data_21053 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21053 _Entry.Title ; Solution structure of fucosylated LacDiNAc (LDNF) ; _Entry.Type 'small molecule structure' _Entry.Version_type new _Entry.Submission_date 2014-01-24 _Entry.Accession_date 2014-01-31 _Entry.Last_release_date 2014-01-30 _Entry.Original_release_date 2014-01-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details GalNAc-beta1,4-[Fuc-alpha1,3-]-GlcNAc-beta-O-(CH2)8-COOH _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.ORCID _Entry_author.Entry_ID 1 Mario Schubert . . . . 21053 2 Frederic Allain . . . . 21053 3 Mirko Zierke . . . . 21053 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' . 21053 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID LDNF . 21053 carbohydrate . 21053 glycan . 21053 glycoepitope . 21053 oligosaccharide . 21053 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21053 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 21053 '1H chemical shifts' 54 21053 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 . . 2017-08-30 . original BMRB . 21053 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19748 'Solution structure of Lactodifucotetraose (LDFT) beta anomer' 21053 BMRB 21031 'Solution structure of Lewis a [Gal-beta1_3-(Fuc-alpha1_4-)GlcNAc-beta-Me]' 21053 BMRB 21032 'Solution structure of 1,3-Fucosylated chitobiose' 21053 BMRB 21033 'Solution structure of Lewis x (Gal-beta1,4-[Fuc-alpha1,3]-GlcNAc-beta) attached to a protein' 21053 BMRB 21034 'Solution structure of Lewisx (Gal-beta1,4-[Fuc-alpha1,3-]GlcNAc-beta-OMe)at 277 K' 21053 BMRB 21054 'Solution structure of the amphibian egg glycan Bv9 from Bombina variegata' 21053 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21053 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/chem.201701866 _Citation.PubMed_ID 28654715 _Citation.Full_citation . _Citation.Title ; A Secondary Structural Element in a Wide Range of Fucosylated Glycoepitopes. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume 23 _Citation.Journal_issue 48 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3765 _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 11598 _Citation.Page_last 11610 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Thomas Aeschbacher T. . . . 21053 1 2 Mirko Zierke M. . . . 21053 1 3 Martin Smiesko M. . . . 21053 1 4 Mayeul Collot M. . . . 21053 1 5 Jean-Maurice Mallet J. M. . . 21053 1 6 Beat Ernst B. . . . 21053 1 7 'Frederic H-T' Allain F. H. . . 21053 1 8 Mario Schubert M. . . . 21053 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21053 _Assembly.ID 1 _Assembly.Name 'LDNF (trisaccharide)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; covalent links betweeen MAG, A2G and FUC; GalNAc-beta1,4-[Fuc-alpha1,3-]-GlcNAc-beta-O-(CH2)8-COOH ; _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 LDNF 1 $SUGAR_(3-MER) A . yes native no no . . . 21053 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SUGAR_(3-MER) _Entity.Sf_category entity _Entity.Sf_framecode SUGAR_(3-MER) _Entity.Entry_ID 21053 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SUGAR_(3-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type other _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'please see figure' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _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 0 SP . 21053 1 2 1 MAG . 21053 1 3 2 A2G . 21053 1 4 3 FUC . 21053 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 . SP 1 1 21053 1 . MAG 2 2 21053 1 . A2G 3 3 21053 1 . FUC 4 4 21053 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 21053 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SUGAR_(3-MER) . 6183 organism . 'Schistosoma mansoni' . . . Eukaryota Metazoa Schistosoma mansoni . . . . . . . . . . . . . 21053 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 21053 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SUGAR_(3-MER) . 