data_bmse000029 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000029 _Entry.Title L_arginine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000029 _Entry.BMRB_internal_directory_name L_arginine 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. ? bmse000029 2 Mark Anderson M. E. bmse000029 3 John Markley J. L. bmse000029 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 bmse000029 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000029 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000029 '1H chemical shifts' 7 bmse000029 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000029 2 . . 2006-12-12 2006-02-23 update Author 'Assignments provided by Brendan Hodis of MMC' bmse000029 3 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000029 4 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000029 5 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000029 6 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000029 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000029 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000029 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000029 10 . . 2010-10-29 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000029 11 . . 2010-10-29 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000029 12 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000029 13 . . 2010-11-30 2006-02-23 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000029 14 . . 2010-12-01 2006-02-23 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000029 15 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000029 16 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000029 17 . . 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000029 18 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000029 19 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from L-arginine for database consistency' bmse000029 20 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000029 21 . . 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000029 22 . . 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000029 23 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000029 24 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000029 25 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000029 26 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164878 to database loop' bmse000029 27 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000029 28 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000029 29 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000029 30 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000029 31 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000029 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000029 _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. bmse000029 1 2 T. Barrett T. ? bmse000029 1 3 D. Benson D. A. bmse000029 1 4 S. Bryant S. H. bmse000029 1 5 K. Canese K. ? bmse000029 1 6 V. Chetvenin V. ? bmse000029 1 7 D. Church D. M. bmse000029 1 8 M. DiCuccio M. ? bmse000029 1 9 R. Edgar R. ? bmse000029 1 10 S. Federhen S. ? bmse000029 1 11 L. Geer L. Y. bmse000029 1 12 W. Helmberg W. ? bmse000029 1 13 Y. Kapustin Y. ? bmse000029 1 14 D. Kenton D. L. bmse000029 1 15 O. Khovayko O. ? bmse000029 1 16 D. Lipman D. J. bmse000029 1 17 T. Madden T. L. bmse000029 1 18 D. Maglott D. R. bmse000029 1 19 J. Ostell J. ? bmse000029 1 20 K. Pruitt K. D. bmse000029 1 21 G. Schuler G. D. bmse000029 1 22 L. Schriml L. M. bmse000029 1 23 E. Sequeira E. ? bmse000029 1 24 S. Sherry S. T. bmse000029 1 25 K. Sirotkin K. ? bmse000029 1 26 A. Souvorov A. ? bmse000029 1 27 G. Starchenko G. ? bmse000029 1 28 T. Suzek T. O. bmse000029 1 29 R. Tatusov R. ? bmse000029 1 30 T. Tatusova