data_bmse000233 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000233 _Entry.Title melibiose _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/BMSE000233 _Entry.BMRB_internal_directory_name melibiose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000233 2 Ian Lewis ? bmse000233 3 Francisca Jofre ? bmse000233 4 Mark Anderson E. bmse000233 5 John Markley L. bmse000233 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 bmse000233 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000233 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000233 '1H chemical shifts' 10 bmse000233 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' bmse000233 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000233 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000233 4 . . 2007-10-24 2006-02-23 update Author 'Assignments provided by Francisca Jofre' bmse000233 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000233 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000233 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000233 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000233 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000233 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000233 11 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000233 12 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000233 13 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000233 14 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000233 15 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000233 16 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from alpha-D (+) Melibiose for database consistency' bmse000233 17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000233 18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 111677735 to database loop' bmse000233 19 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000233 20 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000233 21 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000233 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000233 _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. bmse000233 1 2 T. Barrett T. ? bmse000233 1 3 D. Benson D. A. bmse000233 1 4 S. Bryant S. H. bmse000233 1 5 K. Canese K. ? bmse000233 1 6 V. Chetvenin V. ? bmse000233 1 7 D. Church D. M. bmse000233 1 8 M. DiCuccio M. ? bmse000233 1 9 R. Edgar R. ? bmse000233 1 10 S. Federhen S. ? bmse000233 1 11 L. Geer L. Y. bmse000233 1 12 W. Helmberg W. ? bmse000233 1 13 Y. Kapustin Y. ? bmse000233 1 14 D. Kenton D. L. bmse000233 1 15 O. Khovayko O. ? bmse000233 1 16 D. Lipman D. J. bmse000233 1 17 T. Madden T. L. bmse000233 1 18 D. Maglott D. R. bmse000233 1 19 J. Ostell J. ? bmse000233 1 20 K. Pruitt K. D. bmse000233 1 21 G. Schuler G. D. bmse000233 1 22 L. Schriml L. M. bmse000233 1 23 E. Sequeira E. ? bmse000233 1 24 S. Sherry S. T. bmse000233 1 25 K. Sirotkin K. ? bmse000233 1 26 A. Souvorov A. ? bmse000233 1 27 G. Starchenko G. ? bmse000233 1 28 T. Suzek T. O. bmse000233 1 29 R. Tatusov R. ? bmse000233 1 30 T. Tatusova T. A. bmse000233 1 31 L. Bagner L. ? bmse000233 1 32 E. Yaschenko E. ? bmse000233 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000233 _Assembly.ID 1 _Assembly.Name Melibiose _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 melibiose 1 $melibiose yes native no no bmse000233 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_melibiose _Entity.Sf_category entity _Entity.Sf_framecode melibiose _Entity.Entry_ID bmse000233 _Entity.ID 1 _Entity.Name 'alpha-D (+) Melibiose' _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 bmse000233 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 