data_bmse000189 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000189 _Entry.Title D_glucosamine_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/BMSE000189 _Entry.BMRB_internal_directory_name D_glucosamine_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 ? bmse000189 2 Ian Lewis ? bmse000189 3 Gareth Westler ? bmse000189 4 Mark Anderson E. bmse000189 5 John Markley L. bmse000189 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 bmse000189 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000189 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 bmse000189 '1H chemical shifts' 7 bmse000189 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' bmse000189 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000189 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000189 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000189 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000189 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000189 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000189 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000189 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000189 10 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000189 11 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000189 12 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000189 13 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000189 14 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000189 15 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000189 16 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000189 17 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000189 18 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000189 19 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165009 to database loop' bmse000189 20 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000189 21 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000189 22 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000189 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000189 _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. bmse000189 1 2 T. Barrett T. ? bmse000189 1 3 D. Benson D. A. bmse000189 1 4 S. Bryant S. H. bmse000189 1 5 K. Canese K. ? bmse000189 1 6 V. Chetvenin V. ? bmse000189 1 7 D. Church D. M. bmse000189 1 8 M. DiCuccio M. ? bmse000189 1 9 R. Edgar R. ? bmse000189 1 10 S. Federhen S. ? bmse000189 1 11 L. Geer L. Y. bmse000189 1 12 W. Helmberg W. ? bmse000189 1 13 Y. Kapustin Y. ? bmse000189 1 14 D. Kenton D. L. bmse000189 1 15 O. Khovayko O. ? bmse000189 1 16 D. Lipman D. J. bmse000189 1 17 T. Madden T. L. bmse000189 1 18 D. Maglott D. R. bmse000189 1 19 J. Ostell J. ? bmse000189 1 20 K. Pruitt K. D. bmse000189 1 21 G. Schuler G. D. bmse000189 1 22 L. Schriml L. M. bmse000189 1 23 E. Sequeira E. ? bmse000189 1 24 S. Sherry S. T. bmse000189 1 25 K. Sirotkin K. ? bmse000189 1 26 A. Souvorov A. ? bmse000189 1 27 G. Starchenko G. ? bmse000189 1 28 T. Suzek T. O. bmse000189 1 29 R. Tatusov R. ? bmse000189 1 30 T. Tatusova T. A. bmse000189 1 31 L. Bagner L. ? bmse000189 1 32 E. Yaschenko E. ? bmse000189 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000189 _Assembly.ID 1 _Assembly.Name 'D-Glucosamine 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_glucosamine_6_phosphate 1 $D_glucosamine_6_phosphate yes native no no bmse000189 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_glucosamine_6_phosphate _Entity.Sf_category entity _Entity.Sf_framecode D_glucosamine_6_phosphate _Entity.Entry_ID bmse000189 _Entity.ID 1 _Entity.Name 'D-Glucosamine 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 bmse000189 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 bmse000189 _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_glucosamine_6_phosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000189 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 bmse000189 _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_glucosamine_6_phosphate 'chemical synthesis' bmse000189 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 bmse000189 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'D-Glucosamine 6-phosphate' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H14 N O8 P' _Chem_comp.Formula_weight 259.1510210000 _Chem_comp.Formula_mono_iso_wt_nat 259.045702941 _Chem_comp.Formula_mono_iso_wt_13C 265.065831968 _Chem_comp.Formula_mono_iso_wt_15N 260.042737835 _Chem_comp.Formula_mono_iso_wt_13C_15N 266.0628668614 _Chem_comp.Image_file_name bmse000189.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000189.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 'D-Glucosamine 6-phosphate' synonym bmse000189 1 'D-Glucosamine phosphate' synonym bmse000189 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/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 ; INCHI na na bmse000189 1 InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 INCHI ALATIS 3.003 bmse000189 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,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxy-oxan-2-yl]methoxyphosphonic acid' IUPAC bmse000189 1 '[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000189 1 '[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmse000189 1 '[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmse000189 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)N)O)O)OP(=O)(O)O bmse000189 1 canonical C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O bmse000189 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 1.7500 1 bmse000189 1 C3 C 4.2690 2.2500 2 bmse000189 1 C5 C 3.4030 1.7500 3 bmse000189 1 C4 C 3.4030 0.7500 4 bmse000189 1 C2 C 4.2690 0.2500 5 bmse000189 1 C1 C 4.2690 -0.7500 6 bmse000189 1 O10 O 6.0010 2.2500 7 bmse000189 1 N7 N 4.2690 3.2500 8 bmse000189 1 O9 O 2.5369 2.2500 9 bmse000189 1 O8 O 2.5369 0.2500 10 bmse000189 1 O15 O 5.1350 0.7500 11 bmse000189 1 O14 O 5.1350 -1.2500 12 bmse000189 1 P16 P 5.1350 -2.2500 13 bmse000189 1 O11 O 4.1350 -2.2500 14 bmse000189 1 O12 O 5.1350 -3.2500 15 bmse000189 1 O13 O 6.1350 -2.2500 16 bmse000189 1 H23 H 5.1350 2.3700 17 bmse000189 1 H20 H 4.8059 2.5600 18 bmse000189 1 H22 H 3.4030 2.3700 19 bmse000189 1 H21 H 3.4030 0.1300 20 bmse000189 1 H19 H 4.8059 -0.0600 21 bmse000189 1 H17 H 3.6584 -0.6423 22 bmse000189 1 H18 H 4.0569 -1.3326 23 bmse000189 1 H28 H 6.5380 1.9400 24 bmse000189 1 H24 H 4.8059 3.5600 25 bmse000189 1 H25 H 3.7321 3.5600 26 bmse000189 1 H27 H 2.0000 1.9400 27 bmse000189 1 H26 H 2.5369 -0.3700 28 bmse000189 1 H29 H 5.6719 -3.5600 29 bmse000189 1 H30 H 6.4450 -1.7131 30 bmse000189 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 bmse000189 1 C3 C2 BMRB bmse000189 1 C5 C3 BMRB bmse000189 1 C4 C4 BMRB bmse000189 1 C2 C5 BMRB bmse000189 1 C1 C6 BMRB bmse000189 1 O10 O7 BMRB bmse000189 1 N7 N8 BMRB bmse000189 1 O9 O9 BMRB bmse000189 1 O8 O10 BMRB bmse000189 1 O15 O11 BMRB bmse000189 1 O14 O12 BMRB bmse000189 1 P16 P13 BMRB bmse000189 1 O11 O14 BMRB bmse000189 1 O12 O15 BMRB bmse000189 1 O13 O16 BMRB bmse000189 1 H23 H17 BMRB bmse000189 1 H20 H18 BMRB bmse000189 1 H22 H19 BMRB bmse000189 1 H21 H20 BMRB bmse000189 1 H19 H21 BMRB bmse000189 1 H17 H22 BMRB bmse000189 1 H18 H23 BMRB bmse000189 1 H28 H24 BMRB bmse000189 1 H24 H25 BMRB bmse000189 1 H25 H26 BMRB bmse000189 1 H27 H27 BMRB bmse000189 1 H26 H28 BMRB bmse000189 1 H29 H29 BMRB bmse000189 1 H30 H30 BMRB bmse000189 1 C6 C6 ALATIS bmse000189 1 C3 C3 ALATIS bmse000189 1 C5 C5 ALATIS bmse000189 