data_bmse000667 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000667 _Entry.Title alpha_terpineol _Entry.Version_type update _Entry.Submission_date 2010-01-04 _Entry.Accession_date 2010-01-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-01-04 _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/BMSE000667 _Entry.BMRB_internal_directory_name alpha_terpineol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000667 2 Mark Anderson E. bmse000667 3 John Markley L. bmse000667 4 Ravi Rapolu ? bmse000667 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 bmse000667 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000667 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000667 '1H chemical shifts' 17 bmse000667 '1H chemical shifts' 17 bmse000667 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 . . 2010-01-04 2010-01-04 original BMRB 'Original spectra from MMC' bmse000667 2 . . 2010-05-04 2010-01-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000667 3 . . 2010-05-18 2010-01-04 update Author 'removed previous assignments, previous spectral peaks' bmse000667 4 . . 2010-05-18 2010-01-04 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000667 5 . . 2010-11-12 2010-01-04 update BMRB 'Reset sweep widths to those found in parameter files' bmse000667 6 . . 2010-11-12 2010-01-04 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000667 7 . . 2011-03-04 2010-01-04 update BMRB 'Fixed peak list ID issue' bmse000667 8 . . 2011-04-04 2010-01-04 update BMRB 'Added Provenance tag to chem_comp' bmse000667 9 . . 2011-04-11 2010-01-04 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000667 10 . . 2011-09-09 2010-01-04 update BMRB 'Brought up to date with latest Dictionary' bmse000667 11 . . 2011-12-14 2010-01-04 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000667 12 . . 2011-12-16 2010-01-04 update BMRB 'Standardized solvent' bmse000667 13 . . 2012-09-13 2010-01-04 update BMRB 'Added PubChem SID 111677805 to database loop' bmse000667 14 . . 2012-10-17 2010-01-04 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000667 15 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000667 16 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000667 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000667 _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. bmse000667 1 2 T. Barrett T. ? bmse000667 1 3 D. Benson D. A. bmse000667 1 4 S. Bryant S. H. bmse000667 1 5 K. Canese K. ? bmse000667 1 6 V. Chetvenin V. ? bmse000667 1 7 D. Church D. M. bmse000667 1 8 M. DiCuccio M. ? bmse000667 1 9 R. Edgar R. ? bmse000667 1 10 S. Federhen S. ? bmse000667 1 11 L. Geer L. Y. bmse000667 1 12 W. Helmberg W. ? bmse000667 1 13 Y. Kapustin Y. ? bmse000667 1 14 D. Kenton D. L. bmse000667 1 15 O. Khovayko O. ? bmse000667 1 16 D. Lipman D. J. bmse000667 1 17 T. Madden T. L. bmse000667 1 18 D. Maglott D. R. bmse000667 1 19 J. Ostell J. ? bmse000667 1 20 K. Pruitt K. D. bmse000667 1 21 G. Schuler G. D. bmse000667 1 22 L. Schriml L. M. bmse000667 1 23 E. Sequeira E. ? bmse000667 1 24 S. Sherry S. T. bmse000667 1 25 K. Sirotkin K. ? bmse000667 1 26 A. Souvorov A. ? bmse000667 1 27 G. Starchenko G. ? bmse000667 1 28 T. Suzek T. O. bmse000667 1 29 R. Tatusov R. ? bmse000667 1 30 T. Tatusova T. A. bmse000667 1 31 L. Bagner L. ? bmse000667 1 32 E. Yaschenko