data_bmse000056 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000056 _Entry.Title N_acetyl_D_mannosamine _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/BMSE000056 _Entry.BMRB_internal_directory_name N_acetyl_D_mannosamine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000056 2 Ian Lewis ? bmse000056 3 Gareth Westler ? bmse000056 4 Mark Anderson E. bmse000056 5 John Markley L. bmse000056 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 bmse000056 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000056 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000056 '1H chemical shifts' 10 bmse000056 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' bmse000056 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000056 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000056 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000056 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000056 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000056 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000056 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000056 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000056 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000056 11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000056 12 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000056 13 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000056 14 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000056 15 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000056 16 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000056 17 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000056 18 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000056 19 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164904 to database loop' bmse000056 20 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000056 21 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000056 22 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000056 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000056 _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. bmse000056 1 2 T. Barrett T. ? bmse000056 1 3 D. Benson D. A. bmse000056 1 4 S. Bryant S. H. bmse000056 1 5 K. Canese K. ? bmse000056 1 6 V. Chetvenin V. ? bmse000056 1 7 D. Church D. M. bmse000056 1 8 M. DiCuccio M. ? bmse000056 1 9 R. Edgar R. ? bmse000056 1 10 S. Federhen S. ? bmse000056 1 11 L. Geer L. Y. bmse000056 1 12 W. Helmberg W. ? bmse000056 1 13 Y. Kapustin Y. ? bmse000056 1 14 D. Kenton D. L. bmse000056 1 15 O. Khovayko O. ? bmse000056 1 16 D. Lipman D. J. bmse000056 1 17 T. Madden T. L. bmse000056 1 18 D. Maglott D. R. bmse000056 1 19 J. Ostell J. ? bmse000056 1 20 K. Pruitt K. D. bmse000056 1 21 G. Schuler G. D. bmse000056 1 22 L. Schriml L. M. bmse000056 1 23 E. Sequeira E. ? bmse000056 1 24 S. Sherry S. T. bmse000056 1 25 K. Sirotkin K. ? bmse000056 1 26 A. Souvorov A. ? bmse000056 1 27 G. Starchenko G. ? bmse000056 1 28 T. Suzek T. O. bmse000056 1 29 R. Tatusov R. ? bmse000056 1 30 T. Tatusova T. A. bmse000056 1 31 L. Bagner L. ? bmse000056 1 32 E. Yaschenko E. ? bmse000056 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000056 _Assembly.ID 1 _Assembly.Name N-Acetyl-D-mannosamine _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 N_acetyl_D_mannosamine 1 $N_acetyl_D_mannosamine yes native no no bmse000056 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N_acetyl_D_mannosamine _Entity.Sf_category entity _Entity.Sf_framecode N_acetyl_D_mannosamine _Entity.Entry_ID bmse000056 _Entity.ID 1 _Entity.Name N-Acetyl-D-mannosamine _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 bmse000056 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 bmse000056 _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 $N_acetyl_D_mannosamine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000056 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 bmse000056 _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 $N_acetyl_D_mannosamine 'chemical synthesis' bmse000056 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 bmse000056 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name N-Acetyl-D-mannosamine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.2078000000 _Chem_comp.Formula_mono_iso_wt_nat 221.089937219 _Chem_comp.Formula_mono_iso_wt_13C 229.116775922 _Chem_comp.Formula_mono_iso_wt_15N 222.086972113 _Chem_comp.Formula_mono_iso_wt_13C_15N 230.1138108149 _Chem_comp.Image_file_name bmse000056.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000056.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 N-Acetyl-D-mannosamine synonym bmse000056 1 2-Acetamido-2-deoxy-D-mannose synonym bmse000056 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/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 ; INCHI na na bmse000056 1 InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1 INCHI ALATIS 3.003 bmse000056 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 N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC bmse000056 1 N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide IUPAC_TRADITIONAL bmse000056 1 N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide IUPAC_CAS bmse000056 1 N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide IUPAC_OPENEYE bmse000056 1 N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide IUPAC_SYSTEMATIC bmse000056 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O bmse000056 1 canonical CC(=O)NC1C(C(C(OC1O)CO)O)O bmse000056 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 C5 C 4.2690 0.8100 1 bmse000056 1 C7 C 3.4030 0.3100 2 bmse000056 1 C8 C 5.1350 0.3100 3 bmse000056 1 N9 N 4.2690 1.8100 4 bmse000056 1 C6 C 3.4030 -0.6900 5 bmse000056 1 O13 O 2.5369 0.8100 6 bmse000056 1 O15 O 5.1350 -0.6900 7 bmse000056 1 O14 O 6.0010 0.8100 8 bmse000056 1 C3 C 5.1350 2.3100 9 bmse000056 1 C4 C 4.2690 -1.1900 10 bmse000056 1 O12 O 2.5369 -1.1900 11 bmse000056 1 C1 C 5.1350 3.3100 12 bmse000056 1 O11 O 6.0010 1.8100 13 bmse000056 1 C2 C 4.2690 -2.1900 14 bmse000056 1 O10 O 5.1350 -2.6900 15 bmse000056 1 H22 H 4.8059 1.1200 16 bmse000056 1 H24 H 3.4030 0.9300 17 bmse000056 1 H25 H 5.1350 0.9300 18 bmse000056 1 H26 H 3.7321 2.1200 19 bmse000056 1 H23 H 2.8660 -0.3800 20 bmse000056 1 H29 H 2.0000 0.5000 21 bmse000056 1 H30 H 6.5380 0.5000 22 bmse000056 1 H21 H 4.8059 -1.5000 23 bmse000056 1 H28 H 2.5369 -1.8100 24 bmse000056 1 H16 H 5.7550 3.3100 25 bmse000056 1 H18 H 5.1350 3.9300 26 bmse000056 1 H17 H 4.5150 3.3100 27 bmse000056 1 H19 H 3.6584 -2.0823 28 bmse000056 1 H20 H 4.0569 -2.7726 29 bmse000056 1 H27 H 5.1350 -3.3100 30 bmse000056 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C5 C1 BMRB bmse000056 1 C7 C2 BMRB bmse000056 1 C8 C3 BMRB bmse000056 1 N9 N4 BMRB bmse000056 1 C6 C5 BMRB bmse000056 1 O13 O6 BMRB bmse000056 1 O15 O7 BMRB bmse000056 1 O14 O8 BMRB bmse000056 