1 C4 C4 ALATIS bmse000189 1 C2 C2 ALATIS bmse000189 1 C1 C1 ALATIS bmse000189 1 O10 O10 ALATIS bmse000189 1 N7 N7 ALATIS bmse000189 1 O9 O9 ALATIS bmse000189 1 O8 O8 ALATIS bmse000189 1 O15 O15 ALATIS bmse000189 1 O14 O14 ALATIS bmse000189 1 P16 P16 ALATIS bmse000189 1 O11 O11 ALATIS bmse000189 1 O12 O12 ALATIS bmse000189 1 O13 O13 ALATIS bmse000189 1 H23 H23 ALATIS bmse000189 1 H20 H20 ALATIS bmse000189 1 H22 H22 ALATIS bmse000189 1 H21 H21 ALATIS bmse000189 1 H19 H19 ALATIS bmse000189 1 H17 H17 ALATIS bmse000189 1 H18 H18 ALATIS bmse000189 1 H28 H28 ALATIS bmse000189 1 H24 H24 ALATIS bmse000189 1 H25 H25 ALATIS bmse000189 1 H27 H27 ALATIS bmse000189 1 H26 H26 ALATIS bmse000189 1 H29 H29 ALATIS bmse000189 1 H30 H30 ALATIS bmse000189 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 C3 bmse000189 1 2 covalent SING C6 O10 bmse000189 1 3 covalent SING C6 O15 bmse000189 1 4 covalent SING C6 H23 bmse000189 1 5 covalent SING C3 C5 bmse000189 1 6 covalent SING C3 N7 bmse000189 1 7 covalent SING C3 H20 bmse000189 1 8 covalent SING C5 C4 bmse000189 1 9 covalent SING C5 O9 bmse000189 1 10 covalent SING C5 H22 bmse000189 1 11 covalent SING C4 C2 bmse000189 1 12 covalent SING C4 O8 bmse000189 1 13 covalent SING C4 H21 bmse000189 1 14 covalent SING C2 C1 bmse000189 1 15 covalent SING C2 O15 bmse000189 1 16 covalent SING C2 H19 bmse000189 1 17 covalent SING C1 O14 bmse000189 1 18 covalent SING C1 H17 bmse000189 1 19 covalent SING C1 H18 bmse000189 1 20 covalent SING O10 H28 bmse000189 1 21 covalent SING N7 H24 bmse000189 1 22 covalent SING N7 H25 bmse000189 1 23 covalent SING O9 H27 bmse000189 1 24 covalent SING O8 H26 bmse000189 1 25 covalent SING O14 P16 bmse000189 1 26 covalent DOUB P16 O11 bmse000189 1 27 covalent SING P16 O12 bmse000189 1 28 covalent SING P16 O13 bmse000189 1 29 covalent SING O12 H29 bmse000189 1 30 covalent SING O13 H30 bmse000189 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 85165009 sid 'D-Glucosamine 6-phosphate' 'matching entry' bmse000189 1 no PubChem 3645 sid 'D-Glucosamine 6-phosphate' 'matching entry' bmse000189 1 no PubChem 439217 cid 'D-Glucosamine 6-phosphate' 'matching entry' bmse000189 1 no KEGG C00352 'compound ID' 'D-Glucosamine 6-phosphate' 'matching entry' bmse000189 1 no 'CAS Registry' 3616-42-0 'registry number' 'D-Glucosamine 6-phosphate' 'matching entry' bmse000189 1 no CHEBI 15873 ? 'D-Glucosamine 6-phosphate' 'matching entry' bmse000189 1 no PDB GLP 'Chemical Component' 'D-Glucosamine 6-phosphate' 'matching entry' bmse000189 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 bmse000189 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000189 _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 'D-Glucosamine 6-phosphate' 'natural abundance' 1 $D_glucosamine_6_phosphate Solute 100 mM Sigma 'D-Glucosamine 6-phosphate' 101K7015 bmse000189 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000189 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000189 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000189 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000189 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 bmse000189 _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 bmse000189 1 temperature 298 K bmse000189 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000189 _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' bmse000189 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000189 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000189 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000189 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000189 2 Processing bmse000189 2 'Data analysis' bmse000189 2 'Peak picking' bmse000189 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000189 _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' bmse000189 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000189 3 'Peak picking' bmse000189 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000189 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000189 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000189 4 'Peak picking' bmse000189 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 bmse000189 _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 bmse000189 _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 bmse000189 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000189 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000189 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000189 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000189 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000189 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' bmse000189 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000189 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000189 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000189 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000189 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000189 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000189 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000189 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000189 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000189 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000189 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000189 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000189 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000189 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000189 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000189 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000189 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000189 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 bmse000189 _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 bmse000189 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000189 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 bmse000189 _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 bmse000189 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000189 1 3 '1D 13C' 1 $sample_1 bmse000189 1 4 '1D DEPT90' 1 $sample_1 bmse000189 1 5 '1D DEPT135' 1 $sample_1 bmse000189 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000189 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 bmse000189 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 C6 C 13 96.285 6 C1 'Theoretical calculations used for assignment' bmse000189 1 2 1 1 1 C3 C 13 59.752 6 C2 'Theoretical calculations used for assignment' bmse000189 1 3 1 1 1 C5 C 13 71.968 6 C3 'Theoretical calculations used for assignment' bmse000189 1 4 1 1 1 C4 C 13 74.837 6 C4 'Theoretical calculations used for assignment' bmse000189 1 5 1 1 1 C2 C 13 78.382 6 C5 ? bmse000189 1 6 1 1 1 C1 C 13 65.413 6 C6 ? bmse000189 1 7 1 1 1 H23 H 1 5.458 6 H17 ? bmse000189 1 8 1 1 1 H20 H 1 3.291 6 H18 ? bmse000189 1 9 1 1 1 H22 H 1 3.879 6 H19 ? bmse000189 1 10 1 1 1 H21 H 1 3.656 6 H20 ? bmse000189 1 11 1 1 1 H19 H 1 3.937 6 H21 ? bmse000189 1 12 1 1 1 H17 H 1 4.008 6 H22 ? bmse000189 1 13 1 1 1 H18 H 1 4.001 6 H23 ? bmse000189 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 12 bmse000189 1 1 13 bmse000189 1 2 5 bmse000189 1 3 6 bmse000189 1 4 4 bmse000189 1 5 11 bmse000189 1 6 3 bmse000189 1 7 9 bmse000189 1 8 7 bmse000189 1 9 10 bmse000189 1 10 1 bmse000189 1 11 8 bmse000189 1 12 2 bmse000189 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 bmse000189 _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 