data_bmse000105 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000105 _Entry.Title nicotine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000105 _Entry.BMRB_internal_directory_name nicotine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000105 2 Ian Lewis ? bmse000105 3 Francisca Jofre ? bmse000105 4 Mark Anderson E. bmse000105 5 John Markley L. bmse000105 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 bmse000105 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000105 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000105 '1H chemical shifts' 14 bmse000105 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000105 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000105 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000105 4 . . 2007-10-24 2006-02-23 update Author 'Transitions and assignments provided by Francisca Jofre' bmse000105 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000105 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000105 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000105 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000105 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000105 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000105 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000105 12 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000105 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000105 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000105 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000105 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000105 17 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from (+/-) nicotine for database consistency' bmse000105 18 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000105 19 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164941 to database loop' bmse000105 20 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000105 21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000105 22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000105 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000105 _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. bmse000105 1 2 T. Barrett T. ? bmse000105 1 3 D. Benson D. A. bmse000105 1 4 S. Bryant S. H. bmse000105 1 5 K. Canese K. ? bmse000105 1 6 V. Chetvenin V. ? bmse000105 1 7 D. Church D. M. bmse000105 1 8 M. DiCuccio M. ? bmse000105 1 9 R. Edgar R. ? bmse000105 1 10 S. Federhen S. ? bmse000105 1 11 L. Geer L. Y. bmse000105 1 12 W. Helmberg W. ? bmse000105 1 13 Y. Kapustin Y. ? bmse000105 1 14 D. Kenton D. L. bmse000105 1 15 O. Khovayko O. ? bmse000105 1 16 D. Lipman D. J. bmse000105 1 17 T. Madden T. L. bmse000105 1 18 D. Maglott D. R. bmse000105 1 19 J. Ostell J. ? bmse000105 1 20 K. Pruitt K. D. bmse000105 1 21 G. Schuler G. D. bmse000105 1 22 L. Schriml L. M. bmse000105 1 23 E. Sequeira E. ? bmse000105 1 24 S. Sherry S. T. bmse000105 1 25 K. Sirotkin K. ? bmse000105 1 26 A. Souvorov A. ? bmse000105 1 27 G. Starchenko G. ? bmse000105 1 28 T. Suzek T. O. bmse000105 1 29 R. Tatusov R. ? bmse000105 1 30 T. Tatusova T. A. bmse000105 1 31 L. Bagner L. ? bmse000105 1 32 E. Yaschenko E. ? bmse000105 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000105 _Assembly.ID 1 _Assembly.Name '(+/-) Nicotine' _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 nicotine 1 $nicotine yes native no no bmse000105 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_nicotine _Entity.Sf_category entity _Entity.Sf_framecode nicotine _Entity.Entry_ID bmse000105 _Entity.ID 1 _Entity.Name '(+/-) nicotine' _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 bmse000105 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 bmse000105 _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 $nicotine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000105 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 bmse000105 _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 $nicotine 'chemical synthesis' bmse000105 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 bmse000105 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '(+/-) Nicotine' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N2' _Chem_comp.Formula_weight 162.2315600000 _Chem_comp.Formula_mono_iso_wt_nat 162.11569846 _Chem_comp.Formula_mono_iso_wt_13C 172.149246838 _Chem_comp.Formula_mono_iso_wt_15N 164.109768246 _Chem_comp.Formula_mono_iso_wt_13C_15N 174.1433166242 _Chem_comp.Image_file_name bmse000105.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000105.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)-3-(1-methylpyrrolidin-2-yl)pyridine synonym bmse000105 1 Nicotine synonym bmse000105 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/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 ; INCHI na na bmse000105 1 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHI ALATIS 3.003 bmse000105 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 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC bmse000105 1 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC_TRADITIONAL bmse000105 1 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC_CAS bmse000105 1 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC_OPENEYE bmse000105 1 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine IUPAC_SYSTEMATIC bmse000105 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CN1CCC[14C@H]1C2=CN=CC=C2 bmse000105 1 canonical CN1CCCC1C2=CN=CC=C2 bmse000105 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 C1 C 2.0000 1.0093 1 bmse000105 1 C2 C 4.6261 -1.7694 2 bmse000105 1 C4 C 4.6261 -0.7694 3 bmse000105 1 C6 C 3.7601 -2.2694 4 bmse000105 1 C8 C 2.8940 -0.7694 5 bmse000105 1 C3 C 4.2601 2.2694 6 bmse000105 1 C5 C 4.5691 1.3184 7 bmse000105 1 C7 C 3.2601 2.2694 8 bmse000105 1 C9 C 3.7601 -0.2694 9 bmse000105 1 C10 C 3.7601 0.7306 10 bmse000105 1 N11 N 2.8940 -1.7694 11 bmse000105 1 N12 N 2.9511 1.3184 12 bmse000105 1 H13 H 1.8084 1.5990 13 bmse000105 1 H14 H 1.4103 0.8178 14 bmse000105 1 H15 H 2.1916 0.4197 15 bmse000105 1 H16 H 5.1630 -2.0794 16 bmse000105 1 H19 H 5.1630 -0.4594 17 bmse000105 1 H22 H 3.7601 -2.8894 18 bmse000105 1 H25 H 2.3571 -0.4594 19 bmse000105 1 H17 H 4.8665 2.3983 20 bmse000105 1 H18 H 4.1953 2.8860 21 bmse000105 1 H20 H 4.8791 0.7814 22 bmse000105 1 H21 H 5.1355 1.5705 23 bmse000105 1 H23 H 3.3249 2.8860 24 bmse000105 1 H24 H 2.6536 2.3983 25 bmse000105 1 H26 H 4.3125 0.4491 26 bmse000105 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000105 1 C2 C2 BMRB bmse000105 1 C4 C3 BMRB bmse000105 1 C6 C4 BMRB bmse000105 1 C8 C5 BMRB bmse000105 1 C3 C6 BMRB bmse000105 1 C5 C7 BMRB bmse000105 1 C7 C8 BMRB bmse000105 1 C9 C9 BMRB bmse000105 1 C10 C10 BMRB bmse000105 1 N11 N11 BMRB bmse000105 1 N12 N12 BMRB bmse000105 1 H13 H13 BMRB bmse000105 1 H14 H14 BMRB bmse000105 1 H15 H15 BMRB bmse000105 1 H16 H16 BMRB bmse000105 1 H19 H17 BMRB bmse000105 1 H22 H18 BMRB bmse000105 1 H25 H19 BMRB bmse000105 1 H17 H20 BMRB bmse000105 1 H18 H21 BMRB bmse000105 1 H20 H22 BMRB bmse000105 1 H21 H23 BMRB bmse000105 1 H23 H24 BMRB bmse000105 1 H24 H25 BMRB bmse000105 1 H26 H26 BMRB bmse000105 1 C1 C1 ALATIS bmse000105 1 C2 C2 ALATIS bmse000105 1 C4 C4 ALATIS bmse000105 1 C6 C6 ALATIS bmse000105 1 C8 C8 ALATIS bmse000105 1 C3 C3 ALATIS bmse000105 1 C5 C5 ALATIS bmse000105 1 C7 C7 ALATIS bmse000105 1 C9 C9 ALATIS bmse000105 1 C10 C10 ALATIS bmse000105 1 N11 N11 ALATIS bmse000105 1 N12 N12 ALATIS bmse000105 1 H13 H13 ALATIS bmse000105 1 H14 H14 