1 C3 C9 BMRB bmse000056 1 C4 C10 BMRB bmse000056 1 O12 O11 BMRB bmse000056 1 C1 C12 BMRB bmse000056 1 O11 O13 BMRB bmse000056 1 C2 C14 BMRB bmse000056 1 O10 O15 BMRB bmse000056 1 H22 H16 BMRB bmse000056 1 H24 H17 BMRB bmse000056 1 H25 H18 BMRB bmse000056 1 H26 H19 BMRB bmse000056 1 H23 H20 BMRB bmse000056 1 H29 H21 BMRB bmse000056 1 H30 H22 BMRB bmse000056 1 H21 H23 BMRB bmse000056 1 H28 H24 BMRB bmse000056 1 H16 H25 BMRB bmse000056 1 H18 H26 BMRB bmse000056 1 H17 H27 BMRB bmse000056 1 H19 H28 BMRB bmse000056 1 H20 H29 BMRB bmse000056 1 H27 H30 BMRB bmse000056 1 C5 C5 ALATIS bmse000056 1 C7 C7 ALATIS bmse000056 1 C8 C8 ALATIS bmse000056 1 N9 N9 ALATIS bmse000056 1 C6 C6 ALATIS bmse000056 1 O13 O13 ALATIS bmse000056 1 O15 O15 ALATIS bmse000056 1 O14 O14 ALATIS bmse000056 1 C3 C3 ALATIS bmse000056 1 C4 C4 ALATIS bmse000056 1 O12 O12 ALATIS bmse000056 1 C1 C1 ALATIS bmse000056 1 O11 O11 ALATIS bmse000056 1 C2 C2 ALATIS bmse000056 1 O10 O10 ALATIS bmse000056 1 H22 H22 ALATIS bmse000056 1 H24 H24 ALATIS bmse000056 1 H25 H25 ALATIS bmse000056 1 H26 H26 ALATIS bmse000056 1 H23 H23 ALATIS bmse000056 1 H29 H29 ALATIS bmse000056 1 H30 H30 ALATIS bmse000056 1 H21 H21 ALATIS bmse000056 1 H28 H28 ALATIS bmse000056 1 H16 H16 ALATIS bmse000056 1 H18 H18 ALATIS bmse000056 1 H17 H17 ALATIS bmse000056 1 H19 H19 ALATIS bmse000056 1 H20 H20 ALATIS bmse000056 1 H27 H27 ALATIS bmse000056 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 C5 C7 bmse000056 1 2 covalent SING C5 C8 bmse000056 1 3 covalent SING C5 N9 bmse000056 1 4 covalent SING C5 H22 bmse000056 1 5 covalent SING C7 C6 bmse000056 1 6 covalent SING C7 O13 bmse000056 1 7 covalent SING C7 H24 bmse000056 1 8 covalent SING C8 O15 bmse000056 1 9 covalent SING C8 O14 bmse000056 1 10 covalent SING C8 H25 bmse000056 1 11 covalent SING N9 C3 bmse000056 1 12 covalent SING N9 H26 bmse000056 1 13 covalent SING C6 C4 bmse000056 1 14 covalent SING C6 O12 bmse000056 1 15 covalent SING C6 H23 bmse000056 1 16 covalent SING O13 H29 bmse000056 1 17 covalent SING O15 C4 bmse000056 1 18 covalent SING O14 H30 bmse000056 1 19 covalent SING C3 C1 bmse000056 1 20 covalent DOUB C3 O11 bmse000056 1 21 covalent SING C4 C2 bmse000056 1 22 covalent SING C4 H21 bmse000056 1 23 covalent SING O12 H28 bmse000056 1 24 covalent SING C1 H16 bmse000056 1 25 covalent SING C1 H18 bmse000056 1 26 covalent SING C1 H17 bmse000056 1 27 covalent SING C2 O10 bmse000056 1 28 covalent SING C2 H19 bmse000056 1 29 covalent SING C2 H20 bmse000056 1 30 covalent SING O10 H27 bmse000056 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 85164904 sid N-Acetyl-D-mannosamine 'matching entry' bmse000056 1 no PubChem 3918 sid N-Acetyl-D-mannosamine 'matching entry' bmse000056 1 no PubChem 439281 cid N-Acetyl-D-mannosamine 'matching entry' bmse000056 1 no KEGG C00645 'compound ID' N-Acetyl-D-mannosamine 'matching entry' bmse000056 1 no 'CAS Registry' 3615-17-6 'registry number' N-Acetyl-D-mannosamine 'matching entry' bmse000056 1 no CHEBI 17122 ? N-Acetyl-D-mannosamine 'matching entry' bmse000056 1 no PDB BM3 'Chemical Component' N-Acetyl-D-mannosamine 'matching entry' bmse000056 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 bmse000056 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000056 _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 N-Acetyl-D-mannosamine 'natural abundance' 1 $N_acetyl_D_mannosamine Solute 100 mM Sigma N-Acetyl-D-mannosamine a8176 bmse000056 