data_bmse000939 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000939 _Entry.Title D_cellobiose _Entry.Version_type update _Entry.Submission_date 2012-03-27 _Entry.Accession_date 2012-03-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-03-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000939 _Entry.BMRB_internal_directory_name D_cellobiose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000939 2 Mark Anderson M. E. bmse000939 3 John Markley J. L. bmse000939 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000939 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000939 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000939 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 bmse000939 '1H chemical shifts' 75 bmse000939 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 . . 2012-03-27 2012-03-27 original BMRB 'Original spectra from BMRB' bmse000939 2 . . 2012-09-13 2012-03-27 update BMRB 'Added PubChem SID 144080940 to database loop' bmse000939 3 . . 2012-10-12 2012-03-27 update BMRB 'Set assigned_chemical_shifts with data from bmse000138' bmse000939 4 . . 2012-10-17 2012-03-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000939 5 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000939 6 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000939 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000939 _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. bmse000939 1 2 T. Barrett T. ? bmse000939 1 3 D. Benson D. A. bmse000939 1 4 S. Bryant S. H. bmse000939 1 5 K. Canese K. ? bmse000939 1 6 V. Chetvenin V. ? bmse000939 1 7 D. Church D. M. bmse000939 1 8 M. DiCuccio M. ? bmse000939 1 9 R. Edgar R. ? bmse000939 1 10 S. Federhen S. ? bmse000939 1 11 L. Geer L. Y. bmse000939 1 12 W. Helmberg W. ? bmse000939 1 13 Y. Kapustin Y. ? bmse000939 1 14 D. Kenton D. L. bmse000939 1 15 O. Khovayko O. ? bmse000939 1 16 D. Lipman D. J. bmse000939 1 17 T. Madden T. L. bmse000939 1 18 D. Maglott D. R. bmse000939 1 19 J. Ostell J. ? bmse000939 1 20 K. Pruitt K. D. bmse000939 1 21 G. Schuler G. D. bmse000939 1 22 L. Schriml L. M. bmse000939 1 23 E. Sequeira E. ? bmse000939 1 24 S. Sherry S. T. bmse000939 1 25 K. Sirotkin K. ? bmse000939 1 26 A. Souvorov A. ? bmse000939 1 27 G. Starchenko G. ? bmse000939 1 28 T. Suzek T. O. bmse000939 1 29 R. Tatusov R. ? bmse000939 1 30 T. Tatusova T. A. bmse000939 1 31 L. Bagner L. ? bmse000939 1 32 E. Yaschenko E. ? bmse000939 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000939 _Assembly.ID 1 _Assembly.Name D-Cellobiose _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 D_cellobiose 1 $D_cellobiose yes native no no bmse000939 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_cellobiose _Entity.Sf_category entity _Entity.Sf_framecode D_cellobiose _Entity.Entry_ID bmse000939 _Entity.ID 1 _Entity.Name D-cellobiose _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 bmse000939 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 bmse000939 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $D_cellobiose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000939 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 bmse000939 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $D_cellobiose 'chemical synthesis' bmse000939 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 bmse000939 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Cellobiose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/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 bmse000939.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000939.