data_18897 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18897 _Entry.Title ; NMR structure of the glycosylated conotoxin CcTx from Conus consors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-13 _Entry.Accession_date 2012-12-13 _Entry.Last_release_date 2013-01-29 _Entry.Original_release_date 2013-01-29 _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 . _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 Henry Hocking . G. . 18897 2 G. Gerwig . J. . 18897 3 P. Favreau . . . 18897 4 R. Stocklin . . . 18897 5 J. Kamerling . P. . 18897 6 R. Boelens . . . 18897 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18897 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . HockingGroup . 18897 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'kappaA-conotoxin O-glycan core type 9' . 18897 O-GLYCAN . 18897 TOXIN . 18897 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18897 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 126 18897 '1H chemical shifts' 227 18897 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 . . 2013-01-29 2012-12-13 original author . 18897 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4B1Q 'BMRB Entry Tracking System' 18897 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18897 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23281027 _Citation.Full_citation . _Citation.Title 'Structure of the O-Glycosylated Conopeptide CcTx from Conus consors Venom.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume 19 _Citation.Journal_issue 3 _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 870 _Citation.Page_last 879 _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 Henry Hocking . G. . 18897 1 2 Gerrit Gerwig . J. . 18897 1 3 Sebastien Dutertre . . . 18897 1 4 Aude Violette . . . 18897 1 5 Philipe Favreau . . . 18897 1 6 Reto Stocklin . . . 18897 1 7 Johannis Kamerling . P. . 18897 1 8 Rolf Boelens . . . 18897 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18897 _Assembly.ID 1 _Assembly.Name 'NMR structure of the glycosylated conotoxin CcTx from Conus consors' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 4206.561 _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 polysaccharide 1 $polysaccharide A . no native no no . . . 18897 1 2 'CONOTOXIN CCTX' 2 $CONOTOXIN_CCTX P . yes native no no . . . 18897 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 2 . 2 CYS 13 13 SG . 2 . 2 CYS 26 26 SG . 'CONOTOXIN CCTX' 13 CYS SG . 'CONOTOXIN CCTX' 26 CYS SG 18897 1 2 disulfide single . 2 . 2 CYS 12 12 SG . 2 . 2 CYS 21 21 SG . 'CONOTOXIN CCTX' 12 CYS SG . 'CONOTOXIN CCTX' 21 CYS SG 18897 1 3 disulfide single . 2 . 2 CYS 24 24 SG . 2 . 2 CYS 30 30 SG . 'CONOTOXIN CCTX' 24 CYS SG . 'CONOTOXIN CCTX' 30 CYS SG 18897 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_polysaccharide _Entity.Sf_category entity _Entity.Sf_framecode polysaccharide _Entity.Entry_ID 18897 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name polysaccharide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID P _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 5 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . A2G . 18897 1 2 . NDG . 18897 1 3 . GXL . 18897 1 4 . GAL . 18897 1 5 . GXL . 18897 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 . A2G 1 1 18897 1 . NDG 2 2 18897 1 . GXL 3 3 18897 1 . GAL 4 4 18897 1 . GXL 5 5 18897 1 stop_ save_ save_CONOTOXIN_CCTX _Entity.Sf_category entity _Entity.Sf_framecode CONOTOXIN_CCTX _Entity.Entry_ID 18897 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CONOTOXIN_CCTX _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID P _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AXWLVPSQITTCCGYNXGTM CXSCMCTNTC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3223.6702 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP CEX_CONCN . P58928 . . . . . . . . . . . . . . 18897 2 2 no PDB 4B1Q . "Nmr Structure Of The Glycosylated Conotoxin Cctx From Conus Consors" . . . . . 93.33 30 100.00 100.00 7.55e-08 . . . . 18897 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 . ALA . 18897 2 2 . HYP . 18897 2 3 . TRP . 18897 2 4 . LEU . 18897 2 5 . VAL . 18897 2 6 . PRO . 18897 2 7 . SER . 18897 2 8 . GLN . 18897 2 9 . ILE . 18897 2 10 . THR . 18897 2 11 . THR . 18897 2 12 . CYS . 18897 2 13 . CYS . 18897 2 14 . GLY . 18897 2 15 . TYR . 18897 2 16 . ASN . 18897 2 17 . HYP . 18897 2 18 . GLY . 18897 2 19 . THR . 18897 2 20 . MET . 18897 2 21 . CYS . 18897 2 22 . HYP . 18897 2 23 . SER . 18897 2 24 . CYS . 18897 2 25 . MET . 18897 2 26 . CYS . 18897 2 27 . THR . 18897 2 28 . ASN . 18897 2 29 . THR . 18897 2 30 . CYS . 18897 2 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 . ALA 1 1 18897 2 . HYP 2 2 18897 2 . TRP 3 3 18897 2 . LEU 4 4 18897 2 . VAL 5 5 18897 2 . PRO 6 6 18897 2 . SER 7 7 18897 2 . GLN 8 8 18897 2 . ILE 9 9 18897 2 . THR 10 10 18897 2 . THR 11 11 18897 2 . CYS 12 12 18897 2 . CYS 13 13 18897 2 . GLY 14 14 18897 2 . TYR 15 15 18897 2 . ASN 16 16 18897 2 . HYP 17 17 18897 2 . GLY 18 18 18897 2 . THR 19 19 18897 2 . MET 20 20 18897 2 . CYS 21 21 18897 2 . HYP 22 22 18897 2 . SER 23 23 18897 2 . CYS 24 24 18897 2 . MET 25 25 18897 2 . CYS 26 26 18897 2 . THR 27 27 18897 2 . ASN 28 28 18897 2 . THR 29 29 18897 2 . CYS 30 30 18897 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 18897 _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 2 $CONOTOXIN_CCTX . 101297 organism . 'Conus consors' 'Conus consors' . . Eukaryota Metazoa Conus consors . . . . . . . . . . . . . . . . . . . . . 18897 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 18897 _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 2 $CONOTOXIN_CCTX . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Isolated from milked venom' . . 18897 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A2G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A2G _Chem_comp.Entry_ID 18897 _Chem_comp.ID A2G _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code A2G _Chem_comp.PDB_code A2G _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 A2G _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 1D0H _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' 1.7.0 18897 A2G CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18897 A2G CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 18897 A2G CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 18897 A2G 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 18897 A2G O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 18897 A2G OVRNDRQMDRJTHS-CBQIKETKSA-N InChIKey InChI 1.03 18897 A2G 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-alpha-D-galactopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 18897 A2G N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 18897 A2G 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 O O O O . O . . N 0 . . . 1 no no . . . . -5.612 . 11.751 . 77.615 . -1.252 -1.038 -0.470 1 . 18897 A2G C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . -5.734 . 10.437 . 77.081 . 0.092 -1.175 -0.005 2 . 18897 A2G O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -7.066 . 10.103 . 76.864 . 0.084 -1.632 1.349 3 . 18897 A2G C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -4.970 . 