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000056 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000056 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000056 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000056 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 bmse000056 _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 bmse000056 1 temperature 298 K bmse000056 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000056 _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' bmse000056 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000056 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000056 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000056 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000056 2 Processing bmse000056 2 'Data analysis' bmse000056 2 'Peak picking' bmse000056 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000056 _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' bmse000056 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000056 3 'Peak picking' bmse000056 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000056 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000056 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000056 4 'Peak picking' bmse000056 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 bmse000056 _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 bmse000056 _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 bmse000056 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000056 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000056 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000056 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000056 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000056 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' bmse000056 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000056 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000056 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000056 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000056 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000056 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000056 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000056 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000056 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000056 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000056 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000056 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000056 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000056 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000056 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000056 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000056 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000056 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 bmse000056 _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 bmse000056 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000056 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 bmse000056 _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 bmse000056 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000056 1 3 '1D 13C' 1 $sample_1 bmse000056 1 4 '1D DEPT90' 1 $sample_1 bmse000056 1 5 '1D DEPT135' 1 $sample_1 bmse000056 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000056 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 bmse000056 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 C5 C 13 56.782 6 C1 'Theoretical calculations used for assignment on 55.915' bmse000056 1 2 1 1 1 C7 C 13 74.753 6 C2 ? bmse000056 1 3 1 1 1 C8 C 13 95.825 6 C3 'Theoretical calculations used for assignment on 95.825' bmse000056 1 4 1 1 1 C6 C 13 69.462 6 C5 ? bmse000056 1 5 1 1 1 C3 C 13 178.428 6 C9 ? bmse000056 1 6 1 1 1 C4 C 13 79.04 6 C10 ? bmse000056 1 7 1 1 1 C1 C 13 24.747 6 C12 ? bmse000056 1 8 1 1 1 C2 C 13 63.076 1 C14 'two carbon peaks on top of one another' bmse000056 1 9 1 1 1 H22 H 1 4.440 6 H16 ? bmse000056 1 10 1 1 1 H24 H 1 4.041 6 H17 ? bmse000056 1 11 1 1 1 H25 H 1 5.115 6 H18 ? bmse000056 1 12 1 1 1 H23 H 1 3.618 6 H20 ? bmse000056 1 13 1 1 1 H21 H 1 3.853 6 H23 ? bmse000056 1 14 1 1 1 H16 H 1 2.085 6 H25 ? bmse000056 1 15 1 1 1 H18 H 1 2.046 6 H26 ? bmse000056 1 16 1 1 1 H17 H 1 2.085 6 H27 ? bmse000056 1 17 1 1 1 H19 H 1 3.868 6 H28 ? bmse000056 1 18 1 1 1 H20 H 1 3.838 6 H29 ? bmse000056 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 3 bmse000056 1 2 13 bmse000056 1 3 12 bmse000056 1 4 1 bmse000056 1 5 11 bmse000056 1 6 2 bmse000056 1 7 17 bmse000056 1 7 18 bmse000056 1 8 4 bmse000056 1 9 14 bmse000056 1 9 15 bmse000056 1 9 16 bmse000056 1 10 7 bmse000056 1 11 6 bmse000056 1 12 5 bmse000056 1 13 9 bmse000056 1 14 10 bmse000056 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 bmse000056 _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 bmse000056 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 bmse000056 1 2 $software_4 bmse000056 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000056 1 2 bmse000056 1 3 bmse000056 1 4 bmse000056 1 5 bmse000056 1 6 bmse000056 1 7 bmse000056 1 8 bmse000056 1 9 bmse000056 1 10 bmse000056 1 11 bmse000056 1 12 bmse000056 1 13 bmse000056 1 14 bmse000056 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 5.115 s bmse000056 1 2 1 5.017 d bmse000056 1 3 1 4.44 d bmse000056 1 4 1 4.313 d bmse000056 1 5 1 4.041 dd bmse000056 1 6 1 3.853 d bmse000056 1 7 1 3.824 d bmse000056 1 8 1 3.868 m bmse000056 1 9 1 3.828 m bmse000056 1 10 1 3.618 t bmse000056 1 11 1 3.517 t bmse000056 1 12 1 3.407 m bmse000056 1 13 1 2.085 s bmse000056 1 14 1 2.046 s bmse000056 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 5.115 1 1 1 H25 bmse000056 1 2 1 5.017 1 1 1 H25 bmse000056 1 3 1 4.44 1 1 1 H22 bmse000056 1 4 1 4.313 1 1 1 H22 bmse000056 1 5 1 4.041 1 1 1 H24 bmse000056 1 6 1 3.853 1 1 1 H21 bmse000056 1 7 1 3.824 1 1 1 H24 bmse000056 1 8 1 3.868 1 1 1 H19 bmse000056 1 8 1 3.868 1 1 1 H20 bmse000056 1 9 1 3.828 1 1 1 H19 bmse000056 1 9 1 3.828 1 1 1 H20 bmse000056 1 10 1 3.618 1 1 1 H23 bmse000056 1 11 1 3.517 1 1 1 H23 bmse000056 1 12 1 3.407 1 1 1 H21 bmse000056 1 13 1 2.085 1 1 1 H16 bmse000056 1 13 1 2.085 1 1 1 H18 bmse000056 1 13 1 2.085 1 1 1 H17 bmse000056 1 14 1 2.046 1 1 1 H16 bmse000056 1 14 1 2.046 1 1 1 H18 bmse000056 1 14 1 2.046 1 1 1 H17 bmse000056 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000056 1 2 bmse000056 1 3 bmse000056 1 4 bmse000056 1 5 bmse000056 1 6 bmse000056 1 7 bmse000056 1 8 bmse000056 1 9 bmse000056 1 10 bmse000056 1 11 bmse000056 1 12 bmse000056 1 13 bmse000056 1 14 bmse000056 1 15 bmse000056 1 16 bmse000056 1 17 bmse000056 1 18 bmse000056 1 19 bmse000056 1 20 bmse000056 1 21 bmse000056 1 22 bmse000056 1 23 bmse000056 1 24 bmse000056 1 25 bmse000056 1 26 bmse000056 1 27 bmse000056 1 28 bmse000056 