data_bmse000949 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000949 _Entry.Title D_carnitine _Entry.Version_type update _Entry.Submission_date 2012-04-25 _Entry.Accession_date 2012-04-25 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-04-25 _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/BMSE000949 _Entry.BMRB_internal_directory_name D_carnitine 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. ? bmse000949 2 Mark Anderson M. E. bmse000949 3 John Markley J. L. bmse000949 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 bmse000949 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000949 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000949 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 bmse000949 '1H chemical shifts' 14 bmse000949 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 . . 2012-04-25 2012-04-25 original BMRB 'Original spectra from BMRB' bmse000949 2 . . 2012-09-13 2012-04-25 update BMRB 'Added PubChem SID 144080950 to database loop' bmse000949 3 . . 2012-09-18 2012-04-25 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000949 4 . . 2012-10-12 2012-04-25 update BMRB 'Set assigned_chemical_shifts with data from bmse000074' bmse000949 5 . . 2012-10-17 2012-04-25 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000949 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000949 7 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000949 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000949 _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. bmse000949 1 2 T. Barrett T. ? bmse000949 1 3 D. Benson D. A. bmse000949 1 4 S. Bryant S. H. bmse000949 1 5 K. Canese K. ? bmse000949 1 6 V. Chetvenin V. ? bmse000949 1 7 D. Church D. M. bmse000949 1 8 M. DiCuccio M. ? bmse000949 1 9 R. Edgar R. ? bmse000949 1 10 S. Federhen S. ? bmse000949 1 11 L. Geer L. Y. bmse000949 1 12 W. Helmberg W. ? bmse000949 1 13 Y. Kapustin Y. ? bmse000949 1 14 D. Kenton D. L. bmse000949 1 15 O. Khovayko O. ? bmse000949 1 16 D. Lipman D. J. bmse000949 1 17 T. Madden T. L. bmse000949 1 18 D. Maglott D. R. bmse000949 1 19 J. Ostell J. ? bmse000949 1 20 K. Pruitt K. D. bmse000949 1 21 G. Schuler G. D. bmse000949 1 22 L. Schriml L. M. bmse000949 1 23 E. Sequeira E. ? bmse000949 1 24 S. Sherry S. T. bmse000949 1 25 K. Sirotkin K. ? bmse000949 1 26 A. Souvorov A. ? bmse000949 1 27 G. Starchenko G. ? bmse000949 1 28 T. Suzek T. O. bmse000949 1 29 R. Tatusov R. ? bmse000949 1 30 T. Tatusova T. A. bmse000949 1 31 L. Bagner L. ? bmse000949 1 32 E. Yaschenko E. ? bmse000949 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000949 _Assembly.ID 1 _Assembly.Name D-Carnitine _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_carnitine 1 $D_carnitine yes native no no bmse000949 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_carnitine _Entity.Sf_category entity _Entity.Sf_framecode D_carnitine _Entity.Entry_ID bmse000949 _Entity.ID 1 _Entity.Name D-Carnitine _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 bmse000949 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 bmse000949 _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_carnitine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000949 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 bmse000949 _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_carnitine 'chemical synthesis' bmse000949 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 bmse000949 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Carnitine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H16 N O3 +' _Chem_comp.Formula_weight 162.20684 _Chem_comp.Formula_mono_iso_wt_nat 162.1130183851 _Chem_comp.Formula_mono_iso_wt_13C 169.1365022497 _Chem_comp.Formula_mono_iso_wt_15N 163.1100532783 _Chem_comp.Formula_mono_iso_wt_13C_15N 170.1335371429 _Chem_comp.Image_file_name bmse000949.