9.427 . 77.919 . 0.798 0.181 -0.082 4 . 18897 A2G N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -5.227 . 8.059 . 77.552 . 2.158 0.055 0.449 5 . 18897 A2G C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -5.269 . 9.590 . 79.411 . 0.016 1.203 0.749 6 . 18897 A2G O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -4.423 . 8.760 . 80.199 . 0.627 2.489 0.624 7 . 18897 A2G C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . -5.097 . 10.998 . 79.898 . -1.425 1.268 0.234 8 . 18897 A2G O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -3.702 . 11.231 . 80.050 . -1.428 1.730 -1.118 9 . 18897 A2G C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -5.779 . 12.014 . 78.997 . -2.045 -0.130 0.298 10 . 18897 A2G C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -5.250 . 13.419 . 79.214 . -3.465 -0.085 -0.271 11 . 18897 A2G O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -6.015 . 14.280 . 80.023 . -4.085 -1.362 -0.105 12 . 18897 A2G C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -4.545 . 7.133 . 76.933 . 3.158 -0.365 -0.351 13 . 18897 A2G O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -3.358 . 7.160 . 76.598 . 2.932 -0.639 -1.511 14 . 18897 A2G C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -5.417 . 5.932 . 76.619 . 4.556 -0.494 0.195 15 . 18897 A2G H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -5.259 . 10.414 . 76.089 . 0.620 -1.896 -0.629 16 . 18897 A2G HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . -7.119 . 9.224 . 76.508 . -0.350 -2.488 1.472 17 . 18897 A2G H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -3.911 . 9.643 . 77.716 . 0.841 0.511 -1.120 18 . 18897 A2G HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . -6.134 . 7.747 . 77.835 . 2.338 0.275 1.377 19 . 18897 A2G H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.324 . 9.299 . 79.524 . 0.016 0.898 1.796 20 . 18897 A2G HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -4.629 . 8.880 . 81.119 . 0.183 3.186 1.125 21 . 18897 A2G H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -5.597 . 11.126 . 80.870 . -2.003 1.953 0.854 22 . 18897 A2G HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -3.560 . 12.118 . 80.359 . -2.310 1.796 -1.510 23 . 18897 A2G H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -6.840 . 11.931 . 79.275 . -2.079 -0.465 1.335 24 . 18897 A2G H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -4.265 . 13.320 . 79.694 . -4.044 0.671 0.258 25 . 18897 A2G H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -4.822 . 5.176 . 76.086 . 4.564 -0.206 1.247 26 . 18897 A2G H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -5.801 . 5.503 . 77.556 . 4.890 -1.527 0.099 27 . 18897 A2G H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . -6.261 . 6.247 . 75.987 . 5.227 0.158 -0.365 28 . 18897 A2G H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -5.178 . 13.891 . 78.223 . -3.424 0.164 -1.331 29 . 18897 A2G H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -5.584 . 15.125 . 80.083 . -4.989 -1.407 -0.444 30 . 18897 A2G 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 O C5 no N 1 . 18897 A2G 2 . SING C1 O no N 2 . 18897 A2G 3 . SING C1 C2 no N 3 . 18897 A2G 4 . SING C1 H1 no N 4 . 18897 A2G 5 . SING O1 C1 no N 5 . 18897 A2G 6 . SING O1 HO1 no N 6 . 18897 A2G 7 . SING C2 C3 no N 7 . 18897 A2G 8 . SING C2 H2 no N 8 . 18897 A2G 9 . SING N2 C2 no N 9 . 18897 A2G 10 . SING N2 HN2 no N 10 . 18897 A2G 11 . SING C3 C4 no N 11 . 18897 A2G 12 . SING C3 O3 no N 12 . 18897 A2G 13 . SING C3 H3 no N 13 . 18897 A2G 14 . SING O3 HO3 no N 14 . 18897 A2G 15 . SING C4 O4 no N 15 . 18897 A2G 16 . SING C4 H4 no N 16 . 18897 A2G 17 . SING O4 HO4 no N 17 . 18897 A2G 18 . SING C5 C4 no N 18 . 18897 A2G 19 . SING C5 C6 no N 19 . 18897 A2G 20 . SING C5 H5 no N 20 . 18897 A2G 21 . SING C6 O6 no N 21 . 18897 A2G 22 . SING C6 H6 no N 22 . 18897 A2G 23 . SING C7 N2 no N 23 . 18897 A2G 24 . DOUB O7 C7 no N 24 . 18897 A2G 25 . SING C8 C7 no N 25 . 18897 A2G 26 . SING C8 H8 no N 26 . 18897 A2G 27 . SING C8 H8A no N 27 . 18897 A2G 28 . SING C8 H8B no N 28 . 18897 A2G 29 . SING C6 H14 no N 29 . 18897 A2G 30 . SING O6 H15 no N 30 . 18897 A2G stop_ save_ save_chem_comp_NDG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NDG _Chem_comp.Entry_ID 18897 _Chem_comp.ID NDG _Chem_comp.Provenance PDB _Chem_comp.Name 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NDG _Chem_comp.PDB_code NDG _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 NDG _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 1H15 _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)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18897 NDG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18897 NDG CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 18897 NDG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.341 18897 NDG 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 18897 NDG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 10.04 18897 NDG OVRNDRQMDRJTHS-PVFLNQBWSA-N InChIKey InChI 1.03 18897 NDG 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-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 18897 NDG N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18897 NDG 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 . . S 0 . . . 1 no no . . . . 72.354 . 19.046 . 10.329 . -0.207 1.202 0.140 1 . 18897 NDG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 72.696 . 20.147 . 11.366 . -0.859 -0.132 -0.234 2 . 18897 NDG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 72.987 . 19.557 . 12.755 . 0.010 -1.280 0.290 3 . 18897 NDG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 72.260 . 18.220 . 12.969 . 1.422 -1.141 -0.287 4 . 18897 NDG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 70.961 . 18.152 . 12.153 . 1.986 0.231 0.088 5 . 18897 NDG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 69.953 . 19.240 . 12.490 . 3.372 0.401 -0.535 6 . 18897 NDG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 74.312 . 21.932 . 11.648 . -3.250 0.333 -0.261 7 . 18897 NDG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 75.538 . 21.656 . 12.509 . -4.621 0.252 0.360 8 . 18897 NDG O O O O . O . . N 0 . . . 1 no no . . . . 71.223 . 18.223 . 10.721 . 1.115 1.253 -0.402 9 . 18897 NDG O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 72.578 . 20.483 . 13.754 . -0.553 -2.529 -0.117 10 . 18897 NDG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 73.111 . 17.141 . 12.603 . 2.260 -2.165 0.252 11 . 18897 NDG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 68.632 . 18.836 . 12.161 . 3.947 1.632 -0.090 12 . 18897 NDG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 73.803 . 23.055 . 11.651 . -3.100 0.890 -1.328 13 . 18897 NDG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 73.839 . 20.926 . 10.913 . -2.191 -0.212 0.370 14 . 18897 NDG O1L O1L O1L O1L . O . . N 0 . . . 1 no yes . . . . 73.449 . 18.223 . 10.087 . -0.144 1.320 1.562 15 . 18897 NDG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 72.079 . 19.585 . 9.410 . -0.799 2.022 -0.268 16 . 18897 NDG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 71.815 . 20.800 . 11.455 . -0.944 -0.205 -1.318 17 . 18897 NDG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 74.069 . 