T. A. bmse000029 1 31 L. Bagner L. ? bmse000029 1 32 E. Yaschenko E. ? bmse000029 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000029 _Assembly.ID 1 _Assembly.Name L-Arginine _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_arginine 1 $L_arginine yes native no no bmse000029 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_arginine _Entity.Sf_category entity _Entity.Sf_framecode L_arginine _Entity.Entry_ID bmse000029 _Entity.ID 1 _Entity.Name L-arginine _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 bmse000029 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 bmse000029 _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_arginine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000029 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 bmse000029 _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_arginine 'chemical synthesis' bmse000029 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 bmse000029 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Arginine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N4 O2' _Chem_comp.Formula_weight 174.2009600000 _Chem_comp.Formula_mono_iso_wt_nat 174.111675714 _Chem_comp.Formula_mono_iso_wt_13C 180.131804741 _Chem_comp.Formula_mono_iso_wt_15N 178.099815287 _Chem_comp.Formula_mono_iso_wt_13C_15N 184.119944314 _Chem_comp.Image_file_name bmse000029.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000029.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-(+)-Arginine synonym bmse000029 1 '(S)-2-Amino-5-guanidinovaleric acid' synonym bmse000029 1 L-Arginine synonym bmse000029 1 '(S)-2-Amino-5-((aminoiminomethyl)amino)pentanoic acid' synonym bmse000029 1 'L-Ornithine, N5-(aminoiminomethyl)-' synonym bmse000029 1 (L)-Arginine synonym bmse000029 1 Arginine synonym bmse000029 1 'Pentanoic acid, 2-amino-5-((aminoiminomethyl)amino)-, (S)-' synonym bmse000029 1 'L-alpha-Amino-delta-guanidinovaleric acid' synonym bmse000029 1 '1-Amino-4-guanidovaleric acid' synonym bmse000029 1 'L-Norvaline, 5-((aminoiminomethyl)amino)-' synonym bmse000029 1 Arginina synonym bmse000029 1 'ARGININE, L-' synonym bmse000029 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/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ; INCHI na na bmse000029 1 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHI ALATIS 3.003 bmse000029 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-(diaminomethylideneamino)pentanoic acid' IUPAC bmse000029 1 '(2S)-2-amino-5-guanidino-pentanoic acid' IUPAC_TRADITIONAL bmse000029 1 '(2S)-2-amino-5-guanidino-pentanoic acid' IUPAC_CAS bmse000029 1 '(2S)-2-amino-5-guanidino-pentanoic acid' IUPAC_OPENEYE bmse000029 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)CN=C(N)N bmse000029 1 canonical C(CC(C(=O)O)N)CN=C(N)N bmse000029 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 N7 N 4.2690 2.3100 1 bmse000029 1 C4 C 5.1350 1.8100 2 bmse000029 1 C5 C 6.0010 2.3100 3 bmse000029 1 O11 O 6.0010 3.3100 4 bmse000029 1 C2 C 5.1350 0.8100 5 bmse000029 1 C1 C 4.2690 0.3100 6 bmse000029 1 C3 C 4.2690 -0.6900 7 bmse000029 1 N10 N 3.4030 -1.1900 8 bmse000029 1 C6 C 3.4030 -2.1900 9 bmse000029 1 N8 N 2.5369 -2.6900 10 bmse000029 1 N9 N 4.2690 -2.6900 11 bmse000029 1 O12 O 6.8671 1.8100 12 bmse000029 1 H20 H 3.7321 2.0000 13 bmse000029 1 H21 H 4.2690 2.9300 14 bmse000029 1 H19 H 5.1350 2.4300 15 bmse000029 1 H15 H 5.3471 0.2274 16 bmse000029 1 H16 H 5.7456 0.9177 17 bmse000029 1 H13 H 4.0569 0.8926 18 bmse000029 1 H14 H 3.6584 0.2023 19 bmse000029 1 H17 H 4.4810 -1.2726 20 bmse000029 1 H18 H 4.8796 -0.5823 21 bmse000029 1 H22 H 2.5369 -3.3100 22 bmse000029 1 H23 H 2.0000 -2.3800 23 bmse000029 1 H24 H 4.2690 -3.3100 24 bmse000029 1 H25 H 4.8059 -2.3800 25 bmse000029 1 H26 H 7.4040 