E. ? bmse000667 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000667 _Assembly.ID 1 _Assembly.Name alpha_terpineol _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 alpha_terpineol 1 $alpha_terpineol yes native no no bmse000667 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha_terpineol _Entity.Sf_category entity _Entity.Sf_framecode alpha_terpineol _Entity.Entry_ID bmse000667 _Entity.ID 1 _Entity.Name alpha_terpineol _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 bmse000667 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 bmse000667 _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 $alpha_terpineol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000667 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 bmse000667 _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 $alpha_terpineol 'chemical synthesis' bmse000667 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 bmse000667 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name alpha_terpineol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000667 _Chem_comp.InChI_code InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 O' _Chem_comp.Formula_weight 154.24932 _Chem_comp.Formula_mono_iso_wt_nat 154.1357651999 _Chem_comp.Formula_mono_iso_wt_13C 164.1693135779 _Chem_comp.Formula_mono_iso_wt_15N 154.1357651999 _Chem_comp.Formula_mono_iso_wt_13C_15N 164.1693135779 _Chem_comp.Image_file_name bmse000667.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000667.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 (S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol synonym bmse000667 1 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol synonym bmse000667 1 (S)-2-(4-Methyl-3-cyclohexenyl)-2-propanol synonym bmse000667 1 alpha-Terpineol synonym bmse000667 1 (1S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol synonym bmse000667 1 (4S)-p-menth-1-en-8-ol synonym bmse000667 1 (-)-alpha-Terpineol synonym bmse000667 1 (L)-alpha-Terpineol synonym bmse000667 1 (S)-p-Menth-1-en-8-ol synonym bmse000667 1 (S)-(-)-p-menth-1-en-8-ol synonym bmse000667 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/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 INCHI na na bmse000667 1 InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 INCHI ALATIS 3.003 bmse000667 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol PUBCHEM_IUPAC_NAME bmse000667 1 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000667 1 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000667 1 2-[(1S)-4-methyl-1-cyclohex-3-enyl]-2-propanol PUBCHEM_IUPAC_CAS_NAME bmse000667 1 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000667 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=CCC(CC1)C(C)(C)O bmse000667 1 isomeric CC1=CC[C@H](CC1)C(C)(C)O bmse000667 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 O11 O 3.0000 2.3450 1 bmse000667 1 C9 C 3.0000 0.3450 2 bmse000667 1 C10 C 3.0000 1.3450 3 bmse000667 1 C7 C 2.1340 -0.1550 4 bmse000667 1 C6 C 3.8660 -0.1550 5 bmse000667 1 C5 C 2.1340 -1.1550 6 bmse000667 1 C8 C 3.0000 -1.6550 7 bmse000667 1 C4 C 3.8660 -1.1550 8 bmse000667 1 C2 C 2.0000 1.3450 9 bmse000667 1 C3 C 4.0000 1.3450 10 bmse000667 1 C1 C 3.0000 -2.6550 11 bmse000667 1 H28 H 3.5369 0.6550 12 bmse000667 1 H26 H 1.5234 -0.2627 13 bmse000667 1 H27 H 1.9219 