data_bmse000313 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000313 _Entry.Title beta-gentiobiose _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000313 _Entry.BMRB_internal_directory_name beta_gentiobiose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000313 2 Ian Lewis ? bmse000313 3 Francisca Jofre ? bmse000313 4 Maud Ceulhe ? bmse000313 5 Mark Anderson E. bmse000313 6 John Markley L. bmse000313 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 bmse000313 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000313 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000313 '1H chemical shifts' 14 bmse000313 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 . . 2007-12-13 2007-12-13 original BMRB 'Original spectra from MMC' bmse000313 2 . . 2008-01-22 2007-12-13 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000313 3 . . 2008-02-28 2007-12-13 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000313 4 . . 2008-03-21 2007-12-13 update Author '13C transition lists, 1H transition lists by Francisca Jofre' bmse000313 5 . . 2008-03-21 2007-12-13 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000313 6 . . 2008-04-24 2007-12-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000313 7 . . 2008-07-09 2007-12-13 update BMRB 'fixed misplaced 2D coordinates' bmse000313 8 . . 2008-10-21 2007-12-13 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000313 9 . . 2008-10-21 2007-12-13 update BMRB 'Added assembly and entity information' bmse000313 10 . . 2008-10-28 2007-12-13 update BMRB 'added image and structure file paths' bmse000313 11 . . 2008-11-03 2007-12-13 update BMRB 'Altered tag names due to dictionary update' bmse000313 12 . . 2009-07-20 2007-12-13 update BMRB 'Updated the InChI string to match PubChem' bmse000313 13 . . 2010-11-10 2007-12-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000313 14 . . 2011-03-04 2007-12-13 update BMRB 'Fixed peak list ID issue' bmse000313 15 . . 2011-04-04 2007-12-13 update BMRB 'Added Provenance tag to chem_comp' bmse000313 16 . . 2011-04-07 2007-12-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000313 17 . . 2011-09-09 2007-12-13 update BMRB 'Brought up to date with latest Dictionary' bmse000313 18 . . 2011-09-21 2007-12-13 update BMRB 'Added base dir to data file path' bmse000313 19 . . 2011-12-14 2007-12-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000313 20 . . 2012-09-13 2007-12-13 update BMRB 'Added PubChem SID 85165115 to database loop' bmse000313 21 . . 2012-10-17 2007-12-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000313 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000313 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000313 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000313 _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. bmse000313 1 2 T. Barrett T. ? bmse000313 1 3 D. Benson D. A. bmse000313 1 4 S. Bryant S. H. bmse000313 1 5 K. Canese K. ? bmse000313 1 6 V. Chetvenin V. ? bmse000313 1 7 D. Church D. M. bmse000313 1 8 M. DiCuccio M. ? bmse000313 1 9 R. Edgar R. ? bmse000313 1 10 S. Federhen S. ? bmse000313 1 11 L. Geer L. Y. bmse000313 1 12 W. Helmberg W. ? bmse000313 1 13 Y. Kapustin Y. ? bmse000313 1 14 D. Kenton D. L. bmse000313 1 15 O. Khovayko O. ? bmse000313 1 16 D. Lipman D. J. bmse000313 1 17 T. Madden T. L. bmse000313 1 18 D. Maglott D. R. bmse000313 1 19 J. Ostell J. ? bmse000313 1 20 K. Pruitt K. D. bmse000313 1 21 G. Schuler G. D. bmse000313 1 22 L. Schriml L. M. bmse000313 1 23 E. Sequeira E. ? bmse000313 1 24 S. Sherry S. T. bmse000313 1 25 K. Sirotkin K. ? bmse000313 1 26 A. Souvorov A. ? bmse000313 1 27 G. Starchenko G. ? bmse000313 1 28 T. Suzek T. O. bmse000313 1 29 R. Tatusov R. ? bmse000313 1 30 T. Tatusova T. A. bmse000313 1 31 L. Bagner L. ? bmse000313 1 32 E. Yaschenko E. ? bmse000313 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000313 _Assembly.ID 1 _Assembly.Name beta-gentiobiose _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 beta-gentiobiose 1 $beta-gentiobiose yes native no no bmse000313 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta-gentiobiose _Entity.Sf_category entity _Entity.Sf_framecode beta-gentiobiose _Entity.Entry_ID bmse000313 _Entity.ID 1 _Entity.Name beta-gentiobiose _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 bmse000313 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 bmse000313 _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 $beta-gentiobiose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000313 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 bmse000313 _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 $beta-gentiobiose 'chemical synthesis' bmse000313 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 bmse000313 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name beta-gentiobiose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000313 _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 342.29648 _Chem_comp.Formula_mono_iso_wt_nat 342.1162115493 _Chem_comp.Formula_mono_iso_wt_13C 354.1564696029 _Chem_comp.Formula_mono_iso_wt_15N 342.1162115493 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.1564696029 _Chem_comp.Image_file_name bmse000313.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000313.