data_bmse000057 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000057 _Entry.Title N_acetylneuraminic_acid _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/BMSE000057 _Entry.BMRB_internal_directory_name N_acetylneuraminic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000057 2 Ian Lewis ? bmse000057 3 Gareth Westler ? bmse000057 4 Mark Anderson E. bmse000057 5 John Markley L. bmse000057 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 bmse000057 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000057 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000057 '1H chemical shifts' 12 bmse000057 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000057 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000057 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000057 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000057 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000057 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000057 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000057 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000057 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000057 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000057 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000057 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 4 PDB IDs to Chem_comp_db_link' bmse000057 13 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000057 14 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000057 15 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000057 16 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000057 17 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000057 18 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000057 19 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000057 20 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164905 to database loop' bmse000057 21 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000057 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000057 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000057 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000057 _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. bmse000057 1 2 T. Barrett T. ? bmse000057 1 3 D. Benson D. A. bmse000057 1 4 S. Bryant S. H. bmse000057 1 5 K. Canese K. ? bmse000057 1 6 V. Chetvenin V. ? bmse000057 1 7 D. Church D. M. bmse000057 1 8 M. DiCuccio M. ? bmse000057 1 9 R. Edgar R. ? bmse000057 1 10 S. Federhen S. ? bmse000057 1 11 L. Geer L. Y. bmse000057 1 12 W. Helmberg W. ? bmse000057 1 13 Y. Kapustin Y. ? bmse000057 1 14 D. Kenton D. L. bmse000057 1 15 O. Khovayko O. ? bmse000057 1 16 D. Lipman D. J. bmse000057 1 17 T. Madden T. L. bmse000057 1 18 D. Maglott D. R. bmse000057 1 19 J. Ostell J. ? bmse000057 1 20 K. Pruitt K. D. bmse000057 1 21 G. Schuler G. D. bmse000057 1 22 L. Schriml L. M. bmse000057 1 23 E. Sequeira E. ? bmse000057 1 24 S. Sherry S. T. bmse000057 1 25 K. Sirotkin K. ? bmse000057 1 26 A. Souvorov A. ? bmse000057 1 27 G. Starchenko G. ? bmse000057 1 28 T. Suzek T. O. bmse000057 1 29 R. Tatusov R. ? bmse000057 1 30 T. Tatusova T. A. bmse000057 1 31 L. Bagner L. ? bmse000057 1 32 E. Yaschenko E. ? bmse000057 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000057 _Assembly.ID 1 _Assembly.Name 'N-Acetylneuraminic acid' _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_acetylneuraminic_acid 1 $N_acetylneuraminic_acid yes native no no bmse000057 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N_acetylneuraminic_acid _Entity.Sf_category entity _Entity.Sf_framecode N_acetylneuraminic_acid _Entity.Entry_ID bmse000057 _Entity.ID 1 _Entity.Name 'N-Acetylneuraminic acid' _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 bmse000057 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 bmse000057 _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_acetylneuraminic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000057 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 bmse000057 _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_acetylneuraminic_acid 'chemical synthesis' bmse000057 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 bmse000057 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'N-Acetylneuraminic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H19 N O9' _Chem_comp.Formula_weight 309.2698600000 _Chem_comp.Formula_mono_iso_wt_nat 309.105981214 _Chem_comp.Formula_mono_iso_wt_13C 320.14288443 _Chem_comp.Formula_mono_iso_wt_15N 310.103016107 _Chem_comp.Formula_mono_iso_wt_13C_15N 321.139919323 _Chem_comp.Image_file_name bmse000057.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000057.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-Acetylneuraminate synonym bmse000057 1 '5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid' synonym bmse000057 1 Neu5Ac synonym bmse000057 1 'N-Acetylneuraminic acid' synonym bmse000057 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/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 ; INCHI na na bmse000057 1 InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1 INCHI ALATIS 3.003 bmse000057 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 '(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid' IUPAC bmse000057 1 ; (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid ; IUPAC_TRADITIONAL bmse000057 1 ; (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid ; IUPAC_CAS bmse000057 1 ; (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid ; IUPAC_OPENEYE bmse000057 1 '(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid' IUPAC_SYSTEMATIC bmse000057 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](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O bmse000057 1 canonical CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O bmse000057 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 C9 C 6.0010 -0.1160 1 bmse000057 1 C7 C 6.8671 -0.6160 2 bmse000057 1 O21 O 6.0010 0.8840 3 bmse000057 1 C8 C 5.1350 -0.6160 4 bmse000057 1 C5 C 7.7331 -0.1160 5 bmse000057 1 N12 N 6.8671 -1.6160 6 bmse000057 1 C11 C 6.8671 1.3840 7 bmse000057 1 C6 C 4.2690 -0.1160 8 bmse000057 1 O17 O 5.1350 -1.6160 9 bmse000057 1 C2 C 7.7331 0.8840 10 bmse000057 1 O15 O 8.5991 -0.6160 11 bmse000057 1 C4 C 7.7331 -2.1160 12 bmse000057 1 C10 C 7.3671 2.2500 13 bmse000057 1 O20 O 6.3671 2.2500 14 bmse000057 1 C3 C 3.4030 -0.6160 15 bmse000057 1 O16 O 4.2690 0.8840 16 bmse000057 1 C1 C 7.7331 -3.1160 17 bmse000057 1 O14 O 8.5991 -1.6160 18 bmse000057 1 O18 O 8.3671 2.2500 19 bmse000057 1 O19 O 6.8671 3.1160 20 bmse000057 1 O13 O 2.5369 -0.1160 21 bmse000057 1 H33 H 5.3082 0.2840 22 bmse000057 1 H31 H 6.3301 -0.9260 23 bmse000057 1 H32 H 5.6719 -0.9260 24 bmse000057 1 H29 H 7.7331 -0.7360 25 bmse000057 1 H34 H 6.3301 -1.9260 26 bmse000057 1 H30 H 4.8059 0.1940 27 bmse000057 1 H38 H 4.5981 -1.9260 28 bmse000057 1 H25 H 8.3437 0.7763 29 bmse000057 1 H26 H 7.9451 1.4666 30 bmse000057 1 H36 H 9.1360 -0.3060 31 bmse000057 1 H40 H 5.7471 2.2500 32 bmse000057 1 H27 H 3.0044 -1.0910 33 bmse000057 1 H28 H 3.8015 -1.0910 34 bmse000057 1 H37 H 3.7321 1.1940 35 bmse000057 1 H23 H 7.1131 -3.1160 36 bmse000057 1 H24 H 7.7331 -3.7360 37 bmse000057 1 H22 H 8.3531 -3.1160 38 bmse000057 1 H39 H 8.6771 2.7869 39 bmse000057 1 H35 H 2.0000 -0.4260 40 bmse000057 