data_bmse000858 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000858 _Entry.Title L_citrulline _Entry.Version_type update _Entry.Submission_date 2011-11-08 _Entry.Accession_date 2011-11-14 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000858 _Entry.BMRB_internal_directory_name L_citrulline 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. ? bmse000858 2 Mark Anderson M. E. bmse000858 3 John Markley J. L. bmse000858 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 bmse000858 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000858 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000858 '1H chemical shifts' 7 bmse000858 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 . . 2011-11-14 2011-11-08 original BMRB 'Original spectra from MMC' bmse000858 2 . . 2011-12-08 2011-11-08 update BMRB 'Changing chemcomp name from L-citrulline for database consistency' bmse000858 3 . . 2011-12-14 2011-11-08 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000858 4 . . 2012-09-13 2011-11-08 update BMRB 'Added PubChem SID 126596898 to database loop' bmse000858 5 . . 2012-09-18 2011-11-08 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000858 6 . . 2012-10-12 2011-11-08 update BMRB 'Set assigned_chemical_shifts with data from bmse000032' bmse000858 7 . . 2012-10-17 2011-11-08 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000858 8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000858 9 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000858 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000858 _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. bmse000858 1 2 T. Barrett T. ? bmse000858 1 3 D. Benson D. A. bmse000858 1 4 S. Bryant S. H. bmse000858 1 5 K. Canese K. ? bmse000858 1 6 V. Chetvenin V. ? bmse000858 1 7 D. Church D. M. bmse000858 1 8 M. DiCuccio M. ? bmse000858 1 9 R. Edgar R. ? bmse000858 1 10 S. Federhen S. ? bmse000858 1 11 L. Geer L. Y. bmse000858 1 12 W. Helmberg W. ? bmse000858 1 13 Y. Kapustin Y. ? bmse000858 1 14 D. Kenton D. L. bmse000858 1 15 O. Khovayko O. ? bmse000858 1 16 D. Lipman D. J. bmse000858 1 17 T. Madden T. L. bmse000858 1 18 D. Maglott D. R. bmse000858 1 19 J. Ostell J. ? bmse000858 1 20 K. Pruitt K. D. bmse000858 1 21 G. Schuler G. D. bmse000858 1 22 L. Schriml L. M. bmse000858 1 23 E. Sequeira E. ? bmse000858 1 24 S. Sherry S. T. bmse000858 1 25 K. Sirotkin K. ? bmse000858 1 26 A. Souvorov A. ? bmse000858 1 27 G. Starchenko G. ? bmse000858 1 28 T. Suzek T. O. bmse000858 1 29 R. Tatusov R. ? bmse000858 1 30 T. Tatusova T. A. bmse000858 1 31 L. Bagner L. ? bmse000858 1 32 E. Yaschenko E. ? bmse000858 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000858 _Assembly.ID 1 _Assembly.Name L-Citrulline _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_citrulline 1 $L_citrulline yes native no no bmse000858 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_citrulline _Entity.Sf_category entity _Entity.Sf_framecode L_citrulline _Entity.Entry_ID bmse000858 _Entity.ID 1 _Entity.Name L-citrulline _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 bmse000858 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 bmse000858 _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_citrulline n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000858 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 bmse000858 _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_citrulline 'chemical synthesis' bmse000858 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 bmse000858 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Citrulline _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N3 O3' _Chem_comp.Formula_weight 175.1857200000 _Chem_comp.Formula_mono_iso_wt_nat 175.095691299 _Chem_comp.Formula_mono_iso_wt_13C 181.115820326 _Chem_comp.Formula_mono_iso_wt_15N 178.086795979 _Chem_comp.Formula_mono_iso_wt_13C_15N 184.1069250056 _Chem_comp.Image_file_name bmse000858.