1 29 bmse000056 1 30 bmse000056 1 31 bmse000056 1 32 bmse000056 1 33 bmse000056 1 34 bmse000056 1 35 bmse000056 1 36 bmse000056 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 2.343 Height bmse000056 1 2 1.921 Height bmse000056 1 3 1.891 Height bmse000056 1 4 0.923 Height bmse000056 1 5 0.971 Height bmse000056 1 6 1.091 Height bmse000056 1 7 1.214 Height bmse000056 1 8 0.859 Height bmse000056 1 9 0.822 Height bmse000056 1 10 0.998 Height bmse000056 1 11 0.940 Height bmse000056 1 12 0.491 Height bmse000056 1 13 0.524 Height bmse000056 1 14 2.106 Height bmse000056 1 15 0.776 Height bmse000056 1 16 6.212 Height bmse000056 1 17 2.205 Height bmse000056 1 18 2.030 Height bmse000056 1 19 1.018 Height bmse000056 1 20 0.560 Height bmse000056 1 21 0.528 Height bmse000056 1 22 0.682 Height bmse000056 1 23 1.121 Height bmse000056 1 24 0.528 Height bmse000056 1 25 0.571 Height bmse000056 1 26 1.313 Height bmse000056 1 27 0.794 Height bmse000056 1 28 0.500 Height bmse000056 1 29 0.559 Height bmse000056 1 30 0.586 Height bmse000056 1 31 0.482 Height bmse000056 1 32 0.361 Height bmse000056 1 33 0.367 Height bmse000056 1 34 0.351 Height bmse000056 1 35 8.879 Height bmse000056 1 36 10.619 Height bmse000056 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 5.114 bmse000056 1 2 1 5.018 bmse000056 1 3 1 5.015 bmse000056 1 4 1 4.443 bmse000056 1 5 1 4.435 bmse000056 1 6 1 4.316 bmse000056 1 7 1 4.307 bmse000056 1 8 1 4.057 bmse000056 1 9 1 4.046 bmse000056 1 10 1 4.033 bmse000056 1 11 1 4.021 bmse000056 1 12 1 3.897 bmse000056 1 13 1 3.892 bmse000056 1 14 1 3.862 bmse000056 1 15 1 3.854 bmse000056 1 16 1 3.836 bmse000056 1 17 1 3.824 bmse000056 1 18 1 3.810 bmse000056 1 19 1 3.799 bmse000056 1 20 1 3.792 bmse000056 1 21 1 3.779 bmse000056 1 22 1 3.637 bmse000056 1 23 1 3.614 bmse000056 1 24 1 3.590 bmse000056 1 25 1 3.537 bmse000056 1 26 1 3.513 bmse000056 1 27 1 3.488 bmse000056 1 28 1 3.425 bmse000056 1 29 1 3.420 bmse000056 1 30 1 3.414 bmse000056 1 31 1 3.408 bmse000056 1 32 1 3.401 bmse000056 1 33 1 3.395 bmse000056 1 34 1 3.388 bmse000056 1 35 1 2.080 bmse000056 1 36 1 2.040 bmse000056 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 bmse000056 _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 bmse000056 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 bmse000056 2 2 $software_4 bmse000056 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000056 2 2 bmse000056 2 3 bmse000056 2 4 bmse000056 2 5 bmse000056 2 6 bmse000056 2 7 bmse000056 2 8 bmse000056 2 9 bmse000056 2 10 bmse000056 2 11 bmse000056 2 12 bmse000056 2 13 bmse000056 2 14 bmse000056 2 15 bmse000056 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 1 178.428 s bmse000056 2 2 1 177.501 ? bmse000056 2 3 1 95.825 ? bmse000056 2 4 1 95.689 ? bmse000056 2 5 1 79.04 ? bmse000056 2 6 1 74.753 ? bmse000056 2 7 1 74.692 ? bmse000056 2 8 1 71.56 ? bmse000056 2 9 1 69.462 ? bmse000056 2 10 1 69.188 ? bmse000056 2 11 1 63.076 ? bmse000056 2 12 1 56.782 ? bmse000056 2 13 1 55.915 ? bmse000056 2 14 1 24.747 ? bmse000056 2 15 1 24.61 ? bmse000056 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 1 178.428 1 1 1 C3 bmse000056 2 2 1 177.501 1 1 1 C3 bmse000056 2 3 1 95.825 1 1 1 C8 bmse000056 2 4 1 95.689 1 1 1 C8 bmse000056 2 5 1 79.04 1 1 1 C4 bmse000056 2 6 1 74.753 1 1 1 C7 bmse000056 2 7 1 74.692 1 1 1 C4 bmse000056 2 8 1 71.56 1 1 1 C7 bmse000056 2 9 1 69.462 1 1 1 C6 bmse000056 2 10 1 69.188 1 1 1 C6 bmse000056 