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C9 C1 BMRB bmse000057 1 C7 C2 BMRB bmse000057 1 O21 O3 BMRB bmse000057 1 C8 C4 BMRB bmse000057 1 C5 C5 BMRB bmse000057 1 N12 N6 BMRB bmse000057 1 C11 C7 BMRB bmse000057 1 C6 C8 BMRB bmse000057 1 O17 O9 BMRB bmse000057 1 C2 C10 BMRB bmse000057 1 O15 O11 BMRB bmse000057 1 C4 C12 BMRB bmse000057 1 C10 C13 BMRB bmse000057 1 O20 O14 BMRB bmse000057 1 C3 C15 BMRB bmse000057 1 O16 O16 BMRB bmse000057 1 C1 C17 BMRB bmse000057 1 O14 O18 BMRB bmse000057 1 O18 O19 BMRB bmse000057 1 O19 O20 BMRB bmse000057 1 O13 O21 BMRB bmse000057 1 H33 H22 BMRB bmse000057 1 H31 H23 BMRB bmse000057 1 H32 H24 BMRB bmse000057 1 H29 H25 BMRB bmse000057 1 H34 H26 BMRB bmse000057 1 H30 H27 BMRB bmse000057 1 H38 H28 BMRB bmse000057 1 H25 H29 BMRB bmse000057 1 H26 H30 BMRB bmse000057 1 H36 H31 BMRB bmse000057 1 H40 H32 BMRB bmse000057 1 H27 H33 BMRB bmse000057 1 H28 H34 BMRB bmse000057 1 H37 H35 BMRB bmse000057 1 H23 H36 BMRB bmse000057 1 H24 H37 BMRB bmse000057 1 H22 H38 BMRB bmse000057 1 H39 H39 BMRB bmse000057 1 H35 H40 BMRB bmse000057 1 C9 C9 ALATIS bmse000057 1 C7 C7 ALATIS bmse000057 1 O21 O21 ALATIS bmse000057 1 C8 C8 ALATIS bmse000057 1 C5 C5 ALATIS bmse000057 1 N12 N12 ALATIS bmse000057 1 C11 C11 ALATIS bmse000057 1 C6 C6 ALATIS bmse000057 1 O17 O17 ALATIS bmse000057 1 C2 C2 ALATIS bmse000057 1 O15 O15 ALATIS bmse000057 1 C4 C4 ALATIS bmse000057 1 C10 C10 ALATIS bmse000057 1 O20 O20 ALATIS bmse000057 1 C3 C3 ALATIS bmse000057 1 O16 O16 ALATIS bmse000057 1 C1 C1 ALATIS bmse000057 1 O14 O14 ALATIS bmse000057 1 O18 O18 ALATIS bmse000057 1 O19 O19 ALATIS bmse000057 1 O13 O13 ALATIS bmse000057 1 H33 H33 ALATIS bmse000057 1 H31 H31 ALATIS bmse000057 1 H32 H32 ALATIS bmse000057 1 H29 H29 ALATIS bmse000057 1 H34 H34 ALATIS bmse000057 1 H30 H30 ALATIS bmse000057 1 H38 H38 ALATIS bmse000057 1 H25 H25 ALATIS bmse000057 1 H26 H26 ALATIS bmse000057 1 H36 H36 ALATIS bmse000057 1 H40 H40 ALATIS bmse000057 1 H27 H27 ALATIS bmse000057 1 H28 H28 ALATIS bmse000057 1 H37 H37 ALATIS bmse000057 1 H23 H23 ALATIS bmse000057 1 H24 H24 ALATIS bmse000057 1 H22 H22 ALATIS bmse000057 1 H39 H39 ALATIS bmse000057 1 H35 H35 ALATIS bmse000057 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 C9 C7 bmse000057 1 2 covalent SING C9 O21 bmse000057 1 3 covalent SING C9 C8 bmse000057 1 4 covalent SING C9 H33 bmse000057 1 5 covalent SING C7 C5 bmse000057 1 6 covalent SING C7 N12 bmse000057 1 7 covalent SING C7 H31 bmse000057 1 8 covalent SING O21 C11 bmse000057 1 9 covalent SING C8 C6 bmse000057 1 10 covalent SING C8 O17 bmse000057 1 11 covalent SING C8 H32 bmse000057 1 12 covalent SING C5 C2 bmse000057 1 13 covalent SING C5 O15 bmse000057 1 14 covalent SING C5 H29 bmse000057 1 15 covalent SING N12 C4 bmse000057 1 16 covalent SING N12 H34 bmse000057 1 17 covalent SING C11 C2 bmse000057 1 18 covalent SING C11 C10 bmse000057 1 19 covalent SING C11 O20 bmse000057 1 20 covalent SING C6 C3 bmse000057 1 21 covalent SING C6 O16 bmse000057 1 22 covalent SING C6 H30 bmse000057 1 23 covalent SING O17 H38 bmse000057 1 24 covalent SING C2 H25 bmse000057 1 25 covalent SING C2 H26 bmse000057 1 26 covalent SING O15 H36 bmse000057 1 27 covalent SING C4 C1 bmse000057 1 28 covalent DOUB C4 O14 bmse000057 1 29 covalent SING C10 O18 bmse000057 1 30 covalent DOUB C10 O19 bmse000057 1 31 covalent SING O20 H40 bmse000057 1 32 covalent SING C3 O13 bmse000057 1 33 covalent SING C3 H27 bmse000057 1 34 covalent SING C3 H28 bmse000057 1 35 covalent SING O16 H37 bmse000057 1 36 covalent SING C1 H23 bmse000057 1 37 covalent SING C1 H24 bmse000057 1 38 covalent SING C1 H22 bmse000057 1 39 covalent SING O18 H39 bmse000057 1 40 covalent SING O13 H35 bmse000057 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 85164905 sid 'N-Acetylneuraminic acid' 'matching entry' bmse000057 1 no PubChem 3568 sid 'N-Acetylneuraminic acid' 'matching entry' bmse000057 1 no PubChem 439197 cid 'N-Acetylneuraminic acid' 'matching entry' bmse000057 1 no KEGG C00270 'compound ID' 'N-Acetylneuraminic acid' 'matching entry' bmse000057 1 no 'CAS Registry' 131-48-6 'registry number' 'N-Acetylneuraminic acid' 'matching entry' bmse000057 1 no CHEBI 17012 ? 