0.4276 14 bmse000667 1 H24 H 4.0781 0.4276 15 bmse000667 1 H25 H 4.4766 -0.2627 16 bmse000667 1 H22 H 1.9219 -1.7376 17 bmse000667 1 H23 H 1.5234 -1.0473 18 bmse000667 1 H21 H 4.4030 -1.4650 19 bmse000667 1 H15 H 2.0000 0.7250 20 bmse000667 1 H16 H 1.3800 1.3450 21 bmse000667 1 H17 H 2.0000 1.9650 22 bmse000667 1 H19 H 4.0000 1.9650 23 bmse000667 1 H18 H 4.6200 1.3450 24 bmse000667 1 H20 H 4.0000 0.7250 25 bmse000667 1 H29 H 3.5369 2.6550 26 bmse000667 1 H13 H 3.6200 -2.6550 27 bmse000667 1 H12 H 3.0000 -3.2750 28 bmse000667 1 H14 H 2.3800 -2.6550 29 bmse000667 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000667 1 C9 C2 BMRB bmse000667 1 C10 C3 BMRB bmse000667 1 C7 C4 BMRB bmse000667 1 C6 C5 BMRB bmse000667 1 C5 C6 BMRB bmse000667 1 C8 C7 BMRB bmse000667 1 C4 C8 BMRB bmse000667 1 C2 C9 BMRB bmse000667 1 C3 C10 BMRB bmse000667 1 C1 C11 BMRB bmse000667 1 H28 H12 BMRB bmse000667 1 H26 H13 BMRB bmse000667 1 H27 H14 BMRB bmse000667 1 H24 H15 BMRB bmse000667 1 H25 H16 BMRB bmse000667 1 H22 H17 BMRB bmse000667 1 H23 H18 BMRB bmse000667 1 H21 H19 BMRB bmse000667 1 H15 H20 BMRB bmse000667 1 H16 H21 BMRB bmse000667 1 H17 H22 BMRB bmse000667 1 H19 H23 BMRB bmse000667 1 H18 H24 BMRB bmse000667 1 H20 H25 BMRB bmse000667 1 H29 H26 BMRB bmse000667 1 H13 H27 BMRB bmse000667 1 H12 H28 BMRB bmse000667 1 H14 H29 BMRB bmse000667 1 O11 O11 ALATIS bmse000667 1 C9 C9 ALATIS bmse000667 1 C10 C10 ALATIS bmse000667 1 C7 C7 ALATIS bmse000667 1 C6 C6 ALATIS bmse000667 1 C5 C5 ALATIS bmse000667 1 C8 C8 ALATIS bmse000667 1 C4 C4 ALATIS bmse000667 1 C2 C2 ALATIS bmse000667 1 C3 C3 ALATIS bmse000667 1 C1 C1 ALATIS bmse000667 1 H28 H28 ALATIS bmse000667 1 H26 H26 ALATIS bmse000667 1 H27 H27 ALATIS bmse000667 1 H24 H24 ALATIS bmse000667 1 H25 H25 ALATIS bmse000667 1 H22 H22 ALATIS bmse000667 1 H23 H23 ALATIS bmse000667 1 H21 H21 ALATIS bmse000667 1 H15 H15 ALATIS bmse000667 1 H16 H16 ALATIS bmse000667 1 H17 H17 ALATIS bmse000667 1 H19 H19 ALATIS bmse000667 1 H18 H18 ALATIS bmse000667 1 H20 H20 ALATIS bmse000667 1 H29 H29 ALATIS bmse000667 1 H13 H13 ALATIS bmse000667 1 H12 H12 ALATIS bmse000667 1 H14 H14 ALATIS bmse000667 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 O11 C10 bmse000667 1 2 covalent SING O11 H29 bmse000667 1 3 covalent SING C9 C10 bmse000667 1 4 covalent SING C9 C7 bmse000667 1 5 covalent SING C9 C6 bmse000667 1 6 covalent SING C9 H28 bmse000667 1 7 covalent SING C10 C2 bmse000667 1 8 covalent SING C10 C3 bmse000667 1 9 covalent SING C7 C5 bmse000667 1 10 covalent SING C7 H26 bmse000667 1 11 covalent SING C7 H27 bmse000667 1 12 covalent SING C6 C4 bmse000667 1 13 covalent SING C6 H24 bmse000667 1 14 covalent SING C6 H25 bmse000667 1 15 covalent SING C5 C8 bmse000667 1 16 covalent SING C5 H22 bmse000667 1 17 covalent SING C5 H23 bmse000667 1 18 covalent DOUB C8 C4 bmse000667 1 19 covalent SING C8 C1 bmse000667 1 20 covalent SING C4 H21 bmse000667 1 21 covalent SING C2 H15 bmse000667 1 22 covalent SING C2 H16 bmse000667 1 23 covalent SING C2 H17 bmse000667 1 24 covalent SING C3 H19 bmse000667 1 25 covalent SING C3 H18 bmse000667 1 26 covalent SING C3 H20 bmse000667 1 27 covalent SING C1 H13 bmse000667 1 28 covalent SING C1 H12 bmse000667 1 29 covalent SING C1 H14 bmse000667 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 111677805 sid alpha_terpineol 'matching