data_bmse000876 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000876 _Entry.Title D_trehalose _Entry.Version_type update _Entry.Submission_date 2011-11-23 _Entry.Accession_date 2011-11-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000876 _Entry.BMRB_internal_directory_name D_trehalose 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. ? bmse000876 2 Mark Anderson M. E. bmse000876 3 John Markley J. L. bmse000876 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 bmse000876 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000876 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000876 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 38 bmse000876 '1H chemical shifts' 46 bmse000876 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 . . 2011-11-23 2011-11-23 original BMRB 'Original spectra from BMRB' bmse000876 2 . . 2011-12-14 2011-11-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000876 3 . . 2012-09-13 2011-11-23 update BMRB 'Added PubChem SID 134228443 to database loop' bmse000876 4 . . 2012-09-18 2011-11-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000876 5 . . 2012-10-12 2011-11-23 update BMRB 'Set assigned_chemical_shifts with data from bmse000125' bmse000876 6 . . 2012-10-17 2011-11-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000876 7 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000876 8 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000876 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000876 _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. bmse000876 1 2 T. Barrett T. ? bmse000876 1 3 D. Benson D. A. bmse000876 1 4 S. Bryant S. H. bmse000876 1 5 K. Canese K. ? bmse000876 1 6 V. Chetvenin V. ? bmse000876 1 7 D. Church D. M. bmse000876 1 8 M. DiCuccio M. ? bmse000876 1 9 R. Edgar R. ? bmse000876 1 10 S. Federhen S. ? bmse000876 1 11 L. Geer L. Y. bmse000876 1 12 W. Helmberg W. ? bmse000876 1 13 Y. Kapustin Y. ? bmse000876 1 14 D. Kenton D. L. bmse000876 1 15 O. Khovayko O. ? bmse000876 1 16 D. Lipman D. J. bmse000876 1 17 T. Madden T. L. bmse000876 1 18 D. Maglott D. R. bmse000876 1 19 J. Ostell J. ? bmse000876 1 20 K. Pruitt K. D. bmse000876 1 21 G. Schuler G. D. bmse000876 1 22 L. Schriml L. M. bmse000876 1 23 E. Sequeira E. ? bmse000876 1 24 S. Sherry S. T. bmse000876 1 25 K. Sirotkin K. ? bmse000876 1 26 A. Souvorov A. ? bmse000876 1 27 G. Starchenko G. ? bmse000876 1 28 T. Suzek T. O. bmse000876 1 29 R. Tatusov R. ? bmse000876 1 30 T. Tatusova T. A. bmse000876 1 31 L. Bagner L. ? bmse000876 1 32 E. Yaschenko E. ? bmse000876 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000876 _Assembly.ID 1 _Assembly.Name D-Trehalose _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_trehalose 1 $D_trehalose yes native no no bmse000876 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_trehalose _Entity.Sf_category entity _Entity.Sf_framecode D_trehalose _Entity.Entry_ID bmse000876 _Entity.ID 1 _Entity.Name D-Trehalose _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 bmse000876 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 bmse000876 _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_trehalose n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000876 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 bmse000876 _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_trehalose 'chemical synthesis' bmse000876 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 bmse000876 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-Trehalose _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/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 bmse000876.