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000858.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 L-Citrulline synonym bmse000858 1 N(delta)-Carbamylornithine synonym bmse000858 1 N5-Carbamoyl-L-ornithine synonym bmse000858 1 delta-Ureidonorvaline synonym bmse000858 1 Cit synonym bmse000858 1 'Ornithine, N5-carbamoyl-, L- (8CI)' synonym bmse000858 1 'Ornithine, N5-(aminocarbonyl)-' synonym bmse000858 1 'alpha-Amino-delta-ureidovaleric acid' synonym bmse000858 1 N5-(Aminocarbonyl)ornithine synonym bmse000858 1 CITRULLINE synonym bmse000858 1 '2-Amino-5-ureidovaleric acid' synonym bmse000858 1 L-Cytrulline synonym bmse000858 1 'Citrulline, L-' synonym bmse000858 1 Sitrulline synonym bmse000858 1 'L-Ornithine, N5-(aminocarbonyl)-' synonym bmse000858 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/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 ; INCHI na na bmse000858 1 InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHI ALATIS 3.003 bmse000858 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-amino-5-(carbamoylamino)pentanoic acid' IUPAC bmse000858 1 '(2S)-2-amino-5-ureido-pentanoic acid' IUPAC_TRADITIONAL bmse000858 1 '(2S)-2-amino-5-ureido-pentanoic acid' IUPAC_CAS bmse000858 1 '(2S)-2-amino-5-ureido-pentanoic acid' IUPAC_OPENEYE bmse000858 1 '(2S)-2-amino-5-(aminocarbonylamino)pentanoic acid' IUPAC_SYSTEMATIC bmse000858 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C(C[C@@H](C(=O)O)N)CNC(=O)N bmse000858 1 canonical C(CC(C(=O)O)N)CNC(=O)N bmse000858 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 6.0010 2.3100 1 bmse000858 1 O10 O 6.0010 3.3100 2 bmse000858 1 O11 O 6.8671 1.8100 3 bmse000858 1 C4 C 5.1350 1.8100 4 bmse000858 1 N7 N 4.2690 2.3100 5 bmse000858 1 C2 C 5.1350 0.8100 6 bmse000858 1 C1 C 4.2690 0.3100 7 bmse000858 1 C3 C 4.2690 -0.6900 8 bmse000858 1 N9 N 3.4030 -1.1900 9 bmse000858 1 C6 C 3.4030 -2.1900 10 bmse000858 1 O12 O 4.2690 -2.6900 11 bmse000858 1 N8 N 2.5369 -2.6900 12 bmse000858 1 H25 H 7.4040 2.1200 13 bmse000858 1 H19 H 5.1350 2.4300 14 bmse000858 1 H20 H 3.7321 2.0000 15 bmse000858 1 H21 H 4.2690 2.9300 16 bmse000858 1 H15 H 5.3471 0.2274 17 bmse000858 1 H16 H 5.7456 0.9177 18 bmse000858 1 H13 H 4.0569 0.8926 19 bmse000858 1 H14 H 3.6584 0.2023 20 bmse000858 1 H17 H 4.4810 -1.2726 21 bmse000858 1 H18 H 4.8796 -0.5823 22 bmse000858 1 H24 H 2.8660 -0.8800 23 bmse000858 1 H22 H 2.5369 -3.3100 24 bmse000858 1 H23 H 2.0000 -2.3800 25 bmse000858 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 bmse000858 1 O10 O2 BMRB bmse000858 1 O11 O3 BMRB bmse000858 1 C4 C4 BMRB bmse000858 1 N7 N5 BMRB bmse000858 1 C2 C6 BMRB bmse000858 1 C1 C7 BMRB bmse000858 1 C3 C8 BMRB bmse000858 1 N9 N9 BMRB bmse000858 1 C6 C10 BMRB bmse000858 1 O12 O11 BMRB bmse000858 1 N8 N12 BMRB bmse000858 1 H25 H13 BMRB bmse000858 1 H19 H14 BMRB bmse000858 1 H20 H15 BMRB bmse000858 1 H21 H16 BMRB bmse000858 1 H15 H17 BMRB bmse000858 1 H16 H18 BMRB bmse000858 1 H13 H19 BMRB bmse000858 1 H14 H20 BMRB bmse000858 1 H17 H21 BMRB bmse000858 1 H18 H22 BMRB bmse000858 1 H24 H23 BMRB bmse000858 1 H22 H24 BMRB bmse000858 1 H23 H25 BMRB bmse000858 1 C5 C5 ALATIS bmse000858 1 O10 O10 ALATIS bmse000858 1 O11 O11 ALATIS bmse000858 1 C4 C4 ALATIS bmse000858 1 N7 N7 ALATIS bmse000858 1 C2 C2 ALATIS bmse000858 1 C1 C1 ALATIS bmse000858 1 C3 C3 ALATIS bmse000858 1 N9 N9 ALATIS bmse000858 1 C6 C6 ALATIS bmse000858 1 O12 O12 ALATIS bmse000858 1 N8 N8 ALATIS bmse000858 1 H25 H25 ALATIS bmse000858 1 H19 H19 ALATIS bmse000858 1 H20 H20 ALATIS bmse000858 1 H21 H21 ALATIS bmse000858 1 H15 H15 ALATIS bmse000858 1 H16 H16 ALATIS bmse000858 1 H13 H13 ALATIS bmse000858 1 H14 H14 ALATIS bmse000858 1 H17 H17 ALATIS bmse000858 1 H18 H18 ALATIS bmse000858 1 H24 H24 ALATIS bmse000858 1 H22 H22 ALATIS bmse000858 1 H23 H23 ALATIS bmse000858 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 DOUB C5 O10 bmse000858 1 2 covalent SING C5 O11 bmse000858 1 3 