2.1200 26 bmse000029 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N7 N1 BMRB bmse000029 1 C4 C2 BMRB bmse000029 1 C5 C3 BMRB bmse000029 1 O11 O4 BMRB bmse000029 1 C2 C5 BMRB bmse000029 1 C1 C6 BMRB bmse000029 1 C3 C7 BMRB bmse000029 1 N10 N8 BMRB bmse000029 1 C6 C9 BMRB bmse000029 1 N8 N10 BMRB bmse000029 1 N9 N11 BMRB bmse000029 1 O12 O12 BMRB bmse000029 1 H20 H13 BMRB bmse000029 1 H21 H14 BMRB bmse000029 1 H19 H15 BMRB bmse000029 1 H15 H16 BMRB bmse000029 1 H16 H17 BMRB bmse000029 1 H13 H18 BMRB bmse000029 1 H14 H19 BMRB bmse000029 1 H17 H20 BMRB bmse000029 1 H18 H21 BMRB bmse000029 1 H22 H22 BMRB bmse000029 1 H23 H23 BMRB bmse000029 1 H24 H24 BMRB bmse000029 1 H25 H25 BMRB bmse000029 1 H26 H26 BMRB bmse000029 1 N7 N7 ALATIS bmse000029 1 C4 C4 ALATIS bmse000029 1 C5 C5 ALATIS bmse000029 1 O11 O11 ALATIS bmse000029 1 C2 C2 ALATIS bmse000029 1 C1 C1 ALATIS bmse000029 1 C3 C3 ALATIS bmse000029 1 N10 N10 ALATIS bmse000029 1 C6 C6 ALATIS bmse000029 1 N8 N8 ALATIS bmse000029 1 N9 N9 ALATIS bmse000029 1 O12 O12 ALATIS bmse000029 1 H20 H20 ALATIS bmse000029 1 H21 H21 ALATIS bmse000029 1 H19 H19 ALATIS bmse000029 1 H15 H15 ALATIS bmse000029 1 H16 H16 ALATIS bmse000029 1 H13 H13 ALATIS bmse000029 1 H14 H14 ALATIS bmse000029 1 H17 H17 ALATIS bmse000029 1 H18 H18 ALATIS bmse000029 1 H22 H22 ALATIS bmse000029 1 H23 H23 ALATIS bmse000029 1 H24 H24 ALATIS bmse000029 1 H25 H25 ALATIS bmse000029 1 H26 H26 ALATIS bmse000029 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 bmse000029 1 2 covalent SING N7 H20 bmse000029 1 3 covalent SING N7 H21 bmse000029 1 4 covalent SING C4 C5 bmse000029 1 5 covalent SING C4 C2 bmse000029 1 6 covalent SING C4 H19 bmse000029 1 7 covalent DOUB C5 O11 bmse000029 1 8 covalent SING C5 O12 bmse000029 1 9 covalent SING C2 C1 bmse000029 1 10 covalent SING C2 H15 bmse000029 1 11 covalent SING C2 H16 bmse000029 1 12 covalent SING C1 C3 bmse000029 1 13 covalent SING C1 H13 bmse000029 1 14 covalent SING C1 H14 bmse000029 1 15 covalent SING C3 N10 bmse000029 1 16 covalent SING C3 H17 bmse000029 1 17 covalent SING C3 H18 bmse000029 1 18 covalent DOUB N10 C6 bmse000029 1 19 covalent SING C6 N8 bmse000029 1 20 covalent SING C6 N9 bmse000029 1 21 covalent SING N8 H22 bmse000029 1 22 covalent SING N8 H23 bmse000029 1 23 covalent SING N9 H24 bmse000029 1 24 covalent SING N9 H25 bmse000029 1 25 covalent SING O12 H26 bmse000029 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 85164878 sid L-Arginine 'matching entry' bmse000029 1 no PubChem 149262 sid L-Arginine 'matching entry' bmse000029 1 no PubChem 6322 cid L-Arginine 'matching entry' bmse000029 1 no PubChem 3362 sid L-Arginine 'matching entry' bmse000029 1 no KEGG C00062 'compound ID' L-Arginine 'matching entry' bmse000029 1 no 'CAS Registry' 142-49-4 'registry number' L-Arginine 'matching entry' bmse000029 1 no 'CAS Registry' 7004-12-8 'registry number' L-Arginine 'matching entry' bmse000029 1 no 'CAS Registry' 74-79-3 'registry number' L-Arginine 'matching entry' bmse000029 1 no CHEBI 16467 ? L-Arginine 'matching entry' bmse000029 1 no 'Beilstein Handbook Reference' 4-04-00-02648 ? L-Arginine 'matching entry' bmse000029 1 no CCRIS 3609 ? L-Arginine 'matching entry' bmse000029 1 no HSDB 1429 ? L-Arginine 'matching entry' bmse000029 1 no EINECS 200-811-1 ? L-Arginine 'matching entry' bmse000029 1 no NSC 206269 ? L-Arginine 'matching entry' bmse000029 1 no PDB ARG 'Chemical Component' L-Arginine 'matching entry' bmse000029 1 no PDB ARG_LFOH 'Chemical Component' L-Arginine 'matching entry' bmse000029 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 bmse000029 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000029 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _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-Arginine 