bmse000233 _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 $melibiose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000233 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 bmse000233 _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 $melibiose 'chemical synthesis' bmse000233 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 bmse000233 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Melibiose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H22 O11' _Chem_comp.Formula_weight 342.2964800000 _Chem_comp.Formula_mono_iso_wt_nat 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C 354.156469603 _Chem_comp.Formula_mono_iso_wt_15N 342.116211549 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.156469603 _Chem_comp.Image_file_name bmse000233.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000233.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 'Melibiose, pure' synonym bmse000233 1 Melibiose synonym bmse000233 1 D-Melibiose synonym bmse000233 1 MELIBIOSE synonym bmse000233 1 D-Gal-alpha1->6D-Glucose synonym bmse000233 1 'D-Glucose, 6-O-alpha-D-galactopyranosyl-' synonym bmse000233 1 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose synonym bmse000233 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/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 ; INCHI na na bmse000233 1 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1 INCHI ALATIS 3.003 bmse000233 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol ; IUPAC bmse000233 1 ; (2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol ; IUPAC_TRADITIONAL bmse000233 1 ; (2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol ; IUPAC_CAS bmse000233 1 ; (2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol ; IUPAC_OPENEYE bmse000233 1 ; (2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol ; IUPAC_SYSTEMATIC bmse000233 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O bmse000233 1 canonical C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O bmse000233 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 C12 C 5.1350 -1.0000 1 bmse000233 1 O23 O 4.2690 -0.5000 2 bmse000233 1 O21 O 6.0010 -0.5000 3 bmse000233 1 C10 C 5.1350 -2.0000 4 bmse000233 1 C3 C 3.4030 -1.0000 5 bmse000233 1 C2 C 6.0010 0.5000 6 bmse000233 1 C8 C 4.2690 -2.5000 7 bmse000233 1 O19 O 6.0010 -2.5000 8 bmse000233 1 C5 C 3.4030 -2.0000 9 bmse000233 1 C1 C 2.5369 -0.5000 10 bmse000233 1 C4 C 6.8671 1.0000 11 bmse000233 1 O17 O 4.2690 -3.5000 12 bmse000233 1 O14 O 2.5369 -2.5000 13 bmse000233 1 O13 O 2.5369 0.5000 14 bmse000233 1 C6 C 7.7331 0.5000 15 bmse000233 1 O22 O 6.8671 2.0000 16 bmse000233 1 C7 C 8.5991 1.0000 17 bmse000233 1 O15 O 7.7331 -0.5000 18 bmse000233 1 C11 C 7.7331 2.5000 19 bmse000233 1 C9 C 8.5991 2.0000 20 bmse000233 1 O16 O 9.4651 0.5000 21 bmse000233 1 O20 O 7.7331 3.5000 22 bmse000233 1 O18 O 9.4651 2.5000 23 bmse000233 1 H37 H 5.6719 -1.3100 24 bmse000233 1 H35 H 5.1350 -2.6200 25 bmse000233 1 H28 H 3.4030 -0.3800 26 bmse000233 1 H26 H 5.7890 1.0826 27 bmse000233 1 H27 H 5.3905 0.3923 28 bmse000233 1 H33 H 4.8059 -2.8100 29 bmse000233 1 H44 H 6.5380 -2.1900 30 bmse000233 1 H30 H 3.4030 -2.6200 31 bmse000233 1 H24 H 1.9264 -0.3923 32 bmse000233 1 H25 H 2.3249 -1.0826 33 bmse000233 1 H29 H 6.3301 1.3100 34 bmse000233 1 H42 H 3.7321 -3.8100 35 bmse000233 1 H39 H 2.0000 -2.1900 36 bmse000233 1 H38 H 2.0000 0.8100 37 bmse000233 1 H31 H 8.2700 0.1900 38 bmse000233 1 H32 H 8.5991 0.3800 39 bmse000233 1 H40 H 8.2700 -0.8100 40 bmse000233 1 H36 H 8.2700 2.8100 41 bmse000233 1 H34 H 8.5991 2.6200 42 bmse000233 1 H41 H 10.0021 0.8100 43 bmse000233 1 H45 H 7.1962 3.8100 44 bmse000233 1 H43 H 9.4651 3.1200 