data_bmse000687 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000687 _Entry.Title N_3_indolylacetyl_L_alanine _Entry.Version_type update _Entry.Submission_date 2010-01-20 _Entry.Accession_date 2010-01-20 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-01-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000687 _Entry.BMRB_internal_directory_name N_3_indolylacetyl_L_alanine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000687 2 Mark Anderson E. bmse000687 3 John Markley L. bmse000687 4 Ravi Rapolu ? bmse000687 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 bmse000687 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000687 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000687 '1H chemical shifts' 11 bmse000687 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 . . 2010-01-20 2010-01-20 original BMRB 'Original spectra from MMC' bmse000687 2 . . 2010-08-17 2010-01-20 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000687 3 . . 2010-11-12 2010-01-20 update BMRB 'Reset sweep widths to those found in parameter files' bmse000687 4 . . 2010-11-12 2010-01-20 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000687 5 . . 2011-01-31 2010-01-20 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000687 6 . . 2011-03-04 2010-01-20 update BMRB 'Fixed peak list ID issue' bmse000687 7 . . 2011-04-04 2010-01-20 update BMRB 'Added Provenance tag to chem_comp' bmse000687 8 . . 2011-04-11 2010-01-20 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000687 9 . . 2011-09-09 2010-01-20 update BMRB 'Brought up to date with latest Dictionary' bmse000687 10 . . 2011-12-14 2010-01-20 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000687 11 . . 2011-12-16 2010-01-20 update BMRB 'Standardized solvent' bmse000687 12 . . 2012-09-13 2010-01-20 update BMRB 'Added PubChem SID 111677825 to database loop' bmse000687 13 . . 2012-10-17 2010-01-20 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000687 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000687 15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000687 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000687 _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. bmse000687 1 2 T. Barrett T. ? bmse000687 1 3 D. Benson D. A. bmse000687 1 4 S. Bryant S. H. bmse000687 1 5 K. Canese K. ? bmse000687 1 6 V. Chetvenin V. ? bmse000687 1 7 D. Church D. M. bmse000687 1 8 M. DiCuccio M. ? bmse000687 1 9 R. Edgar R. ? bmse000687 1 10 S. Federhen S. ? bmse000687 1 11 L. Geer L. Y. bmse000687 1 12 W. Helmberg W. ? bmse000687 1 13 Y. Kapustin Y. ? bmse000687 1 14 D. Kenton D. L. bmse000687 1 15 O. Khovayko O. ? bmse000687 1 16 D. Lipman D. J. bmse000687 1 17 T. Madden T. L. bmse000687 1 18 D. Maglott D. R. bmse000687 1 19 J. Ostell J. ? bmse000687 1 20 K. Pruitt K. D. bmse000687 1 21 G. Schuler G. D. bmse000687 1 22 L. Schriml L. M. bmse000687 1 23 E. Sequeira E. ? bmse000687 1 24 S. Sherry S. T. bmse000687 1 25 K. Sirotkin K. ? bmse000687 1 26 A. Souvorov A. ? bmse000687 1 27 G. Starchenko G. ? bmse000687 1 28 T. Suzek T. O. bmse000687 1 29 R. Tatusov R. ? bmse000687 1 30 T. Tatusova T. A. bmse000687 1 31 L. Bagner L. ? bmse000687 1 32 E. Yaschenko E. ? bmse000687 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000687 _Assembly.ID 1 _Assembly.Name N-(3-indolylacetyl)-L-alanine _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 N-(3-indolylacetyl)-L-alanine 1 $N-3-indolylacetyl-L-alanine yes native no no bmse000687 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-3-indolylacetyl-L-alanine _Entity.Sf_category entity _Entity.Sf_framecode N-3-indolylacetyl-L-alanine _Entity.Entry_ID bmse000687 _Entity.ID 1 _Entity.Name N-(3-indolylacetyl)-L-alanine _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 bmse000687 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 bmse000687 _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 $N-3-indolylacetyl-L-alanine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000687 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 bmse000687 _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 $N-3-indolylacetyl-L-alanine 'chemical synthesis' bmse000687 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 bmse000687 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name N-(3-indolylacetyl)-L-alanine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000687 _Chem_comp.InChI_code InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H14 N2 O3' _Chem_comp.Formula_weight 246.26186 _Chem_comp.Formula_mono_iso_wt_nat 246.1004423261 _Chem_comp.Formula_mono_iso_wt_13C 259.1440552175 _Chem_comp.Formula_mono_iso_wt_15N 248.0945121125 _Chem_comp.Formula_mono_iso_wt_13C_15N 261.1381250039 _Chem_comp.Image_file_name bmse000687.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000687.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 N-(3-Indolylacetyl)-L-alanine synonym bmse000687 1 IAA-L-Ala synonym bmse000687 1 'L-Alanine, N-(1H-indol-3-ylacetyl)- (9CI)' synonym bmse000687 1 Indole-3-acetyl-L-alanine synonym bmse000687 1 'L-alanine, N-(1H-indol-3-ylacetyl)-' synonym bmse000687 1 'Alanine, N-indol-3-ylacetyl- (6CI) Indole-3-acetylalanine N-(3-Indolylacetyl)-L-alanine' synonym bmse000687 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/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 ; INCHI na na bmse000687 1 InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1 INCHI ALATIS 3.003 bmse000687 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-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid' PUBCHEM_IUPAC_NAME bmse000687 1 '(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000687 1 '(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000687 1 '(2S)-2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000687 1 '(2S)-2-[2-(1H-indol-3-yl)ethanoylamino]propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000687 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 bmse000687 1 isomeric C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 bmse000687 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 O16 O 6.6353 -0.5179 1 bmse000687 1 O17 O 8.5458 2.5398 2 bmse000687 1 O18 O 6.8994 3.0779 3 bmse000687 1 N14 N 4.6783 -2.5398 4 bmse000687 1 N15 N 6.2781 1.1769 5 bmse000687 1 C9 C 4.6783 -0.9304 6 bmse000687 1 C10 C 3.7321 -1.2351 7 bmse000687 1 C6 C 4.9889 0.0201 8 bmse000687 1 C11 C 3.7321 -2.2351 9 bmse000687 1 C7 C 5.2619 -1.7351 10 bmse000687 1 C12 C 5.9674 0.2264 11 bmse000687 1 C8 C 7.2566 1.3831 12 bmse000687 1 C4 C 2.8660 -0.7351 13 bmse000687 1 C5 C 2.8660 -2.7351 14 bmse000687 1 C2 C 2.0000 -1.2351 15 bmse000687 1 C3 C 2.0000 -2.2351 16 bmse000687 1 C1 C 7.9245 0.6388 17 bmse000687 1 C13 C 7.5673 2.3336 18 bmse000687 1 H26 H 4.9684 0.6398 19 bmse000687 1 H27 H 4.3751 0.1075 20 bmse000687 1 H28 H 5.8819 -1.7351 21 bmse000687 