entry' bmse000667 1 no PubChem 443162 cid alpha_terpineol 'matching entry' bmse000667 1 no PubChem 12055918 sid alpha_terpineol 'matching entry' bmse000667 1 no PubChem 36886532 sid alpha_terpineol 'matching entry' bmse000667 1 no PubChem 13567 sid alpha_terpineol 'matching entry' bmse000667 1 no PubChem 24867093 sid alpha_terpineol 'matching entry' bmse000667 1 no PubChem 29214871 sid alpha_terpineol 'matching entry' bmse000667 1 no 'CAS Registry' 98-55-5 'registry number' alpha_terpineol 'matching entry' bmse000667 1 no 'CAS Registry' 10482-56-1 'registry number' alpha_terpineol 'matching entry' bmse000667 1 no Sigma-Aldrich 432628_ALDRICH ? alpha_terpineol 'matching entry' bmse000667 1 no ChemSpider 391434 ? alpha_terpineol 'matching entry' bmse000667 1 no ChEBI CHEBI:128 ? alpha_terpineol 'matching entry' bmse000667 1 no KEGG C11393 'compound ID' alpha_terpineol 'matching entry' bmse000667 1 no ZINC ZINC00967595 ? alpha_terpineol 'matching entry' bmse000667 1 yes MMCD cq_08031 ? alpha_terpineol 'matching entry' bmse000667 1 yes MDL MFCD00075926 ? alpha_terpineol 'matching entry' bmse000667 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 bmse000667 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000667 _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 alpha_terpineol 'natural abundance' 1 $alpha_terpineol Solute Saturated 1 Sigma alpha_terpineol n/a bmse000667 1 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000667 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000667 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 bmse000667 _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 bmse000667 1 temperature 298 K bmse000667 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000667 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000667 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000667 1 Processing bmse000667 1 'Data analysis' bmse000667 1 'Peak picking' bmse000667 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000667 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000667 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000667 2 Processing bmse000667 2 'Data analysis' bmse000667 2 'Peak picking' bmse000667 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000667 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000667 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000667 3 'Peak picking' bmse000667 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 bmse000667 _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 bmse000667 _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 bmse000667 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000667 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000667 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000667 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000667 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000667 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000667 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000667 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' bmse000667 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000667 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000667 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000667 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000667 