19.369 . 12.826 . 0.054 -1.236 1.378 18 . 18897 NDG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 72.001 . 18.143 . 14.035 . 1.383 -1.235 -1.372 19 . 18897 NDG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 70.525 . 17.181 . 12.429 . 2.062 0.309 1.173 20 . 18897 NDG H6C1 H6C1 H6C1 H6C1 . H . . N 0 . . . 0 no no . . . . 70.003 . 19.450 . 13.569 . 4.011 -0.428 -0.231 21 . 18897 NDG H6C2 H6C2 H6C2 H6C2 . H . . N 0 . . . 0 no no . . . . 70.200 . 20.138 . 11.904 . 3.284 0.413 -1.621 22 . 18897 NDG H8C1 H8C1 H8C1 H8C1 . H . . N 0 . . . 0 no no . . . . 76.429 . 21.589 . 11.868 . -5.119 -0.657 0.022 23 . 18897 NDG H8C2 H8C2 H8C2 H8C2 . H . . N 0 . . . 0 no no . . . . 75.668 . 22.473 . 13.234 . -4.528 0.233 1.446 24 . 18897 NDG H8C3 H8C3 H8C3 H8C3 . H . . N 0 . . . 0 no no . . . . 75.402 . 20.706 . 13.047 . -5.208 1.120 0.061 25 . 18897 NDG HB HB HB HB . H . . N 0 . . . 1 no no . . . . 72.487 . 20.033 . 14.586 . -0.052 -3.301 0.181 26 . 18897 NDG HC HC HC HC . H . . N 0 . . . 1 no no . . . . 73.301 . 17.188 . 11.673 . 3.172 -2.138 -0.071 27 . 18897 NDG H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 68.121 . 18.746 . 12.956 . 4.829 1.806 -0.447 28 . 18897 NDG HA HA HA HA . H . . N 0 . . . 1 no no . . . . 74.274 . 20.704 . 10.041 . -2.312 -0.657 1.223 29 . 18897 NDG H1L H1L H1L H1L . H . . N 0 . . . 1 no no . . . . 73.505 . 18.035 . 9.157 . 0.258 2.143 1.871 30 . 18897 NDG 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 . 18897 NDG 2 . SING C1 O no N 2 . 18897 NDG 3 . SING C1 O1L no N 3 . 18897 NDG 4 . SING C1 H1 no N 4 . 18897 NDG 5 . SING C2 C3 no N 5 . 18897 NDG 6 . SING C2 N2 no N 6 . 18897 NDG 7 . SING C2 H2 no N 7 . 18897 NDG 8 . SING C3 C4 no N 8 . 18897 NDG 9 . SING C3 O3 no N 9 . 18897 NDG 10 . SING C3 H3 no N 10 . 18897 NDG 11 . SING C4 C5 no N 11 . 18897 NDG 12 . SING C4 O4 no N 12 . 18897 NDG 13 . SING C4 H4 no N 13 . 18897 NDG 14 . SING C5 C6 no N 14 . 18897 NDG 15 . SING C5 O no N 15 . 18897 NDG 16 . SING C5 H5 no N 16 . 18897 NDG 17 . SING C6 O6 no N 17 . 18897 NDG 18 . SING C6 H6C1 no N 18 . 18897 NDG 19 . SING C6 H6C2 no N 19 . 18897 NDG 20 . SING C7 C8 no N 20 . 18897 NDG 21 . DOUB C7 O7 no N 21 . 18897 NDG 22 . SING C7 N2 no N 22 . 18897 NDG 23 . SING C8 H8C1 no N 23 . 18897 NDG 24 . SING C8 H8C2 no N 24 . 18897 NDG 25 . SING C8 H8C3 no N 25 . 18897 NDG 26 . SING O3 HB no N 26 . 18897 NDG 27 . SING O4 HC no N 27 . 18897 NDG 28 . SING O6 H6 no N 28 . 18897 NDG 29 . SING N2 HA no N 29 . 18897 NDG 30 . SING O1L H1L no N 30 . 18897 NDG stop_ save_ save_chem_comp_GXL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GXL _Chem_comp.Entry_ID 18897 _Chem_comp.ID GXL _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-L-GALACTOPYRANOSE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GXL _Chem_comp.PDB_code GXL _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 GXL _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+/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 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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2BP6 _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' 1.5.0 18897 GXL C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18897 GXL InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1 InChI InChI 1.03 18897 GXL OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 18897 GXL OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 18897 GXL OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 18897 GXL WQZGKKKJIJFFOK-SXUWKVJYSA-N InChIKey InChI 1.03 18897 GXL 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-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18897 GXL alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 18897 GXL 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 . . . . 28.877 . 17.820 . 59.720 . 1.424 0.489 -0.382 1 . 18897 GXL C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 27.993 . 18.731 . 58.865 . 0.392 0.498 -1.512 2 . 18897 GXL C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 27.753 . 20.035 . 59.589 . -0.651 -0.592 -1.244 3 . 18897 GXL C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 29.081 . 20.672 . 59.941 . -1.222 -0.387 0.163 4 . 18897 GXL C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . 29.933 . 19.689 . 60.739 . -0.067 -0.330 1.166 5 . 18897 GXL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 31.329 . 20.240 . 60.995 . -0.629 -0.161 2.579 6 . 18897 GXL O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 28.175 . 17.528 . 60.941 . 2.043 -0.797 -0.316 7 . 18897 GXL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 26.711 . 18.154 . 58.567 . 1.044 0.242 -2.757 8 . 18897 GXL O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 26.985 . 20.924 . 58.731 . -1.700 -0.499 -2.209 9 . 18897 GXL O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 29.702 . 21.088 . 58.705 . -1.958 0.836 0.206 10 . 18897 GXL O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 30.095 . 18.484 . 59.996 . 0.783 0.771 0.859 11 . 18897 GXL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 31.243 . 21.317 . 61.920 . 0.447 -0.112 3.517 12 . 18897 GXL H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 29.083 . 16.872 . 59.169 . 2.183 1.246 -0.579 13 . 18897 GXL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 28.521 . 18.945 . 57.907 . -0.098 1.470 -1.550 14 . 18897 GXL H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 27.179 . 19.838 . 60.524 . -0.180 -1.573 -1.309 15 . 18897 GXL H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 28.891 . 21.574 . 60.569 . -1.881 -1.218 0.414 16 . 18897 GXL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 29.435 . 19.465 . 61.711 . 0.504 -1.256 1.112 17 . 18897 GXL H6C1 H6C1 H6C1 1H6C . H . . N 0 . . . 0 no no . . . . 31.849 . 20.531 . 60.053 . -1.278 -1.005 2.815 18 . 18897 GXL H6C2 H6C2 H6C2 2H6C . H . . N 0 . . . 0 no no . . . . 32.041 . 19.450 . 61.329 . -1.202 0.764 2.634 19 . 18897 GXL HB HB HB HB . H . . N 0 . . . 1 no no . . . . 28.724 . 16.962 . 61.472 . 2.688 -0.760 0.402 20 . 18897 GXL H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 26.162 . 18.719 . 58.036 . 1.695 0.947 -2.882 21 . 18897 GXL HC HC HC HC . H . . N 0 . . . 1 no no . . . . 26.834 . 21.744 . 59.186 . -1.293 -0.621 -3.078 22 . 18897 GXL HD HD HD HD . H . . N 0 . . . 1 no no . . . . 30.535 . 21.488 . 58.926 . -2.670 0.758 -0.443 23 . 18897 GXL H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 32.114 . 21.661 . 62.080 . 0.050 -0.005 4.393 24 . 18897 GXL 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 . 18897 GXL 2 . SING C1 O1 no N 2 . 18897 GXL 3 . SING C1 O5 no N 3 . 18897 GXL 4 . SING C1 H1 no N 4 . 18897 GXL 5 . SING C2 C3 no N 5 . 18897 GXL 6 . SING C2 O2 no N 6 . 18897 GXL 7 . SING C2 HA no N 7 . 18897 GXL 8 . SING C3 C4 no N 8 . 18897 GXL 9 . SING C3 O3 no N 9 . 18897 GXL 10 . SING C3 H3 no N 10 . 18897 GXL 11 . SING C4 C5 no N 11 . 18897 GXL 12 . SING C4 O4 no N 12 . 18897 GXL 13 . SING C4 H4 no N 13 . 18897 GXL 14 . SING C5 C6 no N 14 . 18897 GXL 15 . SING C5 O5 no N 15 . 18897 GXL 16 . SING C5 H5 no N 16 . 18897 GXL 17 . SING C6 O6 no N 17 . 18897 GXL 18 . SING C6 H6C1 no N 18 . 18897 GXL 19 . SING C6 H6C2 no N 19 . 18897 GXL 20 . SING O1 HB no N 20 . 