data_bmse000829 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000829 _Entry.Title IPTG _Entry.Version_type update _Entry.Submission_date 2011-10-19 _Entry.Accession_date 2011-10-19 _Entry.Last_release_date 2012-10-29 _Entry.Original_release_date 2011-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000829 _Entry.BMRB_internal_directory_name IPTG loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000829 2 Mark Anderson E. bmse000829 3 John Markley L. bmse000829 4 Melanie Ulrich E. bmse000829 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000829 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000829 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000829 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 bmse000829 '1H chemical shifts' 14 bmse000829 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-10-19 2011-10-19 original BMRB 'Original spectra from MMC' bmse000829 2 2011-12-05 2011-10-19 update Author 'Assignments by na ?' bmse000829 3 2011-12-14 2011-10-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000829 4 2012-04-05 2011-10-19 update BMRB 'removed existing assignments, existing spectral peaks' bmse000829 5 2012-04-05 2011-10-19 update BMRB 'Updating or adding transitions and assignments - again' bmse000829 6 2012-07-24 2011-10-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000829 7 2012-09-13 2011-10-19 update BMRB 'Added PubChem SID 126596869 to database loop' bmse000829 8 2012-10-17 2011-10-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000829 9 2012-10-29 2011-10-19 update BMRB 'removed existing assignments, existing spectral peaks' bmse000829 10 2012-10-29 2011-10-19 update BMRB 'Updating assignments with fixed assignment file' bmse000829 11 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000829 12 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000829 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000829 _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. bmse000829 1 2 T. Barrett T. ? bmse000829 1 3 D. Benson D. A. bmse000829 1 4 S. Bryant S. H. bmse000829 1 5 K. Canese K. ? bmse000829 1 6 V. Chetvenin V. ? bmse000829 1 7 D. Church D. M. bmse000829 1 8 M. DiCuccio M. ? bmse000829 1 9 R. Edgar R. ? bmse000829 1 10 S. Federhen S. ? bmse000829 1 11 L. Geer L. Y. bmse000829 1 12 W. Helmberg W. ? bmse000829 1 13 Y. Kapustin Y. ? bmse000829 1 14 D. Kenton D. L. bmse000829 1 15 O. Khovayko O. ? bmse000829 1 16 D. Lipman D. J. bmse000829 1 17 T. Madden T. L. bmse000829 1 18 D. Maglott D. R. bmse000829 1 19 J. Ostell J. ? bmse000829 1 20 K. Pruitt K. D. bmse000829 1 21 G. Schuler G. D. bmse000829 1 22 L. Schriml L. M. bmse000829 1 23 E. Sequeira E. ? bmse000829 1 24 S. Sherry S. T. bmse000829 1 25 K. Sirotkin K. ? bmse000829 1 26 A. Souvorov A. ? bmse000829 1 27 G. Starchenko G. ? bmse000829 1 28 T. Suzek T. O. bmse000829 1 29 R. Tatusov R. ? bmse000829 1 30 T. Tatusova T. A. bmse000829 1 31 L. Bagner L. ? bmse000829 1 32 E. Yaschenko E. ? bmse000829 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000829 _Assembly.ID 1 _Assembly.Name IPTG _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 IPTG 1 $IPTG yes native no no bmse000829 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IPTG _Entity.Sf_category entity _Entity.Sf_framecode IPTG _Entity.Entry_ID bmse000829 _Entity.ID 1 _Entity.Name IPTG _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 bmse000829 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 bmse000829 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $IPTG 'not applicable' bmse000829 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 bmse000829 _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 $IPTG 'chemical synthesis' bmse000829 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 bmse000829 _Chem_comp.ID 1 _Chem_comp.Name IPTG _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000829 _Chem_comp.InChI_code InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8+,9-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H18 O5 S' _Chem_comp.Formula_weight 238.30122 _Chem_comp.Formula_mono_iso_wt_nat 238.0874943783 _Chem_comp.Formula_mono_iso_wt_13C 247.1176879185 _Chem_comp.Formula_mono_iso_wt_15N 238.0874943783 _Chem_comp.Formula_mono_iso_wt_13C_15N 247.1176879185 _Chem_comp.Image_file_name bmse000829.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000829.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 IPTG synonym bmse000829 1 'Isopropyl beta-D-1-thiogalactopyranoside' synonym bmse000829 1 'Isopropyl beta-D-thiogalactoside' synonym bmse000829 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/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5?,6-,7+,8?,9-/m0/s1 ; INCHI na na bmse000829 1 InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8+,9-/m0/s1 INCHI ALATIS 3.003 bmse000829 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 (3R,4R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol PUBCHEM_IUPAC_NAME bmse000829 1 (2S,4R,5R)-2-(isopropylthio)-6-methylol-tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000829 1 (3R,4R,6S)-2-(hydroxymethyl)-6-isopropylsulfanyl-tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_OPENEYE_NAME bmse000829 1 (3R,4R,6S)-2-(hydroxymethyl)-6-(propan-2-ylthio)oxane-3,4,5-triol PUBCHEM_IUPAC_CAS_NAME bmse000829 1 (3R,4R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyl-oxane-3,4,5-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000829 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C)SC1C(C(C(C(O1)CO)O)O)O bmse000829 1 isomeric CC(C)S[C@H]1C([C@@H]([C@H](C(O1)CO)O)O)O bmse000829 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 S15 S 6.0010 0.9050 1 bmse000829 1 O14 O 4.2690 0.9050 2 bmse000829 1 O12 O 4.2690 -2.0950 3 bmse000829 1 O11 O 2.5369 -1.0950 4 bmse000829 1 O13 O 6.0010 -1.0950 5 bmse000829 1 O10 O 2.5369 1.9050 6 bmse000829 1 C7 C 4.2690 -1.0950 7 bmse000829 1 C6 C 3.4030 -0.5950 8 bmse000829 1 C8 C 5.1350 -0.5950 9 bmse000829 1 C5 C 3.4030 0.4050 10 bmse000829 1 C9 C 5.1350 0.4050 11 bmse000829 1 C3 C 2.5369 0.9050 12 bmse000829 1 C4 C 6.0010 1.9050 13 bmse000829 1 C1 C 6.8671 2.4050 14 bmse000829 1 C2 C 5.1350 2.4050 15 bmse000829 1 H27 H 4.8059 -1.4050 16 bmse000829 1 H26 H 3.4030 -1.2150 17 bmse000829 1 H28 H 5.1350 -1.4450 18 bmse000829 1 H25 H 3.4030 1.2550 19 bmse000829 1 H29 H 5.1350 1.0250 20 bmse000829 1 H22 H 1.9264 1.0127 21 bmse000829 1 H23 H 2.3249 0.3224 22 bmse000829 1 H24 H 6.5380 1.5950 23 bmse000829 1 H32 H 3.7320 -2.4050 24 bmse000829 1 H31 H 2.0000 -0.7850 25 bmse000829 1 H33 H 6.5380 -0.7850 26 bmse000829 1 H19 H 5.4450 2.9419 27 bmse000829 1 H17 H 7.1771 1.8681 28 bmse000829 1 H16 H 7.4040 2.7150 29 bmse000829 1 H18 H 6.5571 2.9419 30 bmse000829 1 H21 H 4.5981 2.7150 31 bmse000829 1 H20 H 4.8250 1.8681 32 bmse000829 1 H30 H 2.0000 2.2150 33 bmse000829 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S15 S1 BMRB bmse000829 1 O14 O2 BMRB bmse000829 1 O12 O3 BMRB bmse000829 1 O11 O4 BMRB bmse000829 1 O13 O5 BMRB bmse000829 1 O10 O6 BMRB bmse000829 1 C7 C7 BMRB bmse000829 1 C6 C8 BMRB bmse000829 1 C8 C9 BMRB bmse000829 1 C5 C10 BMRB bmse000829 1 C9 C11 BMRB bmse000829 1 C3 C12 BMRB bmse000829 1 C4 C13 BMRB bmse000829 1 C1 C14 BMRB bmse000829 1 C2 C15 BMRB bmse000829 1 H27 H16 BMRB bmse000829 1 H26 H17 BMRB bmse000829 1 H28 H18 BMRB bmse000829 1 H25 H19 BMRB bmse000829 