1 $L_arginine Solute 100 mM sigma/aldrich L-Arginine bmse000029 1 2 D2O 1 ? Solvent 100 % ? ? bmse000029 1 3 'sodium phosphate' 1 ? Buffer 50 mM ? ? bmse000029 1 4 'sodium azide' 1 ? Cytocide 500 uM ? ? bmse000029 1 5 DSS 1 ? Reference 500 uM ? ? bmse000029 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000029 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _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-Arginine 1 $L_arginine Solute 0.5 mM sigma/aldrich L-Arginine bmse000029 2 2 D2O 1 ? Solvent 100 % ? ? bmse000029 2 3 'sodium phosphate' 1 ? Buffer 50 mM ? ? bmse000029 2 4 'sodium azide' 1 ? Cytocide 500 uM ? ? bmse000029 2 5 DSS 1 ? Reference 2.5 uM ? ? bmse000029 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000029 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _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-Arginine 1 $L_arginine Solute 2.0 mM sigma/aldrich L-Arginine bmse000029 3 2 D2O 1 ? Solvent 100 % ? ? bmse000029 3 3 'sodium phosphate' 1 ? Buffer 50 mM ? ? bmse000029 3 4 'sodium azide' 1 ? Cytocide 500 uM ? ? bmse000029 3 5 DSS 1 ? Reference 10 uM ? ? bmse000029 3 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 bmse000029 _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 bmse000029 1 temperature 298 K bmse000029 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000029 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000029 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000029 1 Processing bmse000029 1 'Data analysis' bmse000029 1 'Peak picking' bmse000029 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000029 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000029 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000029 2 'Peak picking' bmse000029 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000029 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000029 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000029 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 11 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000029 1 12 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000029 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 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000029 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000029 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000029 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000029 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000029 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000029 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000029 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000029 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000029 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000029 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000029 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000029 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000029 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000029 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000029 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000029 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000029 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000029 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000029 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000029 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000029 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000029 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000029 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000029 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000029 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000029 