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID beta-D-glucopyranosyl-(1->6)-D-glucose synonym bmse000313 1 beta-Gentiobiose synonym bmse000313 1 Amygdalose synonym bmse000313 1 6-O-beta-D-Glucopyranosyl-D-glucose synonym bmse000313 1 6-O-beta-D-glucopyranosyl-D-glucose synonym bmse000313 1 Gentiobiose synonym bmse000313 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 bmse000313 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 bmse000313 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 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol ; PUBCHEM_IUPAC_NAME bmse000313 1 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000313 1 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000313 1 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol ; PUBCHEM_IUPAC_CAS_NAME bmse000313 1 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000313 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O bmse000313 1 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(O2)O)O)O)O)O)O)O)O bmse000313 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 O23 O 4.2690 -0.5000 1 bmse000313 1 O22 O 7.7331 0.5000 2 bmse000313 1 O21 O 6.0010 -0.5000 3 bmse000313 1 O15 O 6.0010 2.5000 4 bmse000313 1 O19 O 6.0010 -2.5000 5 bmse000313 1 O17 O 4.2690 -3.5000 6 bmse000313 1 O14 O 2.5369 -2.5000 7 bmse000313 1 O16 O 7.7331 3.5000 8 bmse000313 1 O18 O 9.4651 2.5000 9 bmse000313 1 O20 O 9.4651 0.5000 10 bmse000313 1 O13 O 2.5369 0.5000 11 bmse000313 1 C4 C 6.8671 1.0000 12 bmse000313 1 C6 C 6.8671 2.0000 13 bmse000313 1 C10 C 5.1350 -2.0000 14 bmse000313 1 C8 C 4.2690 -2.5000 15 bmse000313 1 C12 C 5.1350 -1.0000 16 bmse000313 1 C5 C 3.4030 -2.0000 17 bmse000313 1 C7 C 7.7331 2.5000 18 bmse000313 1 C3 C 3.4030 -1.0000 19 bmse000313 1 C9 C 8.5991 2.0000 20 bmse000313 1 C2 C 6.0010 0.5000 21 bmse000313 1 C11 C 8.5991 1.0000 22 bmse000313 1 C1 C 2.5369 -0.5000 23 bmse000313 1 H29 H 6.8671 0.3800 24 bmse000313 1 H31 H 6.3301 1.6900 25 bmse000313 1 H35 H 5.1350 -2.6200 26 bmse000313 1 H33 H 4.8059 -2.8100 27 bmse000313 1 H37 H 5.1350 -0.3800 28 bmse000313 1 H30 H 3.4030 -2.6200 29 bmse000313 1 H32 H 8.2700 2.8100 30 bmse000313 1 H28 H 3.4030 -0.3800 31 bmse000313 1 H34 H 8.5991 2.6200 32 bmse000313 1 H26 H 5.3905 0.3923 33 bmse000313 1 H27 H 5.7890 1.0826 34 bmse000313 1 H36 H 8.5991 0.3800 35 bmse000313 1 H24 H 2.3249 -1.0826 36 bmse000313 1 H25 H 1.9264 -0.3923 37 bmse000313 1 H40 H 6.0010 3.1200 38 bmse000313 1 H44 H 6.5380 -2.1900 39 bmse000313 1 H42 H 3.7321 -3.8100 40 bmse000313 1 H39 H 2.0000 -2.1900 41 bmse000313 1 H41 H 8.2700 3.8100 42 bmse000313 1 H43 H 10.0021 2.1900 43 bmse000313 1 H45 H 9.4651 -0.1200 44 bmse000313 1 H38 H 2.0000 0.8100 45 bmse000313 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O23 O1 BMRB bmse000313 1 O22 O2 BMRB bmse000313 1 O21 O3 BMRB bmse000313 1 O15 O4 BMRB bmse000313 1 O19 O5 BMRB bmse000313 1 O17 O6 BMRB bmse000313 1 O14 O7 BMRB bmse000313 1 O16 O8 BMRB bmse000313 1 O18 O9 BMRB bmse000313 1 O20 O10 BMRB bmse000313 1 O13 O11 BMRB bmse000313 1 C4 C12 BMRB bmse000313 1 C6 C13 BMRB bmse000313 1 C10 C14 BMRB bmse000313 1 C8 C15 BMRB bmse000313 1 C12 C16 BMRB bmse000313 1 C5 C17 BMRB bmse000313 1 C7 C18 BMRB bmse000313 1 C3 C19 BMRB bmse000313 1 C9 C20 BMRB bmse000313 1 C2 C21 BMRB bmse000313 1 C11 C22 BMRB bmse000313 1 C1 C23 BMRB bmse000313 1 H29 H24 BMRB bmse000313 1 H31 H25 BMRB bmse000313 1 H35 H26 BMRB bmse000313 1 H33 H27 BMRB bmse000313 1 H37 H28 BMRB bmse000313 1 H30 H29 BMRB bmse000313 1 H32 H30 BMRB bmse000313 1 H28 H31 BMRB bmse000313 1 H34 H32 BMRB bmse000313 1 H26 H33 BMRB bmse000313 1 H27 H34 BMRB bmse000313 1 H36 H35 BMRB bmse000313 1 H24 H36 BMRB bmse000313 1 H25 H37 BMRB bmse000313 1 H40 H38 BMRB bmse000313 1 H44 H39 BMRB bmse000313 1 H42 H40 BMRB bmse000313 1 H39 H41 BMRB bmse000313 1 H41 H42 BMRB bmse000313 1 H43 H43 BMRB bmse000313 1 H45 H44 BMRB bmse000313 1 H38 H45 BMRB bmse000313 1 O23 O23 ALATIS bmse000313 1 O22 O22 ALATIS bmse000313 1 O21 O21 ALATIS bmse000313 1 O15 O15 ALATIS bmse000313 1 O19 O19 ALATIS bmse000313 1 O17 O17 ALATIS bmse000313 1 O14 O14 ALATIS bmse000313 1 O16 O16 ALATIS bmse000313 1 O18 O18 ALATIS bmse000313 1 O20 O20 ALATIS bmse000313 1 O13 O13 ALATIS bmse000313 1 C4 C4 ALATIS bmse000313 1 C6 C6 ALATIS bmse000313 1 C10 C10 ALATIS bmse000313 1 C8 C8 ALATIS bmse000313 1 C12 C12 ALATIS bmse000313 1 C5 C5 ALATIS bmse000313 1 C7 C7 ALATIS bmse000313 1 C3 C3 ALATIS bmse000313 1 C9 C9 ALATIS bmse000313 1 C2 C2 ALATIS bmse000313 1 C11 C11 ALATIS bmse000313 1 C1 C1 ALATIS bmse000313 1 H29 H29 ALATIS bmse000313 1 H31 H31 ALATIS bmse000313 1 H35 H35 ALATIS bmse000313 1 H33 H33 ALATIS bmse000313 1 H37 H37 ALATIS bmse000313 1 H30 H30 ALATIS bmse000313 1 H32 H32 ALATIS bmse000313 1 H28 H28 ALATIS bmse000313 1 H34 H34 ALATIS bmse000313 1 H26 H26 ALATIS bmse000313 1 H27 H27 ALATIS bmse000313 1 H36 H36 ALATIS bmse000313 1 H24 H24 ALATIS bmse000313 1 H25 H25 ALATIS bmse000313 1 H40 H40 ALATIS bmse000313 1 H44 H44 ALATIS bmse000313 1 H42 H42 ALATIS bmse000313 1 H39 H39 ALATIS bmse000313 1 H41 H41 ALATIS bmse000313 1 H43 H43 ALATIS bmse000313 1 H45 H45 ALATIS bmse000313 1 H38 H38 ALATIS bmse000313 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 O23 C12 bmse000313 1 2 covalent SING O23 C3 bmse000313 1 3 covalent SING O22 C4 bmse000313 1 4 