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID D-(+)-Cellobiose synonym bmse000939 1 D-Glucosyl-beta-(1-4)-D-glucose synonym bmse000939 1 'D-Glucose, 4-O-beta-D-glucopyranosyl-' synonym bmse000939 1 Cellobiose synonym bmse000939 1 D-Cellobiose synonym bmse000939 1 4-(beta-D-Glucosido)-D-glucose synonym bmse000939 1 4-beta-D-Glucopyranosyl-D-glucopyranose synonym bmse000939 1 Cellose synonym bmse000939 1 4-O-beta-D-Glucopyranosyl-D-glucose synonym bmse000939 1 CELLOBIOSE synonym bmse000939 1 1-beta-D-Glucopyranosyl-4-D-glucopyranose synonym bmse000939 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(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 ; INCHI na na bmse000939 1 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 INCHI ALATIS 3.003 bmse000939 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,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol ; IUPAC bmse000939 1 ; (2R,3R,4S,5R,6S)-2-methylol-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000939 1 ; (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000939 1 ; (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000939 1 ; (3R,4S,5R,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol ; IUPAC_SYSTEMATIC bmse000939 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O bmse000939 1 canonical C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O bmse000939 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 C10 C 6.8671 0.5000 1 bmse000939 1 C4 C 6.0010 1.0000 2 bmse000939 1 O23 O 6.8671 -0.5000 3 bmse000939 1 C7 C 7.7331 1.0000 4 bmse000939 1 O21 O 6.0010 2.0000 5 bmse000939 1 C2 C 5.1350 0.5000 6 bmse000939 1 C12 C 6.0010 -1.0000 7 bmse000939 1 C8 C 7.7331 2.0000 8 bmse000939 1 O17 O 8.5991 0.5000 9 bmse000939 1 C11 C 6.8671 2.5000 10 bmse000939 1 O14 O 4.2690 1.0000 11 bmse000939 1 O22 O 5.1350 -0.5000 12 bmse000939 1 C9 C 6.0010 -2.0000 13 bmse000939 1 O18 O 8.5991 2.5000 14 bmse000939 1 O20 O 6.8671 3.5000 15 bmse000939 1 C3 C 4.2690 -1.0000 16 bmse000939 1 C6 C 5.1350 -2.5000 17 bmse000939 1 O19 O 6.8671 -2.5000 18 bmse000939 1 C5 C 4.2690 -2.0000 19 bmse000939 1 C1 C 3.4030 -0.5000 20 bmse000939 1 O16 O 5.1350 -3.5000 21 bmse000939 1 O15 O 3.4030 -2.5000 22 bmse000939 1 O13 O 2.5369 -1.0000 23 bmse000939 1 H35 H 6.3301 0.1900 24 bmse000939 1 H29 H 5.4641 1.3100 25 bmse000939 1 H32 H 7.7331 0.3800 26 bmse000939 1 H26 H 4.7365 0.0251 27 bmse000939 1 H27 H 5.5335 0.0251 28 bmse000939 1 H37 H 6.5380 -1.3100 29 bmse000939 1 H33 H 7.7331 2.6200 30 bmse000939 1 H42 H 9.1360 0.8100 31 bmse000939 1 H36 H 7.4040 2.8100 32 bmse000939 1 H39 H 4.2690 1.6200 33 bmse000939 1 H34 H 6.5380 -1.6900 34 bmse000939 1 H43 H 8.5991 3.1200 35 bmse000939 1 H45 H 6.3301 3.8100 36 bmse000939 1 H28 H 4.2690 -0.3800 37 bmse000939 1 H31 H 5.6719 -2.8100 38 bmse000939 1 H44 H 6.8671 -3.1200 39 bmse000939 1 H30 H 4.2690 -2.6200 40 bmse000939 1 H24 H 3.8015 -0.0251 41 bmse000939 1 H25 H 3.0044 -0.0251 42 bmse000939 1 H41 H 4.5981 -3.8100 43 bmse000939 1 H40 H 3.4030 -3.1200 44 bmse000939 1 H38 H 2.0000 -0.6900 45 bmse000939 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C10 C1 BMRB bmse000939 1 C4 C2 BMRB bmse000939 1 O23 O3 BMRB bmse000939 1 C7 C4 BMRB bmse000939 1 O21 O5 BMRB bmse000939 1 C2 C6 BMRB bmse000939 1 C12 C7 BMRB bmse000939 1 C8 C8 BMRB bmse000939 1 O17 O9 BMRB bmse000939 1 C11 C10 BMRB bmse000939 1 O14 O11 BMRB bmse000939 1 O22 O12 BMRB bmse000939 1 C9 C13 BMRB bmse000939 1 O18 O14 BMRB bmse000939 1 O20 O15 BMRB bmse000939 1 C3 C16 BMRB bmse000939 1 C6 C17 BMRB bmse000939 1 O19 O18 BMRB bmse000939 1 C5 C19 BMRB bmse000939 1 C1 C20 BMRB bmse000939 1 O16 O21 BMRB bmse000939 1 O15 O22 BMRB bmse000939 1 O13 O23 BMRB bmse000939 1 H35 H24 BMRB bmse000939 1 H29 H25 BMRB bmse000939 1 H32 H26 BMRB bmse000939 1 H26 H27 BMRB bmse000939 1 H27 H28 BMRB bmse000939 1 H37 H29 BMRB bmse000939 1 H33 H30 BMRB bmse000939 1 H42 H31 BMRB bmse000939 1 H36 H32 BMRB bmse000939 1 H39 H33 BMRB bmse000939 1 H34 H34 BMRB bmse000939 1 H43 H35 BMRB bmse000939 1 H45 H36 BMRB bmse000939 1 H28 H37 BMRB bmse000939 1 H31 H38 BMRB bmse000939 1 H44 H39 BMRB bmse000939 1 H30 H40 BMRB bmse000939 1 H24 H41 BMRB bmse000939 1 H25 H42 BMRB bmse000939 1 H41 H43 BMRB bmse000939 1 H40 H44 BMRB bmse000939 1 H38 H45 BMRB bmse000939 1 C10 C10 ALATIS bmse000939 1 C4 C4 ALATIS bmse000939 1 O23 O23 ALATIS