45 bmse000233 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C12 C1 BMRB bmse000233 1 O23 O2 BMRB bmse000233 1 O21 O3 BMRB bmse000233 1 C10 C4 BMRB bmse000233 1 C3 C5 BMRB bmse000233 1 C2 C6 BMRB bmse000233 1 C8 C7 BMRB bmse000233 1 O19 O8 BMRB bmse000233 1 C5 C9 BMRB bmse000233 1 C1 C10 BMRB bmse000233 1 C4 C11 BMRB bmse000233 1 O17 O12 BMRB bmse000233 1 O14 O13 BMRB bmse000233 1 O13 O14 BMRB bmse000233 1 C6 C15 BMRB bmse000233 1 O22 O16 BMRB bmse000233 1 C7 C17 BMRB bmse000233 1 O15 O18 BMRB bmse000233 1 C11 C19 BMRB bmse000233 1 C9 C20 BMRB bmse000233 1 O16 O21 BMRB bmse000233 1 O20 O22 BMRB bmse000233 1 O18 O23 BMRB bmse000233 1 H37 H24 BMRB bmse000233 1 H35 H25 BMRB bmse000233 1 H28 H26 BMRB bmse000233 1 H26 H27 BMRB bmse000233 1 H27 H28 BMRB bmse000233 1 H33 H29 BMRB bmse000233 1 H44 H30 BMRB bmse000233 1 H30 H31 BMRB bmse000233 1 H24 H32 BMRB bmse000233 1 H25 H33 BMRB bmse000233 1 H29 H34 BMRB bmse000233 1 H42 H35 BMRB bmse000233 1 H39 H36 BMRB bmse000233 1 H38 H37 BMRB bmse000233 1 H31 H38 BMRB bmse000233 1 H32 H39 BMRB bmse000233 1 H40 H40 BMRB bmse000233 1 H36 H41 BMRB bmse000233 1 H34 H42 BMRB bmse000233 1 H41 H43 BMRB bmse000233 1 H45 H44 BMRB bmse000233 1 H43 H45 BMRB bmse000233 1 C12 C12 ALATIS bmse000233 1 O23 O23 ALATIS bmse000233 1 O21 O21 ALATIS bmse000233 1 C10 C10 ALATIS bmse000233 1 C3 C3 ALATIS bmse000233 1 C2 C2 ALATIS bmse000233 1 C8 C8 ALATIS bmse000233 1 O19 O19 ALATIS bmse000233 1 C5 C5 ALATIS bmse000233 1 C1 C1 ALATIS bmse000233 1 C4 C4 ALATIS bmse000233 1 O17 O17 ALATIS bmse000233 1 O14 O14 ALATIS bmse000233 1 O13 O13 ALATIS bmse000233 1 C6 C6 ALATIS bmse000233 1 O22 O22 ALATIS bmse000233 1 C7 C7 ALATIS bmse000233 1 O15 O15 ALATIS bmse000233 1 C11 C11 ALATIS bmse000233 1 C9 C9 ALATIS bmse000233 1 O16 O16 ALATIS bmse000233 1 O20 O20 ALATIS bmse000233 1 O18 O18 ALATIS bmse000233 1 H37 H37 ALATIS bmse000233 1 H35 H35 ALATIS bmse000233 1 H28 H28 ALATIS bmse000233 1 H26 H26 ALATIS bmse000233 1 H27 H27 ALATIS bmse000233 1 H33 H33 ALATIS bmse000233 1 H44 H44 ALATIS bmse000233 1 H30 H30 ALATIS bmse000233 1 H24 H24 ALATIS bmse000233 1 H25 H25 ALATIS bmse000233 1 H29 H29 ALATIS bmse000233 1 H42 H42 ALATIS bmse000233 1 H39 H39 ALATIS bmse000233 1 H38 H38 ALATIS bmse000233 1 H31 H31 ALATIS bmse000233 1 H32 H32 ALATIS bmse000233 1 H40 H40 ALATIS bmse000233 1 H36 H36 ALATIS bmse000233 1 H34 H34 ALATIS bmse000233 1 H41 H41 ALATIS bmse000233 1 H45 H45 ALATIS bmse000233 1 H43 H43 ALATIS bmse000233 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 C12 O23 bmse000233 1 2 covalent SING C12 O21 bmse000233 1 3 covalent SING C12 C10 bmse000233 1 4 covalent SING C12 H37 bmse000233 1 5 covalent SING O23 C3 bmse000233 1 6 covalent SING O21 C2 bmse000233 1 7 covalent SING C10 C8 bmse000233 1 8 covalent SING C10 O19 bmse000233 1 9 covalent SING C10 H35 bmse000233 1 10 covalent SING C3 C5 bmse000233 1 11 covalent SING C3 C1 bmse000233 1 12 covalent SING C3 H28 bmse000233 1 13 covalent SING C4 C2 bmse000233 1 14 covalent SING C2 H26 bmse000233 1 15 covalent SING C2 H27 bmse000233 1 16 covalent SING C8 C5 bmse000233 1 17 covalent SING C8 O17 bmse000233 1 18 covalent SING C8 H33 bmse000233 1 19 covalent SING O19 H44 bmse000233 1 20 covalent SING C5 O14 bmse000233 1 21 covalent SING C5 H30 bmse000233 1 22 covalent SING C1 O13 bmse000233 1 23 covalent SING C1 H24 bmse000233 1 24 covalent SING C1 H25 bmse000233 1 25 covalent SING C4 C6 bmse000233 1 26 covalent SING C4 O22 bmse000233 1 27 covalent SING C4 H29 bmse000233 1 28 covalent SING O17 H42 bmse000233 1 29 covalent SING O14 H39 bmse000233 1 30 covalent SING O13 H38 bmse000233 1 31 covalent SING C6 C7 bmse000233 1 32 covalent SING C6 O15 bmse000233 