ALATIS bmse000105 1 H15 H15 ALATIS bmse000105 1 H16 H16 ALATIS bmse000105 1 H19 H19 ALATIS bmse000105 1 H22 H22 ALATIS bmse000105 1 H25 H25 ALATIS bmse000105 1 H17 H17 ALATIS bmse000105 1 H18 H18 ALATIS bmse000105 1 H20 H20 ALATIS bmse000105 1 H21 H21 ALATIS bmse000105 1 H23 H23 ALATIS bmse000105 1 H24 H24 ALATIS bmse000105 1 H26 H26 ALATIS bmse000105 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 C1 N12 bmse000105 1 2 covalent SING C1 H13 bmse000105 1 3 covalent SING C1 H14 bmse000105 1 4 covalent SING C1 H15 bmse000105 1 5 covalent DOUB C2 C4 bmse000105 1 6 covalent SING C2 C6 bmse000105 1 7 covalent SING C2 H16 bmse000105 1 8 covalent SING C4 C9 bmse000105 1 9 covalent SING C4 H19 bmse000105 1 10 covalent DOUB C6 N11 bmse000105 1 11 covalent SING C6 H22 bmse000105 1 12 covalent DOUB C8 C9 bmse000105 1 13 covalent SING C8 N11 bmse000105 1 14 covalent SING C8 H25 bmse000105 1 15 covalent SING C3 C5 bmse000105 1 16 covalent SING C3 C7 bmse000105 1 17 covalent SING C3 H17 bmse000105 1 18 covalent SING C3 H18 bmse000105 1 19 covalent SING C5 C10 bmse000105 1 20 covalent SING C5 H20 bmse000105 1 21 covalent SING C5 H21 bmse000105 1 22 covalent SING C7 N12 bmse000105 1 23 covalent SING C7 H23 bmse000105 1 24 covalent SING C7 H24 bmse000105 1 25 covalent SING C10 C9 bmse000105 1 26 covalent SING C10 N12 bmse000105 1 27 covalent SING C10 H26 bmse000105 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 85164941 sid '(+/-) Nicotine' 'matching entry' bmse000105 1 no PubChem 752807 sid '(+/-) Nicotine' 'matching entry' bmse000105 1 no PubChem 175605 cid '(+/-) Nicotine' 'matching entry' bmse000105 1 no PubChem 4007 sid '(+/-) Nicotine' 'matching entry' bmse000105 1 no KEGG C00745 'compound ID' '(+/-) Nicotine' 'matching entry' bmse000105 1 no 'CAS Registry' 94292-33-8 'registry number' '(+/-) Nicotine' 'matching entry' bmse000105 1 no CHEBI 17688 ? '(+/-) Nicotine' 'matching entry' bmse000105 1 no PDB NCT 'Chemical Component' '(+/-) Nicotine' 'matching entry' bmse000105 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 bmse000105 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000105 _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 Nicotine 'natural abundance' 1 $nicotine Solute 100 mM sigma '(+/-) nicotine' n0267 bmse000105 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000105 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000105 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000105 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000105 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 bmse000105 _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 bmse000105 1 temperature 298 K bmse000105 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000105 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000105 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000105 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000105 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000105 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000105 2 Processing bmse000105 2 'Data analysis' bmse000105 2 'Peak picking' bmse000105 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000105 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000105 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000105 3 'Peak picking' bmse000105 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000105 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000105 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000105 4 'Peak picking' bmse000105 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000105 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000105 _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_400 bmse000105 