data_bmse000950 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000950 _Entry.Title creatine _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/BMSE000950 _Entry.BMRB_internal_directory_name creatine 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. ? bmse000950 2 Mark Anderson M. E. bmse000950 3 John Markley J. L. bmse000950 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 bmse000950 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000950 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000950 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 4 bmse000950 '1H chemical shifts' 5 bmse000950 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' bmse000950 2 . . 2012-09-13 2012-04-25 update BMRB 'Added PubChem SID 144080951 to database loop' bmse000950 3 . . 2012-09-18 2012-04-25 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000950 4 . . 2012-10-12 2012-04-25 update BMRB 'Set assigned_chemical_shifts with data from bmse000078' bmse000950 5 . . 2012-10-17 2012-04-25 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000950 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000950 7 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000950 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000950 _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. bmse000950 1 2 T. Barrett T. ? bmse000950 1 3 D. Benson D. A. bmse000950 1 4 S. Bryant S. H. bmse000950 1 5 K. Canese K. ? bmse000950 1 6 V. Chetvenin V. ? bmse000950 1 7 D. Church D. M. bmse000950 1 8 M. DiCuccio M. ? bmse000950 1 9 R. Edgar R. ? bmse000950 1 10 S. Federhen S. ? bmse000950 1 11 L. Geer L. Y. bmse000950 1 12 W. Helmberg W. ? bmse000950 1 13 Y. Kapustin Y. ? bmse000950 1 14 D. Kenton D. L. bmse000950 1 15 O. Khovayko O. ? bmse000950 1 16 D. Lipman D. J. bmse000950 1 17 T. Madden T. L. bmse000950 1 18 D. Maglott D. R. bmse000950 1 19 J. Ostell J. ? bmse000950 1 20 K. Pruitt K. D. bmse000950 1 21 G. Schuler G. D. bmse000950 1 22 L. Schriml L. M. bmse000950 1 23 E. Sequeira E. ? bmse000950 1 24 S. Sherry S. T. bmse000950 1 25 K. Sirotkin K. ? bmse000950 1 26 A. Souvorov A. ? bmse000950 1 27 G. Starchenko G. ? bmse000950 1 28 T. Suzek T. O. bmse000950 1 29 R. Tatusov R. ? bmse000950 1 30 T. Tatusova T. A. bmse000950 1 31 L. Bagner L. ? bmse000950 1 32 E. Yaschenko E. ? bmse000950 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000950 _Assembly.ID 1 _Assembly.Name Creatine _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 creatine 1 $creatine yes native no no bmse000950 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_creatine _Entity.Sf_category entity _Entity.Sf_framecode creatine _Entity.Entry_ID bmse000950 _Entity.ID 1 _Entity.Name creatine _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 bmse000950 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 bmse000950 _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 $creatine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000950 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 bmse000950 _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 $creatine 'chemical synthesis' bmse000950 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 bmse000950 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Creatine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N3 O2' _Chem_comp.Formula_weight 131.1331600000 _Chem_comp.Formula_mono_iso_wt_nat 131.069476549 _Chem_comp.Formula_mono_iso_wt_13C 135.0828959 _Chem_comp.Formula_mono_iso_wt_15N 134.060581228 _Chem_comp.Formula_mono_iso_wt_13C_15N 138.0740005795 _Chem_comp.Image_file_name bmse000950.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000950.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 'alpha-Methylguanidino acetic acid' synonym bmse000950 1 N-Methyl-N-guanylglycine synonym bmse000950 1 Kreatin synonym bmse000950 1 Methylglycocyamine synonym bmse000950 1 Creatine synonym bmse000950 1 Krebiozon synonym bmse000950 1 N-Amidinosarcosine synonym bmse000950 1 'Glycine, N-(aminoiminomethyl)-N-methyl-' synonym bmse000950 1 'Creatine, hydrate' synonym bmse000950 1 '(alpha-Methylguanido)acetic acid' synonym bmse000950 1 Creatin synonym bmse000950 1 Pyrolysate synonym bmse000950 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/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHI na na bmse000950 1 InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHI ALATIS 3.003 bmse000950 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 '2-(carbamimidoyl-methyl-amino)acetic acid' IUPAC bmse000950 1 '2-(amidino-methyl-amino)acetic acid' IUPAC_TRADITIONAL bmse000950 1 '2-(amidino-methyl-amino)acetic acid' IUPAC_CAS bmse000950 1 '2-(amidino-methyl-amino)acetic acid' IUPAC_OPENEYE bmse000950 1 '2-(carbamimidoyl-methyl-amino)ethanoic acid' IUPAC_SYSTEMATIC bmse000950 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CN(CC(=O)O)C(=N)N bmse000950 1 canonical CN(CC(=O)O)C(=N)N bmse000950 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 C4 C 3.4030 -0.0950 1 bmse000950 1 N7 N 4.2690 0.4050 2 bmse000950 1 N5 N 3.4030 -1.0950 3 bmse000950 1 C3 C 6.0010 0.4050 4 bmse000950 1 C2 C 5.1350 -0.0950 5 bmse000950 1 O8 O 6.0010 1.4050 6 bmse000950 1 N6 N 2.5369 0.4050 7 bmse000950 1 O9 O 6.8671 -0.0950 8 bmse000950 1 C1 C 4.2690 1.4050 9 bmse000950 1 H15 H 2.8660 -1.4050 10 bmse000950 1 H13 H 4.7365 -0.5699 11 bmse000950 1 H14 H 5.5335 -0.5699 12 bmse000950 1 H16 H 2.0000 0.0950 13 bmse000950 1 H17 H 2.5369 1.0250 14 bmse000950 1 H18 H 7.4040 0.2150 15 bmse000950 1 H10 H 4.8890 1.4050 16 bmse000950 1 H11 H 4.2690 2.0250 17 bmse000950 1 H12 H 3.6490 1.4050 18 bmse000950 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C4 C1 BMRB bmse000950 1 N7 N2 BMRB bmse000950 1 N5 N3 BMRB bmse000950 1 C3 C4 BMRB bmse000950 1 C2 C5 BMRB bmse000950 1 O8 O6 BMRB bmse000950 1 N6 N7 BMRB bmse000950 1 O9 O8 BMRB bmse000950 1 C1 C9 BMRB bmse000950 1 H15 H10 BMRB bmse000950 1 H13 H11 BMRB bmse000950 1 H14 H12 BMRB bmse000950 1 H16 H13 BMRB bmse000950 1 H17 H14 BMRB bmse000950 1 H18 H15 BMRB bmse000950 1 H10 H16 BMRB bmse000950 1 H11 H17 BMRB bmse000950 1 H12 H18 BMRB