data_19759 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19759 _Entry.Title ; Tetra-O-GalNAc glycosylated mucin sequence from alpha dystroglycan mucin domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-02 _Entry.Accession_date 2014-02-02 _Entry.Last_release_date 2015-02-02 _Entry.Original_release_date 2015-02-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details 'Effects of O-GalNAc glycosylation on structure' _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 David Live . . . 19759 2 Andrew Borgert . . . 19759 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' . 19759 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID alpha-dystroglycan . 19759 glycoprotein . 19759 glycosylation . 19759 'mucin domain' . 19759 N-acetyl-galactosamine . 19759 'Tn antigen' . 19759 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19759 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 62 19759 '15N chemical shifts' 10 19759 '1H chemical shifts' 109 19759 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 . . 2015-02-02 2014-02-02 original author . 19759 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MK7 'BMRB Entry Tracking System' 19759 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19759 _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 'Differential Conformational Effects of O-GalNAc and O-Man Glycan Protein Modifications: Implications for the role of O-GalNAc glycans in the Mucin-Like Region of alpha-Dystroglycan' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'to be published' _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 . 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 Andrew Borgert . . . 19759 1 2 Lachele Foley . . . 19759 1 3 David Live . . . 19759 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19759 _Assembly.ID 1 _Assembly.Name 'Tetra-O-GalNAc glycosylated mucin sequence from alpha dystroglycan mucin domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 aDG_Mucin_Domain_Peptide 1 $aDG_Mucin_Domain_Peptide A . yes native no no . . . 19759 1 2 'SUGAR (4-MER)' 2 $SUGAR_(4-MER) B . yes native no no . . . 19759 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_aDG_Mucin_Domain_Peptide _Entity.Sf_category entity _Entity.Sf_framecode aDG_Mucin_Domain_Peptide _Entity.Entry_ID 19759 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name aDG_Mucin_Domain_Peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XPPTTTTKKPX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'All T residues in this molecule are modified with alpha-linked N-acetylgalactosamine' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _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 936.116 _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 . ACE . 19759 1 2 . PRO . 19759 1 3 . PRO . 19759 1 4 . THR . 19759 1 5 . THR . 19759 1 6 . THR . 19759 1 7 . THR . 19759 1 8 . LYS . 19759 1 9 . LYS . 19759 1 10 . PRO . 19759 1 11 . NH2 . 