data_4975 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4975 _Entry.Title ; Assignment of selectively 13C-labeled cellopentaose synthesized using an engineered glycosynthase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-03-20 _Entry.Accession_date 2001-03-20 _Entry.Last_release_date 2001-10-08 _Entry.Original_release_date 2001-10-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Emmanuel Brun . . . 4975 2 Harry Brummer . . III 4975 3 Lloyd Mackenzie . . . 4975 4 Stephen Withers . G. . 4975 5 Lawrence McIntosh . P. . 4975 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4975 coupling_constants 1 4975 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 4975 '1H chemical shifts' 7 4975 'coupling constants' 8 4975 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 . . 2001-10-08 2001-03-20 original author . 4975 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4975 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Assignment of selectively 13C-labeled cellopentaose synthesized using an engineered glycosynthase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 67 _Citation.Page_last 68 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Emmanuel Brun . . . 4975 1 2 Harry Brumer . . III 4975 1 3 Lloyd Mackenzie . F. . 4975 1 4 Stephen Withers . G. . 4975 1 5 Lawrence McIntosh . P. . 4975 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID carbohydrate 4975 1 isotope 4975 1 'NMR assignment' 4975 1 transglycosylation 4975 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4975 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; L.F. MacKenzie, Q. Wang, R.A.J. Warren, S.G. Withers, "Glycosynthases: Mutant Glycosidases for Oligosaccharide Synthesis" J.A.C.S. 120, 5583-5584 (1998) ; _Citation.Title . _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cellopentaose _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cellopentaose _Assembly.Entry_ID 4975 _Assembly.ID 1 _Assembly.Name B-D-glucospyranosyl-(1,4)-B-D-glucospyranosyl-(1,4)-B-D-glucospyranosyl-(1,4)-B-D-glucospyranosyl-(1,4)-B-D-glucospyranose _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4975 1 stop_ 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 cellopentaose 1 $cellopentaose . . . native . . . . . 4975 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID B-D-glucospyranosyl-(1,4)-B-D-glucospyranosyl-(1,4)-B-D-glucospyranosyl-(1,4)-B-D-glucospyranosyl-(1,4)-B-D-glucospyranose system 4975 1 cellopentaose abbreviation 4975 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cellopentaose _Entity.Sf_category entity _Entity.Sf_framecode cellopentaose _Entity.Entry_ID 4975 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cellopentaose _Entity.Type polymer _Entity.Polymer_common_type polysaccharide _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 XXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 5 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID cellopentaose common 4975 1 G5 abbreviation 4975 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 . GLC . 4975 1 2 . GLC . 4975 1 3 . GLC . 4975 1 4 . GLC . 4975 1 5 . GLC . 4975 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 . GLC 1 1 4975 1 . GLC 2 2 4975 1 . GLC 3 3 4975 1 . GLC 4 4 4975 1 . GLC 5 5 4975 1 stop_ loop_ _Entity_bond.ID _Entity_bond.Type _Entity_bond.Value_order _Entity_bond.Comp_index_ID_1 _Entity_bond.Comp_ID_1 _Entity_bond.Atom_ID_1 _Entity_bond.Comp_index_ID_2 _Entity_bond.Comp_ID_2 _Entity_bond.Atom_ID_2 _Entity_bond.Details _Entity_bond.Entry_ID _Entity_bond.Entity_ID 1 ether single 1 GLC C1 2 GLC O4 . 4975 1 2 ether single 2 GLC C1 3 GLC O4 . 4975 1 3 ether single 3 GLC C1 4 GLC O4 . 4975 1 4 ether single 4 GLC C1 5 GLC O4 . 4975 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 4975 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cellopentaose . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4975 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 4975 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cellopentaose . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthesized from a-fluorsyl glucose using an engineered Glycosynthase' . . 