1 H29 H20 BMRB bmse000829 1 H22 H21 BMRB bmse000829 1 H23 H22 BMRB bmse000829 1 H24 H23 BMRB bmse000829 1 H32 H24 BMRB bmse000829 1 H31 H25 BMRB bmse000829 1 H33 H26 BMRB bmse000829 1 H19 H27 BMRB bmse000829 1 H17 H28 BMRB bmse000829 1 H16 H29 BMRB bmse000829 1 H18 H30 BMRB bmse000829 1 H21 H31 BMRB bmse000829 1 H20 H32 BMRB bmse000829 1 H30 H33 BMRB bmse000829 1 S15 S15 ALATIS bmse000829 1 O14 O14 ALATIS bmse000829 1 O12 O12 ALATIS bmse000829 1 O11 O11 ALATIS bmse000829 1 O13 O13 ALATIS bmse000829 1 O10 O10 ALATIS bmse000829 1 C7 C7 ALATIS bmse000829 1 C6 C6 ALATIS bmse000829 1 C8 C8 ALATIS bmse000829 1 C5 C5 ALATIS bmse000829 1 C9 C9 ALATIS bmse000829 1 C3 C3 ALATIS bmse000829 1 C4 C4 ALATIS bmse000829 1 C1 C1 ALATIS bmse000829 1 C2 C2 ALATIS bmse000829 1 H27 H27 ALATIS bmse000829 1 H26 H26 ALATIS bmse000829 1 H28 H28 ALATIS bmse000829 1 H25 H25 ALATIS bmse000829 1 H29 H29 ALATIS bmse000829 1 H22 H22 ALATIS bmse000829 1 H23 H23 ALATIS bmse000829 1 H24 H24 ALATIS bmse000829 1 H32 H32 ALATIS bmse000829 1 H31 H31 ALATIS bmse000829 1 H33 H33 ALATIS bmse000829 1 H19 H19 ALATIS bmse000829 1 H17 H17 ALATIS bmse000829 1 H16 H16 ALATIS bmse000829 1 H18 H18 ALATIS bmse000829 1 H21 H21 ALATIS bmse000829 1 H20 H20 ALATIS bmse000829 1 H30 H30 ALATIS bmse000829 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 C9 S15 bmse000829 1 2 covalent SING S15 C4 bmse000829 1 3 covalent SING O14 C5 bmse000829 1 4 covalent SING O14 C9 bmse000829 1 5 covalent SING C7 O12 bmse000829 1 6 covalent SING O12 H32 bmse000829 1 7 covalent SING C6 O11 bmse000829 1 8 covalent SING O11 H31 bmse000829 1 9 covalent SING O13 C8 bmse000829 1 10 covalent SING O13 H33 bmse000829 1 11 covalent SING O10 C3 bmse000829 1 12 covalent SING O10 H30 bmse000829 1 13 covalent SING C7 C6 bmse000829 1 14 covalent SING C7 C8 bmse000829 1 15 covalent SING C7 H27 bmse000829 1 16 covalent SING C6 C5 bmse000829 1 17 covalent SING C6 H26 bmse000829 1 18 covalent SING C8 C9 bmse000829 1 19 covalent SING C8 H28 bmse000829 1 20 covalent SING C5 C3 bmse000829 1 21 covalent SING C5 H25 bmse000829 1 22 covalent SING C9 H29 bmse000829 1 23 covalent SING C3 H22 bmse000829 1 24 covalent SING C3 H23 bmse000829 1 25 covalent SING C4 C1 bmse000829 1 26 covalent SING C4 C2 bmse000829 1 27 covalent SING C4 H24 bmse000829 1 28 covalent SING C1 H17 bmse000829 1 29 covalent SING C1 H16 bmse000829 1 30 covalent SING C1 H18 bmse000829 1 31 covalent SING C2 H19 bmse000829 1 32 covalent SING C2 H21 bmse000829 1 33 covalent SING C2 H20 bmse000829 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 126596869 sid IPTG 'matching entry' bmse000829 1 yes PubChem 16217509 cid IPTG 'matching entry' bmse000829 1 yes CAS 367-93-1 ? IPTG 'matching entry' bmse000829 1 yes PubChem 24896093 sid IPTG 'matching entry' bmse000829 1 yes 'MDL number' MFCD00063273 ? IPTG 'matching entry' bmse000829 1 yes 'Beilstein Registry Number' 4631 ? IPTG 'matching entry' bmse000829 1 yes 'EC Number' 206-703-0 ? IPTG 'matching entry' bmse000829 1 no Sigma-Aldrich I6758_SIAL ? IPTG 'matching entry' bmse000829 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 bmse000829 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000829 _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 IPTG 'natural abundance' 1 $IPTG Solute 100 mM sigma 'Isopropyl beta-D-1-thiogalactopyranoside' bmse000829 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000829 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000829 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000829 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000829 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 bmse000829 _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 bmse000829 1 temperature 298 K bmse000829 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000829 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000829 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000829 1 Processing bmse000829 1 'Data analysis' bmse000829 1 'Peak picking' bmse000829 1 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 bmse000829 _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 bmse000829 _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 bmse000829 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000829 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000829 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000829 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000829 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000829 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000829 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000829 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' bmse000829 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000829 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000829 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000829 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000829 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000829 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000829 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000829 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000829 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000829 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000829 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000829 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000829 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000829 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000829 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000829 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000829 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000829 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000829 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000829 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000829 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000829 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000829 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000829 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000829 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 bmse000829 _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 bmse000829 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000829 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 bmse000829 _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 bmse000829 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000829 1 3 '1D 13C' 1 $sample_1 bmse000829 1 4 '1D DEPT90' 1 $sample_1 bmse000829 1 5 '1D DEPT135' 1 $sample_1 bmse000829 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000829 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000829 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000829 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000829 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 C7 C 13 76.7 1 C7 bmse000829 1 2 1 1 1 C6 C 13 71.51 1 C8 bmse000829 1 3 1 1 1 C8 C 13 72.49 1 C9 bmse000829 1 4 1 1 1 C5 C 13 81.52 1 C10 bmse000829 1 5 1 1 1 C9 C 13 87.83 1 C11 bmse000829 1 6 1 1 1 C3 C 13 63.74 1 C12 bmse000829 1 7 1 1 1 C4 C 13 38.06 1 C13 bmse000829 1 8 1 1 1 C1 C 13 25.866 2 C14 bmse000829 1 9 1 1 1 C1 C 13 25.783 2 C14 bmse000829 1 10 1 1 1 C2 C 13 25.866 2 C15 bmse000829 1 11 1 1 1 C2 C 13 