data_bmse000914 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000914 _Entry.Title L_lysine _Entry.Version_type update _Entry.Submission_date 2012-02-13 _Entry.Accession_date 2012-02-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000914 _Entry.BMRB_internal_directory_name L_lysine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000914 2 Mark Anderson M. E. bmse000914 3 John Markley J. L. bmse000914 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000914 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000914 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-13 2012-02-13 original BMRB 'Original spectra from BMRB' bmse000914 2 2012-09-13 2012-02-13 update BMRB 'Added PubChem SID 144080915 to database loop' bmse000914 3 2012-09-18 2012-02-13 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000914 4 2012-10-17 2012-02-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000914 5 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000914 6 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000914 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000914 _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. bmse000914 1 2 T. Barrett T. ? bmse000914 1 3 D. Benson D. A. bmse000914 1 4 S. Bryant S. H. bmse000914 1 5 K. Canese K. ? bmse000914 1 6 V. Chetvenin V. ? bmse000914 1 7 D. Church D. M. bmse000914 1 8 M. DiCuccio M. ? bmse000914 1 9 R. Edgar R. ? bmse000914 1 10 S. Federhen S. ? bmse000914 1 11 L. Geer L. Y. bmse000914 1 12 W. Helmberg W. ? bmse000914 1 13 Y. Kapustin Y. ? bmse000914 1 14 D. Kenton D. L. bmse000914 1 15 O. Khovayko O. ? bmse000914 1 16 D. Lipman D. J. bmse000914 1 17 T. Madden T. L. bmse000914 1 18 D. Maglott D. R. bmse000914 1 19 J. Ostell J. ? bmse000914 1 20 K. Pruitt K. D. bmse000914 1 21 G. Schuler G. D. bmse000914 1 22 L. Schriml L. M. bmse000914 1 23 E. Sequeira E. ? bmse000914 1 24 S. Sherry S. T. bmse000914 1 25 K. Sirotkin K. ? bmse000914 1 26 A. Souvorov A. ? bmse000914 1 27 G. Starchenko G. ? bmse000914 1 28 T. Suzek T. O. bmse000914 1 29 R. Tatusov R. ? bmse000914 1 30 T. Tatusova T. A. bmse000914 1 31 L. Bagner L. ? bmse000914 1 32 E. Yaschenko E. ? bmse000914 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000914 _Assembly.ID 1 _Assembly.Name L-Lysine _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 L_lysine 1 $L_lysine yes native no no bmse000914 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_lysine _Entity.Sf_category entity _Entity.Sf_framecode L_lysine _Entity.Entry_ID bmse000914 _Entity.ID 1 _Entity.Name L-lysine _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 bmse000914 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 bmse000914 _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 $L_lysine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000914 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 bmse000914 _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 $L_lysine 'chemical synthesis' bmse000914 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 bmse000914 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Lysine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N2 O2' _Chem_comp.Formula_weight 146.1875600000 _Chem_comp.Formula_mono_iso_wt_nat 146.105527704 _Chem_comp.Formula_mono_iso_wt_13C 152.125656731 _Chem_comp.Formula_mono_iso_wt_15N 148.09959749 _Chem_comp.Formula_mono_iso_wt_13C_15N 154.1197265172 _Chem_comp.Image_file_name bmse000914.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000914.