'N-Acetylneuraminic acid' 'matching entry' bmse000057 1 no PDB NAN 'Chemical Component' 'N-Acetylneuraminic acid' 'matching entry' bmse000057 1 no PDB SI2 'Chemical Component' 'N-Acetylneuraminic acid' 'matching entry' bmse000057 1 no PDB SIA 'Chemical Component' 'N-Acetylneuraminic acid' 'matching entry' bmse000057 1 no PDB SLB 'Chemical Component' 'N-Acetylneuraminic acid' 'matching entry' bmse000057 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 bmse000057 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000057 _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-Acetylneuraminate 'natural abundance' 1 $N_acetylneuraminic_acid Solute 100 mM Sigma 'N-Acetylneuraminic acid Type IV-S' a0812 bmse000057 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000057 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000057 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000057 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000057 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 bmse000057 _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 bmse000057 1 temperature 298 K bmse000057 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000057 _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' bmse000057 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000057 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000057 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000057 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000057 2 Processing bmse000057 2 'Data analysis' bmse000057 2 'Peak picking' bmse000057 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000057 _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' bmse000057 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000057 3 'Peak picking' bmse000057 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000057 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000057 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000057 4 'Peak picking' bmse000057 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 bmse000057 _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 bmse000057 _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 bmse000057 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000057 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000057 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000057 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000057 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000057 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' bmse000057 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000057 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000057 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000057 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000057 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000057 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000057 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000057 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000057 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000057 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000057 