19759 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 19759 1 . PRO 2 2 19759 1 . PRO 3 3 19759 1 . THR 4 4 19759 1 . THR 5 5 19759 1 . THR 6 6 19759 1 . THR 7 7 19759 1 . LYS 8 8 19759 1 . LYS 9 9 19759 1 . PRO 10 10 19759 1 . NH2 11 11 19759 1 stop_ save_ save_SUGAR_(4-MER) _Entity.Sf_category entity _Entity.Sf_framecode SUGAR_(4-MER) _Entity.Entry_ID 19759 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SUGAR_(4-MER) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . A2G . 19759 2 2 . A2G . 19759 2 3 . A2G . 19759 2 4 . A2G . 19759 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . A2G 1 1 19759 2 . A2G 2 2 19759 2 . A2G 3 3 19759 2 . A2G 4 4 19759 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 19759 _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 $aDG_Mucin_Domain_Peptide . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . DAG1 . . . . 19759 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 19759 _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 $aDG_Mucin_Domain_Peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19759 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 19759 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 19759 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 19759 ACE CC=O SMILES_CANONICAL CACTVS 3.341 19759 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19759 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 19759 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 19759 ACE O=CC SMILES ACDLabs 10.04 19759 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 19759 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19759 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 C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 19759 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 19759 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 19759 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 19759 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 19759 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 19759 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 19759 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 . 19759 ACE 2 . SING C CH3 no N 2 . 19759 ACE 3 . SING C H no N 3 . 19759 ACE 4 . SING CH3 H1 no N 4 . 19759 ACE 5 . SING CH3 H2 no N 5 . 19759 ACE 6 . SING CH3 H3 no N 6 . 19759 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19759 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 19759 NH2 N SMILES ACDLabs 10.04 19759 NH2 [NH2] SMILES CACTVS 3.341 19759 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19759 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19759 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19759 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19759 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 19759 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19759 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 19759 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19759 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19759 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 19759 NH2 2 . SING N HN2 no N 2 . 