covalent SING O22 C11 bmse000313 1 5 covalent SING C12 O21 bmse000313 1 6 covalent SING O21 C2 bmse000313 1 7 covalent SING C6 O15 bmse000313 1 8 covalent SING O15 H40 bmse000313 1 9 covalent SING C10 O19 bmse000313 1 10 covalent SING O19 H44 bmse000313 1 11 covalent SING C8 O17 bmse000313 1 12 covalent SING O17 H42 bmse000313 1 13 covalent SING C5 O14 bmse000313 1 14 covalent SING O14 H39 bmse000313 1 15 covalent SING C7 O16 bmse000313 1 16 covalent SING O16 H41 bmse000313 1 17 covalent SING C9 O18 bmse000313 1 18 covalent SING O18 H43 bmse000313 1 19 covalent SING O20 C11 bmse000313 1 20 covalent SING O20 H45 bmse000313 1 21 covalent SING O13 C1 bmse000313 1 22 covalent SING O13 H38 bmse000313 1 23 covalent SING C4 C6 bmse000313 1 24 covalent SING C4 C2 bmse000313 1 25 covalent SING C4 H29 bmse000313 1 26 covalent SING C6 C7 bmse000313 1 27 covalent SING C6 H31 bmse000313 1 28 covalent SING C10 C8 bmse000313 1 29 covalent SING C10 C12 bmse000313 1 30 covalent SING C10 H35 bmse000313 1 31 covalent SING C8 C5 bmse000313 1 32 covalent SING C8 H33 bmse000313 1 33 covalent SING C12 H37 bmse000313 1 34 covalent SING C5 C3 bmse000313 1 35 covalent SING C5 H30 bmse000313 1 36 covalent SING C7 C9 bmse000313 1 37 covalent SING C7 H32 bmse000313 1 38 covalent SING C3 C1 bmse000313 1 39 covalent SING C3 H28 bmse000313 1 40 covalent SING C9 C11 bmse000313 1 41 covalent SING C9 H34 bmse000313 1 42 covalent SING C2 H26 bmse000313 1 43 covalent SING C2 H27 bmse000313 1 44 covalent SING C11 H36 bmse000313 1 45 covalent SING C1 H24 bmse000313 1 46 covalent SING C1 H25 bmse000313 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 85165115 sid beta-gentiobiose 'matching entry' bmse000313 1 no PubChem 5460026 cid beta-gentiobiose 'matching entry' bmse000313 1 no PubChem 11688185 sid beta-gentiobiose 'matching entry' bmse000313 1 no PubChem 16208044 sid beta-gentiobiose 'matching entry' bmse000313 1 no PubChem 8144404 sid beta-gentiobiose 'matching entry' bmse000313 1 no PubChem 39442845 sid beta-gentiobiose 'matching entry' bmse000313 1 no PubChem 24895110 sid beta-gentiobiose 'matching entry' bmse000313 1 no 'Thomson Pharma' 01470155 ? beta-gentiobiose 'matching entry' bmse000313 1 no ChEBI CHEBI:28066 ? beta-gentiobiose 'matching entry' bmse000313 1 no ChemSpider 4573714 ? beta-gentiobiose 'matching entry' bmse000313 1 no DiscoveryGate 5460026 ? beta-gentiobiose 'matching entry' bmse000313 1 no Sigma-Aldrich G3000_SIGMA ? beta-gentiobiose 'matching entry' bmse000313 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 bmse000313 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000313 _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.Entry_ID _Sample_component.Sample_ID 1 beta-gentiobiose 'natural abundance' 1 $beta-gentiobiose Solute 100 mM sigma beta-gentiobiose bmse000313 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000313 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000313 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000313 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000313 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 bmse000313 _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 bmse000313 1 temperature 298 K bmse000313 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000313 _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' bmse000313 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000313 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000313 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000313 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000313 2 Processing bmse000313 2 'Data analysis' bmse000313 2 'Peak picking' bmse000313 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000313 _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' bmse000313 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000313 3 'Peak picking' bmse000313 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000313 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000313 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000313 4 'Peak picking' bmse000313 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000313 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000313 _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_500 bmse000313 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000313 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000313 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000313 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000313 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000313 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000313 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' bmse000313 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000313 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000313 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000313 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000313 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000313 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000313 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000313 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000313 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000313 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000313 