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000105 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000105 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000105 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000105 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000105 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' bmse000105 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000105 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000105 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000105 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000105 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000105 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000105 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000105 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000105 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000105 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000105 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000105 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000105 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000105 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000105 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000105 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000105 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 bmse000105 _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 bmse000105 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000105 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 bmse000105 _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 bmse000105 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000105 1 3 '1D 13C' 1 $sample_1 bmse000105 1 4 '1D DEPT90' 1 $sample_1 bmse000105 1 5 '1D DEPT135' 1 $sample_1 bmse000105 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000105 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 bmse000105 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 40.915 1 C1 bmse000105 1 2 1 1 1 C2 C 13 127.616 1 C2 bmse000105 1 3 1 1 1 C4 C 13 139.977 1 C3 bmse000105 1 4 1 1 1 C6 C 13 152.955 1 C4 bmse000105 1 5 1 1 1 C8 C 13 151.814 1 C5 bmse000105 1 6 1 1 1 C3 C 13 33.077 4 C6 bmse000105 1 7 1 1 1 C5 C 13 24.219 4 C7 bmse000105 1 8 1 1 1 C7 C 13 58.779 1 C8 bmse000105 1 9 1 1 1 C9 C 13 132.286 1 C9 bmse000105 1 10 1 1 1 C10 C 13 72.388 1 C10 bmse000105 1 11 1 1 1 H13 H 1 2.744 1 H13 bmse000105 1 12 1 1 1 H14 H 1 2.744 1 H14 bmse000105 1 13 1 1 1 H15 H 1 2.744 1 H15 bmse000105 1 14 1 1 1 H16 H 1 7.596 1 H16 bmse000105 1 15 1 1 1 H19 H 1 8.049 1 H17 bmse000105 1 16 1 1 1 H22 H 1 8.634 1 H18 bmse000105 1 17 1 1 1 H25 H 1 8.661 1 H19 bmse000105 1 18 1 1 1 H17 H 1 2.585 4 H20 bmse000105 1 19 1 1 1 H18 H 1 2.335 4 H21 bmse000105 1 20 1 1 1 H20 H 1 2.585 4 H22 bmse000105 1 21 1 1 1 H21 H 1 2.335 4 H23 bmse000105 1 22 1 1 1 H23 H 1 3.802 2 H24 bmse000105 1 23 1 1 1 H24 H 1 3.311 2 H25 bmse000105 1 24 1 1 1 H26 H 1 4.417 1 H26 bmse000105 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 18 bmse000105 1 1 19 bmse000105 1 1 20 bmse000105 1 1 21 bmse000105 1 2 6 bmse000105 1 2 7 bmse000105 1 3 22 bmse000105 1 3 23 bmse000105 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 bmse000105 _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' 4807.69230769231 bmse000105 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_2 bmse000105 1 2 $software_4 bmse000105 1 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? bmse000105 1 2 ? bmse000105 1 3 ? bmse000105 1 4 ? bmse000105 1 5 ? bmse000105 1 6 quintet bmse000105 1 7 ? bmse000105 1 8 ? bmse000105 1 9 ? bmse000105 1 10 ? bmse000105 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 volume bmse000105 1 2 1 volume bmse000105 1 3 1 volume