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000876.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 'alpha-D-Glucopyranoside, alpha-D-glucopyranosyl' synonym bmse000876 1 'TREHALOSE, DIHYDRATE' synonym bmse000876 1 alpha-D-Trehalose synonym bmse000876 1 Mycose synonym bmse000876 1 Trehalose synonym bmse000876 1 'Ergot sugar' synonym bmse000876 1 alpha,alpha-Trehalose synonym bmse000876 1 alpha,alpha'-Trehalose synonym bmse000876 1 TREHALOSE synonym bmse000876 1 'Natural trehalose' synonym bmse000876 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)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 ; INCHI na na bmse000876 1 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHI ALATIS 3.003 bmse000876 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-triol ; IUPAC bmse000876 1 ; (2R,3R,4S,5R,6R)-2-methylol-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmse000876 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmse000876 1 ; (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmse000876 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]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O bmse000876 1 canonical C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O bmse000876 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 C11 C 6.0010 -1.0000 1 bmse000876 1 C9 C 6.0010 -2.0000 2 bmse000876 1 C7 C 5.1350 -2.5000 3 bmse000876 1 C5 C 4.2690 -2.0000 4 bmse000876 1 C3 C 4.2690 -1.0000 5 bmse000876 1 C1 C 3.4030 -0.5000 6 bmse000876 1 O23 O 6.8671 -0.5000 7 bmse000876 1 O19 O 6.8671 -2.5000 8 bmse000876 1 O17 O 5.1350 -3.5000 9 bmse000876 1 O15 O 3.4030 -2.5000 10 bmse000876 1 O21 O 5.1350 -0.5000 11 bmse000876 1 O13 O 2.5369 -1.0000 12 bmse000876 1 C12 C 6.8671 0.5000 13 bmse000876 1 C10 C 7.7331 1.0000 14 bmse000876 1 C8 C 7.7331 2.0000 15 bmse000876 1 C6 C 6.8671 2.5000 16 bmse000876 1 C4 C 6.0010 2.0000 17 bmse000876 1 C2 C 5.1350 2.5000 18 bmse000876 1 O20 O 8.5991 0.5000 19 bmse000876 1 O18 O 8.5991 2.5000 20 bmse000876 1 O16 O 6.8671 3.5000 21 bmse000876 1 O22 O 6.0010 1.0000 22 bmse000876 1 O14 O 5.1350 3.5000 23 bmse000876 1 H36 H 6.5380 -1.3100 24 bmse000876 1 H34 H 6.5380 -1.6900 25 bmse000876 1 H32 H 5.6719 -2.8100 26 bmse000876 1 H30 H 4.2690 -2.6200 27 bmse000876 1 H28 H 4.2690 -0.3800 28 bmse000876 1 H24 H 3.8015 -0.0251 29 bmse000876 1 H25 H 3.0044 -0.0251 30 bmse000876 1 H44 H 6.8671 -3.1200 31 bmse000876 1 H42 H 4.5981 -3.8100 32 bmse000876 1 H40 H 3.4030 -3.1200 33 bmse000876 1 H38 H 2.0000 -0.6900 34 bmse000876 1 H37 H 7.4040 0.1900 35 bmse000876 1 H35 H 7.7331 0.3800 36 bmse000876 1 H33 H 7.7331 2.6200 37 bmse000876 1 H31 H 6.3301 2.8100 38 bmse000876 1 H29 H 5.4641 1.6900 39 bmse000876 1 H26 H 4.5244 2.6077 40 bmse000876 1 H27 H 4.9230 1.9174 41 bmse000876 1 H45 H 9.1360 0.8100 42 bmse000876 1 H43 H 8.5991 3.1200 43 bmse000876 1 H41 H 7.4040 3.8100 44 bmse000876 1 H39 H 4.5981 3.8100 45 bmse000876 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C11 C1 BMRB bmse000876 1 C9 C2 BMRB bmse000876 1 C7 C3 BMRB bmse000876 1 C5 C4 BMRB bmse000876 1 C3 C5 BMRB bmse000876 1 C1 C6 BMRB bmse000876 1 O23 O7 BMRB bmse000876 1 O19 O8 BMRB bmse000876 1 O17 O9 BMRB bmse000876 1 O15 O10 BMRB bmse000876 1 O21 O11 BMRB bmse000876 1 O13 O12 BMRB bmse000876 1 C12 C13 BMRB bmse000876 1 C10 C14 BMRB bmse000876 1 C8 C15 BMRB bmse000876 1 C6 C16 BMRB bmse000876 1 C4 C17 BMRB bmse000876 1 C2 C18 BMRB bmse000876 1 O20 O19 BMRB bmse000876 1 O18 O20 BMRB bmse000876 1 O16 O21 BMRB bmse000876 1 O22 O22 BMRB bmse000876 1 O14 O23 BMRB