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000313 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000313 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000313 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 bmse000313 _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 bmse000313 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000313 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 bmse000313 _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 bmse000313 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000313 1 3 '1D 13C' 1 $sample_1 bmse000313 1 4 '1D DEPT90' 1 $sample_1 bmse000313 1 5 '1D DEPT135' 1 $sample_1 bmse000313 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000313 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000313 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 bmse000313 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.Val_err _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 C4 C 13 77.589 0.01 1 C12 bmse000313 1 2 1 1 1 C6 C 13 72.1797 0.01 1 C13 bmse000313 1 3 1 1 1 C10 C 13 75.7944 0.01 1 C14 bmse000313 1 4 1 1 1 C8 C 13 78.3387 0.01 1 C15 bmse000313 1 5 1 1 1 C12 C 13 105.3979 0.01 1 C16 bmse000313 1 6 1 1 1 C5 C 13 72.3108 0.01 1 C17 bmse000313 1 7 1 1 1 C7 C 13 78.3387 0.01 1 C18 bmse000313 1 8 1 1 1 C3 C 13 78.6321 0.01 1 C19 bmse000313 1 9 1 1 1 C9 C 13 76.7283 0.01 1 C20 bmse000313 1 10 1 1 1 C2 C 13 71.5182 0.01 1 C21 bmse000313 1 11 1 1 1 C11 C 13 98.6873 0.01 1 C22 bmse000313 1 12 1 1 1 C1 C 13 63.42 0.01 1 C23 bmse000313 1 13 1 1 1 H29 H 1 3.619 0.005 1 H24 bmse000313 1 14 1 1 1 H31 H 1 3.4724 0.005 1 H25 bmse000313 1 15 1 1 1 H35 H 1 3.5022 0.005 1 H26 bmse000313 1 16 1 1 1 H33 H 1 3.3083 0.005 1 H27 bmse000313 1 17 1 1 1 H37 H 1 4.4948 0.005 1 H28 bmse000313 1 18 1 1 1 H30 H 1 3.3768 0.005 1 H29 bmse000313 1 19 1 1 1 H32 H 1 3.2465 0.005 1 H30 bmse000313 1 20 1 1 1 H28 H 1 3.4724 0.005 1 H31 bmse000313 1 21 1 1 1 H34 H 1 3.4842 0.005 1 H32 bmse000313 1 22 1 1 1 H26 H 1 4.19365 0.005 2 H33 bmse000313 1 23 1 1 1 H27 H 1 3.8357 0.005 2 H34 bmse000313 1 24 1 1 1 H36 H 1 4.645 0.005 1 H35 bmse000313 1 25 1 1 1 H24 H 1 3.9083 0.005 2 H36 bmse000313 1 26 1 1 1 H25 H 1 3.73 0.005 2 H37 bmse000313 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 bmse000313 _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' 7002.80112044818 bmse000313 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 bmse000313 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000313 1 2 bmse000313 1 3 bmse000313 1 4 bmse000313 1 5 bmse000313 1 6 bmse000313 1 7 bmse000313 1 8 bmse000313 1 9 bmse000313 1 10 bmse000313 1 11 bmse000313 1 12 bmse000313 1 13 bmse000313 1 14 bmse000313 1 15 bmse000313 1 16 bmse000313 1 17 bmse000313 1 18 bmse000313 1 19 bmse000313 1 20 bmse000313 1 21 bmse000313 1 22 bmse000313 1 23 bmse000313 1 24 bmse000313 1 25 bmse000313 1 26 bmse000313 1 27 bmse000313 1 28 bmse000313 1 29 bmse000313 1 30 bmse000313 1 31 bmse000313 1 32 bmse000313 1 33 bmse000313 1 34 bmse000313 1 35 bmse000313 1 36 bmse000313 1 37 bmse000313 1 38 bmse000313 1 39 bmse000313 1 40 bmse000313 1 41 bmse000313 1 42 bmse000313 1 43 bmse000313 1 44 bmse000313 1 45 bmse000313 1 46 bmse000313 1 47 bmse000313 1 48 bmse000313 1 49 bmse000313 1 50 bmse000313 1 51 bmse000313 1 52 bmse000313 1 53 bmse000313 1 54 bmse000313 1 55 bmse000313 1 56 bmse000313 1 57 bmse000313 1 58 bmse000313 1 59 bmse000313 1 60 bmse000313 1 61 bmse000313 1 62 bmse000313 1 63 bmse000313 1 64 bmse000313 1 65 bmse000313 1 66 bmse000313 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2.9 integration bmse000313 1 2 2.94 integration bmse000313 1 3 4.04 integration bmse000313 1 4 4.23 integration bmse000313 1 5 5.58 integration bmse000313 1 6 7.9 integration bmse000313 1 7 3.47 integration bmse000313 1 8 3.38 integration bmse000313 1 9 3.5 integration bmse000313 1 10 4.03 integration bmse000313 1 11 3.88 integration bmse000313 1 12 1.94 integration bmse000313 1 13 2.02 integration bmse000313 1 14 2.31 integration bmse000313 1 15 2.28 integration bmse000313 1 16 1.06 integration bmse000313 1 17 1.34 integration bmse000313 1 18 1.26 integration bmse000313 1 19 1.45 integration bmse000313 1 20 5.18 integration bmse000313 1 21 7.36 integration bmse000313 1 22 2.3 integration bmse000313 1 23 2.14 integration bmse000313 1 24 2.1 integration bmse000313 1 25 3.37 integration bmse000313 1 26 3.65 integration bmse000313 1 27 3.06 integration bmse000313 1 28 3.14 integration bmse000313 1 29 4.99 integration bmse000313 1 30 6.56 integration bmse000313 1 31 5.12 integration bmse000313 1 32 4.58 integration bmse000313 1 33 5.06 integration bmse000313 1 34 2.38 integration bmse000313 1 35 2.13 integration bmse000313 1 36 3.19 integration bmse000313 1 37 2.44 integration bmse000313 1 38 0.51 integration bmse000313 1 39 2.44 integration bmse000313 1 40 2.39 integration bmse000313 1 41 2.18 integration bmse000313 1 42 2.89 integration bmse000313 1 43 5.4 integration bmse000313 1 44 2.72 integration bmse000313 1 45 10.76 integration bmse000313 1 46 7.09 integration bmse000313 1 47 12.25 integration bmse000313 1 48 12.5 integration bmse000313 1 49 8.88 integration bmse000313 1 50 5.11 integration bmse000313 1 51 4.69 integration bmse000313 1 52 7.57 