19759 NH2 stop_ save_ save_chem_comp_A2G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A2G _Chem_comp.Entry_ID 19759 _Chem_comp.ID A2G _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code A2G _Chem_comp.PDB_code A2G _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code A2G _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1D0H _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.0 19759 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 19759 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 19759 A2G CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 19759 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 19759 A2G O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 19759 A2G OVRNDRQMDRJTHS-CBQIKETKSA-N InChIKey InChI 1.03 19759 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 19759 A2G N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 19759 A2G stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O O O O . O . . N 0 . . . 1 no no . . . . -5.612 . 11.751 . 77.615 . -1.252 -1.038 -0.470 1 . 19759 A2G C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . -5.734 . 10.437 . 77.081 . 0.092 -1.175 -0.005 2 . 19759 A2G O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -7.066 . 10.103 . 76.864 . 0.084 -1.632 1.349 3 . 19759 A2G C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -4.970 . 9.427 . 77.919 . 0.798 0.181 -0.082 4 . 19759 A2G N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -5.227 . 8.059 . 77.552 . 2.158 0.055 0.449 5 . 19759 A2G C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -5.269 . 9.590 . 79.411 . 0.016 1.203 0.749 6 . 19759 A2G O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -4.423 . 8.760 . 80.199 . 0.627 2.489 0.624 7 . 19759 A2G C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . -5.097 . 10.998 . 79.898 . -1.425 1.268 0.234 8 . 19759 A2G O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -3.702 . 11.231 . 80.050 . -1.428 1.730 -1.118 9 . 19759 A2G C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -5.779 . 12.014 . 78.997 . -2.045 -0.130 0.298 10 . 19759 A2G C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -5.250 . 13.419 . 79.214 . -3.465 -0.085 -0.271 11 . 19759 A2G O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -6.015 . 14.280 . 80.023 . -4.085 -1.362 -0.105 12 . 19759 A2G C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -4.545 . 7.133 . 76.933 . 3.158 -0.365 -0.351 13 . 19759 A2G O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -3.358 . 7.160 . 76.598 . 2.932 -0.639 -1.511 14 . 19759 A2G C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -5.417 . 5.932 . 76.619 . 4.556 -0.494 0.195 15 . 19759 A2G H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -5.259 . 10.414 . 76.089 . 0.620 -1.896 -0.629 16 . 19759 A2G HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . -7.119 . 9.224 . 76.508 . -0.350 -2.488 1.472 17 . 19759 A2G H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -3.911 . 9.643 . 77.716 . 0.841 0.511 -1.120 18 . 19759 A2G HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . -6.134 . 