data_5301 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5301 _Entry.Title ; Principles of Mucin Architecture: Structural Studies on Synthetic Glycopeptides Bearing Clustered Mono-,Di, Tri-, and Hexasacchraride Glycodomains ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-02-25 _Entry.Accession_date 2002-02-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 D. Coltart . M. . 5301 2 A. Royyuru . K. . 5301 3 L. Williams . J. . 5301 4 P. Glunz . W. . 5301 5 D. Sames . . . 5301 6 S. Kuduk . D. . 5301 7 J. Schwarz . B. . 5301 8 X.-T. Chen . . . 5301 9 S. Danishefsky . D. . 5301 10 D. Live . H. . 5301 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5301 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 5301 '1H chemical shifts' 30 5301 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 . . . 2008-07-17 . update BMRB 'Updating non-standard residue' 5301 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1KYJ 'BMRB Entry Tracking System' 5301 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5301 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22166449 _Citation.DOI . _Citation.PubMed_ID 12175243 _Citation.Full_citation . _Citation.Title ; Principles of Mucin Architecture: Structural Studies on Synthetic Glycopeptides Bearing Clustered Mono-,Di, Tri-, and Hexasacchraride Glycodomains ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 124 _Citation.Journal_issue 33 _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 9833 _Citation.Page_last 9844 _Citation.Year 2002 _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 D. Coltart . M. . 5301 1 2 A. Royyuru . K. . 5301 1 3 L. Williams . J. . 5301 1 4 P. Glunz . W. . 5301 1 5 D. Sames . . . 5301 1 6 S. Kuduk . D. . 5301 1 7 J. Schwarz . B. . 5301 1 8 X.-T. Chen . . . 5301 1 9 S. Danishefsky . D. . 5301 1 10 D. Live . H. . 5301 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CD43 5301 1 Leukosialin 5301 1 'Mucin glycoprotein' 5301 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CD43 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CD43 _Assembly.Entry_ID 5301 _Assembly.ID 1 _Assembly.Name 'Leukosialin (CD43) fragment' _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 5301 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 'Leukosialin (CD43) fragment' 1 $CD43 . . . native . . . . . 5301 1 2 'N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE, 1' 2 $A2G . . . native . . . . . 5301 1 3 'N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE, 2' 2 $A2G . . . native . . . . . 5301 1 4 'N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE, 3' 2 $A2G . . . native . . . . . 5301 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 ether single . 1 . 1 SER 2 2 OG . 2 . 2 A2G 1 1 C1 . . . . . . . . . . 5301 1 2 ether single . 1 . 1 THR 3 3 OG1 . 3 . 2 A2G 1 1 C1 . . . . . . . . . . 5301 1 3 ether single . 1 . 1 THR 4 4 OG1 . 4 . 2 A2G 1 1 C1 . . . . . . . . . . 5301 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1KYJ . . . . . . 5301 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CD43 abbreviation 5301 1 'Leukosialin (CD43) fragment' system 5301 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CD43 _Entity.Sf_category entity _Entity.Sf_framecode CD43 _Entity.Entry_ID 5301 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Leukosialin (CD43) fragment' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XSTTAV _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 6 _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 CD43 abbreviation 5301 1 'Leukosialin (CD43) fragment' common 5301 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 . ACE . 5301 1 2 . SER . 5301 1 3 . THR . 5301 1 4 . THR . 5301 1 5 . ALA . 5301 1 6 . VAL . 5301 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 . ACE 1 1 5301 1 . SER 2 2 5301 1 . THR 3 3 5301 1 . THR 4 4 5301 1 . ALA 5 5 5301 1 . VAL 6 6 5301 1 stop_ save_ save_A2G _Entity.Sf_category entity _Entity.Sf_framecode A2G _Entity.Entry_ID 5301 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name A2G _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID A2G _Entity.Nonpolymer_comp_label $chem_comp_A2G _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . A2G . 