bmse000105 1 4 1 volume bmse000105 1 5 1 volume bmse000105 1 6 1 volume bmse000105 1 7 1 volume bmse000105 1 8 3 volume bmse000105 1 9 1 volume bmse000105 1 10 3 volume bmse000105 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 8.661 s bmse000105 1 2 1 8.634 d bmse000105 1 3 1 8.049 d bmse000105 1 4 1 7.596 t bmse000105 1 5 1 4.417 t bmse000105 1 6 1 3.802 ? bmse000105 1 7 1 3.311 q bmse000105 1 8 1 2.744 s bmse000105 1 9 1 2.585 m bmse000105 1 10 1 2.335 m bmse000105 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 8.661 1 1 1 H25 bmse000105 1 2 1 8.634 1 1 1 H22 bmse000105 1 3 1 8.049 1 1 1 H19 bmse000105 1 4 1 7.596 1 1 1 H16 bmse000105 1 5 1 4.417 1 1 1 H26 bmse000105 1 6 1 3.802 1 1 1 H23 bmse000105 1 6 1 3.802 1 1 1 H24 bmse000105 1 7 1 3.311 1 1 1 H23 bmse000105 1 7 1 3.311 1 1 1 H24 bmse000105 1 8 1 2.744 1 1 1 H13 bmse000105 1 8 1 2.744 1 1 1 H14 bmse000105 1 8 1 2.744 1 1 1 H15 bmse000105 1 9 1 2.585 1 1 1 H17 bmse000105 1 9 1 2.585 1 1 1 H18 bmse000105 1 9 1 2.585 1 1 1 H20 bmse000105 1 9 1 2.585 1 1 1 H21 bmse000105 1 10 1 2.335 1 1 1 H17 bmse000105 1 10 1 2.335 1 1 1 H18 bmse000105 1 10 1 2.335 1 1 1 H20 bmse000105 1 10 1 2.335 1 1 1 H21 bmse000105 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000105 1 2 bmse000105 1 3 bmse000105 1 4 bmse000105 1 5 bmse000105 1 6 bmse000105 1 7 bmse000105 1 8 bmse000105 1 9 bmse000105 1 10 bmse000105 1 11 bmse000105 1 12 bmse000105 1 13 bmse000105 1 14 bmse000105 1 15 bmse000105 1 16 bmse000105 1 17 bmse000105 1 18 bmse000105 1 19 bmse000105 1 20 bmse000105 1 21 bmse000105 1 22 bmse000105 1 23 bmse000105 1 24 bmse000105 1 25 bmse000105 1 26 bmse000105 1 27 bmse000105 1 28 bmse000105 1 29 bmse000105 1 30 bmse000105 1 31 bmse000105 1 32 bmse000105 1 33 bmse000105 1 34 bmse000105 1 35 bmse000105 1 36 bmse000105 1 37 bmse000105 1 38 bmse000105 1 39 bmse000105 1 40 bmse000105 1 41 bmse000105 1 42 bmse000105 1 43 bmse000105 1 44 bmse000105 1 45 bmse000105 1 46 bmse000105 1 47 bmse000105 1 48 bmse000105 1 49 bmse000105 1 50 bmse000105 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 1.254 Height bmse000105 1 2 1.309 Height bmse000105 1 3 0.905 Height bmse000105 1 4 0.910 Height bmse000105 1 5 0.951 Height bmse000105 1 6 0.895 Height bmse000105 1 7 0.653 Height bmse000105 1 8 0.724 Height bmse000105 1 9 0.606 Height bmse000105 1 10 0.648 Height bmse000105 1 11 0.635 Height bmse000105 1 12 0.574 Height bmse000105 1 13 0.414 Height bmse000105 1 14 0.599 Height bmse000105 1 15 0.553 Height bmse000105 1 16 0.474 Height bmse000105 1 17 0.239 Height bmse000105 1 18 0.349 Height bmse000105 1 19 0.436 Height bmse000105 1 20 0.366 Height bmse000105 1 21 0.248 Height bmse000105 1 22 0.279 Height bmse000105 1 23 0.531 Height bmse000105 1 24 0.340 Height bmse000105 1 25 0.354 Height bmse000105 1 26 0.489 Height bmse000105 1 27 0.232 Height bmse000105 1 28 6.945 Height bmse000105 1 29 0.249 Height bmse000105 1 30 0.386 Height bmse000105 1 31 0.199 Height bmse000105 1 32 0.493 Height bmse000105 1 33 0.364 Height bmse000105 1 34 0.153 Height bmse000105 1 35 0.203 Height bmse000105 1 36 0.294 Height bmse000105 1 37 0.127 Height bmse000105 1 38 0.404 Height bmse000105 1 39 0.314 Height bmse000105 1 40 0.197 Height bmse000105 1 41 0.343 Height bmse000105 1 42 0.358 Height bmse000105 1 43 0.242 Height bmse000105 1 44 0.468 Height bmse000105 1 45 0.613 Height bmse000105 1 46 0.773 Height bmse000105 1 47 0.533 Height bmse000105 1 48 0.460 Height bmse000105 1 49 0.229 Height bmse000105 1 50 0.135 Height bmse000105 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 8.664 bmse000105 1 2 1 8.660 bmse000105 1 3 1 8.642 bmse000105 1 4 1 8.639 bmse000105 1 5 1 8.629 bmse000105 1 6 1 8.627 bmse000105 1 7 1 8.059 bmse000105 1 8 1 8.038 bmse000105 