data_21032 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21032 _Entry.Title ; Solution structure of 1,3-Fucosylated chitobiose ; _Entry.Type 'small molecule structure' _Entry.Version_type new _Entry.Submission_date 2013-01-21 _Entry.Accession_date 2013-01-24 _Entry.Last_release_date 2013-01-24 _Entry.Original_release_date 2013-01-24 _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 ; GlcNAc-beta1,4-[Fuc-alpha1,3-]GlcNAc-beta-spacer; it is a trisaccharide with a O(CH2)5COOH spacer ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mario Schubert . . . . 21032 2 Frederic Allain . . . . 21032 3 Thomas Aeschbacher . . . . 21032 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' . 21032 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 1,3-fucosylation . 21032 'N-glycan core' . 21032 carbohydrate . 21032 glycoepitope . 21032 oligosaccharide . 21032 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 21032 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 21032 '1H chemical shifts' 78 21032 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 . 21032 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' 21032 BMRB 21031 'Solution structure of Lewis a [Gal-beta1_3-(Fuc-alpha1_4-)GlcNAc-beta-Me]' 21032 BMRB 21033 'Solution structure of Lewis x (Gal-beta1,4-[Fuc-alpha1,3]-GlcNAc-beta) attached to a protein' 21032 BMRB 21034 'Solution structure of Lewisx (Gal-beta1,4-[Fuc-alpha1,3-]GlcNAc-beta-OMe)at 277 K' 21032 BMRB 21053 'Solution structure of fucosylated LacDiNAc (LDNF)' 21032 BMRB 21054 'Solution structure of the amphibian egg glycan Bv9 from Bombina variegata' 21032 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21032 _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. . . . 21032 1 2 Mirko Zierke M. . . . 21032 1 3 Martin Smiesko M. . . . 21032 1 4 Mayeul Collot M. . . . 21032 1 5 Jean-Maurice Mallet J. M. . . 21032 1 6 Beat Ernst B. . . . 21032 1 7 'Frederic H-T' Allain F. H. . . 21032 1 8 Mario Schubert M. . . . 21032 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21032 _Assembly.ID 1 _Assembly.Name 'SUGAR (3-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SUGAR (3-MER)' 1 $SUGAR_(3-MER) A . yes native no no . . . 21032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SUGAR_(3-MER) _Entity.Sf_category entity _Entity.Sf_framecode SUGAR_(3-MER) _Entity.Entry_ID 21032 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SUGAR_(3-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Residue 1: spacer (O-(CH2)5COOH) Residue 2: GlcNAc Residue 3: GlcNAc Residue 4: Fuc ; _Entity.Polymer_author_seq_details ; The trisaccharide contains twice NAG, the terminal NAG (residue 3) is linked to O4 of the proximal NAG. The Proximal NAG (residue 2) is linked via O3 to FUC (residue 4) and via C1 to O6 of 6HH (residue 1). ; _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 684.69 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The trisaccharide was chemically synthesized.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'core 1,3-fucosylation of N-glycans in invertebrates and plants' 21032 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 6HH . 21032 1 2 2 NAG . 21032 1 3 3 NAG . 21032 1 4 4 FUC . 21032 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 . 