data_bmse000745 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000745 _Entry.Title homoarginine _Entry.Version_type update _Entry.Submission_date 2010-05-19 _Entry.Accession_date 2010-06-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-06-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000745 _Entry.BMRB_internal_directory_name homoarginine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000745 2 Mark Anderson E. bmse000745 3 John Markley L. bmse000745 4 Ravi Rapolu ? bmse000745 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 bmse000745 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000745 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 7 bmse000745 '1H chemical shifts' 9 bmse000745 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 . . 2010-06-04 2010-05-19 original BMRB 'Original spectra from MMC' bmse000745 2 . . 2010-08-06 2010-05-19 update Author '1H_13C_HSQC data updated' bmse000745 3 . . 2010-10-08 2010-05-19 update BMRB 'Removed empty loops for database compliance' bmse000745 4 . . 2010-10-12 2010-05-19 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000745 5 . . 2010-11-16 2010-05-19 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000745 6 . . 2010-11-30 2010-05-19 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000745 7 . . 2011-01-31 2010-05-19 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000745 8 . . 2011-04-04 2010-05-19 update BMRB 'Added Provenance tag to chem_comp' bmse000745 9 . . 2011-09-09 2010-05-19 update BMRB 'Brought up to date with latest Dictionary' bmse000745 10 . . 2011-12-14 2010-05-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000745 11 . . 2012-04-06 2010-05-19 update BMRB 'Updating or adding transitions and assignments - again' bmse000745 12 . . 2012-07-24 2010-05-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000745 13 . . 2012-09-13 2010-05-19 update BMRB 'Added PubChem SID 111677876 to database loop' bmse000745 14 . . 2012-10-17 2010-05-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000745 15 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000745 16 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000745 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000745 _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. bmse000745 1 2 T. Barrett T. ? bmse000745 1 3 D. Benson D. A. bmse000745 1 4 S. Bryant S. H. bmse000745 1 5 K. Canese K. ? bmse000745 1 6 V. Chetvenin V. ? bmse000745 1 7 D. Church D. M. bmse000745 1 8 M. DiCuccio M. ? bmse000745 1 9 R. Edgar R. ? bmse000745 1 10 S. Federhen S. ? bmse000745 1 11 L. Geer L. Y. bmse000745 1 12 W. Helmberg W. ? bmse000745 1 13 Y. Kapustin Y. ? bmse000745 1 14 D. Kenton D. L. bmse000745 1 15 O. Khovayko O. ? bmse000745 1 16 D. Lipman D. J. bmse000745 1 17 T. Madden T. L. bmse000745 1 18 D. Maglott D. R. bmse000745 1 19 J. Ostell J. ? bmse000745 1 20 K. Pruitt K. D. bmse000745 1 21 G. Schuler G. D. bmse000745 1 22 L. Schriml L. M. bmse000745 1 23 E. Sequeira E. ? bmse000745 1 24 S. Sherry S. T. bmse000745 1 25 K. Sirotkin K. ? bmse000745 1 26 A. Souvorov A. ? bmse000745 1 27 G. Starchenko G. ? bmse000745 1 28 T. Suzek T. O. bmse000745 1 29 R. Tatusov R. ? bmse000745 1 30 T. Tatusova T. A. bmse000745 1 31 L. Bagner L. ? bmse000745 1 32 E. Yaschenko E. ? bmse000745 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000745 _Assembly.ID 1 _Assembly.Name Homoarginine _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 Homoarginine 1 $Homoarginine yes native no no bmse000745 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Homoarginine _Entity.Sf_category entity _Entity.Sf_framecode Homoarginine _Entity.Entry_ID bmse000745 _Entity.ID 1 _Entity.Name Homoarginine _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 bmse000745 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 bmse000745 _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 $Homoarginine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000745 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 bmse000745 _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 $Homoarginine 'chemical synthesis' bmse000745 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 bmse000745 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Homoarginine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000745 _Chem_comp.InChI_code InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H16 N4 O2' _Chem_comp.Formula_weight 188.22754 _Chem_comp.Formula_mono_iso_wt_nat 188.1273257786 _Chem_comp.Formula_mono_iso_wt_13C 195.1508096432 _Chem_comp.Formula_mono_iso_wt_15N 192.1154653514 _Chem_comp.Formula_mono_iso_wt_13C_15N 199.138949216 _Chem_comp.Image_file_name bmse000745.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000745.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-Lysine, N(sup 6)-(aminoiminomethyl)-' synonym bmse000745 1 Homoarginine synonym bmse000745 1 'L-N(sup 6)-Amidinolysine' synonym bmse000745 1 'Lysine, N(sup 6)-amidino-, L-' synonym bmse000745 1 L-Homoarginine synonym bmse000745 1 'L-Lysine, N6-(aminoiminomethyl)- (9CI)' synonym bmse000745 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/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 ; INCHI na na bmse000745 1 InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 INCHI ALATIS 3.003 bmse000745 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-6-(diaminomethylideneamino)hexanoic acid' PUBCHEM_IUPAC_NAME bmse000745 1 '(2S)-2-amino-6-guanidino-hexanoic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000745 1 '(2S)-2-amino-6-guanidino-hexanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000745 1 '(2S)-2-amino-6-guanidinohexanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000745 1 '(2S)-2-azanyl-6-[bis(azanyl)methylideneamino]hexanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000745 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(CCN=C(N)N)CC(C(=O)O)N bmse000745 1 isomeric C(CCN=C(N)N)C[C@@H](C(=O)O)N bmse000745 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 O12 O 7.7331 2.1550 1 bmse000745 1 O13 O 6.8671 3.6550 2 bmse000745 1 N8 N 5.1350 2.6550 3 bmse000745 1 N11 N 4.2690 -1.8450 4 bmse000745 1 N9 N 3.4030 -3.3450 5 bmse000745 1 N10 N 2.5369 -1.8450 6 bmse000745 1 C1 C 5.1350 0.6550 7 bmse000745 1 C3 C 6.0010 1.1550 8 bmse000745 1 C2 C 5.1350 -0.3450 9 bmse000745 1 C5 C 6.0010 2.1550 10 bmse000745 1 C4 C 4.2690 -0.8450 11 bmse000745 1 C6 C 6.8671 2.6550 12 bmse000745 1 C7 C 3.4030 -2.3450 13 bmse000745 1 H14 H 4.9230 1.2376 14 bmse000745 1 H15 H 4.5244 0.5473 15 bmse000745 1 H18 H 6.2131 0.5724 16 bmse000745 1 H19 H 6.6116 1.2627 17 bmse000745 1 H16 H 5.3471 -0.9276 18 bmse000745 1 H17 H 5.7456 -0.2373 19 bmse000745 1 H22 H 5.4641 1.8450 20 bmse000745 1 H20 H 4.0569 -0.2624 21 bmse000745 1 H21 H 3.6584 -0.9527 22 bmse000745 1 H23 H 4.5981 2.3450 23 bmse000745 1 H24 H 5.1350 3.2750 24 bmse000745 1 H29 H 8.2700 2.4650 25 bmse000745 1 H25 H 2.8660 -3.6550 26 bmse000745 1 H26 H 3.9399 -3.6550 27 bmse000745 1 H27 H 2.0000 -2.1550 28 bmse000745 1 H28 H 2.5369 -1.2250 29 bmse000745 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O12 O1 BMRB bmse000745 1 O13 O2 BMRB bmse000745 1 N8 N3 BMRB bmse000745 1 N11 N4 BMRB bmse000745 1 N9 N5 BMRB bmse000745 1 N10 N6 BMRB bmse000745 1 C1 C7 BMRB bmse000745 1 C3 C8 BMRB bmse000745 1 C2 C9 BMRB bmse000745 1 C5 C10 BMRB bmse000745 1 C4 C11 BMRB bmse000745 1 C6 C12 BMRB bmse000745 1 C7 C13 BMRB bmse000745 1 H14 H14 BMRB bmse000745 1 H15 H15 BMRB bmse000745 1 H18 H16 BMRB bmse000745 1 H19 H17 BMRB bmse000745 1 H16 H18 BMRB bmse000745 1 H17 H19 BMRB bmse000745 1 H22 H20 BMRB bmse000745 1 H20 H21 BMRB bmse000745 1 H21 H22 BMRB bmse000745 1 H23 H23 BMRB bmse000745 1 H24 H24 BMRB bmse000745 1 H29 H25 BMRB bmse000745 1 H25 H26 BMRB bmse000745 1 H26 H27 BMRB bmse000745 