data_bmse000247 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000247 _Entry.Title D_glucosamine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _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/BMSE000247 _Entry.BMRB_internal_directory_name D_glucosamine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000247 2 Ian Lewis ? bmse000247 3 Mark Anderson E. bmse000247 4 John Markley L. bmse000247 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 bmse000247 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' bmse000247 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000247 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000247 4 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000247 5 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000247 6 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000247 7 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000247 8 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000247 9 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000247 10 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000247 11 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000247 12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000247 13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000247 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000247 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000247 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000247 17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000247 18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 111677736 to database loop' bmse000247 19 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000247 20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000247 21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000247 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000247 _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. bmse000247 1 2 T. Barrett T. ? bmse000247 1 3 D. Benson D. A. bmse000247 1 4 S. Bryant S. H. bmse000247 1 5 K. Canese K. ? bmse000247 1 6 V. Chetvenin V. ? bmse000247 1 7 D. Church D. M. bmse000247 1 8 M. DiCuccio M. ? bmse000247 1 9 R. Edgar R. ? bmse000247 1 10 S. Federhen S. ? bmse000247 1 11 L. Geer L. Y. bmse000247 1 12 W. Helmberg W. ? bmse000247 1 13 Y. Kapustin Y. ? bmse000247 1 14 D. Kenton D. L. bmse000247 1 15 O. Khovayko O. ? bmse000247 1 16 D. Lipman D. J. bmse000247 1 17 T. Madden T. L. bmse000247 1 18 D. Maglott D. R. bmse000247 1 19 J. Ostell J. ? bmse000247 1 20 K. Pruitt K. D. bmse000247 1 21 G. Schuler G. D. bmse000247 1 22 L. Schriml L. M. bmse000247 1 23 E. Sequeira E. ? bmse000247 1 24 S. Sherry S. T. bmse000247 1 25 K. Sirotkin K. ? bmse000247 1 26 A. Souvorov A. ? bmse000247 1 27 G. Starchenko G. ? bmse000247 1 28 T. Suzek T. O. bmse000247 1 29 R. Tatusov R. ? bmse000247 1 30 T. Tatusova T. A. bmse000247 1 31 L. Bagner L. ? bmse000247 1 32 E. Yaschenko E. ? bmse000247 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000247 _Assembly.ID 1 _Assembly.Name D-Glucosamine _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 D_glucosamine 1 $D_glucosamine yes native no no bmse000247 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_glucosamine _Entity.Sf_category entity _Entity.Sf_framecode D_glucosamine _Entity.Entry_ID bmse000247 _Entity.ID 1 _Entity.Name D-Glucosamine _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 bmse000247 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 bmse000247 _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 $D_glucosamine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000247 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 bmse000247 _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 $D_glucosamine 'chemical synthesis' bmse000247 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 bmse000247 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Glucosamine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O5' _Chem_comp.Formula_weight 179.1711200000 _Chem_comp.Formula_mono_iso_wt_nat 179.079372533 _Chem_comp.Formula_mono_iso_wt_13C 185.09950156 _Chem_comp.Formula_mono_iso_wt_15N 180.076407426 _Chem_comp.Formula_mono_iso_wt_13C_15N 186.096536453 _Chem_comp.Image_file_name bmse000247.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000247.