'chemical synthesis' . . . . . . . . . . . . . . . . 21053 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAG _Chem_comp.Entry_ID 21053 _Chem_comp.ID MAG _Chem_comp.Provenance PDB _Chem_comp.Name BETA-METHYL-N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code MAG _Chem_comp.PDB_code MAG _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 1NA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MAG _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/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 'C9 H17 N O6' _Chem_comp.Formula_weight 235.234 _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 1GSL _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(OC1OC)CO)O)O SMILES 'OpenEye OEToolkits' 1.5.0 21053 MAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21053 MAG CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O SMILES_CANONICAL CACTVS 3.341 21053 MAG CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O SMILES CACTVS 3.341 21053 MAG InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1 InChI InChI 1.03 21053 MAG O=C(NC1C(O)C(O)C(OC1OC)CO)C SMILES ACDLabs 10.04 21053 MAG ZEVOCXOZYFLVKN-JGKVKWKGSA-N InChIKey InChI 1.03 21053 MAG 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 N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy-oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 21053 MAG 'methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside' 'SYSTEMATIC NAME' ACDLabs 10.04 21053 MAG 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 . . . . 31.488 . 12.505 . 35.175 . 0.887 -0.306 0.119 1 . 21053 MAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 32.511 . 13.557 . 34.750 . -0.431 0.126 0.764 2 . 21053 MAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 31.924 . 14.406 . 33.611 . -1.593 -0.303 -0.138 3 . 21053 MAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 31.598 . 13.464 . 32.438 . -1.346 0.245 -1.548 4 . 21053 MAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 30.636 . 12.351 . 32.926 . 0.042 -0.195 -2.018 5 . 21053 MAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 30.368 . 11.296 . 31.862 . 0.284 0.320 -3.438 6 . 21053 MAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 34.153 . 14.454 . 36.302 . -0.098 0.107 3.178 7 . 21053 MAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 35.212 . 13.639 . 35.567 . -0.239 -0.548 4.527 8 . 21053 MAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 32.886 . 14.385 . 35.883 . -0.568 -0.510 2.076 9 . 21053 MAG O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 31.879 . 11.638 . 36.189 . 1.975 0.060 0.970 10 . 21053 MAG O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 32.892 . 15.393 . 33.182 . -2.820 0.222 0.371 11 . 21053 MAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 30.991 . 14.221 . 31.357 . -2.337 -0.263 -2.442 12 . 21053 MAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 31.194 . 11.646 . 34.064 . 1.038 0.333 -1.145 13 . 21053 MAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 31.569 . 10.630 . 31.490 . 1.576 -0.096 -3.882 14 . 21053 MAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 34.475 . 15.167 . 37.253 . 0.437 1.191 3.083 15 . 21053 MAG CM CM CM CM . C . . N 0 . . . 1 no no . . . . 32.981 . 10.748 . 35.898 . 3.172 -0.371 0.320 16 . 21053 MAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 30.632 . 13.116 . 35.545 . 0.884 -1.387 -0.019 17 . 21053 MAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 33.434 . 13.052 . 34.380 . -0.442 1.210 0.882 18 . 21053 MAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 31.005 . 14.934 . 33.958 . -1.647 -1.391 -0.173 19 . 21053 MAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 32.535 . 12.993 . 32.060 . -1.395 1.334 -1.530 20 . 21053 MAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 29.688 . 12.877 . 