1 9 1 7.612 bmse000105 1 10 1 7.600 bmse000105 1 11 1 7.592 bmse000105 1 12 1 7.580 bmse000105 1 13 1 4.439 bmse000105 1 14 1 4.419 bmse000105 1 15 1 4.415 bmse000105 1 16 1 4.393 bmse000105 1 17 1 3.833 bmse000105 1 18 1 3.817 bmse000105 1 19 1 3.803 bmse000105 1 20 1 3.786 bmse000105 1 21 1 3.772 bmse000105 1 22 1 3.347 bmse000105 1 23 1 3.325 bmse000105 1 24 1 3.317 bmse000105 1 25 1 3.304 bmse000105 1 26 1 3.297 bmse000105 1 27 1 3.275 bmse000105 1 28 1 2.744 bmse000105 1 29 1 2.617 bmse000105 1 30 1 2.605 bmse000105 1 31 1 2.597 bmse000105 1 32 1 2.585 bmse000105 1 33 1 2.571 bmse000105 1 34 1 2.554 bmse000105 1 35 1 2.407 bmse000105 1 36 1 2.400 bmse000105 1 37 1 2.392 bmse000105 1 38 1 2.382 bmse000105 1 39 1 2.375 bmse000105 1 40 1 2.366 bmse000105 1 41 1 2.356 bmse000105 1 42 1 2.351 bmse000105 1 43 1 2.338 bmse000105 1 44 1 2.324 bmse000105 1 45 1 2.312 bmse000105 1 46 1 2.293 bmse000105 1 47 1 2.279 bmse000105 1 48 1 2.274 bmse000105 1 49 1 2.260 bmse000105 1 50 1 2.248 bmse000105 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 bmse000105 _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' 22123.8938053097 bmse000105 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_2 bmse000105 2 2 $software_4 bmse000105 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000105 2 2 bmse000105 2 3 bmse000105 2 4 bmse000105 2 5 bmse000105 2 6 bmse000105 2 7 bmse000105 2 8 bmse000105 2 9 bmse000105 2 10 bmse000105 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 1 152.955 s bmse000105 2 2 1 151.814 ? bmse000105 2 3 1 139.977 ? bmse000105 2 4 1 132.286 ? bmse000105 2 5 1 127.616 ? bmse000105 2 6 1 72.388 ? bmse000105 2 7 1 58.779 ? bmse000105 2 8 1 40.915 ? bmse000105 2 9 1 33.077 ? bmse000105 2 10 1 24.219 ? bmse000105 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 1 152.955 1 1 1 C6 bmse000105 2 2 1 151.814 1 1 1 C8 bmse000105 2 3 1 139.977 1 1 1 C4 bmse000105 2 4 1 132.286 1 1 1 C9 bmse000105 2 5 1 127.616 1 1 1 C2 bmse000105 2 6 1 72.388 1 1 1 C10 bmse000105 2 7 1 58.779 1 1 1 C7 bmse000105 2 8 1 40.915 1 1 1 C1 bmse000105 2 9 1 33.077 1 1 1 C3 bmse000105 2 9 1 33.077 1 1 1 C5 bmse000105 2 10 1 24.219 1 1 1 C3 bmse000105 2 10 1 24.219 1 1 1 C5 bmse000105 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000105 2 2 bmse000105 2 3 bmse000105 2 4 bmse000105 2 5 bmse000105 2 6 bmse000105 2 7 bmse000105 2 8 bmse000105 2 9 bmse000105 2 10 bmse000105 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 87.556 Height bmse000105 2 2 91.028 Height bmse000105 2 3 84.697 Height bmse000105 2 4 22.600 Height bmse000105 2 5 96.242 Height bmse000105 2 6 63.034 Height bmse000105 2 7 94.975 Height bmse000105 2 8 98.097 Height bmse000105 2 9 68.677 Height bmse000105 2 10 100.914 Height bmse000105 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 1 152.966 bmse000105 2 2 1 151.818 bmse000105 2 3 1 139.982 bmse000105 2 4 1 132.287 bmse000105 2 5 1 127.617 bmse000105 2 6 1 72.399 bmse000105 2 7 1 58.789 bmse000105 2 8 1 40.923 bmse000105 2 9 1 33.085 bmse000105 2 10 1 24.237 bmse000105 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 bmse000105 _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' 17123.2876712329 bmse000105 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 2 $software_2 bmse000105 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000105 3 2 bmse000105 3 3 bmse000105 3 4 bmse000105 3 5 bmse000105 3 6 bmse000105 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 1 152.957 s bmse000105 3 2 1 151.809 ? bmse000105 3 3 1 139.983 ? bmse000105 3 4 1 127.611 ? bmse000105 3 5 1 72.391 ? bmse000105 3 6 1 40.916 ? bmse000105 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 1 152.957 1 1 1 C6 bmse000105 3 2 1 151.809 1 1 1 C8 bmse000105 