data_18873 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18873 _Entry.Title ; Chemical shift assignment for Lewisx with a (CH2)3NH2 spacer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-04 _Entry.Accession_date 2012-12-04 _Entry.Last_release_date 2013-09-26 _Entry.Original_release_date 2013-09-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Chemical shift assignment for Lewisx with a (CH2)3NH2 spacer' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Mirko Zierke . . . 18873 2 Beat Ernst . . . 18873 3 Frederic Allain . . . 18873 4 Mario Schubert . . . 18873 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18873 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 18873 '1H chemical shifts' 31 18873 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 . . 2013-09-26 2012-12-04 original author . 18873 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18873 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24001318 _Citation.Full_citation . _Citation.Title 'Stabilization of Branched Oligosaccharides: Lewis(x) Benefits from a Nonconventional C-H...O Hydrogen Bond' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 135 _Citation.Journal_issue 36 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 13464 _Citation.Page_last 13472 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mirko Zierke . . . 18873 1 2 Martin Smiesko . . . 18873 1 3 Said Rabbani . . . 18873 1 4 Thomas Aeschbacher . . . 18873 1 5 Brian Cutting . . . 18873 1 6 Frederic Allain . H.-T. . 18873 1 7 Mario Schubert . . . 18873 1 8 Beat Ernst . . . 18873 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18873 _Assembly.ID 1 _Assembly.Name 'Lewisx-sp8 acetate' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Lewisx 1 $Lewisx-sp8 A . yes native no no . . . 18873 1 2 HAc 2 $entity_ACY A . no native no no . . . 18873 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Lewisx-sp8 _Entity.Sf_category entity _Entity.Sf_framecode Lewisx-sp8 _Entity.Entry_ID 18873 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Lewisx-sp8 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'spacer SP8 = residue 1 GlcNAc = residue 2 Gal = residue 3 Fuc (branch) = residue 4' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'The Molecule Type is an "oligomer" rather then a polymer, more specific it is a oligosaccharide/ carbohydrate' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; D-Gal-b1,4-[L-Fuc-a1,3]-D-GlcNAc-b-(CH2)3-NH2 It is a branched carbohydrate, a standard description used e.g. in the literature is Galb1,4[Fuca1,3]GlcNAcb-sp in which Gal stands for D-galactose, Fuc for L-fucose and GlcNAc for N-Acetyl-glucosamine. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'LewisX is a blood group antigen, other names are CD15 (cluster of differentiation 15) and SSEA-1 (stage specific embryonic antigen)' 18873 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SP8a . 18873 1 2 . NAG . 18873 1 3 . GAL . 18873 1 4 . FUC . 18873 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SP8a 1 1 18873 1 . NAG 2 2 18873 1 . GAL 3 3 18873 1 . FUC 4 4 18873 1 stop_ save_ save_entity_ACY _Entity.Sf_category entity _Entity.Sf_framecode entity_ACY _Entity.Entry_ID 18873 _Entity.ID 2 _Entity.BMRB_code ACY _Entity.Name entity_ACY _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ACY _Entity.Nonpolymer_comp_label $chem_comp_ACY _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 60.052 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ACETIC ACID' BMRB 18873 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ACETIC ACID' BMRB 18873 2 ACY 'Three letter code' 18873 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ACY $chem_comp_ACY 18873 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ACY C 18873 2 2 1 ACY CH3 18873 2 3 1 ACY H1 18873 2 4 1 ACY H2 18873 2 5 1 ACY H3 18873 2 6 1 ACY HXT 18873 2 7 1 ACY O 18873 2 8 1 ACY OXT 18873 2 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 18873 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Lewisx-sp8 . . organism . 