1 H30 H 4.8709 -3.1292 22 bmse000687 1 H29 H 7.0640 0.7938 23 bmse000687 1 H24 H 2.8660 -0.1151 24 bmse000687 1 H31 H 5.8640 1.6384 25 bmse000687 1 H25 H 2.8660 -3.3551 26 bmse000687 1 H22 H 1.4631 -0.9251 27 bmse000687 1 H19 H 8.3385 0.1773 28 bmse000687 1 H20 H 8.3859 1.0529 29 bmse000687 1 H21 H 7.4630 0.2247 30 bmse000687 1 H23 H 1.4631 -2.5451 31 bmse000687 1 H32 H 8.7384 3.1292 32 bmse000687 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O16 O1 BMRB bmse000687 1 O17 O2 BMRB bmse000687 1 O18 O3 BMRB bmse000687 1 N14 N4 BMRB bmse000687 1 N15 N5 BMRB bmse000687 1 C9 C6 BMRB bmse000687 1 C10 C7 BMRB bmse000687 1 C6 C8 BMRB bmse000687 1 C11 C9 BMRB bmse000687 1 C7 C10 BMRB bmse000687 1 C12 C11 BMRB bmse000687 1 C8 C12 BMRB bmse000687 1 C4 C13 BMRB bmse000687 1 C5 C14 BMRB bmse000687 1 C2 C15 BMRB bmse000687 1 C3 C16 BMRB bmse000687 1 C1 C17 BMRB bmse000687 1 C13 C18 BMRB bmse000687 1 H26 H19 BMRB bmse000687 1 H27 H20 BMRB bmse000687 1 H28 H21 BMRB bmse000687 1 H30 H22 BMRB bmse000687 1 H29 H23 BMRB bmse000687 1 H24 H24 BMRB bmse000687 1 H31 H25 BMRB bmse000687 1 H25 H26 BMRB bmse000687 1 H22 H27 BMRB bmse000687 1 H19 H28 BMRB bmse000687 1 H20 H29 BMRB bmse000687 1 H21 H30 BMRB bmse000687 1 H23 H31 BMRB bmse000687 1 H32 H32 BMRB bmse000687 1 O16 O16 ALATIS bmse000687 1 O17 O17 ALATIS bmse000687 1 O18 O18 ALATIS bmse000687 1 N14 N14 ALATIS bmse000687 1 N15 N15 ALATIS bmse000687 1 C9 C9 ALATIS bmse000687 1 C10 C10 ALATIS bmse000687 1 C6 C6 ALATIS bmse000687 1 C11 C11 ALATIS bmse000687 1 C7 C7 ALATIS bmse000687 1 C12 C12 ALATIS bmse000687 1 C8 C8 ALATIS bmse000687 1 C4 C4 ALATIS bmse000687 1 C5 C5 ALATIS bmse000687 1 C2 C2 ALATIS bmse000687 1 C3 C3 ALATIS bmse000687 1 C1 C1 ALATIS bmse000687 1 C13 C13 ALATIS bmse000687 1 H26 H26 ALATIS bmse000687 1 H27 H27 ALATIS bmse000687 1 H28 H28 ALATIS bmse000687 1 H30 H30 ALATIS bmse000687 1 H29 H29 ALATIS bmse000687 1 H24 H24 ALATIS bmse000687 1 H31 H31 ALATIS bmse000687 1 H25 H25 ALATIS bmse000687 1 H22 H22 ALATIS bmse000687 1 H19 H19 ALATIS bmse000687 1 H20 H20 ALATIS bmse000687 1 H21 H21 ALATIS bmse000687 1 H23 H23 ALATIS bmse000687 1 H32 H32 ALATIS bmse000687 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB O16 C12 bmse000687 1 2 covalent SING O17 C13 bmse000687 1 3 covalent SING O17 H32 bmse000687 1 4 covalent DOUB O18 C13 bmse000687 1 5 covalent SING N14 C11 bmse000687 1 6 covalent SING N14 C7 bmse000687 1 7 covalent SING N14 H30 bmse000687 1 8 covalent SING N15 C12 bmse000687 1 9 covalent SING C8 N15 bmse000687 1 10 covalent SING N15 H31 bmse000687 1 11 covalent SING C9 C10 bmse000687 1 12 covalent SING C9 C6 bmse000687 1 13 covalent DOUB C9 C7 bmse000687 1 14 covalent SING C10 C11 bmse000687 1 15 covalent DOUB C10 C4 bmse000687 1 16 covalent SING C6 C12 bmse000687 1 17 covalent SING C6 H26 bmse000687 1 18 covalent SING C6 H27 bmse000687 1 19 covalent DOUB C11 C5 bmse000687 1 20 covalent SING C7 H28 bmse000687 1 21 covalent SING C8 C1 bmse000687 1 22 covalent SING C8 C13 bmse000687 1 23 covalent SING C8 H29 bmse000687 1 24 covalent SING C4 C2 bmse000687 1 25 covalent SING C4 H24 bmse000687 1 26 covalent SING C5 C3 bmse000687 1 27 covalent SING C5 H25 bmse000687 1 28 covalent DOUB C2 C3 bmse000687 1 29 covalent SING C2 H22 bmse000687 1 30 covalent SING C3 H23 bmse000687 1 31 covalent SING C1 H19 bmse000687 1 32 covalent SING C1 H20 bmse000687 1 33 covalent SING C1 H21 bmse000687 