4975 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GLC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GLC _Chem_comp.Entry_ID 4975 _Chem_comp.ID GLC _Chem_comp.Provenance . _Chem_comp.Name ALPHA-D-GLUCOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code GLC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AGC _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GLC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ANF _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 10:17:14 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4975 GLC C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4975 GLC InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 InChI InChI 1.03 4975 GLC OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 4975 GLC OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 4975 GLC OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 4975 GLC WQZGKKKJIJFFOK-DVKNGEFBSA-N InChIKey InChI 1.03 4975 GLC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4975 GLC alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 4975 GLC 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 . . C . . S 0 . . . . no no . . . . 8.537 . 13.141 . 37.436 . -0.567 1.572 -0.245 1 . 4975 GLC C2 . C2 . . C . . R 0 . . . . no no . . . . 8.657 . 12.625 . 38.866 . -1.578 0.465 -0.554 2 . 4975 GLC C3 . C3 . . C . . S 0 . . . . no no . . . . 8.946 . 13.753 . 39.819 . -1.179 -0.806 0.203 3 . 4975 GLC C4 . C4 . . C . . S 0 . . . . no no . . . . 10.145 . 14.523 . 39.360 . 0.249 -1.195 -0.192 4 . 4975 GLC C5 . C5 . . C . . R 0 . . . . no no . . . . 9.847 . 15.161 . 37.965 . 1.189 -0.024 0.102 5 . 4975 GLC C6 . C6 . . C . . N 0 . . . . no no . . . . 11.109 . 15.823 . 37.373 . 2.607 -0.383 -0.345 6 . 4975 GLC O1 . O1 . . O . . N 0 . . . . no yes . . . . 7.343 . 13.747 . 37.260 . -0.600 1.871 1.151 7 . 4975 GLC O2 . O2 . . O . . N 0 . . . . no no . . . . 7.430 . 12.031 . 39.245 . -2.881 0.879 -0.139 8 . 4975 GLC O3 . O3 . . O . . N 0 . . . . no no . . . . 9.253 . 13.149 . 41.094 . -2.075 -1.866 -0.137 9 . 4975 GLC O4 . O4 . . O . . N 0 . . . . no no . . . . 10.317 . 15.675 . 40.245 . 0.658 -2.338 0.562 10 . 4975 GLC O5 . O5 . . O . . N 0 . . . . no no . . . . 9.352 . 14.183 . 37.085 . 0.744 1.133 -0.608 11 . 4975 GLC O6 . O6 . . O . . N 0 . . . . no no . . . . 10.583 . 16.542 . 36.238 . 3.506 0.661 0.035 12 . 4975 GLC H1 . H1 . . H . . N 0 . . . . no no . . . . 8.756 . 12.230 . 36.860 . -0.822 2.466 -0.815 13 . 4975 GLC H2 . H2 . . H . . N 0 . . . . no no . . . . 9.480 . 11.896 . 38.906 . -1.583 0.264 -1.626 14 . 4975 GLC H3 . H3 . . H . . N 0 . . . . no no . . . . 8.087 . 14.437 . 39.879 . -1.223 -0.619 1.276 15 . 4975 GLC H4 . H4 . . H . . N 0 . . . . no no . . . . 11.012 . 13.847 . 39.341 . 0.281 -1.429 -1.257 16 . 4975 GLC H5 . H5 . . H . . N 0 . . . . no no . . . . 9.086 . 15.944 . 38.101 . 1.187 0.184 1.173 17 . 4975 GLC H61 . H61 . . H . . N 0 . . . . no no . . . . 11.595 . 16.496 . 38.095 . 2.913 -1.315 0.129 18 . 4975 GLC H62 . H62 . . H . . N 0 . . . . no no . . . . 11.894 . 15.101 . 37.105 . 2.627 -0.503 -1.428 19 . 4975 GLC HO1 . HO1 . . H . . N 0 . . . . no no . . . . 6.932 . 13.889 . 38.105 . 0.017 2.566 1.420 20 . 4975 GLC HO2 . HO2 . . H . . N 0 . . . . no no . . . . 7.419 . 11.898 . 40.186 . -3.197 1.682 -0.576 21 . 4975 GLC HO3 . HO3 . . H . . N 0 . . . . no no . . . . 9.320 . 12.207 . 40.991 . -3.000 -1.684 0.080 22 . 4975 GLC HO4 . HO4 . . H . . N 0 . . . . no no . . . . 10.354 . 15.379 . 41.147 . 0.102 -3.118 0.427 23 . 4975 GLC HO6 . HO6 . . H . . N 0 . . . . no no . . . . 10.467 . 17.457 . 36.468 . 4.425 0.501 -0.218 24 . 4975 GLC 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 . 4975 GLC 2 . SING C1 O1 no N 2 . 4975 GLC 3 . SING C1 O5 no N 3 . 4975 GLC 4 . SING C1 H1 no N 4 . 4975 GLC 5 . SING C2 C3 no N 5 . 4975 GLC 6 . SING C2 O2 no N 6 . 4975 GLC 7 . SING C2 H2 no N 7 . 4975 GLC 8 . SING C3 C4 no N 8 . 4975 GLC 9 . SING C3 O3 no N 9 . 4975 GLC 10 . SING C3 H3 no N 10 . 4975 GLC 11 . SING C4 C5 no N 11 . 4975 GLC 12 . SING C4 O4 no N 12 . 4975 GLC 13 . SING C4 H4 no N 13 . 4975 GLC 14 . SING C5 C6 no N 14 . 4975 GLC 15 . SING C5 O5 no N 15 . 4975 GLC 16 . SING C5 H5 no N 16 . 