'bacteria, mammals' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18873 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 18873 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Lewisx-sp8 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18873 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SP8a _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SP8a _Chem_comp.Entry_ID 18873 _Chem_comp.ID SP8a _Chem_comp.Provenance PDB _Chem_comp.Name '(CH2)3NH2 spacer' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SP8a _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C3 H8 N' _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID . 'SYSTEMATIC NAME' . . 18873 SP8a stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 18873 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-27 _Chem_comp.Modified_date 2012-11-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 18873 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18873 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 18873 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 18873 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 18873 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 18873 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 18873 NAG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 18873 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18873 NAG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 18873 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 18873 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 18873 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 18873 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 18873 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 18873 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 18873 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 18873 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 18873 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 18873 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 18873 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 18873 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 18873 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 18873 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 18873 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 18873 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 18873 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 18873 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 18873 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 18873 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 18873 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 18873 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 18873 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 18873 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 18873 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 18873 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 18873 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 18873 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 18873 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 18873 NAG 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 18873 NAG 2 . SING C1 O1 no N 2 . 18873 NAG 3 . SING C1 O5 no N 3 . 18873 NAG 4 . SING C1 H1 no N 4 . 18873 NAG 5 . SING C2 C3 no N 5 . 18873 NAG 6 . SING C2 N2 no N 6 . 18873 NAG 7 . SING C2 H2 no N 7 . 18873 NAG 8 . SING C3 C4 no N 8 . 18873 NAG 9 . SING C3 O3 no N 9 . 18873 NAG 10 . SING C3 H3 no N 10 . 18873 NAG 11 . SING C4 C5 no N 11 . 18873 NAG 12 . SING C4 O4 no N 12 . 18873 NAG 13 . SING C4 H4 no N 13 . 18873 NAG 14 . SING C5 C6 no N 14 . 18873 NAG 15 . SING C5 O5 no N 15 . 18873 NAG 16 . SING C5 H5 no N 16 . 18873 NAG 17 . SING C6 O6 no N 17 . 18873 NAG 18 . SING C6 H61 no N 18 . 18873 NAG 19 . SING C6 H62 no N 19 . 18873 NAG 20 . SING C7 C8 no N 20 . 18873 NAG 21 . SING C7 N2 no N 21 . 18873 NAG 22 . DOUB C7 O7 no N 22 . 18873 NAG 23 . SING C8 H81 no N 23 . 18873 NAG 24 . SING C8 H82 no N 24 . 18873 NAG 25 . SING C8 H83 no N 25 . 