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 111677825 sid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 no PubChem 644225 cid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 no PubChem 841896 sid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 no PubChem 43765931 sid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 no PubChem 24861360 sid N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 no 'CAS Registry' 57105-39-2 'registry number' N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 no Sigma-Aldrich 345911_ALDRICH ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 no ChemSpider 559246 ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 no BIND 2055 ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 yes MMCD cq_10423 ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 1 yes MDL MFCD00050395 ? N-(3-indolylacetyl)-L-alanine 'matching entry' bmse000687 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 bmse000687 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000687 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 N-(3-indolylacetyl)-L-alanine 'natural abundance' 1 $N-3-indolylacetyl-L-alanine Solute Saturated 1 Sigma N-(3-indolylacetyl)-L-alanine n/a bmse000687 1 2 ethanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000687 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000687 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 bmse000687 _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 n/a pH bmse000687 1 temperature 298 K bmse000687 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000687 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000687 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000687 1 Processing bmse000687 1 'Data analysis' bmse000687 1 'Peak picking' bmse000687 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000687 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000687 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000687 2 Processing bmse000687 2 'Data analysis' bmse000687 2 'Peak picking' bmse000687 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000687 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000687 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000687 3 'Peak picking' bmse000687 3 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 bmse000687 _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 bmse000687 _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 bmse000687 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000687 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' bmse000687 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000687 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000687 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000687 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 bmse000687 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000687 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000687 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 bmse000687 _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 bmse000687 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000687 1 3 '1D 13C' 1 $sample_1 bmse000687 1 4 '1D DEPT90' 1 $sample_1 bmse000687 1 5 '1D DEPT135' 1 $sample_1 bmse000687 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000687 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000687 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000687 