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 D-Glucosamine synonym bmse000247 1 'D-Glucose, 2-amino-2-deoxy-' synonym bmse000247 1 GLUCOSAMINE synonym bmse000247 1 beta-D-Glucosamine synonym bmse000247 1 2-Amino-2-deoxyglucose synonym bmse000247 1 Chitosamine synonym bmse000247 1 2-Amino-2-deoxy-D-glucose synonym bmse000247 1 'Glucosamine [USAN:INN]' synonym bmse000247 1 2-Amino-2-deoxy-beta-D-glucopyranose synonym bmse000247 1 'Glucosaminum [INN-Latin]' synonym bmse000247 1 'Glucosamina [INN-Spanish]' synonym bmse000247 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/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 ; INCHI na na bmse000247 1 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 INCHI ALATIS 3.003 bmse000247 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 (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol IUPAC bmse000247 1 (2R,3R,4R,5S,6R)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol IUPAC_TRADITIONAL bmse000247 1 (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol IUPAC_CAS bmse000247 1 (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol IUPAC_OPENEYE bmse000247 1 (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol IUPAC_SYSTEMATIC bmse000247 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O bmse000247 1 canonical C(C1C(C(C(C(O1)O)N)O)O)O bmse000247 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 C5 C 3.4030 0.9050 1 bmse000247 1 C3 C 4.2690 1.4050 2 bmse000247 1 C6 C 5.1350 0.9050 3 bmse000247 1 O12 O 5.1350 -0.0950 4 bmse000247 1 C2 C 4.2690 -0.5950 5 bmse000247 1 C4 C 3.4030 -0.0950 6 bmse000247 1 C1 C 4.2690 -1.5950 7 bmse000247 1 O8 O 5.1350 -2.0950 8 bmse000247 1 O10 O 2.5369 1.4050 9 bmse000247 1 O9 O 2.5369 -0.5950 10 bmse000247 1 N7 N 4.2690 2.4050 11 bmse000247 1 O11 O 6.0010 1.4050 12 bmse000247 1 H18 H 3.4030 1.5250 13 bmse000247 1 H16 H 4.8059 1.7150 14 bmse000247 1 H19 H 5.1350 1.5250 15 bmse000247 1 H15 H 4.8059 -0.9050 16 bmse000247 1 H17 H 2.8660 0.2150 17 bmse000247 1 H13 H 3.6584 -1.4873 18 bmse000247 1 H14 H 4.0569 -2.1776 19 bmse000247 1 H22 H 5.1350 -2.7150 20 bmse000247 1 H24 H 2.0000 1.0950 21 bmse000247 1 H23 H 2.5369 -1.2150 22 bmse000247 1 H20 H 4.8059 2.7150 23 bmse000247 1 H21 H 3.7321 2.7150 24 bmse000247 1 H25 H 6.5380 1.0950 25 bmse000247 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C5 C1 BMRB bmse000247 1 C3 C2 BMRB bmse000247 1 C6 C3 BMRB bmse000247 1 O12 O4 BMRB bmse000247 1 C2 C5 BMRB bmse000247 1 C4 C6 BMRB bmse000247 1 C1 C7 BMRB bmse000247 1 O8 O8 BMRB bmse000247 1 O10 O9 BMRB bmse000247 1 O9 O10 BMRB bmse000247 1 N7 N11 BMRB bmse000247 1 O11 O12 BMRB bmse000247 1 H18 H13 BMRB bmse000247 1 H16 H14 BMRB bmse000247 1 H19 H15 BMRB bmse000247 1 H15 H16 BMRB bmse000247 1 H17 H17 BMRB bmse000247 1 H13 H18 BMRB bmse000247 1 H14 H19 BMRB bmse000247 1 H22 H20 BMRB bmse000247 1 H24 H21 BMRB bmse000247 1 H23 H22 BMRB bmse000247 1 H20 H23 BMRB bmse000247 1 H21 H24 BMRB bmse000247 1 H25 H25 BMRB bmse000247 1 C5 C5 ALATIS bmse000247 1 C3 C3 ALATIS bmse000247 1 C6 C6 ALATIS bmse000247 1 O12 O12 ALATIS bmse000247 1 C2 C2 ALATIS bmse000247 1 C4 C4 ALATIS bmse000247 1 C1 C1 ALATIS bmse000247 1 O8 O8 ALATIS bmse000247 1 O10 O10 ALATIS bmse000247 1 O9 O9 ALATIS bmse000247 1 N7 N7 ALATIS bmse000247 1 O11 O11 ALATIS bmse000247 1 H18 H18 ALATIS bmse000247 1 H16 H16 ALATIS bmse000247 1 H19 H19 ALATIS bmse000247 1 H15 H15 ALATIS bmse000247 1 H17 H17 ALATIS bmse000247 1 H13 H13 ALATIS bmse000247 1 H14 H14 ALATIS bmse000247 1 H22 H22 ALATIS bmse000247 1 H24 H24 ALATIS bmse000247 1 H23 H23 ALATIS bmse000247 1 H20 H20 ALATIS bmse000247 1 H21 H21 ALATIS bmse000247 1 H25 H25 ALATIS bmse000247 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 C5 C3 bmse000247 1 2 covalent SING C5 C4 bmse000247 1 3 covalent SING C5 O10 bmse000247 1 4 covalent SING C5 H18 bmse000247 1 5 covalent SING C3 C6 bmse000247 1 6 covalent SING C3 N7 bmse000247 1 7 covalent SING C3 H16 bmse000247 1 8 covalent SING C6 O12 bmse000247 1 9 covalent SING C6 O11 bmse000247 1 10 covalent SING C6 H19 bmse000247 1 11 covalent SING O12 C2 bmse000247 1 12 covalent SING C2 C4 bmse000247 1 13 covalent SING C2 C1 bmse000247 1 14 covalent SING C2 H15 bmse000247 1 15 covalent SING C4 O9 bmse000247 1 16 covalent SING C4 H17 bmse000247 1 17 covalent SING C1 O8 bmse000247 1 18 covalent SING C1 H13 bmse000247 1 19 covalent SING C1 H14 bmse000247 1 20 covalent SING O8 H22 bmse000247 1 21 covalent SING O10 H24 bmse000247 1 22 covalent SING O9 H23 bmse000247 1 23 covalent SING N7 H20 bmse000247 1 24 covalent SING N7 H21 bmse000247 1 25 covalent SING O11 H25 bmse000247 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 111677736 sid D-Glucosamine 'matching entry' bmse000247 1 no PubChem 10546 sid D-Glucosamine 'matching entry' bmse000247 1 no PubChem 161872 sid D-Glucosamine 'matching entry' bmse000247 1 no PubChem 18897 cid D-Glucosamine 'matching entry' bmse000247 1 no PubChem 3623 sid D-Glucosamine 'matching entry' bmse000247 1 no PubChem 439213 cid D-Glucosamine 'matching entry' bmse000247 1 no KEGG C00329 'compound ID' D-Glucosamine 'matching entry' bmse000247 1 no 'CAS Registry' 3416-24-8 'registry number' D-Glucosamine 'matching