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000949.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 'Carnitinum [INN-Latin]' synonym bmse000949 1 3-Hydroxy-4-trimethylammoniobutanoate synonym bmse000949 1 Carnitine synonym bmse000949 1 'Carnitina [INN-Spanish]' synonym bmse000949 1 gamma-Trimethyl-hydroxybutyrobetaine synonym bmse000949 1 '(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt' synonym bmse000949 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/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1 INCHI na na bmse000949 1 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 INCHI ALATIS 3.003 bmse000949 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 3-hydroxy-4-trimethylammonio-butanoate IUPAC bmse000949 1 3-hydroxy-4-trimethylammonio-butanoate IUPAC_TRADITIONAL bmse000949 1 3-hydroxy-4-trimethylammonio-butanoate IUPAC_CAS bmse000949 1 3-hydroxy-4-trimethylammonio-butanoate IUPAC_OPENEYE bmse000949 1 3-hydroxy-4-trimethylammonio-butanoate IUPAC_SYSTEMATIC bmse000949 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C[N+](C)(C)CC(CC(=O)[O-])O bmse000949 1 canonical C[N+](C)(C)CC(CC(=O)[O-])O bmse000949 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 C1 C 7.7331 -0.2780 1 bmse000949 1 N8 N 6.8671 0.2220 2 bmse000949 1 C2 C 7.3671 1.0880 3 bmse000949 1 C3 C 6.3671 -0.6440 4 bmse000949 1 C5 C 6.0010 0.7220 5 bmse000949 1 C6 C 5.1350 0.2220 6 bmse000949 1 O9 O 5.1350 -0.7780 7 bmse000949 1 C4 C 4.2690 0.7220 8 bmse000949 1 C7 C 3.4030 0.2220 9 bmse000949 1 O10 O 2.5369 0.7220 10 bmse000949 1 O11 O 3.4030 -0.7780 11 bmse000949 1 H12 H 7.4231 -0.8149 12 bmse000949 1 H13 H 8.2700 -0.5880 13 bmse000949 1 H14 H 8.0431 0.2589 14 bmse000949 1 H16 H 7.9040 0.7780 15 bmse000949 1 H17 H 7.6771 1.6249 16 bmse000949 1 H15 H 6.8301 1.3980 17 bmse000949 1 H20 H 5.8301 -0.3340 18 bmse000949 1 H19 H 6.0571 -1.1810 19 bmse000949 1 H18 H 6.9040 -0.9540 20 bmse000949 1 H23 H 6.3996 1.1969 21 bmse000949 1 H24 H 5.6025 1.1969 22 bmse000949 1 H25 H 5.8278 -0.1780 23 bmse000949 1 H26 H 4.5981 -1.0880 24 bmse000949 1 H21 H 4.6675 1.1969 25 bmse000949 1 H22 H 3.8705 1.1969 26 bmse000949 1 H27 H 2.0000 0.4120 27 bmse000949 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000949 1 N8 N2 BMRB bmse000949 1 C2 C3 BMRB bmse000949 1 C3 C4 BMRB bmse000949 1 C5 C5 BMRB bmse000949 1 C6 C6 BMRB bmse000949 1 O9 O7 BMRB bmse000949 1 C4 C8 BMRB bmse000949 1 C7 C9 BMRB bmse000949 1 O10 O10 BMRB bmse000949 1 O11 O11 BMRB bmse000949 1 H12 H12 BMRB bmse000949 1 H13 H13 BMRB bmse000949 1 H14 H14 BMRB bmse000949 1 H16 H15 BMRB bmse000949 1 H17 H16 BMRB bmse000949 1 H15 H17 BMRB bmse000949 1 H20 H18 BMRB bmse000949 1 H19 H19 BMRB bmse000949 1 H18 H20 BMRB bmse000949 1 H23 H21 BMRB bmse000949 1 H24 H22 BMRB bmse000949 1 H25 H23 BMRB bmse000949 1 H26 H24 BMRB bmse000949 1 H21 H25 BMRB bmse000949 1 H22 H26 BMRB bmse000949 1 H27 H27 BMRB bmse000949 1 C1 C1 ALATIS bmse000949 1 N8 N8 ALATIS bmse000949 1 C2 C2 ALATIS bmse000949 1 C3 C3 ALATIS bmse000949 1 C5 C5 ALATIS bmse000949 1 C6 C6 ALATIS bmse000949 1 O9 O9 ALATIS bmse000949 1 C4 C4 ALATIS bmse000949 1 C7 C7 ALATIS bmse000949 1 O10 O10 ALATIS bmse000949 1 O11 O11 ALATIS bmse000949 1 H12 H12 ALATIS bmse000949 1 H13 H13 ALATIS bmse000949 1 H14 H14 ALATIS bmse000949 1 H16 H16 ALATIS bmse000949 1 H17 H17 ALATIS bmse000949 1 H15 H15 ALATIS bmse000949 1 H20 H20 ALATIS bmse000949 1 H19 H19 ALATIS bmse000949 1 H18 H18 ALATIS bmse000949 1 H23 H23 ALATIS bmse000949 1 H24 H24 ALATIS bmse000949 1 H25 H25 ALATIS bmse000949 1 H26 H26 ALATIS bmse000949 1 H21 H21 ALATIS bmse000949 1 H22 H22 ALATIS bmse000949 1 H27 H27 ALATIS bmse000949 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 C1 N8 bmse000949 1 2 covalent SING C1 H12 bmse000949 1 3 covalent SING C1 H13 bmse000949 1 4 covalent SING C1 H14 bmse000949 1 5 covalent SING N8 C2 