bmse000939 1 C7 C7 ALATIS bmse000939 1 O21 O21 ALATIS bmse000939 1 C2 C2 ALATIS bmse000939 1 C12 C12 ALATIS bmse000939 1 C8 C8 ALATIS bmse000939 1 O17 O17 ALATIS bmse000939 1 C11 C11 ALATIS bmse000939 1 O14 O14 ALATIS bmse000939 1 O22 O22 ALATIS bmse000939 1 C9 C9 ALATIS bmse000939 1 O18 O18 ALATIS bmse000939 1 O20 O20 ALATIS bmse000939 1 C3 C3 ALATIS bmse000939 1 C6 C6 ALATIS bmse000939 1 O19 O19 ALATIS bmse000939 1 C5 C5 ALATIS bmse000939 1 C1 C1 ALATIS bmse000939 1 O16 O16 ALATIS bmse000939 1 O15 O15 ALATIS bmse000939 1 O13 O13 ALATIS bmse000939 1 H35 H35 ALATIS bmse000939 1 H29 H29 ALATIS bmse000939 1 H32 H32 ALATIS bmse000939 1 H26 H26 ALATIS bmse000939 1 H27 H27 ALATIS bmse000939 1 H37 H37 ALATIS bmse000939 1 H33 H33 ALATIS bmse000939 1 H42 H42 ALATIS bmse000939 1 H36 H36 ALATIS bmse000939 1 H39 H39 ALATIS bmse000939 1 H34 H34 ALATIS bmse000939 1 H43 H43 ALATIS bmse000939 1 H45 H45 ALATIS bmse000939 1 H28 H28 ALATIS bmse000939 1 H31 H31 ALATIS bmse000939 1 H44 H44 ALATIS bmse000939 1 H30 H30 ALATIS bmse000939 1 H24 H24 ALATIS bmse000939 1 H25 H25 ALATIS bmse000939 1 H41 H41 ALATIS bmse000939 1 H40 H40 ALATIS bmse000939 1 H38 H38 ALATIS bmse000939 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 C10 C4 bmse000939 1 2 covalent SING C10 O23 bmse000939 1 3 covalent SING C10 C7 bmse000939 1 4 covalent SING C10 H35 bmse000939 1 5 covalent SING C4 O21 bmse000939 1 6 covalent SING C4 C2 bmse000939 1 7 covalent SING C4 H29 bmse000939 1 8 covalent SING O23 C12 bmse000939 1 9 covalent SING C7 C8 bmse000939 1 10 covalent SING C7 O17 bmse000939 1 11 covalent SING C7 H32 bmse000939 1 12 covalent SING O21 C11 bmse000939 1 13 covalent SING C2 O14 bmse000939 1 14 covalent SING C2 H26 bmse000939 1 15 covalent SING C2 H27 bmse000939 1 16 covalent SING C12 O22 bmse000939 1 17 covalent SING C12 C9 bmse000939 1 18 covalent SING C12 H37 bmse000939 1 19 covalent SING C8 C11 bmse000939 1 20 covalent SING C8 O18 bmse000939 1 21 covalent SING C8 H33 bmse000939 1 22 covalent SING O17 H42 bmse000939 1 23 covalent SING C11 O20 bmse000939 1 24 covalent SING C11 H36 bmse000939 1 25 covalent SING O14 H39 bmse000939 1 26 covalent SING O22 C3 bmse000939 1 27 covalent SING C9 C6 bmse000939 1 28 covalent SING C9 O19 bmse000939 1 29 covalent SING C9 H34 bmse000939 1 30 covalent SING O18 H43 bmse000939 1 31 covalent SING O20 H45 bmse000939 1 32 covalent SING C3 C5 bmse000939 1 33 covalent SING C3 C1 bmse000939 1 34 covalent SING C3 H28 bmse000939 1 35 covalent SING C6 C5 bmse000939 1 36 covalent SING C6 O16 bmse000939 1 37 covalent SING C6 H31 bmse000939 1 38 covalent SING O19 H44 bmse000939 1 39 covalent SING C5 O15 bmse000939 1 40 covalent SING C5 H30 bmse000939 1 41 covalent SING C1 O13 bmse000939 1 42 covalent SING C1 H24 bmse000939 1 43 covalent SING C1 H25 bmse000939 1 44 covalent SING O16 H41 bmse000939 1 45 covalent SING O15 H40 bmse000939 1 46 covalent SING O13 H38 bmse000939 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 144080940 sid D-Cellobiose 'matching entry' bmse000939 1 no PubChem 154014 sid D-Cellobiose 'matching entry' bmse000939 1 no PubChem 10712 cid D-Cellobiose 'matching entry' bmse000939 1 no PubChem 3485 sid D-Cellobiose 'matching entry' bmse000939 1 no KEGG C00185 'compound ID' D-Cellobiose 'matching entry' bmse000939 1 no 'CAS Registry' 23315-16-4 'registry number' D-Cellobiose 'matching entry' bmse000939 1 no 'CAS Registry' 528-50-7 'registry number' D-Cellobiose 'matching entry' bmse000939 1 no CHEBI 17057 ? D-Cellobiose 'matching entry' bmse000939 1 no EINECS 208-436-5 ? D-Cellobiose 'matching entry' bmse000939 1 no PDB CBI 'Chemical Component' D-Cellobiose 'matching entry' bmse000939 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 bmse000939 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000939 _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 Cellobiose 'natural abundance' 1 $D_cellobiose Solute 100 mM sigma Cellobiose bmse000939 