entry' bmse000247 1 no 'CAS Registry' 2351-15-7 'registry number' D-Glucosamine 'matching entry' bmse000247 1 no 'CAS Registry' 58-87-7 'registry number' D-Glucosamine 'matching entry' bmse000247 1 no 'CAS Registry' 58267-75-7 'registry number' D-Glucosamine 'matching entry' bmse000247 1 no CHEBI 17315 ? D-Glucosamine 'matching entry' bmse000247 1 no EINECS 222-311-2 ? D-Glucosamine 'matching entry' bmse000247 1 no 'Beilstein Handbook Reference' 4-04-00-02017 ? D-Glucosamine 'matching entry' bmse000247 1 no PDB GCS 'Chemical Component' D-Glucosamine 'matching entry' bmse000247 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 bmse000247 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000247 _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 D-Glucosamine 'natural abundance' 1 $D_glucosamine Solute 100 mM Acros 'D-Glucosamine hydrochloride' 119900100 bmse000247 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000247 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000247 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000247 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000247 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 bmse000247 _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 bmse000247 1 temperature 298 K bmse000247 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000247 _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' bmse000247 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000247 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000247 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000247 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000247 2 Processing bmse000247 2 'Data analysis' bmse000247 2 'Peak picking' bmse000247 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000247 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000247 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000247 3 'Peak picking' bmse000247 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 bmse000247 _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 bmse000247 _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 bmse000247 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000247 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' bmse000247 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000247 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000247 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000247 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000247 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 bmse000247 _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 bmse000247 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000247 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 bmse000247 _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 bmse000247 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 bmse000247 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000247 1 2 bmse000247 1 3 bmse000247 1 4 bmse000247 1 5 bmse000247 1 6 bmse000247 1 7 bmse000247 1 8 bmse000247 1 9 bmse000247 1 10 bmse000247 1 11 bmse000247 1 12 bmse000247 1 13 bmse000247 1 14 bmse000247 1 15 bmse000247 1 16 bmse000247 1 17 bmse000247 1 18 bmse000247 1 19 bmse000247 1 20 bmse000247 1 21 bmse000247 1 22 bmse000247 1 23 bmse000247 1 24 bmse000247 1 25 bmse000247 1 26 bmse000247 1 27 bmse000247 1 28 bmse000247 1 29 bmse000247 1 30 bmse000247 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 10.64 Height bmse000247 1 2 10.77 Height bmse000247 1 3 15.87 Height bmse000247 1 4 4.06 Height bmse000247 1 5 9.30 Height bmse000247 1 6 11.77 Height bmse000247 1 7 12.50 Height bmse000247 1 8 6.55 Height bmse000247 1 9 8.21 Height bmse000247 1 10 6.62 Height bmse000247 1 11 3.72 Height bmse000247 1 12 5.75 Height bmse000247 1 13 4.91 Height bmse000247 1 14 3.02 Height bmse000247 1 15 3.29 Height bmse000247 1 16 3.24 Height bmse000247 1 17 5.40 Height bmse000247 1 18 4.50 Height bmse000247 1 19 1.81 Height bmse000247 1 20 8.58 Height bmse000247 1 21 10.47 Height bmse000247 1 22 7.71 Height bmse000247 1 23 2.18 Height bmse000247 1 24 6.05 Height bmse000247 1 25 6.07 Height bmse000247 1 26 5.61 Height bmse000247 1 27 5.54 Height bmse000247 1 28 4.02 Height bmse000247 1 29 5.03 Height bmse000247 1 30 3.62 Height bmse000247 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 5.4155 bmse000247 1 2 1 5.4068 bmse000247 1 3 1 4.8351 bmse000247 1 4 1 3.9110 bmse000247 1 5 1 3.8842 bmse000247 1 6 1 3.8605 bmse000247 1 7 1 3.8315 bmse000247 1 8 1 3.8124 bmse000247 1 9 1 3.7991 bmse000247 1 10 1 3.7861 bmse000247 1 11 1 3.7680 bmse000247 1 12 1 3.7585 bmse000247 1 13 1 3.7453 bmse000247 1 14 1 3.7281 bmse000247 1 15 1 3.7144 bmse000247 1 16 1 3.6169 bmse000247 1 17 1 3.5949 