25.783 2 C15 bmse000829 1 12 1 1 1 H27 H 1 3.67 1 H16 bmse000829 1 13 1 1 1 H26 H 1 3.97 1 H17 bmse000829 1 14 1 1 1 H28 H 1 3.51 1 H18 bmse000829 1 15 1 1 1 H25 H 1 3.72 4 H19 bmse000829 1 16 1 1 1 H29 H 1 4.55 1 H20 bmse000829 1 17 1 1 1 H22 H 1 3.72 4 H21 bmse000829 1 18 1 1 1 H23 H 1 3.72 4 H22 bmse000829 1 19 1 1 1 H24 H 1 3.26 1 H23 bmse000829 1 20 1 1 1 H19 H 1 1.3 1 H27 bmse000829 1 21 1 1 1 H17 H 1 1.3 1 H28 bmse000829 1 22 1 1 1 H16 H 1 1.3 1 H29 bmse000829 1 23 1 1 1 H18 H 1 1.3 1 H30 bmse000829 1 24 1 1 1 H21 H 1 1.3 1 H31 bmse000829 1 25 1 1 1 H20 H 1 1.3 1 H32 bmse000829 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 bmse000829 _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 bmse000829 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 bmse000829 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000829 1 2 bmse000829 1 3 bmse000829 1 4 bmse000829 1 5 bmse000829 1 6 bmse000829 1 7 bmse000829 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 bmse000829 1 2 1 0.5 integration bmse000829 1 3 1 0.5 integration bmse000829 1 4 1 0.5 integration bmse000829 1 5 1 0.5 integration bmse000829 1 6 1 0.5 integration bmse000829 1 7 6 0.5 integration bmse000829 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 4.55 d bmse000829 1 2 1 3.97 d bmse000829 1 3 1 3.72 m bmse000829 1 4 1 3.67 dd bmse000829 1 5 1 3.51 t bmse000829 1 6 1 3.26 qn bmse000829 1 7 1 1.3 dd bmse000829 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 4.55 1 1 1 1 H29 bmse000829 1 2 1 3.97 1 1 1 1 H26 bmse000829 1 3 1 3.72 1 1 1 1 H25 bmse000829 1 3 1 3.72 1 1 1 1 H22 bmse000829 1 3 1 3.72 1 1 1 1 H23 bmse000829 1 4 1 3.67 1 1 1 1 H27 bmse000829 1 5 1 3.51 1 1 1 1 H28 bmse000829 1 6 1 3.26 1 1 1 1 H24 bmse000829 1 7 1 1.3 1 1 1 1 H19 bmse000829 1 7 1 1.3 1 1 1 1 H17 bmse000829 1 7 1 1.3 1 1 1 1 H16 bmse000829 1 7 1 1.3 1 1 1 1 H18 bmse000829 1 7 1 1.3 1 1 1 1 H21 bmse000829 1 7 1 1.3 1 1 1 1 H20 bmse000829 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000829 1 2 bmse000829 1 3 bmse000829 1 4 bmse000829 1 5 bmse000829 1 6 bmse000829 1 7 bmse000829 1 8 bmse000829 1 9 bmse000829 1 10 bmse000829 1 11 bmse000829 1 12 bmse000829 1 13 bmse000829 1 14 bmse000829 1 15 bmse000829 1 16 bmse000829 1 17 bmse000829 1 18 bmse000829 1 19 bmse000829 1 20 bmse000829 1 21 bmse000829 1 22 bmse000829 1 23 bmse000829 1 24 bmse000829 1 25 bmse000829 1 26 bmse000829 1 27 bmse000829 1 28 bmse000829 1 29 bmse000829 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 4.27 Height bmse000829 1 2 4.47 Height bmse000829 1 3 4.18 Height bmse000829 1 4 4.29 Height bmse000829 1 5 0.58 Height bmse000829 1 6 1.86 Height bmse000829 1 7 1.31 Height bmse000829 1 8 0.87 Height bmse000829 1 9 6.88 Height bmse000829 1 10 4.02 Height bmse000829 1 11 5.53 Height bmse000829 1 12 2.41 Height bmse000829 1 13 1.83 Height bmse000829 1 14 1.04 Height bmse000829 1 15 2.47 Height bmse000829 1 16 2.27 Height bmse000829 1 17 3.08 Height bmse000829 1 18 2.97 Height bmse000829 1 19 2.18 Height bmse000829 1 20 3.48 Height bmse000829 1 21 1.53 Height bmse000829 1 22 0.70 Height bmse000829 1 23 1.79 Height bmse000829 1 24 2.44 Height bmse000829 1 25 1.84 Height bmse000829 1 26 0.73 Height bmse000829 1 27 14.38 Height bmse000829 1 28 14.86 Height bmse000829 1 29 14.17 Height bmse000829 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 4.5542 bmse000829 1 2 1 4.5344 bmse000829 1 3 1 3.9745 bmse000829 1 4 1 3.9677 bmse000829 1 5 1 3.7547 bmse000829 1 6 1 3.7488 bmse000829 1 7 1 3.7435 bmse000829 1 8 1 3.7372 bmse000829 1 9 1 3.7228 bmse000829 1 10 1 3.7147 bmse000829 1 11 1 3.7081 bmse000829 1 12 1 3.7009 bmse000829 1 13 1 3.6893 bmse000829 1 14 1 3.6828 