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000939 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000939 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000939 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000939 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 bmse000939 _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 bmse000939 1 temperature 298 K bmse000939 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000939 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000939 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000939 1 Processing bmse000939 1 'Data analysis' bmse000939 1 'Peak picking' bmse000939 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000939 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000939 _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_600 bmse000939 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000939 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000939 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000939 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000939 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000939 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000939 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000939 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000939 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' bmse000939 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000939 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000939 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000939 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000939 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000939 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000939 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000939 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000939 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000939 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000939 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000939 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000939 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000939 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000939 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000939 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000939 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000939 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000939 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000939 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000939 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000939 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000939 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000939 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000939 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000939 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000939 1 9 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000939 1 9 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000939 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 bmse000939 _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 bmse000939 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000939 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 bmse000939 _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 _Assigned_chem_shift_list.Details 'The chemical shift assignments have been taken from BMRB entry bmse000138' 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 C10 C 13 81.4087 4 C1 bmse000939 1 2 1 1 1 C10 C 13 81.2689 4 C1 bmse000939 1 3 1 1 1 C10 C 13 78.7048 4 C1 bmse000939 1 4 1 1 1 C10 C 13 78.1909 4 C1 bmse000939 1 5 1 1 1 C10 C 13 77.5183 4 C1 bmse000939 1 6 1 1 1 C10 C 13 76.9937 4 C1 bmse000939 1 7 1 1 1 C10 C 13 76.6011 4 C1 bmse000939 1 8 1 1 1 C10 C 13 75.8799 4 C1 bmse000939 1 9 1 1 1 C10 C 13 74.0442 4 C1 bmse000939 1 10 1 1 1 C10 C 13 73.9341 4 C1 bmse000939 