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 bmse000687 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 C9 C 13 108.696 1 C6 bmse000687 1 2 1 1 1 C10 C 13 128.161 1 C7 bmse000687 1 3 1 1 1 C6 C 13 33.545 1 C8 bmse000687 1 4 1 1 1 C11 C 13 137.653 1 C9 bmse000687 1 5 1 1 1 C7 C 13 124.456 1 C10 bmse000687 1 6 1 1 1 C12 C 13 173.712 1 C11 bmse000687 1 7 1 1 1 C8 C 13 48.928 1 C12 bmse000687 1 8 1 1 1 C4 C 13 119.078 1 C13 bmse000687 1 9 1 1 1 C5 C 13 111.985 1 C14 bmse000687 1 10 1 1 1 C2 C 13 119.477 1 C15 bmse000687 1 11 1 1 1 C3 C 13 122.036 1 C16 bmse000687 1 12 1 1 1 C1 C 13 17.878 1 C17 bmse000687 1 13 1 1 1 C13 C 13 175.271 1 C18 bmse000687 1 14 1 1 1 H26 H 1 3.691 1 H19 bmse000687 1 15 1 1 1 H27 H 1 3.691 1 H20 bmse000687 1 16 1 1 1 H28 H 1 7.187 1 H21 bmse000687 1 17 1 1 1 H29 H 1 4.413 1 H23 bmse000687 1 18 1 1 1 H24 H 1 7.542 1 H24 bmse000687 1 19 1 1 1 H25 H 1 7.342 1 H26 bmse000687 1 20 1 1 1 H22 H 1 6.977 1 H27 bmse000687 1 21 1 1 1 H19 H 1 1.335 1 H28 bmse000687 1 22 1 1 1 H20 H 1 1.335 1 H29 bmse000687 1 23 1 1 1 H21 H 1 1.335 1 H30 bmse000687 1 24 1 1 1 H23 H 1 7.059 1 H31 bmse000687 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 bmse000687 _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' 8012.82051282051 bmse000687 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 bmse000687 1 2 $software_2 bmse000687 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000687 1 2 bmse000687 1 3 bmse000687 1 4 bmse000687 1 5 bmse000687 1 6 bmse000687 1 7 bmse000687 1 8 bmse000687 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000687 1 2 1 integration bmse000687 1 3 1 integration bmse000687 1 4 1 integration bmse000687 1 5 1 integration bmse000687 1 6 1 integration bmse000687 1 7 2 integration bmse000687 1 8 3 integration bmse000687 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 7.542 d bmse000687 1 2 1 7.342 d bmse000687 1 3 1 7.187 s bmse000687 1 4 1 7.059 s bmse000687 1 5 1 6.977 t bmse000687 1 6 1 4.413 q bmse000687 1 7 1 3.691 d bmse000687 1 8 1 1.335 d bmse000687 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_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 7.542 1 1 1 H24 bmse000687 1 2 1 7.342 1 1 1 H25 bmse000687 1 3 1 7.187 1 1 1 H28 bmse000687 1 4 1 7.059 1 1 1 H23 bmse000687 1 5 1 6.977 1 1 1 H22 bmse000687 1 6 1 4.413 1 1 1 H29 bmse000687 1 7 1 3.691 1 1 1 H26 bmse000687 1 7 1 3.691 1 1 1 H27 bmse000687 1 8 1 1.335 1 1 1 H19 bmse000687 1 8 1 1.335 1 1 1 H20 bmse000687 1 8 1 1.335 1 1 1 H21 bmse000687 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000687 1 2 bmse000687 1 3 bmse000687 1 4 bmse000687 1 5 bmse000687 1 6 bmse000687 1 7 bmse000687 1 8 bmse000687 1 9 bmse000687 1 10 bmse000687 1 11 bmse000687 1 12 bmse000687 1 13 bmse000687 1 14 bmse000687 1 15 bmse000687 1 16 bmse000687 1 17 bmse000687 1 18 bmse000687 1 19 bmse000687 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 17.912 Height bmse000687 1 2 18.361 Height bmse000687 1 3 17.448 Height bmse000687 1 4 19.049 Height bmse000687 1 5 24.636 Height bmse000687 1 6 9.209 Height bmse000687 1 7 17.618 Height bmse000687 1 8 10.908 Height bmse000687 1 9 12.598 Height bmse000687 1 10 18.318 Height bmse000687 1 11 8.082 Height bmse000687 1 12 5.022 Height bmse000687 1 13 13.791 Height bmse000687 1 14 12.814 Height bmse000687 1 15 3.966 Height bmse000687 1 16 40.561 Height bmse000687 1 17 39.956 Height bmse000687 