33.187 . 0.097 -1.284 -2.014 21 . 21053 MAG H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 29.581 . 10.575 . 32.186 . -0.477 -0.083 -4.106 22 . 21053 MAG H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 29.846 . 11.728 . 30.976 . 0.231 1.408 -3.443 23 . 21053 MAG H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 36.269 . 13.696 . 35.916 . 0.195 0.095 5.291 24 . 21053 MAG H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 34.895 . 12.570 . 35.547 . -1.295 -0.708 4.745 25 . 21053 MAG H83 H83 H83 3H8 . H . . N 0 . . . 1 no no . . . . 35.175 . 13.894 . 34.482 . 0.279 -1.506 4.521 26 . 21053 MAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 32.222 . 14.949 . 36.413 . -0.996 -1.377 2.151 27 . 21053 MAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 32.529 . 15.917 . 32.478 . -3.519 -0.062 -0.233 28 . 21053 MAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 30.789 . 13.639 . 30.633 . -2.140 0.100 -3.315 29 . 21053 MAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 31.401 . 9.971 . 30.825 . 1.688 0.248 -4.779 30 . 21053 MAG HM1 HM1 HM1 1HM . H . . N 0 . . . 1 no no . . . . 33.294 . 10.052 . 36.711 . 4.033 -0.111 0.935 31 . 21053 MAG HM2 HM2 HM2 2HM . H . . N 0 . . . 1 no no . . . . 32.755 . 10.164 . 34.974 . 3.139 -1.451 0.178 32 . 21053 MAG HM3 HM3 HM3 3HM . H . . N 0 . . . 1 no no . . . . 33.860 . 11.342 . 35.555 . 3.256 0.120 -0.649 33 . 21053 MAG 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 . 21053 MAG 2 . SING C1 O1 no N 2 . 21053 MAG 3 . SING C1 O5 no N 3 . 21053 MAG 4 . SING C1 H1 no N 4 . 21053 MAG 5 . SING C2 C3 no N 5 . 21053 MAG 6 . SING C2 N2 no N 6 . 21053 MAG 7 . SING C2 H2 no N 7 . 21053 MAG 8 . SING C3 C4 no N 8 . 21053 MAG 9 . SING C3 O3 no N 9 . 21053 MAG 10 . SING C3 H3 no N 10 . 21053 MAG 11 . SING C4 C5 no N 11 . 21053 MAG 12 . SING C4 O4 no N 12 . 21053 MAG 13 . SING C4 H4 no N 13 . 21053 MAG 14 . SING C5 C6 no N 14 . 21053 MAG 15 . SING C5 O5 no N 15 . 21053 MAG 16 . SING C5 H5 no N 16 . 21053 MAG 17 . SING C6 O6 no N 17 . 21053 MAG 18 . SING C6 H61 no N 18 . 21053 MAG 19 . SING C6 H62 no N 19 . 21053 MAG 20 . SING C7 C8 no N 20 . 21053 MAG 21 . SING C7 N2 no N 21 . 21053 MAG 22 . DOUB C7 O7 no N 22 . 21053 MAG 23 . SING C8 H81 no N 23 . 21053 MAG 24 . SING C8 H82 no N 24 . 21053 MAG 25 . SING C8 H83 no N 25 . 21053 MAG 26 . SING N2 HN2 no N 26 . 21053 MAG 27 . SING O1 CM no N 27 . 21053 MAG 28 . SING O3 HO3 no N 28 . 21053 MAG 29 . SING O4 HO4 no N 29 . 21053 MAG 30 . SING O6 HO6 no N 30 . 21053 MAG 31 . SING CM HM1 no N 31 . 21053 MAG 32 . SING CM HM2 no N 32 . 21053 MAG 33 . SING CM HM3 no N 33 . 21053 MAG stop_ save_ save_chem_comp_A2G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A2G _Chem_comp.Entry_ID 21053 _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 21053 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 21053 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 21053 A2G CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 21053 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 21053 A2G O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 21053 A2G OVRNDRQMDRJTHS-CBQIKETKSA-N InChIKey InChI 1.03 21053 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 21053 A2G N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 21053 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 . 21053 A2G C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . -5.734 . 10.437 . 77.081 . 0.092 -1.175 -0.005 2 . 21053 A2G O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -7.066 . 10.103 . 76.864 . 0.084 -1.632 1.349 3 . 21053 A2G C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -4.970 . 9.427 . 77.919 . 0.798 0.181 -0.082 4 . 21053 A2G N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -5.227 . 8.059 . 77.552 . 2.158 0.055 0.449 5 . 21053 A2G C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -5.269 . 