1 11 1 1 1 C10 C 13 72.8293 4 C1 bmse000939 1 12 1 1 1 C10 C 13 72.1706 4 C1 bmse000939 1 13 1 1 1 C10 C 13 72.1539 4 C1 bmse000939 1 14 1 1 1 C4 C 13 81.4087 4 C2 bmse000939 1 15 1 1 1 C4 C 13 81.2689 4 C2 bmse000939 1 16 1 1 1 C4 C 13 78.7048 4 C2 bmse000939 1 17 1 1 1 C4 C 13 78.1909 4 C2 bmse000939 1 18 1 1 1 C4 C 13 77.5183 4 C2 bmse000939 1 19 1 1 1 C4 C 13 76.9937 4 C2 bmse000939 1 20 1 1 1 C4 C 13 76.6011 4 C2 bmse000939 1 21 1 1 1 C4 C 13 75.8799 4 C2 bmse000939 1 22 1 1 1 C4 C 13 74.0442 4 C2 bmse000939 1 23 1 1 1 C4 C 13 73.9341 4 C2 bmse000939 1 24 1 1 1 C4 C 13 72.8293 4 C2 bmse000939 1 25 1 1 1 C4 C 13 72.1706 4 C2 bmse000939 1 26 1 1 1 C4 C 13 72.1539 4 C2 bmse000939 1 27 1 1 1 C7 C 13 81.4087 4 C4 bmse000939 1 28 1 1 1 C7 C 13 81.2689 4 C4 bmse000939 1 29 1 1 1 C7 C 13 78.7048 4 C4 bmse000939 1 30 1 1 1 C7 C 13 78.1909 4 C4 bmse000939 1 31 1 1 1 C7 C 13 77.5183 4 C4 bmse000939 1 32 1 1 1 C7 C 13 76.9937 4 C4 bmse000939 1 33 1 1 1 C7 C 13 76.6011 4 C4 bmse000939 1 34 1 1 1 C7 C 13 75.8799 4 C4 bmse000939 1 35 1 1 1 C7 C 13 74.0442 4 C4 bmse000939 1 36 1 1 1 C7 C 13 73.9341 4 C4 bmse000939 1 37 1 1 1 C7 C 13 72.8293 4 C4 bmse000939 1 38 1 1 1 C7 C 13 72.1706 4 C4 bmse000939 1 39 1 1 1 C7 C 13 72.1539 4 C4 bmse000939 1 40 1 1 1 C2 C 13 63.287 4 C6 bmse000939 1 41 1 1 1 C2 C 13 63.270 4 C6 bmse000939 1 42 1 1 1 C2 C 13 62.736 4 C6 bmse000939 1 43 1 1 1 C2 C 13 62.603 4 C6 bmse000939 1 44 1 1 1 C12 C 13 105.282 1 C7 bmse000939 1 45 1 1 1 C12 C 13 105.255 1 C7 bmse000939 1 46 1 1 1 C8 C 13 81.4087 4 C8 bmse000939 1 47 1 1 1 C8 C 13 81.2689 4 C8 bmse000939 1 48 1 1 1 C8 C 13 78.7048 4 C8 bmse000939 1 49 1 1 1 C8 C 13 78.1909 4 C8 bmse000939 1 50 1 1 1 C8 C 13 77.5183 4 C8 bmse000939 1 51 1 1 1 C8 C 13 76.9937 4 C8 bmse000939 1 52 1 1 1 C8 C 13 76.6011 4 C8 bmse000939 1 53 1 1 1 C8 C 13 75.8799 4 C8 bmse000939 1 54 1 1 1 C8 C 13 74.0442 4 C8 bmse000939 1 55 1 1 1 C8 C 13 73.9341 4 C8 bmse000939 1 56 1 1 1 C8 C 13 72.8293 4 C8 bmse000939 1 57 1 1 1 C8 C 13 72.1706 4 C8 bmse000939 1 58 1 1 1 C8 C 13 72.1539 4 C8 bmse000939 1 59 1 1 1 C11 C 13 98.466 1 C10 bmse000939 1 60 1 1 1 C11 C 13 94.534 1 C10 bmse000939 1 61 1 1 1 C9 C 13 81.4087 4 C13 bmse000939 1 62 1 1 1 C9 C 13 81.2689 4 C13 bmse000939 1 63 1 1 1 C9 C 13 78.7048 4 C13 bmse000939 1 64 1 1 1 C9 C 13 78.1909 4 C13 bmse000939 1 65 1 1 1 C9 C 13 77.5183 4 C13 bmse000939 1 66 1 1 1 C9 C 13 76.9937 4 C13 bmse000939 1 67 1 1 1 C9 C 13 76.6011 4 C13 bmse000939 1 68 1 1 1 C9 C 13 75.8799 4 C13 bmse000939 1 69 1 1 1 C9 C 13 74.0442 4 C13 bmse000939 1 70 1 1 1 C9 C 13 73.9341 4 C13 bmse000939 1 71 1 1 1 C9 C 13 72.8293 4 C13 bmse000939 1 72 1 1 1 C9 C 13 72.1706 4 C13 bmse000939 1 73 1 1 1 C9 C 13 72.1539 4 C13 bmse000939 1 74 1 1 1 C3 C 13 81.4087 4 C16 bmse000939 1 75 1 1 1 C3 C 13 81.2689 4 C16 bmse000939 1 76 1 1 1 C3 C 13 78.7048 4 C16 bmse000939 1 77 1 1 1 C3 C 13 78.1909 4 C16 bmse000939 1 78 1 1 1 C3 C 13 77.5183 4 C16 bmse000939 1 79 1 1 1 C3 C 13 76.9937 4 C16 bmse000939 1 80 1 1 1 C3 C 13 76.6011 4 C16 bmse000939 1 81 1 1 1 C3 C 13 75.8799 4 C16 bmse000939 1 82 1 1 1 C3 C 13 74.0442 4 C16 bmse000939 1 83 1 1 1 C3 C 13 73.9341 4 C16 bmse000939 1 84 1 1 1 C3 C 13 72.8293 4 C16 bmse000939 1 85 1 1 1 C3 C 13 72.1706 4 C16 bmse000939 1 86 1 1 1 C3 C 13 72.1539 4 C16 bmse000939 1 87 1 1 1 C6 C 13 81.4087 4 C17 bmse000939 1 88 1 1 1 C6 C 13 81.2689 4 C17 bmse000939 1 89 1 1 1 C6 C 13 78.7048 4 C17 bmse000939 1 90 1 1 1 C6 C 13 78.1909 4 C17 bmse000939 1 91 1 1 1 C6 C 13 77.5183 4 C17 bmse000939 1 92 1 1 1 C6 C 13 76.9937 4 C17 bmse000939 1 93 1 1 1 C6 C 13 76.6011 4 C17 bmse000939 1 94 1 1 1 C6 C 13 75.8799 4 C17 bmse000939 1 95 1 1 1 C6 C 13 74.0442 4 C17 bmse000939 1 96 1 1 1 C6 C 13 73.9341 4 C17 bmse000939 1 97 1 1 1 C6 C 13 72.8293 4 C17 bmse000939 1 98 1 1 1 C6 C 13 72.1706 4 C17 bmse000939 1 99 1 1 1 C6 C 13 72.1539 4 C17 bmse000939 1 100 1 1 1 C5 C 13 81.4087 4 C19 bmse000939 1 101 1 1 1 C5 C 13 81.2689 4 C19 bmse000939 