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000667 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000667 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000667 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000667 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000667 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000667 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000667 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000667 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000667 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000667 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000667 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 bmse000667 _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 bmse000667 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000667 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 bmse000667 _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 bmse000667 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000667 1 3 '1D 13C' 1 $sample_1 bmse000667 1 4 '1D DEPT90' 1 $sample_1 bmse000667 1 5 '1D DEPT135' 1 $sample_1 bmse000667 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000667 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000667 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000667 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 bmse000667 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 46.016 1 C2 bmse000667 1 2 1 1 1 C10 C 13 71.783 1 C3 bmse000667 1 3 1 1 1 C7 C 13 24.834 1 C4 bmse000667 1 4 1 1 1 C6 C 13 27.684 1 C5 bmse000667 1 5 1 1 1 C5 C 13 31.818 1 C6 bmse000667 1 6 1 1 1 C8 C 13 134.176 1 C7 bmse000667 1 7 1 1 1 C4 C 13 121.935 1 C8 bmse000667 1 8 1 1 1 C2 C 13 27.878 2 C9 bmse000667 1 9 1 1 1 C3 C 13 27.878 2 C10 bmse000667 1 10 1 1 1 C1 C 13 23.643 1 C11 bmse000667 1 11 1 1 1 H28 H 1 1.455 1 H12 bmse000667 1 12 1 1 1 H26 H 1 1.228 4 H13 bmse000667 1 13 1 1 1 H27 H 1 1.953 4 H14 bmse000667 1 14 1 1 1 H24 H 1 1.797 4 H15 bmse000667 1 15 1 1 1 H25 H 1 1.953 4 H16 bmse000667 1 16 1 1 1 H22 H 1 1.953 4 H17 bmse000667 1 17 1 1 1 H23 H 1 2.043 4 H18 bmse000667 1 18 1 1 1 H21 H 1 5.369 1 H19 bmse000667 1 19 1 1 1 H15 H 1 1.119 2 H20 bmse000667 1 20 1 1 1 H16 H 1 1.119 2 H21 bmse000667 1 21 1 1 1 H17 H 1 1.119 2 H22 bmse000667 1 22 1 1 1 H19 H 1 1.119 2 H23 bmse000667 1 23 1 1 1 H18 H 1 1.119 2 H24 bmse000667 1 24 1 1 1 H20 H 1 1.119 2 H25 bmse000667 1 25 1 1 1 H13 H 1 1.614 1 H27 bmse000667 1 26 1 1 1 H12 H 1 1.614 1 H28 bmse000667 1 27 1 1 1 H14 H 1 1.614 1 H29 bmse000667 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 12 bmse000667 1 1 13 bmse000667 1 2 14 bmse000667 1 2 15 bmse000667 1 3 16 bmse000667 1 3 17 bmse000667 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 bmse000667 _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 bmse000667 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 bmse000667 1 2 $software_2 bmse000667 1 3 $software_3 bmse000667 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000667 1 2 bmse000667 1 3 bmse000667 1 4 bmse000667 1 5 bmse000667 1 6 bmse000667 1 7 bmse000667 1 8 bmse000667 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 bmse000667 1 2 2 integration bmse000667 1 3 3 integration bmse000667 1 4 1 integration bmse000667 1 5 