data_bmse000086 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000086 _Entry.Title alpha_D_glucose_1_phosphate _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/BMSE000086 _Entry.BMRB_internal_directory_name alpha_D_glucose_1_phosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000086 2 Ian Lewis ? bmse000086 3 Gareth Westler ? bmse000086 4 Mark Anderson E. bmse000086 5 John Markley L. bmse000086 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 bmse000086 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000086 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000086 '1H chemical shifts' 7 bmse000086 stop_ loop_ _Release.Release_number _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' bmse000086 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000086 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000086 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000086 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000086 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000086 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000086 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000086 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000086 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000086 11 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000086 12 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000086 13 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000086 14 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000086 15 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000086 16 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from alpha-d-glucose-1-phosphate for database consistency' bmse000086 17 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000086 18 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164928 to database loop' bmse000086 19 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000086 20 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000086 21 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000086 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000086 _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. bmse000086 1 2 T. Barrett T. ? bmse000086 1 3 D. Benson D. A. bmse000086 1 4 S. Bryant S. H. bmse000086 1 5 K. Canese K. ? bmse000086 1 6 V. Chetvenin V. ? bmse000086 1 7 D. Church D. M. bmse000086 1 8 M. DiCuccio M. ? bmse000086 1 9 R. Edgar R. ? bmse000086 1 10 S. Federhen S. ? bmse000086 1 11 L. Geer L. Y. bmse000086 1 12 W. Helmberg W. ? bmse000086 1 13 Y. Kapustin Y. ? bmse000086 1 14 D. Kenton D. L. bmse000086 1 15 O. Khovayko O. ? bmse000086 1 16 D. Lipman D. J. bmse000086 1 17 T. Madden T. L. bmse000086 1 18 D. Maglott D. R. bmse000086 1 19 J. Ostell J. ? bmse000086 1 20 K. Pruitt K. D. bmse000086 1 21 G. Schuler G. D. bmse000086 1 22 L. Schriml L. M. bmse000086 1 23 E. Sequeira E. ? bmse000086 1 24 S. Sherry S. T. bmse000086 1 25 K. Sirotkin K. ? bmse000086 1 26 A. Souvorov A. ? bmse000086 1 27 G. Starchenko G. ? bmse000086 1 28 T. Suzek T. O. bmse000086 1 29 R. Tatusov R. ? bmse000086 1 30 T. Tatusova T. A. bmse000086 1 31 L. Bagner L. ? bmse000086 1 32 E. Yaschenko E. ? bmse000086 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000086 _Assembly.ID 1 _Assembly.Name alpha-D-Glucose-1-phosphate _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_D_glucose_1_phosphate 1 $alpha_D_glucose_1_phosphate yes native no no bmse000086 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha_D_glucose_1_phosphate _Entity.Sf_category entity _Entity.Sf_framecode alpha_D_glucose_1_phosphate _Entity.Entry_ID bmse000086 _Entity.ID 1 _Entity.Name alpha-d-glucose-1-phosphate _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 bmse000086 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 bmse000086 _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_D_glucose_1_phosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000086 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 bmse000086 _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_D_glucose_1_phosphate 'chemical synthesis' bmse000086 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 bmse000086 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name alpha-D-Glucose-1-phosphate _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 O9 P' _Chem_comp.Formula_weight 260.1357810000 _Chem_comp.Formula_mono_iso_wt_nat 260.029718526 _Chem_comp.Formula_mono_iso_wt_13C 266.049847553 _Chem_comp.Formula_mono_iso_wt_15N 260.029718526 _Chem_comp.Formula_mono_iso_wt_13C_15N 266.049847553 _Chem_comp.Image_file_name bmse000086.