bmse000876 1 H36 H24 BMRB bmse000876 1 H34 H25 BMRB bmse000876 1 H32 H26 BMRB bmse000876 1 H30 H27 BMRB bmse000876 1 H28 H28 BMRB bmse000876 1 H24 H29 BMRB bmse000876 1 H25 H30 BMRB bmse000876 1 H44 H31 BMRB bmse000876 1 H42 H32 BMRB bmse000876 1 H40 H33 BMRB bmse000876 1 H38 H34 BMRB bmse000876 1 H37 H35 BMRB bmse000876 1 H35 H36 BMRB bmse000876 1 H33 H37 BMRB bmse000876 1 H31 H38 BMRB bmse000876 1 H29 H39 BMRB bmse000876 1 H26 H40 BMRB bmse000876 1 H27 H41 BMRB bmse000876 1 H45 H42 BMRB bmse000876 1 H43 H43 BMRB bmse000876 1 H41 H44 BMRB bmse000876 1 H39 H45 BMRB bmse000876 1 C11 C11 ALATIS bmse000876 1 C9 C9 ALATIS bmse000876 1 C7 C7 ALATIS bmse000876 1 C5 C5 ALATIS bmse000876 1 C3 C3 ALATIS bmse000876 1 C1 C1 ALATIS bmse000876 1 O23 O23 ALATIS bmse000876 1 O19 O19 ALATIS bmse000876 1 O17 O17 ALATIS bmse000876 1 O15 O15 ALATIS bmse000876 1 O21 O21 ALATIS bmse000876 1 O13 O13 ALATIS bmse000876 1 C12 C12 ALATIS bmse000876 1 C10 C10 ALATIS bmse000876 1 C8 C8 ALATIS bmse000876 1 C6 C6 ALATIS bmse000876 1 C4 C4 ALATIS bmse000876 1 C2 C2 ALATIS bmse000876 1 O20 O20 ALATIS bmse000876 1 O18 O18 ALATIS bmse000876 1 O16 O16 ALATIS bmse000876 1 O22 O22 ALATIS bmse000876 1 O14 O14 ALATIS bmse000876 1 H36 H36 ALATIS bmse000876 1 H34 H34 ALATIS bmse000876 1 H32 H32 ALATIS bmse000876 1 H30 H30 ALATIS bmse000876 1 H28 H28 ALATIS bmse000876 1 H24 H24 ALATIS bmse000876 1 H25 H25 ALATIS bmse000876 1 H44 H44 ALATIS bmse000876 1 H42 H42 ALATIS bmse000876 1 H40 H40 ALATIS bmse000876 1 H38 H38 ALATIS bmse000876 1 H37 H37 ALATIS bmse000876 1 H35 H35 ALATIS bmse000876 1 H33 H33 ALATIS bmse000876 1 H31 H31 ALATIS bmse000876 1 H29 H29 ALATIS bmse000876 1 H26 H26 ALATIS bmse000876 1 H27 H27 ALATIS bmse000876 1 H45 H45 ALATIS bmse000876 1 H43 H43 ALATIS bmse000876 1 H41 H41 ALATIS bmse000876 1 H39 H39 ALATIS bmse000876 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 C11 C9 bmse000876 1 2 covalent SING C11 O23 bmse000876 1 3 covalent SING C11 O21 bmse000876 1 4 covalent SING C11 H36 bmse000876 1 5 covalent SING C9 C7 bmse000876 1 6 covalent SING C9 O19 bmse000876 1 7 covalent SING C9 H34 bmse000876 1 8 covalent SING C7 C5 bmse000876 1 9 covalent SING C7 O17 bmse000876 1 10 covalent SING C7 H32 bmse000876 1 11 covalent SING C5 C3 bmse000876 1 12 covalent SING C5 O15 bmse000876 1 13 covalent SING C5 H30 bmse000876 1 14 covalent SING C3 C1 bmse000876 1 15 covalent SING C3 O21 bmse000876 1 16 covalent SING C3 H28 bmse000876 1 17 covalent SING C1 O13 bmse000876 1 18 covalent SING C1 H24 bmse000876 1 19 covalent SING C1 H25 bmse000876 1 20 covalent SING O23 C12 bmse000876 1 21 covalent SING O19 H44 bmse000876 1 22 covalent SING O17 H42 bmse000876 1 23 covalent SING O15 H40 bmse000876 1 24 covalent SING O13 H38 bmse000876 1 25 covalent SING C12 C10 bmse000876 1 26 covalent SING C12 O22 bmse000876 1 27 covalent SING C12 H37 bmse000876 1 28 covalent SING C10 C8 bmse000876 1 29 covalent SING C10 O20 bmse000876 1 30 covalent SING C10 H35 bmse000876 1 31 covalent SING C8 C6 bmse000876 1 32 covalent SING C8 O18 bmse000876 1 33 covalent SING C8 H33 bmse000876 1 34 covalent SING C6 C4 bmse000876 1 35 covalent SING C6 O16 bmse000876 1 36 covalent SING C6 H31 bmse000876 1 37 covalent SING C4 C2 bmse000876 1 38 covalent SING C4 O22 bmse000876 1 39 covalent SING C4 H29 bmse000876 1 40 covalent SING C2 O14 bmse000876 1 41 covalent SING C2 H26 bmse000876 1 42 covalent SING C2 H27 bmse000876 1 43 covalent SING O20 H45 bmse000876 1 44 covalent SING O18 H43 bmse000876 1 45 covalent SING O16 H41 bmse000876 1 46 covalent SING O14 H39 bmse000876 