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 (S)-Lysine synonym bmse000914 1 'Hexanoic acid, 2,6-diamino-, (S)-' synonym bmse000914 1 'Lysine, L-' synonym bmse000914 1 alpha-Lysine synonym bmse000914 1 '2,6-Diaminohexanoic acid, (S)-' synonym bmse000914 1 'Lysinum [Latin]' synonym bmse000914 1 'Lysine acid' synonym bmse000914 1 'Lisina [Spanish]' synonym bmse000914 1 '(S)-alpha,epsilon-Diaminocaproic acid' synonym bmse000914 1 L-Lysine synonym bmse000914 1 Lysine synonym bmse000914 1 'L-Norleucine, 6-amino-' synonym bmse000914 1 'L-LYSINE, MONOACETATE' synonym bmse000914 1 h-Lys-oh synonym bmse000914 1 Aminutrin synonym bmse000914 1 '2,6-Diaminohexanoic acid' synonym bmse000914 1 'LYS (IUPAC abbreviation)' synonym bmse000914 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/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHI na na bmse000914 1 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHI ALATIS 3.003 bmse000914 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 '(2S)-2,6-diaminohexanoic acid' IUPAC bmse000914 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(CCN)C[C@@H](C(=O)O)N bmse000914 1 canonical C(CCN)CC(C(=O)O)N bmse000914 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 N8 N 3.4030 1.9050 1 bmse000914 1 C5 C 4.2690 1.4050 2 bmse000914 1 C6 C 5.1350 1.9050 3 bmse000914 1 O9 O 5.1350 2.9050 4 bmse000914 1 C3 C 4.2690 0.4050 5 bmse000914 1 C1 C 3.4030 -0.0950 6 bmse000914 1 C2 C 3.4030 -1.0950 7 bmse000914 1 C4 C 2.5369 -1.5950 8 bmse000914 1 N7 N 2.5369 -2.5950 9 bmse000914 1 O10 O 6.0010 1.4050 10 bmse000914 1 H22 H 2.8660 1.5950 11 bmse000914 1 H23 H 3.4030 2.5250 12 bmse000914 1 H19 H 4.2690 2.0250 13 bmse000914 1 H15 H 4.4810 -0.1776 14 bmse000914 1 H16 H 4.8796 0.5127 15 bmse000914 1 H11 H 3.1909 0.4876 16 bmse000914 1 H12 H 2.7924 -0.2027 17 bmse000914 1 H13 H 3.6150 -1.6776 18 bmse000914 1 H14 H 4.0135 -0.9873 19 bmse000914 1 H17 H 2.3249 -1.0124 20 bmse000914 1 H18 H 1.9264 -1.7027 21 bmse000914 1 H20 H 2.0000 -2.9050 22 bmse000914 1 H21 H 3.0739 -2.9050 23 bmse000914 1 H24 H 6.5380 1.7150 24 bmse000914 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N8 N1 BMRB bmse000914 1 C5 C2 BMRB bmse000914 1 C6 C3 BMRB bmse000914 1 O9 O4 BMRB bmse000914 1 C3 C5 BMRB bmse000914 1 C1 C6 BMRB bmse000914 1 C2 C7 BMRB bmse000914 1 C4 C8 BMRB bmse000914 1 N7 N9 BMRB bmse000914 1 O10 O10 BMRB bmse000914 1 H22 H11 BMRB bmse000914 1 H23 H12 BMRB bmse000914 1 H19 H13 BMRB bmse000914 1 H15 H14 BMRB bmse000914 1 H16 H15 BMRB bmse000914 1 H11 H16 BMRB bmse000914 1 H12 H17 BMRB bmse000914 1 H13 H18 BMRB bmse000914 1 H14 H19 BMRB bmse000914 1 H17 H20 BMRB bmse000914 1 H18 H21 BMRB bmse000914 1 H20 H22 BMRB bmse000914 1 H21 H23 BMRB bmse000914 1 H24 H24 BMRB bmse000914 1 N8 N8 ALATIS bmse000914 1 C5 C5 ALATIS bmse000914 1 C6 C6 ALATIS bmse000914 1 O9 O9 ALATIS bmse000914 1 C3 C3 ALATIS bmse000914 1 C1 C1 ALATIS bmse000914 1 C2 C2 ALATIS bmse000914 1 C4 C4 ALATIS bmse000914 1 N7 N7 ALATIS bmse000914 1 O10 O10 ALATIS bmse000914 1 H22 H22 ALATIS bmse000914 1 H23 H23 ALATIS bmse000914 1 H19 H19 ALATIS bmse000914 1 H15 H15 ALATIS bmse000914 1 H16 H16 ALATIS bmse000914 1 H11 H11 ALATIS bmse000914 1 H12 H12 ALATIS bmse000914 1 H13 H13 ALATIS bmse000914 1 H14 H14 ALATIS bmse000914 1 H17 H17 ALATIS bmse000914 1 H18 H18 ALATIS bmse000914 1 H20 H20 ALATIS bmse000914 1 H21 H21 ALATIS bmse000914 1 H24 H24 ALATIS bmse000914 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 N8 bmse000914 1 2 covalent SING N8 H22 bmse000914 1 3 covalent SING N8 H23 bmse000914 1 4 covalent SING C5 C6 bmse000914 1 5 covalent SING C5 C3 bmse000914 1 6 covalent SING C5 H19 bmse000914 1 7 covalent DOUB C6 O9 bmse000914 1 8 covalent SING C6 O10 bmse000914 1 9 covalent SING C3 C1 bmse000914 1 10 covalent SING C3 H15 bmse000914 1 11 covalent SING C3 H16 bmse000914 1 12 covalent SING C1 C2 bmse000914 1 13 covalent SING C1 H11 bmse000914 1 14 covalent SING C1 H12 bmse000914 1 15 covalent SING C2 C4 bmse000914 1 16 covalent