data_bmse000016 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000016 _Entry.Title D_glucose_6_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/BMSE000016 _Entry.BMRB_internal_directory_name D_glucose_6_phosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000016 2 Ian Lewis ? bmse000016 3 Gareth Westler ? bmse000016 4 Mark Anderson E. bmse000016 5 John Markley L. bmse000016 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 bmse000016 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000016 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 2 bmse000016 '1H chemical shifts' 3 bmse000016 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' bmse000016 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000016 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000016 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000016 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000016 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000016 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000016 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000016 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000016 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000016 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000016 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000016 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000016 14 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000016 15 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000016 16 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000016 17 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000016 18 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000016 19 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164868 to database loop' bmse000016 20 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000016 21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000016 22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000016 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000016 _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. bmse000016 1 2 T. Barrett T. ? bmse000016 1 3 D. Benson D. A. bmse000016 1 4 S. Bryant S. H. bmse000016 1 5 K. Canese K. ? bmse000016 1 6 V. Chetvenin V. ? bmse000016 1 7 D. Church D. M. bmse000016 1 8 M. DiCuccio M. ? bmse000016 1 9 R. Edgar R. ? bmse000016 1 10 S. Federhen S. ? bmse000016 1 11 L. Geer L. Y. bmse000016 1 12 W. Helmberg W. ? bmse000016 1 13 Y. Kapustin Y. ? bmse000016 1 14 D. Kenton D. L. bmse000016 1 15 O. Khovayko O. ? bmse000016 1 16 D. Lipman D. J. bmse000016 1 17 T. Madden T. L. bmse000016 1 18 D. Maglott D. R. bmse000016 1 19 J. Ostell J. ? bmse000016 1 20 K. Pruitt K. D. bmse000016 1 21 G. Schuler G. D. bmse000016 1 22 L. Schriml L. M. bmse000016 1 23 E. Sequeira E. ? bmse000016 1 24 S. Sherry S. T. bmse000016 1 25 K. Sirotkin K. ? bmse000016 1 26 A. Souvorov A. ? bmse000016 1 27 G. Starchenko G. ? bmse000016 1 28 T. Suzek T. O. bmse000016 1 29 R. Tatusov R. ? bmse000016 1 30 T. Tatusova T. A. bmse000016 1 31 L. Bagner L. ? bmse000016 1 32 E. Yaschenko E. ? bmse000016 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000016 _Assembly.ID 1 _Assembly.Name 'D-Glucose 6-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 D_glucose_6_phosphate 1 $D_glucose_6_phosphate yes native no no bmse000016 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_glucose_6_phosphate _Entity.Sf_category entity _Entity.Sf_framecode D_glucose_6_phosphate _Entity.Entry_ID bmse000016 _Entity.ID 1 _Entity.Name 'D-Glucose 6-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 bmse000016 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 bmse000016 _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 $D_glucose_6_phosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000016 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 bmse000016 _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 $D_glucose_6_phosphate 'chemical synthesis' bmse000016 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 bmse000016 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'D-Glucose 6-phosphate' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/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 bmse000016.