1 102 1 1 1 C5 C 13 78.7048 4 C19 bmse000939 1 103 1 1 1 C5 C 13 78.1909 4 C19 bmse000939 1 104 1 1 1 C5 C 13 77.5183 4 C19 bmse000939 1 105 1 1 1 C5 C 13 76.9937 4 C19 bmse000939 1 106 1 1 1 C5 C 13 76.6011 4 C19 bmse000939 1 107 1 1 1 C5 C 13 75.8799 4 C19 bmse000939 1 108 1 1 1 C5 C 13 74.0442 4 C19 bmse000939 1 109 1 1 1 C5 C 13 73.9341 4 C19 bmse000939 1 110 1 1 1 C5 C 13 72.8293 4 C19 bmse000939 1 111 1 1 1 C5 C 13 72.1706 4 C19 bmse000939 1 112 1 1 1 C5 C 13 72.1539 4 C19 bmse000939 1 113 1 1 1 C1 C 13 63.287 4 C20 bmse000939 1 114 1 1 1 C1 C 13 63.270 4 C20 bmse000939 1 115 1 1 1 C1 C 13 62.736 4 C20 bmse000939 1 116 1 1 1 C1 C 13 62.603 4 C20 bmse000939 1 117 1 1 1 H35 H 1 3.867 4 H24 bmse000939 1 118 1 1 1 H35 H 1 3.733 4 H24 bmse000939 1 119 1 1 1 H35 H 1 3.611 4 H24 bmse000939 1 120 1 1 1 H35 H 1 3.487 4 H24 bmse000939 1 121 1 1 1 H35 H 1 3.412 4 H24 bmse000939 1 122 1 1 1 H35 H 1 3.294 4 H24 bmse000939 1 123 1 1 1 H29 H 1 3.867 4 H25 bmse000939 1 124 1 1 1 H29 H 1 3.733 4 H25 bmse000939 1 125 1 1 1 H29 H 1 3.611 4 H25 bmse000939 1 126 1 1 1 H29 H 1 3.487 4 H25 bmse000939 1 127 1 1 1 H29 H 1 3.412 4 H25 bmse000939 1 128 1 1 1 H29 H 1 3.294 4 H25 bmse000939 1 129 1 1 1 H32 H 1 3.867 4 H26 bmse000939 1 130 1 1 1 H32 H 1 3.733 4 H26 bmse000939 1 131 1 1 1 H32 H 1 3.611 4 H26 bmse000939 1 132 1 1 1 H32 H 1 3.487 4 H26 bmse000939 1 133 1 1 1 H32 H 1 3.412 4 H26 bmse000939 1 134 1 1 1 H32 H 1 3.294 4 H26 bmse000939 1 135 1 1 1 H26 H 1 3.867 4 H27 bmse000939 1 136 1 1 1 H26 H 1 3.733 4 H27 bmse000939 1 137 1 1 1 H26 H 1 3.611 4 H27 bmse000939 1 138 1 1 1 H26 H 1 3.487 4 H27 bmse000939 1 139 1 1 1 H26 H 1 3.412 4 H27 bmse000939 1 140 1 1 1 H26 H 1 3.294 4 H27 bmse000939 1 141 1 1 1 H27 H 1 3.867 4 H28 bmse000939 1 142 1 1 1 H27 H 1 3.733 4 H28 bmse000939 1 143 1 1 1 H27 H 1 3.611 4 H28 bmse000939 1 144 1 1 1 H27 H 1 3.487 4 H28 bmse000939 1 145 1 1 1 H27 H 1 3.412 4 H28 bmse000939 1 146 1 1 1 H27 H 1 3.294 4 H28 bmse000939 1 147 1 1 1 H37 H 1 4.505 1 H29 bmse000939 1 148 1 1 1 H33 H 1 3.867 4 H30 bmse000939 1 149 1 1 1 H33 H 1 3.733 4 H30 bmse000939 1 150 1 1 1 H33 H 1 3.611 4 H30 bmse000939 1 151 1 1 1 H33 H 1 3.487 4 H30 bmse000939 1 152 1 1 1 H33 H 1 3.412 4 H30 bmse000939 1 153 1 1 1 H33 H 1 3.294 4 H30 bmse000939 1 154 1 1 1 H36 H 1 5.220 1 H32 bmse000939 1 155 1 1 1 H36 H 1 4.657 1 H32 bmse000939 1 156 1 1 1 H34 H 1 3.867 4 H34 bmse000939 1 157 1 1 1 H34 H 1 3.733 4 H34 bmse000939 1 158 1 1 1 H34 H 1 3.611 4 H34 bmse000939 1 159 1 1 1 H34 H 1 3.487 4 H34 bmse000939 1 160 1 1 1 H34 H 1 3.412 4 H34 bmse000939 1 161 1 1 1 H34 H 1 3.294 4 H34 bmse000939 1 162 1 1 1 H28 H 1 3.867 4 H37 bmse000939 1 163 1 1 1 H28 H 1 3.733 4 H37 bmse000939 1 164 1 1 1 H28 H 1 3.611 4 H37 bmse000939 1 165 1 1 1 H28 H 1 3.487 4 H37 bmse000939 1 166 1 1 1 H28 H 1 3.412 4 H37 bmse000939 1 167 1 1 1 H28 H 1 3.294 4 H37 bmse000939 1 168 1 1 1 H31 H 1 3.867 4 H38 bmse000939 1 169 1 1 1 H31 H 1 3.733 4 H38 bmse000939 1 170 1 1 1 H31 H 1 3.611 4 H38 bmse000939 1 171 1 1 1 H31 H 1 3.487 4 H38 bmse000939 1 172 1 1 1 H31 H 1 3.412 4 H38 bmse000939 1 173 1 1 1 H31 H 1 3.294 4 H38 bmse000939 1 174 1 1 1 H30 H 1 3.867 4 H40 bmse000939 1 175 1 1 1 H30 H 1 3.733 4 H40 bmse000939 1 176 1 1 1 H30 H 1 3.611 4 H40 bmse000939 1 177 1 1 1 H30 H 1 3.487 4 H40 bmse000939 1 178 1 1 1 H30 H 1 3.412 4 H40 bmse000939 1 179 1 1 1 H30 H 1 3.294 4 H40 bmse000939 1 180 1 1 1 H24 H 1 3.867 4 H41 bmse000939 1 181 1 1 1 H24 H 1 3.733 4 H41 bmse000939 1 182 1 1 1 H24 H 1 3.611 4 H41 bmse000939 1 183 1 1 1 H24 H 1 3.487 4 H41 bmse000939 1 184 1 1 1 H24 H 1 3.412 4 H41 bmse000939 1 185 1 1 1 H24 H 1 3.294 4 H41 bmse000939 1 186 1 1 1 H25 H 1 3.867 4 H42 bmse000939 1 187 1 1 1 H25 H 1 3.733 4 H42 bmse000939 1 188 1 1 1 H25 H 1 3.611 4 H42 bmse000939 1 189 1 1 1 H25 H 1 3.487 4 H42 bmse000939 1 190 1 1 1 H25 H 1 3.412 4 H42 bmse000939 1 191 1 1 1 H25 H 1 3.294 4 H42 bmse000939 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 