SING C2 H13 bmse000914 1 17 covalent SING C2 H14 bmse000914 1 18 covalent SING C4 N7 bmse000914 1 19 covalent SING C4 H17 bmse000914 1 20 covalent SING C4 H18 bmse000914 1 21 covalent SING N7 H20 bmse000914 1 22 covalent SING N7 H21 bmse000914 1 23 covalent SING O10 H24 bmse000914 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 144080915 sid L-Lysine 'matching entry' bmse000914 1 no PubChem 148795 sid L-Lysine 'matching entry' bmse000914 1 no PubChem 5962 cid L-Lysine 'matching entry' bmse000914 1 no PubChem 3349 sid L-Lysine 'matching entry' bmse000914 1 no KEGG C00047 'compound ID' L-Lysine 'matching entry' bmse000914 1 no 'CAS Registry' 280114-50-3 'registry number' L-Lysine 'matching entry' bmse000914 1 no 'CAS Registry' 48050-57-3 'registry number' L-Lysine 'matching entry' bmse000914 1 no 'CAS Registry' 56-87-1 'registry number' L-Lysine 'matching entry' bmse000914 1 no 'CAS Registry' 57282-49-2 'registry number' L-Lysine 'matching entry' bmse000914 1 no 'CAS Registry' 657-27-2 'registry number' L-Lysine 'matching entry' bmse000914 1 no 'CAS Registry' 6899-06-5 'registry number' L-Lysine 'matching entry' bmse000914 1 no CHEBI 18019 ? L-Lysine 'matching entry' bmse000914 1 no 'Beilstein Handbook Reference' 4-04-00-02717 ? L-Lysine 'matching entry' bmse000914 1 no HSDB 2108 ? L-Lysine 'matching entry' bmse000914 1 no EINECS 200-294-2 ? L-Lysine 'matching entry' bmse000914 1 no PDB DLY 'Chemical Component' L-Lysine 'matching entry' bmse000914 1 no PDB LYS 'Chemical Component' L-Lysine 'matching entry' bmse000914 1 no PDB LYS_LFOH 'Chemical Component' L-Lysine 'matching entry' bmse000914 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 bmse000914 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000914 _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.Entry_ID _Sample_component.Sample_ID 1 L-Lysine 'natural abundance' 1 $L_lysine Solute 100 mM sigma/aldrich L-Lysine bmse000914 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000914 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000914 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000914 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000914 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 bmse000914 _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 bmse000914 1 temperature 298 K bmse000914 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000914 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000914 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000914 1 Processing bmse000914 1 'Data analysis' bmse000914 1 'Peak picking' bmse000914 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000914 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000914 _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_600 bmse000914 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000914 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000914 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000914 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000914 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000914 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000914 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000914 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' bmse000914 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000914 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000914 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000914 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000914 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000914 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000914 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000914 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000914 