1 H27 H28 BMRB bmse000745 1 H28 H29 BMRB bmse000745 1 O12 O12 ALATIS bmse000745 1 O13 O13 ALATIS bmse000745 1 N8 N8 ALATIS bmse000745 1 N11 N11 ALATIS bmse000745 1 N9 N9 ALATIS bmse000745 1 N10 N10 ALATIS bmse000745 1 C1 C1 ALATIS bmse000745 1 C3 C3 ALATIS bmse000745 1 C2 C2 ALATIS bmse000745 1 C5 C5 ALATIS bmse000745 1 C4 C4 ALATIS bmse000745 1 C6 C6 ALATIS bmse000745 1 C7 C7 ALATIS bmse000745 1 H14 H14 ALATIS bmse000745 1 H15 H15 ALATIS bmse000745 1 H18 H18 ALATIS bmse000745 1 H19 H19 ALATIS bmse000745 1 H16 H16 ALATIS bmse000745 1 H17 H17 ALATIS bmse000745 1 H22 H22 ALATIS bmse000745 1 H20 H20 ALATIS bmse000745 1 H21 H21 ALATIS bmse000745 1 H23 H23 ALATIS bmse000745 1 H24 H24 ALATIS bmse000745 1 H29 H29 ALATIS bmse000745 1 H25 H25 ALATIS bmse000745 1 H26 H26 ALATIS bmse000745 1 H27 H27 ALATIS bmse000745 1 H28 H28 ALATIS bmse000745 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 O12 C6 bmse000745 1 2 covalent SING O12 H29 bmse000745 1 3 covalent DOUB O13 C6 bmse000745 1 4 covalent SING C5 N8 bmse000745 1 5 covalent SING N8 H23 bmse000745 1 6 covalent SING N8 H24 bmse000745 1 7 covalent SING N11 C4 bmse000745 1 8 covalent DOUB N11 C7 bmse000745 1 9 covalent SING N9 C7 bmse000745 1 10 covalent SING N9 H25 bmse000745 1 11 covalent SING N9 H26 bmse000745 1 12 covalent SING N10 C7 bmse000745 1 13 covalent SING N10 H27 bmse000745 1 14 covalent SING N10 H28 bmse000745 1 15 covalent SING C1 C3 bmse000745 1 16 covalent SING C1 C2 bmse000745 1 17 covalent SING C1 H14 bmse000745 1 18 covalent SING C1 H15 bmse000745 1 19 covalent SING C3 C5 bmse000745 1 20 covalent SING C3 H18 bmse000745 1 21 covalent SING C3 H19 bmse000745 1 22 covalent SING C2 C4 bmse000745 1 23 covalent SING C2 H16 bmse000745 1 24 covalent SING C2 H17 bmse000745 1 25 covalent SING C5 C6 bmse000745 1 26 covalent SING C5 H22 bmse000745 1 27 covalent SING C4 H20 bmse000745 1 28 covalent SING C4 H21 bmse000745 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 111677876 sid Homoarginine 'matching entry' bmse000745 1 yes PubChem 9085 cid Homoarginine 'matching entry' bmse000745 1 yes CAS 156-86-5 ? Homoarginine 'matching entry' bmse000745 1 yes PubChem 152276 sid Homoarginine 'matching entry' bmse000745 1 yes MMCD cq_01229 ? Homoarginine 'matching entry' bmse000745 1 no PubChem 5030 sid Homoarginine 'matching entry' bmse000745 1 no PubChem 10487148 sid Homoarginine 'matching entry' bmse000745 1 no 'CAS Registry' 156-86-5 'registry number' Homoarginine 'matching entry' bmse000745 1 no 'CAS Registry' 13094-78-5 'registry number' Homoarginine 'matching entry' bmse000745 1 no ChemIDplus 000156865 ? Homoarginine 'matching entry' bmse000745 1 no KEGG C01924 'compound ID' Homoarginine 'matching entry' bmse000745 1 no NIST 760275665 ? Homoarginine 'matching entry' bmse000745 1 no PDB HRG 'Chemical Component' Homoarginine 'matching entry' bmse000745 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 bmse000745 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000745 _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 Homoarginine 'natural abundance' 1 $Homoarginine Solute 100 mM sigma/aldrich 'Homoarginine HCl' bmse000745 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000745 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000745 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000745 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000745 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 bmse000745 _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 bmse000745 1 temperature 298 K bmse000745 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000745 _Software.ID 1 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000745 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000745 1 'Peak picking' bmse000745 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000745 _Software.ID 2 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000745 