integration bmse000313 1 53 7.95 integration bmse000313 1 54 2.73 integration bmse000313 1 55 3.33 integration bmse000313 1 56 0.71 integration bmse000313 1 57 3.62 integration bmse000313 1 58 2.55 integration bmse000313 1 59 4.65 integration bmse000313 1 60 4.59 integration bmse000313 1 61 3.54 integration bmse000313 1 62 3.1 integration bmse000313 1 63 2 integration bmse000313 1 64 2.68 integration bmse000313 1 65 4.06 integration bmse000313 1 66 2.29 integration bmse000313 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 5.2224 d bmse000313 1 2 1 5.215 d bmse000313 1 3 1 4.6529 d bmse000313 1 4 1 4.637 d bmse000313 1 5 1 4.5112 t bmse000313 1 6 1 4.4948 t bmse000313 1 7 1 4.4777 t bmse000313 1 8 1 4.2066 dd bmse000313 1 9 1 4.2034 dd bmse000313 1 10 1 4.1838 dd bmse000313 1 11 1 4.1807 dd bmse000313 1 12 1 4.1515 dd bmse000313 1 13 1 4.1482 dd bmse000313 1 14 1 4.1287 dd bmse000313 1 15 1 4.1255 dd bmse000313 1 16 1 3.9876 m bmse000313 1 17 1 3.981 m bmse000313 1 18 1 3.9675 m bmse000313 1 19 1 3.9609 m bmse000313 1 20 1 3.9207 dt bmse000313 1 21 1 3.8958 dt bmse000313 1 22 1 3.8825 dd bmse000313 1 23 1 3.8697 dd bmse000313 1 24 1 3.8593 dd bmse000313 1 25 1 3.8532 dd bmse000313 1 26 1 3.8412 dd bmse000313 1 27 1 3.8302 dd bmse000313 1 28 1 3.8182 dd bmse000313 1 29 1 3.7355 dd bmse000313 1 30 1 3.724 dd bmse000313 1 31 1 3.7105 t bmse000313 1 32 1 3.7061 dd bmse000313 1 33 1 3.6992 dd bmse000313 1 34 1 3.6869 t bmse000313 1 35 1 3.6336 t bmse000313 1 36 1 3.6183 t bmse000313 1 37 1 3.6062 t bmse000313 1 38 1 3.5571 dd bmse000313 1 39 1 3.5436 dd bmse000313 1 40 1 3.5361 dd bmse000313 1 41 1 3.524 dd bmse000313 1 42 1 3.5161 m bmse000313 1 43 1 3.5115 t bmse000313 1 44 1 3.5022 t bmse000313 1 45 1 3.4928 t bmse000313 1 46 1 3.4842 m bmse000313 1 47 1 3.4724 m bmse000313 1 48 1 3.4692 m bmse000313 1 49 1 3.4533 m bmse000313 1 50 1 3.4431 m bmse000313 1 51 1 3.4373 m bmse000313 1 52 1 3.4014 t bmse000313 1 53 1 3.3828 t bmse000313 1 54 1 3.3768 t bmse000313 1 55 1 3.3638 t bmse000313 1 56 1 3.3409 m bmse000313 1 57 1 3.3266 m bmse000313 1 58 1 3.3203 m bmse000313 1 59 1 3.3103 m bmse000313 1 60 1 3.3083 m bmse000313 1 61 1 3.3047 m bmse000313 1 62 1 3.2919 m bmse000313 1 63 1 3.2857 m bmse000313 1 64 1 3.263 t bmse000313 1 65 1 3.2465 t bmse000313 1 66 1 3.2291 t bmse000313 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.2224 1 1 1 H36 'anomeric configuration, minor form' bmse000313 1 2 1 5.215 1 1 1 H36 'anomeric configuration, minor form' bmse000313 1 3 1 4.6529 1 1 1 H36 'major form' bmse000313 1 4 1 4.637 1 1 1 H36 'major form' bmse000313 1 5 1 4.5112 1 1 1 H37 ? bmse000313 1 6 1 4.4948 1 1 1 H37 ? bmse000313 1 7 1 4.4777 1 1 1 H37 ? bmse000313 1 8 1 4.2066 1 1 1 H26 'major form' bmse000313 1 9 1 4.2034 1 1 1 H26 'major form' bmse000313 1 10 1 4.1838 1 1 1 H26 'major form' bmse000313 1 11 1 4.1807 1 1 1 H26 'major form' bmse000313 1 12 1 4.1515 1 1 1 H26 'anomeric configuration, minor form' bmse000313 1 13 1 4.1482 1 1 1 H26 'anomeric configuration, minor form' bmse000313 1 14 1 4.1287 1 1 1 H26 'anomeric configuration, minor form' bmse000313 1 15 1 4.1255 1 1 1 H26 'anomeric configuration, minor form' bmse000313 1 16 1 3.9876 1 1 1 H29 'anomeric configuration, minor form' bmse000313 1 17 1 3.981 1 1 1 H29 'anomeric configuration, minor form' bmse000313 1 18 1 3.9675 1 1 1 H29 'anomeric configuration, minor form' bmse000313 1 19 1 3.9609 1 1 1 H29 'anomeric configuration, minor form' bmse000313 1 20 1 3.9207 1 1 1 H24 ? bmse000313 1 21 1 3.8958 1 1 1 H24 ? bmse000313 1 22 1 3.8825 1 1 1 H27 'anomeric configuration, minor form' bmse000313 1 23 1 3.8697 1 1 1 H27 'anomeric configuration, minor form' bmse000313 1 24 1 3.8593 1 1 1 H27 'anomeric configuration, minor form' bmse000313 1 25 1 3.8532 1 1 1 H27 'major form' bmse000313 1 26 1 3.8412 1 1 1 H27 'major form' bmse000313 1 27 1 3.8302 1 1 1 H27 'major form' bmse000313 1 28 1 3.8182 1 1 1 H27 'major form' bmse000313 1 29 1 3.7355 1 1 1 H25 ? bmse000313 1 30 1 3.724 1 1 1 H25 ? bmse000313 1 31 1 3.7105 1 1 1 H32 'anomeric configuration, minor form' bmse000313 1 32 1 3.7061 1 1 1 H25 ? bmse000313 1 33 1 3.6992 1 1 1 H25 ? bmse000313 1 34 1 3.6869 1 1 1 H32 'anomeric configuration, minor form' bmse000313 1 35 1 3.6336 1 1 1 H29 'major form' bmse000313 1 36 1 3.6183 1 1 1 H29 'major form' bmse000313 1 37 1 3.6062 1 1 1 H29 'major form' bmse000313 1 38 1 3.5571 1 1 1 H34 'anomeric configuration, minor form' bmse000313 1 39 1 3.5436 1 1 1 H34 'anomeric configuration, minor form' bmse000313 1 40 1 3.5361 1 1 1 H34 'anomeric configuration, minor form' bmse000313 1 41 1 3.524 1 1 1 H34 'anomeric configuration, minor form' bmse000313 1 41 1 3.524 1 1 1 H35 'anomeric configuration, minor form' bmse000313 1 42 1 3.5161 1 1 1 H31 'anomeric configuration, minor form' bmse000313 1 43 1 3.5115 1 1 1 H35 ? bmse000313 1 44 1 3.5022 1 1 1 H35 ? bmse000313 1 45 1 3.4928 1 1 1 H35 'major form, major overlap 25,32' bmse000313 1 45 1 3.4928 1 1 1 H28 'major form, major overlap 25,32' bmse000313 1 45 1 3.4928 1 1 1 H31 'major form, major overlap 25,32' bmse000313 1 45 1 3.4928 1 1 1 H34 'major form, major overlap 25,32' bmse000313 1 46 1 3.4842 1 1 1 H28 'major form, major overlap 25,32' bmse000313 1 46 1 3.4842 1 1 1 H31 'major form, major