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000016.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 'beta-D-Glucose 6-phosphate' synonym bmse000016 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/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 ; INCHI na na bmse000016 1 InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 INCHI ALATIS 3.003 bmse000016 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)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonic acid' IUPAC bmse000016 1 '[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000016 1 '[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmse000016 1 '[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmse000016 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)O)O)O)O)OP(=O)(O)O bmse000016 1 canonical C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O bmse000016 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 3.4030 -0.1550 1 bmse000016 1 C5 C 3.4030 -1.1550 2 bmse000016 1 O10 O 2.5369 0.3450 3 bmse000016 1 O15 O 4.2690 0.3450 4 bmse000016 1 C4 C 4.2690 -1.6550 5 bmse000016 1 O9 O 2.5369 -1.6550 6 bmse000016 1 C3 C 5.1350 -1.1550 7 bmse000016 1 O8 O 4.2690 -2.6550 8 bmse000016 1 C2 C 5.1350 -0.1550 9 bmse000016 1 O7 O 6.0010 -1.6550 10 bmse000016 1 C1 C 6.0010 0.3450 11 bmse000016 1 O14 O 6.0010 1.3450 12 bmse000016 1 P16 P 6.8671 1.8450 13 bmse000016 1 O11 O 7.3671 0.9790 14 bmse000016 1 O12 O 7.7331 2.3450 15 bmse000016 1 O13 O 6.3671 2.7110 16 bmse000016 1 H23 H 2.8660 -0.4650 17 bmse000016 1 H22 H 3.4030 -1.7750 18 bmse000016 1 H27 H 2.5369 0.9650 19 bmse000016 1 H21 H 4.8059 -1.9650 20 bmse000016 1 H26 H 2.0000 -1.3450 21 bmse000016 1 H20 H 5.1350 -1.7750 22 bmse000016 1 H25 H 3.7321 -2.9650 23 bmse000016 1 H19 H 5.1350 0.4650 24 bmse000016 1 H24 H 6.5380 -1.3450 25 bmse000016 1 H17 H 6.2131 -0.2376 26 bmse000016 1 H18 H 6.6116 0.4527 27 bmse000016 1 H28 H 7.7331 2.9650 28 bmse000016 1 H29 H 5.7471 2.7110 29 bmse000016 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 bmse000016 1 C5 C2 BMRB bmse000016 1 O10 O3 BMRB bmse000016 1 O15 O4 BMRB bmse000016 1 C4 C5 BMRB bmse000016 1 O9 O6 BMRB bmse000016 1 C3 C7 BMRB bmse000016 1 O8 O8 BMRB bmse000016 1 C2 C9 BMRB bmse000016 1 O7 O10 BMRB bmse000016 1 C1 C11 BMRB bmse000016 1 O14 O12 BMRB bmse000016 1 P16 P13 BMRB bmse000016 1 O11 O14 BMRB bmse000016 1 O12 O15 BMRB bmse000016 1 O13 O16 BMRB bmse000016 1 H23 H17 BMRB bmse000016 1 H22 H18 BMRB bmse000016 1 H27 H19 BMRB bmse000016 1 H21 H20 BMRB bmse000016 1 H26 H21 BMRB bmse000016 1 H20 H22 BMRB bmse000016 1 H25 H23 BMRB bmse000016 1 H19 H24 BMRB bmse000016 1 H24 H25 BMRB bmse000016 1 H17 H26 BMRB bmse000016 1 H18 H27 BMRB bmse000016 1 H28 H28 BMRB bmse000016 1 H29 H29 BMRB bmse000016 1 C6 C6 ALATIS bmse000016 1 C5 C5 ALATIS bmse000016 1 O10 O10 ALATIS bmse000016 1 O15 O15 ALATIS bmse000016 1 C4 C4 ALATIS bmse000016 1 O9 O9 ALATIS bmse000016 1 C3 C3 ALATIS bmse000016 1 O8 O8 ALATIS bmse000016 1 C2 C2 ALATIS bmse000016 1 O7 O7 ALATIS bmse000016 1 C1 C1 ALATIS bmse000016 1 O14 O14 ALATIS bmse000016 1 P16 P16 ALATIS bmse000016 1 O11 O11 ALATIS bmse000016 1 O12 O12 ALATIS bmse000016 1 O13 O13 ALATIS bmse000016 1 H23 H23 ALATIS bmse000016 1 H22 H22 ALATIS bmse000016 1 H27 H27 ALATIS bmse000016 1 H21 H21 ALATIS bmse000016 1 H26 H26 ALATIS bmse000016 1 H20 H20 ALATIS bmse000016 1 H25 H25 