bmse000950 1 C4 C4 ALATIS bmse000950 1 N7 N7 ALATIS bmse000950 1 N5 N5 ALATIS bmse000950 1 C3 C3 ALATIS bmse000950 1 C2 C2 ALATIS bmse000950 1 O8 O8 ALATIS bmse000950 1 N6 N6 ALATIS bmse000950 1 O9 O9 ALATIS bmse000950 1 C1 C1 ALATIS bmse000950 1 H15 H15 ALATIS bmse000950 1 H13 H13 ALATIS bmse000950 1 H14 H14 ALATIS bmse000950 1 H16 H16 ALATIS bmse000950 1 H17 H17 ALATIS bmse000950 1 H18 H18 ALATIS bmse000950 1 H10 H10 ALATIS bmse000950 1 H11 H11 ALATIS bmse000950 1 H12 H12 ALATIS bmse000950 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 C4 N7 bmse000950 1 2 covalent DOUB C4 N5 bmse000950 1 3 covalent SING C4 N6 bmse000950 1 4 covalent SING N7 C2 bmse000950 1 5 covalent SING N7 C1 bmse000950 1 6 covalent SING N5 H15 bmse000950 1 7 covalent SING C3 C2 bmse000950 1 8 covalent DOUB C3 O8 bmse000950 1 9 covalent SING C3 O9 bmse000950 1 10 covalent SING C2 H13 bmse000950 1 11 covalent SING C2 H14 bmse000950 1 12 covalent SING N6 H16 bmse000950 1 13 covalent SING N6 H17 bmse000950 1 14 covalent SING O9 H18 bmse000950 1 15 covalent SING C1 H10 bmse000950 1 16 covalent SING C1 H11 bmse000950 1 17 covalent SING C1 H12 bmse000950 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 144080951 sid Creatine 'matching entry' bmse000950 1 no PubChem 148804 sid Creatine 'matching entry' bmse000950 1 no PubChem 586 cid Creatine 'matching entry' bmse000950 1 no PubChem 3594 sid Creatine 'matching entry' bmse000950 1 no KEGG C00300 'compound ID' Creatine 'matching entry' bmse000950 1 no 'CAS Registry' 57-00-1 'registry number' Creatine 'matching entry' bmse000950 1 no CHEBI 16919 ? Creatine 'matching entry' bmse000950 1 no EINECS 200-306-6 ? Creatine 'matching entry' bmse000950 1 no NSC 8752 ? Creatine 'matching entry' bmse000950 1 no PDB CRN 'Chemical Component' Creatine 'matching entry' bmse000950 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 bmse000950 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000950 _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 Creatine 'natural abundance' 1 $creatine Solute 100 mM sigma/aldrich Creatine bmse000950 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000950 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000950 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000950 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000950 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 bmse000950 _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 bmse000950 1 temperature 298 K bmse000950 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000950 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000950 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000950 1 Processing bmse000950 1 'Data analysis' bmse000950 1 'Peak picking' bmse000950 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 bmse000950 _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 bmse000950 _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 bmse000950 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000950 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000950 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000950 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000950 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000950 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000950 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000950 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000950 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' bmse000950 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000950 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000950 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000950 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000950 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000950 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000950 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000950 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000950 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000950 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000950 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000950 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000950 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000950 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000950 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000950 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000950 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000950 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000950 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000950 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000950 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000950 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000950 1 9 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000950 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 bmse000950 _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 bmse000950 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000950 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 bmse000950 _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 bmse000078' 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 C4 C 13 159.820 1 C1 bmse000950 1 2 1 1 1 C3 C 13 177.426 1 C4 bmse000950 1 3 1 1 1 C2 C 13 56.555 1 C5 bmse000950 1 4 1 1 1 C1 C 13 39.653 1 C9 bmse000950 1 5 1 1 1 H13 H 1 3.920 1 H11 bmse000950 1 6 1 1 1 H14 H 1 3.920 1 H12 bmse000950 1 7 1 1 1 H10 H 1 3.024 1 H16 bmse000950 1 8 1 1 1 H11 H 1 3.024 1 H17 bmse000950 1 9 1 1 1 H12 H 1 3.024 1 H18 bmse000950 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 bmse000950 _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 bmse000950 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 bmse000950 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000950 1 2 bmse000950 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 11.12 Height bmse000950 1 2 15.00 Height bmse000950 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 3.9188 bmse000950 1 2 1 3.0219 bmse000950 1 stop_ save_