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000029 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000029 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000029 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000029 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000029 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000029 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000029 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000029 1 11 9 text/directory nmr/set01/ 'NMR experiment directory' bmse000029 1 11 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000029 1 11 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000029 1 12 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000029 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 bmse000029 _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 bmse000029 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000029 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 bmse000029 _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 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H, 0.5 mM' 1 $sample_1 bmse000029 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000029 1 3 '1D 1H' 1 $sample_1 bmse000029 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000029 1 5 '1D 13C' 1 $sample_1 bmse000029 1 6 '1D DEPT90' 1 $sample_1 bmse000029 1 7 '1D DEPT135' 1 $sample_1 bmse000029 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000029 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000029 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000029 1 11 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000029 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000029 1 stop_ 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 57.002 1 C2 bmse000029 1 2 1 1 1 C5 C 13 177.238 1 C3 bmse000029 1 3 1 1 1 C2 C 13 30.281 1 C5 bmse000029 1 4 1 1 1 C1 C 13 26.577 1 C6 bmse000029 1 5 1 1 1 C3 C 13 43.201 1 C7 bmse000029 1 6 1 1 1 C6 C 13 159.504 1 C9 bmse000029 1 7 1 1 1 H19 H 1 3.764 1 H15 bmse000029 1 8 1 1 1 H15 H 1 1.909 1 H16 bmse000029 1 9 1 1 1 H16 H 1 1.909 1 H17 bmse000029 1 10 1 1 1 H13 H 1 1.679 1 H18 bmse000029 1 11 1 1 1 H14 H 1 1.679 1 H19 bmse000029 1 12 1 1 1 H17 H 1 3.236 1 H20 bmse000029 1 13 1 1 1 H18 H 1 3.236 1 H21 bmse000029 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000029 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _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' 6493.50649350649 bmse000029 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 bmse000029 1 2 $software_2 bmse000029 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000029 1 2 bmse000029 1 3 bmse000029 1 4 bmse000029 1 5 bmse000029 1 6 bmse000029 1 7 bmse000029 1 8 bmse000029 1 9 bmse000029 1 10 bmse000029 1 11 bmse000029 1 12 bmse000029 1 13 bmse000029 1 14 bmse000029 1 15 bmse000029 1 16 bmse000029 1 17 bmse000029 1 18 bmse000029 1 19 bmse000029 1 20 bmse000029 1 21 bmse000029 1 22 bmse000029 1 23 bmse000029 1 24 bmse000029 1 25 bmse000029 1 26 bmse000029 1 27 bmse000029 1 28 bmse000029 1 29 bmse000029 1 30 bmse000029 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 0.10 Height bmse000029 1 2 0.21 Height bmse000029 1 3 0.10 Height bmse000029 1 4 0.17 Height bmse000029 1 5 0.37 Height bmse000029 1 6 0.18 Height bmse000029 1 7 0.04 Height bmse000029 1 8 0.05 Height bmse000029 1 9 0.08 Height bmse000029 1 10 0.12 Height bmse000029 1 11 0.09 Height bmse000029 1 12 0.12 Height bmse000029 1 13 0.11 Height bmse000029 1 14 0.06 Height bmse000029 1 15 0.03 Height bmse000029 1 16 0.04 Height bmse000029 1 17 0.05 Height bmse000029 1 18 0.04 Height bmse000029 1 19 0.04 Height bmse000029 1 20 0.05 Height bmse000029 1 21 