bmse000829 1 15 1 3.6601 bmse000829 1 16 1 3.6532 bmse000829 1 17 1 3.6411 bmse000829 1 18 1 3.6343 bmse000829 1 19 1 3.5333 bmse000829 1 20 1 3.5138 bmse000829 1 21 1 3.4945 bmse000829 1 22 1 3.2862 bmse000829 1 23 1 3.2727 bmse000829 1 24 1 3.2591 bmse000829 1 25 1 3.2456 bmse000829 1 26 1 3.2321 bmse000829 1 27 1 1.3142 bmse000829 1 28 1 1.3008 bmse000829 1 29 1 1.2932 bmse000829 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 bmse000829 _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 bmse000829 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 bmse000829 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000829 2 2 bmse000829 2 3 bmse000829 2 4 bmse000829 2 5 bmse000829 2 6 bmse000829 2 7 bmse000829 2 8 bmse000829 2 9 bmse000829 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 87.83 bmse000829 2 2 1 81.52 bmse000829 2 3 1 76.7 bmse000829 2 4 1 72.49 bmse000829 2 5 1 71.51 bmse000829 2 6 1 63.74 bmse000829 2 7 1 38.06 bmse000829 2 8 1 25.87 bmse000829 2 9 1 25.78 bmse000829 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 87.83 1 1 1 1 C9 bmse000829 2 2 1 81.52 1 1 1 1 C5 bmse000829 2 3 1 76.7 1 1 1 1 C7 bmse000829 2 4 1 72.49 1 1 1 1 C8 bmse000829 2 5 1 71.51 1 1 1 1 C6 bmse000829 2 6 1 63.74 1 1 1 1 C3 bmse000829 2 7 1 38.06 1 1 1 1 C4 bmse000829 2 8 1 25.87 1 1 1 1 C1 bmse000829 2 8 1 25.87 1 1 1 1 C2 bmse000829 2 9 1 25.78 1 1 1 1 C1 bmse000829 2 9 1 25.78 1 1 1 1 C2 bmse000829 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000829 2 2 bmse000829 2 3 bmse000829 2 4 bmse000829 2 5 bmse000829 2 6 bmse000829 2 7 bmse000829 2 8 bmse000829 2 9 bmse000829 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 12.52 Height bmse000829 2 2 12.60 Height bmse000829 2 3 14.34 Height bmse000829 2 4 12.63 Height bmse000829 2 5 13.45 Height bmse000829 2 6 11.60 Height bmse000829 2 7 12.94 Height bmse000829 2 8 14.00 Height bmse000829 2 9 15.00 Height bmse000829 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 87.8300 bmse000829 2 2 1 81.5189 bmse000829 2 3 1 76.7025 bmse000829 2 4 1 72.4927 bmse000829 2 5 1 71.5077 bmse000829 2 6 1 63.7430 bmse000829 2 7 1 38.0623 bmse000829 2 8 1 25.8667 bmse000829 2 9 1 25.7836 bmse000829 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 bmse000829 _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 bmse000829 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 bmse000829 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000829 3 2 bmse000829 3 3 bmse000829 3 4 bmse000829 3 5 bmse000829 3 6 bmse000829 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 87.83 bmse000829 3 2 1 81.52 bmse000829 3 3 1 76.7 bmse000829 3 4 1 72.49 bmse000829 3 5 1 71.51 bmse000829 3 6 1 38.06 bmse000829 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 87.83 1 1 1 1 C9 bmse000829 3 2 1 81.52 1 1 1 1 C5 bmse000829 3 3 1 76.7 1 1 1 1 C7 bmse000829 3 4 1 72.49 1 1 1 1 C8 bmse000829 3 5 1 71.51 1 1 1 1 C6 bmse000829 3 6 1 38.06 1 1 1 1 C4 bmse000829 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 bmse000829 _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 bmse000829 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 bmse000829 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000829 4 2 bmse000829 4 3 bmse000829 4 4 bmse000829 4 5 bmse000829 4 6 bmse000829 4 7 bmse000829 4 8 bmse000829 4 9 bmse000829 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 87.82 bmse000829 4 2 1 81.51 bmse000829 4 3 1 76.69 bmse000829 4 4 1 72.48 bmse000829 4 5 1 71.5 bmse000829 4 6 1 63.73 bmse000829 4 7 1 38.05 bmse000829 4 8 1 25.86 bmse000829 4 9 1 25.77 bmse000829 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 87.82 1 1 1 1 C9 bmse000829 4 