2 11 1 63.076 1 1 1 C2 bmse000056 2 12 1 56.782 1 1 1 C5 bmse000056 2 13 1 55.915 1 1 1 C5 bmse000056 2 14 1 24.747 1 1 1 C1 bmse000056 2 15 1 24.61 1 1 1 C1 bmse000056 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000056 2 2 bmse000056 2 3 bmse000056 2 4 bmse000056 2 5 bmse000056 2 6 bmse000056 2 7 bmse000056 2 8 bmse000056 2 9 bmse000056 2 10 bmse000056 2 11 bmse000056 2 12 bmse000056 2 13 bmse000056 2 14 bmse000056 2 15 bmse000056 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 20.311 Height bmse000056 2 2 25.158 Height bmse000056 2 3 88.548 Height bmse000056 2 4 75.222 Height bmse000056 2 5 79.818 Height bmse000056 2 6 80.216 Height bmse000056 2 7 87.779 Height bmse000056 2 8 93.233 Height bmse000056 2 9 80.913 Height bmse000056 2 10 74.435 Height bmse000056 2 11 91.345 Height bmse000056 2 12 66.710 Height bmse000056 2 13 90.855 Height bmse000056 2 14 52.639 Height bmse000056 2 15 56.493 Height bmse000056 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 1 178.452 bmse000056 2 2 1 177.525 bmse000056 2 3 1 95.837 bmse000056 2 4 1 95.712 bmse000056 2 5 1 79.060 bmse000056 2 6 1 74.774 bmse000056 2 7 1 74.724 bmse000056 2 8 1 71.582 bmse000056 2 9 1 69.480 bmse000056 2 10 1 69.219 bmse000056 2 11 1 63.101 bmse000056 2 12 1 56.814 bmse000056 2 13 1 55.939 bmse000056 2 14 1 24.770 bmse000056 2 15 1 24.635 bmse000056 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 bmse000056 _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 bmse000056 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 bmse000056 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000056 3 2 bmse000056 3 3 bmse000056 3 4 bmse000056 3 5 bmse000056 3 6 bmse000056 3 7 bmse000056 3 8 bmse000056 3 9 bmse000056 3 10 bmse000056 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 95.822 s bmse000056 3 2 1 95.692 ? bmse000056 3 3 1 79.046 ? bmse000056 3 4 1 74.724 ? bmse000056 3 5 1 74.698 ? bmse000056 3 6 1 71.561 ? bmse000056 3 7 1 69.463 ? bmse000056 3 8 1 69.193 ? bmse000056 3 9 1 56.79 ? bmse000056 3 10 1 55.913 ? bmse000056 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 95.822 1 1 1 C8 bmse000056 3 2 1 95.692 1 1 1 C8 bmse000056 3 3 1 79.046 1 1 1 C4 bmse000056 3 4 1 74.724 1 1 1 C7 bmse000056 3 5 1 74.698 1 1 1 C4 bmse000056 3 6 1 71.561 1 1 1 C7 bmse000056 3 7 1 69.463 1 1 1 C6 bmse000056 3 8 1 69.193 1 1 1 C6 bmse000056 3 9 1 56.79 1 1 1 C5 bmse000056 3 10 1 55.913 1 1 1 C5 bmse000056 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 bmse000056 _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 bmse000056 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 bmse000056 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000056 4 2 bmse000056 4 3 bmse000056 4 4 bmse000056 4 5 bmse000056 4 6 bmse000056 4 7 bmse000056 4 8 bmse000056 4 9 bmse000056 4 10 bmse000056 4 11 bmse000056 4 12 bmse000056 4 13 bmse000056 4 14 bmse000056 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 95.822 positive s bmse000056 4 2 1 95.687 positive ? bmse000056 4 3 1 79.046 positive ? bmse000056 4 4 1 74.756 positive ? bmse000056 4 5 1 74.698 positive ? bmse000056 4 6 1 71.561 positive ? bmse000056 4 7 1 69.463 positive ? bmse000056 4 8 1 69.193 positive ? bmse000056 4 9 1 63.08 negative ? bmse000056 4 10 1 63.064 negative ? bmse000056 4 11 1 56.79 positive ? bmse000056 4 12 1 55.913 positive ? bmse000056 4 13 1 24.745 positive ? bmse000056 4 14 1 24.609 positive ? bmse000056 