7.440 ? ? 4 ? ? ? H2 ? bmse000171 1 4 1 1 1 H2 H 1 7.396 ? ? 4 ? ? ? H2 ? bmse000171 1 5 1 1 1 H3 H 1 7.440 ? ? 4 ? ? ? H3 ? bmse000171 1 6 1 1 1 H3 H 1 7.396 ? ? 4 ? ? ? H3 ? bmse000171 1 7 1 1 1 H4 H 1 7.440 ? ? 4 ? ? ? H4 ? bmse000171 1 8 1 1 1 H4 H 1 7.396 ? ? 4 ? ? ? H4 ? bmse000171 1 9 1 1 1 H5 H 1 7.440 ? ? 4 ? ? ? H5 ? bmse000171 1 10 1 1 1 H5 H 1 7.396 ? ? 4 ? ? ? H5 ? bmse000171 1 11 1 1 1 H6 H 1 4.239 ? ? 1 ? ? ? H6 ? bmse000171 1 12 1 1 1 H6 H 1 4.202 ? ? 1 ? ? ? H6 ? bmse000171 1 13 1 1 1 C11 C 13 131.377 ? ? 4 ? ? ? C11 ? bmse000171 1 14 1 1 1 C11 C 13 131.362 ? ? 4 ? ? ? C11 ? bmse000171 1 15 1 1 1 C11 C 13 130.701 ? ? 4 ? ? ? C11 ? bmse000171 1 16 1 1 1 C11 C 13 130.682 ? ? 4 ? ? ? C11 ? bmse000171 1 17 1 1 1 C11 C 13 130.367 ? ? 4 ? ? ? C11 ? bmse000171 1 18 1 1 1 C11 C 13 130.322 ? ? 4 ? ? ? C11 ? bmse000171 1 19 1 1 1 C12 C 13 131.377 ? ? 4 ? ? ? C12 ? bmse000171 1 20 1 1 1 C12 C 13 131.362 ? ? 4 ? ? ? C12 ? bmse000171 1 21 1 1 1 C12 C 13 130.701 ? ? 4 ? ? ? C12 ? bmse000171 1 22 1 1 1 C12 C 13 130.682 ? ? 4 ? ? ? C12 ? bmse000171 1 23 1 1 1 C12 C 13 130.367 ? ? 4 ? ? ? C12 ? bmse000171 1 24 1 1 1 C12 C 13 130.322 ? ? 4 ? ? ? C12 ? bmse000171 1 25 1 1 1 C13 C 13 131.377 ? ? 4 ? ? ? C13 ? bmse000171 1 26 1 1 1 C13 C 13 131.362 ? ? 4 ? ? ? C13 ? bmse000171 1 27 1 1 1 C13 C 13 130.701 ? ? 4 ? ? ? C13 ? bmse000171 1 28 1 1 1 C13 C 13 130.682 ? ? 4 ? ? ? C13 ? bmse000171 1 29 1 1 1 C13 C 13 130.367 ? ? 4 ? ? ? C13 ? bmse000171 1 30 1 1 1 C13 C 13 130.322 ? ? 4 ? ? ? C13 ? bmse000171 1 31 1 1 1 C14 C 13 131.377 ? ? 4 ? ? ? C14 ? bmse000171 1 32 1 1 1 C14 C 13 131.362 ? ? 4 ? ? ? C14 ? bmse000171 1 33 1 1 1 C14 C 13 130.701 ? ? 4 ? ? ? C14 ? bmse000171 1 34 1 1 1 C14 C 13 130.682 ? ? 4 ? ? ? C14 ? bmse000171 1 35 1 1 1 C14 C 13 130.367 ? ? 4 ? ? ? C14 ? bmse000171 1 36 1 1 1 C14 C 13 130.322 ? ? 4 ? ? ? C14 ? bmse000171 1 37 1 1 1 C15 C 13 131.377 ? ? 4 ? ? ? C15 ? bmse000171 1 38 1 1 1 C15 C 13 131.362 ? ? 4 ? ? ? C15 ? bmse000171 1 39 1 1 1 C15 C 13 130.701 ? ? 4 ? ? ? C15 ? bmse000171 1 40 1 1 1 C15 C 13 130.682 ? ? 4 ? ? ? C15 ? bmse000171 1 41 1 1 1 C15 C 13 130.367 ? ? 4 ? ? ? C15 ? bmse000171 1 42 1 1 1 C15 C 13 130.322 ? ? 4 ? ? ? C15 ? bmse000171 1 43 1 1 1 C16 C 13 137.909 ? ? 1 ? ? ? C16 ? bmse000171 1 44 1 1 1 C16 C 13 137.867 ? ? 1 ? ? ? C16 ? bmse000171 1 45 1 1 1 C17 C 13 58.324 ? ? 1 ? ? ? C17 ? bmse000171 1 46 1 1 1 C17 C 13 57.060 ? ? 1 ? ? ? C17 ? bmse000171 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.440 ? ? ? 1 1 1 1 H1 ? bmse000171 1 1 1 ? ? 7.440 ? ? ? 1 1 1 1 H2 ? bmse000171 1 1 1 ? ? 7.440 ? ? ? 1 1 1 1 H3 ? bmse000171 1 1 1 ? ? 7.440 ? ? ? 1 1 1 1 H4 ? bmse000171 1 1 1 ? ? 