18897 GXL 21 . SING O2 H2 no N 21 . 18897 GXL 22 . SING O3 HC no N 22 . 18897 GXL 23 . SING O4 HD no N 23 . 18897 GXL 24 . SING O6 H6 no N 24 . 18897 GXL stop_ save_ save_chem_comp_GAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GAL _Chem_comp.Entry_ID 18897 _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 18897 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 18897 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 18897 GAL OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 12.01 18897 GAL OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.370 18897 GAL OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 18897 GAL WQZGKKKJIJFFOK-FPRJBGLDSA-N InChIKey InChI 1.03 18897 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 18897 GAL beta-D-galactopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 18897 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 . 18897 GAL C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 4.266 . 91.826 . 82.131 . 1.522 0.302 0.136 2 . 18897 GAL C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 4.688 . 91.932 . 80.680 . 1.103 -0.986 -0.578 3 . 18897 GAL C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 6.237 . 91.798 . 80.545 . -0.322 -1.352 -0.152 4 . 18897 GAL C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 6.741 . 90.512 . 81.139 . -1.258 -0.182 -0.468 5 . 18897 GAL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 8.268 . 90.598 . 81.059 . -2.672 -0.516 0.009 6 . 18897 GAL O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 5.162 . 90.127 . 84.186 . 0.870 2.599 0.517 7 . 18897 GAL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 2.834 . 91.865 . 82.221 . 2.823 0.693 -0.308 8 . 18897 GAL O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 4.152 . 93.123 . 80.095 . 1.995 -2.044 -0.220 9 . 18897 GAL O4 O4 O4 O4 . O . . N 0 . . . 1 no yes . . . . 6.919 . 92.828 . 81.225 . -0.348 -1.618 1.251 10 . 18897 GAL O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 6.348 . 90.446 . 82.531 . -0.793 0.992 0.202 11 . 18897 GAL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 9.020 . 89.410 . 81.129 . -3.567 0.525 -0.389 12 . 18897 GAL H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 4.004 . 90.086 . 82.459 . 0.528 1.606 -1.263 13 . 18897 GAL H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 4.644 . 92.693 . 82.693 . 1.540 0.132 1.213 14 . 18897 GAL H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 4.267 . 91.093 . 80.106 . 1.133 -0.831 -1.657 15 . 18897 GAL H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.432 . 91.842 . 79.463 . -0.650 -2.237 -0.698 16 . 18897 GAL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 6.343 . 89.630 . 80.615 . -1.269 -0.006 -1.544 17 . 18897 GAL H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 8.504 . 91.059 . 80.089 . -2.992 -1.459 -0.434 18 . 18897 GAL H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.590 . 91.221 . 81.907 . -2.678 -0.604 1.095 19 . 18897 GAL HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 5.598 . 89.283 . 84.166 . 0.274 3.343 0.357 20 . 18897 GAL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 2.510 . 92.642 . 81.782 . 3.151 1.506 0.100 21 . 18897 GAL HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 4.423 . 93.179 . 79.186 . 2.918 -1.876 -0.455 22 . 18897 GAL HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 7.856 . 92.712 . 81.119 . 0.227 -2.347 1.524 23 . 18897 GAL HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 9.945 . 89.616 . 81.067 . -4.484 0.379 -0.119 24 . 18897 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 . 18897 GAL 2 . SING C1 O1 no N 2 . 18897 GAL 3 . SING C1 O5 no N 3 . 18897 GAL 4 . SING C1 H1 no N 4 . 18897 GAL 5 . SING C2 C3 no N 5 . 18897 GAL 6 . SING C2 O2 no N 6 . 18897 GAL 7 . SING C2 H2 no N 7 . 18897 GAL 8 . SING C3 C4 no N 8 . 18897 GAL 9 . SING C3 O3 no N 9 . 18897 GAL 10 . SING C3 H3 no N 10 . 18897 GAL 11 . SING C4 C5 no N 11 . 18897 GAL 12 . SING C4 O4 no N 12 . 18897 GAL 13 . SING C4 H4 no N 13 . 18897 GAL 14 . SING C5 C6 no N 14 . 18897 GAL 15 . SING C5 O5 no N 15 . 18897 GAL 16 . SING C5 H5 no N 16 . 18897 GAL 17 . SING C6 O6 no N 17 . 18897 GAL 18 . SING C6 H61 no N 18 . 18897 GAL 19 . SING C6 H62 no N 19 . 18897 GAL 20 . SING O1 HO1 no N 20 . 18897 GAL 21 . SING O2 HO2 no N 21 . 18897 GAL 22 . SING O3 HO3 no N 22 . 18897 GAL 23 . SING O4 HO4 no N 23 . 18897 GAL 24 . SING O6 HO6 no N 24 . 18897 GAL stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 18897 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _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 P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/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 PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _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 . _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 C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18897 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18897 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 18897 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 18897 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 18897 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 18897 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 18897 HYP 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 '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18897 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 18897 HYP 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 N N N N . N . . N 0 . . . 1 no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 18897 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 18897 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 18897 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 18897 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 18897 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 18897 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 18897 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 18897 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 18897 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 18897 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 18897 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 18897 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 18897 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 18897 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 18897 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 18897 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 18897 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 18897 HYP 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 N CA no N 1 . 18897 HYP 2 . SING N CD no N 2 . 18897 HYP 3 . SING N H no N 3 . 18897 HYP 4 . SING CA C no N 4 . 18897 HYP 5 . SING CA CB no N 5 . 18897 HYP 6 . SING CA HA no N 6 . 18897 HYP 7 . DOUB C O no N 7 . 18897 HYP 8 . SING C OXT no N 8 . 18897 HYP 9 . SING CB CG no N 9 . 18897 HYP 10 . SING CB HB2 no N 10 . 18897 HYP 11 . SING CB HB3 no N 11 . 18897 HYP 12 . SING CG CD no N 12 . 18897 HYP 13 . SING CG OD1 no N 13 . 18897 HYP 14 . SING CG HG no N 14 . 18897 HYP 15 . SING CD HD22 no N 15 . 18897 HYP 16 . SING CD HD23 no N 16 . 