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000057 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000057 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000057 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000057 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000057 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000057 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000057 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 bmse000057 _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 bmse000057 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000057 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 bmse000057 _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 bmse000057 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000057 1 3 '1D 13C' 1 $sample_1 bmse000057 1 4 '1D DEPT90' 1 $sample_1 bmse000057 1 5 '1D DEPT135' 1 $sample_1 bmse000057 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000057 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 bmse000057 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 C9 C 13 72.909 1 C1 ? bmse000057 1 2 1 1 1 C7 C 13 54.968 1 C2 ? bmse000057 1 3 1 1 1 C8 C 13 71.251 1 C4 ? bmse000057 1 4 1 1 1 C5 C 13 70.005 1 C5 ? bmse000057 1 5 1 1 1 C11 C 13 99.105 1 C7 'Theoretical calculations used for assignment' bmse000057 1 6 1 1 1 C6 C 13 73.015 1 C8 ? bmse000057 1 7 1 1 1 C2 C 13 42.09 1 C10 'Theoretical calculations used for assignment' bmse000057 1 8 1 1 1 C3 C 13 66.006 1 C15 ? bmse000057 1 9 1 1 1 C1 C 13 24.819 1 C17 ? bmse000057 1 10 1 1 1 H33 H 1 3.978 1 H22 ? bmse000057 1 11 1 1 1 H31 H 1 3.903 1 H23 ? bmse000057 1 12 1 1 1 H32 H 1 3.503 1 H24 ? bmse000057 1 13 1 1 1 H29 H 1 4.019 1 H25 ? bmse000057 1 14 1 1 1 H30 H 1 3.752 1 H27 ? bmse000057 1 15 1 1 1 H25 H 1 2.009 1 H29 ? bmse000057 1 16 1 1 1 H26 H 1 2.009 1 H30 ? bmse000057 1 17 1 1 1 H27 H 1 3.718 1 H33 ? bmse000057 1 18 1 1 1 H28 H 1 3.718 1 H34 ? bmse000057 1 19 1 1 1 H23 H 1 2.045 1 H36 ? bmse000057 1 20 1 1 1 H24 H 1 2.045 1 H37 ? bmse000057 1 21 1 1 1 H22 H 1 2.045 1 H38 ? bmse000057 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 bmse000057 _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 bmse000057 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 bmse000057 1 2 $software_4 bmse000057 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000057 1 2 bmse000057 1 3 bmse000057 1 4 bmse000057 1 5 bmse000057 1 6 bmse000057 1 7 bmse000057 1 8 bmse000057 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 4.019 t bmse000057 1 2 1 3.978 d bmse000057 1 3 1 3.903 t bmse000057 1 4 1 3.718 dm bmse000057 1 5 1 3.752 t bmse000057 1 6 1 3.503 d bmse000057 1 7 1 2.009 dm bmse000057 1 8 1 2.045 s bmse000057 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 4.019 1 1 1 H29 bmse000057 1 2 1 3.978 1 1 1 H33 bmse000057 1 3 1 3.903 1 1 1 H31 bmse000057 1 4 1 3.718 1 1 1 H27 bmse000057 1 4 1 3.718 1 1 1 H28 bmse000057 1 5 1 3.752 1 1 1 H30 bmse000057 1 6 1 3.503 1 1 1 H32 bmse000057 1 7 1 2.009 1 1 1 H25 bmse000057 1 7 1 2.009 1 1 1 H26 bmse000057 1 8 1 2.045 1 1 1 H23 bmse000057 1 8 1 2.045 1 1 1 H24 bmse000057 1 8 1 2.045 1 1 1 H22 bmse000057 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000057 1 2 bmse000057 1 3 bmse000057 1 4 bmse000057 1 5 bmse000057 1 6 bmse000057 1 7 bmse000057 1 8 bmse000057 1 9 bmse000057 1 10 bmse000057 1 11 bmse000057 1 12 bmse000057 1 13 bmse000057 1 14 bmse000057 1 15 bmse000057 1 16 bmse000057 1 17 bmse000057 1 18 bmse000057 1 19 bmse000057 1 20 bmse000057 1 21 bmse000057 1 22 bmse000057 1 23 bmse000057 1 24 bmse000057 1 25 bmse000057 1 26 bmse000057 1 27 bmse000057 1 28 bmse000057 