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000745 2 Processing bmse000745 2 'Data analysis' bmse000745 2 'Peak picking' bmse000745 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 bmse000745 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000745 _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_500 bmse000745 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000745 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000745 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000745 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000745 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000745 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000745 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000745 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' bmse000745 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000745 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000745 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000745 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000745 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000745 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000745 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000745 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000745 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000745 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000745 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000745 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000745 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000745 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000745 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000745 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 bmse000745 _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 bmse000745 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000745 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 bmse000745 _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' 1 $sample_1 bmse000745 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000745 1 3 '1D 13C' 1 $sample_1 bmse000745 1 4 '1D DEPT90' 1 $sample_1 bmse000745 1 5 '1D DEPT135' 1 $sample_1 bmse000745 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000745 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000745 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000745 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_2 bmse000745 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 C1 C 13 24.234 1 C7 bmse000745 1 2 1 1 1 C3 C 13 32.707 1 C8 bmse000745 1 3 1 1 1 C2 C 13 30.264 1 C9 bmse000745 1 4 1 1 1 C5 C 13 57.306 1 C10 bmse000745 1 5 1 1 1 C4 C 13 43.415 1 C11 bmse000745 1 6 1 1 1 C6 C 13 177.606 1 C12 bmse000745 1 7 1 1 1 C7 C 13 159.475 1 C13 bmse000745 1 8 1 1 1 H14 H 1 1.435 1 H14 bmse000745 1 9 1 1 1 H15 H 1 1.435 1 H15 bmse000745 1 10 1 1 1 H18 H 1 1.877 1 H16 bmse000745 1 11 1 1 1 H19 H 1 1.877 1 H17 bmse000745 1 12 1 1 1 H16 H 1 1.634 1 H18 bmse000745 1 13 1 1 1 H17 H 1 1.634 1 H19 bmse000745 1 14 1 1 1 H22 H 1 3.738 1 H20 bmse000745 1 15 1 1 1 H20 H 1 3.197 1 H21 bmse000745 1 16 1 1 1 H21 H 1 3.197 1 H22 bmse000745 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 bmse000745 _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' 6493.50649350649 bmse000745 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 bmse000745 1 2 $software_2 bmse000745 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000745 1 2 bmse000745 1 3 bmse000745 1 4 bmse000745 1 5 bmse000745 1 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 bmse000745 1 2 2 0.5 integration bmse000745 1 3 2 0.5 integration bmse000745 1 4 2 0.5 integration bmse000745 1 5 2 0.5 integration bmse000745 1 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 3.738 t bmse000745 1 2 1 3.197 t bmse000745 1 3 1 1.877 m bmse000745 1 4 1 