9.590 . 79.411 . 0.016 1.203 0.749 6 . 21053 A2G O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -4.423 . 8.760 . 80.199 . 0.627 2.489 0.624 7 . 21053 A2G C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . -5.097 . 10.998 . 79.898 . -1.425 1.268 0.234 8 . 21053 A2G O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -3.702 . 11.231 . 80.050 . -1.428 1.730 -1.118 9 . 21053 A2G C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -5.779 . 12.014 . 78.997 . -2.045 -0.130 0.298 10 . 21053 A2G C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -5.250 . 13.419 . 79.214 . -3.465 -0.085 -0.271 11 . 21053 A2G O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -6.015 . 14.280 . 80.023 . -4.085 -1.362 -0.105 12 . 21053 A2G C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -4.545 . 7.133 . 76.933 . 3.158 -0.365 -0.351 13 . 21053 A2G O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -3.358 . 7.160 . 76.598 . 2.932 -0.639 -1.511 14 . 21053 A2G C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -5.417 . 5.932 . 76.619 . 4.556 -0.494 0.195 15 . 21053 A2G H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -5.259 . 10.414 . 76.089 . 0.620 -1.896 -0.629 16 . 21053 A2G HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . -7.119 . 9.224 . 76.508 . -0.350 -2.488 1.472 17 . 21053 A2G H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -3.911 . 9.643 . 77.716 . 0.841 0.511 -1.120 18 . 21053 A2G HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . -6.134 . 7.747 . 77.835 . 2.338 0.275 1.377 19 . 21053 A2G H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.324 . 9.299 . 79.524 . 0.016 0.898 1.796 20 . 21053 A2G HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -4.629 . 8.880 . 81.119 . 0.183 3.186 1.125 21 . 21053 A2G H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -5.597 . 11.126 . 80.870 . -2.003 1.953 0.854 22 . 21053 A2G HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -3.560 . 12.118 . 80.359 . -2.310 1.796 -1.510 23 . 21053 A2G H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -6.840 . 11.931 . 79.275 . -2.079 -0.465 1.335 24 . 21053 A2G H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -4.265 . 13.320 . 79.694 . -4.044 0.671 0.258 25 . 21053 A2G H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -4.822 . 5.176 . 76.086 . 4.564 -0.206 1.247 26 . 21053 A2G H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -5.801 . 5.503 . 77.556 . 4.890 -1.527 0.099 27 . 21053 A2G H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . -6.261 . 6.247 . 75.987 . 5.227 0.158 -0.365 28 . 21053 A2G H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -5.178 . 13.891 . 78.223 . -3.424 0.164 -1.331 29 . 21053 A2G H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -5.584 . 15.125 . 80.083 . -4.989 -1.407 -0.444 30 . 21053 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 . 21053 A2G 2 . SING C1 O no N 2 . 21053 A2G 3 . SING C1 C2 no N 3 . 21053 A2G 4 . SING C1 H1 no N 4 . 21053 A2G 5 . SING O1 C1 no N 5 . 21053 A2G 6 . SING O1 HO1 no N 6 . 21053 A2G 7 . SING C2 C3 no N 7 . 21053 A2G 8 . SING C2 H2 no N 8 . 21053 A2G 9 . SING N2 C2 no N 9 . 21053 A2G 10 . SING N2 HN2 no N 10 . 21053 A2G 11 . SING C3 C4 no N 11 . 21053 A2G 12 . SING C3 O3 no N 12 . 21053 A2G 13 . SING C3 H3 no N 13 . 21053 A2G 14 . SING O3 HO3 no N 14 . 21053 A2G 15 . SING C4 O4 no N 15 . 21053 A2G 16 . SING C4 H4 no N 16 . 21053 A2G 17 . SING O4 HO4 no N 17 . 21053 A2G 18 . SING C5 C4 no N 18 . 21053 A2G 19 . SING C5 C6 no N 19 . 21053 A2G 20 . SING C5 H5 no N 20 . 21053 A2G 21 . SING C6 O6 no N 21 . 21053 A2G 22 . SING C6 H6 no N 22 . 21053 A2G 23 . SING C7 N2 no N 23 . 21053 A2G 24 . DOUB O7 C7 no N 24 . 21053 A2G 25 . SING C8 C7 no N 25 . 21053 A2G 26 . SING C8 H8 no N 26 . 21053 A2G 27 . SING C8 H8A no N 27 . 21053 A2G 28 . SING C8 H8B no N 28 . 21053 A2G 29 . SING C6 H14 no N 29 . 