6HH 1 1 21032 1 . NAG 2 2 21032 1 . NAG 3 3 21032 1 . FUC 4 4 21032 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 21032 _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) . 6239 organism . 'Caenorhabditis elegans' nematode . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . . . 21032 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 21032 _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) . 'chemically synthesized' . . . . . . . . . . . . . . . . 21032 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 21032 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-27 _Chem_comp.Modified_date 2012-11-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 21032 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 21032 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 21032 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 21032 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 21032 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 21032 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 21032 NAG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 21032 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 21032 NAG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 21032 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 21032 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 21032 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 21032 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 21032 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 21032 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 21032 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 21032 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 21032 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 21032 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 21032 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 21032 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 21032 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 21032 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 21032 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 21032 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 21032 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 21032 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 21032 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 21032 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 21032 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 21032 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 21032 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 21032 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 21032 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 21032 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 21032 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 21032 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 21032 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 21032 NAG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 21032 NAG 2 . SING C1 O1 no N 2 . 21032 NAG 3 . SING C1 O5 no N 3 . 21032 NAG 4 . SING C1 H1 no N 4 . 21032 NAG 5 . SING C2 C3 no N 5 . 21032 NAG 6 . SING C2 N2 no N 6 . 21032 NAG 7 . SING C2 H2 no N 7 . 21032 NAG 8 . SING C3 C4 no N 8 . 21032 NAG 9 . SING C3 O3 no N 9 . 21032 NAG 10 . SING C3 H3 no N 10 . 21032 NAG 11 . SING C4 C5 no N 11 . 21032 NAG 12 . SING C4 O4 no N 12 . 21032 NAG 13 . SING C4 H4 no N 13 . 21032 NAG 14 . SING C5 C6 no N 14 . 21032 NAG 15 . SING C5 O5 no N 15 . 21032 NAG 16 . SING C5 H5 no N 16 . 21032 NAG 17 . SING C6 O6 no N 17 . 21032 NAG 18 . SING C6 H61 no N 18 . 21032 NAG 19 . SING C6 H62 no N 19 . 21032 NAG 20 . SING C7 C8 no N 20 . 21032 NAG 21 . SING C7 N2 no N 21 . 21032 NAG 22 . DOUB C7 O7 no N 22 . 21032 NAG 23 . SING C8 H81 no N 23 . 21032 NAG 24 . SING C8 H82 no N 24 . 21032 NAG 25 . SING C8 H83 no N 25 . 21032 NAG 26 . SING N2 HN2 no N 26 . 21032 NAG 27 . SING O1 HO1 no N 27 . 21032 NAG 28 . SING O3 HO3 no N 28 . 21032 NAG 29 . SING O4 HO4 no N 29 . 21032 NAG 30 . SING O6 HO6 no N 30 . 21032 NAG stop_ save_ save_chem_comp_FUC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FUC _Chem_comp.Entry_ID 21032 _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 21032 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 21032 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 21032 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 21032 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 21032 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 21032 FUC SHZGCJCMOBCMKK-SXUWKVJYSA-N InChIKey InChI 1.03 21032 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 21032 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 21032 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 . 21032 FUC C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 2 . 21032 FUC C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 3 . 21032 FUC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 4 . 21032 FUC C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 5 . 21032 FUC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 6 . 21032 FUC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 7 . 21032 FUC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 8 . 21032 FUC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 9 . 21032 FUC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 10 . 21032 FUC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 11 . 21032 FUC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 12 . 21032 FUC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 13 . 21032 FUC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 14 . 21032 FUC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 15 . 21032 FUC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 16 . 21032 FUC H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 17 . 21032 FUC H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 18 . 21032 FUC H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 19 . 21032 FUC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 20 . 21032 FUC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 21 . 21032 FUC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 22 . 21032 FUC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 23 . 21032 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 . 21032 FUC 2 . SING C1 O1 no N 2 . 21032 FUC 3 . SING C1 O5 no N 3 . 21032 FUC 4 . SING C1 H1 no N 4 . 