5301 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5301 _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 $CD43 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5301 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 5301 _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 $CD43 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5301 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A2G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A2G _Chem_comp.Entry_ID 5301 _Chem_comp.ID A2G _Chem_comp.Provenance . _Chem_comp.Name N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE _Chem_comp.Type saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code A2G _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 . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code A2G _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 '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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 16:53:29 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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.0 5301 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 5301 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 5301 A2G CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 5301 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 5301 A2G O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 5301 A2G OVRNDRQMDRJTHS-CBQIKETKSA-N InChIKey InChI 1.03 5301 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 5301 A2G N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 5301 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 . . N 0 . . . . no no . . . . -5.612 . 11.751 . 77.615 . -1.252 -1.038 -0.470 1 . 5301 A2G C1 . C1 . . C . . S 0 . . . . no no . . . . -5.734 . 10.437 . 77.081 . 0.092 -1.175 -0.005 2 . 5301 A2G O1 . O1 . . O . . N 0 . . . . no yes . . . . -7.066 . 10.103 . 76.864 . 0.084 -1.632 1.349 3 . 5301 A2G C2 . C2 . . C . . R 0 . . . . no no . . . . -4.970 . 9.427 . 77.919 . 0.798 0.181 -0.082 4 . 5301 A2G N2 . N2 . . N . . N 0 . . . . no no . . . . -5.227 . 8.059 . 77.552 . 2.158 0.055 0.449 5 . 5301 A2G C3 . C3 . . C . . R 0 . . . . no no . . . . -5.269 . 9.590 . 79.411 . 0.016 1.203 0.749 6 . 5301 A2G O3 . O3 . . O . . N 0 . . . . no no . . . . -4.423 . 8.760 . 80.199 . 0.627 2.489 0.624 7 . 5301 A2G C4 . C4 . . C . . R 0 . . . . no no . . . . -5.097 . 10.998 . 79.898 . -1.425 1.268 0.234 8 . 5301 A2G O4 . O4 . . O . . N 0 . . . . no no . . . . -3.702 . 11.231 . 80.050 . -1.428 1.730 -1.118 9 . 5301 A2G C5 . C5 . . C . . R 0 . . . . no no . . . . -5.779 . 12.014 . 78.997 . -2.045 -0.130 0.298 10 . 5301 A2G C6 . C6 . . C . . N 0 . . . . no no . . . . -5.250 . 13.419 . 79.214 . -3.465 -0.085 -0.271 11 . 5301 A2G O6 . O6 . . O . . N 0 . . . . no no . . . . -6.015 . 14.280 . 80.023 . -4.085 -1.362 -0.105 12 . 5301 A2G C7 . C7 . . C . . N 0 . . . . no no . . . . -4.545 . 7.133 . 76.933 . 3.158 -0.365 -0.351 13 . 5301 A2G O7 . O7 . . O . . N 0 . . . . no no . . . . -3.358 . 7.160 . 76.598 . 2.932 -0.639 -1.511 14 . 5301 A2G C8 . C8 . . C . . N 0 . . . . no no . . . . -5.417 . 5.932 . 76.619 . 4.556 -0.494 0.195 15 . 5301 A2G H1 . H1 . . H . . N 0 . . . . no no . . . . -5.259 . 10.414 . 76.089 . 0.620 -1.896 -0.629 16 . 5301 A2G HO1 . HO1 . . H . . N 0 . . . . no yes . . . . -7.119 . 9.224 . 76.508 . -0.350 -2.488 1.472 17 . 5301 A2G H2 . H2 . . H . . N 0 . . . . no no . . . . -3.911 . 9.643 . 77.716 . 0.841 0.511 -1.120 18 . 5301 A2G HN2 . HN2 . . H . . N 0 . . . . no no . . . . -6.134 . 7.747 . 77.835 . 2.338 0.275 1.377 19 . 5301 A2G H3 . H3 . . H . . N 0 . . . . no no . . . . -6.324 . 9.299 . 79.524 . 0.016 0.898 1.796 20 . 5301 A2G HO3 . HO3 . . H . . N 0 . . . . no no . . . . -4.629 . 8.880 . 81.119 . 0.183 3.186 1.125 21 . 5301 A2G H4 . H4 . . H . . N 0 . . . . no no . . . . -5.597 . 11.126 . 80.870 . -2.003 1.953 0.854 22 . 