overlap 25,32' bmse000313 1 46 1 3.4842 1 1 1 H34 'major form, major overlap 25,32' bmse000313 1 47 1 3.4724 1 1 1 H28 'major form, major overlap 25,32' bmse000313 1 47 1 3.4724 1 1 1 H31 'major form, major overlap 25,32' bmse000313 1 47 1 3.4724 1 1 1 H34 'major form, major overlap 25,32' bmse000313 1 48 1 3.4692 1 1 1 H28 'major form, major overlap 25,32' bmse000313 1 48 1 3.4692 1 1 1 H31 'major form, major overlap 25,32' bmse000313 1 48 1 3.4692 1 1 1 H34 'major form, major overlap 25,32' bmse000313 1 49 1 3.4533 1 1 1 H28 ? bmse000313 1 50 1 3.4431 1 1 1 H28 ? bmse000313 1 51 1 3.4373 1 1 1 H28 ? bmse000313 1 52 1 3.4014 1 1 1 H30 ? bmse000313 1 53 1 3.3828 1 1 1 H30 ? bmse000313 1 54 1 3.3768 1 1 1 H30 ? bmse000313 1 55 1 3.3638 1 1 1 H30 ? bmse000313 1 56 1 3.3409 1 1 1 H33 ? bmse000313 1 57 1 3.3266 1 1 1 H33 ? bmse000313 1 58 1 3.3203 1 1 1 H33 ? bmse000313 1 59 1 3.3103 1 1 1 H33 ? bmse000313 1 60 1 3.3083 1 1 1 H33 ? bmse000313 1 61 1 3.3047 1 1 1 H33 ? bmse000313 1 62 1 3.2919 1 1 1 H33 ? bmse000313 1 63 1 3.2857 1 1 1 H33 ? bmse000313 1 64 1 3.263 1 1 1 H32 'major form' bmse000313 1 65 1 3.2465 1 1 1 H32 'major form' bmse000313 1 66 1 3.2291 1 1 1 H32 'major form' bmse000313 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000313 1 2 bmse000313 1 3 bmse000313 1 4 bmse000313 1 5 bmse000313 1 6 bmse000313 1 7 bmse000313 1 8 bmse000313 1 9 bmse000313 1 10 bmse000313 1 11 bmse000313 1 12 bmse000313 1 13 bmse000313 1 14 bmse000313 1 15 bmse000313 1 16 bmse000313 1 17 bmse000313 1 18 bmse000313 1 19 bmse000313 1 20 bmse000313 1 21 bmse000313 1 22 bmse000313 1 23 bmse000313 1 24 bmse000313 1 25 bmse000313 1 26 bmse000313 1 27 bmse000313 1 28 bmse000313 1 29 bmse000313 1 30 bmse000313 1 31 bmse000313 1 32 bmse000313 1 33 bmse000313 1 34 bmse000313 1 35 bmse000313 1 36 bmse000313 1 37 bmse000313 1 38 bmse000313 1 39 bmse000313 1 40 bmse000313 1 41 bmse000313 1 42 bmse000313 1 43 bmse000313 1 44 bmse000313 1 45 bmse000313 1 46 bmse000313 1 47 bmse000313 1 48 bmse000313 1 49 bmse000313 1 50 bmse000313 1 51 bmse000313 1 52 bmse000313 1 53 bmse000313 1 54 bmse000313 1 55 bmse000313 1 56 bmse000313 1 57 bmse000313 1 58 bmse000313 1 59 bmse000313 1 60 bmse000313 1 61 bmse000313 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 23.106 Height bmse000313 1 2 24.024 Height bmse000313 1 3 33.670 Height bmse000313 1 4 35.411 Height bmse000313 1 5 45.166 Height bmse000313 1 6 65.239 Height bmse000313 1 7 29.305 Height bmse000313 1 8 27.694 Height bmse000313 1 9 28.877 Height bmse000313 1 10 32.798 Height bmse000313 1 11 31.428 Height bmse000313 1 12 15.874 Height bmse000313 1 13 16.503 Height bmse000313 1 14 19.100 Height bmse000313 1 15 18.933 Height bmse000313 1 16 8.927 Height bmse000313 1 17 11.194 Height bmse000313 1 18 10.238 Height bmse000313 1 19 10.541 Height bmse000313 1 20 11.955 Height bmse000313 1 21 41.514 Height bmse000313 1 22 59.754 Height bmse000313 1 23 19.008 Height bmse000313 1 24 17.754 Height bmse000313 1 25 17.486 Height bmse000313 1 26 27.378 Height bmse000313 1 27 29.157 Height bmse000313 1 28 25.294 Height bmse000313 1 29 26.015 Height bmse000313 1 30 41.340 Height bmse000313 1 31 52.385 Height bmse000313 1 32 42.236 Height bmse000313 1 33 36.851 Height bmse000313 1 34 40.377 Height bmse000313 1 35 19.728 Height bmse000313 1 36 17.807 Height bmse000313 1 37 26.070 Height bmse000313 1 38 20.083 Height bmse000313 1 39 20.484 Height bmse000313 1 40 20.693 Height bmse000313 1 41 18.622 Height bmse000313 1 42 44.952 Height bmse000313 1 43 23.234 Height bmse000313 1 44 87.794 Height bmse000313 1 45 58.950 Height bmse000313 1 46 99.766 Height bmse000313 1 47 100.404 Height bmse000313 1 48 71.569 Height bmse000313 1 49 40.332 Height bmse000313 1 50 37.045 Height bmse000313 1 51 62.060 Height bmse000313 1 52 63.522 Height bmse000313 1 53 26.452 Height bmse000313 1 54 30.212 Height bmse000313 1 55 20.342 Height bmse000313 1 56 37.677 Height bmse000313 1 57 24.980 Height bmse000313 1 58 15.317 Height bmse000313 1 59 20.953 Height bmse000313 1 60 32.297 Height bmse000313 1 61 17.863 Height bmse000313 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 5.222 bmse000313 1 2 1 5.215 bmse000313 1 3 1 4.653 bmse000313 1 4 1 4.637 bmse000313 1 5 1 4.512 bmse000313 1 6 1 4.495 bmse000313 1 7 1 4.478 bmse000313 1 8 1 4.207 bmse000313 1 9 1 4.203 bmse000313 1 10 1 4.184 bmse000313 1 11 1 4.181 bmse000313 1 12 1 4.151 bmse000313 1 13 1 4.148 bmse000313 1 14 1 4.129 bmse000313 1 15 1 4.125 bmse000313 1 16 1 3.988 bmse000313 1 17 1 3.981 bmse000313 1 18 1 3.971 bmse000313 1 19 1 3.967 bmse000313 1 20 1 3.960 bmse000313 1 21 1 3.920 bmse000313 1 22 1 3.895 bmse000313 1 23 1 3.883 bmse000313 1 24 1 3.870 bmse000313 1 25 1 3.859 bmse000313 1 26 1 3.853 bmse000313 1 27 1 3.841 bmse000313 1 28 1 3.830 bmse000313 1 29 1 3.818 bmse000313 1 30 1 3.736 bmse000313 1 31 1 3.723 bmse000313 1 32 1 3.711 bmse000313 1 33 1 3.706 bmse000313 1 34 1 3.699 bmse000313 1 35 1 3.687 bmse000313 1 36 1 3.634 bmse000313 1 37 1 3.619 bmse000313 1 38 1 3.606 bmse000313 1 39 1 3.544 bmse000313 1 40 1 3.536 bmse000313 1 41 1 3.524 bmse000313 1 42 1 3.512 bmse000313 1 43 1 3.502 bmse000313 1 44 1 3.493 bmse000313 1 45 1 3.484 bmse000313 1 46 1 3.472 bmse000313 1 47 1 3.469 bmse000313 1 48 1 3.454 bmse000313 1 49 1 