1 33 covalent SING C6 H31 bmse000233 1 34 covalent SING O22 C11 bmse000233 1 35 covalent SING C7 C9 bmse000233 1 36 covalent SING C7 O16 bmse000233 1 37 covalent SING C7 H32 bmse000233 1 38 covalent SING O15 H40 bmse000233 1 39 covalent SING C11 C9 bmse000233 1 40 covalent SING C11 O20 bmse000233 1 41 covalent SING C11 H36 bmse000233 1 42 covalent SING C9 O18 bmse000233 1 43 covalent SING C9 H34 bmse000233 1 44 covalent SING O16 H41 bmse000233 1 45 covalent SING O20 H45 bmse000233 1 46 covalent SING O18 H43 bmse000233 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 111677735 sid Melibiose 'matching entry' bmse000233 1 no PubChem 154763 sid Melibiose 'matching entry' bmse000233 1 no PubChem 11458 cid Melibiose 'matching entry' bmse000233 1 no PubChem 7769 sid Melibiose 'matching entry' bmse000233 1 no KEGG C05402 'compound ID' Melibiose 'matching entry' bmse000233 1 no 'CAS Registry' 585-99-9 'registry number' Melibiose 'matching entry' bmse000233 1 no CHEBI 28053 ? Melibiose 'matching entry' bmse000233 1 no NSC 2028 ? Melibiose 'matching entry' bmse000233 1 no EINECS 209-568-6 ? Melibiose 'matching entry' bmse000233 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 bmse000233 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000233 _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 Melibiose 'natural abundance' 1 $melibiose Solute 100 mM MANN 'alpha-D (+) Melibiose monohydrate' 1152 bmse000233 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000233 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000233 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000233 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000233 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 bmse000233 _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 bmse000233 1 temperature 298 K bmse000233 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000233 _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' bmse000233 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000233 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000233 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000233 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000233 2 Processing bmse000233 2 'Data analysis' bmse000233 2 'Peak picking' bmse000233 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000233 _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' bmse000233 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000233 3 'Peak picking' bmse000233 3 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 bmse000233 _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 bmse000233 _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 bmse000233 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000233 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000233 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000233 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000233 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000233 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' bmse000233 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000233 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000233 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000233 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000233 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000233 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000233 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000233 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000233 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000233 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000233 