1 29 bmse000057 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.186 Height bmse000057 1 2 0.199 Height bmse000057 1 3 0.400 Height bmse000057 1 4 0.407 Height bmse000057 1 5 0.711 Height bmse000057 1 6 1.124 Height bmse000057 1 7 0.665 Height bmse000057 1 8 0.664 Height bmse000057 1 9 0.262 Height bmse000057 1 10 0.528 Height bmse000057 1 11 0.659 Height bmse000057 1 12 0.278 Height bmse000057 1 13 0.519 Height bmse000057 1 14 0.359 Height bmse000057 1 15 0.539 Height bmse000057 1 16 0.467 Height bmse000057 1 17 0.473 Height bmse000057 1 18 0.370 Height bmse000057 1 19 0.084 Height bmse000057 1 20 0.871 Height bmse000057 1 21 0.704 Height bmse000057 1 22 0.373 Height bmse000057 1 23 0.405 Height bmse000057 1 24 0.474 Height bmse000057 1 25 0.443 Height bmse000057 1 26 4.955 Height bmse000057 1 27 0.402 Height bmse000057 1 28 0.653 Height bmse000057 1 29 0.340 Height bmse000057 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 4.046 bmse000057 1 2 1 4.034 bmse000057 1 3 1 4.020 bmse000057 1 4 1 4.008 bmse000057 1 5 1 3.985 bmse000057 1 6 1 3.960 bmse000057 1 7 1 3.924 bmse000057 1 8 1 3.899 bmse000057 1 9 1 3.873 bmse000057 1 10 1 3.843 bmse000057 1 11 1 3.815 bmse000057 1 12 1 3.770 bmse000057 1 13 1 3.748 bmse000057 1 14 1 3.730 bmse000057 1 15 1 3.621 bmse000057 1 16 1 3.605 bmse000057 1 17 1 3.592 bmse000057 1 18 1 3.575 bmse000057 1 19 1 3.538 bmse000057 1 20 1 3.510 bmse000057 1 21 1 3.487 bmse000057 1 22 1 2.226 bmse000057 1 23 1 2.214 bmse000057 1 24 1 2.193 bmse000057 1 25 1 2.182 bmse000057 1 26 1 2.041 bmse000057 1 27 1 1.841 bmse000057 1 28 1 1.811 bmse000057 1 29 1 1.780 bmse000057 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 bmse000057 _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 bmse000057 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 bmse000057 2 2 $software_4 bmse000057 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000057 2 2 bmse000057 2 3 bmse000057 2 4 bmse000057 2 5 bmse000057 2 6 bmse000057 2 7 bmse000057 2 8 bmse000057 2 9 bmse000057 2 10 bmse000057 2 11 bmse000057 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 1 179.488 s bmse000057 2 2 1 177.466 ? bmse000057 2 3 1 99.105 ? bmse000057 2 4 1 73.015 ? bmse000057 2 5 1 72.909 ? bmse000057 2 6 1 71.251 ? bmse000057 2 7 1 70.005 ? bmse000057 2 8 1 66.006 ? bmse000057 2 9 1 54.968 ? bmse000057 2 10 1 42.09 ? bmse000057 2 11 1 24.819 ? bmse000057 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 3 1 99.105 1 1 1 C11 bmse000057 2 4 1 73.015 1 1 1 C6 bmse000057 2 5 1 72.909 1 1 1 C9 bmse000057 2 6 1 71.251 1 1 1 C8 bmse000057 2 7 1 70.005 1 1 1 C5 bmse000057 2 8 1 66.006 1 1 1 C3 bmse000057 2 9 1 54.968 1 1 1 C7 bmse000057 2 10 1 42.09 1 1 1 C2 bmse000057 2 11 1 24.819 1 1 1 C1 bmse000057 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000057 2 2 bmse000057 2 3 bmse000057 2 4 bmse000057 2 5 bmse000057 2 6 bmse000057 2 7 bmse000057 2 8 bmse000057 2 9 bmse000057 2 10 bmse000057 2 11 bmse000057 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 32.242 Height bmse000057 2 2 47.213 Height bmse000057 2 3 58.736 Height bmse000057 2 4 99.860 Height bmse000057 2 5 85.153 Height bmse000057 2 6 84.442 Height bmse000057 2 7 76.915 Height bmse000057 2 8 82.261 Height bmse000057 2 9 98.491 Height bmse000057 2 10 68.772 Height bmse000057 2 11 87.940 Height bmse000057 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 1 179.520 bmse000057 2 2 1 177.489 bmse000057 2 3 1 99.127 bmse000057 2 4 1 73.027 bmse000057 2 5 1 72.919 bmse000057 2 6 1 71.284 bmse000057 2 7 1 70.028 bmse000057 2 8 1 66.026 bmse000057 2 9 1 54.991 bmse000057 2 10 1 42.112 bmse000057 2 11 1 24.841 bmse000057 