5301 A2G HO4 . HO4 . . H . . N 0 . . . . no no . . . . -3.560 . 12.118 . 80.359 . -2.310 1.796 -1.510 23 . 5301 A2G H5 . H5 . . H . . N 0 . . . . no no . . . . -6.840 . 11.931 . 79.275 . -2.079 -0.465 1.335 24 . 5301 A2G H6 . H6 . . H . . N 0 . . . . no no . . . . -4.265 . 13.320 . 79.694 . -4.044 0.671 0.258 25 . 5301 A2G H8 . H8 . . H . . N 0 . . . . no no . . . . -4.822 . 5.176 . 76.086 . 4.564 -0.206 1.247 26 . 5301 A2G H8A . H8A . . H . . N 0 . . . . no no . . . . -5.801 . 5.503 . 77.556 . 4.890 -1.527 0.099 27 . 5301 A2G H8B . H8B . . H . . N 0 . . . . no no . . . . -6.261 . 6.247 . 75.987 . 5.227 0.158 -0.365 28 . 5301 A2G H14 . H14 . . H . . N 0 . . . . no no . . . . -5.178 . 13.891 . 78.223 . -3.424 0.164 -1.331 29 . 5301 A2G H15 . H15 . . H . . N 0 . . . . no no . . . . -5.584 . 15.125 . 80.083 . -4.989 -1.407 -0.444 30 . 5301 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 . 5301 A2G 2 . SING C1 O no N 2 . 5301 A2G 3 . SING C1 C2 no N 3 . 5301 A2G 4 . SING C1 H1 no N 4 . 5301 A2G 5 . SING O1 C1 no N 5 . 5301 A2G 6 . SING O1 HO1 no N 6 . 5301 A2G 7 . SING C2 C3 no N 7 . 5301 A2G 8 . SING C2 H2 no N 8 . 5301 A2G 9 . SING N2 C2 no N 9 . 5301 A2G 10 . SING N2 HN2 no N 10 . 5301 A2G 11 . SING C3 C4 no N 11 . 5301 A2G 12 . SING C3 O3 no N 12 . 5301 A2G 13 . SING C3 H3 no N 13 . 5301 A2G 14 . SING O3 HO3 no N 14 . 5301 A2G 15 . SING C4 O4 no N 15 . 5301 A2G 16 . SING C4 H4 no N 16 . 5301 A2G 17 . SING O4 HO4 no N 17 . 5301 A2G 18 . SING C5 C4 no N 18 . 5301 A2G 19 . SING C5 C6 no N 19 . 5301 A2G 20 . SING C5 H5 no N 20 . 5301 A2G 21 . SING C6 O6 no N 21 . 5301 A2G 22 . SING C6 H6 no N 22 . 5301 A2G 23 . SING C7 N2 no N 23 . 5301 A2G 24 . DOUB O7 C7 no N 24 . 5301 A2G 25 . SING C8 C7 no N 25 . 5301 A2G 26 . SING C8 H8 no N 26 . 5301 A2G 27 . SING C8 H8A no N 27 . 5301 A2G 28 . SING C8 H8B no N 28 . 5301 A2G 29 . SING C6 H14 no N 29 . 5301 A2G 30 . SING O6 H15 no N 30 . 5301 A2G stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 5301 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site 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 14 16:15:33 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 CC=O SMILES CACTVS 3.341 5301 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 5301 ACE CC=O SMILES_CANONICAL CACTVS 3.341 5301 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5301 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 5301 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 5301 ACE O=CC SMILES ACDLabs 10.04 5301 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 5301 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5301 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 5301 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 5301 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 5301 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 5301 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 5301 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 5301 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 5301 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 5301 ACE 2 . SING C CH3 no N 2 . 5301 ACE 3 . SING C H no N 3 . 5301 ACE 4 . SING CH3 H1 no N 4 . 5301 ACE 5 . SING CH3 H2 no N 5 . 5301 ACE 6 . SING CH3 H3 no N 6 . 5301 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5301 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Leukosialin (CD43) fragment' . . . 1 $CD43 . . 10 . . mM . . . . 5301 1 2 N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE . . . 2 $A2G . . 30 . . mM . . . . 5301 1 3 H2O . . . . . . . 90 . . % . . . . 5301 1 4 D2O . . . . . . . 10 . . % . . . . 