21053 A2G 30 . SING O6 H15 no N 30 . 21053 A2G stop_ save_ save_chem_comp_FUC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FUC _Chem_comp.Entry_ID 21053 _Chem_comp.ID FUC _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-L-FUCOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code FUC _Chem_comp.PDB_code FUC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FUC _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O5' _Chem_comp.Formula_weight 164.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AX0 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1C(C(C(C(O1)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 21053 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 21053 FUC C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21053 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 21053 FUC InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 InChI InChI 1.03 21053 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 21053 FUC SHZGCJCMOBCMKK-SXUWKVJYSA-N InChIKey InChI 1.03 21053 FUC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 21053 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 21053 FUC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . -7.415 . -4.708 . 4.071 . 1.410 0.468 -0.410 1 . 21053 FUC C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 2 . 21053 FUC C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 3 . 21053 FUC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 4 . 21053 FUC C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 5 . 21053 FUC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 6 . 21053 FUC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 7 . 21053 FUC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 8 . 21053 FUC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 9 . 21053 FUC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 10 . 21053 FUC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 11 . 21053 FUC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 12 . 21053 FUC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 13 . 21053 FUC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 14 . 21053 FUC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 15 . 21053 FUC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 16 . 21053 FUC H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 17 . 21053 FUC H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 18 . 21053 FUC H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 19 . 21053 FUC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 20 . 21053 FUC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 21 . 21053 FUC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 22 . 21053 FUC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 23 . 21053 FUC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 21053 FUC 2 . SING C1 O1 no N 2 . 21053 FUC 3 . SING C1 O5 no N 3 . 21053 FUC 4 . SING C1 H1 no N 4 . 21053 FUC 5 . SING C2 C3 no N 5 . 21053 FUC 6 . SING C2 O2 no N 6 . 21053 FUC 7 . SING C2 H2 no N 7 . 21053 FUC 8 . SING C3 C4 no N 8 . 21053 FUC 9 . SING C3 O3 no N 9 . 21053 FUC 10 . SING C3 H3 no N 10 . 21053 FUC 11 . SING C4 C5 no N 11 . 21053 FUC 12 . SING C4 O4 no N 12 . 21053 FUC 13 . SING C4 H4 no N 13 . 21053 FUC 14 . SING C5 C6 no N 14 . 21053 FUC 15 . SING C5 O5 no N 15 . 21053 FUC 16 . SING C5 H5 no N 16 . 21053 FUC 17 . SING C6 H61 no N 17 . 21053 FUC 18 . SING C6 H62 no N 18 . 21053 FUC 19 . SING C6 H63 no N 19 . 21053 FUC 20 . SING O1 HO1 no N 20 . 21053 FUC 21 . SING O2 HO2 no N 21 . 21053 FUC 22 . SING O3 HO3 no N 22 . 21053 FUC 23 . SING O4 HO4 no N 23 . 21053 FUC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21053 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SUGAR (3-MER)' 'natural abundance' . . 1 $SUGAR_(3-MER) . . 2.2 . . mM . . . . 21053 1 2 D2O 'natural abundance' . . . . . solvent 100 . . % . . . . 