2 1 81.51 1 1 1 1 C5 bmse000829 4 3 1 76.69 1 1 1 1 C7 bmse000829 4 4 1 72.48 1 1 1 1 C8 bmse000829 4 5 1 71.5 1 1 1 1 C6 bmse000829 4 6 1 63.73 1 1 1 1 C3 bmse000829 4 7 1 38.05 1 1 1 1 C4 bmse000829 4 8 1 25.86 1 1 1 1 C1 bmse000829 4 8 1 25.86 1 1 1 1 C2 bmse000829 4 9 1 25.77 1 1 1 1 C1 bmse000829 4 9 1 25.77 1 1 1 1 C2 bmse000829 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 bmse000829 _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 bmse000829 5 2 C 13 'Full C' 18854.049891114 bmse000829 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 bmse000829 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000829 5 2 bmse000829 5 3 bmse000829 5 4 bmse000829 5 5 bmse000829 5 6 bmse000829 5 7 bmse000829 5 8 bmse000829 5 9 bmse000829 5 10 bmse000829 5 11 bmse000829 5 12 bmse000829 5 13 bmse000829 5 14 bmse000829 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 4.54 1JCH bmse000829 5 1 2 87.75 1JCH bmse000829 5 2 1 3.71 1JCH bmse000829 5 2 2 81.48 1JCH bmse000829 5 3 1 3.64 1JCH bmse000829 5 3 2 76.65 1JCH bmse000829 5 4 1 3.51 1JCH bmse000829 5 4 2 72.44 1JCH bmse000829 5 5 1 3.97 1JCH bmse000829 5 5 2 71.48 1JCH bmse000829 5 6 1 3.71 1JCH bmse000829 5 6 2 63.72 1JCH bmse000829 5 7 1 3.25 1JCH bmse000829 5 7 2 38.02 1JCH bmse000829 5 8 1 1.29 1JCH bmse000829 5 8 2 25.77 1JCH bmse000829 5 9 1 3.51 LR bmse000829 5 9 2 76.66 LR bmse000829 5 10 1 3.64 LR bmse000829 5 10 2 72.43 LR bmse000829 5 11 1 4.55 LR bmse000829 5 11 2 72.43 LR bmse000829 5 12 1 1.29 LR bmse000829 5 12 2 37.98 LR bmse000829 5 13 1 3.25 LR bmse000829 5 13 2 25.82 LR bmse000829 5 14 1 3.97 LR bmse000829 5 14 2 76.58 LR bmse000829 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 4.54 1 1 1 1 H29 bmse000829 5 1 2 87.75 1 1 1 1 C9 bmse000829 5 2 1 3.71 1 1 1 1 H25 bmse000829 5 2 2 81.48 1 1 1 1 C5 bmse000829 5 3 1 3.64 1 1 1 1 H27 bmse000829 5 3 2 76.65 1 1 1 1 C7 bmse000829 5 4 1 3.51 1 1 1 1 H28 bmse000829 5 4 2 72.44 1 1 1 1 C8 bmse000829 5 5 1 3.97 1 1 1 1 H26 bmse000829 5 5 2 71.48 1 1 1 1 C6 bmse000829 5 6 1 3.71 1 1 1 1 H22 bmse000829 5 6 1 3.71 1 1 1 1 H23 bmse000829 5 6 2 63.72 1 1 1 1 C3 bmse000829 5 7 1 3.25 1 1 1 1 H24 bmse000829 5 7 2 38.02 1 1 1 1 C4 bmse000829 5 8 1 1.29 1 1 1 1 H19 bmse000829 5 8 1 1.29 1 1 1 1 H17 bmse000829 5 8 1 1.29 1 1 1 1 H16 bmse000829 5 8 1 1.29 1 1 1 1 H18 bmse000829 5 8 1 1.29 1 1 1 1 H21 bmse000829 5 8 1 1.29 1 1 1 1 H20 bmse000829 5 8 2 25.77 1 1 1 1 C1 bmse000829 5 8 2 25.77 1 1 1 1 C2 bmse000829 5 9 1 3.51 1 1 1 1 H28 bmse000829 5 9 2 76.66 1 1 1 1 C7 bmse000829 5 10 1 3.64 1 1 1 1 H27 bmse000829 5 10 2 72.43 1 1 1 1 C8 bmse000829 5 11 1 4.55 1 1 1 1 H29 bmse000829 5 11 2 72.43 1 1 1 1 C8 bmse000829 5 12 1 1.29 1 1 1 1 H19 bmse000829 5 12 1 1.29 1 1 1 1 H17 bmse000829 5 12 1 1.29 1 1 1 1 H16 bmse000829 5 12 1 1.29 1 1 1 1 H18 bmse000829 5 12 1 1.29 1 1 1 1 H21 bmse000829 5 12 1 1.29 1 1 1 1 H20 bmse000829 5 12 2 37.98 1 1 1 1 C4 bmse000829 5 13 1 3.25 1 1 1 1 H24 bmse000829 5 13 2 25.82 1 1 1 1 C1 bmse000829 5 13 2 25.82 1 1 1 1 C2 bmse000829 5 14 1 3.97 1 1 1 1 H26 bmse000829 5 14 2 76.58 1 1 1 1 C7 bmse000829 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000829 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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 bmse000829 6 2 C 13 'Full C' 29664.5950108848 bmse000829 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000829 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000829 6 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 4.54 LR bmse000829 6 1 2 38.07 LR bmse000829 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.54 1 1 1 1 H29 bmse000829 6 1 2 38.07 1 1 1 1 C4 bmse000829 6 stop_ save_