bmse000189 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 bmse000189 1 2 $software_4 bmse000189 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000189 1 2 bmse000189 1 3 bmse000189 1 4 bmse000189 1 5 bmse000189 1 6 bmse000189 1 7 bmse000189 1 8 bmse000189 1 9 bmse000189 1 10 bmse000189 1 11 bmse000189 1 12 bmse000189 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 5.458 s bmse000189 1 2 1 4.892 d bmse000189 1 3 1 4.008 s bmse000189 1 4 1 4.001 dm bmse000189 1 5 1 3.937 d bmse000189 1 6 1 3.879 t bmse000189 1 7 1 3.656 q bmse000189 1 8 1 3.644 t bmse000189 1 9 1 3.619 m bmse000189 1 10 1 3.575 m bmse000189 1 11 1 3.291 d bmse000189 1 12 1 2.969 t bmse000189 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 5.458 1 1 1 H23 bmse000189 1 2 1 4.892 1 1 1 H23 bmse000189 1 3 1 4.008 1 1 1 H17 bmse000189 1 3 1 4.008 1 1 1 H18 bmse000189 1 4 1 4.001 1 1 1 H17 bmse000189 1 4 1 4.001 1 1 1 H18 bmse000189 1 5 1 3.937 1 1 1 H19 bmse000189 1 6 1 3.879 1 1 1 H22 bmse000189 1 7 1 3.656 1 1 1 H21 bmse000189 1 8 1 3.644 1 1 1 H21 bmse000189 1 9 1 3.619 1 1 1 H22 bmse000189 1 10 1 3.575 1 1 1 H19 bmse000189 1 11 1 3.291 1 1 1 H20 bmse000189 1 12 1 2.969 1 1 1 H20 bmse000189 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000189 1 2 bmse000189 1 3 bmse000189 1 4 bmse000189 1 5 bmse000189 1 6 bmse000189 1 7 bmse000189 1 8 bmse000189 1 9 bmse000189 1 10 bmse000189 1 11 bmse000189 1 12 bmse000189 1 13 bmse000189 1 14 bmse000189 1 15 bmse000189 1 16 bmse000189 1 17 bmse000189 1 18 bmse000189 1 19 bmse000189 1 20 bmse000189 1 21 bmse000189 1 22 bmse000189 1 23 bmse000189 1 24 bmse000189 1 25 bmse000189 1 26 bmse000189 1 27 bmse000189 1 28 bmse000189 1 29 bmse000189 1 30 bmse000189 1 31 bmse000189 1 32 bmse000189 1 33 bmse000189 1 34 bmse000189 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 1.376 Height bmse000189 1 2 1.403 Height bmse000189 1 3 0.991 Height bmse000189 1 4 1.106 Height bmse000189 1 5 0.209 Height bmse000189 1 6 0.344 Height bmse000189 1 7 0.606 Height bmse000189 1 8 0.484 Height bmse000189 1 9 0.489 Height bmse000189 1 10 0.421 Height bmse000189 1 11 0.937 Height bmse000189 1 12 1.024 Height bmse000189 1 13 1.011 Height bmse000189 1 14 0.916 Height bmse000189 1 15 1.166 Height bmse000189 1 16 1.098 Height bmse000189 1 17 1.147 Height bmse000189 1 18 0.665 Height bmse000189 1 19 1.167 Height bmse000189 1 20 0.754 Height bmse000189 1 21 0.244 Height bmse000189 1 22 1.395 Height bmse000189 1 23 2.096 Height bmse000189 1 24 1.280 Height bmse000189 1 25 0.457 Height bmse000189 1 26 0.558 Height bmse000189 1 27 0.231 Height bmse000189 1 28 0.752 Height bmse000189 1 29 0.740 Height bmse000189 1 30 0.682 Height bmse000189 1 31 0.656 Height bmse000189 1 32 0.385 Height bmse000189 1 33 0.647 Height bmse000189 1 34 0.348 Height bmse000189 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 5.458 bmse000189 1 2 1 5.450 bmse000189 1 3 1 4.894 bmse000189 1 4 1 4.874 bmse000189 1 5 1 4.089 bmse000189 1 6 1 4.079 bmse000189 1 7 1 4.059 bmse000189 1 8 1 4.047 bmse000189 1 9 1 4.041 bmse000189 1 10 1 4.032 bmse000189 1 11 1 4.013 bmse000189 1 12 1 4.007 bmse000189 1 13 1 3.999 bmse000189 1 14 1 3.992 bmse000189 1 15 1 3.947 bmse000189 1 16 1 3.938 bmse000189 1 17 1 3.921 bmse000189 1 18 1 3.898 bmse000189 1 19 1 3.873 bmse000189 1 20 1 3.848 bmse000189 1 21 1 3.684 bmse000189 1 22 1 3.662 bmse000189 1 23 1 3.638 bmse000189 1 24 1 3.614 bmse000189 1 25 1 3.591 bmse000189 1 26 1 3.567 bmse000189 1 27 1 3.545 bmse000189 1 28 1 3.301 bmse000189 1 29 1 3.292 bmse000189 1 30 1 3.275 bmse000189 1 31 1 3.266 bmse000189 1 32 1 2.984 bmse000189 1 33 1 2.960 bmse000189 1 34 1 2.938 bmse000189 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 