21053 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 21053 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'SUGAR (3-MER)' 'natural abundance' . . 1 $SUGAR_(3-MER) . . 2.2 . . mM . . . . 21053 2 2 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 21053 2 3 D2O 'natural abundance' . . . . . solvent 5 . . % . . . . 21053 2 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 21053 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 21053 1 temperature 275 . K 21053 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21053 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 21053 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 21053 1 processing 21053 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 21053 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 21053 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 21053 2 'data analysis' 21053 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 21053 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 21053 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21053 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 21053 _Software.ID 4 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 21053 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 21053 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 21053 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 21053 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 . . . 21053 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 21053 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 21053 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 21053 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 21053 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 21053 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 21053 1 stop_ 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 21053 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 21053 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 21053 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 21053 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21053 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21053 1 3 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 21053 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21053 1 5 '2D 1H-1H NOESY' 2 $sample_2 isotropic 21053 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SP H21 H 1 2.158 0.005 . 1 . . . . 0 SP H21 . 21053 1 2 . 1 1 1 1 SP H22 H 1 2.158 0.005 . 1 . . . . 0 SP H22 . 21053 1 3 . 1 1 1 1 SP H31 H 1 1.533 0.005 . 1 . . . . 0 SP H31 . 21053 1 4 . 1 1 1 1 SP H32 H 1 1.533 0.005 . 1 . . . . 0 SP H32 . 21053 1 5 . 1 1 1 1 SP H41 H 1 1.275 0.009 . 4 . . . . 0 SP H41 . 21053 1 6 . 1 1 1 1 SP H42 H 1 1.275 0.009 . 4 . . . . 0 SP H42 . 21053 1 7 . 1 1 1 1 SP H51 H 1 1.285 0.005 . 4 . . . . 0 SP H51 . 21053 1 8 . 1 1 1 1 SP H52 H 1 1.285 0.005 . 4 . . . . 0 SP H52 . 21053 1 9 . 1 1 1 1 SP H61 H 1 1.286 0.005 . 4 . . . . 0 SP H61 . 21053 1 10 . 1 1 1 1 SP H62 H 1 1.286 0.005 . 4 . . . . 0 SP H62 . 21053 1 11 . 1 1 1 1 SP H71 H 1 1.286 0.005 . 1 . . . . 0 SP H71 . 21053 1 12 . 1 1 1 1 SP H72 H 1 1.286 0.005 . 1 . . . . 0 SP H72 . 21053 1 13 . 1 1 1 1 SP H81 H 1 1.523 0.005 . 1 . . . . 0 SP H81 . 21053 1 14 . 1 1 1 1 SP H82 H 1 1.523 0.005 . 1 . . . . 0 SP H82 . 21053 1 15 . 1 1 1 1 SP H91 H 1 3.882 0.005 . 2 . . . . 0 SP H91 . 21053 1 16 . 1 1 1 1 SP H92 H 1 3.556 0.005 . 2 . . . . 0 SP H92 . 21053 1 17 . 1 1 1 1 SP C2 C 13 40.287 0.050 . 1 . . . . 0 SP C2 . 21053 1 18 . 1 1 1 1 SP C3 C 13 28.611 0.050 . 1 . . . . 0 SP C3 . 21053 1 19 . 1 1 1 1 SP C4 C 13 31.424 0.050 . 4 . . . . 0 SP C4 . 21053 1 20 . 1 1 1 1 SP C5 C 13 31.350 0.050 . 4 . . . . 0 SP C5 . 21053 1 21 . 1 1 1 1 SP C6 C 13 30.921 0.050 . 4 . . . . 0 SP C6 . 21053 1 22 . 1 1 1 1 SP C7 C 13 27.758 0.050 . 1 . . . . 0 SP C7 . 21053 1 23 . 