bmse000247 1 18 1 3.5694 bmse000247 1 19 1 3.5165 bmse000247 1 20 1 3.4900 bmse000247 1 21 1 3.4650 bmse000247 1 22 1 3.4385 bmse000247 1 23 1 3.4135 bmse000247 1 24 1 3.2157 bmse000247 1 25 1 3.2068 bmse000247 1 26 1 3.1894 bmse000247 1 27 1 3.1804 bmse000247 1 28 1 2.8831 bmse000247 1 29 1 2.8618 bmse000247 1 30 1 2.8363 bmse000247 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000247 _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 2 _Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY' _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 bmse000247 2 2 H 1 'Full H' 1320.43706466841 bmse000247 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 1 $software_1 bmse000247 2 3 $software_3 bmse000247 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000247 2 2 bmse000247 2 3 bmse000247 2 4 bmse000247 2 5 bmse000247 2 6 bmse000247 2 7 bmse000247 2 8 bmse000247 2 9 bmse000247 2 10 bmse000247 2 11 bmse000247 2 12 bmse000247 2 13 bmse000247 2 14 bmse000247 2 15 bmse000247 2 16 bmse000247 2 17 bmse000247 2 18 bmse000247 2 19 bmse000247 2 20 bmse000247 2 21 bmse000247 2 22 bmse000247 2 23 bmse000247 2 24 bmse000247 2 25 bmse000247 2 26 bmse000247 2 27 bmse000247 2 28 bmse000247 2 29 bmse000247 2 30 bmse000247 2 31 bmse000247 2 32 bmse000247 2 33 bmse000247 2 34 bmse000247 2 35 bmse000247 2 36 bmse000247 2 37 bmse000247 2 38 bmse000247 2 39 bmse000247 2 40 bmse000247 2 41 bmse000247 2 42 bmse000247 2 43 bmse000247 2 44 bmse000247 2 45 bmse000247 2 46 bmse000247 2 47 bmse000247 2 48 bmse000247 2 49 bmse000247 2 50 bmse000247 2 51 bmse000247 2 52 bmse000247 2 53 bmse000247 2 54 bmse000247 2 55 bmse000247 2 56 bmse000247 2 57 bmse000247 2 58 bmse000247 2 59 bmse000247 2 60 bmse000247 2 61 bmse000247 2 62 bmse000247 2 63 bmse000247 2 64 bmse000247 2 65 bmse000247 2 66 bmse000247 2 67 bmse000247 2 68 bmse000247 2 69 bmse000247 2 70 bmse000247 2 71 bmse000247 2 72 bmse000247 2 73 bmse000247 2 74 bmse000247 2 75 bmse000247 2 76 bmse000247 2 77 bmse000247 2 78 bmse000247 2 79 bmse000247 2 80 bmse000247 2 81 bmse000247 2 82 bmse000247 2 83 bmse000247 2 84 bmse000247 2 85 bmse000247 2 86 bmse000247 2 87 bmse000247 2 88 bmse000247 2 89 bmse000247 2 90 bmse000247 2 91 bmse000247 2 92 bmse000247 2 93 bmse000247 2 94 bmse000247 2 95 bmse000247 2 96 bmse000247 2 97 bmse000247 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 5.856432e+06 Height bmse000247 2 1 3.734536e+07 Volume bmse000247 2 2 7.559451e+05 Height bmse000247 2 2 6.220087e+06 Volume bmse000247 2 3 2.632483e+05 Height bmse000247 2 3 4.878519e+05 Volume bmse000247 2 4 8.659112e+05 Height bmse000247 2 4 6.019821e+06 Volume bmse000247 2 5 2.117368e+05 Height bmse000247 2 5 4.066216e+05 Volume bmse000247 2 6 4.190227e+05 Height bmse000247 2 6 4.165598e+05 Volume bmse000247 2 7 1.083103e+06 Height bmse000247 2 7 8.149630e+06 Volume bmse000247 2 8 8.023526e+05 Height bmse000247 2 8 8.528235e+06 Volume bmse000247 2 9 5.996919e+05 Height bmse000247 2 9 3.521600e+06 Volume bmse000247 2 10 3.036947e+05 Height bmse000247 2 10 8.728701e+05 Volume bmse000247 2 11 5.303124e+05 Height bmse000247 2 11 4.089671e+06 Volume bmse000247 2 12 2.040660e+05 Height bmse000247 2 12 1.930757e+05 Volume bmse000247 2 13 1.164065e+06 Height bmse000247 2 13 7.629043e+06 Volume bmse000247 2 14 9.192849e+05 Height bmse000247 2 14 6.949516e+06 Volume bmse000247 2 15 6.142132e+05 Height bmse000247 2 15 2.685959e+06 Volume bmse000247 2 16 4.495556e+05 Height bmse000247 2 16 5.191397e+06 Volume bmse000247 2 17 8.608679e+07 Height bmse000247 2 17 4.983937e+08 Volume bmse000247 2 18 1.953918e+05 Height bmse000247 2 18 1.924032e+05 Volume bmse000247 2 19 2.026685e+06 Height bmse000247 2 19 1.261321e+07 Volume bmse000247 2 20 3.990601e+05 Height bmse000247 2 20 2.309529e+06 Volume bmse000247 2 21 3.394893e+06 Height bmse000247 2 21 3.284782e+07 Volume bmse000247 2 22 1.081961e+06 Height bmse000247 2 22 6.444175e+06 Volume bmse000247 2 23 9.092551e+05 Height bmse000247 2 23 1.059936e+07 Volume bmse000247 2 24 5.148098e+06 Height bmse000247 2 24 5.013231e+07 Volume bmse000247 2 25 1.198151e+06 Height bmse000247 2 25 1.040363e+07 Volume bmse000247 2 26 1.405987e+06 Height bmse000247 2 26 1.419310e+07 Volume bmse000247 2 27 2.763812e+05 Height bmse000247 2 27 2.715052e+05 Volume bmse000247 2 28 1.751866e+06 Height bmse000247 2 28 1.386995e+07 Volume bmse000247 2 29 1.251020e+06 Height bmse000247 2 29 9.734273e+06 Volume bmse000247 2 30 5.280098e+06 Height bmse000247 2 30 6.067254e+07 Volume bmse000247 2 31 9.486306e+05 Height bmse000247 2 31 1.506770e+07 Volume bmse000247 2 32 6.568034e+05 Height bmse000247 2 32 9.619167e+06 Volume bmse000247 2 33 2.951602e+06 Height bmse000247 2 33 4.865319e+07 Volume bmse000247 2 34 2.581686e+06 Height