3.443 bmse000313 1 50 1 3.437 bmse000313 1 51 1 3.401 bmse000313 1 52 1 3.383 bmse000313 1 53 1 3.363 bmse000313 1 54 1 3.327 bmse000313 1 55 1 3.320 bmse000313 1 56 1 3.310 bmse000313 1 57 1 3.292 bmse000313 1 58 1 3.286 bmse000313 1 59 1 3.262 bmse000313 1 60 1 3.247 bmse000313 1 61 1 3.229 bmse000313 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 bmse000313 _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' 27777.7777777778 bmse000313 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 bmse000313 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000313 2 2 bmse000313 2 3 bmse000313 2 4 bmse000313 2 5 bmse000313 2 6 bmse000313 2 7 bmse000313 2 8 bmse000313 2 9 bmse000313 2 10 bmse000313 2 11 bmse000313 2 12 bmse000313 2 13 bmse000313 2 14 bmse000313 2 15 bmse000313 2 16 bmse000313 2 17 bmse000313 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 1 105.3979 s bmse000313 2 2 1 98.6873 s bmse000313 2 3 1 94.8421 s bmse000313 2 4 1 78.6321 s bmse000313 2 5 1 78.3387 s bmse000313 2 6 1 77.589 s bmse000313 2 7 1 76.7283 s bmse000313 2 8 1 75.7944 s bmse000313 2 9 1 75.3619 s bmse000313 2 10 1 74.1171 s bmse000313 2 11 1 73.1497 s bmse000313 2 12 1 72.3108 s bmse000313 2 13 1 72.1797 s bmse000313 2 14 1 72.1344 s bmse000313 2 15 1 71.5182 s bmse000313 2 16 1 71.3567 s bmse000313 2 17 1 63.42 s bmse000313 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 105.3979 1 1 1 C12 ? bmse000313 2 2 1 98.6873 1 1 1 C11 ? bmse000313 2 3 1 94.8421 1 1 1 C11 'minor form' bmse000313 2 4 1 78.6321 1 1 1 C3 ? bmse000313 2 5 1 78.3387 1 1 1 C8 ? bmse000313 2 5 1 78.3387 1 1 1 C7 ? bmse000313 2 6 1 77.589 1 1 1 C4 ? bmse000313 2 7 1 76.7283 1 1 1 C9 ? bmse000313 2 8 1 75.7944 1 1 1 C10 ? bmse000313 2 9 1 75.3619 1 1 1 C9 'minor form' bmse000313 2 10 1 74.1171 1 1 1 C7 'minor form' bmse000313 2 11 1 73.1497 1 1 1 C4 'minor form' bmse000313 2 12 1 72.3108 1 1 1 C5 ? bmse000313 2 13 1 72.1797 1 1 1 C6 ? bmse000313 2 14 1 72.1344 1 1 1 C6 'minor form' bmse000313 2 15 1 71.5182 1 1 1 C2 ? bmse000313 2 16 1 71.3567 1 1 1 C2 'minor form' bmse000313 2 17 1 63.42 1 1 1 C1 ? bmse000313 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000313 2 2 bmse000313 2 3 bmse000313 2 4 bmse000313 2 5 bmse000313 2 6 bmse000313 2 7 bmse000313 2 8 bmse000313 2 9 bmse000313 2 10 bmse000313 2 11 bmse000313 2 12 bmse000313 2 13 bmse000313 2 14 bmse000313 2 15 bmse000313 2 16 bmse000313 2 17 bmse000313 2 18 bmse000313 2 19 bmse000313 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 74.555 Height bmse000313 2 2 48.687 Height bmse000313 2 3 76.987 Height bmse000313 2 4 41.377 Height bmse000313 2 5 72.289 Height bmse000313 2 6 50.719 Height bmse000313 2 7 99.644 Height bmse000313 2 8 68.876 Height bmse000313 2 9 65.980 Height bmse000313 2 10 102.224 Height bmse000313 2 11 43.051 Height bmse000313 2 12 46.578 Height bmse000313 2 13 43.054 Height bmse000313 2 14 84.478 Height bmse000313 2 15 65.724 Height bmse000313 2 16 39.220 Height bmse000313 2 17 47.100 Height bmse000313 2 18 29.588 Height bmse000313 2 19 62.467 Height bmse000313 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 1 105.413 bmse000313 2 2 1 105.383 bmse000313 2 3 1 98.696 bmse000313 2 4 1 94.852 bmse000313 2 5 1 78.645 bmse000313 2 6 1 78.614 bmse000313 2 7 1 78.353 bmse000313 2 8 1 77.599 bmse000313 2 9 1 76.745 bmse000313 2 10 1 75.806 bmse000313 2 11 1 75.375 bmse000313 2 12 1 74.134 bmse000313 2 13 1 73.163 bmse000313 2 14 1 72.330 bmse000313 2 15 1 72.197 bmse000313 2 16 1 72.146 bmse000313 2 17 1 71.529 bmse000313 2 18 1 71.367 bmse000313 2 19 1 63.429 bmse000313 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 bmse000313 _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' 27662.5172890733 bmse000313 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 bmse000313 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000313 3 2 bmse000313 3 3 bmse000313 3 4 bmse000313 3 5 bmse000313 3 6 bmse000313 3 7 bmse000313 3 8 bmse000313 3 9 bmse000313 3 10 bmse000313 3 11 bmse000313 3 12 bmse000313 3 13 bmse000313 3 14 bmse000313 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 1 105.3979 s bmse000313 3 2 1 98.6873 s bmse000313 3 3 1 94.8421 s bmse000313 3 4 1 78.6321 s bmse000313 3 5 1 78.3387 s bmse000313 3 6 1 77.589 s bmse000313 3 7 1 76.7283 s bmse000313 3 8 1 75.7944 s bmse000313 3 9 1 75.3619 s bmse000313 3 10 1 74.1171 s bmse000313 3 11 1 73.1497 s bmse000313 3 12 1 72.3108 s bmse000313 3 13 1 72.1797 s bmse000313 3 14 1 72.1344 s bmse000313 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 105.3979 1 1 1 C12 ? bmse000313 3 2 1 98.6873 1 1 1 C11 ? bmse000313 3 3 1 94.8421 1 1 1 C11 'minor form' bmse000313 3 4 1 78.6321 1 1 1 C3 ? bmse000313 3 5 1 78.3387 1 1 1 C8 ? bmse000313 3 5 1 78.3387 1 1 1 C7 ? bmse000313 3 6 1 77.589 1 1 1 C4 ? bmse000313 3 7 1 76.7283 1 1 1 C9 ? bmse000313 3 8 1 75.7944 1 1 1 C10 ? bmse000313 3 9 1 75.3619 1 1 1 C9 'minor form' bmse000313 3 10 1 74.1171 1 1 1 C7 'minor form' bmse000313 3 11 1 73.1497 1 1 1 C4 'minor form' bmse000313 3 12 1 72.3108 1 1 1 C5 ? bmse000313 3 13 1 72.1797 1 1 1 C6 ? bmse000313 3 14 1 72.1344 1 1 1 C6 'minor form' bmse000313 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 bmse000313 _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' 27662.5172890733 bmse000313 