1 1 1 1 SP C8 C 13 31.221 0.050 . 1 . . . . 0 SP C8 . 21053 1 24 . 1 1 1 1 SP C9 C 13 73.367 0.050 . 1 . . . . 0 SP C9 . 21053 1 25 . 1 1 2 2 MAG H1 H 1 4.465 0.005 . 1 . . . . 1 MAG H1 . 21053 1 26 . 1 1 2 2 MAG H2 H 1 3.890 0.005 . 1 . . . . 1 MAG H2 . 21053 1 27 . 1 1 2 2 MAG H3 H 1 3.797 0.005 . 1 . . . . 1 MAG H3 . 21053 1 28 . 1 1 2 2 MAG H4 H 1 3.877 0.005 . 1 . . . . 1 MAG H4 . 21053 1 29 . 1 1 2 2 MAG H5 H 1 3.492 0.005 . 1 . . . . 1 MAG H5 . 21053 1 30 . 1 1 2 2 MAG H61 H 1 3.914 0.005 . 2 . . . . 1 MAG H61 . 21053 1 31 . 1 1 2 2 MAG H62 H 1 3.728 0.005 . 2 . . . . 1 MAG H62 . 21053 1 32 . 1 1 2 2 MAG H81 H 1 2.012 0.005 . 1 . . . . 1 MAG H81 . 21053 1 33 . 1 1 2 2 MAG H82 H 1 2.012 0.005 . 1 . . . . 1 MAG H82 . 21053 1 34 . 1 1 2 2 MAG H83 H 1 2.012 0.005 . 1 . . . . 1 MAG H83 . 21053 1 35 . 1 1 2 2 MAG HN2 H 1 8.555 0.005 . 1 . . . . 1 MAG HN2 . 21053 1 36 . 1 1 2 2 MAG C1 C 13 103.622 0.050 . 1 . . . . 1 MAG C1 . 21053 1 37 . 1 1 2 2 MAG C2 C 13 58.384 0.050 . 1 . . . . 1 MAG C2 . 21053 1 38 . 1 1 2 2 MAG C3 C 13 77.340 0.050 . 1 . . . . 1 MAG C3 . 21053 1 39 . 1 1 2 2 MAG C4 C 13 75.930 0.050 . 1 . . . . 1 MAG C4 . 21053 1 40 . 1 1 2 2 MAG C5 C 13 77.923 0.050 . 1 . . . . 1 MAG C5 . 21053 1 41 . 1 1 2 2 MAG C6 C 13 62.558 0.050 . 1 . . . . 1 MAG C6 . 21053 1 42 . 1 1 2 2 MAG C7 C 13 176.879 0.050 . 1 . . . . 1 MAG C7 . 21053 1 43 . 1 1 2 2 MAG C8 C 13 24.885 0.050 . 1 . . . . 1 MAG C8 . 21053 1 44 . 1 1 3 3 A2G H1 H 1 4.447 0.005 . 1 . . . . 2 A2G H1 . 21053 1 45 . 1 1 3 3 A2G H2 H 1 3.985 0.005 . 1 . . . . 2 A2G H2 . 21053 1 46 . 1 1 3 3 A2G H3 H 1 3.698 0.005 . 1 . . . . 2 A2G H3 . 21053 1 47 . 1 1 3 3 A2G H4 H 1 3.889 0.005 . 1 . . . . 2 A2G H4 . 21053 1 48 . 1 1 3 3 A2G H5 H 1 3.564 0.005 . 1 . . . . 2 A2G H5 . 21053 1 49 . 1 1 3 3 A2G H61 H 1 3.756 0.005 . 2 . . . . 2 A2G H61 . 21053 1 50 . 1 1 3 3 A2G H62 H 1 3.711 0.005 . 2 . . . . 2 A2G H62 . 21053 1 51 . 1 1 3 3 A2G H81 H 1 2.034 0.005 . 1 . . . . 2 A2G H81 . 21053 1 52 . 1 1 3 3 A2G H82 H 1 2.034 0.005 . 1 . . . . 2 A2G H82 . 21053 1 53 . 1 1 3 3 A2G H83 H 1 2.034 0.005 . 1 . . . . 2 A2G H83 . 21053 1 54 . 1 1 3 3 A2G HN2 H 1 8.460 0.005 . 1 . . . . 2 A2G HN2 . 21053 1 55 . 1 1 3 3 A2G C1 C 13 103.432 0.050 . 1 . . . . 2 A2G C1 . 21053 1 56 . 1 1 3 3 A2G C2 C 13 54.930 0.050 . 1 . . . . 2 A2G C2 . 21053 1 57 . 1 1 3 3 A2G C3 C 13 73.389 0.050 . 1 . . . . 2 A2G C3 . 21053 1 58 . 1 1 3 3 A2G C4 C 13 70.016 0.050 . 1 . . . . 2 A2G C4 . 21053 1 59 . 1 1 3 3 A2G C5 C 13 77.561 0.050 . 1 . . . . 2 A2G C5 . 21053 1 60 . 1 1 3 3 A2G C6 C 13 64.245 0.050 . 1 . . . . 2 A2G C6 . 21053 1 61 . 1 1 3 3 A2G C7 C 13 177.608 0.050 . 1 . . . . 2 A2G C7 . 21053 1 62 . 1 1 3 3 A2G C8 C 13 24.818 0.050 . 1 . . . . 2 A2G C8 . 21053 1 63 . 1 1 4 4 FUC H1 H 1 5.112 0.005 . 1 . . . . 3 FUC H1 . 21053 1 64 . 1 1 4 4 FUC H2 H 1 3.673 0.005 . 1 . . . . 3 FUC H2 . 21053 1 65 . 1 1 4 4 FUC H3 H 1 3.939 0.005 . 1 . . . . 3 FUC H3 . 21053 1 66 . 1 1 4 4 FUC H4 H 1 3.823 0.005 . 1 . . . . 3 FUC H4 . 21053 1 67 . 1 1 4 4 FUC H5 H 1 4.887 0.005 . 1 . . . . 3 FUC H5 . 21053 1 68 . 1 1 4 4 FUC H61 H 1 1.259 0.005 . 1 . . . . 3 FUC H61 . 21053 1 69 . 1 1 4 4 FUC H62 H 1 1.259 0.005 . 1 . . . . 3 FUC H62 . 21053 1 70 . 1 1 4 4 FUC H63 H 1 1.259 0.005 . 1 . . . . 3 FUC H63 . 21053 1 71 . 1 1 4 4 FUC C1 C 13 101.288 0.050 . 1 . . . . 3 FUC C1 . 21053 1 72 . 1 1 4 4 FUC C2 C 13 70.281 0.050 . 1 . . . . 3 FUC C2 . 21053 1 73 . 1 1 4 4 FUC C3 C 13 71.766 0.050 . 1 . . . . 3 FUC C3 . 21053 1 74 . 1 1 4 4 FUC C4 C 13 74.633 0.050 . 1 . . . . 3 FUC C4 . 21053 1 75 . 1 1 4 4 FUC C5 C 13 69.647 0.050 . 1 . . . . 3 FUC C5 . 21053 1 76 . 1 1 4 4 FUC C6 C 13 18.048 0.050 . 1 . . . . 3 FUC C6 . 21053 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 5 21053 1 1 6 21053 1 1 7 21053 1 1 8 21053 1 1 9 21053 1 1 10 21053 1 2 19 21053 1 2 20 21053 1 2 21 21053 1 stop_ save_