18897 HYP 17 . SING OD1 HD1 no N 17 . 18897 HYP 18 . SING OXT HXT no N 18 . 18897 HYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18897 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.1 mmol/l' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95 % H2O/ 5% 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 N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE '[U-13C; U-15N]' . . 1 $polysaccharide . . 1.1 . . mM . . . . 18897 1 2 CONOTOXIN_CCTX '[U-13C; U-15N]' . . 2 $CONOTOXIN_CCTX . . 1.1 . . mM . . . . 18897 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 18897 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [3.0], temp [292], pressure [0.0], ionStrength [0.0]' 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' 0.0 . mM 18897 1 pH 3.000 . pH 18897 1 pressure 1 . atm 18897 1 temperature 292.000 . K 18897 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18897 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 18897 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18897 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 18897 _Software.ID 2 _Software.Name CCPN_Analysis _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18897 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18897 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18897 _Software.ID 3 _Software.Name CNS _Software.Version any _Software.Details 'Refinement in explicit water solvent' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . 18897 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18897 3 stop_ save_ save_CYANA_and_CNS _Method.Sf_category method _Method.Sf_framecode CYANA_and_CNS _Method.Entry_ID 18897 _Method.ID 1 _Method.Derivation_type . _Method.Details 'CYANA and CNS' _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-750 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance-750 _NMR_spectrometer.Entry_ID 18897 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 18897 _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 Bruker_Avance-750 Bruker Avance . 750 . . . 18897 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 18897 _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 NOESY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-750 . . . . . . . . . . . . . . . . 18897 1 2 TOCSY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-750 . . . . . . . . . . . . . . . . 18897 1 3 COSY no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-750 . . . . . . . . . . . . . . . . 18897 1 4 H2BC no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-750 . . . . . . . . . . . . . . . . 18897 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 18897 _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 1 _NMR_spec_expt.NMR_spectrometer_label $Bruker_Avance-750 _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 . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID 1 _NMR_spec_expt.Method_label $CYANA_and_CNS _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 18897 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 1 . . . . . . . . . 18897 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 18897 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4b1q/ebi/cctxApeptide.bmrb.csh' _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 NOESY 1 $sample_1 solution 18897 1 2 TOCSY 1 $sample_1 solution 18897 1 3 COSY 1 $sample_1 solution 18897 1 4 H2BC 1 $sample_1 solution 18897 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 . 2 2 1 1 ALA HA H 1 4.358 . . 1 . 2 . . 1 ALA HA . 18897 1 2 . 2 2 1 1 ALA HB1 H 1 1.430 0.007 . 1 . 3 . . 1 ALA HB1 . 18897 1 3 . 2 2 1 1 ALA HB2 H 1 1.430 0.007 . 1 . 3 . . 1 ALA HB2 . 18897 1 4 . 2 2 1 1 ALA HB3 H 1 1.430 0.007 . 1 . 3 . . 1 ALA HB3 . 18897 1 5 . 2 2 1 1 ALA CA C 13 50.640 . . 1 . 1 . . 1 ALA CA . 18897 1 6 . 2 2 1 1 ALA CB C 13 17.385 . . 1 . 4 . . 1 ALA CB . 18897 1 7 . 2 2 2 2 HYP HA H 1 4.599 . . 1 . 7 . . 2 HYP HA . 18897 1 8 . 2 2 2 2 HYP HB2 H 1 2.338 0.002 . 2 . 9 . . 2 HYP HB2 . 18897 1 9 . 2 2 2 2 HYP HB3 H 1 1.933 0.002 . 2 . 10 . . 2 HYP HB3 . 18897 1 10 . 2 2 2 2 HYP HG H 1 4.568 . . 1 . 12 . . 2 HYP HG . 18897 1 11 . 2 2 2 2 HYP HD22 H 1 3.668 . . 1 . 13 . . 2 HYP HD22 . 18897 1 12 . 2 2 2 2 HYP HD23 H 1 3.668 . . 1 . 14 . . 2 HYP HD23 . 18897 1 13 . 2 2 2 2 HYP CA C 13 61.534 . . 1 . 6 . . 2 HYP CA . 18897 1 14 . 2 2 2 2 HYP CB C 13 39.630 0.055 . 1 . 8 . . 2 HYP CB . 18897 1 15 . 2 2 2 2 HYP CG C 13 72.431 . . 1 . 11 . . 2 HYP CG . 18897 1 16 . 2 2 2 2 HYP CD C 13 57.688 . . 1 . 5 . . 2 HYP CD . 18897 1 17 . 2 2 3 3 TRP H H 1 8.395 0.001 . 1 . 15 . . 3 TRP H . 18897 1 18 . 2 2 3 3 TRP HA H 1 4.677 0.004 . 1 . 17 . . 3 TRP HA . 18897 1 19 . 2 2 3 3 TRP HB2 H 1 3.263 0.002 . 1 . 19 . . 3 TRP HB2 . 18897 1 20 . 2 2 3 3 TRP HB3 H 1 3.263 0.002 . 1 . 20 . . 3 TRP HB3 . 18897 1 21 . 2 2 3 3 TRP HD1 H 1 7.246 0.002 . 1 . 26 . . 3 TRP HD1 . 18897 1 22 . 2 2 3 3 TRP HE1 H 1 10.187 . . 1 . 30 . . 3 TRP HE1 . 18897 1 23 . 2 2 3 3 TRP HE3 H 1 7.668 0.005 . 1 . 27 . . 3 TRP HE3 . 18897 1 24 . 2 2 3 3 TRP HZ2 H 1 7.492 0.004 . 1 . 33 . . 3 TRP HZ2 . 18897 1 25 . 2 2 3 3 TRP HZ3 H 1 7.166 0.005 . 1 . 31 . . 3 TRP HZ3 . 18897 1 26 . 2 2 3 3 TRP HH2 H 1 7.245 . . 1 . 34 . . 3 TRP HH2 . 18897 1 27 . 2 2 3 3 TRP CA C 13 56.848 . . 1 . 16 . . 3 TRP CA . 18897 1 28 . 2 2 3 3 TRP CB C 13 29.315 . . 1 . 18 . . 3 TRP CB . 18897 1 29 . 2 2 3 3 TRP CG C 13 111.038 . . 1 . 21 . . 3 TRP CG . 18897 1 30 . 2 2 3 3 TRP CD1 C 13 126.864 . . 1 . 22 . . 3 TRP CD1 . 18897 1 31 . 2 2 3 3 TRP CD2 C 13 129.435 . . 1 . 23 . . 3 TRP CD2 . 18897 1 32 . 2 2 3 3 TRP CE2 C 13 138.759 . . 1 . 25 . . 3 TRP CE2 . 18897 1 33 . 2 2 3 3 TRP CE3 C 13 120.908 . . 1 . 24 . . 3 TRP CE3 . 18897 1 34 . 2 2 3 3 TRP CZ2 C 13 114.513 . . 1 . 29 . . 3 TRP CZ2 . 18897 1 35 . 2 2 3 3 TRP CZ3 C 13 122.039 . . 1 . 28 . . 3 TRP CZ3 . 18897 1 36 . 2 2 3 3 TRP CH2 C 13 124.611 . . 1 . 32 . . 3 TRP CH2 . 18897 1 37 . 2 2 4 4 LEU H H 1 8.002 0.003 . 1 . 35 . . 4 LEU H . 18897 1 38 . 2 2 4 4 LEU HA H 1 4.301 0.004 . 1 . 37 . . 4 LEU HA . 18897 1 39 . 2 2 4 4 LEU HB2 H 1 1.430 0.007 . 1 . 39 . . 4 LEU HB2 . 18897 1 40 . 2 2 4 4 LEU HB3 H 1 1.430 0.007 . 1 . 40 . . 4 LEU HB3 . 18897 1 41 . 2 2 4 4 LEU HG H 1 1.429 0.01 . 1 . 42 . . 4 LEU HG . 18897 1 42 . 2 2 4 4 LEU HD11 H 1 0.790 0.002 . 2 . 43 . . 4 LEU HD11 . 18897 1 43 . 2 2 4 4 LEU HD12 H 1 0.790 0.002 . 2 . 43 . . 4 LEU HD12 . 18897 1 44 . 2 2 4 4 LEU HD13 H 1 0.790 0.002 . 2 . 43 . . 4 LEU HD13 . 18897 1 45 . 2 2 4 4 LEU HD21 H 1 0.842 . . 2 . 44 . . 4 LEU HD21 . 18897 1 46 . 2 2 4 4 LEU HD22 H 1 0.842 . . 2 . 44 . . 4 LEU HD22 . 18897 1 47 . 2 2 4 4 LEU HD23 H 1 0.842 . . 2 . 44 . . 4 LEU HD23 . 18897 1 48 . 2 2 4 4 LEU CA C 13 54.380 . . 1 . 36 . . 4 LEU CA . 18897 1 49 . 2 2 4 4 LEU CB C 13 42.364 . . 1 . 38 . . 4 LEU CB . 18897 1 50 . 2 2 4 4 LEU CG C 13 26.711 . . 1 . 41 . . 4 LEU CG . 18897 1 51 . 2 2 4 4 LEU CD1 C 13 23.448 . . 1 . 45 . . 4 LEU CD1 . 18897 1 52 . 2 2 4 4 LEU CD2 C 13 24.669 . . 1 . 46 . . 4 LEU CD2 . 18897 1 53 . 2 2 5 5 VAL H H 1 7.957 0.004 . 1 . 47 . . 5 VAL H . 18897 1 54 . 2 2 5 5 VAL HA H 1 4.224 0.004 . 1 . 49 . . 5 VAL HA . 18897 1 55 . 2 2 5 5 VAL HB H 1 1.982 0.004 . 1 . 51 . . 5 VAL HB . 18897 1 56 . 2 2 5 5 VAL HG11 H 1 0.938 0.002 . 