bmse000247 2 34 4.782068e+07 Volume bmse000247 2 35 7.543244e+05 Height bmse000247 2 35 1.279975e+07 Volume bmse000247 2 36 5.119631e+05 Height bmse000247 2 36 1.101033e+07 Volume bmse000247 2 37 4.625944e+05 Height bmse000247 2 37 4.317623e+06 Volume bmse000247 2 38 1.486812e+06 Height bmse000247 2 38 1.997267e+07 Volume bmse000247 2 39 3.486137e+05 Height bmse000247 2 39 3.763306e+06 Volume bmse000247 2 40 4.834453e+05 Height bmse000247 2 40 1.573526e+06 Volume bmse000247 2 41 3.373837e+05 Height bmse000247 2 41 1.558942e+06 Volume bmse000247 2 42 2.093588e+05 Height bmse000247 2 42 2.037882e+05 Volume bmse000247 2 43 1.196251e+06 Height bmse000247 2 43 7.515828e+06 Volume bmse000247 2 44 2.655928e+05 Height bmse000247 2 44 4.921907e+05 Volume bmse000247 2 45 2.732430e+05 Height bmse000247 2 45 8.527844e+05 Volume bmse000247 2 46 4.634361e+05 Height bmse000247 2 46 3.126832e+06 Volume bmse000247 2 47 7.981502e+05 Height bmse000247 2 47 7.578178e+06 Volume bmse000247 2 48 5.554154e+05 Height bmse000247 2 48 2.898007e+06 Volume bmse000247 2 49 8.058209e+05 Height bmse000247 2 49 4.308545e+06 Volume bmse000247 2 50 2.095191e+05 Height bmse000247 2 50 2.086123e+05 Volume bmse000247 2 51 3.272588e+05 Height bmse000247 2 51 1.332518e+06 Volume bmse000247 2 52 5.202277e+05 Height bmse000247 2 52 3.785590e+06 Volume bmse000247 2 53 3.748792e+05 Height bmse000247 2 53 1.540275e+06 Volume bmse000247 2 54 1.931012e+05 Height bmse000247 2 54 1.918264e+05 Volume bmse000247 2 55 2.983928e+05 Height bmse000247 2 55 5.184949e+06 Volume bmse000247 2 56 5.936452e+05 Height bmse000247 2 56 5.528806e+06 Volume bmse000247 2 57 1.389373e+06 Height bmse000247 2 57 1.569536e+07 Volume bmse000247 2 58 2.730032e+05 Height bmse000247 2 58 4.878646e+05 Volume bmse000247 2 59 1.175433e+06 Height bmse000247 2 59 1.853798e+07 Volume bmse000247 2 60 2.755416e+05 Height bmse000247 2 60 1.671988e+06 Volume bmse000247 2 61 4.660787e+05 Height bmse000247 2 61 4.201722e+06 Volume bmse000247 2 62 7.145732e+05 Height bmse000247 2 62 4.022382e+06 Volume bmse000247 2 63 4.544784e+05 Height bmse000247 2 63 2.319396e+06 Volume bmse000247 2 64 2.770632e+06 Height bmse000247 2 64 3.406437e+07 Volume bmse000247 2 65 1.229292e+06 Height bmse000247 2 65 1.337462e+07 Volume bmse000247 2 66 5.778499e+05 Height bmse000247 2 66 4.044132e+06 Volume bmse000247 2 67 2.947071e+05 Height bmse000247 2 67 9.659548e+05 Volume bmse000247 2 68 4.462768e+05 Height bmse000247 2 68 1.764326e+06 Volume bmse000247 2 69 1.477226e+06 Height bmse000247 2 69 2.047797e+07 Volume bmse000247 2 70 1.232587e+06 Height bmse000247 2 70 1.296643e+07 Volume bmse000247 2 71 3.432741e+05 Height bmse000247 2 71 1.114112e+06 Volume bmse000247 2 72 7.201927e+05 Height bmse000247 2 72 6.933188e+06 Volume bmse000247 2 73 5.700961e+05 Height bmse000247 2 73 4.270644e+06 Volume bmse000247 2 74 3.699700e+05 Height bmse000247 2 74 3.312847e+06 Volume bmse000247 2 75 2.891842e+05 Height bmse000247 2 75 1.881251e+06 Volume bmse000247 2 76 3.838664e+05 Height bmse000247 2 76 4.555961e+06 Volume bmse000247 2 77 2.364253e+05 Height bmse000247 2 77 4.507844e+05 Volume bmse000247 2 78 2.240022e+05 Height bmse000247 2 78 4.133514e+05 Volume bmse000247 2 79 1.703320e+06 Height bmse000247 2 79 1.791481e+07 Volume bmse000247 2 80 4.221545e+05 Height bmse000247 2 80 2.010246e+06 Volume bmse000247 2 81 1.129184e+06 Height bmse000247 2 81 8.334676e+06 Volume bmse000247 2 82 2.232844e+05 Height bmse000247 2 82 2.194395e+05 Volume bmse000247 2 83 1.734801e+06 Height bmse000247 2 83 1.947693e+07 Volume bmse000247 2 84 3.851371e+05 Height bmse000247 2 84 2.235196e+06 Volume bmse000247 2 85 1.202298e+06 Height bmse000247 2 85 1.162098e+07 Volume bmse000247 2 86 4.301075e+05 Height bmse000247 2 86 1.385568e+06 Volume bmse000247 2 87 3.513422e+05 Height bmse000247 2 87 1.090030e+06 Volume bmse000247 2 88 3.884371e+05 Height bmse000247 2 88 1.667535e+06 Volume bmse000247 2 89 5.413207e+05 Height bmse000247 2 89 3.437916e+06 Volume bmse000247 2 90 8.499140e+05 Height bmse000247 2 90 4.903808e+06 Volume bmse000247 2 91 7.014612e+05 Height bmse000247 2 91 4.890816e+06 Volume bmse000247 2 92 7.224893e+05 Height bmse000247 2 92 5.989752e+06 Volume bmse000247 2 93 1.084452e+06 Height bmse000247 2 93 7.856044e+06 Volume bmse000247 2 94 4.735166e+05 Height bmse000247 2 94 1.929331e+06 Volume bmse000247 2 95 3.910558e+05 Height bmse000247 2 95 2.103944e+06 Volume bmse000247 2 96 4.132509e+05 Height bmse000247 2 96 2.436113e+06 Volume bmse000247 2 97 6.355926e+05 Height bmse000247 2 97 4.017274e+06 Volume bmse000247 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Line_width_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.426 2.101 bmse000247 2 1 2 5.416 3.532 bmse000247 2 