1 bmse000939 1 1 14 bmse000939 1 1 27 bmse000939 1 1 46 bmse000939 1 1 61 bmse000939 1 1 74 bmse000939 1 1 87 bmse000939 1 1 100 bmse000939 1 2 2 bmse000939 1 2 15 bmse000939 1 2 28 bmse000939 1 2 47 bmse000939 1 2 62 bmse000939 1 2 75 bmse000939 1 2 88 bmse000939 1 2 101 bmse000939 1 3 3 bmse000939 1 3 16 bmse000939 1 3 29 bmse000939 1 3 48 bmse000939 1 3 63 bmse000939 1 3 76 bmse000939 1 3 89 bmse000939 1 3 102 bmse000939 1 4 4 bmse000939 1 4 17 bmse000939 1 4 30 bmse000939 1 4 49 bmse000939 1 4 64 bmse000939 1 4 77 bmse000939 1 4 90 bmse000939 1 4 103 bmse000939 1 5 5 bmse000939 1 5 18 bmse000939 1 5 31 bmse000939 1 5 50 bmse000939 1 5 65 bmse000939 1 5 78 bmse000939 1 5 91 bmse000939 1 5 104 bmse000939 1 6 6 bmse000939 1 6 19 bmse000939 1 6 32 bmse000939 1 6 51 bmse000939 1 6 66 bmse000939 1 6 79 bmse000939 1 6 92 bmse000939 1 6 105 bmse000939 1 7 7 bmse000939 1 7 20 bmse000939 1 7 33 bmse000939 1 7 52 bmse000939 1 7 67 bmse000939 1 7 80 bmse000939 1 7 93 bmse000939 1 7 106 bmse000939 1 8 8 bmse000939 1 8 21 bmse000939 1 8 34 bmse000939 1 8 53 bmse000939 1 8 68 bmse000939 1 8 81 bmse000939 1 8 94 bmse000939 1 8 107 bmse000939 1 9 9 bmse000939 1 9 22 bmse000939 1 9 35 bmse000939 1 9 54 bmse000939 1 9 69 bmse000939 1 9 82 bmse000939 1 9 95 bmse000939 1 9 108 bmse000939 1 10 10 bmse000939 1 10 23 bmse000939 1 10 36 bmse000939 1 10 55 bmse000939 1 10 70 bmse000939 1 10 83 bmse000939 1 10 96 bmse000939 1 10 109 bmse000939 1 11 11 bmse000939 1 11 24 bmse000939 1 11 37 bmse000939 1 11 56 bmse000939 1 11 71 bmse000939 1 11 84 bmse000939 1 11 97 bmse000939 1 11 110 bmse000939 1 12 12 bmse000939 1 12 25 bmse000939 1 12 38 bmse000939 1 12 57 bmse000939 1 12 72 bmse000939 1 12 85 bmse000939 1 12 98 bmse000939 1 12 111 bmse000939 1 13 13 bmse000939 1 13 26 bmse000939 1 13 39 bmse000939 1 13 58 bmse000939 1 13 73 bmse000939 1 13 86 bmse000939 1 13 99 bmse000939 1 13 112 bmse000939 1 14 40 bmse000939 1 14 113 bmse000939 1 15 41 bmse000939 1 15 114 bmse000939 1 16 42 bmse000939 1 16 115 bmse000939 1 17 43 bmse000939 1 17 116 bmse000939 1 18 117 bmse000939 1 18 123 bmse000939 1 18 129 bmse000939 1 18 135 bmse000939 1 18 141 bmse000939 1 18 148 bmse000939 1 18 156 bmse000939 1 18 162 bmse000939 1 18 168 bmse000939 1 18 174 bmse000939 1 18 180 bmse000939 1 18 186 bmse000939 1 19 118 bmse000939 1 19 124 bmse000939 1 19 130 bmse000939 1 19 136 bmse000939 1 19 142 bmse000939 1 19 149 bmse000939 1 19 157 bmse000939 1 19 163 bmse000939 1 19 169 bmse000939 1 19 175 bmse000939 1 19 181 bmse000939 1 19 187 bmse000939 1 20 119 bmse000939 1 20 125 bmse000939 1 20 131 bmse000939 1 20 137 bmse000939 1 20 143 bmse000939 1 20 150 bmse000939 1 20 158 bmse000939 1 20 164 bmse000939 1 20 170 bmse000939 1 20 176 bmse000939 1 20 182 bmse000939 1 20 188 bmse000939 1 21 120 bmse000939 1 21 126 bmse000939 1 21 132 bmse000939 1 21 138 bmse000939 1 21 144 bmse000939 1 21 151 bmse000939 1 21 159 bmse000939 1 21 165 bmse000939 1 21 171 bmse000939 1 21 177 bmse000939 1 21 183 bmse000939 1 21 189 bmse000939 1 22 121 bmse000939 1 22 127 bmse000939 1 22 133 bmse000939 1 22 139 bmse000939 1 22 145 bmse000939 1 22 152 bmse000939 1 22 160 bmse000939 1 22 166 bmse000939 1 22 172 bmse000939 1 22 178 bmse000939 1 22 184 bmse000939 1 22 190 bmse000939 1 23 122 bmse000939 1 23 128 bmse000939 1 23 134 bmse000939 1 23 140 bmse000939 1 23 146 bmse000939 1 23 153 bmse000939 1 23 161 bmse000939 1 23 167 bmse000939 1 23 173 bmse000939 1 23 179 bmse000939 1 23 185 bmse000939 1 23 191 bmse000939 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 bmse000939 _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' 9615.38461538462 bmse000939 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000939 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000939 1 2 bmse000939 1 3 bmse000939 1 4 bmse000939 1 5 bmse000939 1 6 bmse000939 1 7 bmse000939 1 8 bmse000939 1 9 bmse000939 1 10 bmse000939 1 11 bmse000939 1 12 bmse000939 1 13 bmse000939 