0.04 Height bmse000029 1 22 0.02 Height bmse000029 1 23 0.04 Height bmse000029 1 24 0.05 Height bmse000029 1 25 0.04 Height bmse000029 1 26 0.04 Height bmse000029 1 27 0.04 Height bmse000029 1 28 0.03 Height bmse000029 1 29 0.03 Height bmse000029 1 30 0.02 Height bmse000029 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 3.7722 bmse000029 1 2 1 3.7600 bmse000029 1 3 1 3.7480 bmse000029 1 4 1 3.2459 bmse000029 1 5 1 3.2321 bmse000029 1 6 1 3.2184 bmse000029 1 7 1 1.9336 bmse000029 1 8 1 1.9299 bmse000029 1 9 1 1.9211 bmse000029 1 10 1 1.9155 bmse000029 1 11 1 1.9098 bmse000029 1 12 1 1.9028 bmse000029 1 13 1 1.8983 bmse000029 1 14 1 1.8857 bmse000029 1 15 1 1.7460 bmse000029 1 16 1 1.7319 bmse000029 1 17 1 1.7193 bmse000029 1 18 1 1.7140 bmse000029 1 19 1 1.7062 bmse000029 1 20 1 1.6999 bmse000029 1 21 1 1.6865 bmse000029 1 22 1 1.6742 bmse000029 1 23 1 1.6613 bmse000029 1 24 1 1.6483 bmse000029 1 25 1 1.6403 bmse000029 1 26 1 1.6341 bmse000029 1 27 1 1.6276 bmse000029 1 28 1 1.6195 bmse000029 1 29 1 1.6149 bmse000029 1 30 1 1.6007 bmse000029 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000029 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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' 6493.50649350649 bmse000029 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000029 2 2 $software_2 bmse000029 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000029 2 2 bmse000029 2 3 bmse000029 2 4 bmse000029 2 5 bmse000029 2 6 bmse000029 2 7 bmse000029 2 8 bmse000029 2 9 bmse000029 2 10 bmse000029 2 11 bmse000029 2 12 bmse000029 2 13 bmse000029 2 14 bmse000029 2 15 bmse000029 2 16 bmse000029 2 17 bmse000029 2 18 bmse000029 2 19 bmse000029 2 20 bmse000029 2 21 bmse000029 2 22 bmse000029 2 23 bmse000029 2 24 bmse000029 2 25 bmse000029 2 26 bmse000029 2 27 bmse000029 2 28 bmse000029 2 29 bmse000029 2 30 bmse000029 2 31 bmse000029 2 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 0.90 Height bmse000029 2 2 1.92 Height bmse000029 2 3 0.89 Height bmse000029 2 4 1.53 Height bmse000029 2 5 3.29 Height bmse000029 2 6 1.54 Height bmse000029 2 7 0.41 Height bmse000029 2 8 0.42 Height bmse000029 2 9 0.73 Height bmse000029 2 10 1.00 Height bmse000029 2 11 0.71 Height bmse000029 2 12 0.99 Height bmse000029 2 13 1.02 Height bmse000029 2 14 0.57 Height bmse000029 2 15 0.23 Height bmse000029 2 16 0.31 Height bmse000029 2 17 0.45 Height bmse000029 2 18 0.34 Height bmse000029 2 19 0.38 Height bmse000029 2 20 0.44 Height bmse000029 2 21 0.15 Height bmse000029 2 22 0.33 Height bmse000029 2 23 0.18 Height bmse000029 2 24 0.38 Height bmse000029 2 25 0.47 Height bmse000029 2 26 0.34 Height bmse000029 2 27 0.37 Height bmse000029 2 28 0.35 Height bmse000029 2 29 0.25 Height bmse000029 2 30 0.26 Height bmse000029 2 31 0.16 Height bmse000029 2 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 3.7710 bmse000029 2 2 1 3.7588 bmse000029 2 3 1 3.7467 bmse000029 2 4 1 3.2457 bmse000029 2 5 1 3.2319 bmse000029 2 6 1 3.2182 bmse000029 2 7 1 1.9314 bmse000029 2 8 1 1.9280 bmse000029 2 9 1 1.9184 bmse000029 2 10 1 1.9132 bmse000029 2 11 1 1.9077 bmse000029 2 12 1 1.9006 bmse000029 2 13 1 1.8963 bmse000029 2 14 1 1.8850 bmse000029 2 15 1 1.7445 bmse000029 2 16 1 1.7307 bmse000029 2 17 1 1.7181 bmse000029 2 18 1 1.7127 bmse000029 2 19 1 1.7047 bmse000029 2 20 1 1.6986 bmse000029 2 21 1 1.6911 bmse000029 2 22 1 1.6851 bmse000029 2 23 1 1.6734 bmse000029 2 24 1 1.6604 bmse000029 2 25 1 1.6471 bmse000029 2 26 1 1.6396 bmse000029 2 27 1 1.6331 bmse000029 2 28 1 1.6265 bmse000029 2 29 1 1.6183 bmse000029 2 30 1 1.6139 bmse000029 2 31 1 1.5999 bmse000029 2 stop_ save_ 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 bmse000029 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 