18873 NAG 26 . SING N2 HN2 no N 26 . 18873 NAG 27 . SING O1 HO1 no N 27 . 18873 NAG 28 . SING O3 HO3 no N 28 . 18873 NAG 29 . SING O4 HO4 no N 29 . 18873 NAG 30 . SING O6 HO6 no N 30 . 18873 NAG stop_ save_ save_chem_comp_GAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GAL _Chem_comp.Entry_ID 18873 _Chem_comp.ID GAL _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-GALACTOSE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code GAL _Chem_comp.PDB_code GAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GLB _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GAL _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2SBA _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.2 18873 GAL C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 18873 GAL InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 InChI InChI 1.03 18873 GAL OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 12.01 18873 GAL OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.370 18873 GAL OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 18873 GAL WQZGKKKJIJFFOK-FPRJBGLDSA-N InChIKey InChI 1.03 18873 GAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 18873 GAL beta-D-galactopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 18873 GAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 4.917 . 90.579 . 82.825 . 0.516 1.409 -0.191 1 . 18873 GAL C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 4.266 . 91.826 . 82.131 . 1.522 0.302 0.136 2 . 18873 GAL C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 4.688 . 91.932 . 80.680 . 1.103 -0.986 -0.578 3 . 18873 GAL C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 6.237 . 91.798 . 80.545 . -0.322 -1.352 -0.152 4 . 18873 GAL C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 6.741 . 90.512 . 81.139 . -1.258 -0.182 -0.468 5 . 18873 GAL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 8.268 . 90.598 . 81.059 . -2.672 -0.516 0.009 6 . 18873 GAL O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 5.162 . 90.127 . 84.186 . 0.870 2.599 0.517 7 . 18873 GAL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 2.834 . 91.865 . 82.221 . 2.823 0.693 -0.308 8 . 18873 GAL O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 4.152 . 93.123 . 80.095 . 1.995 -2.044 -0.220 9 . 18873 GAL O4 O4 O4 O4 . O . . N 0 . . . 1 no yes . . . . 6.919 . 92.828 . 81.225 . -0.348 -1.618 1.251 10 . 18873 GAL O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 6.348 . 90.446 . 82.531 . -0.793 0.992 0.202 11 . 18873 GAL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 9.020 . 89.410 . 81.129 . -3.567 0.525 -0.389 12 . 18873 GAL H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 4.004 . 90.086 . 82.459 . 0.528 1.606 -1.263 13 . 18873 GAL H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 4.644 . 92.693 . 82.693 . 1.540 0.132 1.213 14 . 18873 GAL H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 4.267 . 91.093 . 80.106 . 1.133 -0.831 -1.657 15 . 18873 GAL H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.432 . 91.842 . 79.463 . -0.650 -2.237 -0.698 16 . 18873 GAL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 6.343 . 89.630 . 80.615 . -1.269 -0.006 -1.544 17 . 18873 GAL H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 8.504 . 91.059 . 80.089 . -2.992 -1.459 -0.434 18 . 18873 GAL H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.590 . 91.221 . 81.907 . -2.678 -0.604 1.095 19 . 18873 GAL HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 5.598 . 89.283 . 84.166 . 0.274 3.343 0.357 20 . 18873 GAL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 2.510 . 92.642 . 81.782 . 3.151 1.506 0.100 21 . 18873 GAL HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 4.423 . 93.179 . 79.186 . 2.918 -1.876 -0.455 22 . 18873 GAL HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 7.856 . 92.712 . 81.119 . 0.227 -2.347 1.524 23 . 18873 GAL HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 9.945 . 89.616 . 81.067 . -4.484 0.379 -0.119 24 . 18873 GAL 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 18873 GAL 2 . SING C1 O1 no N 2 . 