covalent SING C5 C4 bmse000858 1 4 covalent SING O11 H25 bmse000858 1 5 covalent SING C4 N7 bmse000858 1 6 covalent SING C4 C2 bmse000858 1 7 covalent SING C4 H19 bmse000858 1 8 covalent SING N7 H20 bmse000858 1 9 covalent SING N7 H21 bmse000858 1 10 covalent SING C2 C1 bmse000858 1 11 covalent SING C2 H15 bmse000858 1 12 covalent SING C2 H16 bmse000858 1 13 covalent SING C1 C3 bmse000858 1 14 covalent SING C1 H13 bmse000858 1 15 covalent SING C1 H14 bmse000858 1 16 covalent SING C3 N9 bmse000858 1 17 covalent SING C3 H17 bmse000858 1 18 covalent SING C3 H18 bmse000858 1 19 covalent SING N9 C6 bmse000858 1 20 covalent SING N9 H24 bmse000858 1 21 covalent DOUB C6 O12 bmse000858 1 22 covalent SING C6 N8 bmse000858 1 23 covalent SING N8 H22 bmse000858 1 24 covalent SING N8 H23 bmse000858 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 126596898 sid L-Citrulline 'matching entry' bmse000858 1 no PubChem 152965 sid L-Citrulline 'matching entry' bmse000858 1 no PubChem 9750 cid L-Citrulline 'matching entry' bmse000858 1 no PubChem 3621 sid L-Citrulline 'matching entry' bmse000858 1 no KEGG C00327 'compound ID' L-Citrulline 'matching entry' bmse000858 1 no 'CAS Registry' 372-75-8 'registry number' L-Citrulline 'matching entry' bmse000858 1 no CHEBI 16349 ? L-Citrulline 'matching entry' bmse000858 1 no EINECS 206-759-6 ? L-Citrulline 'matching entry' bmse000858 1 no NSC 27425 ? L-Citrulline 'matching entry' bmse000858 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 bmse000858 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000858 _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-Citrulline 'natural abundance' 1 $L_citrulline Solute 100 mM sigma/aldrich L-Citrulline bmse000858 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000858 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000858 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000858 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000858 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 bmse000858 _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 bmse000858 1 temperature 298 K bmse000858 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000858 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000858 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000858 1 Processing bmse000858 1 'Data analysis' bmse000858 1 'Peak picking' bmse000858 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 bmse000858 _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 bmse000858 _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 bmse000858 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000858 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000858 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000858 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000858 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000858 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000858 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' bmse000858 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000858 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000858 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000858 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000858 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000858 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000858 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000858 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000858 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000858 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000858 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000858 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000858 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000858 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000858 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000858 