ALATIS bmse000016 1 H19 H19 ALATIS bmse000016 1 H24 H24 ALATIS bmse000016 1 H17 H17 ALATIS bmse000016 1 H18 H18 ALATIS bmse000016 1 H28 H28 ALATIS bmse000016 1 H29 H29 ALATIS bmse000016 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 bmse000016 1 2 covalent SING C6 O10 bmse000016 1 3 covalent SING C6 O15 bmse000016 1 4 covalent SING C6 H23 bmse000016 1 5 covalent SING C5 C4 bmse000016 1 6 covalent SING C5 O9 bmse000016 1 7 covalent SING C5 H22 bmse000016 1 8 covalent SING O10 H27 bmse000016 1 9 covalent SING O15 C2 bmse000016 1 10 covalent SING C4 C3 bmse000016 1 11 covalent SING C4 O8 bmse000016 1 12 covalent SING C4 H21 bmse000016 1 13 covalent SING O9 H26 bmse000016 1 14 covalent SING C3 C2 bmse000016 1 15 covalent SING C3 O7 bmse000016 1 16 covalent SING C3 H20 bmse000016 1 17 covalent SING O8 H25 bmse000016 1 18 covalent SING C2 C1 bmse000016 1 19 covalent SING C2 H19 bmse000016 1 20 covalent SING O7 H24 bmse000016 1 21 covalent SING C1 O14 bmse000016 1 22 covalent SING C1 H17 bmse000016 1 23 covalent SING C1 H18 bmse000016 1 24 covalent SING O14 P16 bmse000016 1 25 covalent DOUB P16 O11 bmse000016 1 26 covalent SING P16 O12 bmse000016 1 27 covalent SING P16 O13 bmse000016 1 28 covalent SING O12 H28 bmse000016 1 29 covalent SING O13 H29 bmse000016 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 85164868 sid 'D-Glucose 6-phosphate' 'matching entry' bmse000016 1 no PubChem 4399 sid 'D-Glucose 6-phosphate' 'matching entry' bmse000016 1 no PubChem 439427 cid 'D-Glucose 6-phosphate' 'matching entry' bmse000016 1 no KEGG C01172 'compound ID' 'D-Glucose 6-phosphate' 'matching entry' bmse000016 1 no CHEBI 17719 ? 'D-Glucose 6-phosphate' 'matching entry' bmse000016 1 no PDB BG6 'Chemical Component' 'D-Glucose 6-phosphate' 'matching entry' bmse000016 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 bmse000016 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000016 _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 'beta-D-Glucose 6-phosphate' 'natural abundance' 1 $D_glucose_6_phosphate Solute 100 mM Fluka 'D-Glucose 6-phosphate sodium salt' 49282 bmse000016 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000016 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000016 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000016 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000016 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 bmse000016 _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 bmse000016 1 temperature 298 K bmse000016 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000016 _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' bmse000016 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000016 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000016 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000016 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000016 2 Processing bmse000016 2 'Data analysis' bmse000016 2 'Peak picking' bmse000016 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000016 _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' bmse000016 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000016 3 'Peak picking' bmse000016 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000016 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000016 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000016 4 'Peak picking' bmse000016 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 bmse000016 _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 bmse000016 _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 bmse000016 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000016 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000016 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000016 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000016 