2 . 52 . . 5 VAL HG11 . 18897 1 57 . 2 2 5 5 VAL HG12 H 1 0.938 0.002 . 2 . 52 . . 5 VAL HG12 . 18897 1 58 . 2 2 5 5 VAL HG13 H 1 0.938 0.002 . 2 . 52 . . 5 VAL HG13 . 18897 1 59 . 2 2 5 5 VAL HG21 H 1 0.869 0.002 . 2 . 53 . . 5 VAL HG21 . 18897 1 60 . 2 2 5 5 VAL HG22 H 1 0.869 0.002 . 2 . 53 . . 5 VAL HG22 . 18897 1 61 . 2 2 5 5 VAL HG23 H 1 0.869 0.002 . 2 . 53 . . 5 VAL HG23 . 18897 1 62 . 2 2 5 5 VAL CA C 13 59.583 . . 1 . 48 . . 5 VAL CA . 18897 1 63 . 2 2 5 5 VAL CB C 13 32.518 . . 1 . 50 . . 5 VAL CB . 18897 1 64 . 2 2 5 5 VAL CG1 C 13 20.737 . . 1 . 54 . . 5 VAL CG1 . 18897 1 65 . 2 2 5 5 VAL CG2 C 13 20.334 . . 1 . 55 . . 5 VAL CG2 . 18897 1 66 . 2 2 6 6 PRO HA H 1 4.418 0.004 . 1 . 58 . . 6 PRO HA . 18897 1 67 . 2 2 6 6 PRO HB2 H 1 2.292 0.002 . 2 . 60 . . 6 PRO HB2 . 18897 1 68 . 2 2 6 6 PRO HB3 H 1 1.912 0.005 . 2 . 61 . . 6 PRO HB3 . 18897 1 69 . 2 2 6 6 PRO HG2 H 1 2.021 0.024 . 2 . 63 . . 6 PRO HG2 . 18897 1 70 . 2 2 6 6 PRO HG3 H 1 1.989 0.003 . 2 . 64 . . 6 PRO HG3 . 18897 1 71 . 2 2 6 6 PRO HD2 H 1 3.833 0.005 . 2 . 65 . . 6 PRO HD2 . 18897 1 72 . 2 2 6 6 PRO HD3 H 1 3.685 . . 2 . 66 . . 6 PRO HD3 . 18897 1 73 . 2 2 6 6 PRO CA C 13 62.736 . . 1 . 57 . . 6 PRO CA . 18897 1 74 . 2 2 6 6 PRO CB C 13 32.141 0.013 . 1 . 59 . . 6 PRO CB . 18897 1 75 . 2 2 6 6 PRO CG C 13 27.185 0.027 . 1 . 62 . . 6 PRO CG . 18897 1 76 . 2 2 6 6 PRO CD C 13 50.905 0.007 . 1 . 56 . . 6 PRO CD . 18897 1 77 . 2 2 7 7 SER H H 1 8.582 0.001 . 1 . 67 . . 7 SER H . 18897 1 78 . 2 2 7 7 SER HA H 1 4.512 0.003 . 1 . 69 . . 7 SER HA . 18897 1 79 . 2 2 7 7 SER HB2 H 1 3.971 0.002 . 2 . 71 . . 7 SER HB2 . 18897 1 80 . 2 2 7 7 SER HB3 H 1 3.750 0.004 . 2 . 72 . . 7 SER HB3 . 18897 1 81 . 2 2 7 7 SER CA C 13 57.064 . . 1 . 68 . . 7 SER CA . 18897 1 82 . 2 2 7 7 SER CB C 13 69.506 0.018 . 1 . 70 . . 7 SER CB . 18897 1 83 . 2 2 8 8 GLN H H 1 8.327 0.002 . 1 . 73 . . 8 GLN H . 18897 1 84 . 2 2 8 8 GLN HA H 1 4.416 0.005 . 1 . 75 . . 8 GLN HA . 18897 1 85 . 2 2 8 8 GLN HB2 H 1 2.061 0.003 . 2 . 77 . . 8 GLN HB2 . 18897 1 86 . 2 2 8 8 GLN HB3 H 1 1.933 0.002 . 2 . 78 . . 8 GLN HB3 . 18897 1 87 . 2 2 8 8 GLN HG2 H 1 2.320 0.002 . 1 . 80 . . 8 GLN HG2 . 18897 1 88 . 2 2 8 8 GLN HG3 H 1 2.320 0.002 . 1 . 81 . . 8 GLN HG3 . 18897 1 89 . 2 2 8 8 GLN HE21 H 1 7.566 . . 1 . 82 . . 8 GLN HE21 . 18897 1 90 . 2 2 8 8 GLN HE22 H 1 6.915 0.001 . 1 . 83 . . 8 GLN HE22 . 18897 1 91 . 2 2 8 8 GLN CA C 13 55.238 . . 1 . 74 . . 8 GLN CA . 18897 1 92 . 2 2 8 8 GLN CB C 13 30.105 0.018 . 1 . 76 . . 8 GLN CB . 18897 1 93 . 2 2 8 8 GLN CG C 13 33.434 . . 1 . 79 . . 8 GLN CG . 18897 1 94 . 2 2 9 9 ILE H H 1 8.362 0.001 . 1 . 84 . . 9 ILE H . 18897 1 95 . 2 2 9 9 ILE HA H 1 4.307 0.001 . 1 . 86 . . 9 ILE HA . 18897 1 96 . 2 2 9 9 ILE HB H 1 1.838 0.001 . 1 . 88 . . 9 ILE HB . 18897 1 97 . 2 2 9 9 ILE HG12 H 1 1.529 0.002 . 2 . 92 . . 9 ILE HG12 . 18897 1 98 . 2 2 9 9 ILE HG13 H 1 1.208 . . 2 . 93 . . 9 ILE HG13 . 18897 1 99 . 2 2 9 9 ILE HG21 H 1 0.939 0.001 . 1 . 89 . . 9 ILE HG21 . 18897 1 100 . 2 2 9 9 ILE HG22 H 1 0.939 0.001 . 1 . 89 . . 9 ILE HG22 . 18897 1 101 . 2 2 9 9 ILE HG23 H 1 0.939 0.001 . 1 . 89 . . 9 ILE HG23 . 18897 1 102 . 2 2 9 9 ILE HD11 H 1 0.864 0.002 . 1 . 94 . . 9 ILE HD11 . 18897 1 103 . 2 2 9 9 ILE HD12 H 1 0.864 0.002 . 1 . 94 . . 9 ILE HD12 . 18897 1 104 . 2 2 9 9 ILE HD13 H 1 0.864 0.002 . 1 . 94 . . 9 ILE HD13 . 18897 1 105 . 2 2 9 9 ILE CA C 13 60.688 . . 1 . 85 . . 9 ILE CA . 18897 1 106 . 2 2 9 9 ILE CB C 13 38.910 . . 1 . 87 . . 9 ILE CB . 18897 1 107 . 2 2 9 9 ILE CG1 C 13 27.491 0.014 . 1 . 91 . . 9 ILE CG1 . 18897 1 108 . 2 2 9 9 ILE CG2 C 13 17.445 . . 1 . 90 . . 9 ILE CG2 . 18897 1 109 . 2 2 9 9 ILE CD1 C 13 12.926 . . 1 . 95 . . 9 ILE CD1 . 18897 1 110 . 2 2 10 10 THR H H 1 8.313 0.003 . 1 . 96 . . 10 THR H . 18897 1 111 . 2 2 10 10 THR HA H 1 4.573 0.003 . 1 . 98 . . 10 THR HA . 18897 1 112 . 2 2 10 10 THR HB H 1 4.356 0.004 . 1 . 100 . . 10 THR HB . 18897 1 113 . 2 2 10 10 THR HG21 H 1 1.202 0.004 . 1 . 101 . . 10 THR HG21 . 18897 1 114 . 2 2 10 10 THR HG22 H 1 1.202 0.004 . 1 . 101 . . 10 THR HG22 . 18897 1 115 . 2 2 10 10 THR HG23 H 1 1.202 0.004 . 1 . 101 . . 10 THR HG23 . 18897 1 116 . 2 2 10 10 THR CA C 13 61.275 . . 1 . 97 . . 10 THR CA . 18897 1 117 . 2 2 10 10 THR CB C 13 70.172 . . 1 . 99 . . 10 THR CB . 18897 1 118 . 2 2 10 10 THR CG2 C 13 20.691 . . 1 . 102 . . 10 THR CG2 . 18897 1 119 . 2 2 11 11 THR H H 1 8.144 0.002 . 1 . 103 . . 11 THR H . 18897 1 120 . 2 2 11 11 THR HA H 1 4.453 0.001 . 1 . 105 . . 11 THR HA . 18897 1 121 . 2 2 11 11 THR HB H 1 3.981 0.004 . 1 . 107 . . 11 THR HB . 18897 1 122 . 2 2 11 11 THR HG21 H 1 0.979 0.003 . 1 . 108 . . 11 THR HG21 . 18897 1 123 . 2 2 11 11 THR HG22 H 1 0.979 0.003 . 1 . 108 . . 11 THR HG22 . 18897 1 124 . 2 2 11 11 THR HG23 H 1 0.979 0.003 . 1 . 108 . . 11 THR HG23 . 18897 1 125 . 2 2 11 11 THR CA C 13 60.840 . . 1 . 104 . . 11 THR CA . 18897 1 126 . 2 2 11 11 THR CB C 13 71.831 . . 1 . 106 . . 11 THR CB . 18897 1 127 . 2 2 11 11 THR CG2 C 13 21.435 . . 1 . 109 . . 11 THR CG2 . 18897 1 128 . 2 2 12 12 CYS H H 1 8.486 0.001 . 1 . 110 . . 12 CYS H . 18897 1 129 . 2 2 12 12 CYS HA H 1 5.136 0.001 . 1 . 112 . . 12 CYS HA . 18897 1 130 . 2 2 12 12 CYS HB2 H 1 2.866 0.004 . 2 . 114 . . 12 CYS HB2 . 18897 1 131 . 2 2 12 12 CYS HB3 H 1 2.591 0.01 . 2 . 115 . . 12 CYS HB3 . 18897 1 132 . 2 2 12 12 CYS CA C 13 53.896 . . 1 . 111 . . 12 CYS CA . 18897 1 133 . 2 2 12 12 CYS CB C 13 39.051 0.004 . 1 . 113 . . 12 CYS CB . 18897 1 134 . 2 2 13 13 CYS H H 1 9.263 . . 1 . 116 . . 13 CYS H . 18897 1 135 . 2 2 13 13 CYS HA H 1 4.357 0.005 . 1 . 118 . . 13 CYS HA . 18897 1 136 . 2 2 13 13 CYS HB2 H 1 3.448 0.008 . 2 . 120 . . 13 CYS HB2 . 18897 1 137 . 2 2 13 13 CYS HB3 H 1 3.101 0.003 . 2 . 121 . . 13 CYS HB3 . 18897 1 138 . 2 2 13 13 CYS CA C 13 55.112 . . 1 . 117 . . 13 CYS CA . 18897 1 139 . 2 2 13 13 CYS CB C 13 37.301 0.011 . 1 . 119 . . 13 CYS CB . 18897 1 140 . 2 2 14 14 GLY H H 1 7.863 0.003 . 1 . 122 . . 14 GLY H . 18897 1 141 . 2 2 14 14 GLY HA2 H 1 4.057 0.004 . 2 . 124 . . 14 GLY HA2 . 18897 1 142 . 2 2 14 14 GLY HA3 H 1 3.490 0.01 . 2 . 125 . . 14 GLY HA3 . 18897 1 143 . 2 2 14 14 GLY CA C 13 44.650 0.025 . 1 . 123 . . 14 GLY CA . 18897 1 144 . 2 2 15 15 TYR H H 1 7.742 0.003 . 1 . 126 . . 15 TYR H . 18897 1 145 . 2 2 15 15 TYR HA H 1 4.727 0.002 . 1 . 128 . . 15 TYR HA . 18897 1 146 . 2 2 15 15 TYR HB2 H 1 3.042 0.003 . 2 . 130 . . 15 TYR HB2 . 18897 1 147 . 2 2 15 15 TYR HB3 H 1 2.870 0.004 . 2 . 131 . . 15 TYR HB3 . 18897 1 148 . 2 2 15 15 TYR HD1 H 1 7.095 0.004 . 3 . 134 . . 15 TYR HD1 . 18897 1 149 . 2 2 15 15 TYR HD2 H 1 7.095 0.004 . 3 . 140 . . 15 TYR HD2 . 18897 1 150 . 2 2 15 15 TYR HE1 H 1 6.821 0.005 . 3 . 136 . . 15 TYR HE1 . 18897 1 151 . 2 2 15 15 TYR HE2 H 1 6.821 0.005 . 3 . 138 . . 15 TYR HE2 . 18897 1 152 . 2 2 15 15 TYR CA C 13 56.649 . . 1 . 127 . . 15 TYR CA . 18897 1 153 . 2 2 15 15 TYR CB C 13 40.684 0.003 . 1 . 129 . . 15 TYR CB . 18897 1 154 . 2 2 15 15 TYR CG C 13 130.593 . . 1 . 132 . . 15 TYR CG . 18897 1 155 . 2 2 15 15 TYR CD1 C 13 133.483 . . 3 . 133 . . 15 TYR CD1 . 18897 1 156 . 2 2 15 15 TYR CD2 C 13 133.483 . . 3 . 139 . . 15 TYR CD2 . 18897 1 157 . 2 2 15 15 TYR CE1 C 13 117.912 . . 3 . 135 . . 