bmse000949 1 6 covalent SING N8 C3 bmse000949 1 7 covalent SING N8 C5 bmse000949 1 8 covalent SING C2 H16 bmse000949 1 9 covalent SING C2 H17 bmse000949 1 10 covalent SING C2 H15 bmse000949 1 11 covalent SING C3 H20 bmse000949 1 12 covalent SING C3 H19 bmse000949 1 13 covalent SING C3 H18 bmse000949 1 14 covalent SING C5 C6 bmse000949 1 15 covalent SING C5 H23 bmse000949 1 16 covalent SING C5 H24 bmse000949 1 17 covalent SING C6 O9 bmse000949 1 18 covalent SING C6 C4 bmse000949 1 19 covalent SING C6 H25 bmse000949 1 20 covalent SING O9 H26 bmse000949 1 21 covalent SING C4 C7 bmse000949 1 22 covalent SING C4 H21 bmse000949 1 23 covalent SING C4 H22 bmse000949 1 24 covalent SING C7 O10 bmse000949 1 25 covalent DOUB C7 O11 bmse000949 1 26 covalent SING O10 H27 bmse000949 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 144080950 sid D-Carnitine 'matching entry' bmse000949 1 no PubChem 213730 sid D-Carnitine 'matching entry' bmse000949 1 no PubChem 288 cid D-Carnitine 'matching entry' bmse000949 1 no PubChem 3770 sid D-Carnitine 'matching entry' bmse000949 1 no KEGG C00487 'compound ID' D-Carnitine 'matching entry' bmse000949 1 no 'CAS Registry' 461-06-3 'registry number' D-Carnitine 'matching entry' bmse000949 1 no CHEBI 17126 ? D-Carnitine 'matching entry' bmse000949 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 bmse000949 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000949 _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 D-Carnitine 'natural abundance' 1 $D_carnitine Solute 100 mM sigma/aldrich D-Carnitine bmse000949 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000949 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000949 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000949 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000949 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 bmse000949 _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 bmse000949 1 temperature 298 K bmse000949 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000949 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000949 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000949 1 Processing bmse000949 1 'Data analysis' bmse000949 1 'Peak picking' bmse000949 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 bmse000949 _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 bmse000949 _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 bmse000949 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000949 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000949 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000949 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000949 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000949 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000949 1 8 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000949 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' bmse000949 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000949 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000949 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000949 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000949 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000949 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000949 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000949 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000949 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000949 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000949 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000949 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000949 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000949 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000949 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000949 