7.747 . 77.835 . 2.338 0.275 1.377 19 . 19759 A2G H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.324 . 9.299 . 79.524 . 0.016 0.898 1.796 20 . 19759 A2G HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -4.629 . 8.880 . 81.119 . 0.183 3.186 1.125 21 . 19759 A2G H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -5.597 . 11.126 . 80.870 . -2.003 1.953 0.854 22 . 19759 A2G HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -3.560 . 12.118 . 80.359 . -2.310 1.796 -1.510 23 . 19759 A2G H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -6.840 . 11.931 . 79.275 . -2.079 -0.465 1.335 24 . 19759 A2G H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -4.265 . 13.320 . 79.694 . -4.044 0.671 0.258 25 . 19759 A2G H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -4.822 . 5.176 . 76.086 . 4.564 -0.206 1.247 26 . 19759 A2G H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . -5.801 . 5.503 . 77.556 . 4.890 -1.527 0.099 27 . 19759 A2G H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . -6.261 . 6.247 . 75.987 . 5.227 0.158 -0.365 28 . 19759 A2G H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . -5.178 . 13.891 . 78.223 . -3.424 0.164 -1.331 29 . 19759 A2G H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -5.584 . 15.125 . 80.083 . -4.989 -1.407 -0.444 30 . 19759 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 . 19759 A2G 2 . SING C1 O no N 2 . 19759 A2G 3 . SING C1 C2 no N 3 . 19759 A2G 4 . SING C1 H1 no N 4 . 19759 A2G 5 . SING O1 C1 no N 5 . 19759 A2G 6 . SING O1 HO1 no N 6 . 19759 A2G 7 . SING C2 C3 no N 7 . 19759 A2G 8 . SING C2 H2 no N 8 . 19759 A2G 9 . SING N2 C2 no N 9 . 19759 A2G 10 . SING N2 HN2 no N 10 . 19759 A2G 11 . SING C3 C4 no N 11 . 19759 A2G 12 . SING C3 O3 no N 12 . 19759 A2G 13 . SING C3 H3 no N 13 . 19759 A2G 14 . SING O3 HO3 no N 14 . 19759 A2G 15 . SING C4 O4 no N 15 . 19759 A2G 16 . SING C4 H4 no N 16 . 19759 A2G 17 . SING O4 HO4 no N 17 . 19759 A2G 18 . SING C5 C4 no N 18 . 19759 A2G 19 . SING C5 C6 no N 19 . 19759 A2G 20 . SING C5 H5 no N 20 . 19759 A2G 21 . SING C6 O6 no N 21 . 19759 A2G 22 . SING C6 H6 no N 22 . 19759 A2G 23 . SING C7 N2 no N 23 . 19759 A2G 24 . DOUB O7 C7 no N 24 . 19759 A2G 25 . SING C8 C7 no N 25 . 19759 A2G 26 . SING C8 H8 no N 26 . 19759 A2G 27 . SING C8 H8A no N 27 . 19759 A2G 28 . SING C8 H8B no N 28 . 19759 A2G 29 . SING C6 H14 no N 29 . 19759 A2G 30 . SING O6 H15 no N 30 . 19759 A2G stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_d2o _Sample.Sf_category sample _Sample.Sf_framecode sample_d2o _Sample.Entry_ID 19759 _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 aDG_Mucin_Domain_Peptide 'natural abundance' . . 1 $aDG_Mucin_Domain_Peptide . . . 2 10 mM . . . . 19759 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19759 1 stop_ save_ save_sample_h2o _Sample.Sf_category sample _Sample.Sf_framecode sample_h2o _Sample.Entry_ID 19759 _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 aDG_Mucin_Domain_Peptide 'natural abundance' . . 1 $aDG_Mucin_Domain_Peptide . . . 2 10 mM . . . . 