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 bmse000057 _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 bmse000057 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 bmse000057 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000057 3 2 bmse000057 3 3 bmse000057 3 4 bmse000057 3 5 bmse000057 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 73.011 s bmse000057 3 2 1 72.907 ? bmse000057 3 3 1 71.261 ? bmse000057 3 4 1 70.004 ? bmse000057 3 5 1 54.968 ? bmse000057 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 73.011 1 1 1 C6 bmse000057 3 2 1 72.907 1 1 1 C9 bmse000057 3 3 1 71.261 1 1 1 C8 bmse000057 3 4 1 70.004 1 1 1 C5 bmse000057 3 5 1 54.968 1 1 1 C7 bmse000057 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 bmse000057 _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 bmse000057 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 bmse000057 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000057 4 2 bmse000057 4 3 bmse000057 4 4 bmse000057 4 5 bmse000057 4 6 bmse000057 4 7 bmse000057 4 8 bmse000057 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 73.011 positive s bmse000057 4 2 1 72.907 positive ? bmse000057 4 3 1 71.261 positive ? bmse000057 4 4 1 70.004 positive ? bmse000057 4 5 1 66.005 negative ? bmse000057 4 6 1 54.968 positive ? bmse000057 4 7 1 42.087 negative ? bmse000057 4 8 1 24.818 positive ? bmse000057 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 73.011 1 1 1 C6 bmse000057 4 2 1 72.907 1 1 1 C9 bmse000057 4 3 1 71.261 1 1 1 C8 bmse000057 4 4 1 70.004 1 1 1 C5 bmse000057 4 5 1 66.005 1 1 1 C3 bmse000057 4 6 1 54.968 1 1 1 C7 bmse000057 4 7 1 42.087 1 1 1 C2 bmse000057 4 8 1 24.818 1 1 1 C1 bmse000057 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 bmse000057 _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 bmse000057 5 2 C 13 'Full C' 5976.39324667563 bmse000057 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 bmse000057 5 3 $software_3 bmse000057 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000057 5 2 ? bmse000057 5 3 ? bmse000057 5 4 ? bmse000057 5 5 ? bmse000057 5 6 ? bmse000057 5 7 ? bmse000057 5 8 ? bmse000057 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 4.018 bmse000057 5 1 2 70.015 bmse000057 5 2 1 3.978 bmse000057 5 2 2 72.911 bmse000057 5 3 1 3.903 bmse000057 5 3 2 54.982 bmse000057 5 4 1 3.752 bmse000057 5 4 2 73.042 bmse000057 5 5 1 3.72 bmse000057 5 5 2 66.031 bmse000057 5 6 1 3.503 bmse000057 5 6 2 71.292 bmse000057 5 7 1 2.045 bmse000057 5 7 2 24.835 bmse000057 5 8 1 2.011 bmse000057 5 8 2 42.102 bmse000057 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 4.018 1 1 1 H29 'Long range coupling with peak(s) 3, 8' bmse000057 5 1 2 70.015 1 1 1 C5 ? bmse000057 5 2 1 3.978 1 1 1 H33 'Long range coupling with peak(s) 3' bmse000057 5 2 2 72.911 1 1 1 C9 ? bmse000057 5 3 1 3.903 1 1 1 H31 'Long range coupling with peak(s) 1, 2' bmse000057 5 3 2 54.982 1 1 1 C7 ? bmse000057 5 4 1 3.752 1 1 1 H30 'Long range coupling with peak(s) 5, 6' bmse000057 5 4 2 73.042 1 1 1 C6 ? bmse000057 5 5 1 3.72 1 1 1 H27 'Long range coupling with peak(s) 4' bmse000057 5 5 1 3.72 1 1 1 H28 'Long range coupling with peak(s) 4' bmse000057 5 5 2 66.031 1 1 1 C3 ? bmse000057 5 6 1 3.503 1 1 1 H32 'Long range coupling with peak(s) 4' bmse000057 5 6 2 71.292 1 1 1 C8 ? bmse000057 5 7 1 2.045 1 1 1 H23 ? bmse000057 5 7 1 2.045 1 1 1 H24 ? bmse000057 5 7 1 2.045 1 1 1 H22 ? bmse000057 5 7 2 24.835 1 1 1 C1 ? bmse000057 5 8 1 2.011 1 1 1 H25 'Long range coupling with peak(s) 1' bmse000057 5 8 1 2.011 1 1 1 H26 'Long range coupling with peak(s) 1' bmse000057 5 8 2 42.102 1 1 1 C2 ? bmse000057 5 stop_ save_