1 18 55.066 Height bmse000687 1 19 54.336 Height bmse000687 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 7.548 bmse000687 1 2 1 7.532 bmse000687 1 3 1 7.348 bmse000687 1 4 1 7.331 bmse000687 1 5 1 7.185 bmse000687 1 6 1 7.073 bmse000687 1 7 1 7.058 bmse000687 1 8 1 7.044 bmse000687 1 9 1 6.991 bmse000687 1 10 1 6.976 bmse000687 1 11 1 6.962 bmse000687 1 12 1 4.434 bmse000687 1 13 1 4.419 bmse000687 1 14 1 4.404 bmse000687 1 15 1 4.391 bmse000687 1 16 1 3.694 bmse000687 1 17 1 3.688 bmse000687 1 18 1 1.343 bmse000687 1 19 1 1.329 bmse000687 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 bmse000687 _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 bmse000687 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 bmse000687 2 2 $software_2 bmse000687 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000687 2 2 bmse000687 2 3 bmse000687 2 4 bmse000687 2 5 bmse000687 2 6 bmse000687 2 7 bmse000687 2 8 bmse000687 2 9 bmse000687 2 10 bmse000687 2 11 bmse000687 2 12 bmse000687 2 13 bmse000687 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 1 175.271 bmse000687 2 2 1 173.712 bmse000687 2 3 1 137.653 bmse000687 2 4 1 128.161 bmse000687 2 5 1 124.456 bmse000687 2 6 1 122.036 bmse000687 2 7 1 119.477 bmse000687 2 8 1 119.078 bmse000687 2 9 1 111.985 bmse000687 2 10 1 108.696 bmse000687 2 11 1 48.928 bmse000687 2 12 1 33.545 bmse000687 2 13 1 17.878 bmse000687 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_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 1 175.271 1 1 1 C13 bmse000687 2 2 1 173.712 1 1 1 C12 bmse000687 2 3 1 137.653 1 1 1 C11 bmse000687 2 4 1 128.161 1 1 1 C10 bmse000687 2 5 1 124.456 1 1 1 C7 bmse000687 2 6 1 122.036 1 1 1 C3 bmse000687 2 7 1 119.477 1 1 1 C2 bmse000687 2 8 1 119.078 1 1 1 C4 bmse000687 2 9 1 111.985 1 1 1 C5 bmse000687 2 10 1 108.696 1 1 1 C9 bmse000687 2 11 1 48.928 1 1 1 C8 bmse000687 2 12 1 33.545 1 1 1 C6 bmse000687 2 13 1 17.878 1 1 1 C1 bmse000687 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000687 2 2 bmse000687 2 3 bmse000687 2 4 bmse000687 2 5 bmse000687 2 6 bmse000687 2 7 bmse000687 2 8 bmse000687 2 9 bmse000687 2 10 bmse000687 2 11 bmse000687 2 12 bmse000687 2 13 bmse000687 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 3.179 Height bmse000687 2 2 5.431 Height bmse000687 2 3 7.017 Height bmse000687 2 4 5.582 Height bmse000687 2 5 7.644 Height bmse000687 2 6 9.653 Height bmse000687 2 7 9.093 Height bmse000687 2 8 14.752 Height bmse000687 2 9 8.868 Height bmse000687 2 10 5.816 Height bmse000687 2 11 10.131 Height bmse000687 2 12 14.266 Height bmse000687 2 13 17.359 Height bmse000687 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 1 175.285 bmse000687 2 2 1 173.725 bmse000687 2 3 1 137.666 bmse000687 2 4 1 128.165 bmse000687 2 5 1 124.465 bmse000687 2 6 1 122.059 bmse000687 2 7 1 119.496 bmse000687 2 8 1 119.096 bmse000687 2 9 1 111.990 bmse000687 2 10 1 108.717 bmse000687 2 11 1 48.927 bmse000687 2 12 1 33.558 bmse000687 2 13 1 17.890 bmse000687 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 bmse000687 _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 bmse000687 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 bmse000687 3 2 $software_2 bmse000687 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000687 3 2 bmse000687 3 3 bmse000687 3 4 bmse000687 3 5 bmse000687 3 6 bmse000687 3 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 1 