2 1 3.851 2.826 bmse000247 2 2 2 5.416 3.152 bmse000247 2 3 1 3.475 2.621 bmse000247 2 3 2 5.416 3.008 bmse000247 2 4 1 3.206 2.384 bmse000247 2 4 2 5.416 3.374 bmse000247 2 5 1 4.749 1.641 bmse000247 2 5 2 4.856 4.518 bmse000247 2 6 1 4.857 1.869 bmse000247 2 6 2 4.841 1.940 bmse000247 2 7 1 3.599 2.921 bmse000247 2 7 2 4.841 2.375 bmse000247 2 8 1 3.485 3.770 bmse000247 2 8 2 4.840 2.285 bmse000247 2 9 1 2.867 2.710 bmse000247 2 9 2 4.841 2.404 bmse000247 2 10 1 4.749 1.650 bmse000247 2 10 2 4.832 3.700 bmse000247 2 11 1 2.869 2.558 bmse000247 2 11 2 4.822 2.810 bmse000247 2 12 1 3.755 3.534 bmse000247 2 12 2 4.819 1.875 bmse000247 2 13 1 3.600 2.652 bmse000247 2 13 2 4.820 2.463 bmse000247 2 14 1 3.472 3.474 bmse000247 2 14 2 4.820 2.215 bmse000247 2 15 1 3.831 1.761 bmse000247 2 15 2 4.812 3.522 bmse000247 2 16 1 5.143 4.192 bmse000247 2 16 2 4.807 1.888 bmse000247 2 17 1 4.815 2.374 bmse000247 2 17 2 4.808 2.752 bmse000247 2 18 1 3.904 1.940 bmse000247 2 18 2 4.793 1.996 bmse000247 2 19 1 3.907 2.534 bmse000247 2 19 2 3.918 2.625 bmse000247 2 20 1 3.489 3.983 bmse000247 2 20 2 3.918 2.380 bmse000247 2 21 1 3.897 2.862 bmse000247 2 21 2 3.888 3.223 bmse000247 2 22 1 3.751 2.596 bmse000247 2 22 2 3.885 2.402 bmse000247 2 23 1 3.480 3.250 bmse000247 2 23 2 3.886 3.292 bmse000247 2 24 1 3.852 3.083 bmse000247 2 24 2 3.866 2.935 bmse000247 2 25 1 3.474 2.763 bmse000247 2 25 2 3.867 2.898 bmse000247 2 26 1 3.205 2.386 bmse000247 2 26 2 3.866 3.576 bmse000247 2 27 1 5.424 1.777 bmse000247 2 27 2 3.845 2.183 bmse000247 2 28 1 3.474 2.659 bmse000247 2 28 2 3.841 3.035 bmse000247 2 29 1 3.206 2.352 bmse000247 2 29 2 3.841 3.507 bmse000247 2 30 1 3.844 3.356 bmse000247 2 30 2 3.834 3.451 bmse000247 2 31 1 3.474 2.669 bmse000247 2 31 2 3.819 3.572 bmse000247 2 32 1 3.205 2.365 bmse000247 2 32 2 3.818 3.955 bmse000247 2 33 1 3.810 3.404 bmse000247 2 33 2 3.800 4.100 bmse000247 2 34 1 3.772 3.079 bmse000247 2 34 2 3.761 4.961 bmse000247 2 35 1 3.900 2.226 bmse000247 2 35 2 3.756 7.499 bmse000247 2 36 1 3.484 3.004 bmse000247 2 36 2 3.757 8.893 bmse000247 2 37 1 3.897 2.328 bmse000247 2 37 2 3.718 4.672 bmse000247 2 38 1 3.750 2.788 bmse000247 2 38 2 3.722 3.703 bmse000247 2 39 1 3.489 3.209 bmse000247 2 39 2 3.722 3.834 bmse000247 2 40 1 4.837 2.414 bmse000247 2 40 2 3.622 2.560 bmse000247 2 41 1 3.486 3.588 bmse000247 2 41 2 3.622 2.367 bmse000247 2 42 1 2.867 2.727 bmse000247 2 42 2 3.622 2.384 bmse000247 2 43 1 4.837 2.359 bmse000247 2 43 2 3.599 2.817 bmse000247 2 44 1 3.904 2.513 bmse000247 2 44 2 3.599 2.879 bmse000247 2 45 1 3.750 2.804 bmse000247 2 45 2 3.598 2.785 bmse000247 2 46 1 3.599 2.930 bmse000247 2 46 2 3.598 2.589 bmse000247 2 47 1 3.484 3.665 bmse000247 2 47 2 3.599 2.572 bmse000247 2 48 1 2.866 2.625 bmse000247 2 48 2 3.599 2.719 bmse000247 2 49 1 4.837 2.373 bmse000247 2 49 2 3.575 2.746 bmse000247 2 50 1 3.750 2.837 bmse000247 2 50 2 3.574 2.670 bmse000247 2 51 1 3.598 2.975 bmse000247 2 51 2 3.574 2.528 bmse000247 2 52 1 3.482 3.771 bmse000247 2 52 2 3.575 2.497 bmse000247 2 53 1 2.866 2.639 bmse000247 2 53 2 3.575 2.688 bmse000247 2 54 1 3.749 2.533 bmse000247 2 54 2 3.522 4.143 bmse000247 2 55 1 3.490 3.341 bmse000247 2 55 2 3.520 4.583 bmse000247 2 56 1 4.838 2.209 bmse000247 2 56 2 3.501 4.155 bmse000247 2 57 1 3.871 4.207 bmse000247 2 57 2 3.494 2.729 bmse000247 2 58 1 3.207 2.342 bmse000247 2 58 2 3.495 2.526 bmse000247 2 59 1 3.482 3.128 bmse000247 2 59 2 3.494 4.392 bmse000247 2 60 1 2.866 2.407 bmse000247 2 60 2 3.489 5.686 bmse000247 2 61 1 3.598 2.797 bmse000247 2 61 2 3.488 2.756 bmse000247 2 62 1 3.206 2.371 bmse000247 2 62 2 3.471 2.841 bmse000247 2 63 1 4.837 2.039 bmse000247 2 63 2 3.466 3.190 bmse000247 2 64 1 3.852 3.728 bmse000247 2 64 2 3.470 2.804 bmse000247 2 65 1 3.482 3.204 bmse000247 2 65 2 3.467 3.020 bmse000247 2 66 1 3.598 3.040 bmse000247 2 66 2 3.463 2.247 bmse000247 2 67 1 2.867 2.650 bmse000247 2 67 2 3.464 2.798 bmse000247 2 68 1 4.837 2.154 bmse000247 2 68 2 3.443 2.816 bmse000247 2 69 1 3.869 4.679 bmse000247 2 69 2 3.445 2.713 bmse000247 2 70 1 3.478 3.501 bmse000247 2 70 2 3.443 2.737 bmse000247 2 71 1 2.866 2.553 bmse000247 2 71 2 3.442 2.906 bmse000247 2 72 1 3.754 3.025 bmse000247 2 72 2 3.441 2.887 bmse000247 2 73 1 3.598 2.912 bmse000247 2 73 2 3.440 2.612 bmse000247 2 74 1 3.897 2.985 bmse000247 2 74 2 3.420 3.457 bmse000247 2 75 1 3.752 2.706 bmse000247 2 75 2 3.419 3.476 bmse000247 2 76 1 3.481 3.669 bmse000247 2 76 2 3.419 3.291 bmse000247 2 77 1 3.597 2.758 bmse000247 2 77 2 3.418 3.028 bmse000247 2 78 1 5.425 1.667 bmse000247 2 78 2 3.222 3.453 bmse000247 2 79 1 3.870 3.111 bmse000247 2 79 2 3.216 3.130 bmse000247 2 80 1 3.477 2.762 bmse000247 2 80 2 3.216 3.220 bmse000247 2 81 1 3.205 2.440 bmse000247 