21032 FUC 5 . SING C2 C3 no N 5 . 21032 FUC 6 . SING C2 O2 no N 6 . 21032 FUC 7 . SING C2 H2 no N 7 . 21032 FUC 8 . SING C3 C4 no N 8 . 21032 FUC 9 . SING C3 O3 no N 9 . 21032 FUC 10 . SING C3 H3 no N 10 . 21032 FUC 11 . SING C4 C5 no N 11 . 21032 FUC 12 . SING C4 O4 no N 12 . 21032 FUC 13 . SING C4 H4 no N 13 . 21032 FUC 14 . SING C5 C6 no N 14 . 21032 FUC 15 . SING C5 O5 no N 15 . 21032 FUC 16 . SING C5 H5 no N 16 . 21032 FUC 17 . SING C6 H61 no N 17 . 21032 FUC 18 . SING C6 H62 no N 18 . 21032 FUC 19 . SING C6 H63 no N 19 . 21032 FUC 20 . SING O1 HO1 no N 20 . 21032 FUC 21 . SING O2 HO2 no N 21 . 21032 FUC 22 . SING O3 HO3 no N 22 . 21032 FUC 23 . SING O4 HO4 no N 23 . 21032 FUC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21032 _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) . polysaccharide(D) 2.8 . . mM . . . . 21032 1 2 D2O . . . . . . solvent 100 . . % . . . . 21032 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 21032 _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) . polysaccharide(D) 2.8 . . mM . . . . 21032 2 2 H2O . . . . . . solvent 95 . . % . . . . 21032 2 3 D2O . . . . . . solvent 5 . . % . . . . 21032 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 21032 _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 21032 1 temperature 277 . K 21032 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 21032 _Sample_condition_list.ID 2 _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 21032 2 temperature 310 . K 21032 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21032 _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' . . 21032 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 21032 1 processing 21032 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 21032 _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 . . 21032 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 21032 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 21032 _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' . . 21032 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21032 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 21032 _Software.ID 4 _Software.Name AMBER _Software.Version 9 _Software.Details 'Glycam_06 force field' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 21032 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 21032 4 'structure solution' 21032 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 21032 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 21032 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 21032 _NMR_spectrometer.ID 3 _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 21032 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 21032 1 2 spectrometer_2 Bruker Avance . 600 . . . 21032 1 3 spectrometer_3 Bruker Avance . 900 . . . 21032 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 21032 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 21032 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 21032 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 21032 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21032 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21032 1 6 '2D 1H-13C HSQC long range' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21032 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 21032 _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 . . . . . 