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 134228443 sid D-Trehalose 'matching entry' bmse000876 1 no PubChem 150495 sid D-Trehalose 'matching entry' bmse000876 1 no PubChem 7427 cid D-Trehalose 'matching entry' bmse000876 1 no PubChem 4320 sid D-Trehalose 'matching entry' bmse000876 1 no KEGG C01083 'compound ID' D-Trehalose 'matching entry' bmse000876 1 no 'CAS Registry' 99-20-7 'registry number' D-Trehalose 'matching entry' bmse000876 1 no CHEBI 16551 ? D-Trehalose 'matching entry' bmse000876 1 no NSC 2093 ? D-Trehalose 'matching entry' bmse000876 1 no EINECS 202-739-6 ? D-Trehalose 'matching entry' bmse000876 1 no PDB TRE 'Chemical Component' D-Trehalose 'matching entry' bmse000876 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 bmse000876 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000876 _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 D-Trehalose 'natural abundance' 1 $D_trehalose Solute 100 mM sigma/aldrich 'D-Trehalose dihydrate' bmse000876 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000876 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000876 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000876 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000876 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 bmse000876 _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 bmse000876 1 temperature 298 K bmse000876 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000876 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000876 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000876 1 Processing bmse000876 1 'Data analysis' bmse000876 1 'Peak picking' bmse000876 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 bmse000876 _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 bmse000876 _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 bmse000876 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000876 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000876 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000876 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000876 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000876 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000876 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' bmse000876 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000876 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000876 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000876 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000876 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000876 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000876 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000876 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000876 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000876 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000876 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000876 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000876 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000876 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000876 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000876 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000876 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000876 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000876 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000876 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000876 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000876 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 bmse000876 _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 bmse000876 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000876 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 bmse000876 _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 bmse000125' 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 C11 C 13 95.960 1 C1 bmse000876 1 2 1 1 1 C11 C 13 95.900 1 C1 bmse000876 1 3 1 1 1 C9 C 13 75.215 4 C2 bmse000876 1 4 1 1 1 C9 C 13 74.875 4 C2 bmse000876 1 5 1 1 1 C9 C 13 73.765 4 C2 bmse000876 1 6 1 1 1 C9 C 13 72.400 4 C2 bmse000876 1 7 1 1 1 C7 C 13 75.215 4 C3 bmse000876 1 8 1 1 1 C7 C 13 74.875 4 C3 bmse000876 1 9 1 1 1 C7 C 13 73.765 4 C3 bmse000876 1 10 1 1 1 C7 C 13 72.400 4 C3 bmse000876 1 11 1 1 1 C5 C 13 75.215 4 C4 bmse000876 1 12 1 1 1 C5 C 13 74.875 4 C4 bmse000876 1 13 1 1 1 C5 C 13 73.765 4 C4 bmse000876 1 14 1 1 1 C5 C 13 72.400 4 C4 bmse000876 1 15 1 1 1 C3 C 13 75.215 4 C5 bmse000876 1 16 1 1 1 C3 C 13 74.875 4 C5 bmse000876 1 17 1 1 1 C3 C 13 73.765 4 C5 bmse000876 1 18 1 1 1 C3 C 13 72.400 4 C5 bmse000876 1 19 1 1 1 C1 C 13 63.225 1 C6 bmse000876 1 20 1 1 1 C12 C 13 95.960 1 C13 bmse000876 1 21 1 1 1 C12 C 13 95.900 1 C13 bmse000876 1 22 1 1 1 C10 C 13 75.215 4 C14 bmse000876 1 23 1 1 1 C10 C 13 74.875 4 C14 bmse000876 1 24 1 1 1 C10 C 13 73.765 4 C14 bmse000876 1 25 1 1 1 C10 C 13 72.400 4 C14 bmse000876 1 26 1 1 1 C8 C 13 75.215 4 C15 bmse000876 1 27 1 1 1 C8 C 13 74.875 4 C15 bmse000876 1 28 1 1 1 C8 C 13 73.765 4 C15 bmse000876 1 29 1 1 1 C8 C 13 72.400 4 C15 bmse000876 1 30 1 1 1 C6 C 13 75.215 4 C16 bmse000876 1 31 1 1 1 C6 C 13 74.875 4 C16 bmse000876 1 32 1 1 1 C6 C 13 73.765 4 C16 bmse000876 1 33 1 1 1 C6 C 13 72.400 4 C16 bmse000876 1 34 1 1 1 C4 C 13 75.215 4 C17 bmse000876 1 35 1 1 1 C4 C 13 74.875 4 C17 bmse000876 1 36 1 1 1 C4 C 13 73.765 4 C17 bmse000876 1 37 1 1 1 C4 C 13 72.400 4 C17 bmse000876 1 38 1 1 1 C2 C 13 63.225 1 C18 bmse000876 1 39 1 1 1 H36 H 1 5.187 1 H24 bmse000876 1 40 1 1 1 H34 H 1 3.864 4 H25 bmse000876 1 41 1 1 1 H34 H 1 3.824 4 H25 bmse000876 1 42 1 1 1 H34 H 1 3.753 4 H25 bmse000876 1 43 1 1 1 H34 H 1 3.639 4 H25 bmse000876 1 44 1 1 1 H34 H 1 3.440 4 H25 bmse000876 1 45 1 1 1 H32 H 1 3.864 4 H26 bmse000876 1 46 1 1 1 H32 H 1 3.824 4 H26 bmse000876 1 47 1 1 1 H32 H 1 3.753 4 H26 bmse000876 1 48 1 1 1 H32 H 1 3.639 4 H26 bmse000876 1 49 1 1 1 H32 H 1 3.440 4 H26 bmse000876 1 50 1 1 1 H30 H 1 3.864 4 H27 bmse000876 1 51 1 1 1 H30 H 1 3.824 4 H27 bmse000876 1 52 1 1 1 H30 H 1 3.753 4 H27 bmse000876 1 53 1 1 1 H30 H 1 3.639 4 H27 bmse000876 1 54 1 1 1 H30 H 1 3.440 4 H27 bmse000876 1 55 1 1 1 H28 H 1 3.864 4 H28 bmse000876 1 56 1 1 1 H28 H 1 3.824 4 H28 bmse000876 1 57 1 1 1 H28 H 1 3.753 4 H28 bmse000876 1 58 1 1 1 H28 H 1 3.639 4 H28 bmse000876 1 59 1 1 1 H28 H 1 3.440 4 H28 bmse000876 1 60 1 1 1 H24 H 1 3.753 4 H29 bmse000876 1 61 1 1 1 H25 H 1 3.753 4 H30 bmse000876 1 62 1 1 1 H37 H 1 5.187 1 H35 bmse000876 1 63 1 1 1 H35 H 1 3.864 4 H36 bmse000876 1 64 1 1 1 H35 H 1 3.824 4 H36 bmse000876 1 65 1 1 1 H35 H 1 3.753 4 H36 bmse000876 1 66 1 1 1 H35 H 1 3.639 4 H36 bmse000876 1 67 1 1 1 H35 H 1 3.440 4 H36 bmse000876 1 68 1 1 1 H33 H 1 3.864 4 H37 bmse000876 1 69 1 1 1 H33 H 1 3.824 4 H37 bmse000876 1 70 1 1 1 H33 H 1 3.753 4 H37 bmse000876 1 71 1 1 1 H33 H 1 3.639 4 H37 bmse000876 1 72 1 1 1 H33 H 1 3.440 4 H37 bmse000876 1 73 1 1 1 H31 H 1 3.864 4 H38 bmse000876 1 74 1 1 1 H31 H 1 3.824 4 H38 bmse000876 1 75 1 1 1 H31 H 1 3.753 4 H38 bmse000876 1 76 1 1 1 H31 H 1 3.639 4 H38 bmse000876 1 77 1 1 1 H31 H 1 3.440 4 H38 bmse000876 1 78 1 1 1 H29 H 1 3.864 4 H39 