124.455 bmse000687 3 2 1 122.035 bmse000687 3 3 1 119.475 bmse000687 3 4 1 119.076 bmse000687 3 5 1 111.984 bmse000687 3 6 1 48.928 bmse000687 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_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 1 124.455 1 1 1 C7 bmse000687 3 2 1 122.035 1 1 1 C3 bmse000687 3 3 1 119.475 1 1 1 C2 bmse000687 3 4 1 119.076 1 1 1 C4 bmse000687 3 5 1 111.984 1 1 1 C5 bmse000687 3 6 1 48.928 1 1 1 C8 bmse000687 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 bmse000687 _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 bmse000687 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 bmse000687 4 2 $software_2 bmse000687 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000687 4 2 bmse000687 4 3 bmse000687 4 4 bmse000687 4 5 bmse000687 4 6 bmse000687 4 7 bmse000687 4 8 bmse000687 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 1 124.449 positive bmse000687 4 2 1 122.03 positive bmse000687 4 3 1 119.471 positive bmse000687 4 4 1 119.072 positive bmse000687 4 5 1 111.979 positive bmse000687 4 6 1 48.923 positive bmse000687 4 7 1 33.539 negative bmse000687 4 8 1 17.871 positive bmse000687 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_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 1 124.449 1 1 1 C7 bmse000687 4 2 1 122.03 1 1 1 C3 bmse000687 4 3 1 119.471 1 1 1 C2 bmse000687 4 4 1 119.072 1 1 1 C4 bmse000687 4 5 1 111.979 1 1 1 C5 bmse000687 4 6 1 48.923 1 1 1 C8 bmse000687 4 7 1 33.539 1 1 1 C6 bmse000687 4 8 1 17.871 1 1 1 C1 bmse000687 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000687 _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 bmse000687 5 2 C 13 'Full C' 29664.5950108848 bmse000687 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 bmse000687 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000687 5 2 bmse000687 5 3 bmse000687 5 4 bmse000687 5 5 bmse000687 5 6 bmse000687 5 7 bmse000687 5 8 bmse000687 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 7.1801 bmse000687 5 1 2 124.4158 bmse000687 5 2 1 7.0543 bmse000687 5 2 2 122.1364 bmse000687 5 3 1 6.975 bmse000687 5 3 2 119.5721 bmse000687 5 4 1 7.5361 bmse000687 5 4 2 119.0972 bmse000687 5 5 1 7.3368 bmse000687 5 5 2 112.0692 bmse000687 5 6 1 4.4074 bmse000687 5 6 2 48.943 bmse000687 5 7 1 3.6897 bmse000687 5 7 2 33.5745 bmse000687 5 8 1 1.328 bmse000687 5 8 2 17.8097 bmse000687 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_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.1801 1 1 1 H28 ? bmse000687 5 1 2 124.4158 1 1 1 C7 ? bmse000687 5 2 1 7.0543 1 1 1 H23 'Long range coupling with peak(s) to c14, 15' bmse000687 5 2 2 122.1364 1 1 1 C3 'Long range coupling with peak(s) to c14, 15' bmse000687 5 3 1 6.975 1 1 1 H22 ? bmse000687 5 3 2 119.5721 1 1 1 C2 ? bmse000687 5 4 1 7.5361 1 1 1 H24 ? bmse000687 5 4 2 119.0972 1 1 1 C4 ? bmse000687 5 5 1 7.3368 1 1 1 H25 ? bmse000687 5 5 2 112.0692 1 1 1 C5 ? bmse000687 5 6 1 4.4074 1 1 1 H29 ? bmse000687 5 6 2 48.943 1 1 1 C8 ? bmse000687 5 7 1 3.6897 1 1 1 H26 ? bmse000687 5 7 1 3.6897 1 1 1 H27 ? bmse000687 5 7 2 33.5745 1 1 1 C6 ? bmse000687 5 8 1 1.328 1 1 1 H19 'Long range coupling with peak(s) to c12' bmse000687 5 8 1 1.328 1 1 1 H20 'Long range coupling with peak(s) to c12' bmse000687 5 8 1 1.328 1 1 1 H21 'Long range coupling with peak(s) to c12' bmse000687 5 8 2 17.8097 1 1 1 C1 'Long range coupling with peak(s) to c12' bmse000687 5 stop_ save_