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' 6493.50649350649 bmse000029 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000029 3 2 $software_2 bmse000029 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000029 3 2 bmse000029 3 3 bmse000029 3 4 bmse000029 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000029 3 2 2 0.5 integration bmse000029 3 3 2 0.5 integration bmse000029 3 4 2 0.5 integration bmse000029 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.764 t bmse000029 3 2 1 3.236 t bmse000029 3 3 1 1.909 m bmse000029 3 4 1 1.679 m bmse000029 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.764 1 1 1 1 H19 bmse000029 3 2 1 3.236 1 1 1 1 H17 bmse000029 3 2 1 3.236 1 1 1 1 H18 bmse000029 3 3 1 1.909 1 1 1 1 H15 bmse000029 3 3 1 1.909 1 1 1 1 H16 bmse000029 3 4 1 1.679 1 1 1 1 H13 bmse000029 3 4 1 1.679 1 1 1 1 H14 bmse000029 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000029 3 2 bmse000029 3 3 bmse000029 3 4 bmse000029 3 5 bmse000029 3 6 bmse000029 3 7 bmse000029 3 8 bmse000029 3 9 bmse000029 3 10 bmse000029 3 11 bmse000029 3 12 bmse000029 3 13 bmse000029 3 14 bmse000029 3 15 bmse000029 3 16 bmse000029 3 17 bmse000029 3 18 bmse000029 3 19 bmse000029 3 20 bmse000029 3 21 bmse000029 3 22 bmse000029 3 23 bmse000029 3 24 bmse000029 3 25 bmse000029 3 26 bmse000029 3 27 bmse000029 3 28 bmse000029 3 29 bmse000029 3 30 bmse000029 3 31 bmse000029 3 32 bmse000029 3 33 bmse000029 3 34 bmse000029 3 35 bmse000029 3 36 bmse000029 3 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 39743056 Height bmse000029 3 2 79068760 Height bmse000029 3 3 38412852 Height bmse000029 3 4 86940136 Height bmse000029 3 5 181549536 Height bmse000029 3 6 85229936 Height bmse000029 3 7 23068966 Height bmse000029 3 8 26496968 Height bmse000029 3 9 43273760 Height bmse000029 3 10 66544236 Height bmse000029 3 11 53337584 Height bmse000029 3 12 65513436 Height bmse000029 3 13 60668068 Height bmse000029 3 14 33739364 Height bmse000029 3 15 33409532 Height bmse000029 3 16 5341823 Height bmse000029 3 17 13539785 Height bmse000029 3 18 20670246 Height bmse000029 3 19 27919794 Height bmse000029 3 20 23058608 Height bmse000029 3 21 24853932 Height bmse000029 3 22 27560728 Height bmse000029 3 23 11552058 Height bmse000029 3 24 20336936 Height bmse000029 3 25 10700601 Height bmse000029 3 26 9421028 Height bmse000029 3 27 23028580 Height bmse000029 3 28 28788314 Height bmse000029 3 29 22704100 Height bmse000029 3 30 24637576 Height bmse000029 3 31 23367074 Height bmse000029 3 32 15825840 Height bmse000029 3 33 17842258 Height bmse000029 3 34 6442039 Height bmse000029 3 35 10385953 Height bmse000029 3 36 3143480 Height bmse000029 3 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 3.775 bmse000029 3 2 1 3.763 bmse000029 3 3 1 3.751 bmse000029 3 4 1 3.249 bmse000029 3 5 1 3.236 bmse000029 3 6 1 3.222 bmse000029 3 7 1 1.933 bmse000029 3 8 1 1.929 bmse000029 3 9 1 1.920 bmse000029 3 10 1 1.915 bmse000029 3 11 1 1.910 bmse000029 3 12 1 1.902 bmse000029 3 13 1 1.898 bmse000029 3 14 1 1.888 bmse000029 3 15 1 1.885 bmse000029 3 16 1 1.763 bmse000029 3 17 1 1.749 bmse000029 3 18 1 1.735 bmse000029 3 19 1 1.722 bmse000029 3 20 1 1.717 bmse000029 3 21 1 1.709 bmse000029 3 22 1 1.703 bmse000029 3 23 1 1.696 bmse000029 3 24 1 1.690 bmse000029 3 25 1 1.681 bmse000029 3 26 1 1.676 bmse000029 3 27 1 1.668 bmse000029 3 28 1 1.654 bmse000029 3 29 1 1.646 bmse000029 3 30 1 1.640 bmse000029 3 31 1 1.633 bmse000029 3 32 1 1.626 bmse000029 3 33 1 1.621 bmse000029 3 34 1 1.612 bmse000029 3 35 1 1.607 bmse000029 3 36 1 1.593 bmse000029 3 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000029 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000029 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000029 