19759 2 2 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19759 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19759 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_all _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_all _Sample_condition_list.Entry_ID 19759 _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 'ionic strength' 0 . M 19759 1 pH 4.5 . pH 19759 1 pressure 1 . atm 19759 1 temperature 273 . K 19759 1 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 19759 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19759 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19759 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 19759 _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 . 600 . . . 19759 1 2 spectrometer_2 Varian INOVA . 800 . . . 19759 1 3 spectrometer_3 Varian INOVA . 900 . . . 19759 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 19759 _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_d2o isotropic . . 1 $sample_conditions_all . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19759 1 2 '3D TOCSY-NOESY' no . . . . . . . . . . 2 $sample_h2o isotropic . . 1 $sample_conditions_all . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19759 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_h2o isotropic . . 1 $sample_conditions_all . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19759 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_h2o isotropic . . 1 $sample_conditions_all . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19759 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_h2o isotropic . . 1 $sample_conditions_all . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19759 1 6 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_d2o isotropic . . 1 $sample_conditions_all . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19759 1 7 '2D 1H-13C HMBC' no . . . . . . . . . . 2 $sample_h2o isotropic . . 1 $sample_conditions_all . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19759 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 19759 _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 internal indirect 0.251449930 . . . . . . . . . 19759 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19759 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . . . . . . . 19759 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 19759 _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_all _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 3 '2D 1H-15N HSQC' . . . 19759 1 4 '2D 1H-13C HSQC' . . . 19759 1 5 '2D 1H-1H TOCSY' . . . 19759 1 6 '2D 1H-1H COSY' . . . 19759 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 PRO HA H 1 4.69 0.005 . 1 . . . A 2 PRO HA . 19759 1 2 . 1 1 2 2 PRO HB2 H 1 2.36 0.005 . 2 . . . A 2 PRO HB2 . 19759 1 3 . 1 1 2 2 PRO HB3 H 1 1.93 0.005 . 2 . . . A 2 PRO HB3 . 19759 1 4 . 1 1 2 2 PRO HG2 H 1 1.99 0.005 . 2 . . . A 2 PRO HG2 . 19759 1 5 . 1 1 2 2 PRO HG3 H 1 1.99 0.005 . 2 . . . A 2 PRO HG3 . 19759 1 6 . 1 1 2 2 PRO HD2 H 1 3.64 0.005 . 2 . . . A 2 PRO HD2 . 19759 1 7 . 1 1 2 2 PRO HD3 H 1 3.64 0.005 . 