21032 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 21032 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 21032 _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-1H NOESY' 1 $sample_1 isotropic 21032 1 2 '2D 1H-1H NOESY' 2 $sample_2 isotropic 21032 1 3 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21032 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 6HH H21 H 1 2.316 0.005 . 1 . . . . 1 6HH H21 . 21032 1 2 . 1 1 1 1 6HH H22 H 1 2.316 0.005 . 1 . . . . 1 6HH H22 . 21032 1 3 . 1 1 1 1 6HH H31 H 1 1.583 0.005 . 1 . . . . 1 6HH H31 . 21032 1 4 . 1 1 1 1 6HH H32 H 1 1.583 0.005 . 1 . . . . 1 6HH H32 . 21032 1 5 . 1 1 1 1 6HH H41 H 1 1.316 0.005 . 1 . . . . 1 6HH H41 . 21032 1 6 . 1 1 1 1 6HH H42 H 1 1.316 0.005 . 1 . . . . 1 6HH H42 . 21032 1 7 . 1 1 1 1 6HH H51 H 1 1.551 0.005 . 1 . . . . 1 6HH H51 . 21032 1 8 . 1 1 1 1 6HH H52 H 1 1.551 0.005 . 1 . . . . 1 6HH H52 . 21032 1 9 . 1 1 1 1 6HH H61 H 1 3.894 0.005 . 2 . . . . 1 6HH H61 . 21032 1 10 . 1 1 1 1 6HH H62 H 1 3.554 0.005 . 2 . . . . 1 6HH H62 . 21032 1 11 . 1 1 1 1 6HH C2 C 13 37.640 0.050 . 1 . . . . 1 6HH C2 . 21032 1 12 . 1 1 1 1 6HH C3 C 13 27.094 0.050 . 1 . . . . 1 6HH C3 . 21032 1 13 . 1 1 1 1 6HH C4 C 13 27.446 0.050 . 1 . . . . 1 6HH C4 . 21032 1 14 . 1 1 1 1 6HH C5 C 13 30.982 0.050 . 1 . . . . 1 6HH C5 . 21032 1 15 . 1 1 1 1 6HH C6 C 13 73.089 0.050 . 1 . . . . 1 6HH C6 . 21032 1 16 . 1 1 2 2 NAG H1 H 1 4.464 0.005 . 1 . . . . 2 NAG H1 . 21032 1 17 . 1 1 2 2 NAG H2 H 1 3.890 0.005 . 1 . . . . 2 NAG H2 . 21032 1 18 . 1 1 2 2 NAG H3 H 1 3.809 0.005 . 1 . . . . 2 NAG H3 . 21032 1 19 . 1 1 2 2 NAG H4 H 1 3.884 0.005 . 1 . . . . 2 NAG H4 . 21032 1 20 . 1 1 2 2 NAG H5 H 1 3.488 0.005 . 1 . . . . 2 NAG H5 . 21032 1 21 . 1 1 2 2 NAG H61 H 1 3.738 0.005 . 2 . . . . 2 NAG H61 . 21032 1 22 . 1 1 2 2 NAG H62 H 1 3.923 0.005 . 2 . . . . 2 NAG H62 . 21032 1 23 . 1 1 2 2 NAG H81 H 1 2.008 0.005 . 1 . . . . 2 NAG H81 . 21032 1 24 . 1 1 2 2 NAG H82 H 1 2.008 0.005 . 1 . . . . 2 NAG H82 . 21032 1 25 . 1 1 2 2 NAG H83 H 1 2.008 0.005 . 1 . . . . 2 NAG H83 . 21032 1 26 . 1 1 2 2 NAG HN2 H 1 8.526 0.005 . 1 . . . . 2 NAG HN2 . 21032 1 27 . 1 1 2 2 NAG C1 C 13 103.670 0.050 . 1 . . . . 2 NAG C1 . 21032 1 28 . 1 1 2 2 NAG C2 C 13 58.327 0.050 . 1 . . . . 2 NAG C2 . 21032 1 29 . 1 1 2 2 NAG C3 C 13 77.511 0.050 . 1 . . . . 2 NAG C3 . 21032 1 30 . 1 1 2 2 NAG C4 C 13 76.215 0.050 . 1 . . . . 2 NAG C4 . 21032 1 31 . 1 1 2 2 NAG C5 C 13 77.897 0.050 . 1 . . . . 2 NAG C5 . 21032 1 32 . 1 1 2 2 NAG C6 C 13 62.502 0.050 . 1 . . . . 2 NAG C6 . 21032 1 33 . 1 1 2 2 NAG C8 C 13 24.850 0.050 . 1 . . . . 2 NAG C8 . 21032 1 34 . 1 1 3 3 NAG H1 H 1 4.516 0.005 . 1 . . . . 3 NAG H1 . 21032 1 35 . 1 1 3 3 NAG H2 H 1 3.747 0.005 . 1 . . . . 3 NAG H2 . 21032 1 36 . 1 1 3 3 NAG H3 H 1 3.523 0.005 . 1 . . . . 3 NAG H3 . 21032 1 37 . 1 1 3 3 NAG H4 H 1 3.228 0.005 . 1 . . . . 3 NAG H4 . 21032 1 38 . 1 1 3 3 NAG H5 H 1 3.420 0.005 . 1 . . . . 3 NAG H5 . 21032 1 39 . 1 1 3 3 NAG H61 H 1 3.959 0.005 . 2 . . . . 3 NAG H61 . 21032 1 40 . 1 1 3 3 NAG H62 H 1 3.599 0.005 . 2 . . . . 3 NAG H62 . 21032 1 41 . 