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000914 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000914 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000914 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000914 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000914 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000914 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000914 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000914 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000914 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000914 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000914 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000914 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000914 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000914 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000914 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 bmse000914 _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 bmse000914 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000914 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 bmse000914 _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' 9615.38461538462 bmse000914 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 1 $software_1 bmse000914 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000914 1 2 bmse000914 1 3 bmse000914 1 4 bmse000914 1 5 bmse000914 1 6 bmse000914 1 7 bmse000914 1 8 bmse000914 1 9 bmse000914 1 10 bmse000914 1 11 bmse000914 1 12 bmse000914 1 13 bmse000914 1 14 bmse000914 1 15 bmse000914 1 16 bmse000914 1 17 bmse000914 1 18 bmse000914 1 19 bmse000914 1 20 bmse000914 1 21 bmse000914 1 22 bmse000914 1 23 bmse000914 1 24 bmse000914 1 25 bmse000914 1 26 bmse000914 1 27 bmse000914 1 28 bmse000914 1 29 bmse000914 1 30 bmse000914 1 31 bmse000914 1 32 bmse000914 1 33 bmse000914 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.07 Height bmse000914 1 2 7.44 Height bmse000914 1 3 4.26 Height bmse000914 1 4 9.35 Height bmse000914 1 5 15.00 Height bmse000914 1 6 9.76 Height bmse000914 1 7 1.95 Height bmse000914 1 8 4.87 Height bmse000914 1 9 5.02 Height bmse000914 1 10 5.59 Height bmse000914 1 11 3.23 Height bmse000914 1 12 4.94 Height bmse000914 1 13 2.24 Height bmse000914 1 14 1.74 Height bmse000914 1 15 4.57 Height bmse000914 1 16 6.50 Height bmse000914 1 17 5.12 Height bmse000914 1 18 2.13 Height bmse000914 1 19 1.45 Height bmse000914 1 20 1.58 Height bmse000914 1 21 1.68 Height bmse000914 1 22 1.81 Height bmse000914 1 23 1.74 Height bmse000914 1 24 1.66 Height bmse000914 1 25 1.33 Height bmse000914 1 26 1.43 Height bmse000914 1 27 1.14 Height bmse000914 1 28 1.53 Height bmse000914 1 29 1.78 Height bmse000914 1 30 1.74 Height bmse000914 1 31 1.62 Height bmse000914 1 32 1.55 Height bmse000914 1 33 1.26 Height bmse000914 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 3.7579 bmse000914 1 2 1 3.7474 bmse000914 1 3 1 3.7375 bmse000914 1 4 1 3.0246 bmse000914 1 5 1 3.0119 bmse000914 1 6 1 2.9993 bmse000914 1 7 1 1.9217 bmse000914 1 8 1 1.9116 bmse000914 1 9 1 1.9006 bmse000914 1 10 1 1.8942 bmse000914 1 11 1 1.8901 bmse000914 1 12 1 1.8838 bmse000914 1 13 1 1.8731 bmse000914 1 14 1 1.7427 bmse000914 1 15 1 1.7296 bmse000914 1 16 1 1.7173 bmse000914 1 17 1 1.7051 bmse000914 1 18 1 1.6922 bmse000914 1 19 1 1.5163 bmse000914 1 20 1 1.5061 bmse000914 1 21 1 1.5032 bmse000914 1 22 1 1.4995 bmse000914 1 23 1 1.4891 bmse000914 1 24 1 1.4864 bmse000914 1 25 1 1.4749 bmse000914 1 26 1 1.4585 bmse000914 1 27 1 1.4515 bmse000914 1 28 1 1.4477 bmse000914 1 29 1 1.4420 bmse000914 1 30 1 1.4336 bmse000914 1 31 1 1.4306 bmse000914 1 32 1 1.4253 bmse000914 1 33 1 1.4161 bmse000914 1 stop_ save_