3 integration bmse000667 1 6 1 integration bmse000667 1 7 1 integration bmse000667 1 8 6 integration bmse000667 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 5.369 s bmse000667 1 2 1 2.046 m bmse000667 1 3 1 1.953 m bmse000667 1 4 1 1.797 t bmse000667 1 5 1 1.614 s bmse000667 1 6 1 1.455 m bmse000667 1 7 1 1.228 m bmse000667 1 8 1 1.119 d bmse000667 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 5.369 1 1 1 H21 bmse000667 1 2 1 2.046 1 1 1 H26 bmse000667 1 2 1 2.046 1 1 1 H27 bmse000667 1 2 1 2.046 1 1 1 H24 bmse000667 1 2 1 2.046 1 1 1 H25 bmse000667 1 2 1 2.046 1 1 1 H22 bmse000667 1 2 1 2.046 1 1 1 H23 bmse000667 1 3 1 1.953 1 1 1 H26 bmse000667 1 3 1 1.953 1 1 1 H27 bmse000667 1 3 1 1.953 1 1 1 H24 bmse000667 1 3 1 1.953 1 1 1 H25 bmse000667 1 3 1 1.953 1 1 1 H22 bmse000667 1 3 1 1.953 1 1 1 H23 bmse000667 1 4 1 1.797 1 1 1 H24 bmse000667 1 4 1 1.797 1 1 1 H25 bmse000667 1 5 1 1.614 1 1 1 H13 bmse000667 1 5 1 1.614 1 1 1 H12 bmse000667 1 5 1 1.614 1 1 1 H14 bmse000667 1 6 1 1.455 1 1 1 H28 bmse000667 1 7 1 1.228 1 1 1 H26 bmse000667 1 7 1 1.228 1 1 1 H27 bmse000667 1 8 1 1.119 1 1 1 H15 bmse000667 1 8 1 1.119 1 1 1 H16 bmse000667 1 8 1 1.119 1 1 1 H17 bmse000667 1 8 1 1.119 1 1 1 H19 bmse000667 1 8 1 1.119 1 1 1 H18 bmse000667 1 8 1 1.119 1 1 1 H20 bmse000667 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000667 1 2 bmse000667 1 3 bmse000667 1 4 bmse000667 1 5 bmse000667 1 6 bmse000667 1 7 bmse000667 1 8 bmse000667 1 9 bmse000667 1 10 bmse000667 1 11 bmse000667 1 12 bmse000667 1 13 bmse000667 1 14 bmse000667 1 15 bmse000667 1 16 bmse000667 1 17 bmse000667 1 18 bmse000667 1 19 bmse000667 1 20 bmse000667 1 21 bmse000667 1 22 bmse000667 1 23 bmse000667 1 24 bmse000667 1 25 bmse000667 1 26 bmse000667 1 27 bmse000667 1 28 bmse000667 1 29 bmse000667 1 30 bmse000667 1 31 bmse000667 1 32 bmse000667 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 9.261 Height bmse000667 1 2 9.245 Height bmse000667 1 3 13.259 Height bmse000667 1 4 15.918 Height bmse000667 1 5 12.138 Height bmse000667 1 6 5.666 Height bmse000667 1 7 4.323 Height bmse000667 1 8 19.566 Height bmse000667 1 9 8.775 Height bmse000667 1 10 6.730 Height bmse000667 1 11 3.174 Height bmse000667 1 12 4.655 Height bmse000667 1 13 2.751 Height bmse000667 1 14 54.807 Height bmse000667 1 15 2.740 Height bmse000667 1 16 3.084 Height bmse000667 1 17 2.716 Height bmse000667 1 18 2.573 Height bmse000667 1 19 5.812 Height bmse000667 1 20 5.570 Height bmse000667 1 21 3.299 Height bmse000667 1 22 3.115 Height bmse000667 1 23 2.109 Height bmse000667 1 24 3.276 Height bmse000667 1 25 4.336 Height bmse000667 1 26 7.309 Height bmse000667 1 27 3.630 Height bmse000667 1 28 3.929 Height bmse000667 1 29 5.276 Height bmse000667 1 30 1.748 Height bmse000667 1 31 98.554 Height bmse000667 1 32 101.087 Height bmse000667 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 5.369 bmse000667 1 2 1 5.365 bmse000667 1 3 1 2.060 bmse000667 1 4 1 2.056 bmse000667 1 5 1 2.053 bmse000667 1 6 1 2.031 bmse000667 1 7 1 1.979 bmse000667 1 8 1 1.950 bmse000667 1 9 1 1.930 bmse000667 1 10 1 1.918 bmse000667 1 11 1 1.823 bmse000667 1 12 1 1.795 bmse000667 1 13 1 1.766 bmse000667 1 14 1 1.612 bmse000667 1 15 1 1.486 bmse000667 1 16 1 1.482 bmse000667 1 17 1 1.477 bmse000667 1 18 1 1.472 bmse000667 1 19 1 1.459 bmse000667 