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000086.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 Glucose-1-phosphate synonym bmse000086 1 'alpha-D-Glucopyranose, 1-(dihydrogen phosphate)' synonym bmse000086 1 alpha-D-Glucose-1-phosphate synonym bmse000086 1 'Glucose 1-(dihydrogen phosphate)' synonym bmse000086 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/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 ; INCHI na na bmse000086 1 InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 INCHI ALATIS 3.003 bmse000086 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 '[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid' IUPAC bmse000086 1 '[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphosphonic acid' IUPAC_TRADITIONAL bmse000086 1 '[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid' IUPAC_CAS bmse000086 1 '[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid' IUPAC_OPENEYE bmse000086 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O bmse000086 1 canonical C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O bmse000086 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 C6 C 5.1350 -0.0000 1 bmse000086 1 C5 C 5.1350 -1.0000 2 bmse000086 1 C4 C 4.2690 -1.5000 3 bmse000086 1 C3 C 3.4030 -1.0000 4 bmse000086 1 C2 C 3.4030 -0.0000 5 bmse000086 1 C1 C 2.5369 0.5000 6 bmse000086 1 O15 O 6.0010 0.5000 7 bmse000086 1 O10 O 6.0010 -1.5000 8 bmse000086 1 O9 O 4.2690 -2.5000 9 bmse000086 1 O8 O 2.5369 -1.5000 10 bmse000086 1 O14 O 4.2690 0.5000 11 bmse000086 1 O7 O 2.5369 1.5000 12 bmse000086 1 P16 P 6.0010 1.5000 13 bmse000086 1 O11 O 5.0010 1.5000 14 bmse000086 1 O12 O 6.0010 2.5000 15 bmse000086 1 O13 O 7.0010 1.5000 16 bmse000086 1 H23 H 5.6719 -0.3100 17 bmse000086 1 H22 H 5.1350 -1.6200 18 bmse000086 1 H21 H 4.8059 -1.8100 19 bmse000086 1 H20 H 3.4030 -1.6200 20 bmse000086 1 H19 H 3.4030 0.6200 21 bmse000086 1 H17 H 1.9264 0.6077 22 bmse000086 1 H18 H 2.3249 -0.0826 23 bmse000086 1 H27 H 6.0010 -2.1200 24 bmse000086 1 H26 H 3.7321 -2.8100 25 bmse000086 1 H25 H 2.0000 -1.1900 26 bmse000086 1 H24 H 2.0000 1.8100 27 bmse000086 1 H28 H 6.5380 2.8100 28 bmse000086 1 H29 H 7.3110 0.9631 29 bmse000086 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C6 C1 BMRB bmse000086 1 C5 C2 BMRB bmse000086 1 C4 C3 BMRB bmse000086 1 C3 C4 BMRB bmse000086 1 C2 C5 BMRB bmse000086 1 C1 C6 BMRB bmse000086 1 O15 O7 BMRB bmse000086 1 O10 O8 BMRB bmse000086 1 O9 O9 BMRB bmse000086 1 O8 O10 BMRB bmse000086 1 O14 O11 BMRB bmse000086 1 O7 O12 BMRB bmse000086 1 P16 P13 BMRB bmse000086 1 O11 O14 BMRB bmse000086 1 O12 O15 BMRB bmse000086 1 O13 O16 BMRB bmse000086 1 H23 H17 BMRB bmse000086 1 H22 H18 BMRB bmse000086 1 H21 H19 BMRB bmse000086 1 H20 H20 BMRB bmse000086 1 H19 H21 BMRB bmse000086 1 H17 H22 BMRB bmse000086 1 H18 H23 BMRB bmse000086 1 H27 H24 BMRB bmse000086 1 H26 H25 BMRB bmse000086 1 H25 H26 BMRB bmse000086 1 H24 H27 BMRB bmse000086 1 H28 H28 BMRB bmse000086 1 H29 H29 BMRB bmse000086 1 C6 C6 ALATIS bmse000086 1 C5 C5 ALATIS bmse000086 1 C4 C4 ALATIS bmse000086 1 C3 C3 ALATIS bmse000086 1 C2 C2 ALATIS bmse000086 1 C1 C1 ALATIS bmse000086 1 O15 O15 ALATIS bmse000086 1 O10 O10 ALATIS bmse000086 1 O9 O9 ALATIS bmse000086 1 O8 O8 ALATIS bmse000086 1 O14 O14 ALATIS bmse000086 1 O7 O7 ALATIS bmse000086 1 P16 P16 ALATIS bmse000086 1 O11 O11 ALATIS bmse000086 1 O12 O12 ALATIS bmse000086 1 O13 O13 ALATIS bmse000086 1 H23 H23 ALATIS bmse000086 1 H22 H22 ALATIS bmse000086 1 H21 H21 ALATIS bmse000086 1 H20 H20 ALATIS bmse000086 1 H19 H19 ALATIS bmse000086 1 H17 H17 ALATIS bmse000086 1 H18 H18 ALATIS bmse000086 1 H27 H27 ALATIS bmse000086 1 H26 H26 ALATIS bmse000086 1 H25 H25 ALATIS bmse000086 1 H24 H24 ALATIS bmse000086 1 H28 H28 ALATIS bmse000086 1 H29 H29 ALATIS bmse000086 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 C6 C5 bmse000086 1 2 covalent SING C6 O15 bmse000086 1 3 covalent SING C6 O14 bmse000086 1 4 covalent SING C6 H23 bmse000086 1 5 covalent SING C5 C4 bmse000086 1 6 covalent SING C5 O10 bmse000086 1 7 covalent SING C5 H22 bmse000086 1 8 covalent SING C4 C3 bmse000086 1 9 covalent SING C4 O9 bmse000086 1 10 covalent SING C4 H21 bmse000086 1 11 covalent SING C3 C2 bmse000086 1 12 covalent SING C3 O8 bmse000086 1 13 covalent SING C3 H20 bmse000086 1 14 covalent SING C2 C1 bmse000086 1 15 covalent SING C2 O14 bmse000086 1 16 covalent SING C2 H19 bmse000086 1 17 covalent SING C1 O7 bmse000086 1 18 covalent SING C1 H17 bmse000086 1 19 covalent SING C1 H18 bmse000086 1 20 covalent