bmse000876 1 79 1 1 1 H29 H 1 3.824 4 H39 bmse000876 1 80 1 1 1 H29 H 1 3.753 4 H39 bmse000876 1 81 1 1 1 H29 H 1 3.639 4 H39 bmse000876 1 82 1 1 1 H29 H 1 3.440 4 H39 bmse000876 1 83 1 1 1 H26 H 1 3.753 4 H40 bmse000876 1 84 1 1 1 H27 H 1 3.753 4 H41 bmse000876 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000876 1 1 7 bmse000876 1 1 11 bmse000876 1 1 15 bmse000876 1 1 22 bmse000876 1 1 26 bmse000876 1 1 30 bmse000876 1 1 34 bmse000876 1 2 4 bmse000876 1 2 8 bmse000876 1 2 12 bmse000876 1 2 16 bmse000876 1 2 23 bmse000876 1 2 27 bmse000876 1 2 31 bmse000876 1 2 35 bmse000876 1 3 5 bmse000876 1 3 9 bmse000876 1 3 13 bmse000876 1 3 17 bmse000876 1 3 24 bmse000876 1 3 28 bmse000876 1 3 32 bmse000876 1 3 36 bmse000876 1 4 6 bmse000876 1 4 10 bmse000876 1 4 14 bmse000876 1 4 18 bmse000876 1 4 25 bmse000876 1 4 29 bmse000876 1 4 33 bmse000876 1 4 37 bmse000876 1 5 40 bmse000876 1 5 45 bmse000876 1 5 50 bmse000876 1 5 55 bmse000876 1 5 63 bmse000876 1 5 68 bmse000876 1 5 73 bmse000876 1 5 78 bmse000876 1 6 41 bmse000876 1 6 46 bmse000876 1 6 51 bmse000876 1 6 56 bmse000876 1 6 64 bmse000876 1 6 69 bmse000876 1 6 74 bmse000876 1 6 79 bmse000876 1 7 42 bmse000876 1 7 47 bmse000876 1 7 52 bmse000876 1 7 57 bmse000876 1 7 60 bmse000876 1 7 61 bmse000876 1 7 65 bmse000876 1 7 70 bmse000876 1 7 75 bmse000876 1 7 80 bmse000876 1 7 83 bmse000876 1 7 84 bmse000876 1 8 43 bmse000876 1 8 48 bmse000876 1 8 53 bmse000876 1 8 58 bmse000876 1 8 66 bmse000876 1 8 71 bmse000876 1 8 76 bmse000876 1 8 81 bmse000876 1 9 44 bmse000876 1 9 49 bmse000876 1 9 54 bmse000876 1 9 59 bmse000876 1 9 67 bmse000876 1 9 72 bmse000876 1 9 77 bmse000876 1 9 82 bmse000876 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 bmse000876 _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 bmse000876 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 bmse000876 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000876 1 2 bmse000876 1 3 bmse000876 1 4 bmse000876 1 5 bmse000876 1 6 bmse000876 1 7 bmse000876 1 8 bmse000876 1 9 bmse000876 1 10 bmse000876 1 11 bmse000876 1 12 bmse000876 1 13 bmse000876 1 14 bmse000876 1 15 bmse000876 1 16 bmse000876 1 17 bmse000876 1 18 bmse000876 1 19 bmse000876 1 20 bmse000876 1 21 bmse000876 1 22 bmse000876 1 23 bmse000876 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 14.43 Height bmse000876 1 2 14.54 Height bmse000876 1 3 13.56 Height bmse000876 1 4 15.00 Height bmse000876 1 5 11.32 Height bmse000876 1 6 12.63 Height bmse000876 1 7 9.95 Height bmse000876 1 8 5.76 Height bmse000876 1 9 5.23 Height bmse000876 1 10 5.11 Height bmse000876 1 11 6.17 Height bmse000876 1 12 5.85 Height bmse000876 1 13 10.90 Height bmse000876 1 14 8.14 Height bmse000876 1 15 7.65 Height bmse000876 1 16 5.83 Height bmse000876 1 17 10.00 Height bmse000876 1 18 9.64 Height bmse000876 1 19 8.53 Height bmse000876 1 20 8.48 Height bmse000876 1 21 8.72 Height bmse000876 1 22 14.58 Height bmse000876 1 23 7.45 Height bmse000876 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 5.1906 bmse000876 1 2 1 5.1842 bmse000876 1 3 1 3.8634 bmse000876 1 4 1 3.8476 bmse000876 1 5 1 3.8431 bmse000876 1 6 1 3.8401 bmse000876 1 7 1 3.8316 bmse000876 1 8 1 3.8194 bmse000876 1 9 1 3.8163 bmse000876 1 10 1 3.8115 bmse000876 1 11 1 3.8025 bmse000876 1 12 1 3.7999 bmse000876 1 13 1 3.7699 bmse000876 1 14 1 3.7611 bmse000876 1 15 1 3.7497 bmse000876 1 16 1 3.7411 bmse000876 1 17 1 3.6513 bmse000876 1 18 1 3.6450 bmse000876 1 19 1 3.6348 bmse000876 1 20 1 3.6284 bmse000876 1 21 1 3.4560 bmse000876 1 22 1 3.4402 bmse000876 1 23 1 3.4242 bmse000876 1 stop_ save_