2 . . . A 2 PRO HD3 . 19759 1 8 . 1 1 2 2 PRO CA C 13 61.04 0.03 . 1 . . . A 2 PRO CA . 19759 1 9 . 1 1 2 2 PRO CB C 13 31.40 0.03 . 1 . . . A 2 PRO CB . 19759 1 10 . 1 1 2 2 PRO CG C 13 27.00 0.03 . 1 . . . A 2 PRO CG . 19759 1 11 . 1 1 2 2 PRO CD C 13 51.46 0.03 . 1 . . . A 2 PRO CD . 19759 1 12 . 1 1 3 3 PRO HA H 1 4.65 0.005 . 1 . . . A 3 PRO HA . 19759 1 13 . 1 1 3 3 PRO HB2 H 1 2.34 0.005 . 2 . . . A 3 PRO HB2 . 19759 1 14 . 1 1 3 3 PRO HB3 H 1 1.96 0.005 . 2 . . . A 3 PRO HB3 . 19759 1 15 . 1 1 3 3 PRO HG2 H 1 2.04 0.005 . 2 . . . A 3 PRO HG2 . 19759 1 16 . 1 1 3 3 PRO HG3 H 1 2.04 0.005 . 2 . . . A 3 PRO HG3 . 19759 1 17 . 1 1 3 3 PRO HD2 H 1 3.83 0.005 . 2 . . . A 3 PRO HD2 . 19759 1 18 . 1 1 3 3 PRO HD3 H 1 3.65 0.005 . 2 . . . A 3 PRO HD3 . 19759 1 19 . 1 1 3 3 PRO CA C 13 62.77 0.03 . 1 . . . A 3 PRO CA . 19759 1 20 . 1 1 3 3 PRO CB C 13 32.12 0.03 . 1 . . . A 3 PRO CB . 19759 1 21 . 1 1 3 3 PRO CG C 13 27.37 0.03 . 1 . . . A 3 PRO CG . 19759 1 22 . 1 1 3 3 PRO CD C 13 50.43 0.03 . 1 . . . A 3 PRO CD . 19759 1 23 . 1 1 4 4 THR H H 1 8.71 0.005 . 1 . . . A 4 THR H . 19759 1 24 . 1 1 4 4 THR HA H 1 4.71 0.005 . 1 . . . A 4 THR HA . 19759 1 25 . 1 1 4 4 THR HB H 1 4.41 0.005 . 1 . . . A 4 THR HB . 19759 1 26 . 1 1 4 4 THR HG21 H 1 1.34 0.005 . 1 . . . A 4 THR HG21 . 19759 1 27 . 1 1 4 4 THR HG22 H 1 1.34 0.005 . 1 . . . A 4 THR HG22 . 19759 1 28 . 1 1 4 4 THR HG23 H 1 1.34 0.005 . 1 . . . A 4 THR HG23 . 19759 1 29 . 1 1 4 4 THR CA C 13 59.90 0.03 . 1 . . . A 4 THR CA . 19759 1 30 . 1 1 4 4 THR CB C 13 79.32 0.03 . 1 . . . A 4 THR CB . 19759 1 31 . 1 1 4 4 THR CG2 C 13 21.26 0.03 . 1 . . . A 4 THR CG2 . 19759 1 32 . 1 1 4 4 THR N N 15 113.20 0.05 . 1 . . . A 4 THR N . 19759 1 33 . 1 1 5 5 THR H H 1 8.91 0.005 . 1 . . . A 5 THR H . 19759 1 34 . 1 1 5 5 THR HA H 1 4.79 0.005 . 1 . . . A 5 THR HA . 19759 1 35 . 1 1 5 5 THR HB H 1 4.45 0.005 . 1 . . . A 5 THR HB . 19759 1 36 . 1 1 5 5 THR HG21 H 1 1.26 0.005 . 1 . . . A 5 THR HG21 . 19759 1 37 . 1 1 5 5 THR HG22 H 1 1.26 0.005 . 1 . . . A 5 THR HG22 . 19759 1 38 . 1 1 5 5 THR HG23 H 1 1.26 0.005 . 1 . . . A 5 THR HG23 . 19759 1 39 . 1 1 5 5 THR CA C 13 59.28 0.03 . 1 . . . A 5 THR CA . 19759 1 40 . 1 1 5 5 THR CB C 13 80.09 0.03 . 1 . . . A 5 THR CB . 19759 1 41 . 1 1 5 5 THR CG2 C 13 21.37 0.03 . 1 . . . A 5 THR CG2 . 19759 1 42 . 1 1 5 5 THR N N 15 111.80 0.05 . 1 . . . A 5 THR N . 19759 1 43 . 1 1 6 6 THR H H 1 8.94 0.005 . 1 . . . A 6 THR H . 19759 1 44 . 1 1 6 6 THR HA H 1 4.75 0.005 . 1 . . . A 6 THR HA . 19759 1 45 . 1 1 6 6 THR HB H 1 4.42 0.005 . 1 . . . A 6 THR HB . 19759 1 46 . 1 1 6 6 THR HG21 H 1 1.22 0.005 . 1 . . . A 6 THR HG21 . 19759 1 47 . 1 1 6 6 THR HG22 H 1 1.22 0.005 . 1 . . . A 6 THR HG22 . 19759 1 48 . 1 1 6 6 THR HG23 H 1 1.22 0.005 . 1 . . . A 6 THR HG23 . 19759 1 49 . 1 1 6 6 THR CA C 13 59.27 0.03 . 1 . . . A 6 THR CA . 19759 1 50 . 1 1 6 6 THR CB C 13 80.72 0.03 . 1 . . . A 6 THR CB . 19759 1 51 . 1 1 6 6 THR CG2 C 13 21.42 0.03 . 1 . . . A 6 THR CG2 . 19759 1 52 . 1 1 6 6 THR N N 15 110.60 0.05 . 1 . . . A 6 THR N . 