SING O15 P16 bmse000086 1 21 covalent SING O10 H27 bmse000086 1 22 covalent SING O9 H26 bmse000086 1 23 covalent SING O8 H25 bmse000086 1 24 covalent SING O7 H24 bmse000086 1 25 covalent DOUB P16 O11 bmse000086 1 26 covalent SING P16 O12 bmse000086 1 27 covalent SING P16 O13 bmse000086 1 28 covalent SING O12 H28 bmse000086 1 29 covalent SING O13 H29 bmse000086 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 85164928 sid alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no PubChem 207540 sid alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no PubChem 65533 cid alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no PubChem 13622 sid alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no KEGG C11450 'compound ID' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 27133-73-9 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 28875-57-2 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 29698-82-6 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 3616-38-4 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 50319-10-3 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 56401-20-8 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 59-56-3 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 6736-77-2 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 68901-12-2 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 6997-09-7 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no 'CAS Registry' 7279-37-0 'registry number' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no EINECS 200-435-8 ? alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 1 no PDB G1P 'Chemical Component' alpha-D-Glucose-1-phosphate 'matching entry' bmse000086 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 bmse000086 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000086 _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-D-Glucose-1-phosphate 'natural abundance' 1 $alpha_D_glucose_1_phosphate Solute 100 mM Calzyme 'alpha-d-glucose-1-phosphate, disodium salt' '8 1 34' bmse000086 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000086 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000086 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000086 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000086 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 bmse000086 _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 bmse000086 1 temperature 298 K bmse000086 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000086 _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' bmse000086 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000086 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000086 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000086 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000086 2 Processing bmse000086 2 'Data analysis' bmse000086 2 'Peak picking' bmse000086 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000086 _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' bmse000086 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000086 3 'Peak picking' bmse000086 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000086 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000086 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000086 4 'Peak picking' bmse000086 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 bmse000086 _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 bmse000086 _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 bmse000086 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000086 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000086 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000086 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000086 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000086 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000086 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000086 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000086 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000086 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000086 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000086 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000086 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000086 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000086 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000086 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000086 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000086 