18873 GAL 3 . SING C1 O5 no N 3 . 18873 GAL 4 . SING C1 H1 no N 4 . 18873 GAL 5 . SING C2 C3 no N 5 . 18873 GAL 6 . SING C2 O2 no N 6 . 18873 GAL 7 . SING C2 H2 no N 7 . 18873 GAL 8 . SING C3 C4 no N 8 . 18873 GAL 9 . SING C3 O3 no N 9 . 18873 GAL 10 . SING C3 H3 no N 10 . 18873 GAL 11 . SING C4 C5 no N 11 . 18873 GAL 12 . SING C4 O4 no N 12 . 18873 GAL 13 . SING C4 H4 no N 13 . 18873 GAL 14 . SING C5 C6 no N 14 . 18873 GAL 15 . SING C5 O5 no N 15 . 18873 GAL 16 . SING C5 H5 no N 16 . 18873 GAL 17 . SING C6 O6 no N 17 . 18873 GAL 18 . SING C6 H61 no N 18 . 18873 GAL 19 . SING C6 H62 no N 19 . 18873 GAL 20 . SING O1 HO1 no N 20 . 18873 GAL 21 . SING O2 HO2 no N 21 . 18873 GAL 22 . SING O3 HO3 no N 22 . 18873 GAL 23 . SING O4 HO4 no N 23 . 18873 GAL 24 . SING O6 HO6 no N 24 . 18873 GAL stop_ save_ save_chem_comp_FUC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FUC _Chem_comp.Entry_ID 18873 _Chem_comp.ID FUC _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-L-FUCOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code FUC _Chem_comp.PDB_code FUC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FUC _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O5' _Chem_comp.Formula_weight 164.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AX0 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC1C(C(C(C(O1)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18873 FUC C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18873 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 18873 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 18873 FUC InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 InChI InChI 1.03 18873 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 18873 FUC SHZGCJCMOBCMKK-SXUWKVJYSA-N InChIKey InChI 1.03 18873 FUC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18873 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 18873 FUC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . -7.415 . -4.708 . 4.071 . 1.410 0.468 -0.410 1 . 18873 FUC C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 2 . 18873 FUC C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 3 . 18873 FUC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 4 . 18873 FUC C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 5 . 18873 FUC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 6 . 18873 FUC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 7 . 18873 FUC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 8 . 18873 FUC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 9 . 18873 FUC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 10 . 18873 FUC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 11 . 18873 FUC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 12 . 18873 FUC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 13 . 18873 FUC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 14 . 18873 FUC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 15 . 18873 FUC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 16 . 18873 FUC H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 17 . 18873 FUC H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 18 . 18873 FUC H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 19 . 18873 FUC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 20 . 18873 FUC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 21 . 18873 FUC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 22 . 18873 FUC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 23 . 18873 FUC 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 18873 FUC 2 . SING C1 O1 no N 2 . 18873 FUC 3 . SING C1 O5 no N 3 . 18873 FUC 4 . SING C1 H1 no N 4 . 18873 FUC 5 . SING C2 C3 no N 5 . 18873 FUC 6 . SING C2 O2 no N 6 . 18873 FUC 7 . SING C2 H2 no N 7 . 18873 FUC 8 . SING C3 C4 no N 8 . 18873 FUC 9 . SING C3 O3 no N 9 . 18873 FUC 10 . SING C3 H3 no N 10 . 18873 FUC 11 . SING C4 C5 no N 11 . 18873 FUC 12 . SING C4 O4 no N 12 . 18873 FUC 13 . SING C4 H4 no N 13 . 18873 FUC 14 . SING C5 C6 no N 14 . 18873 FUC 15 . SING C5 O5 no N 15 . 