15 TYR CE1 . 18897 1 158 . 2 2 15 15 TYR CE2 C 13 117.912 . . 3 . 137 . . 15 TYR CE2 . 18897 1 159 . 2 2 16 16 ASN H H 1 9.080 0.001 . 1 . 141 . . 16 ASN H . 18897 1 160 . 2 2 16 16 ASN HA H 1 4.495 0.008 . 1 . 143 . . 16 ASN HA . 18897 1 161 . 2 2 16 16 ASN HB2 H 1 2.927 0.006 . 2 . 145 . . 16 ASN HB2 . 18897 1 162 . 2 2 16 16 ASN HB3 H 1 2.669 0.005 . 2 . 146 . . 16 ASN HB3 . 18897 1 163 . 2 2 16 16 ASN HD21 H 1 7.675 . . 1 . 147 . . 16 ASN HD21 . 18897 1 164 . 2 2 16 16 ASN HD22 H 1 6.981 0.001 . 1 . 148 . . 16 ASN HD22 . 18897 1 165 . 2 2 16 16 ASN CA C 13 52.872 . . 1 . 142 . . 16 ASN CA . 18897 1 166 . 2 2 16 16 ASN CB C 13 37.376 0.034 . 1 . 144 . . 16 ASN CB . 18897 1 167 . 2 2 17 17 HYP HA H 1 4.793 . . 1 . 151 . . 17 HYP HA . 18897 1 168 . 2 2 17 17 HYP HB2 H 1 2.200 0.004 . 2 . 153 . . 17 HYP HB2 . 18897 1 169 . 2 2 17 17 HYP HB3 H 1 2.064 0.005 . 2 . 154 . . 17 HYP HB3 . 18897 1 170 . 2 2 17 17 HYP HG H 1 4.626 0.006 . 1 . 156 . . 17 HYP HG . 18897 1 171 . 2 2 17 17 HYP HD22 H 1 3.829 0.024 . 2 . 157 . . 17 HYP HD22 . 18897 1 172 . 2 2 17 17 HYP HD23 H 1 3.800 0.001 . 2 . 158 . . 17 HYP HD23 . 18897 1 173 . 2 2 17 17 HYP CA C 13 62.341 . . 1 . 150 . . 17 HYP CA . 18897 1 174 . 2 2 17 17 HYP CB C 13 39.100 0.007 . 1 . 152 . . 17 HYP CB . 18897 1 175 . 2 2 17 17 HYP CG C 13 72.221 . . 1 . 155 . . 17 HYP CG . 18897 1 176 . 2 2 17 17 HYP CD C 13 57.689 . . 1 . 149 . . 17 HYP CD . 18897 1 177 . 2 2 18 18 GLY H H 1 9.261 0.002 . 1 . 159 . . 18 GLY H . 18897 1 178 . 2 2 18 18 GLY HA2 H 1 4.362 0.002 . 2 . 161 . . 18 GLY HA2 . 18897 1 179 . 2 2 18 18 GLY HA3 H 1 3.767 0.009 . 2 . 162 . . 18 GLY HA3 . 18897 1 180 . 2 2 18 18 GLY CA C 13 44.683 0.008 . 1 . 160 . . 18 GLY CA . 18897 1 181 . 2 2 19 19 THR H H 1 7.824 0.005 . 1 . 163 . . 19 THR H . 18897 1 182 . 2 2 19 19 THR HA H 1 4.610 0.001 . 1 . 165 . . 19 THR HA . 18897 1 183 . 2 2 19 19 THR HB H 1 4.256 0.007 . 1 . 167 . . 19 THR HB . 18897 1 184 . 2 2 19 19 THR HG21 H 1 1.168 0.001 . 1 . 168 . . 19 THR HG21 . 18897 1 185 . 2 2 19 19 THR HG22 H 1 1.168 0.001 . 1 . 168 . . 19 THR HG22 . 18897 1 186 . 2 2 19 19 THR HG23 H 1 1.168 0.001 . 1 . 168 . . 19 THR HG23 . 18897 1 187 . 2 2 19 19 THR CA C 13 60.827 . . 1 . 164 . . 19 THR CA . 18897 1 188 . 2 2 19 19 THR CB C 13 71.300 . . 1 . 166 . . 19 THR CB . 18897 1 189 . 2 2 19 19 THR CG2 C 13 21.021 . . 1 . 169 . . 19 THR CG2 . 18897 1 190 . 2 2 20 20 MET H H 1 8.333 0.002 . 1 . 170 . . 20 MET H . 18897 1 191 . 2 2 20 20 MET HA H 1 4.692 0.002 . 1 . 172 . . 20 MET HA . 18897 1 192 . 2 2 20 20 MET HB2 H 1 2.003 0.001 . 1 . 174 . . 20 MET HB2 . 18897 1 193 . 2 2 20 20 MET HB3 H 1 2.003 0.001 . 1 . 175 . . 20 MET HB3 . 18897 1 194 . 2 2 20 20 MET HG2 H 1 2.541 0.001 . 2 . 177 . . 20 MET HG2 . 18897 1 195 . 2 2 20 20 MET HG3 H 1 2.493 0.003 . 2 . 178 . . 20 MET HG3 . 18897 1 196 . 2 2 20 20 MET HE1 H 1 2.072 0.002 . 1 . 179 . . 20 MET HE1 . 18897 1 197 . 2 2 20 20 MET HE2 H 1 2.072 0.002 . 1 . 179 . . 20 MET HE2 . 18897 1 198 . 2 2 20 20 MET HE3 H 1 2.072 0.002 . 1 . 179 . . 20 MET HE3 . 18897 1 199 . 2 2 20 20 MET CA C 13 54.607 . . 1 . 171 . . 20 MET CA . 18897 1 200 . 2 2 20 20 MET CB C 13 35.313 . . 1 . 173 . . 20 MET CB . 18897 1 201 . 2 2 20 20 MET CG C 13 31.543 0.002 . 1 . 176 . . 20 MET CG . 18897 1 202 . 2 2 20 20 MET CE C 13 16.765 . . 1 . 180 . . 20 MET CE . 18897 1 203 . 2 2 21 21 CYS H H 1 8.735 0.001 . 1 . 181 . . 21 CYS H . 18897 1 204 . 2 2 21 21 CYS HA H 1 5.042 0.001 . 1 . 183 . . 21 CYS HA . 18897 1 205 . 2 2 21 21 CYS HB2 H 1 3.800 . . 2 . 185 . . 21 CYS HB2 . 18897 1 206 . 2 2 21 21 CYS HB3 H 1 3.175 0.003 . 2 . 186 . . 21 CYS HB3 . 18897 1 207 . 2 2 21 21 CYS CA C 13 53.653 . . 1 . 182 . . 21 CYS CA . 18897 1 208 . 2 2 21 21 CYS CB C 13 46.949 0.015 . 1 . 184 . . 21 CYS CB . 18897 1 209 . 2 2 22 22 HYP HA H 1 4.697 0.006 . 1 . 189 . . 22 HYP HA . 18897 1 210 . 2 2 22 22 HYP HB2 H 1 2.497 0.001 . 2 . 191 . . 22 HYP HB2 . 18897 1 211 . 2 2 22 22 HYP HB3 H 1 2.342 0.003 . 2 . 192 . . 22 HYP HB3 . 18897 1 212 . 2 2 22 22 HYP HG H 1 4.699 0.005 . 1 . 194 . . 22 HYP HG . 18897 1 213 . 2 2 22 22 HYP HD22 H 1 3.865 0.001 . 2 . 195 . . 22 HYP HD22 . 18897 1 214 . 2 2 22 22 HYP HD23 H 1 3.785 0.001 . 2 . 196 . . 22 HYP HD23 . 18897 1 215 . 2 2 22 22 HYP CA C 13 61.523 . . 1 . 188 . . 22 HYP CA . 18897 1 216 . 2 2 22 22 HYP CB C 13 40.139 0.014 . 1 . 190 . . 22 HYP CB . 18897 1 217 . 2 2 22 22 HYP CG C 13 72.578 . . 1 . 193 . . 22 HYP CG . 18897 1 218 . 2 2 22 22 HYP CD C 13 58.179 0.007 . 1 . 187 . . 22 HYP CD . 18897 1 219 . 2 2 23 23 SER H H 1 8.929 . . 1 . 197 . . 23 SER H . 18897 1 220 . 2 2 23 23 SER HA H 1 4.311 0.003 . 1 . 199 . . 23 SER HA . 18897 1 221 . 2 2 23 23 SER HB2 H 1 3.956 0.007 . 1 . 201 . . 23 SER HB2 . 18897 1 222 . 2 2 23 23 SER HB3 H 1 3.956 0.007 . 1 . 202 . . 23 SER HB3 . 18897 1 223 . 2 2 23 23 SER CA C 13 61.334 . . 1 . 198 . . 23 SER CA . 18897 1 224 . 2 2 23 23 SER CB C 13 62.423 . . 1 . 200 . . 23 SER CB . 18897 1 225 . 2 2 24 24 CYS H H 1 8.610 0.001 . 1 . 203 . . 24 CYS H . 18897 1 226 . 2 2 24 24 CYS HA H 1 4.265 0.003 . 1 . 205 . . 24 CYS HA . 18897 1 227 . 2 2 24 24 CYS HB2 H 1 3.080 0.003 . 2 . 207 . . 24 CYS HB2 . 18897 1 228 . 2 2 24 24 CYS HB3 H 1 2.957 0.009 . 2 . 208 . . 24 CYS HB3 . 18897 1 229 . 2 2 24 24 CYS CA C 13 57.164 . . 1 . 204 . . 24 CYS CA . 18897 1 230 . 2 2 24 24 CYS CB C 13 39.715 0.003 . 1 . 206 . . 24 CYS CB . 18897 1 231 . 2 2 25 25 MET H H 1 8.262 0.001 . 1 . 209 . . 25 MET H . 18897 1 232 . 2 2 25 25 MET HA H 1 4.313 0.002 . 1 . 211 . . 25 MET HA . 18897 1 233 . 2 2 25 25 MET HB2 H 1 2.284 0.001 . 2 . 213 . . 25 MET HB2 . 18897 1 234 . 2 2 25 25 MET HB3 H 1 2.224 0.001 . 2 . 214 . . 25 MET HB3 . 18897 1 235 . 2 2 25 25 MET HG2 H 1 2.737 . . 2 . 216 . . 25 MET HG2 . 18897 1 236 . 2 2 25 25 MET HG3 H 1 2.662 0.002 . 2 . 217 . . 25 MET HG3 . 18897 1 237 . 2 2 25 25 MET HE1 H 1 2.143 . . 1 . 218 . . 25 MET HE1 . 18897 1 238 . 2 2 25 25 MET HE2 H 1 2.143 . . 1 . 218 . . 25 MET HE2 . 18897 1 239 . 2 2 25 25 MET HE3 H 1 2.143 . . 1 . 218 . . 25 MET HE3 . 18897 1 240 . 2 2 25 25 MET CA C 13 58.267 . . 1 . 210 . . 25 MET CA . 18897 1 241 . 2 2 25 25 MET CB C 13 32.007 0.013 . 1 . 212 . . 25 MET CB . 18897 1 242 . 2 2 25 25 MET CG C 13 33.096 0.035 . 1 . 215 . . 25 MET CG . 18897 1 243 . 2 2 25 25 MET CE C 13 17.003 . . 1 . 219 . . 25 MET CE . 18897 1 244 . 2 2 26 26 CYS H H 1 7.970 0.002 . 1 . 220 . . 26 CYS H . 18897 1 245 . 2 2 26 26 CYS HA H 1 4.651 0.002 . 1 . 222 . . 26 CYS HA . 18897 1 246 . 2 2 26 26 CYS HB2 H 1 3.485 0.001 . 2 . 224 . . 26 CYS HB2 . 18897 1 247 . 2 2 26 26 CYS HB3 H 1 2.971 0.008 . 2 . 225 . . 26 CYS HB3 . 18897 1 248 . 2 2 26 26 CYS CA C 13 54.868 . . 1 . 221 . . 26 CYS CA . 18897 1 249 . 2 2 26 26 CYS CB C 13 35.656 0.013 . 1 . 223 . . 26 CYS CB . 18897 1 250 . 2 2 27 27 THR H H 1 7.314 0.004 . 1 . 226 . . 27 THR H . 18897 1 251 . 2 2 27 27 THR HA H 1 4.464 0.003 . 1 . 228 . . 27 THR HA . 18897 1 252 . 2 2 27 27 THR HB H 1 4.594 0.007 . 1 . 230 . . 27 THR HB . 18897 1 253 . 2 2 27 27 THR HG21 H 1 1.138 0.003 . 1 . 231 . . 27 THR HG21 . 18897 1 254 . 2 2 27 27 THR HG22 H 1 1.138 0.003 . 1 . 231 . . 27 THR HG22 . 18897 1 255 . 2 2 27 27 THR HG23 H 1 1.138 0.003 . 1 . 231 . . 27 THR HG23 . 18897 1 256 . 