2 81 2 3.216 3.308 bmse000247 2 82 1 5.424 1.589 bmse000247 2 82 2 3.194 3.653 bmse000247 2 83 1 3.870 3.030 bmse000247 2 83 2 3.190 3.434 bmse000247 2 84 1 3.475 2.666 bmse000247 2 84 2 3.190 3.636 bmse000247 2 85 1 3.205 2.386 bmse000247 2 85 2 3.190 3.606 bmse000247 2 86 1 4.838 2.376 bmse000247 2 86 2 2.889 2.531 bmse000247 2 87 1 3.599 2.911 bmse000247 2 87 2 2.888 2.355 bmse000247 2 88 1 3.496 3.263 bmse000247 2 88 2 2.888 2.426 bmse000247 2 89 1 2.866 2.715 bmse000247 2 89 2 2.889 2.528 bmse000247 2 90 1 4.838 2.353 bmse000247 2 90 2 2.865 2.814 bmse000247 2 91 1 3.598 2.764 bmse000247 2 91 2 2.865 2.672 bmse000247 2 92 1 3.496 3.205 bmse000247 2 92 2 2.865 2.693 bmse000247 2 93 1 2.866 2.638 bmse000247 2 93 2 2.865 2.791 bmse000247 2 94 1 4.838 2.317 bmse000247 2 94 2 2.842 2.840 bmse000247 2 95 1 3.597 2.728 bmse000247 2 95 2 2.841 2.692 bmse000247 2 96 1 3.494 3.183 bmse000247 2 96 2 2.842 2.727 bmse000247 2 97 1 2.865 2.661 bmse000247 2 97 2 2.842 2.790 bmse000247 2 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 bmse000247 _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 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 bmse000247 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 bmse000247 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000247 3 2 bmse000247 3 3 bmse000247 3 4 bmse000247 3 5 bmse000247 3 6 bmse000247 3 7 bmse000247 3 8 bmse000247 3 9 bmse000247 3 10 bmse000247 3 11 bmse000247 3 12 bmse000247 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 8.51 Height bmse000247 3 2 12.41 Height bmse000247 3 3 9.89 Height bmse000247 3 4 8.30 Height bmse000247 3 5 12.50 Height bmse000247 3 6 11.22 Height bmse000247 3 7 9.80 Height bmse000247 3 8 12.04 Height bmse000247 3 9 7.62 Height bmse000247 3 10 11.08 Height bmse000247 3 11 8.44 Height bmse000247 3 12 11.73 Height bmse000247 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 96.7337 bmse000247 3 2 1 92.4167 bmse000247 3 3 1 78.8430 bmse000247 3 4 1 75.8685 bmse000247 3 5 1 74.3489 bmse000247 3 6 1 72.9419 bmse000247 3 7 1 72.4037 bmse000247 3 8 1 72.3301 bmse000247 3 9 1 63.2894 bmse000247 3 10 1 63.0782 bmse000247 3 11 1 59.6847 bmse000247 3 12 1 57.1428 bmse000247 3 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 bmse000247 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 17123.2876712329 bmse000247 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 bmse000247 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000247 4 2 bmse000247 4 3 bmse000247 4 4 bmse000247 4 5 bmse000247 4 6 bmse000247 4 7 bmse000247 4 8 bmse000247 4 9 bmse000247 4 10 bmse000247 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 7.11 Height bmse000247 4 2 9.20 Height bmse000247 4 3 8.07 Height bmse000247 4 4 7.11 Height bmse000247 4 5 11.02 Height bmse000247 4 6 9.46 Height bmse000247 4 7 6.94 Height bmse000247 4 8 9.65 Height bmse000247 4 9 6.77 Height bmse000247 4 10 9.31 Height bmse000247 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 96.7346 bmse000247 4 2 1 92.4185 bmse000247 4 3 1 78.8458 bmse000247 4 4 1 75.8697 bmse000247 4 5 1 74.3516 bmse000247 4 6 1 72.9435 bmse000247 4 7 1 72.4062 bmse000247 4 8 1 72.3329 bmse000247 4 9 1 59.6875 bmse000247 4 10 1 57.1451 bmse000247 4 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 bmse000247 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 17123.2876712329 bmse000247 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 2 $software_2 bmse000247 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000247 5 2 bmse000247 5 3 bmse000247 5 4 bmse000247 5 5 bmse000247 5 6 bmse000247 5 7 bmse000247 5 8 bmse000247 5 9 bmse000247 5 10 bmse000247 5 11 bmse000247 5 12 bmse000247 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 4.93 Height bmse000247 5 2 7.02 Height bmse000247 5 3 5.91 Height bmse000247 5 4 5.21 Height bmse000247 5 5 7.88 Height bmse000247 5 6 6.93 Height bmse000247 5 7 5.06 Height bmse000247 5 8 6.88 Height bmse000247 5 9 -5.98 Height bmse000247 5 10 -8.50 Height bmse000247 5 11 4.88 Height bmse000247 5 12 6.66 Height bmse000247 5 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 96.7362 positive bmse000247 5 2 1 92.4191 positive bmse000247 5 3 1 78.8457 positive bmse000247 5 4 1 75.8708 positive bmse000247 5 5 1 74.3518 positive bmse000247 5 6 1 72.9441 positive bmse000247 5 7 1 72.4064 positive bmse000247 5 8 1 72.3330 positive bmse000247 5 9 1 63.2928 negative bmse000247 5 10 1 63.0816 negative bmse000247 5 11 1 59.6877 positive bmse000247 5 12 1 57.1455 positive bmse000247 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000247 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 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 bmse000247 6 2 C 13 'Full C' 5534.03431101273 