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 bmse000313 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000313 4 2 bmse000313 4 3 bmse000313 4 4 bmse000313 4 5 bmse000313 4 6 bmse000313 4 7 bmse000313 4 8 bmse000313 4 9 bmse000313 4 10 bmse000313 4 11 bmse000313 4 12 bmse000313 4 13 bmse000313 4 14 bmse000313 4 15 bmse000313 4 16 bmse000313 4 17 bmse000313 4 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 1 105.3979 s bmse000313 4 2 1 98.6873 s bmse000313 4 3 1 94.8421 s bmse000313 4 4 1 78.6321 s bmse000313 4 5 1 78.3387 s bmse000313 4 6 1 77.589 s bmse000313 4 7 1 76.7283 s bmse000313 4 8 1 75.7944 s bmse000313 4 9 1 75.3619 s bmse000313 4 10 1 74.1171 s bmse000313 4 11 1 73.1497 s bmse000313 4 12 1 72.3108 s bmse000313 4 13 1 72.1797 s bmse000313 4 14 1 72.1344 s bmse000313 4 15 1 71.5182 s bmse000313 4 16 1 71.3567 s bmse000313 4 17 1 63.42 s bmse000313 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 105.3979 1 1 1 C12 ? bmse000313 4 2 1 98.6873 1 1 1 C11 ? bmse000313 4 3 1 94.8421 1 1 1 C11 'minor form' bmse000313 4 4 1 78.6321 1 1 1 C3 ? bmse000313 4 5 1 78.3387 1 1 1 C8 ? bmse000313 4 5 1 78.3387 1 1 1 C7 ? bmse000313 4 6 1 77.589 1 1 1 C4 ? bmse000313 4 7 1 76.7283 1 1 1 C9 ? bmse000313 4 8 1 75.7944 1 1 1 C10 ? bmse000313 4 9 1 75.3619 1 1 1 C9 'minor form' bmse000313 4 10 1 74.1171 1 1 1 C7 'minor form' bmse000313 4 11 1 73.1497 1 1 1 C4 'minor form' bmse000313 4 12 1 72.3108 1 1 1 C5 ? bmse000313 4 13 1 72.1797 1 1 1 C6 ? bmse000313 4 14 1 72.1344 1 1 1 C6 'minor form' bmse000313 4 15 1 71.5182 1 1 1 C2 ? bmse000313 4 16 1 71.3567 1 1 1 C2 'minor form' bmse000313 4 17 1 63.42 1 1 1 C1 ? bmse000313 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 bmse000313 _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' 7002.80112044818 bmse000313 5 2 C 13 'Full C' 22434.0998317442 bmse000313 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 bmse000313 5 3 $software_3 bmse000313 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000313 5 2 bmse000313 5 3 bmse000313 5 4 bmse000313 5 5 bmse000313 5 6 bmse000313 5 7 bmse000313 5 8 bmse000313 5 9 bmse000313 5 10 bmse000313 5 11 bmse000313 5 12 bmse000313 5 13 bmse000313 5 14 bmse000313 5 15 bmse000313 5 16 bmse000313 5 17 bmse000313 5 18 bmse000313 5 19 bmse000313 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 5.2187 bmse000313 5 1 2 94.8421 bmse000313 5 2 1 4.645 bmse000313 5 2 2 98.6873 bmse000313 5 3 1 4.4948 bmse000313 5 3 2 105.3979 bmse000313 5 4 1 4.19365 bmse000313 5 4 2 71.5182 bmse000313 5 5 1 4.1385 bmse000313 5 5 2 71.3567 bmse000313 5 6 1 3.9743 bmse000313 5 6 2 73.1497 bmse000313 5 7 1 3.9083 bmse000313 5 7 2 63.42 bmse000313 5 8 1 3.864 bmse000313 5 8 2 71.3567 bmse000313 5 9 1 3.8357 bmse000313 5 9 2 71.5182 bmse000313 5 10 1 3.73 bmse000313 5 10 2 63.42 bmse000313 5 11 1 3.7105 bmse000313 5 11 2 75.3619 bmse000313 5 12 1 3.6183 bmse000313 5 12 2 77.589 bmse000313 5 13 1 3.54 bmse000313 5 13 2 74.1171 bmse000313 5 14 1 3.4842 bmse000313 5 14 2 78.3387 bmse000313 5 15 1 3.5022 bmse000313 5 15 2 78.3387 bmse000313 5 16 1 3.4724 bmse000313 5 16 2 72.1797 bmse000313 5 17 1 3.5161 bmse000313 5 17 2 72.1344 bmse000313 5 18 1 3.4724 bmse000313 5 18 2 78.6321 bmse000313 5 19 1 3.3768 bmse000313 5 19 2 72.3108 bmse000313 5 19 1 3.3083 bmse000313 5 19 2 75.7944 bmse000313 5 19 1 3.2465 bmse000313 5 19 2 76.7283 bmse000313 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 5.2187 1 1 1 H36 'minor form' bmse000313 5 1 2 94.8421 1 1 1 C11 'minor form' bmse000313 5 2 1 4.645 1 1 1 H36 'major form' bmse000313 5 2 2 98.6873 1 1 1 C11 'major form' bmse000313 5 3 1 4.4948 1 1 1 H37 ? bmse000313 5 3 2 105.3979 1 1 1 C12 ? bmse000313 5 4 1 4.19365 1 1 1 H26 'major form' bmse000313 5 4 2 71.5182 1 1 1 C2 'major form' bmse000313 5 5 1 4.1385 1 1 1 H26 'minor form' bmse000313 5 5 2 71.3567 1 1 1 C2 'minor form' bmse000313 5 6 1 3.9743 1 1 1 H29 'minor form' bmse000313 5 6 2 73.1497 1 1 1 C4 'minor form' bmse000313 5 7 1 3.9083 1 1 1 H24 ? bmse000313 5 7 2 63.42 1 1 1 C1 ? bmse000313 5 8 1 3.864 1 1 1 H27 'minor form' bmse000313 5 8 2 71.3567 1 1 1 C2 'minor form' bmse000313 5 9 1 3.8357 1 1 1 H27 'major form' bmse000313 5 9 2 71.5182 1 1 1 C2 'major form' bmse000313 5 10 1 3.73 1 1 1 H25 ? bmse000313 5 10 2 63.42 1 1 1 C1 ? bmse000313 5 11 1 3.7105 1 1 1 H32 'minor form' bmse000313 5 11 2 75.3619 1 1 1 C9 'minor form' bmse000313 5 12 1 3.6183 1 1 1 H29 'major form' bmse000313 5 12 2 77.589 1 1 1 C4 'major form' bmse000313 5 13 1 3.54 1 1 1 H34 'minor form' bmse000313 5 13 2 74.1171 1 1 1 C7 'minor form' bmse000313 5 14 1 3.4842 1 1 1 H34 'major form' bmse000313 5 14 2 78.3387 1 1 1 C7 'major form' bmse000313 5 15 1 3.5022 1 1 1 H35 ? bmse000313 5 15 2 78.3387 1 1 1 C8 ? bmse000313 5 16 1 3.4724 1 1 1 H31 'major form' bmse000313 5 16 2 72.1797 1 1 1 C6 'major form' bmse000313 5 17 1 3.5161 1 1 1 H31 'minor form' bmse000313 5 17 2 72.1344 1 1 1 C6 'minor form' bmse000313 5 18 1 3.4724 1 1 1 H28 ? bmse000313 5 18 2 78.6321 1 1 1 C3 ? bmse000313 5 19 1 3.3768 1 1 1 H30 ? bmse000313 5 19 2 72.3108 1 1 1 C5 ? bmse000313 5 19 1 3.3083 1 1 1 H33 ? bmse000313 5 19 2 75.7944 1 1 1 C10 ? bmse000313 5 19 1 3.2465 1 1 1 H32 'major form' bmse000313 5 19 2 76.7283 1 1 1 C9 'major form' bmse000313 5 stop_ save_