7.440 ? ? ? 1 1 1 1 H5 ? bmse000171 1 2 1 ? ? 7.396 ? ? ? 1 1 1 1 H1 ? bmse000171 1 2 1 ? ? 7.396 ? ? ? 1 1 1 1 H2 ? bmse000171 1 2 1 ? ? 7.396 ? ? ? 1 1 1 1 H3 ? bmse000171 1 2 1 ? ? 7.396 ? ? ? 1 1 1 1 H4 ? bmse000171 1 2 1 ? ? 7.396 ? ? ? 1 1 1 1 H5 ? bmse000171 1 3 1 ? ? 4.239 ? ? ? 1 1 1 1 H6 ? bmse000171 1 4 1 ? ? 4.202 ? ? ? 1 1 1 1 H6 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 137.909 ? ? ? 1 1 1 1 C16 ? bmse000171 2 2 1 ? ? 137.867 ? ? ? 1 1 1 1 C16 ? bmse000171 2 3 1 ? ? 131.377 ? ? ? 1 1 1 1 C11 ? bmse000171 2 3 1 ? ? 131.377 ? ? ? 1 1 1 1 C12 ? bmse000171 2 3 1 ? ? 131.377 ? ? ? 1 1 1 1 C13 ? bmse000171 2 3 1 ? ? 131.377 ? ? ? 1 1 1 1 C14 ? bmse000171 2 3 1 ? ? 131.377 ? ? ? 1 1 1 1 C15 ? bmse000171 2 4 1 ? ? 131.362 ? ? ? 1 1 1 1 C11 ? bmse000171 2 4 1 ? ? 131.362 ? ? ? 1 1 1 1 C12 ? bmse000171 2 4 1 ? ? 131.362 ? ? ? 1 1 1 1 C13 ? bmse000171 2 4 1 ? ? 131.362 ? ? ? 1 1 1 1 C14 ? bmse000171 2 4 1 ? ? 131.362 ? ? ? 1 1 1 1 C15 ? bmse000171 2 5 1 ? ? 130.701 ? ? ? 1 1 1 1 C11 ? bmse000171 2 5 1 ? ? 130.701 ? ? ? 1 1 1 1 C12 ? bmse000171 2 5 1 ? ? 130.701 ? ? ? 1 1 1 1 C13 ? bmse000171 2 5 1 ? ? 130.701 ? ? ? 1 1 1 1 C14 ? bmse000171 2 5 1 ? ? 130.701 ? ? ? 1 1 1 1 C15 ? bmse000171 2 6 1 ? ? 130.682 ? ? ? 1 1 1 1 C11 ? bmse000171 2 6 1 ? ? 130.682 ? ? ? 1 1 1 1 C12 ? bmse000171 2 6 1 ? ? 130.682 ? ? ? 1 1 1 1 C13 ? bmse000171 2 6 1 ? ? 130.682 ? ? ? 1 1 1 1 C14 ? bmse000171 2 6 1 ? ? 130.682 ? ? ? 1 1 1 1 C15 ? bmse000171 2 7 1 ? ? 130.367 ? ? ? 1 1 1 1 C11 ? bmse000171 2 7 1 ? ? 130.367 ? ? ? 1 1 1 1 C12 ? bmse000171 2 7 1 ? ? 130.367 ? ? ? 1 1 1 1 C13 ? bmse000171 2 7 1 ? ? 130.367 ? ? ? 1 1 1 1 C14 ? bmse000171 2 7 1 ? ? 130.367 ? ? ? 1 1 1 1 C15 ? bmse000171 2 8 1 ? ? 130.322 ? ? ? 1 1 1 1 C11 ? bmse000171 2 8 1 ? ? 130.322 ? ? ? 1 1 1 1 C12 ? bmse000171 2 8 1 ? ? 130.322 ? ? ? 1 1 1 1 C13 ? bmse000171 2 8 1 ? ? 130.322 ? ? ? 1 1 1 1 C14 ? bmse000171 2 8 1 ? ? 130.322 ? ? ? 1 1 1 1 C15 ? bmse000171 2 9 1 ? ? 58.324 ? ? ? 1 1 1 1 C17 ? bmse000171 2 10 1 ? ? 57.060 ? ? ? 1 1 1 1 C17 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 131.377 ? ? ? 1 1 1 1 C11 ? bmse000171 3 1 1 ? ? 131.377 ? ? ? 1 1 1 1 C12 ? bmse000171 3 1 1 ? ? 131.377 ? ? ? 1 1 1 1 C13 ? bmse000171 3 1 1 ? ? 131.377 ? ? ? 1 1 1 1 C14 ? bmse000171 3 1 1 ? ? 131.377 ? ? ? 