19759 1 53 . 1 1 7 7 THR H H 1 8.88 0.005 . 1 . . . A 7 THR H . 19759 1 54 . 1 1 7 7 THR HA H 1 4.53 0.005 . 1 . . . A 7 THR HA . 19759 1 55 . 1 1 7 7 THR HB H 1 4.28 0.005 . 1 . . . A 7 THR HB . 19759 1 56 . 1 1 7 7 THR HG21 H 1 1.21 0.005 . 1 . . . A 7 THR HG21 . 19759 1 57 . 1 1 7 7 THR HG22 H 1 1.21 0.005 . 1 . . . A 7 THR HG22 . 19759 1 58 . 1 1 7 7 THR HG23 H 1 1.21 0.005 . 1 . . . A 7 THR HG23 . 19759 1 59 . 1 1 7 7 THR CA C 13 59.22 0.03 . 1 . . . A 7 THR CA . 19759 1 60 . 1 1 7 7 THR CB C 13 79.40 0.03 . 1 . . . A 7 THR CB . 19759 1 61 . 1 1 7 7 THR CG2 C 13 21.53 0.03 . 1 . . . A 7 THR CG2 . 19759 1 62 . 1 1 7 7 THR N N 15 109.80 0.05 . 1 . . . A 7 THR N . 19759 1 63 . 1 1 8 8 LYS H H 1 8.46 0.005 . 1 . . . A 8 LYS H . 19759 1 64 . 1 1 8 8 LYS HA H 1 4.24 0.005 . 1 . . . A 8 LYS HA . 19759 1 65 . 1 1 8 8 LYS HB2 H 1 1.72 0.005 . 2 . . . A 8 LYS HB2 . 19759 1 66 . 1 1 8 8 LYS HB3 H 1 1.70 0.005 . 2 . . . A 8 LYS HB3 . 19759 1 67 . 1 1 8 8 LYS HG2 H 1 1.43 0.005 . 2 . . . A 8 LYS HG2 . 19759 1 68 . 1 1 8 8 LYS HG3 H 1 1.43 0.005 . 2 . . . A 8 LYS HG3 . 19759 1 69 . 1 1 8 8 LYS HD2 H 1 1.70 0.005 . 2 . . . A 8 LYS HD2 . 19759 1 70 . 1 1 8 8 LYS HD3 H 1 1.70 0.005 . 2 . . . A 8 LYS HD3 . 19759 1 71 . 1 1 8 8 LYS HE2 H 1 3.02 0.005 . 2 . . . A 8 LYS HE2 . 19759 1 72 . 1 1 8 8 LYS HE3 H 1 3.02 0.005 . 2 . . . A 8 LYS HE3 . 19759 1 73 . 1 1 8 8 LYS CA C 13 55.34 0.03 . 1 . . . A 8 LYS CA . 19759 1 74 . 1 1 8 8 LYS CB C 13 33.94 0.03 . 1 . . . A 8 LYS CB . 19759 1 75 . 1 1 8 8 LYS CG C 13 24.73 0.03 . 1 . . . A 8 LYS CG . 19759 1 76 . 1 1 8 8 LYS CD C 13 29.18 0.03 . 1 . . . A 8 LYS CD . 19759 1 77 . 1 1 8 8 LYS CE C 13 41.83 0.03 . 1 . . . A 8 LYS CE . 19759 1 78 . 1 1 8 8 LYS N N 15 119.60 0.05 . 1 . . . A 8 LYS N . 19759 1 79 . 1 1 9 9 LYS H H 1 8.50 0.005 . 1 . . . A 9 LYS H . 19759 1 80 . 1 1 9 9 LYS HA H 1 4.40 0.005 . 1 . . . A 9 LYS HA . 19759 1 81 . 1 1 9 9 LYS HB2 H 1 1.79 0.005 . 2 . . . A 9 LYS HB2 . 19759 1 82 . 1 1 9 9 LYS HB3 H 1 1.79 0.005 . 2 . . . A 9 LYS HB3 . 19759 1 83 . 1 1 9 9 LYS HG2 H 1 1.52 0.005 . 2 . . . A 9 LYS HG2 . 19759 1 84 . 1 1 9 9 LYS HG3 H 1 1.52 0.005 . 2 . . . A 9 LYS HG3 . 19759 1 85 . 1 1 9 9 LYS HD2 H 1 1.72 0.005 . 2 . . . A 9 LYS HD2 . 19759 1 86 . 1 1 9 9 LYS HD3 H 1 1.72 0.005 . 2 . . . A 9 LYS HD3 . 19759 1 87 . 1 1 9 9 LYS HE2 H 1 3.02 0.005 . 2 . . . A 9 LYS HE2 . 19759 1 88 . 1 1 9 9 LYS HE3 H 1 3.02 0.005 . 2 . . . A 9 LYS HE3 . 19759 1 89 . 1 1 9 9 LYS CA C 13 54.57 0.03 . 1 . . . A 9 LYS CA . 19759 1 90 . 1 1 9 9 LYS CB C 13 32.58 0.03 . 1 . . . A 9 LYS CB . 19759 1 91 . 1 1 9 9 LYS CG C 13 24.41 0.03 . 1 . . . A 9 LYS CG . 19759 1 92 . 1 1 9 9 LYS CD C 13 29.42 0.03 . 1 . . . A 9 LYS CD . 19759 1 93 . 1 1 9 9 LYS CE C 13 41.83 0.03 . 1 . . . A 9 LYS CE . 19759 1 94 . 1 1 9 9 LYS N N 15 124.60 0.05 . 1 . . . A 9 LYS N . 19759 1 95 . 1 1 10 10 PRO HA H 1 4.36 0.005 . 1 . . . A 10 PRO HA . 19759 1 96 . 1 1 10 10 PRO HB2 H 1 2.32 0.005 . 2 . . . A 10 PRO HB2 . 19759 1 97 . 1 1 10 10 PRO HB3 H 1 1.92 0.005 . 2 . . . A 10 PRO HB3 . 19759 1 98 . 