bmse000189 _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' 25062.656641604 bmse000189 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 bmse000189 2 2 $software_4 bmse000189 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000189 2 2 bmse000189 2 3 bmse000189 2 4 bmse000189 2 5 bmse000189 2 6 bmse000189 2 7 bmse000189 2 8 bmse000189 2 9 bmse000189 2 10 bmse000189 2 11 bmse000189 2 12 bmse000189 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 96.285 s bmse000189 2 2 1 92.25 ? bmse000189 2 3 1 78.382 d bmse000189 2 4 1 74.837 ? bmse000189 2 5 1 74.025 d bmse000189 2 6 1 72.254 ? bmse000189 2 7 1 71.968 ? bmse000189 2 8 1 71.825 ? bmse000189 2 9 1 65.413 d bmse000189 2 10 1 65.265 d bmse000189 2 11 1 59.752 ? bmse000189 2 12 1 57.223 ? bmse000189 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 96.285 1 1 1 C6 bmse000189 2 2 1 92.25 1 1 1 C6 bmse000189 2 3 1 78.382 1 1 1 C2 bmse000189 2 4 1 74.837 1 1 1 C5 bmse000189 2 5 1 74.025 1 1 1 C2 bmse000189 2 6 1 72.254 1 1 1 C5 bmse000189 2 7 1 71.968 1 1 1 C4 bmse000189 2 8 1 71.825 1 1 1 C4 bmse000189 2 9 1 65.413 1 1 1 C1 bmse000189 2 10 1 65.265 1 1 1 C1 bmse000189 2 11 1 59.752 1 1 1 C3 bmse000189 2 12 1 57.223 1 1 1 C3 bmse000189 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000189 2 2 bmse000189 2 3 bmse000189 2 4 bmse000189 2 5 bmse000189 2 6 bmse000189 2 7 bmse000189 2 8 bmse000189 2 9 bmse000189 2 10 bmse000189 2 11 bmse000189 2 12 bmse000189 2 13 bmse000189 2 14 bmse000189 2 15 bmse000189 2 16 bmse000189 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 37.034 Height bmse000189 2 2 66.703 Height bmse000189 2 3 27.810 Height bmse000189 2 4 29.465 Height bmse000189 2 5 32.147 Height bmse000189 2 6 37.822 Height bmse000189 2 7 35.856 Height bmse000189 2 8 58.483 Height bmse000189 2 9 41.342 Height bmse000189 2 10 65.109 Height bmse000189 2 11 -24.515 Height bmse000189 2 12 -25.590 Height bmse000189 2 13 -32.656 Height bmse000189 2 14 -35.154 Height bmse000189 2 15 42.808 Height bmse000189 2 16 68.011 Height bmse000189 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 96.290 bmse000189 2 2 1 92.258 bmse000189 2 3 1 78.432 bmse000189 2 4 1 78.359 bmse000189 2 5 1 74.849 bmse000189 2 6 1 74.069 bmse000189 2 7 1 73.996 bmse000189 2 8 1 72.265 bmse000189 2 9 1 71.977 bmse000189 2 10 1 71.835 bmse000189 2 11 1 65.440 bmse000189 2 12 1 65.397 bmse000189 2 13 1 65.295 bmse000189 2 14 1 65.253 bmse000189 2 15 1 59.757 bmse000189 2 16 1 57.232 bmse000189 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 bmse000189 _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 bmse000189 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 bmse000189 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000189 3 2 bmse000189 3 3 bmse000189 3 4 bmse000189 3 5 bmse000189 3 6 bmse000189 3 7 bmse000189 3 8 bmse000189 3 9 bmse000189 3 10 bmse000189 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 96.288 s bmse000189 3 2 1 92.25 ? bmse000189 3 3 1 78.387 d bmse000189 3 4 1 74.837 ? bmse000189 3 5 1 74.019 d bmse000189 3 6 1 72.256 ? bmse000189 3 7 1 71.971 ? bmse000189 3 8 1 71.825 ? bmse000189 3 9 1 59.752 ? bmse000189 3 10 1 57.223 ? bmse000189 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 96.288 1 1 1 C6 bmse000189 3 2 1 92.25 1 1 1 C6 bmse000189 3 3 1 78.387 1 1 1 C2 bmse000189 3 4 1 74.837 1 1 1 C5 bmse000189 3 5 1 74.019 1 1 1 C2 bmse000189 3 6 1 72.256 1 1 1 C5 bmse000189 3 7 1 71.971 1 1 1 C4 bmse000189 3 8 1 71.825 1 1 1 C4 bmse000189 3 9 1 59.752 1 1 1 C3 bmse000189 3 10 1 57.223 1 1 1 C3 bmse000189 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 bmse000189 _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 bmse000189 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 