1 1 1 1 C15 ? bmse000171 3 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C11 ? bmse000171 3 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C12 ? bmse000171 3 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C13 ? bmse000171 3 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C14 ? bmse000171 3 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C15 ? bmse000171 3 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C11 ? bmse000171 3 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C12 ? bmse000171 3 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C13 ? bmse000171 3 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C14 ? bmse000171 3 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C15 ? bmse000171 3 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C11 ? bmse000171 3 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C12 ? bmse000171 3 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C13 ? bmse000171 3 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C14 ? bmse000171 3 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C15 ? bmse000171 3 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C11 ? bmse000171 3 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C12 ? bmse000171 3 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C13 ? bmse000171 3 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C14 ? bmse000171 3 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C15 ? bmse000171 3 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C11 ? bmse000171 3 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C12 ? bmse000171 3 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C13 ? bmse000171 3 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C14 ? bmse000171 3 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C15 ? bmse000171 3 7 1 ? ? 58.324 ? ? ? 1 1 1 1 C17 ? bmse000171 3 8 1 ? ? 57.060 ? ? ? 1 1 1 1 C17 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 131.378 ? ? ? 1 1 1 1 C11 ? bmse000171 4 1 1 ? ? 131.378 ? ? ? 1 1 1 1 C12 ? bmse000171 4 1 1 ? ? 131.378 ? ? ? 1 1 1 1 C13 ? bmse000171 4 1 1 ? ? 131.378 ? ? ? 1 1 1 1 C14 ? bmse000171 4 1 1 ? ? 131.378 ? ? ? 1 1 1 1 C15 ? bmse000171 4 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C11 ? bmse000171 4 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C12 ? bmse000171 4 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C13 ? bmse000171 4 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C14 ? bmse000171 4 2 1 ? ? 131.362 ? ? ? 1 1 1 1 C15 ? bmse000171 4 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C11 ? bmse000171 4 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C12 ? bmse000171 4 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C13 ? bmse000171 4 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C14 ? bmse000171 4 3 1 ? ? 130.701 ? ? ? 