4975 GLC 17 . SING C6 O6 no N 17 . 4975 GLC 18 . SING C6 H61 no N 18 . 4975 GLC 19 . SING C6 H62 no N 19 . 4975 GLC 20 . SING O1 HO1 no N 20 . 4975 GLC 21 . SING O2 HO2 no N 21 . 4975 GLC 22 . SING O3 HO3 no N 22 . 4975 GLC 23 . SING O4 HO4 no N 23 . 4975 GLC 24 . SING O6 HO6 no N 24 . 4975 GLC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4975 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mg in 550 uL D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 cellopentaose '[U-95% 13C]-Glc2' . . 1 $cellopentaose . . 3.3 . . mM . . . . 4975 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 4975 _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 . . pH 4975 1 temperature 298 0.5 K 4975 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 4975 _Software.ID 1 _Software.Name FELIX _Software.Version 2.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 4975 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4975 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4975 _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 NMR_spectrometer Varian Unity . 500 . . . 4975 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 4975 _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 '1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4975 1 2 '1H-13C HCCH-COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4975 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4975 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4975 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C HCCH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4975 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect . external cylindrical parallel . . . . . . 4975 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct . external cylindrical parallel . . . . . . 4975 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_cellopentaose_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cellopentaose_shifts _Assigned_chem_shift_list.Entry_ID 4975 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4975 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 4 4 GLC C1 C 13 105.0 0.05 . . . . . . . . . . 4975 1 2 . 1 1 4 4 GLC H1 H 1 4.53 0.02 . . . . . . . . . . 4975 1 3 . 1 1 4 4 GLC C2 C 13 75.6 0.05 . . . . . . . . . . 4975 1 4 . 1 1 4 4 GLC H2 H 1 3.36 0.02 . . . . . . . . . . 4975 1 5 . 1 1 4 4 GLC C3 C 13 76.8 0.05 . . . . . . . . . . 4975 1 6 . 1 1 4 4 GLC H3 H 1 3.66 0.02 . . . . . . . . . . 4975 1 7 . 1 1 4 4 GLC C4 C 13 81.1 0.05 . . . . . . . . . . 4975 1 8 . 1 1 4 4 GLC H4 H 1 3.67 0.02 . . . . . . . . . . 4975 1 9 . 1 1 4 4 GLC C5 C 13 77.5 0.05 . . . . . . . . . . 4975 1 10 . 1 1 4 4 GLC H5 H 1 3.62 0.02 . . . . . . . . . . 4975 1 11 . 1 1 4 4 GLC C6 C 13 62.6 0.05 . . . . . . . . . . 4975 1 12 . 1 1 4 4 GLC H61 H 1 3.98 0.02 . . . . . . . . . . 4975 1 13 . 1 1 4 4 GLC H62 H 1 3.82 0.02 . . . . . . . . . . 4975 1 stop_ save_ ######################## # Coupling constants # ######################## save_cellopentaose_J_values _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode cellopentaose_J_values _Coupling_constant_list.Entry_ID 4975 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details ; Coupling constants were measured from a high-resolution 1H-13C HSQC recorded without 31C-decoupling in the observed dimension. ; _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4975 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 1JC1H1 . 1 1 4 4 GLC C1 C 13 . . 1 1 2 2 GLC H1 H 1 . 162 . . . . . . . . . . . . . . 4975 1 2 1JC1C2 . 1 1 4 4 GLC C1 C 13 . . 1 1 2 2 GLC C2 C 13 . 48 . . . . . . . . . . . . . . 4975 1 3 1JC2H2 . 1 1 4 4 GLC C2 C 13 . . 1 1 2 2 GLC H2 H 1 . 148 . . . . . . . . . . . . . . 4975 1 4 1JC3H3 . 1 1 4 4 GLC C3 C 13 . . 1 1 2 2 GLC H3 H 1 . 142 . . . . . . . . . . . . . . 4975 1 5 1JC4H4 . 1 1 4 4 GLC C4 C 13 . . 1 1 2 2 GLC H4 H 1 . 144 . . . . . . . . . . . . . . 4975 1 6 1JC5H5 . 1 1 4 4 GLC C5 C 13 . . 1 1 2 2 GLC H5 H 1 . 142 . . . . . . . . . . . . . . 4975 1 7 1JC6H61 . 1 1 4 4 GLC C6 C 13 . . 1 1 2 2 GLC H61 H 1 . 144 . . . . . . . . . . . . . . 4975 1 8 1JC6C5 . 1 1 4 4 GLC C6 C 13 . . 1 1 2 2 GLC C5 C 13 . 42 . . . . . . . . . . . . . . 4975 1 stop_ save_