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000016 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' bmse000016 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000016 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000016 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000016 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000016 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000016 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000016 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000016 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000016 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000016 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000016 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000016 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000016 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000016 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000016 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000016 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000016 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000016 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 bmse000016 _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 bmse000016 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000016 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 bmse000016 _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 bmse000016 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000016 1 3 '1D 13C' 1 $sample_1 bmse000016 1 4 '1D DEPT90' 1 $sample_1 bmse000016 1 5 '1D DEPT135' 1 $sample_1 bmse000016 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000016 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 bmse000016 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 78.137 6 C9 ? bmse000016 1 2 1 1 1 C1 C 13 65.548 6 C11 ? bmse000016 1 3 1 1 1 H19 H 1 3.514 6 H24 'Only 1 peak known, but others suspected (thus, ambiguous)' bmse000016 1 4 1 1 1 H24 H 1 3.987 6 H25 ? bmse000016 1 5 1 1 1 H17 H 1 3.973 6 H26 ? bmse000016 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 4 bmse000016 1 1 5 bmse000016 1 2 2 bmse000016 1 3 1 bmse000016 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 bmse000016 _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 bmse000016 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 bmse000016 1 2 $software_4 bmse000016 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000016 1 2 bmse000016 1 3 bmse000016 1 4 bmse000016 1 5 bmse000016 1 6 bmse000016 1 7 bmse000016 1 8 bmse000016 1 9 bmse000016 1 10 bmse000016 1 11 bmse000016 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 5.224 s bmse000016 1 2 1 4.64 d bmse000016 1 3 1 3.987 d bmse000016 1 4 1 3.973 dm bmse000016 1 5 1 3.878 d bmse000016 1 6 1 3.718 t bmse000016 1 7 1 3.514 m bmse000016 1 8 1 3.494 m bmse000016 1 9 1 3.565 d bmse000016 1 10 1 3.572 t bmse000016 1 11 1 3.274 t bmse000016 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 4 1 3.973 1 1 1 H17 bmse000016 1 4 1 3.973 1 1 1 H18 bmse000016 1 5 1 3.878 1 1 1 H17 bmse000016 1 5 1 3.878 1 1 1 H18 bmse000016 1 7 1 3.514 1 1 1 H19 bmse000016 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000016 1 2 bmse000016 1 3 bmse000016 1 4 bmse000016 1 5 bmse000016 1 6 bmse000016 1 7 bmse000016 1 8 bmse000016 1 9 bmse000016 1 10 bmse000016 1 11 bmse000016 1 12 bmse000016 1 13 bmse000016 1 14 bmse000016 1 15 bmse000016 1 16 bmse000016 1 17 bmse000016 1 18 bmse000016 1 19 bmse000016 1 20 bmse000016 1 21 bmse000016 1 22 bmse000016 1 23 bmse000016 1 24 bmse000016 1 25 bmse000016 1 26 bmse000016 1 27 bmse000016 1 28 bmse000016 1 29 bmse000016 1 30 bmse000016 1 31 bmse000016 1 32 bmse000016 1 33 bmse000016 1 34 bmse000016 1 35 bmse000016 1 36 bmse000016 1 37 