2 2 27 27 THR CA C 13 60.126 . . 1 . 227 . . 27 THR CA . 18897 1 257 . 2 2 27 27 THR CB C 13 68.848 . . 1 . 229 . . 27 THR CB . 18897 1 258 . 2 2 27 27 THR CG2 C 13 21.712 . . 1 . 232 . . 27 THR CG2 . 18897 1 259 . 2 2 28 28 ASN H H 1 7.818 0.001 . 1 . 233 . . 28 ASN H . 18897 1 260 . 2 2 28 28 ASN HA H 1 4.635 0.007 . 1 . 235 . . 28 ASN HA . 18897 1 261 . 2 2 28 28 ASN HB2 H 1 3.266 0.001 . 2 . 237 . . 28 ASN HB2 . 18897 1 262 . 2 2 28 28 ASN HB3 H 1 2.769 0.005 . 2 . 238 . . 28 ASN HB3 . 18897 1 263 . 2 2 28 28 ASN HD21 H 1 7.630 . . 1 . 239 . . 28 ASN HD21 . 18897 1 264 . 2 2 28 28 ASN HD22 H 1 6.870 . . 1 . 240 . . 28 ASN HD22 . 18897 1 265 . 2 2 28 28 ASN CA C 13 54.236 . . 1 . 234 . . 28 ASN CA . 18897 1 266 . 2 2 28 28 ASN CB C 13 36.936 0.008 . 1 . 236 . . 28 ASN CB . 18897 1 267 . 2 2 29 29 THR H H 1 8.347 0.003 . 1 . 241 . . 29 THR H . 18897 1 268 . 2 2 29 29 THR HA H 1 4.658 0.003 . 1 . 243 . . 29 THR HA . 18897 1 269 . 2 2 29 29 THR HB H 1 4.630 . . 1 . 245 . . 29 THR HB . 18897 1 270 . 2 2 29 29 THR HG21 H 1 1.152 . . 1 . 246 . . 29 THR HG21 . 18897 1 271 . 2 2 29 29 THR HG22 H 1 1.152 . . 1 . 246 . . 29 THR HG22 . 18897 1 272 . 2 2 29 29 THR HG23 H 1 1.152 . . 1 . 246 . . 29 THR HG23 . 18897 1 273 . 2 2 29 29 THR CA C 13 60.180 . . 1 . 242 . . 29 THR CA . 18897 1 274 . 2 2 29 29 THR CB C 13 68.591 . . 1 . 244 . . 29 THR CB . 18897 1 275 . 2 2 29 29 THR CG2 C 13 21.216 . . 1 . 247 . . 29 THR CG2 . 18897 1 276 . 2 2 30 30 CYS H H 1 8.317 0.003 . 1 . 248 . . 30 CYS H . 18897 1 277 . 2 2 30 30 CYS HA H 1 4.426 . . 1 . 250 . . 30 CYS HA . 18897 1 278 . 2 2 30 30 CYS HB2 H 1 2.902 0.001 . 2 . 252 . . 30 CYS HB2 . 18897 1 279 . 2 2 30 30 CYS HB3 H 1 3.238 0.001 . 2 . 253 . . 30 CYS HB3 . 18897 1 280 . 2 2 30 30 CYS CA C 13 55.470 . . 1 . 249 . . 30 CYS CA . 18897 1 281 . 2 2 30 30 CYS CB C 13 40.392 0.023 . 1 . 251 . . 30 CYS CB . 18897 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1_2 _Assigned_chem_shift_list.Entry_ID 18897 _Assigned_chem_shift_list.ID 2 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4b1q/ebi/cctxglycan.bmrb.csh' _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 NOESY 1 $sample_1 solution 18897 2 2 TOCSY 1 $sample_1 solution 18897 2 3 COSY 1 $sample_1 solution 18897 2 4 H2BC 1 $sample_1 solution 18897 2 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 A2G H1 H 1 4.835 . . 1 . 255 . . 1 A2G H1 . 18897 2 2 . 1 1 1 1 A2G H2 H 1 4.286 . . 1 . 257 . . 1 A2G H2 . 18897 2 3 . 1 1 1 1 A2G H3 H 1 4.238 . . 1 . 261 . . 1 A2G H3 . 18897 2 4 . 1 1 1 1 A2G H4 H 1 4.156 . . 1 . 263 . . 1 A2G H4 . 18897 2 5 . 1 1 1 1 A2G H5 H 1 4.066 . . 1 . 265 . . 1 A2G H5 . 18897 2 6 . 1 1 1 1 A2G H6 H 1 3.848 . . 1 . 268 . . 1 A2G H6 . 18897 2 7 . 1 1 1 1 A2G H8 H 1 2.052 . . 1 . 259 . . 1 A2G H8 . 18897 2 8 . 1 1 1 1 A2G H8A H 1 2.052 . . 1 . 259 . . 1 A2G H8A . 18897 2 9 . 1 1 1 1 A2G H8B H 1 2.052 . . 1 . 259 . . 1 A2G H8B . 18897 2 10 . 1 1 1 1 A2G H14 H 1 3.533 . . 1 . 267 . . 1 A2G H14 . 18897 2 11 . 1 1 1 1 A2G HN2 H 1 8.483 . . 1 . 258 . . 1 A2G HN2 . 18897 2 12 . 1 1 1 1 A2G C1 C 13 100.875 . . 1 . 254 . . 1 A2G C1 . 18897 2 13 . 1 1 1 1 A2G C2 C 13 51.393 . . 1 . 256 . . 1 A2G C2 . 18897 2 14 . 1 1 1 1 A2G C3 C 13 75.605 . . 1 . 260 . . 1 A2G C3 . 18897 2 15 . 1 1 1 1 A2G C4 C 13 71.855 . . 1 . 262 . . 1 A2G C4 . 18897 2 16 . 1 1 1 1 A2G C5 C 13 71.278 . . 1 . 264 . . 1 A2G C5 . 18897 2 17 . 1 1 1 1 A2G C6 C 13 68.894 . . 1 . 266 . . 1 A2G C6 . 18897 2 18 . 1 1 2 2 NDG H1 H 1 4.819 0.001 . 1 . 270 . . 2 NDG H1 . 18897 2 19 . 1 1 2 2 NDG H2 H 1 3.953 0.003 . 1 . 272 . . 2 NDG H2 . 18897 2 20 . 1 1 2 2 NDG H3 H 1 3.841 0.004 . 1 . 276 . . 2 NDG H3 . 18897 2 21 . 1 1 2 2 NDG H4 H 1 3.610 0.001 . 1 . 278 . . 2 NDG H4 . 18897 2 22 . 1 1 2 2 NDG H5 H 1 3.907 0.002 . 1 . 280 . . 2 NDG H5 . 18897 2 23 . 1 1 2 2 NDG H6C1 H 1 3.842 0.001 . 1 . 282 . . 2 NDG H6C1 . 18897 2 24 . 1 1 2 2 NDG H6C2 H 1 3.842 0.001 . 1 . 283 . . 2 NDG H6C2 . 18897 2 25 . 1 1 2 2 NDG H8C1 H 1 2.042 . . 1 . 274 . . 2 NDG H8C1 . 18897 2 26 . 1 1 2 2 NDG H8C2 H 1 2.042 . . 1 . 274 . . 2 NDG H8C2 . 18897 2 27 . 1 1 2 2 NDG H8C3 H 1 2.042 . . 1 . 274 . . 2 NDG H8C3 . 18897 2 28 . 1 1 2 2 NDG HA H 1 8.101 . . 1 . 273 . . 2 NDG HA . 18897 2 29 . 1 1 2 2 NDG C1 C 13 99.152 . . 1 . 269 . . 2 NDG C1 . 18897 2 30 . 1 1 2 2 NDG C2 C 13 56.252 . . 1 . 271 . . 2 NDG C2 . 18897 2 31 . 1 1 2 2 NDG C3 C 13 72.537 . . 1 . 275 . . 2 NDG C3 . 18897 2 32 . 1 1 2 2 NDG C4 C 13 80.598 . . 1 . 277 . . 2 NDG C4 . 18897 2 33 . 1 1 2 2 NDG C5 C 13 62.515 . . 1 . 279 . . 2 NDG C5 . 18897 2 34 . 1 1 2 2 NDG C6 C 13 73.342 . . 1 . 281 . . 2 NDG C6 . 18897 2 35 . 1 1 3 3 GXL H1 H 1 5.030 0.001 . 1 . 285 . . 3 GXL H1 . 18897 2 36 . 1 1 3 3 GXL H2 H 1 3.833 0.001 . 1 . 287 . . 3 GXL H2 . 18897 2 37 . 1 1 3 3 GXL H3 H 1 3.972 0.001 . 1 . 289 . . 3 GXL H3 . 18897 2 38 . 1 1 3 3 GXL H4 H 1 3.813 . . 1 . 290 . . 3 GXL H4 . 18897 2 39 . 1 1 3 3 GXL H5 H 1 4.212 0.001 . 1 . 292 . . 3 GXL H5 . 18897 2 40 . 1 1 3 3 GXL H6C1 H 1 3.674 . . 1 . 294 . . 3 GXL H6C1 . 18897 2 41 . 1 1 3 3 GXL H6C2 H 1 3.674 . . 1 . 295 . . 3 GXL H6C2 . 18897 2 42 . 1 1 3 3 GXL C1 C 13 102.326 . . 1 . 284 . . 3 GXL C1 . 18897 2 43 . 1 1 3 3 GXL C2 C 13 70.924 . . 1 . 286 . . 3 GXL C2 . 18897 2 44 . 1 1 3 3 GXL C3 C 13 71.588 . . 1 . 288 . . 3 GXL C3 . 18897 2 45 . 1 1 3 3 GXL C5 C 13 73.234 . . 1 . 291 . . 3 GXL C5 . 18897 2 46 . 1 1 3 3 GXL C6 C 13 63.005 . . 1 . 293 . . 3 GXL C6 . 18897 2 47 . 1 1 4 4 GAL H1 H 1 4.603 0.001 . 1 . 299 . . 4 GAL H1 . 18897 2 48 . 1 1 4 4 GAL H2 H 1 3.724 0.003 . 1 . 301 . . 4 GAL H2 . 18897 2 49 . 1 1 4 4 GAL H3 H 1 3.789 0.002 . 1 . 297 . . 4 GAL H3 . 18897 2 50 . 1 1 4 4 GAL H4 H 1 3.818 . . 1 . 303 . . 4 GAL H4 . 18897 2 51 . 1 1 4 4 GAL H5 H 1 3.589 0.001 . 1 . 305 . . 4 GAL H5 . 18897 2 52 . 1 1 4 4 GAL H61 H 1 3.695 0.002 . 2 . 307 . . 4 GAL H61 . 18897 2 53 . 1 1 4 4 GAL H62 H 1 3.751 0.003 . 2 . 308 . . 4 GAL H62 . 18897 2 54 . 1 1 4 4 GAL C1 C 13 104.457 . . 1 . 298 . . 4 GAL C1 . 18897 2 55 . 1 1 4 4 GAL C2 C 13 77.573 . . 1 . 300 . . 4 GAL C2 . 18897 2 56 . 1 1 4 4 GAL C3 C 13 76.265 . . 1 . 296 . . 4 GAL C3 . 18897 2 57 . 1 1 4 4 GAL C4 C 13 71.700 . . 1 . 302 . . 4 GAL C4 . 18897 2 58 . 1 1 4 4 GAL C5 C 13 77.882 . . 1 . 304 . . 4 GAL C5 . 18897 2 59 . 1 1 4 4 GAL C6 C 13 63.675 0.013 . 1 . 306 . . 4 GAL C6 . 18897 2 60 . 1 1 5 5 GXL H1 H 1 5.340 0.001 . 1 . 310 . . 5 GXL H1 . 18897 2 61 . 1 1 5 5 GXL H2 H 1 3.789 0.003 . 1 . 312 . . 5 GXL H2 . 18897 2 62 . 1 1 5 5 GXL H3 H 1 3.676 0.002 . 1 . 314 . . 5 GXL H3 . 18897 2 63 . 1 1 5 5 GXL H4 H 1 3.859 0.002 . 1 . 316 . . 5 GXL H4 . 18897 2 64 . 1 1 5 5 GXL H5 H 1 4.240 0.001 . 1 . 318 . . 5 GXL H5 . 18897 2 65 . 1 1 5 5 GXL H6C1 H 1 3.771 0.004 . 2 . 320 . . 5 GXL H6C1 . 18897 2 66 . 1 1 5 5 GXL H6C2 H 1 3.681 0.001 . 2 . 321 . . 5 GXL H6C2 . 18897 2 67 . 1 1 5 5 GXL C1 C 13 101.240 . . 1 . 309 . . 5 GXL C1 . 18897 2 68 . 1 1 5 5 GXL C2 C 13 70.990 . . 1 . 311 . . 5 GXL C2 . 18897 2 69 . 1 1 5 5 GXL C3 C 13 71.840 . . 1 . 313 . . 5 GXL C3 . 18897 2 70 . 1 1 5 5 GXL C4 C 13 72.194 . . 1 . 315 . . 5 GXL C4 . 18897 2 71 . 1 1 5 5 GXL C5 C 13 72.918 . . 1 . 317 . . 5 GXL C5 . 18897 2 72 . 1 1 5 5 GXL C6 C 13 64.315 0.022 . 1 . 319 . . 5 GXL C6 . 18897 2 stop_ save_