bmse000247 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000247 6 3 $software_3 bmse000247 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000247 6 2 bmse000247 6 3 bmse000247 6 4 bmse000247 6 5 bmse000247 6 6 bmse000247 6 7 bmse000247 6 8 bmse000247 6 9 bmse000247 6 10 bmse000247 6 11 bmse000247 6 12 bmse000247 6 13 bmse000247 6 14 bmse000247 6 15 bmse000247 6 16 bmse000247 6 17 bmse000247 6 18 bmse000247 6 19 bmse000247 6 20 bmse000247 6 21 bmse000247 6 22 bmse000247 6 23 bmse000247 6 24 bmse000247 6 25 bmse000247 6 26 bmse000247 6 27 bmse000247 6 28 bmse000247 6 29 bmse000247 6 30 bmse000247 6 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 3.068069e+08 Height bmse000247 6 1 2.166601e+09 Volume bmse000247 6 2 1.623107e+08 Height bmse000247 6 2 8.688541e+08 Volume bmse000247 6 3 1.715260e+08 Height bmse000247 6 3 9.141702e+08 Volume bmse000247 6 4 9.295466e+07 Height bmse000247 6 4 5.264016e+08 Volume bmse000247 6 5 1.157763e+08 Height bmse000247 6 5 2.036438e+09 Volume bmse000247 6 6 1.354399e+08 Height bmse000247 6 6 8.281144e+08 Volume bmse000247 6 7 9.141675e+07 Height bmse000247 6 7 4.396764e+08 Volume bmse000247 6 8 1.269207e+08 Height bmse000247 6 8 1.248731e+09 Volume bmse000247 6 9 9.861984e+07 Height bmse000247 6 9 5.645249e+08 Volume bmse000247 6 10 1.839222e+08 Height bmse000247 6 10 1.083547e+09 Volume bmse000247 6 11 2.165715e+08 Height bmse000247 6 11 1.299817e+09 Volume bmse000247 6 12 1.030620e+08 Height bmse000247 6 12 5.693949e+08 Volume bmse000247 6 13 1.438159e+08 Height bmse000247 6 13 1.463411e+09 Volume bmse000247 6 14 8.152529e+07 Height bmse000247 6 14 1.243619e+09 Volume bmse000247 6 15 5.504633e+07 Height bmse000247 6 15 7.803407e+08 Volume bmse000247 6 16 6.357711e+07 Height bmse000247 6 16 2.968228e+08 Volume bmse000247 6 17 1.336090e+08 Height bmse000247 6 17 6.381215e+08 Volume bmse000247 6 18 7.598850e+07 Height bmse000247 6 18 3.640498e+08 Volume bmse000247 6 19 6.157559e+07 Height bmse000247 6 19 5.316167e+08 Volume bmse000247 6 20 9.025380e+07 Height bmse000247 6 20 1.281316e+09 Volume bmse000247 6 21 1.225572e+08 Height bmse000247 6 21 8.068040e+08 Volume bmse000247 6 22 2.412381e+08 Height bmse000247 6 22 1.402822e+09 Volume bmse000247 6 23 3.802357e+07 Height bmse000247 6 23 6.562894e+07 Volume bmse000247 6 24 1.697752e+08 Height bmse000247 6 24 1.247913e+09 Volume bmse000247 6 25 4.585312e+07 Height bmse000247 6 25 1.389789e+08 Volume bmse000247 6 26 1.538170e+08 Height bmse000247 6 26 1.024125e+09 Volume bmse000247 6 27 1.500978e+08 Height bmse000247 6 27 1.189527e+09 Volume bmse000247 6 28 8.077374e+07 Height bmse000247 6 28 3.657696e+08 Volume bmse000247 6 29 1.377661e+08 Height bmse000247 6 29 7.349769e+08 Volume bmse000247 6 30 7.321774e+07 Height bmse000247 6 30 2.812415e+08 Volume bmse000247 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Line_width_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 92.417 2.118 bmse000247 6 1 2 5.415 3.784 bmse000247 6 2 1 96.723 2.287 bmse000247 6 2 2 4.841 2.747 bmse000247 6 3 1 96.730 2.292 bmse000247 6 3 2 4.820 2.670 bmse000247 6 4 1 63.299 2.109 bmse000247 6 4 2 3.919 3.300 bmse000247 6 5 1 74.358 2.113 bmse000247 6 5 2 3.885 9.702 bmse000247 6 6 1 63.294 2.323 bmse000247 6 6 2 3.886 2.972 bmse000247 6 7 1 72.945 2.443 bmse000247 6 7 2 3.867 2.781 bmse000247 6 8 1 74.353 2.253 bmse000247 6 8 2 3.865 4.378 bmse000247 6 9 1 63.091 2.320 bmse000247 6 9 2 3.865 2.960 bmse000247 6 10 1 72.947 2.287 bmse000247 6 10 2 3.842 3.018 bmse000247 6 11 1 63.087 2.222 bmse000247 6 11 2 3.832 3.101 bmse000247 6 12 1 72.947 2.364 bmse000247 6 12 2 3.817 2.814 bmse000247 6 13 1 63.085 2.172 bmse000247 6 13 2 3.802 4.026 bmse000247 6 14 1 63.225 3.297 bmse000247 6 14 2 3.762 4.624 bmse000247 6 15 1 63.299 2.111 bmse000247 6 15 2 3.723 7.914 bmse000247 6 16 1 75.872 2.372 bmse000247 6 16 2 3.623 2.584 bmse000247 6 17 1 75.868 2.332 bmse000247 6 17 2 3.599 2.708 bmse000247 6 18 1 75.867 2.380 bmse000247 6 18 2 3.575 2.644 bmse000247 6 19 1 78.855 2.175 bmse000247 6 19 2 3.521 4.380 bmse000247 6 20 1 78.852 2.234 bmse000247 6 20 2 3.497 6.085 bmse000247 6 21 1 72.349 2.400 bmse000247 6 21 2 3.495 2.964 bmse000247 6 22 1 72.346 2.314 bmse000247 6 22 2 3.469 2.850 bmse000247 6 23 1 78.856 2.347 bmse000247 6 23 2 3.464 2.867 bmse000247 6 24 1 72.366 2.442 bmse000247 6 24 2 3.444 3.050 bmse000247 6 25 1 72.406 2.629 bmse000247 6 25 2 3.418 2.723 bmse000247 6 26 1 57.152 2.298 bmse000247 6 26 2 3.217 3.390 bmse000247 6 27 1 57.153 2.290 bmse000247 6 27 2 3.190 3.572 bmse000247 6 28 1 59.681 2.440 bmse000247 6 28 2 2.889 2.633 bmse000247 6 29 1 59.684 2.403 bmse000247 6 29 2 2.866 2.746 bmse000247 6 30 1 59.687 2.484 bmse000247 6 30 2 2.842 2.555 bmse000247 6 stop_ save_