18873 FUC 16 . SING C5 H5 no N 16 . 18873 FUC 17 . SING C6 H61 no N 17 . 18873 FUC 18 . SING C6 H62 no N 18 . 18873 FUC 19 . SING C6 H63 no N 19 . 18873 FUC 20 . SING O1 HO1 no N 20 . 18873 FUC 21 . SING O2 HO2 no N 21 . 18873 FUC 22 . SING O3 HO3 no N 22 . 18873 FUC 23 . SING O4 HO4 no N 23 . 18873 FUC stop_ save_ save_chem_comp_ACY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACY _Chem_comp.Entry_ID 18873 _Chem_comp.ID ACY _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACY _Chem_comp.PDB_code ACY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CBM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACY _Chem_comp.Number_atoms_all 8 _Chem_comp.Number_atoms_nh 4 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O2' _Chem_comp.Formula_weight 60.052 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AA5 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 18873 ACY CC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18873 ACY CC(O)=O SMILES CACTVS 3.352 18873 ACY CC(O)=O SMILES_CANONICAL CACTVS 3.352 18873 ACY InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) InChI InChI 1.03 18873 ACY O=C(O)C SMILES ACDLabs 11.02 18873 ACY QTBSBXVTEAMEQO-UHFFFAOYSA-N InChIKey InChI 1.03 18873 ACY stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'acetic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 18873 ACY 'ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 18873 ACY stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 no no . . . . -8.682 . 8.170 . 3.803 . 0.012 -0.056 0.002 1 . 18873 ACY O O O O . O . . N 0 . . . 1 no no . . . . -9.467 . 8.524 . 4.783 . 0.261 -1.238 -0.000 2 . 18873 ACY OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . -8.192 . 7.009 . 3.580 . 1.011 0.840 -0.000 3 . 18873 ACY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -8.402 . 9.294 . 2.821 . -1.421 0.412 -0.000 4 . 18873 ACY HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . -8.487 . 6.406 . 4.252 . 1.913 0.493 -0.003 5 . 18873 ACY H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -8.931 . 10.203 . 3.143 . -1.768 0.523 1.027 6 . 18873 ACY H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -7.320 . 9.492 . 2.789 . -1.489 1.372 -0.512 7 . 18873 ACY H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -8.751 . 9.001 . 1.820 . -2.042 -0.320 -0.517 8 . 18873 ACY 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 18873 ACY 2 . SING C OXT no N 2 . 18873 ACY 3 . SING C CH3 no N 3 . 18873 ACY 4 . SING OXT HXT no N 4 . 18873 ACY 5 . SING CH3 H1 no N 5 . 18873 ACY 6 . SING CH3 H2 no N 6 . 18873 ACY 7 . SING CH3 H3 no N 7 . 18873 ACY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18873 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Lewisx-sp8 'natural abundance' . . 1 $Lewisx-sp8 . . 12.5 . . mM . . . . 18873 1 2 'acetic acid' 'natural abundance' . . 2 $entity_ACY . . 12.5 . . mM . . . . 18873 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 18873 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 18873 1 pH 7.0 . pH 18873 1 pressure 1 . atm 18873 1 temperature 293 . K 18873 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18873 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18873 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18873 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18873 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18873 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18873 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 18873 1 2 spectrometer_2 Bruker Avance . 900 . . . 18873 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18873 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18873 1 2 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18873 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18873 1 4 '2D 1H-13C HMQC-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18873 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18873 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18873 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'referenced with external Sucrose/DSS sample' 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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18873 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18873 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18873 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 18873 1 2 '2D 1H-1H TOCSY' . . . 