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000086 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000086 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000086 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000086 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000086 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000086 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 bmse000086 _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 bmse000086 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000086 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 bmse000086 _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 bmse000086 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000086 1 3 '1D 13C' 1 $sample_1 bmse000086 1 4 '1D DEPT90' 1 $sample_1 bmse000086 1 5 '1D DEPT135' 1 $sample_1 bmse000086 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000086 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 bmse000086 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 C6 C 13 96.359 1 C1 bmse000086 1 2 1 1 1 C5 C 13 74.906 1 C2 bmse000086 1 3 1 1 1 C4 C 13 75.839 1 C3 bmse000086 1 4 1 1 1 C3 C 13 72.405 1 C4 bmse000086 1 5 1 1 1 C2 C 13 74.704 1 C5 bmse000086 1 6 1 1 1 C1 C 13 63.397 1 C6 bmse000086 1 7 1 1 1 H23 H 1 5.443 1 H17 bmse000086 1 8 1 1 1 H22 H 1 3.47 1 H18 bmse000086 1 9 1 1 1 H21 H 1 3.776 1 H19 bmse000086 1 10 1 1 1 H20 H 1 3.384 1 H20 bmse000086 1 11 1 1 1 H19 H 1 3.917 1 H21 bmse000086 1 12 1 1 1 H17 H 1 3.802 1 H22 bmse000086 1 13 1 1 1 H18 H 1 3.802 1 H23 bmse000086 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 bmse000086 _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 bmse000086 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 bmse000086 1 2 $software_4 bmse000086 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000086 1 2 bmse000086 1 3 bmse000086 1 4 bmse000086 1 5 bmse000086 1 6 bmse000086 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 5.443 dd bmse000086 1 2 1 3.917 s bmse000086 1 3 1 3.802 dm bmse000086 1 4 1 3.776 t bmse000086 1 5 1 3.47 dm bmse000086 1 6 1 3.384 t bmse000086 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 5.443 1 1 1 H23 bmse000086 1 2 1 3.917 1 1 1 H19 bmse000086 1 3 1 3.802 1 1 1 H17 bmse000086 1 3 1 3.802 1 1 1 H18 bmse000086 1 4 1 3.776 1 1 1 H21 bmse000086 1 5 1 3.47 1 1 1 H22 bmse000086 1 6 1 3.384 1 1 1 H20 bmse000086 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000086 1 2 bmse000086 1 3 bmse000086 1 4 bmse000086 1 5 bmse000086 1 6 bmse000086 1 7 bmse000086 1 8 bmse000086 1 9 bmse000086 1 10 bmse000086 1 11 bmse000086 1 12 bmse000086 1 13 bmse000086 1 14 bmse000086 1 15 bmse000086 1 16 bmse000086 1 17 bmse000086 1 18 bmse000086 1 19 bmse000086 1 20 bmse000086 1 21 bmse000086 1 22 bmse000086 1 23 bmse000086 1 24 bmse000086 1 25 bmse000086 1 26 bmse000086 1 27 bmse000086 1 28 bmse000086 1 29 bmse000086 1 30 bmse000086 1 31 bmse000086 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 0.627 Height bmse000086 1 2 0.669 Height bmse000086 1 3 0.669 Height bmse000086 1 4 0.636 Height bmse000086 1 5 0.358 Height bmse000086 1 6 0.405 Height bmse000086 1 7 0.406 Height bmse000086 1 8 0.365 Height bmse000086 1 9 0.420 Height bmse000086 1 10 0.412 Height bmse000086 1 11 0.454 Height bmse000086 1 12 0.615 Height bmse000086 1 13 0.472 Height bmse000086 1 14 0.904 Height bmse000086 1 15 0.766 Height bmse000086 1 16 0.538 Height bmse000086 1 17 1.180 Height bmse000086 1 18 0.867 Height bmse000086 1 19 0.951 Height bmse000086 1 20 0.785 Height bmse000086 1 21 0.506 Height bmse000086 1 22 0.431 Height bmse000086 1 23 0.470 Height bmse000086 1 24 0.554 Height bmse000086 1 25 0.548 Height bmse000086 1 26 0.424 Height bmse000086 1 27 0.478 Height bmse000086 1 28 0.470 Height bmse000086 1 29 0.674 Height bmse000086 1 30 1.069 Height bmse000086 1 31 0.547 Height bmse000086 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 5.456 bmse000086 1 2 1 5.448 bmse000086 1 3 1 5.437 bmse000086 1 4 1 5.429 bmse000086 1 5 1 3.928 bmse000086 1 6 1 3.920 bmse000086 1 7 1 3.915 bmse000086 1 8 1 3.908 bmse000086 1 9 1 3.902 bmse000086 1 10 1 3.895 bmse000086 1 11 1 3.890 bmse000086 1 12 1 3.879 bmse000086 1 13 1 3.873 bmse000086 1 14 1 3.848 bmse000086 1 15 1 3.842 bmse000086 1 16 1 3.794 bmse000086 1 17 1 3.770 bmse000086 1 18 1 3.753 bmse000086 1 19 1 3.746 bmse000086 1 20 1 3.741 bmse000086 1 21 1 3.723 bmse000086 1 22 1 3.709 bmse000086 1 23 1 3.487 bmse000086 1 24 1 3.483 bmse000086 1 25 1 3.480 bmse000086 1 26 1 3.462 bmse000086 1 27 1 3.459 bmse000086 1 28 1 3.455 