1.634 qn bmse000745 1 5 1 1.435 m bmse000745 1 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 3.738 1 1 1 1 H22 bmse000745 1 2 1 3.197 1 1 1 1 H20 bmse000745 1 2 1 3.197 1 1 1 1 H21 bmse000745 1 3 1 1.877 1 1 1 1 H18 bmse000745 1 3 1 1.877 1 1 1 1 H19 bmse000745 1 4 1 1.634 1 1 1 1 H16 bmse000745 1 4 1 1.634 1 1 1 1 H17 bmse000745 1 5 1 1.435 1 1 1 1 H14 bmse000745 1 5 1 1.435 1 1 1 1 H15 bmse000745 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000745 1 2 bmse000745 1 3 bmse000745 1 4 bmse000745 1 5 bmse000745 1 6 bmse000745 1 7 bmse000745 1 8 bmse000745 1 9 bmse000745 1 10 bmse000745 1 11 bmse000745 1 12 bmse000745 1 13 bmse000745 1 14 bmse000745 1 15 bmse000745 1 16 bmse000745 1 17 bmse000745 1 18 bmse000745 1 19 bmse000745 1 20 bmse000745 1 21 bmse000745 1 22 bmse000745 1 23 bmse000745 1 24 bmse000745 1 25 bmse000745 1 26 bmse000745 1 27 bmse000745 1 28 bmse000745 1 29 bmse000745 1 30 bmse000745 1 31 bmse000745 1 32 bmse000745 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 25183888 Height bmse000745 1 2 49917276 Height bmse000745 1 3 25797070 Height bmse000745 1 4 56358516 Height bmse000745 1 5 111675896 Height bmse000745 1 6 55911552 Height bmse000745 1 7 15035135 Height bmse000745 1 8 28632682 Height bmse000745 1 9 45592176 Height bmse000745 1 10 43162228 Height bmse000745 1 11 32424618 Height bmse000745 1 12 17127250 Height bmse000745 1 13 11619860 Height bmse000745 1 14 38922368 Height bmse000745 1 15 61958644 Height bmse000745 1 16 48762756 Height bmse000745 1 17 16621582 Height bmse000745 1 18 3169606 Height bmse000745 1 19 8059109 Height bmse000745 1 20 11071893 Height bmse000745 1 21 11055425 Height bmse000745 1 22 15115053 Height bmse000745 1 23 14793593 Height bmse000745 1 24 16475151 Height bmse000745 1 25 15180763 Height bmse000745 1 26 13650599 Height bmse000745 1 27 13512079 Height bmse000745 1 28 16267982 Height bmse000745 1 29 14495370 Height bmse000745 1 30 11392051 Height bmse000745 1 31 5386251 Height bmse000745 1 32 1494165 Height bmse000745 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 3.749 bmse000745 1 2 1 3.737 bmse000745 1 3 1 3.725 bmse000745 1 4 1 3.211 bmse000745 1 5 1 3.196 bmse000745 1 6 1 3.183 bmse000745 1 7 1 1.902 bmse000745 1 8 1 1.889 bmse000745 1 9 1 1.882 bmse000745 1 10 1 1.870 bmse000745 1 11 1 1.864 bmse000745 1 12 1 1.850 bmse000745 1 13 1 1.664 bmse000745 1 14 1 1.648 bmse000745 1 15 1 1.634 bmse000745 1 16 1 1.619 bmse000745 1 17 1 1.604 bmse000745 1 18 1 1.514 bmse000745 1 19 1 1.498 bmse000745 1 20 1 1.485 bmse000745 1 21 1 1.481 bmse000745 1 22 1 1.471 bmse000745 1 23 1 1.468 bmse000745 1 24 1 1.454 bmse000745 1 25 1 1.440 bmse000745 1 26 1 1.428 bmse000745 1 27 1 1.424 bmse000745 1 28 1 1.408 bmse000745 1 29 1 1.397 bmse000745 1 30 1 1.391 bmse000745 1 31 1 1.366 bmse000745 1 32 1 1.350 bmse000745 1 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 bmse000745 _Spectral_peak_list.ID 2 _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 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 bmse000745 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 bmse000745 2 2 $software_2 bmse000745 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000745 2 2 bmse000745 2 3 bmse000745 2 4 bmse000745 2 5 bmse000745 2 6 bmse000745 2 7 bmse000745 2 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 1 177.606 bmse000745 2 2 1 159.475 bmse000745 2 3 1 57.306 bmse000745 2 4 1 43.415 bmse000745 2 5 1 32.707 bmse000745 2 6 1 30.264 bmse000745 2 7 1 24.234 bmse000745 2 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 1 177.606 1 1 1 1 C6 bmse000745 2 2 1 159.475 1 1 1 1 C7 bmse000745 2 3 1 57.306 1 1 1 1 C5 bmse000745 2 4 1 43.415 1 1 1 1 C4 bmse000745 2 5 1 32.707 1 1 1 1 C3 bmse000745 2 6 1 30.264 1 1 1 1 C2 bmse000745 2 7 1 24.234 1 1 1 1 C1 bmse000745 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000745 2 2 bmse000745 2 3 bmse000745 2 4 