18873 1 3 '2D 1H-1H NOESY' . . . 18873 1 4 '2D 1H-13C HMQC-COSY' . . . 18873 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SP8a H11 H 1 4.019 0.003 . 1 . . . . 1 SP8 H11 . 18873 1 2 . 1 1 1 1 SP8a H12 H 1 3.711 0.006 . 1 . . . . 1 SP8 H12 . 18873 1 3 . 1 1 1 1 SP8a H21 H 1 1.948 0.002 . 2 . . . . 1 SP8 H21 . 18873 1 4 . 1 1 1 1 SP8a H22 H 1 1.948 0.002 . 2 . . . . 1 SP8 H22 . 18873 1 5 . 1 1 1 1 SP8a H31 H 1 3.077 0.002 . 2 . . . . 1 SP8 H31 . 18873 1 6 . 1 1 1 1 SP8a H32 H 1 3.077 0.002 . 2 . . . . 1 SP8 H32 . 18873 1 7 . 1 1 1 1 SP8a C1 C 13 70.663 0.050 . 1 . . . . 1 SP8 C1 . 18873 1 8 . 1 1 1 1 SP8a C2 C 13 29.424 0.050 . 1 . . . . 1 SP8 C2 . 18873 1 9 . 1 1 1 1 SP8a C3 C 13 40.327 0.050 . 1 . . . . 1 SP8 C3 . 18873 1 10 . 1 1 2 2 NAG H1 H 1 4.525 0.003 . 1 . . . . 2 NAG H1 . 18873 1 11 . 1 1 2 2 NAG H2 H 1 3.943 0.002 . 1 . . . . 2 NAG H2 . 18873 1 12 . 1 1 2 2 NAG H3 H 1 3.863 0.005 . 1 . . . . 2 NAG H3 . 18873 1 13 . 1 1 2 2 NAG H4 H 1 3.934 0.003 . 1 . . . . 2 NAG H4 . 18873 1 14 . 1 1 2 2 NAG H5 H 1 3.602 0.002 . 1 . . . . 2 NAG H5 . 18873 1 15 . 1 1 2 2 NAG H81 H 1 2.042 0.002 . 1 . . . . 2 NAG H8 . 18873 1 16 . 1 1 2 2 NAG H82 H 1 2.042 0.002 . 1 . . . . 2 NAG H8 . 18873 1 17 . 1 1 2 2 NAG H83 H 1 2.042 0.002 . 1 . . . . 2 NAG H8 . 18873 1 18 . 1 1 2 2 NAG H61 H 1 3.866 0.002 . 1 . . . . 2 NAG H61 . 18873 1 19 . 1 1 2 2 NAG H62 H 1 4.011 0.003 . 1 . . . . 2 NAG H62 . 18873 1 20 . 1 1 2 2 NAG C1 C 13 103.742 0.050 . 1 . . . . 2 NAG C1 . 18873 1 21 . 1 1 2 2 NAG C2 C 13 58.513 0.050 . 1 . . . . 2 NAG C2 . 18873 1 22 . 1 1 2 2 NAG C3 C 13 77.557 0.050 . 1 . . . . 2 NAG C3 . 18873 1 23 . 1 1 2 2 NAG C4 C 13 75.979 0.050 . 1 . . . . 2 NAG C4 . 18873 1 24 . 1 1 2 2 NAG C5 C 13 77.996 0.050 . 1 . . . . 2 NAG C5 . 18873 1 25 . 1 1 2 2 NAG C6 C 13 62.396 0.050 . 1 . . . . 2 NAG C6 . 18873 1 26 . 1 1 2 2 NAG C8 C 13 24.926 0.050 . 1 . . . . 2 NAG C8 . 18873 1 27 . 1 1 3 3 GAL H1 H 1 4.457 0.003 . 1 . . . . 3 GAL H1 . 18873 1 28 . 1 1 3 3 GAL H2 H 1 3.502 0.002 . 1 . . . . 3 GAL H2 . 18873 1 29 . 1 1 3 3 GAL H3 H 1 3.653 0.002 . 1 . . . . 3 GAL H3 . 18873 1 30 . 1 1 3 3 GAL H4 H 1 3.896 0.002 . 1 . . . . 3 GAL H4 . 18873 1 31 . 1 1 3 3 GAL H5 H 1 3.603 0.002 . 1 . . . . 3 GAL H5 . 18873 1 32 . 1 1 3 3 GAL H61 H 1 3.725 0.002 . 2 . . . . 3 GAL H61 . 18873 1 33 . 1 1 3 3 GAL H62 H 1 3.725 0.002 . 2 . . . . 3 GAL H62 . 18873 1 34 . 1 1 3 3 GAL C1 C 13 104.524 0.050 . 1 . . . . 3 GAL C1 . 18873 1 35 . 1 1 3 3 GAL C2 C 13 73.753 0.050 . 1 . . . . 3 GAL C2 . 18873 1 36 . 1 1 3 3 GAL C3 C 13 75.173 0.050 . 1 . . . . 3 GAL C3 . 18873 1 37 . 1 1 3 3 GAL C4 C 13 71.072 0.050 . 1 . . . . 3 GAL C4 . 18873 1 38 . 1 1 3 3 GAL C5 C 13 77.669 0.050 . 1 . . . . 3 GAL C5 . 18873 1 39 . 1 1 3 3 GAL C6 C 13 64.290 0.050 . 1 . . . . 3 GAL C6 . 18873 1 40 . 1 1 4 4 FUC H1 H 1 5.128 0.004 . 1 . . . . 4 FUC H1 . 18873 1 41 . 1 1 4 4 FUC H2 H 1 3.698 0.006 . 1 . . . . 4 FUC H2 . 18873 1 42 . 1 1 4 4 FUC H3 H 1 3.902 0.004 . 1 . . . . 4 FUC H3 . 18873 1 43 . 1 1 4 4 FUC H4 H 1 3.794 0.003 . 1 . . . . 4 FUC H4 . 18873 1 44 . 1 1 4 4 FUC H5 H 1 4.838 0.003 . 1 . . . . 4 FUC H5 . 18873 1 45 . 1 1 4 4 FUC H61 H 1 1.178 0.002 . 1 . . . . 4 FUC H6 . 18873 1 46 . 1 1 4 4 FUC H62 H 1 1.178 0.002 . 1 . . . . 4 FUC H6 . 18873 1 47 . 1 1 4 4 FUC H63 H 1 1.178 0.002 . 1 . . . . 4 FUC H6 . 18873 1 48 . 1 1 4 4 FUC C1 C 13 101.367 0.050 . 1 . . . . 4 FUC C1 . 18873 1 49 . 1 1 4 4 FUC C2 C 13 70.354 0.050 . 1 . . . . 4 FUC C2 . 18873 1 50 . 1 1 4 4 FUC C3 C 13 71.919 0.050 . 1 . . . . 4 FUC C3 . 18873 1 51 . 1 1 4 4 FUC C4 C 13 74.602 0.050 . 1 . . . . 4 FUC C4 . 18873 1 52 . 1 1 4 4 FUC C5 C 13 69.474 0.050 . 1 . . . . 4 FUC C5 . 18873 1 53 . 1 1 4 4 FUC C6 C 13 18.049 0.050 . 1 . . . . 4 FUC C6 . 18873 1 stop_ save_