bmse000189 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000189 4 2 bmse000189 4 3 bmse000189 4 4 bmse000189 4 5 bmse000189 4 6 bmse000189 4 7 bmse000189 4 8 bmse000189 4 9 bmse000189 4 10 bmse000189 4 11 bmse000189 4 12 bmse000189 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 96.285 positive s bmse000189 4 2 1 92.25 positive ? bmse000189 4 3 1 78.387 positive d bmse000189 4 4 1 74.837 positive ? bmse000189 4 5 1 74.027 positive ? bmse000189 4 6 1 72.254 positive ? bmse000189 4 7 1 71.968 positive ? bmse000189 4 8 1 71.825 positive ? bmse000189 4 9 1 65.411 negative ? bmse000189 4 10 1 65.265 negative ? bmse000189 4 11 1 59.75 positive ? bmse000189 4 12 1 57.223 positive ? bmse000189 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 96.285 1 1 1 C6 bmse000189 4 2 1 92.25 1 1 1 C6 bmse000189 4 3 1 78.387 1 1 1 C2 bmse000189 4 4 1 74.837 1 1 1 C5 bmse000189 4 5 1 74.027 1 1 1 C2 bmse000189 4 6 1 72.254 1 1 1 C5 bmse000189 4 7 1 71.968 1 1 1 C4 bmse000189 4 8 1 71.825 1 1 1 C4 bmse000189 4 9 1 65.411 1 1 1 C1 bmse000189 4 10 1 65.265 1 1 1 C1 bmse000189 4 11 1 59.75 1 1 1 C3 bmse000189 4 12 1 57.223 1 1 1 C3 bmse000189 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 bmse000189 _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 bmse000189 5 2 C 13 'Full C' 5534.03431101273 bmse000189 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 bmse000189 5 3 $software_3 bmse000189 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000189 5 2 ? bmse000189 5 3 ? bmse000189 5 4 ? bmse000189 5 5 ? bmse000189 5 6 ? bmse000189 5 7 ? bmse000189 5 8 ? bmse000189 5 9 ? bmse000189 5 10 ? bmse000189 5 11 ? bmse000189 5 12 ? bmse000189 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 5.46 bmse000189 5 1 2 92.286 bmse000189 5 2 1 4.893 bmse000189 5 2 2 96.316 bmse000189 5 3 1 4.009 bmse000189 5 3 2 65.466 bmse000189 5 4 1 3.998 bmse000189 5 4 2 65.345 bmse000189 5 5 1 3.937 bmse000189 5 5 2 74.074 bmse000189 5 6 1 3.88 bmse000189 5 6 2 72.301 bmse000189 5 7 1 3.656 bmse000189 5 7 2 74.866 bmse000189 5 8 1 3.644 bmse000189 5 8 2 71.912 bmse000189 5 9 1 3.619 bmse000189 5 9 2 71.966 bmse000189 5 10 1 3.573 bmse000189 5 10 2 78.411 bmse000189 5 11 1 3.29 bmse000189 5 11 2 57.234 bmse000189 5 12 1 2.969 bmse000189 5 12 2 59.764 bmse000189 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 5.46 1 1 1 H23 ? bmse000189 5 1 2 92.286 1 1 1 C6 ? bmse000189 5 2 1 4.893 1 1 1 H23 'Long range coupling with peak(s) 12' bmse000189 5 2 2 96.316 1 1 1 C6 ? bmse000189 5 3 1 4.009 1 1 1 H17 'Long range coupling with peak(s) 5' bmse000189 5 3 1 4.009 1 1 1 H18 'Long range coupling with peak(s) 5' bmse000189 5 3 2 65.466 1 1 1 C1 ? bmse000189 5 4 1 3.998 1 1 1 H17 'Long range coupling with peak(s) 10' bmse000189 5 4 1 3.998 1 1 1 H18 'Long range coupling with peak(s) 10' bmse000189 5 4 2 65.345 1 1 1 C1 ? bmse000189 5 5 1 3.937 1 1 1 H19 'Long range coupling with peak(s) 3, 8' bmse000189 5 5 2 74.074 1 1 1 C2 ? bmse000189 5 6 1 3.88 1 1 1 H22 'Long range coupling with peak(s) 11' bmse000189 5 6 2 72.301 1 1 1 C5 ? bmse000189 5 7 1 3.656 1 1 1 H21 'Long range coupling with peak(s) 12' bmse000189 5 7 2 74.866 1 1 1 C4 ? bmse000189 5 8 1 3.644 1 1 1 H21 'Long range coupling with peak(s) 5' bmse000189 5 8 2 71.912 1 1 1 C4 ? bmse000189 5 9 1 3.619 1 1 1 H22 'Long range coupling with peak(s) 10' bmse000189 5 9 2 71.966 1 1 1 C5 ? bmse000189 5 10 1 3.573 1 1 1 H19 'Long range coupling with peak(s) 9, 4' bmse000189 5 10 2 78.411 1 1 1 C2 ? bmse000189 5 11 1 3.29 1 1 1 H20 'Long range coupling with peak(s) 6' bmse000189 5 11 2 57.234 1 1 1 C3 ? bmse000189 5 12 1 2.969 1 1 1 H20 'Long range coupling with peak(s) 2, 7' bmse000189 5 12 2 59.764 1 1 1 C3 ? bmse000189 5 stop_ save_