3 3 1 139.983 1 1 1 C4 bmse000105 3 4 1 127.611 1 1 1 C2 bmse000105 3 5 1 72.391 1 1 1 C10 bmse000105 3 6 1 40.916 1 1 1 C1 bmse000105 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 bmse000105 _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' 17123.2876712329 bmse000105 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 2 $software_2 bmse000105 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000105 4 2 bmse000105 4 3 bmse000105 4 4 bmse000105 4 5 bmse000105 4 6 bmse000105 4 7 bmse000105 4 8 bmse000105 4 9 bmse000105 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 125.957 positive s bmse000105 4 2 1 151.809 positive ? bmse000105 4 3 1 139.988 positive ? bmse000105 4 4 1 127.616 positive ? bmse000105 4 5 1 72.391 positive ? bmse000105 4 6 1 58.778 negative ? bmse000105 4 7 1 40.916 positive ? bmse000105 4 8 1 33.073 negative ? bmse000105 4 9 1 24.223 negative ? bmse000105 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 1 125.957 1 1 1 C6 bmse000105 4 2 1 151.809 1 1 1 C8 bmse000105 4 3 1 139.988 1 1 1 C4 bmse000105 4 4 1 127.616 1 1 1 C2 bmse000105 4 5 1 72.391 1 1 1 C10 bmse000105 4 6 1 58.778 1 1 1 C7 bmse000105 4 7 1 40.916 1 1 1 C1 bmse000105 4 8 1 33.073 1 1 1 C3 bmse000105 4 8 1 33.073 1 1 1 C5 bmse000105 4 9 1 24.223 1 1 1 C3 bmse000105 4 9 1 24.223 1 1 1 C5 bmse000105 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 bmse000105 _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' 4807.69230769231 bmse000105 5 2 C 13 'Full C' 15163.0022744503 bmse000105 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 bmse000105 5 3 $software_3 bmse000105 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000105 5 2 ? bmse000105 5 3 ? bmse000105 5 4 ? bmse000105 5 5 ? bmse000105 5 6 ? bmse000105 5 7 ? bmse000105 5 8 ? bmse000105 5 9 ? bmse000105 5 10 ? bmse000105 5 11 ? bmse000105 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 8.647 bmse000105 5 1 2 152.821 bmse000105 5 2 1 8.668 bmse000105 5 2 2 151.65 bmse000105 5 3 1 8.052 bmse000105 5 3 2 139.854 bmse000105 5 4 1 7.611 bmse000105 5 4 2 127.494 bmse000105 5 5 1 4.421 bmse000105 5 5 2 72.17 bmse000105 5 6 1 3.316 bmse000105 5 6 2 58.621 bmse000105 5 7 1 3.807 bmse000105 5 7 2 58.621 bmse000105 5 8 1 2.748 bmse000105 5 8 2 40.715 bmse000105 5 9 1 2.593 bmse000105 5 9 2 33.009 bmse000105 5 10 1 2.366 bmse000105 5 10 2 33.004 bmse000105 5 11 1 2.298 bmse000105 5 11 2 24.178 bmse000105 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.647 1 1 1 H22 bmse000105 5 1 2 152.821 1 1 1 C6 bmse000105 5 2 1 8.668 1 1 1 H25 bmse000105 5 2 2 151.65 1 1 1 C8 bmse000105 5 3 1 8.052 1 1 1 H19 bmse000105 5 3 2 139.854 1 1 1 C4 bmse000105 5 4 1 7.611 1 1 1 H16 bmse000105 5 4 2 127.494 1 1 1 C2 bmse000105 5 5 1 4.421 1 1 1 H26 bmse000105 5 5 2 72.17 1 1 1 C10 bmse000105 5 6 1 3.316 1 1 1 H23 bmse000105 5 6 1 3.316 1 1 1 H24 bmse000105 5 6 2 58.621 1 1 1 C7 bmse000105 5 7 1 3.807 1 1 1 H23 bmse000105 5 7 1 3.807 1 1 1 H24 bmse000105 5 7 2 58.621 1 1 1 C7 bmse000105 5 8 1 2.748 1 1 1 H13 bmse000105 5 8 1 2.748 1 1 1 H14 bmse000105 5 8 1 2.748 1 1 1 H15 bmse000105 5 8 2 40.715 1 1 1 C1 bmse000105 5 9 1 2.593 1 1 1 H17 bmse000105 5 9 1 2.593 1 1 1 H18 bmse000105 5 9 1 2.593 1 1 1 H20 bmse000105 5 9 1 2.593 1 1 1 H21 bmse000105 5 9 2 33.009 1 1 1 C3 bmse000105 5 9 2 33.009 1 1 1 C5 bmse000105 5 10 1 2.366 1 1 1 H17 bmse000105 5 10 1 2.366 1 1 1 H18 bmse000105 5 10 1 2.366 1 1 1 H20 bmse000105 5 10 1 2.366 1 1 1 H21 bmse000105 5 10 2 33.004 1 1 1 C3 bmse000105 5 10 2 33.004 1 1 1 C5 bmse000105 5 11 1 2.298 1 1 1 H17 bmse000105 5 11 1 2.298 1 1 1 H18 bmse000105 5 11 1 2.298 1 1 1 H20 bmse000105 5 11 1 2.298 1 1 1 H21 bmse000105 5 11 2 24.178 1 1 1 C3 bmse000105 5 11 2 24.178 1 1 1 C5 bmse000105 5 stop_ save_