1 20 1 1.450 bmse000667 1 21 1 1.437 bmse000667 1 22 1 1.427 bmse000667 1 23 1 1.263 bmse000667 1 24 1 1.252 bmse000667 1 25 1 1.238 bmse000667 1 26 1 1.228 bmse000667 1 27 1 1.219 bmse000667 1 28 1 1.215 bmse000667 1 29 1 1.203 bmse000667 1 30 1 1.194 bmse000667 1 31 1 1.126 bmse000667 1 32 1 1.110 bmse000667 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 bmse000667 _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 bmse000667 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 bmse000667 2 2 $software_2 bmse000667 2 3 $software_3 bmse000667 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000667 2 2 bmse000667 2 3 bmse000667 2 4 bmse000667 2 5 bmse000667 2 6 bmse000667 2 7 bmse000667 2 8 bmse000667 2 9 bmse000667 2 10 bmse000667 2 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 1 134.1755 s bmse000667 2 2 1 121.9345 s bmse000667 2 3 1 71.7825 s bmse000667 2 4 1 46.0164 s bmse000667 2 5 1 31.8185 s bmse000667 2 6 1 27.8777 s bmse000667 2 7 1 27.6838 s bmse000667 2 8 1 26.776 s bmse000667 2 9 1 24.8344 s bmse000667 2 10 1 23.643 s bmse000667 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 1 134.1755 1 1 1 C8 bmse000667 2 2 1 121.9345 1 1 1 C4 bmse000667 2 3 1 71.7825 1 1 1 C10 bmse000667 2 4 1 46.0164 1 1 1 C9 bmse000667 2 5 1 31.8185 1 1 1 C5 bmse000667 2 6 1 27.8777 1 1 1 C2 bmse000667 2 6 1 27.8777 1 1 1 C3 bmse000667 2 7 1 27.6838 1 1 1 C6 bmse000667 2 8 1 26.776 1 1 1 C2 bmse000667 2 8 1 26.776 1 1 1 C3 bmse000667 2 9 1 24.8344 1 1 1 C7 bmse000667 2 10 1 23.643 1 1 1 C1 bmse000667 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000667 2 2 bmse000667 2 3 bmse000667 2 4 bmse000667 2 5 bmse000667 2 6 bmse000667 2 7 bmse000667 2 8 bmse000667 2 9 bmse000667 2 10 bmse000667 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 4.618 Height bmse000667 2 2 8.942 Height bmse000667 2 3 4.564 Height bmse000667 2 4 8.356 Height bmse000667 2 5 11.951 Height bmse000667 2 6 8.782 Height bmse000667 2 7 10.608 Height bmse000667 2 8 8.837 Height bmse000667 2 9 9.141 Height bmse000667 2 10 9.682 Height bmse000667 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 1 134.193 bmse000667 2 2 1 121.949 bmse000667 2 3 1 71.796 bmse000667 2 4 1 46.034 bmse000667 2 5 1 31.835 bmse000667 2 6 1 27.895 bmse000667 2 7 1 27.702 bmse000667 2 8 1 26.788 bmse000667 2 9 1 24.850 bmse000667 2 10 1 23.660 bmse000667 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 bmse000667 _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 bmse000667 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 bmse000667 3 2 $software_2 bmse000667 3 3 $software_3 bmse000667 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000667 3 2 bmse000667 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 1 121.9364 s bmse000667 3 2 1 46.0174 s bmse000667 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 1 121.9364 1 1 1 C4 bmse000667 3 2 1 46.0174 1 1 1 C9 bmse000667 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 bmse000667 _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 bmse000667 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 bmse000667 4 2 $software_2 bmse000667 4 3 $software_3 bmse000667 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000667 4 2 bmse000667 4 3 bmse000667 4 4 bmse000667 4 5 bmse000667 4 6 bmse000667 4 7 bmse000667 4 8 