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000233 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000233 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000233 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000233 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000233 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000233 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 bmse000233 _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 bmse000233 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000233 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 bmse000233 _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 bmse000233 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000233 1 3 '1D 13C' 1 $sample_1 bmse000233 1 4 '1D DEPT90' 1 $sample_1 bmse000233 1 5 '1D DEPT135' 1 $sample_1 bmse000233 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000233 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 bmse000233 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C12 C 13 100.890 6 C1 bmse000233 1 2 1 1 1 C10 C 13 78.582 6 C4 bmse000233 1 3 1 1 1 C2 C 13 68.601 6 C6 bmse000233 1 4 1 1 1 C8 C 13 73.652 6 C7 bmse000233 1 5 1 1 1 C5 C 13 71.896 6 C9 bmse000233 1 6 1 1 1 C1 C 13 63.796 6 C10 bmse000233 1 7 1 1 1 C7 C 13 77.017 6 C17 bmse000233 1 8 1 1 1 C11 C 13 98.773 6 C19 bmse000233 1 9 1 1 1 C9 C 13 74.116 6 C20 bmse000233 1 10 1 1 1 H37 H 1 5.234 6 H24 bmse000233 1 11 1 1 1 H26 H 1 3.959 6 H27 bmse000233 1 12 1 1 1 H27 H 1 3.730 6 H28 bmse000233 1 13 1 1 1 H33 H 1 3.499 6 H29 bmse000233 1 14 1 1 1 H30 H 1 3.887 6 H31 bmse000233 1 15 1 1 1 H24 H 1 3.73 6 H32 bmse000233 1 16 1 1 1 H25 H 1 3.73 6 H33 bmse000233 1 17 1 1 1 H31 H 1 3.627 6 H38 bmse000233 1 18 1 1 1 H36 H 1 4.979 6 H41 bmse000233 1 19 1 1 1 H34 H 1 3.499 6 H42 bmse000233 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 11 bmse000233 1 1 12 bmse000233 1 2 2 bmse000233 1 3 1 bmse000233 1 3 8 bmse000233 1 4 14 bmse000233 1 5 10 bmse000233 1 5 18 bmse000233 1 6 3 bmse000233 1 7 5 bmse000233 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 bmse000233 _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 bmse000233 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 2 $software_2 bmse000233 1 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? bmse000233 1 2 sd bmse000233 1 3 ? bmse000233 1 4 ? bmse000233 1 5 ? bmse000233 1 6 ? bmse000233 1 7 sd bmse000233 1 8 sd bmse000233 1 9 ? bmse000233 1 10 ? bmse000233 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 5.234 d bmse000233 1 2 1 4.979 ? bmse000233 1 3 1 4.664 d bmse000233 1 4 1 3.959 m bmse000233 1 5 1 3.887 d bmse000233 1 6 1 3.812 dd bmse000233 1 7 1 7.3 ? bmse000233 1 8 1 3.627 ? bmse000233 1 9 1 3.499 m bmse000233 1 10 1 3.245 t bmse000233 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 5.234 1 1 1 H37 bmse000233 1 1 1 5.234 1 1 1 H36 bmse000233 1 2 1 4.979 1 1 1 H37 bmse000233 1 2 1 4.979 1 1 1 H36 bmse000233 1 3 1 4.664 1 1 1 H37 bmse000233 1 3 1 4.664 1 1 1 H36 bmse000233 1 4 1 3.959 1 1 1 H27 bmse000233 1 4 1 3.959 1 1 1 H26 bmse000233 1 5 1 3.887 1 1 1 H30 bmse000233 1 6 1 3.812 1 1 1 H30 bmse000233 1 7 1 7.3 1 1 1 H25 bmse000233 1 7 1 7.3 1 1 1 H25 bmse000233 1 7 1 7.3 1 1 1 H27 bmse000233 1 7 1 7.3 1 1 1 H26 bmse000233 1 8 1 3.627 1 1 1 H31 bmse000233 1 9 1 3.499 1 1 1 H33 bmse000233 1 9 1 3.499 1 1 1 H34 bmse000233 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 bmse000233 _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 bmse000233 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 2 $software_2 bmse000233 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000233 2 2 bmse000233 2 3 bmse000233 2 4 bmse000233 