bmse000016 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 1.417 Height bmse000016 1 2 1.440 Height bmse000016 1 3 2.665 Height bmse000016 1 4 2.736 Height bmse000016 1 5 0.234 Height bmse000016 1 6 0.316 Height bmse000016 1 7 0.270 Height bmse000016 1 8 0.600 Height bmse000016 1 9 0.536 Height bmse000016 1 10 0.514 Height bmse000016 1 11 2.286 Height bmse000016 1 12 2.580 Height bmse000016 1 13 2.537 Height bmse000016 1 14 2.358 Height bmse000016 1 15 0.587 Height bmse000016 1 16 0.530 Height bmse000016 1 17 0.579 Height bmse000016 1 18 0.482 Height bmse000016 1 19 0.977 Height bmse000016 1 20 0.565 Height bmse000016 1 21 0.505 Height bmse000016 1 22 1.282 Height bmse000016 1 23 0.976 Height bmse000016 1 24 0.964 Height bmse000016 1 25 0.777 Height bmse000016 1 26 1.380 Height bmse000016 1 27 2.466 Height bmse000016 1 28 1.094 Height bmse000016 1 29 2.961 Height bmse000016 1 30 2.448 Height bmse000016 1 31 1.938 Height bmse000016 1 32 1.109 Height bmse000016 1 33 2.667 Height bmse000016 1 34 1.031 Height bmse000016 1 35 1.280 Height bmse000016 1 36 1.739 Height bmse000016 1 37 0.948 Height bmse000016 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 5.223 bmse000016 1 2 1 5.213 bmse000016 1 3 1 4.646 bmse000016 1 4 1 4.626 bmse000016 1 5 1 4.063 bmse000016 1 6 1 4.053 bmse000016 1 7 1 4.045 bmse000016 1 8 1 4.034 bmse000016 1 9 1 4.024 bmse000016 1 10 1 4.015 bmse000016 1 11 1 3.993 bmse000016 1 12 1 3.987 bmse000016 1 13 1 3.979 bmse000016 1 14 1 3.972 bmse000016 1 15 1 3.928 bmse000016 1 16 1 3.920 bmse000016 1 17 1 3.916 bmse000016 1 18 1 3.898 bmse000016 1 19 1 3.888 bmse000016 1 20 1 3.861 bmse000016 1 21 1 3.736 bmse000016 1 22 1 3.713 bmse000016 1 23 1 3.688 bmse000016 1 24 1 3.595 bmse000016 1 25 1 3.588 bmse000016 1 26 1 3.576 bmse000016 1 27 1 3.566 bmse000016 1 28 1 3.552 bmse000016 1 29 1 3.542 bmse000016 1 30 1 3.512 bmse000016 1 31 1 3.507 bmse000016 1 32 1 3.499 bmse000016 1 33 1 3.490 bmse000016 1 34 1 3.466 bmse000016 1 35 1 3.291 bmse000016 1 36 1 3.269 bmse000016 1 37 1 3.248 bmse000016 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 bmse000016 _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 bmse000016 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 bmse000016 2 2 $software_4 bmse000016 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000016 2 2 bmse000016 2 3 bmse000016 2 4 bmse000016 2 5 bmse000016 2 6 bmse000016 2 7 bmse000016 2 8 bmse000016 2 9 bmse000016 2 10 bmse000016 2 11 bmse000016 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 98.778 s bmse000016 2 2 1 94.926 ? bmse000016 2 3 1 78.137 d bmse000016 2 4 1 77.949 ? bmse000016 2 5 1 76.982 ? bmse000016 2 6 1 75.036 ? bmse000016 2 7 1 74.312 ? bmse000016 2 8 1 73.775 d bmse000016 2 9 1 71.761 ? bmse000016 2 10 1 65.548 d bmse000016 2 11 1 65.454 d bmse000016 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 3 1 78.137 1 1 1 C2 bmse000016 2 8 1 73.775 1 1 1 C2 bmse000016 2 10 1 65.548 1 1 1 C1 bmse000016 2 11 1 65.454 1 1 1 C1 bmse000016 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000016 2 2 bmse000016 2 3 bmse000016 2 4 bmse000016 2 5 bmse000016 2 6 bmse000016 2 7 bmse000016 2 8 bmse000016 2 9 bmse000016 2 10 bmse000016 2 11 bmse000016 2 12 bmse000016 2 13 bmse000016 2 14 bmse000016 2 15 bmse000016 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 70.979 Height bmse000016 2 2 41.031 Height bmse000016 2 3 38.177 Height bmse000016 2 4 38.595 Height bmse000016 2 5 73.313 Height bmse000016 2 6 77.704 Height bmse000016 2 7 41.837 Height bmse000016 2 8 39.156 Height bmse000016 2 9 17.804 Height bmse000016 2 10 23.545 Height bmse000016 2 11 96.365 Height bmse000016 2 12 30.249 Height bmse000016 2 13 29.855 Height bmse000016 2 14 18.610 Height bmse000016 2 15 16.678 Height bmse000016 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 