1 14 bmse000939 1 15 bmse000939 1 16 bmse000939 1 17 bmse000939 1 18 bmse000939 1 19 bmse000939 1 20 bmse000939 1 21 bmse000939 1 22 bmse000939 1 23 bmse000939 1 24 bmse000939 1 25 bmse000939 1 26 bmse000939 1 27 bmse000939 1 28 bmse000939 1 29 bmse000939 1 30 bmse000939 1 31 bmse000939 1 32 bmse000939 1 33 bmse000939 1 34 bmse000939 1 35 bmse000939 1 36 bmse000939 1 37 bmse000939 1 38 bmse000939 1 39 bmse000939 1 40 bmse000939 1 41 bmse000939 1 42 bmse000939 1 43 bmse000939 1 44 bmse000939 1 45 bmse000939 1 46 bmse000939 1 47 bmse000939 1 48 bmse000939 1 49 bmse000939 1 50 bmse000939 1 51 bmse000939 1 52 bmse000939 1 53 bmse000939 1 54 bmse000939 1 55 bmse000939 1 56 bmse000939 1 57 bmse000939 1 58 bmse000939 1 59 bmse000939 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.34 Height bmse000939 1 2 1.37 Height bmse000939 1 3 2.04 Height bmse000939 1 4 2.10 Height bmse000939 1 5 2.94 Height bmse000939 1 6 3.00 Height bmse000939 1 7 1.06 Height bmse000939 1 8 1.32 Height bmse000939 1 9 0.62 Height bmse000939 1 10 1.75 Height bmse000939 1 11 1.91 Height bmse000939 1 12 1.93 Height bmse000939 1 13 2.41 Height bmse000939 1 14 1.42 Height bmse000939 1 15 1.38 Height bmse000939 1 16 1.52 Height bmse000939 1 17 1.13 Height bmse000939 1 18 0.65 Height bmse000939 1 19 1.31 Height bmse000939 1 20 1.85 Height bmse000939 1 21 1.80 Height bmse000939 1 22 1.09 Height bmse000939 1 23 1.93 Height bmse000939 1 24 2.20 Height bmse000939 1 25 1.69 Height bmse000939 1 26 1.80 Height bmse000939 1 27 0.50 Height bmse000939 1 28 2.09 Height bmse000939 1 29 3.39 Height bmse000939 1 30 2.43 Height bmse000939 1 31 1.76 Height bmse000939 1 32 0.95 Height bmse000939 1 33 0.88 Height bmse000939 1 34 0.64 Height bmse000939 1 35 1.45 Height bmse000939 1 36 1.21 Height bmse000939 1 37 0.86 Height bmse000939 1 38 0.85 Height bmse000939 1 39 0.73 Height bmse000939 1 40 1.16 Height bmse000939 1 41 1.76 Height bmse000939 1 42 2.72 Height bmse000939 1 43 1.95 Height bmse000939 1 44 2.45 Height bmse000939 1 45 1.24 Height bmse000939 1 46 1.58 Height bmse000939 1 47 1.25 Height bmse000939 1 48 1.41 Height bmse000939 1 49 2.31 Height bmse000939 1 50 2.67 Height bmse000939 1 51 1.05 Height bmse000939 1 52 0.84 Height bmse000939 1 53 1.36 Height bmse000939 1 54 1.10 Height bmse000939 1 55 1.63 Height bmse000939 1 56 0.83 Height bmse000939 1 57 1.51 Height bmse000939 1 58 1.82 Height bmse000939 1 59 1.01 Height bmse000939 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 5.2232 bmse000939 1 2 1 5.2170 bmse000939 1 3 1 4.6644 bmse000939 1 4 1 4.6511 bmse000939 1 5 1 4.5107 bmse000939 1 6 1 4.4975 bmse000939 1 7 1 3.9615 bmse000939 1 8 1 3.9581 bmse000939 1 9 1 3.9491 bmse000939 1 10 1 3.9407 bmse000939 1 11 1 3.9381 bmse000939 1 12 1 3.9222 bmse000939 1 13 1 3.9016 bmse000939 1 14 1 3.8732 bmse000939 1 15 1 3.8692 bmse000939 1 16 1 3.8660 bmse000939 1 17 1 3.8585 bmse000939 1 18 1 3.8285 bmse000939 1 19 1 3.8182 bmse000939 1 20 1 3.8106 bmse000939 1 21 1 3.7975 bmse000939 1 22 1 3.7896 bmse000939 1 23 1 3.7479 bmse000939 1 24 1 3.7382 bmse000939 1 25 1 3.7272 bmse000939 1 26 1 3.7175 bmse000939 1 27 1 3.6650 bmse000939 1 28 1 3.6508 bmse000939 1 29 1 3.6350 bmse000939 1 30 1 3.6179 bmse000939 1 31 1 3.6034 bmse000939 1 32 1 3.5981 bmse000939 1 33 1 3.5950 bmse000939 1 34 1 3.5874 bmse000939 1 35 1 3.5831 bmse000939 1 36 1 3.5771 bmse000939 1 37 1 3.5668 bmse000939 1 38 1 3.5605 bmse000939 1 39 1 3.5224 bmse000939 1 40 1 3.5191 bmse000939 1 41 1 3.5070 bmse000939 1 42 1 3.5038 bmse000939 1 43 1 3.4916 bmse000939 1 44 1 3.4884 bmse000939 1 45 1 3.4814 bmse000939 1 46 1 3.4780 bmse000939 1 47 1 3.4748 bmse000939 1 48 1 3.4684 bmse000939 1 49 1 3.4267 bmse000939 1 50 1 3.4112 bmse000939 1 51 1 3.3953 bmse000939 1 52 1 3.3296 bmse000939 1 53 1 3.3223 bmse000939 1 54 1 3.3144 bmse000939 1 55 1 3.3071 bmse000939 1 56 1 3.3006 bmse000939 1 57 1 3.2914 bmse000939 1 58 1 3.2766 bmse000939 1 59 1 3.2626 bmse000939 1 stop_ save_