2 5 bmse000233 2 6 bmse000233 2 7 bmse000233 2 8 bmse000233 2 9 bmse000233 2 10 bmse000233 2 11 bmse000233 2 12 bmse000233 2 13 bmse000233 2 14 bmse000233 2 15 bmse000233 2 16 bmse000233 2 17 bmse000233 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 1 100.89 d bmse000233 2 2 1 98.773 ? bmse000233 2 3 1 94.892 ? bmse000233 2 4 1 78.582 ? bmse000233 2 5 1 77.047 ? bmse000233 2 6 1 76.743 ? bmse000233 2 7 1 75.64 ? bmse000233 2 8 1 74.116 ? bmse000233 2 9 1 73.652 ? bmse000233 2 10 1 72.79 ? bmse000233 2 11 1 72.265 ? bmse000233 2 12 1 72.144 d bmse000233 2 13 1 71.896 ? bmse000233 2 14 1 71.167 d bmse000233 2 15 1 68.601 ? bmse000233 2 16 1 68.506 ? bmse000233 2 17 1 63.796 ? bmse000233 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 1 100.89 1 1 1 C12 bmse000233 2 1 1 100.89 1 1 1 C11 bmse000233 2 2 1 98.773 1 1 1 C12 bmse000233 2 2 1 98.773 1 1 1 C11 bmse000233 2 3 1 94.892 1 1 1 C12 bmse000233 2 3 1 94.892 1 1 1 C11 bmse000233 2 4 1 78.582 1 1 1 C10 bmse000233 2 5 1 77.047 1 1 1 C7 bmse000233 2 6 1 76.743 1 1 1 C10 bmse000233 2 8 1 74.116 1 1 1 C9 bmse000233 2 9 1 73.652 1 1 1 C8 bmse000233 2 13 1 71.896 1 1 1 C5 bmse000233 2 14 1 71.167 1 1 1 C5 bmse000233 2 15 1 68.601 1 1 1 C2 bmse000233 2 16 1 68.506 1 1 1 C2 bmse000233 2 17 1 63.796 1 1 1 C1 bmse000233 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 bmse000233 _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' 18115.9420289855 bmse000233 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 bmse000233 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000233 3 2 bmse000233 3 3 bmse000233 3 4 bmse000233 3 5 bmse000233 3 6 bmse000233 3 7 bmse000233 3 8 bmse000233 3 9 bmse000233 3 10 bmse000233 3 11 bmse000233 3 12 bmse000233 3 13 bmse000233 3 14 bmse000233 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 1 100.886 d bmse000233 3 2 1 98.773 ? bmse000233 3 3 1 94.894 ? bmse000233 3 4 1 78.582 ? bmse000233 3 5 1 77.049 ? bmse000233 3 6 1 76.741 ? bmse000233 3 7 1 75.64 ? bmse000233 3 8 1 74.118 ? bmse000233 3 9 1 73.653 ? bmse000233 3 10 1 72.791 ? bmse000233 3 11 1 72.269 ? bmse000233 3 12 1 72.139 d bmse000233 3 13 1 71.898 ? bmse000233 3 14 1 71.164 d bmse000233 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 1 100.886 1 1 1 C12 bmse000233 3 1 1 100.886 1 1 1 C11 bmse000233 3 2 1 98.773 1 1 1 C12 bmse000233 3 2 1 98.773 1 1 1 C11 bmse000233 3 3 1 94.894 1 1 1 C12 bmse000233 3 3 1 94.894 1 1 1 C11 bmse000233 3 4 1 78.582 1 1 1 C10 bmse000233 3 5 1 77.049 1 1 1 C7 bmse000233 3 6 1 76.741 1 1 1 C10 bmse000233 3 8 1 74.118 1 1 1 C9 bmse000233 3 9 1 73.653 1 1 1 C8 bmse000233 3 13 1 71.898 1 1 1 C5 bmse000233 3 14 1 71.164 1 1 1 C5 bmse000233 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 bmse000233 _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' 18115.9420289855 bmse000233 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 bmse000233 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000233 4 2 bmse000233 4 3 bmse000233 4 4 bmse000233 4 5 bmse000233 4 6 bmse000233 4 7 bmse000233 4 8 bmse000233 4 9 bmse000233 4 10 bmse000233 4 11 bmse000233 4 12 bmse000233 4 13 bmse000233 4 14 bmse000233 4 15 bmse000233 4 16 bmse000233 4 17 bmse000233 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 1 100.88 positive d bmse000233 4 2 1 98.773 positive ? bmse000233 4 3 1 94.888 positive ? bmse000233 4 4 1 78.582 positive ? bmse000233 4 5 1 77.049 positive ? bmse000233 4 6 1 76.744 positive ? bmse000233 4 7 1 75.642 positive ? bmse000233 4 8 1 74.118 positive ? bmse000233 4 9 1 73.653 positive ? bmse000233 4 10 1 72.791 positive ? bmse000233 4 11 1 72.269 positive ? bmse000233 4 12 1 72.139 positive d bmse000233 4 