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 95.822 1 1 1 C8 bmse000056 4 2 1 95.687 1 1 1 C8 bmse000056 4 3 1 79.046 1 1 1 C4 bmse000056 4 4 1 74.756 1 1 1 C7 bmse000056 4 5 1 74.698 1 1 1 C4 bmse000056 4 6 1 71.561 1 1 1 C7 bmse000056 4 7 1 69.463 1 1 1 C6 bmse000056 4 8 1 69.193 1 1 1 C6 bmse000056 4 9 1 63.08 1 1 1 C2 bmse000056 4 10 1 63.064 1 1 1 C2 bmse000056 4 11 1 56.79 1 1 1 C5 bmse000056 4 12 1 55.913 1 1 1 C5 bmse000056 4 13 1 24.745 1 1 1 C1 bmse000056 4 14 1 24.609 1 1 1 C1 bmse000056 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 bmse000056 _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 bmse000056 5 2 C 13 'Full C' 8521.51682999574 bmse000056 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 bmse000056 5 3 $software_3 bmse000056 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000056 5 2 ? bmse000056 5 3 ? bmse000056 5 4 ? bmse000056 5 5 ? bmse000056 5 6 ? bmse000056 5 7 ? bmse000056 5 8 ? bmse000056 5 9 ? bmse000056 5 10 ? bmse000056 5 11 ? bmse000056 5 12 ? bmse000056 5 13 ? bmse000056 5 14 ? bmse000056 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 5.117 bmse000056 5 1 2 95.806 bmse000056 5 2 1 5.02 bmse000056 5 2 2 95.678 bmse000056 5 3 1 4.444 bmse000056 5 3 2 56.787 bmse000056 5 4 1 4.316 bmse000056 5 4 2 55.916 bmse000056 5 5 1 4.046 bmse000056 5 5 2 71.603 bmse000056 5 6 1 3.853 bmse000056 5 6 2 74.7 bmse000056 5 7 1 3.839 bmse000056 5 7 2 63.074 bmse000056 5 8 1 3.868 bmse000056 5 8 2 63.06 bmse000056 5 9 1 3.618 bmse000056 5 9 2 69.483 bmse000056 5 10 1 3.517 bmse000056 5 10 2 69.218 bmse000056 5 11 1 3.407 bmse000056 5 11 2 79.068 bmse000056 5 12 1 2.085 bmse000056 5 12 2 24.746 bmse000056 5 13 1 2.045 bmse000056 5 13 2 24.616 bmse000056 5 14 1 3.823 bmse000056 5 14 2 74.744 bmse000056 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 5.117 1 1 1 H25 ? bmse000056 5 1 2 95.806 1 1 1 C8 ? bmse000056 5 2 1 5.02 1 1 1 H25 'Long range coupling with peak(s) 3' bmse000056 5 2 2 95.678 1 1 1 C8 ? bmse000056 5 3 1 4.444 1 1 1 H22 'Long range coupling with peak(s) 2, 14' bmse000056 5 3 2 56.787 1 1 1 C5 ? bmse000056 5 4 1 4.316 1 1 1 H22 'Long range coupling with peak(s) 5' bmse000056 5 4 2 55.916 1 1 1 C5 ? bmse000056 5 5 1 4.046 1 1 1 H24 'Long range coupling with peak(s) 4, 9' bmse000056 5 5 2 71.603 1 1 1 C7 ? bmse000056 5 6 1 3.853 1 1 1 H21 'Long range coupling with peak(s) 9' bmse000056 5 6 2 74.7 1 1 1 C4 ? bmse000056 5 7 1 3.839 1 1 1 H19 'Long range coupling with peak(s) 11' bmse000056 5 7 1 3.839 1 1 1 H20 'Long range coupling with peak(s) 11' bmse000056 5 7 2 63.074 1 1 1 C2 ? bmse000056 5 8 1 3.868 1 1 1 H19 ? bmse000056 5 8 1 3.868 1 1 1 H20 ? bmse000056 5 8 2 63.06 1 1 1 C2 ? bmse000056 5 9 1 3.618 1 1 1 H23 'Long range coupling with peak(s) 5, 6' bmse000056 5 9 2 69.483 1 1 1 C6 ? bmse000056 5 10 1 3.517 1 1 1 H23 'Long range coupling with peak(s) 11, 14' bmse000056 5 10 2 69.218 1 1 1 C6 ? bmse000056 5 11 1 3.407 1 1 1 H21 'Long range coupling with peak(s) 7, 10' bmse000056 5 11 2 79.068 1 1 1 C4 ? bmse000056 5 12 1 2.085 1 1 1 H16 ? bmse000056 5 12 1 2.085 1 1 1 H18 ? bmse000056 5 12 1 2.085 1 1 1 H17 ? bmse000056 5 12 2 24.746 1 1 1 C1 ? bmse000056 5 13 1 2.045 1 1 1 H16 ? bmse000056 5 13 1 2.045 1 1 1 H18 ? bmse000056 5 13 1 2.045 1 1 1 H17 ? bmse000056 5 13 2 24.616 1 1 1 C1 ? bmse000056 5 14 1 3.823 1 1 1 H24 'Long range coupling with peak(s) 3, 10' bmse000056 5 14 2 74.744 1 1 1 C7 ? bmse000056 5 stop_ save_