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000858 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000858 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000858 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000858 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000858 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 bmse000858 _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 bmse000858 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000858 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 bmse000858 _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 bmse000032' 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 C5 C 13 177.428 1 C1 bmse000858 1 2 1 1 1 C4 C 13 57.203 1 C4 bmse000858 1 3 1 1 1 C2 C 13 30.459 1 C6 bmse000858 1 4 1 1 1 C1 C 13 27.680 1 C7 bmse000858 1 5 1 1 1 C3 C 13 41.913 1 C8 bmse000858 1 6 1 1 1 C6 C 13 164.305 1 C10 bmse000858 1 7 1 1 1 H19 H 1 3.743 1 H14 bmse000858 1 8 1 1 1 H15 H 1 1.865 1 H17 bmse000858 1 9 1 1 1 H16 H 1 1.865 1 H18 bmse000858 1 10 1 1 1 H13 H 1 1.559 1 H19 bmse000858 1 11 1 1 1 H14 H 1 1.559 1 H20 bmse000858 1 12 1 1 1 H17 H 1 3.134 1 H21 bmse000858 1 13 1 1 1 H18 H 1 3.134 1 H22 bmse000858 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 bmse000858 _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 bmse000858 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 bmse000858 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000858 1 2 bmse000858 1 3 bmse000858 1 4 bmse000858 1 5 bmse000858 1 6 bmse000858 1 7 bmse000858 1 8 bmse000858 1 9 bmse000858 1 10 bmse000858 1 11 bmse000858 1 12 bmse000858 1 13 bmse000858 1 14 bmse000858 1 15 bmse000858 1 16 bmse000858 1 17 bmse000858 1 18 bmse000858 1 19 bmse000858 1 20 bmse000858 1 21 bmse000858 1 22 bmse000858 1 23 bmse000858 1 24 bmse000858 1 25 bmse000858 1 26 bmse000858 1 27 bmse000858 1 28 bmse000858 1 29 bmse000858 1 30 bmse000858 1 31 bmse000858 1 32 bmse000858 1 33 bmse000858 1 34 bmse000858 1 35 bmse000858 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 6.04 Height bmse000858 1 2 10.42 Height bmse000858 1 3 6.35 Height bmse000858 1 4 1.03 Height bmse000858 1 5 7.22 Height bmse000858 1 6 7.72 Height bmse000858 1 7 14.07 Height bmse000858 1 8 15.00 Height bmse000858 1 9 7.42 Height bmse000858 1 10 7.82 Height bmse000858 1 11 1.21 Height bmse000858 1 12 1.62 Height bmse000858 1 13 1.69 Height bmse000858 1 14 2.86 Height bmse000858 1 15 2.24 Height bmse000858 1 16 5.20 Height bmse000858 1 17 7.48 Height bmse000858 1 18 10.05 Height bmse000858 1 19 7.18 Height bmse000858 1 20 4.55 Height bmse000858 1 21 3.21 Height bmse000858 1 22 1.53 Height bmse000858 1 23 1.42 Height bmse000858 1 24 2.40 Height bmse000858 1 25 3.21 Height bmse000858 1 26 3.29 Height bmse000858 1 27 3.12 Height bmse000858 1 28 2.23 Height bmse000858 1 29 1.65 Height bmse000858 1 30 2.40 Height bmse000858 1 31 3.26 Height bmse000858 1 32 3.43 Height bmse000858 1 33 2.95 Height bmse000858 1 34 2.14 Height bmse000858 1 35 1.21 Height bmse000858 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 3.7555 bmse000858 1 2 1 3.7453 bmse000858 1 3 1 3.7352 bmse000858 1 4 1 3.1605 bmse000858 1 5 1 3.1484 bmse000858 1 6 1 3.1455 bmse000858 1 7 1 3.1372 bmse000858 1 8 1 3.1342 bmse000858 1 9 1 3.1260 bmse000858 1 10 1 3.1229 bmse000858 1 11 1 3.1110 bmse000858 1 12 1 1.9114 bmse000858 1 13 1 1.9021 bmse000858 1 14 1 1.8968 bmse000858 1 15 1 1.8930 bmse000858 1 16 1 1.8875 bmse000858 1 17 1 1.8787 bmse000858 1 18 1 1.8692 bmse000858 1 19 1 1.8596 bmse000858 1 20 1 1.8516 bmse000858 1 21 1 1.8414 bmse000858 1 22 1 1.8272 bmse000858 1 23 1 1.6217 bmse000858 1 24 1 1.6108 bmse000858 1 25 1 1.5999 bmse000858 1 26 1 1.5907 bmse000858 1 27 1 1.5813 bmse000858 1 28 1 1.5710 bmse000858 1 29 1 1.5608 bmse000858 1 30 1 1.5504 bmse000858 1 31 1 1.5405 bmse000858 1 32 1 1.5301 bmse000858 1 33 1 1.5209 bmse000858 1 34 1 1.5103 bmse000858 1 35 1 1.4997 bmse000858 1 stop_ save_