13 1 71.898 positive ? bmse000233 4 14 1 71.172 positive d bmse000233 4 15 1 68.601 negative ? bmse000233 4 16 1 68.505 negative ? bmse000233 4 17 1 63.787 negative ? bmse000233 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 1 100.88 1 1 1 C12 bmse000233 4 1 1 100.88 1 1 1 C11 bmse000233 4 2 1 98.773 1 1 1 C12 bmse000233 4 2 1 98.773 1 1 1 C11 bmse000233 4 3 1 94.888 1 1 1 C12 bmse000233 4 3 1 94.888 1 1 1 C11 bmse000233 4 4 1 78.582 1 1 1 C10 bmse000233 4 5 1 77.049 1 1 1 C7 bmse000233 4 6 1 76.744 1 1 1 C10 bmse000233 4 8 1 74.118 1 1 1 C9 bmse000233 4 9 1 73.653 1 1 1 C8 bmse000233 4 13 1 71.898 1 1 1 C5 bmse000233 4 14 1 71.172 1 1 1 C5 bmse000233 4 15 1 68.601 1 1 1 C2 bmse000233 4 16 1 68.505 1 1 1 C2 bmse000233 4 17 1 63.787 1 1 1 C1 bmse000233 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 bmse000233 _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 bmse000233 5 2 C 13 'Full C' 4427.22744881018 bmse000233 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 bmse000233 5 3 $software_3 bmse000233 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000233 5 2 ? bmse000233 5 3 ? bmse000233 5 4 ? bmse000233 5 5 ? bmse000233 5 6 ? bmse000233 5 7 ? bmse000233 5 8 ? bmse000233 5 9 ? bmse000233 5 10 ? bmse000233 5 11 ? bmse000233 5 12 ? bmse000233 5 13 ? bmse000233 5 14 ? bmse000233 5 15 ? bmse000233 5 16 ? bmse000233 5 17 ? bmse000233 5 18 ? bmse000233 5 19 ? bmse000233 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 4.979 bmse000233 5 1 2 100.846 bmse000233 5 2 1 4.667 bmse000233 5 2 2 98.744 bmse000233 5 3 1 5.237 bmse000233 5 3 2 94.865 bmse000233 5 4 1 3.488 bmse000233 5 4 2 78.556 bmse000233 5 5 1 3.634 bmse000233 5 5 2 77.017 bmse000233 5 6 1 3.249 bmse000233 5 6 2 76.72 bmse000233 5 7 1 3.707 bmse000233 5 7 2 75.618 bmse000233 5 8 1 3.536 bmse000233 5 8 2 74.085 bmse000233 5 9 1 3.736 bmse000233 5 9 2 73.624 bmse000233 5 10 1 3.969 bmse000233 5 10 2 73.615 bmse000233 5 11 1 4.004 bmse000233 5 11 2 72.762 bmse000233 5 12 1 3.89 bmse000233 5 12 2 72.135 bmse000233 5 13 1 3.521 bmse000233 5 13 2 72.149 bmse000233 5 14 1 3.994 bmse000233 5 14 2 71.869 bmse000233 5 15 1 3.883 bmse000233 5 15 2 71.132 bmse000233 5 16 1 3.813 bmse000233 5 16 2 71.123 bmse000233 5 17 1 3.956 bmse000233 5 17 2 68.485 bmse000233 5 18 1 3.729 bmse000233 5 18 2 68.538 bmse000233 5 19 1 3.734 bmse000233 5 19 2 63.76 bmse000233 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.979 1 1 1 H37 bmse000233 5 1 1 4.979 1 1 1 H36 bmse000233 5 1 2 100.846 1 1 1 C12 bmse000233 5 1 2 100.846 1 1 1 C11 bmse000233 5 2 1 4.667 1 1 1 H37 bmse000233 5 2 1 4.667 1 1 1 H36 bmse000233 5 2 2 98.744 1 1 1 C12 bmse000233 5 2 2 98.744 1 1 1 C11 bmse000233 5 3 1 5.237 1 1 1 H37 bmse000233 5 3 1 5.237 1 1 1 H36 bmse000233 5 3 2 94.865 1 1 1 C12 bmse000233 5 3 2 94.865 1 1 1 C11 bmse000233 5 4 1 3.488 1 1 1 H33 bmse000233 5 4 2 78.556 1 1 1 C10 bmse000233 5 5 1 3.634 1 1 1 H31 bmse000233 5 5 2 77.017 1 1 1 C7 bmse000233 5 6 1 3.249 1 1 1 H33 bmse000233 5 6 2 76.72 1 1 1 C10 bmse000233 5 8 1 3.536 1 1 1 H34 bmse000233 5 8 2 74.085 1 1 1 C9 bmse000233 5 9 1 3.736 1 1 1 H31 bmse000233 5 9 2 73.624 1 1 1 C8 bmse000233 5 10 1 3.969 1 1 1 H31 bmse000233 5 10 2 73.615 1 1 1 C8 bmse000233 5 15 1 3.883 1 1 1 H30 bmse000233 5 15 2 71.132 1 1 1 C5 bmse000233 5 16 1 3.813 1 1 1 H30 bmse000233 5 16 2 71.123 1 1 1 C5 bmse000233 5 17 1 3.956 1 1 1 H26 bmse000233 5 17 1 3.956 1 1 1 H27 bmse000233 5 17 2 68.485 1 1 1 C2 bmse000233 5 18 1 3.729 1 1 1 H26 bmse000233 5 18 1 3.729 1 1 1 H27 bmse000233 5 18 2 68.538 1 1 1 C2 bmse000233 5 19 1 3.734 1 1 1 H24 bmse000233 5 19 1 3.734 1 1 1 H25 bmse000233 5 19 2 63.76 1 1 1 C1 bmse000233 5 stop_ save_