4 2 $software_2 bmse000029 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000029 4 2 bmse000029 4 3 bmse000029 4 4 bmse000029 4 5 bmse000029 4 6 bmse000029 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 177.238 bmse000029 4 2 1 159.504 bmse000029 4 3 1 57.002 bmse000029 4 4 1 43.201 bmse000029 4 5 1 30.281 bmse000029 4 6 1 26.577 bmse000029 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 177.238 1 1 1 1 C5 bmse000029 4 2 1 159.504 1 1 1 1 C6 bmse000029 4 3 1 57.002 1 1 1 1 C4 bmse000029 4 4 1 43.201 1 1 1 1 C3 bmse000029 4 5 1 30.281 1 1 1 1 C2 bmse000029 4 6 1 26.577 1 1 1 1 C1 bmse000029 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000029 4 2 bmse000029 4 3 bmse000029 4 4 bmse000029 4 5 bmse000029 4 6 bmse000029 4 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 136338272 Height bmse000029 4 2 61120032 Height bmse000029 4 3 274464192 Height bmse000029 4 4 237138544 Height bmse000029 4 5 255863760 Height bmse000029 4 6 195502848 Height bmse000029 4 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 1 177.262 bmse000029 4 2 1 159.527 bmse000029 4 3 1 57.021 bmse000029 4 4 1 43.220 bmse000029 4 5 1 30.296 bmse000029 4 6 1 26.585 bmse000029 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000029 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000029 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000029 5 2 $software_2 bmse000029 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000029 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 57.001 bmse000029 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 57.001 1 1 1 1 C4 bmse000029 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000029 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000029 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000029 6 2 $software_2 bmse000029 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000029 6 2 bmse000029 6 3 bmse000029 6 4 bmse000029 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 57.002 positive bmse000029 6 2 1 43.202 negative bmse000029 6 3 1 30.283 negative bmse000029 6 4 1 26.577 negative bmse000029 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 57.002 1 1 1 1 C4 bmse000029 6 2 1 43.202 1 1 1 1 C3 bmse000029 6 3 1 30.283 1 1 1 1 C2 bmse000029 6 4 1 26.577 1 1 1 1 C1 bmse000029 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000029 _Spectral_peak_list.ID 7 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000029 7 2 C 13 'Full C' 18854.049891114 bmse000029 7 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 bmse000029 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000029 7 2 bmse000029 7 3 bmse000029 7 4 bmse000029 7 5 bmse000029 7 6 bmse000029 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.762 1JCH bmse000029 7 1 2 57.091 1JCH bmse000029 7 2 1 3.237 1JCH bmse000029 7 2 2 43.202 1JCH bmse000029 7 3 1 1.906 1JCH bmse000029 7 3 2 30.310 1JCH bmse000029 7 4 1 1.681 1JCH bmse000029 7 4 2 26.644 1JCH bmse000029 7 5 1 1.909 LR bmse000029 7 5 2 26.676 LR bmse000029 7 6 1 1.682 LR bmse000029 7 6 2 30.310 LR bmse000029 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.762 1 1 1 1 H19 bmse000029 7 1 2 57.091 1 1 1 1 C4 bmse000029 7 2 1 3.237 1 1 1 1 H17 bmse000029 7 2 1 3.237 1 1 1 1 H18 bmse000029 7 2 2 43.202 1 1 1 1 C3 bmse000029 7 3 1 1.906 1 1 1 1 H15 bmse000029 7 3 1 1.906 1 1 1 1 H16 bmse000029 7 3 2 30.310 1 1 1 1 C2 bmse000029 7 4 1 1.681 1 1 1 1 H13 bmse000029 7 4 1 1.681 1 1 1 1 H14 bmse000029 7 4 2 26.644 1 1 1 1 C1 bmse000029 7 5 1 1.909 1 1 1 1 H15 bmse000029 7 5 1 1.909 1 1 1 1 H16 bmse000029 7 5 2 26.676 1 1 1 1 C1 bmse000029 7 6 1 1.682 1 1 1 1 H13 bmse000029 7 6 1 1.682 1 1 1 1 H14 bmse000029 7 6 2 30.310 1 1 1 1 C2 bmse000029 7 stop_ save_