1 1 3 3 NAG H81 H 1 2.038 0.005 . 1 . . . . 3 NAG H81 . 21032 1 42 . 1 1 3 3 NAG H82 H 1 2.038 0.005 . 1 . . . . 3 NAG H82 . 21032 1 43 . 1 1 3 3 NAG H83 H 1 2.038 0.005 . 1 . . . . 3 NAG H83 . 21032 1 44 . 1 1 3 3 NAG HN2 H 1 8.553 0.005 . 1 . . . . 3 NAG HN2 . 21032 1 45 . 1 1 3 3 NAG C1 C 13 103.095 0.050 . 1 . . . . 3 NAG C1 . 21032 1 46 . 1 1 3 3 NAG C2 C 13 58.419 0.050 . 1 . . . . 3 NAG C2 . 21032 1 47 . 1 1 3 3 NAG C3 C 13 76.256 0.050 . 1 . . . . 3 NAG C3 . 21032 1 48 . 1 1 3 3 NAG C4 C 13 73.278 0.050 . 1 . . . . 3 NAG C4 . 21032 1 49 . 1 1 3 3 NAG C5 C 13 78.728 0.050 . 1 . . . . 3 NAG C5 . 21032 1 50 . 1 1 3 3 NAG C6 C 13 64.237 0.050 . 1 . . . . 3 NAG C6 . 21032 1 51 . 1 1 3 3 NAG C8 C 13 24.687 0.050 . 1 . . . . 3 NAG C8 . 21032 1 52 . 1 1 4 4 FUC H1 H 1 5.121 0.005 . 1 . . . . 4 FUC H1 . 21032 1 53 . 1 1 4 4 FUC H2 H 1 3.681 0.005 . 1 . . . . 4 FUC H2 . 21032 1 54 . 1 1 4 4 FUC H3 H 1 3.954 0.005 . 1 . . . . 4 FUC H3 . 21032 1 55 . 1 1 4 4 FUC H4 H 1 3.799 0.005 . 1 . . . . 4 FUC H4 . 21032 1 56 . 1 1 4 4 FUC H5 H 1 4.776 0.005 . 1 . . . . 4 FUC H5 . 21032 1 57 . 1 1 4 4 FUC H61 H 1 1.262 0.005 . 1 . . . . 4 FUC H61 . 21032 1 58 . 1 1 4 4 FUC H62 H 1 1.262 0.005 . 1 . . . . 4 FUC H62 . 21032 1 59 . 1 1 4 4 FUC H63 H 1 1.262 0.005 . 1 . . . . 4 FUC H63 . 21032 1 60 . 1 1 4 4 FUC C1 C 13 101.286 0.050 . 1 . . . . 4 FUC C1 . 21032 1 61 . 1 1 4 4 FUC C2 C 13 70.287 0.050 . 1 . . . . 4 FUC C2 . 21032 1 62 . 1 1 4 4 FUC C3 C 13 71.803 0.050 . 1 . . . . 4 FUC C3 . 21032 1 63 . 1 1 4 4 FUC C4 C 13 74.659 0.050 . 1 . . . . 4 FUC C4 . 21032 1 64 . 1 1 4 4 FUC C5 C 13 69.361 0.050 . 1 . . . . 4 FUC C5 . 21032 1 65 . 1 1 4 4 FUC C6 C 13 18.152 0.050 . 1 . . . . 4 FUC C6 . 21032 1 stop_ save_ save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 21032 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21032 2 5 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21032 2 6 '2D 1H-13C HSQC long range' 1 $sample_1 isotropic 21032 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 6HH H21 H 1 2.341 0.005 . 1 . . . . 1 6HH H21 . 21032 2 2 . 1 1 1 1 6HH H22 H 1 2.341 0.005 . 1 . . . . 1 6HH H22 . 21032 2 3 . 1 1 1 1 6HH H31 H 1 1.597 0.005 . 1 . . . . 1 6HH H31 . 21032 2 4 . 1 1 1 1 6HH H32 H 1 1.597 0.005 . 1 . . . . 1 6HH H32 . 21032 2 5 . 1 1 1 1 6HH H41 H 1 1.336 0.005 . 1 . . . . 1 6HH H41 . 21032 2 6 . 1 1 1 1 6HH H42 H 1 1.336 0.005 . 1 . . . . 1 6HH H42 . 21032 2 7 . 1 1 1 1 6HH H51 H 1 1.563 0.005 . 1 . . . . 1 6HH H51 . 21032 2 8 . 1 1 1 1 6HH H52 H 1 1.563 0.005 . 1 . . . . 1 6HH H52 . 21032 2 9 . 1 1 1 1 6HH H61 H 1 3.882 0.005 . 2 . . . . 1 6HH H61 . 21032 2 10 . 1 1 1 1 6HH H62 H 1 3.572 0.005 . 2 . . . . 1 6HH H62 . 21032 2 11 . 1 1 1 1 6HH C2 C 13 37.393 0.050 . 1 . . . . 1 6HH C2 . 21032 2 12 . 1 1 1 1 6HH C3 C 13 27.039 0.050 . 1 . . . . 1 6HH C3 . 21032 2 13 . 1 1 1 1 6HH C4 C 13 27.487 0.050 . 1 . . . . 1 6HH C4 . 21032 2 14 . 1 1 1 1 6HH C5 C 13 31.020 0.050 . 1 . . . . 1 6HH C5 . 21032 2 15 . 1 1 1 1 6HH C6 C 13 73.099 0.050 . 1 . . . . 1 6HH C6 . 21032 2 16 . 1 1 2 2 NAG H1 H 1 4.498 0.005 . 1 . . . . 2 NAG H1 . 21032 2 17 . 1 1 2 2 NAG H2 H 1 3.882 0.005 . 1 . . . . 2 NAG H2 . 21032 2 18 . 1 1 2 2 NAG H3 H 1 3.851 0.005 . 1 . . . . 2 NAG H3 . 