bmse000667 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 1 121.9348 positive bmse000667 4 2 1 46.0188 positive bmse000667 4 3 1 31.8206 negative bmse000667 4 4 1 27.8802 positive bmse000667 4 5 1 27.6853 negative bmse000667 4 6 1 26.7776 positive bmse000667 4 7 1 24.8381 negative bmse000667 4 8 1 23.6439 positive bmse000667 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 1 121.9348 1 1 1 C4 bmse000667 4 2 1 46.0188 1 1 1 C9 bmse000667 4 3 1 31.8206 1 1 1 C5 bmse000667 4 4 1 27.8802 1 1 1 C2 bmse000667 4 4 1 27.8802 1 1 1 C3 bmse000667 4 5 1 27.6853 1 1 1 C6 bmse000667 4 6 1 26.7776 1 1 1 C2 bmse000667 4 6 1 26.7776 1 1 1 C3 bmse000667 4 7 1 24.8381 1 1 1 C7 bmse000667 4 8 1 23.6439 1 1 1 C1 bmse000667 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 bmse000667 _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 bmse000667 5 2 C 13 'Full C' 29664.5950108848 bmse000667 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 bmse000667 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000667 5 2 bmse000667 5 3 bmse000667 5 4 bmse000667 5 5 bmse000667 5 6 bmse000667 5 7 bmse000667 5 8 bmse000667 5 9 bmse000667 5 10 bmse000667 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 5.3671 bmse000667 5 1 2 121.9629 bmse000667 5 2 1 1.4556 bmse000667 5 2 2 46.1127 bmse000667 5 3 1 1.9494 bmse000667 5 3 2 31.8286 bmse000667 5 4 1 1.1257 bmse000667 5 4 2 27.95 bmse000667 5 5 1 2.0361 bmse000667 5 5 2 27.7038 bmse000667 5 6 1 1.7977 bmse000667 5 6 2 27.7038 bmse000667 5 7 1 1.1122 bmse000667 5 7 2 26.8419 bmse000667 5 8 1 1.9385 bmse000667 5 8 2 24.8718 bmse000667 5 9 1 1.2233 bmse000667 5 9 2 24.8718 bmse000667 5 10 1 1.6134 bmse000667 5 10 2 23.7021 bmse000667 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 5.3671 1 1 1 H21 'Long range coupling with peak(s) to c5' bmse000667 5 1 2 121.9629 1 1 1 C4 'Long range coupling with peak(s) to c5' bmse000667 5 2 1 1.4556 1 1 1 H28 'Long range coupling with peak(s) to c4' bmse000667 5 2 2 46.1127 1 1 1 C9 'Long range coupling with peak(s) to c4' bmse000667 5 3 1 1.9494 1 1 1 H22 ? bmse000667 5 3 1 1.9494 1 1 1 H23 ? bmse000667 5 3 2 31.8286 1 1 1 C5 ? bmse000667 5 4 1 1.1257 1 1 1 H15 ? bmse000667 5 4 1 1.1257 1 1 1 H16 ? bmse000667 5 4 1 1.1257 1 1 1 H17 ? bmse000667 5 4 1 1.1257 1 1 1 H19 ? bmse000667 5 4 1 1.1257 1 1 1 H18 ? bmse000667 5 4 1 1.1257 1 1 1 H20 ? bmse000667 5 4 2 27.95 1 1 1 C2 ? bmse000667 5 4 2 27.95 1 1 1 C3 ? bmse000667 5 5 1 2.0361 1 1 1 H24 ? bmse000667 5 5 1 2.0361 1 1 1 H25 ? bmse000667 5 5 2 27.7038 1 1 1 C6 ? bmse000667 5 6 1 1.7977 1 1 1 H24 ? bmse000667 5 6 1 1.7977 1 1 1 H25 ? bmse000667 5 6 2 27.7038 1 1 1 C6 ? bmse000667 5 7 1 1.1122 1 1 1 H15 ? bmse000667 5 7 1 1.1122 1 1 1 H16 ? bmse000667 5 7 1 1.1122 1 1 1 H17 ? bmse000667 5 7 1 1.1122 1 1 1 H19 ? bmse000667 5 7 1 1.1122 1 1 1 H18 ? bmse000667 5 7 1 1.1122 1 1 1 H20 ? bmse000667 5 7 2 26.8419 1 1 1 C2 ? bmse000667 5 7 2 26.8419 1 1 1 C3 ? bmse000667 5 8 1 1.9385 1 1 1 H26 ? bmse000667 5 8 1 1.9385 1 1 1 H27 ? bmse000667 5 8 2 24.8718 1 1 1 C7 ? bmse000667 5 9 1 1.2233 1 1 1 H26 ? bmse000667 5 9 1 1.2233 1 1 1 H27 ? bmse000667 5 9 2 24.8718 1 1 1 C7 ? bmse000667 5 10 1 1.6134 1 1 1 H13 ? bmse000667 5 10 1 1.6134 1 1 1 H12 ? bmse000667 5 10 1 1.6134 1 1 1 H14 ? bmse000667 5 10 2 23.7021 1 1 1 C1 ? bmse000667 5 stop_ save_