5301 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5301 _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 4.5 . n/a 5301 1 pressure 1 . atm 5301 1 temperature 291 . K 5301 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5301 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1 _Software.Details 'Varian Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5301 1 'data analysis' 5301 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5301 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5301 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5301 _Software.ID 3 _Software.Name X-PLOR _Software.Version 98 _Software.Details Brunger/MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5301 3 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 5301 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5301 _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 Varian INOVA . 800 . . . 5301 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 5301 _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 NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5301 1 2 '3D TOCSY-NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5301 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5301 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _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 5301 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5301 1 H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5301 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5301 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_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 . 5301 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 2 2 SER H H 1 8.500 0.002 . 1 . . . . . . . . 5301 1 2 . 1 1 2 2 SER HA H 1 4.823 0.002 . 1 . . . . . . . . 5301 1 3 . 1 1 2 2 SER HB2 H 1 3.878 0.002 . 2 . . . . . . . . 5301 1 4 . 1 1 2 2 SER HB3 H 1 4.087 0.002 . 2 . . . . . . . . 5301 1 5 . 1 1 2 2 SER CA C 13 56.275 0.015 . 1 . . . . . . . . 5301 1 6 . 1 1 2 2 SER CB C 13 70.580 0.015 . 1 . . . . . . . . 5301 1 7 . 1 1 3 3 THR H H 1 8.821 0.002 . 1 . . . . . . . . 5301 1 8 . 1 1 3 3 THR HA H 1 4.821 0.002 . 1 . . . . . . . . 5301 1 9 . 1 1 3 3 THR HB H 1 4.396 0.002 . 1 . . . . . . . . 5301 1 10 . 1 1 3 3 THR HG21 H 1 1.353 0.002 . 1 . . . . . . . . 5301 1 11 . 1 1 3 3 THR HG22 H 1 1.353 0.002 . 1 . . . . . . . . 5301 1 12 . 1 1 3 3 THR HG23 H 1 1.353 0.002 . 1 . . . . . . . . 5301 1 13 . 1 1 3 3 THR CA C 13 59.775 0.015 . 1 . . . . . . . . 5301 1 14 . 1 1 3 3 THR CB C 13 81.526 0.015 . 1 . . . . . . . . 5301 1 15 . 1 1 3 3 THR CG2 C 13 21.198 0.015 . 1 . . . . . . . . 5301 1 16 . 1 1 4 4 THR H H 1 8.884 0.002 . 1 . . . . . . . . 5301 1 17 . 1 1 4 4 THR HA H 1 4.561 0.002 . 1 . . . . . . . . 5301 1 18 . 1 1 4 4 THR HB H 1 4.273 0.002 . 1 . . . . . . . . 5301 1 19 . 1 1 4 4 THR HG21 H 1 1.291 0.002 . 1 . . . . . . . . 5301 1 20 . 1 1 4 4 THR HG22 H 1 1.291 0.002 . 1 . . . . . . . . 5301 1 21 . 1 1 4 4 THR HG23 H 1 1.291 0.002 . 1 . . . . . . . . 5301 1 22 . 1 1 4 4 THR CA C 13 59.532 0.015 . 1 . . . . . . . . 5301 1 23 . 1 1 4 4 THR CB C 13 79.731 0.015 . 1 . . . . . . . . 5301 1 24 . 1 1 4 4 THR CG2 C 13 21.383 0.015 . 1 . . . . . . . . 5301 1 25 . 1 1 5 5 ALA H H 1 8.398 0.002 . 1 . . . . . . . . 5301 1 26 . 1 1 5 5 ALA HA H 1 4.391 0.002 . 1 . . . . . . . . 5301 1 27 . 1 1 5 5 ALA HB1 H 1 1.375 0.002 . 1 . . . . . . . . 5301 1 28 . 1 1 5 5 ALA HB2 H 1 1.375 0.002 . 1 . . . . . . . . 5301 1 29 . 1 1 5 5 ALA HB3 H 1 1.375 0.002 . 1 . . . . . . . . 5301 1 30 . 1 1 5 5 ALA CA C 13 51.372 0.015 . 1 . . . . . . . . 5301 1 31 . 1 1 5 5 ALA CB C 13 20.733 0.015 . 1 . . . . . . . . 5301 1 32 . 1 1 6 6 VAL H H 1 7.785 0.002 . 1 . . . . . . . . 5301 1 33 . 1 1 6 6 VAL HA H 1 3.917 0.002 . 1 . . . . . . . . 5301 1 34 . 1 1 6 6 VAL HB H 1 2.031 0.002 . 1 . . . . . . . . 5301 1 35 . 1 1 6 6 VAL HG11 H 1 0.891 0.002 . 2 . . . . . . . . 5301 1 36 . 1 1 6 6 VAL HG12 H 1 0.891 0.002 . 2 . . . . . . . . 5301 1 37 . 1 1 6 6 VAL HG13 H 1 0.891 0.002 . 2 . . . . . . . . 5301 1 38 . 1 1 6 6 VAL HG21 H 1 0.898 0.002 . 2 . . . . . . . . 5301 1 39 . 1 1 6 6 VAL HG22 H 1 0.898 0.002 . 2 . . . . . . . . 5301 1 40 . 1 1 6 6 VAL HG23 H 1 0.898 0.002 . 2 . . . . . . . . 5301 1 41 . 1 1 6 6 VAL CA C 13 63.760 0.015 . 1 . . . . . . . . 5301 1 42 . 1 1 6 6 VAL CB C 13 32.906 0.015 . 1 . . . . . . . . 5301 1 43 . 1 1 6 6 VAL CG1 C 13 21.489 0.015 . 2 . . . . . . . . 5301 1 44 . 1 1 6 6 VAL CG2 C 13 20.485 0.015 . 2 . . . . . . . . 5301 1 stop_ save_