bmse000745 2 5 bmse000745 2 6 bmse000745 2 7 bmse000745 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 85597832 Height bmse000745 2 2 81551576 Height bmse000745 2 3 309224704 Height bmse000745 2 4 312870272 Height bmse000745 2 5 316460608 Height bmse000745 2 6 323683008 Height bmse000745 2 7 325466208 Height bmse000745 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 1 177.623 bmse000745 2 2 1 159.496 bmse000745 2 3 1 57.322 bmse000745 2 4 1 43.430 bmse000745 2 5 1 32.721 bmse000745 2 6 1 30.279 bmse000745 2 7 1 24.249 bmse000745 2 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 bmse000745 _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 4 _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 bmse000745 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 bmse000745 3 2 $software_2 bmse000745 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000745 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 57.304 s bmse000745 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 57.304 1 1 1 1 C5 bmse000745 3 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 bmse000745 _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 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 bmse000745 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 bmse000745 4 2 $software_2 bmse000745 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000745 4 2 bmse000745 4 3 bmse000745 4 4 bmse000745 4 5 bmse000745 4 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 57.304 positive bmse000745 4 2 1 43.411 negative bmse000745 4 3 1 32.706 negative bmse000745 4 4 1 30.263 negative bmse000745 4 5 1 24.232 negative bmse000745 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 57.304 1 1 1 1 C5 bmse000745 4 2 1 43.411 1 1 1 1 C4 bmse000745 4 3 1 32.706 1 1 1 1 C3 bmse000745 4 4 1 30.263 1 1 1 1 C2 bmse000745 4 5 1 24.232 1 1 1 1 C1 bmse000745 4 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 bmse000745 _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 '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 bmse000745 5 2 C 13 'Full C' 18854.049891114 bmse000745 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 2 $software_2 bmse000745 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000745 5 2 bmse000745 5 3 bmse000745 5 4 bmse000745 5 5 bmse000745 5 6 bmse000745 5 7 bmse000745 5 8 bmse000745 5 9 bmse000745 5 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 3.741 1JCH bmse000745 5 1 2 57.223 1JCH bmse000745 5 2 1 3.201 1JCH bmse000745 5 2 2 43.439 1JCH bmse000745 5 3 1 1.878 1JCH bmse000745 5 3 2 32.701 1JCH bmse000745 5 4 1 1.637 1JCH bmse000745 5 4 2 30.227 1JCH bmse000745 5 5 1 1.440 1JCH bmse000745 5 5 2 24.241 1JCH bmse000745 5 6 1 1.439 LR bmse000745 5 6 2 32.601 LR bmse000745 5 7 1 1.417 LR bmse000745 5 7 2 30.360 LR bmse000745 5 8 1 1.635 LR bmse000745 5 8 2 24.241 LR bmse000745 5 9 1 1.885 LR bmse000745 5 9 2 24.175 LR bmse000745 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 3.741 1 1 1 1 H22 bmse000745 5 1 2 57.223 1 1 1 1 C5 bmse000745 5 2 1 3.201 1 1 1 1 H20 bmse000745 5 2 1 3.201 1 1 1 1 H21 bmse000745 5 2 2 43.439 1 1 1 1 C4 bmse000745 5 3 1 1.878 1 1 1 1 H18 bmse000745 5 3 1 1.878 1 1 1 1 H19 bmse000745 5 3 2 32.701 1 1 1 1 C3 bmse000745 5 4 1 1.637 1 1 1 1 H16 bmse000745 5 4 1 1.637 1 1 1 1 H17 bmse000745 5 4 2 30.227 1 1 1 1 C2 bmse000745 5 5 1 1.440 1 1 1 1 H14 bmse000745 5 5 1 1.440 1 1 1 1 H15 bmse000745 5 5 2 24.241 1 1 1 1 C1 bmse000745 5 6 1 1.439 1 1 1 1 H14 bmse000745 5 6 1 1.439 1 1 1 1 H15 bmse000745 5 6 2 32.601 1 1 1 1 C3 bmse000745 5 7 1 1.417 1 1 1 1 H14 bmse000745 5 7 1 1.417 1 1 1 1 H15 bmse000745 5 7 2 30.360 1 1 1 1 C2 bmse000745 5 8 1 1.635 1 1 1 1 H16 bmse000745 5 8 1 1.635 1 1 1 1 H17 bmse000745 5 8 2 24.241 1 1 1 1 C1 bmse000745 5 9 1 1.885 1 1 1 1 H18 bmse000745 5 9 1 1.885 1 1 1 1 H19 bmse000745 5 9 2 24.175 1 1 1 1 C1 bmse000745 5 stop_ save_