21032 2 19 . 1 1 2 2 NAG H4 H 1 3.881 0.005 . 1 . . . . 2 NAG H4 . 21032 2 20 . 1 1 2 2 NAG H5 H 1 3.500 0.005 . 1 . . . . 2 NAG H5 . 21032 2 21 . 1 1 2 2 NAG H61 H 1 3.746 0.005 . 2 . . . . 2 NAG H61 . 21032 2 22 . 1 1 2 2 NAG H62 H 1 3.926 0.005 . 2 . . . . 2 NAG H62 . 21032 2 23 . 1 1 2 2 NAG H81 H 1 2.022 0.005 . 1 . . . . 2 NAG H81 . 21032 2 24 . 1 1 2 2 NAG H82 H 1 2.022 0.005 . 1 . . . . 2 NAG H82 . 21032 2 25 . 1 1 2 2 NAG H83 H 1 2.022 0.005 . 1 . . . . 2 NAG H83 . 21032 2 26 . 1 1 2 2 NAG C1 C 13 103.638 0.050 . 1 . . . . 2 NAG C1 . 21032 2 27 . 1 1 2 2 NAG C2 C 13 58.420 0.050 . 1 . . . . 2 NAG C2 . 21032 2 28 . 1 1 2 2 NAG C3 C 13 77.647 0.050 . 1 . . . . 2 NAG C3 . 21032 2 29 . 1 1 2 2 NAG C4 C 13 76.474 0.050 . 1 . . . . 2 NAG C4 . 21032 2 30 . 1 1 2 2 NAG C5 C 13 78.160 0.050 . 1 . . . . 2 NAG C5 . 21032 2 31 . 1 1 2 2 NAG C6 C 13 62.821 0.050 . 1 . . . . 2 NAG C6 . 21032 2 32 . 1 1 2 2 NAG C7 C 13 176.857 0.050 . 1 . . . . 2 NAG C7 . 21032 2 33 . 1 1 2 2 NAG C8 C 13 25.014 0.050 . 1 . . . . 2 NAG C8 . 21032 2 34 . 1 1 3 3 NAG H1 H 1 4.526 0.005 . 1 . . . . 3 NAG H1 . 21032 2 35 . 1 1 3 3 NAG H2 H 1 3.730 0.005 . 1 . . . . 3 NAG H2 . 21032 2 36 . 1 1 3 3 NAG H3 H 1 3.553 0.005 . 1 . . . . 3 NAG H3 . 21032 2 37 . 1 1 3 3 NAG H4 H 1 3.256 0.005 . 1 . . . . 3 NAG H4 . 21032 2 38 . 1 1 3 3 NAG H5 H 1 3.430 0.005 . 1 . . . . 3 NAG H5 . 21032 2 39 . 1 1 3 3 NAG H61 H 1 3.959 0.005 . 2 . . . . 3 NAG H61 . 21032 2 40 . 1 1 3 3 NAG H62 H 1 3.622 0.005 . 2 . . . . 3 NAG H62 . 21032 2 41 . 1 1 3 3 NAG H81 H 1 2.053 0.005 . 1 . . . . 3 NAG H81 . 21032 2 42 . 1 1 3 3 NAG H82 H 1 2.053 0.005 . 1 . . . . 3 NAG H82 . 21032 2 43 . 1 1 3 3 NAG H83 H 1 2.053 0.005 . 1 . . . . 3 NAG H83 . 21032 2 44 . 1 1 3 3 NAG C1 C 13 103.152 0.050 . 1 . . . . 3 NAG C1 . 21032 2 45 . 1 1 3 3 NAG C2 C 13 58.569 0.050 . 1 . . . . 3 NAG C2 . 21032 2 46 . 1 1 3 3 NAG C3 C 13 76.418 0.050 . 1 . . . . 3 NAG C3 . 21032 2 47 . 1 1 3 3 NAG C4 C 13 73.520 0.050 . 1 . . . . 3 NAG C4 . 21032 2 48 . 1 1 3 3 NAG C5 C 13 78.691 0.050 . 1 . . . . 3 NAG C5 . 21032 2 49 . 1 1 3 3 NAG C6 C 13 64.371 0.050 . 1 . . . . 3 NAG C6 . 21032 2 50 . 1 1 3 3 NAG C7 C 13 177.291 0.050 . 1 . . . . 3 NAG C7 . 21032 2 51 . 1 1 3 3 NAG C8 C 13 24.888 0.050 . 1 . . . . 3 NAG C8 . 21032 2 52 . 1 1 4 4 FUC H1 H 1 5.124 0.005 . 1 . . . . 4 FUC H1 . 21032 2 53 . 1 1 4 4 FUC H2 H 1 3.711 0.005 . 1 . . . . 4 FUC H2 . 21032 2 54 . 1 1 4 4 FUC H3 H 1 3.949 0.005 . 1 . . . . 4 FUC H3 . 21032 2 55 . 1 1 4 4 FUC H4 H 1 3.807 0.005 . 1 . . . . 4 FUC H4 . 21032 2 56 . 1 1 4 4 FUC H5 H 1 4.737 0.005 . 1 . . . . 4 FUC H5 . 21032 2 57 . 1 1 4 4 FUC H61 H 1 1.270 0.005 . 1 . . . . 4 FUC H61 . 21032 2 58 . 1 1 4 4 FUC H62 H 1 1.270 0.005 . 1 . . . . 4 FUC H62 . 21032 2 59 . 1 1 4 4 FUC H63 H 1 1.270 0.005 . 1 . . . . 4 FUC H63 . 21032 2 60 . 1 1 4 4 FUC C1 C 13 101.192 0.050 . 1 . . . . 4 FUC C1 . 21032 2 61 . 1 1 4 4 FUC C2 C 13 70.527 0.050 . 1 . . . . 4 FUC C2 . 21032 2 62 . 1 1 4 4 FUC C3 C 13 72.006 0.050 . 1 . . . . 4 FUC C3 . 21032 2 63 . 1 1 4 4 FUC C4 C 13 74.802 0.050 . 1 . . . . 4 FUC C4 . 21032 2 64 . 1 1 4 4 FUC C5 C 13 69.415 0.050 . 1 . . . . 4 FUC C5 . 21032 2 65 . 1 1 4 4 FUC C6 C 13 18.246 0.050 . 1 . . . . 4 FUC C6 . 21032 2 stop_ save_