bmse000086 1 29 1 3.408 bmse000086 1 30 1 3.384 bmse000086 1 31 1 3.360 bmse000086 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 bmse000086 _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 bmse000086 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 bmse000086 2 2 $software_4 bmse000086 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000086 2 2 bmse000086 2 3 bmse000086 2 4 bmse000086 2 5 bmse000086 2 6 bmse000086 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 96.359 d bmse000086 2 2 1 75.839 s bmse000086 2 3 1 74.906 d bmse000086 2 4 1 74.704 s bmse000086 2 5 1 72.405 s bmse000086 2 6 1 63.397 s bmse000086 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 96.359 1 1 1 C6 bmse000086 2 2 1 75.839 1 1 1 C4 bmse000086 2 3 1 74.906 1 1 1 C5 bmse000086 2 4 1 74.704 1 1 1 C2 bmse000086 2 5 1 72.405 1 1 1 C3 bmse000086 2 6 1 63.397 1 1 1 C1 bmse000086 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000086 2 2 bmse000086 2 3 bmse000086 2 4 bmse000086 2 5 bmse000086 2 6 bmse000086 2 7 bmse000086 2 8 bmse000086 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 47.349 Height bmse000086 2 2 49.908 Height bmse000086 2 3 79.973 Height bmse000086 2 4 48.243 Height bmse000086 2 5 51.195 Height bmse000086 2 6 91.604 Height bmse000086 2 7 90.622 Height bmse000086 2 8 73.152 Height bmse000086 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 96.403 bmse000086 2 2 1 96.348 bmse000086 2 3 1 75.852 bmse000086 2 4 1 74.955 bmse000086 2 5 1 74.888 bmse000086 2 6 1 74.722 bmse000086 2 7 1 72.465 bmse000086 2 8 1 63.416 bmse000086 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 bmse000086 _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' 15151.5151515152 bmse000086 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 bmse000086 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000086 3 2 bmse000086 3 3 bmse000086 3 4 bmse000086 3 5 bmse000086 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 96.362 d bmse000086 3 2 1 75.842 s bmse000086 3 3 1 74.909 d bmse000086 3 4 1 74.707 s bmse000086 3 5 1 72.45 s bmse000086 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 96.362 1 1 1 C6 bmse000086 3 2 1 75.842 1 1 1 C4 bmse000086 3 3 1 74.909 1 1 1 C5 bmse000086 3 4 1 74.707 1 1 1 C2 bmse000086 3 5 1 72.45 1 1 1 C3 bmse000086 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 bmse000086 _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' 15151.5151515152 bmse000086 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 bmse000086 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000086 4 2 bmse000086 4 3 bmse000086 4 4 bmse000086 4 5 bmse000086 4 6 bmse000086 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 96.366 positive d bmse000086 4 2 1 75.842 positive s bmse000086 4 3 1 74.9 positive d bmse000086 4 4 1 74.707 positive s bmse000086 4 5 1 72.45 positive s bmse000086 4 6 1 63.401 negative s bmse000086 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 96.366 1 1 1 C6 bmse000086 4 2 1 75.842 1 1 1 C4 bmse000086 4 3 1 74.9 1 1 1 C5 bmse000086 4 4 1 74.707 1 1 1 C2 bmse000086 4 5 1 72.45 1 1 1 C3 bmse000086 4 6 1 63.401 1 1 1 C1 bmse000086 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 bmse000086 _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 bmse000086 5 2 C 13 'Full C' 3622.20411120167 bmse000086 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 bmse000086 5 3 $software_3 bmse000086 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000086 5 2 ? bmse000086 5 3 ? bmse000086 5 4 ? bmse000086 5 5 ? bmse000086 5 6 ? bmse000086 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 5.448 bmse000086 5 1 2 96.382 bmse000086 5 2 1 3.915 bmse000086 5 2 2 74.709 bmse000086 5 3 1 3.803 bmse000086 5 3 2 63.398 bmse000086 5 4 1 3.775 bmse000086 5 4 2 75.862 bmse000086 5 5 1 3.474 bmse000086 5 5 2 74.928 bmse000086 5 6 1 3.389 bmse000086 5 6 2 72.456 bmse000086 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 5.448 1 1 1 H23 ? bmse000086 5 1 2 96.382 1 1 1 C6 ? bmse000086 5 2 1 3.915 1 1 1 H19 'Long range coupling with peak(s) 6' bmse000086 5 2 2 74.709 1 1 1 C2 ? bmse000086 5 3 1 3.803 1 1 1 H17 ? bmse000086 5 3 1 3.803 1 1 1 H18 ? bmse000086 5 3 2 63.398 1 1 1 C1 ? bmse000086 5 4 1 3.775 1 1 1 H21 'Long range coupling with peak(s) 5, 6' bmse000086 5 4 2 75.862 1 1 1 C4 ? bmse000086 5 5 1 3.474 1 1 1 H22 'Long range coupling with peak(s) 4' bmse000086 5 5 2 74.928 1 1 1 C5 ? bmse000086 5 6 1 3.389 1 1 1 H20 'Long range coupling with peak(s) 2, 4' bmse000086 5 6 2 72.456 1 1 1 C3 ? bmse000086 5 stop_ save_