98.793 bmse000016 2 2 1 94.940 bmse000016 2 3 1 78.190 bmse000016 2 4 1 78.120 bmse000016 2 5 1 77.958 bmse000016 2 6 1 76.998 bmse000016 2 7 1 75.044 bmse000016 2 8 1 74.330 bmse000016 2 9 1 73.833 bmse000016 2 10 1 73.763 bmse000016 2 11 1 71.773 bmse000016 2 12 1 65.587 bmse000016 2 13 1 65.542 bmse000016 2 14 1 65.492 bmse000016 2 15 1 65.450 bmse000016 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 bmse000016 _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 bmse000016 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 bmse000016 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000016 3 2 bmse000016 3 3 bmse000016 3 4 bmse000016 3 5 bmse000016 3 6 bmse000016 3 7 bmse000016 3 8 bmse000016 3 9 bmse000016 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 98.782 s bmse000016 3 2 1 98.931 ? bmse000016 3 3 1 78.143 d bmse000016 3 4 1 77.945 ? bmse000016 3 5 1 76.985 ? bmse000016 3 6 1 75.031 ? bmse000016 3 7 1 74.319 ? bmse000016 3 8 1 73.775 d bmse000016 3 9 1 71.764 ? bmse000016 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 3 1 78.143 1 1 1 C2 bmse000016 3 8 1 73.775 1 1 1 C2 bmse000016 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 bmse000016 _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 bmse000016 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 bmse000016 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000016 4 2 bmse000016 4 3 bmse000016 4 4 bmse000016 4 5 bmse000016 4 6 bmse000016 4 7 bmse000016 4 8 bmse000016 4 9 bmse000016 4 10 bmse000016 4 11 bmse000016 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 98.782 positive s bmse000016 4 2 1 94.931 positive ? bmse000016 4 3 1 78.129 positive d bmse000016 4 4 1 77.945 positive ? bmse000016 4 5 1 76.985 positive ? bmse000016 4 6 1 75.036 positive ? bmse000016 4 7 1 74.319 positive ? bmse000016 4 8 1 73.781 positive d bmse000016 4 9 1 71.768 positive ? bmse000016 4 10 1 65.555 negative d bmse000016 4 11 1 65.454 negative d bmse000016 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 3 1 78.129 1 1 1 C2 bmse000016 4 8 1 73.781 1 1 1 C2 bmse000016 4 10 1 65.555 1 1 1 C1 bmse000016 4 11 1 65.454 1 1 1 C1 bmse000016 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 bmse000016 _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 bmse000016 5 2 C 13 'Full C' 4427.31423280608 bmse000016 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 bmse000016 5 3 $software_3 bmse000016 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000016 5 2 ? bmse000016 5 3 ? bmse000016 5 4 ? bmse000016 5 5 ? bmse000016 5 6 ? bmse000016 5 7 ? bmse000016 5 8 ? bmse000016 5 9 ? bmse000016 5 10 ? bmse000016 5 11 ? bmse000016 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 5.222 bmse000016 5 1 2 96.207 bmse000016 5 2 1 4.641 bmse000016 5 2 2 100.442 bmse000016 5 3 1 3.988 bmse000016 5 3 2 63.918 bmse000016 5 4 1 3.975 bmse000016 5 4 2 63.822 bmse000016 5 5 1 3.878 bmse000016 5 5 2 72.975 bmse000016 5 6 1 3.718 bmse000016 5 6 2 74.318 bmse000016 5 7 1 3.572 bmse000016 5 7 2 70.73 bmse000016 5 8 1 3.565 bmse000016 5 8 2 73.534 bmse000016 5 9 1 3.515 bmse000016 5 9 2 77.691 bmse000016 5 10 1 3.495 bmse000016 5 10 2 77.584 bmse000016 5 11 1 3.275 bmse000016 5 11 2 76.466 bmse000016 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 3 1 3.988 1 1 1 H17 'Long range coupling with peak(s) 9' bmse000016 5 3 1 3.988 1 1 1 H18 'Long range coupling with peak(s) 9' bmse000016 5 3 2 63.918 1 1 1 C1 ? bmse000016 5 4 1 3.975 1 1 1 H17 ? bmse000016 5 4 1 3.975 1 1 1 H18 ? bmse000016 5 4 2 63.822 1 1 1 C1 ? bmse000016 5 8 1 3.565 1 1 1 H19 'Long range coupling with peak(s) 6' bmse000016 5 8 2 73.534 1 1 1 C2 ? bmse000016 5 9 1 3.515 1 1 1 H19 'Long range coupling with peak(s) 3' bmse000016 5 9 2 77.691 1 1 1 C2 ? bmse000016 5 stop_ save_