1 1 1 1 C15 ? bmse000171 4 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C11 ? bmse000171 4 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C12 ? bmse000171 4 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C13 ? bmse000171 4 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C14 ? bmse000171 4 4 1 ? ? 130.682 ? ? ? 1 1 1 1 C15 ? bmse000171 4 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C11 ? bmse000171 4 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C12 ? bmse000171 4 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C13 ? bmse000171 4 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C14 ? bmse000171 4 5 1 ? ? 130.367 ? ? ? 1 1 1 1 C15 ? bmse000171 4 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C11 ? bmse000171 4 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C12 ? bmse000171 4 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C13 ? bmse000171 4 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C14 ? bmse000171 4 6 1 ? ? 130.322 ? ? ? 1 1 1 1 C15 ? bmse000171 4 7 1 ? ? 58.324 ? ? ? 1 1 1 1 C17 ? bmse000171 4 8 1 ? ? 57.060 ? ? ? 1 1 1 1 C17 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.3141 ? ? ? 1 1 1 1 H1 ? bmse000171 5 1 1 ? ? 7.3141 ? ? ? 1 1 1 1 H2 ? bmse000171 5 1 1 ? ? 7.3141 ? ? ? 1 1 1 1 H3 ? bmse000171 5 1 1 ? ? 7.3141 ? ? ? 1 1 1 1 H4 ? bmse000171 5 1 1 ? ? 7.3141 ? ? ? 1 1 1 1 H5 ? bmse000171 5 1 2 ? ? 131.359 ? ? ? 1 1 1 1 C11 ? bmse000171 5 1 2 ? ? 131.359 ? ? ? 1 1 1 1 C12 ? bmse000171 5 1 2 ? ? 131.359 ? ? ? 1 1 1 1 C13 ? bmse000171 5 1 2 ? ? 131.359 ? ? ? 1 1 1 1 C14 ? bmse000171 5 1 2 ? ? 131.359 ? ? ? 1 1 1 1 C15 ? bmse000171 5 2 1 ? ? 7.2797 ? ? ? 1 1 1 1 H1 ? bmse000171 5 2 1 ? ? 7.2797 ? ? ? 1 1 1 1 H2 ? bmse000171 5 2 1 ? ? 7.2797 ? ? ? 1 1 1 1 H3 ? bmse000171 5 2 1 ? ? 7.2797 ? ? ? 1 1 1 1 H4 ? bmse000171 5 2 1 ? ? 7.2797 ? ? ? 1 1 1 1 H5 ? bmse000171 5 2 2 ? ? 130.668 ? ? ? 1 1 1 1 C11 ? bmse000171 5 2 2 ? ? 130.668 ? ? ? 1 1 1 1 C12 ? bmse000171 5 2 2 ? ? 130.668 ? ? ? 1 1 1 1 C13 ? bmse000171 5 2 2 ? ? 130.668 ? ? ? 1 1 1 1 C14 ? bmse000171 5 2 2 ? ? 130.668 ? ? ? 1 1 1 1 C15 ? bmse000171 5 3 1 ? ? 7.3339 ? ? ? 1 1 1 1 H1 ? bmse000171 5 3 1 ? ? 7.3339 ? ? ? 1 1 1 1 H2 ? bmse000171 5 3 1 ? ? 7.3339 ? ? ? 1 1 1 1 H3 ? bmse000171 5 3 1 ? ? 7.3339 ? ? ? 1 1 1 1 H4 ? bmse000171 5 3 1 ? ? 7.3339 ? ? ? 1 1 1 1 H5 ? bmse000171 5 3 2 ? ? 130.297 ? ? ? 1 1 1 1 C11 ? bmse000171 5 3 2 ? ? 130.297 ? ? ? 1 1 1 1 C12 ? bmse000171 5 3 2 ? ? 130.297 ? ? ? 1 1 1 1 C13 ? bmse000171 5 3 2 ? ? 130.297 ? ? ? 1 1 1 1 C14 ? bmse000171 5 3 2 ? ? 130.297 ? ? ? 1 1 1 1 C15 ? bmse000171 5 4 1 ? ? 4.0871 ? ? ? 1 1 1 1 H6 ? bmse000171 5 4 2 ? ? 58.323 ? ? ? 1 1 1 1 C17 ? bmse000171 5 5 1 ? ? 4.125 ? ? ? 1 1 1 1 H6 ? bmse000171 5 5 2 ? ? 57.042 ? ? ? 1 1 1 1 C17 ? bmse000171 5 stop_ save_