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000949 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000949 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000949 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000949 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000949 1 8 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000949 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000949 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 bmse000949 _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 bmse000949 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000949 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000949 _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.Details 'The chemical shift assignments have been taken from BMRB entry bmse000074' loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 56.828 1 C1 bmse000949 1 2 1 1 1 C1 C 13 56.799 1 C1 bmse000949 1 3 1 1 1 C1 C 13 56.769 1 C1 bmse000949 1 4 1 1 1 C2 C 13 56.828 1 C3 bmse000949 1 5 1 1 1 C2 C 13 56.799 1 C3 bmse000949 1 6 1 1 1 C2 C 13 56.769 1 C3 bmse000949 1 7 1 1 1 C3 C 13 56.828 1 C4 bmse000949 1 8 1 1 1 C3 C 13 56.799 1 C4 bmse000949 1 9 1 1 1 C3 C 13 56.769 1 C4 bmse000949 1 10 1 1 1 C5 C 13 72.827 1 C5 bmse000949 1 11 1 1 1 C5 C 13 72.806 1 C5 bmse000949 1 12 1 1 1 C5 C 13 72.786 1 C5 bmse000949 1 13 1 1 1 C6 C 13 66.803 1 C6 bmse000949 1 14 1 1 1 C4 C 13 45.703 1 C8 bmse000949 1 15 1 1 1 C7 C 13 180.822 1 C9 bmse000949 1 16 1 1 1 H12 H 1 3.216 ? H12 bmse000949 1 17 1 1 1 H13 H 1 3.216 ? H13 bmse000949 1 18 1 1 1 H14 H 1 3.216 ? H14 bmse000949 1 19 1 1 1 H16 H 1 3.216 ? H15 bmse000949 1 20 1 1 1 H17 H 1 3.216 ? H16 bmse000949 1 21 1 1 1 H15 H 1 3.216 ? H17 bmse000949 1 22 1 1 1 H20 H 1 3.216 ? H18 bmse000949 1 23 1 1 1 H19 H 1 3.216 ? H19 bmse000949 1 24 1 1 1 H18 H 1 3.216 ? H20 bmse000949 1 25 1 1 1 H23 H 1 3.424 ? H21 bmse000949 1 26 1 1 1 H24 H 1 3.424 ? H22 bmse000949 1 27 1 1 1 H25 H 1 4.558 ? H23 bmse000949 1 28 1 1 1 H21 H 1 2.424 ? H25 bmse000949 1 29 1 1 1 H22 H 1 2.424 ? H26 bmse000949 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 16 bmse000949 1 1 17 bmse000949 1 1 18 bmse000949 1 1 19 bmse000949 1 1 20 bmse000949 1 1 21 bmse000949 1 1 22 bmse000949 1 1 23 bmse000949 1 1 24 bmse000949 1 2 25 bmse000949 1 2 26 bmse000949 1 3 27 bmse000949 1 4 28 bmse000949 1 4 29 bmse000949 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 bmse000949 _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 bmse000949 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 bmse000949 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000949 1 2 bmse000949 1 3 bmse000949 1 4 bmse000949 1 5 bmse000949 1 6 bmse000949 1 7 bmse000949 1 8 bmse000949 1 9 bmse000949 1 10 bmse000949 1 11 bmse000949 1 12 bmse000949 1 13 bmse000949 1 14 bmse000949 1 15 bmse000949 1 16 bmse000949 1 17 bmse000949 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 0.06 Height bmse000949 1 2 0.17 Height bmse000949 1 3 0.19 Height bmse000949 1 4 0.17 Height bmse000949 1 5 0.06 Height bmse000949 1 6 0.89 Height bmse000949 1 7 0.88 Height bmse000949 1 8 1.88 Height bmse000949 1 9 15.00 Height bmse000949 1 10 0.25 Height bmse000949 1 11 0.24 Height bmse000949 1 12 0.88 Height bmse000949 1 13 0.90 Height bmse000949 1 14 0.94 Height bmse000949 1 15 0.93 Height bmse000949 1 16 0.27 Height bmse000949 1 17 0.26 Height bmse000949 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 4.5779 bmse000949 1 2 1 4.5663 bmse000949 1 3 1 4.5558 bmse000949 1 4 1 4.5485 bmse000949 1 5 1 4.5368 bmse000949 1 6 1 3.4284 bmse000949 1 7 1 3.4223 bmse000949 1 8 1 3.4159 bmse000949 1 9 1 3.2166 bmse000949 1 10 1 2.4659 bmse000949 1 11 1 2.4541 bmse000949 1 12 1 2.4403 bmse000949 1 13 1 2.4285 bmse000949 1 14 1 2.4215 bmse000949 1 15 1 2.4110 bmse000949 1 16 1 2.3960 bmse000949 1 17 1 2.3854 bmse000949 1 stop_ save_