1 1 10 10 PRO HG2 H 1 2.06 0.005 . 2 . . . A 10 PRO HG2 . 19759 1 99 . 1 1 10 10 PRO HG3 H 1 2.04 0.005 . 2 . . . A 10 PRO HG3 . 19759 1 100 . 1 1 10 10 PRO HD2 H 1 3.93 0.005 . 2 . . . A 10 PRO HD2 . 19759 1 101 . 1 1 10 10 PRO HD3 H 1 3.64 0.005 . 2 . . . A 10 PRO HD3 . 19759 1 102 . 1 1 10 10 PRO CA C 13 63.05 0.03 . 1 . . . A 10 PRO CA . 19759 1 103 . 1 1 10 10 PRO CB C 13 32.33 0.03 . 1 . . . A 10 PRO CB . 19759 1 104 . 1 1 10 10 PRO CG C 13 27.48 0.03 . 1 . . . A 10 PRO CG . 19759 1 105 . 1 1 10 10 PRO CD C 13 51.02 0.03 . 1 . . . A 10 PRO CD . 19759 1 106 . 2 2 1 1 A2G C1 C 13 101.67 0.03 . 1 . . . A 101 A2G C1 . 19759 1 107 . 2 2 1 1 A2G C2 C 13 52.47 0.03 . 1 . . . A 101 A2G C2 . 19759 1 108 . 2 2 1 1 A2G C3 C 13 70.92 0.03 . 1 . . . A 101 A2G C3 . 19759 1 109 . 2 2 1 1 A2G C4 C 13 71.22 0.03 . 1 . . . A 101 A2G C4 . 19759 1 110 . 2 2 1 1 A2G C5 C 13 74.12 0.03 . 1 . . . A 101 A2G C5 . 19759 1 111 . 2 2 1 1 A2G C6 C 13 64.10 0.03 . 1 . . . A 101 A2G C6 . 19759 1 112 . 2 2 1 1 A2G C8 C 13 25.18 0.03 . 1 . . . A 101 A2G C8 . 19759 1 113 . 2 2 1 1 A2G H1 H 1 4.74 0.005 . 1 . . . A 101 A2G H1 . 19759 1 114 . 2 2 1 1 A2G H14 H 1 3.73 0.005 . 2 . . . A 101 A2G H14 . 19759 1 115 . 2 2 1 1 A2G H2 H 1 4.03 0.005 . 1 . . . A 101 A2G H2 . 19759 1 116 . 2 2 1 1 A2G H3 H 1 3.89 0.005 . 1 . . . A 101 A2G H3 . 19759 1 117 . 2 2 1 1 A2G H4 H 1 3.96 0.005 . 1 . . . A 101 A2G H4 . 19759 1 118 . 2 2 1 1 A2G H5 H 1 4.05 0.005 . 1 . . . A 101 A2G H5 . 19759 1 119 . 2 2 1 1 A2G H6 H 1 3.73 0.005 . 2 . . . A 101 A2G H6 . 19759 1 120 . 2 2 1 1 A2G H8 H 1 2.05 0.005 . 2 . . . A 101 A2G H8 . 19759 1 121 . 2 2 1 1 A2G H8A H 1 2.05 0.005 . 2 . . . A 101 A2G H8A . 19759 1 122 . 2 2 1 1 A2G H8B H 1 2.05 0.005 . 2 . . . A 101 A2G H8B . 19759 1 123 . 2 2 1 1 A2G HN2 H 1 7.75 0.005 . 1 . . . A 101 A2G HN2 . 19759 1 124 . 2 2 1 1 A2G N2 N 15 122.00 0.05 . 1 . . . A 101 A2G N2 . 19759 1 125 . 2 2 2 2 A2G C1 C 13 101.86 0.03 . 1 . . . A 102 A2G C1 . 19759 1 126 . 2 2 2 2 A2G C2 C 13 52.33 0.03 . 1 . . . A 102 A2G C2 . 19759 1 127 . 2 2 2 2 A2G C3 C 13 70.90 0.03 . 1 . . . A 102 A2G C3 . 19759 1 128 . 2 2 2 2 A2G C4 C 13 71.20 0.03 . 1 . . . A 102 A2G C4 . 19759 1 129 . 2 2 2 2 A2G C5 C 13 74.00 0.03 . 1 . . . A 102 A2G C5 . 19759 1 130 . 2 2 2 2 A2G C6 C 13 64.10 0.03 . 1 . . . A 102 A2G C6 . 19759 1 131 . 2 2 2 2 A2G C8 C 13 25.17 0.03 . 1 . . . A 102 A2G C8 . 19759 1 132 . 2 2 2 2 A2G H1 H 1 4.71 0.005 . 1 . . . A 102 A2G H1 . 19759 1 133 . 2 2 2 2 A2G H14 H 1 3.73 0.005 . 2 . . . A 102 A2G H14 . 19759 1 134 . 2 2 2 2 A2G H2 H 1 4.01 0.005 . 1 . . . A 102 A2G H2 . 19759 1 135 . 2 2 2 2 A2G H3 H 1 3.88 0.005 . 1 . . . A 102 A2G H3 . 19759 1 136 . 2 2 2 2 A2G H4 H 1 3.94 0.005 . 1 . . . A 102 A2G H4 . 19759 1 137 . 2 2 2 2 A2G H5 H 1 4.00 0.005 . 1 . . . A 102 A2G H5 . 19759 1 138 . 2 2 2 2 A2G H6 H 1 3.73 0.005 . 2 . . . A 102 A2G H6 . 19759 1 139 . 2 2 2 2 A2G H8 H 1 2.04 0.005 . 2 . . . A 102 A2G H8 . 19759 1 140 . 2 2 2 2 A2G H8A H 1 2.04 0.005 . 2 . . . A 102 A2G H8A . 19759 1 141 . 2 2 2 2 A2G H8B H 1 2.04 0.005 . 2 . . . A 102 A2G H8B . 19759 1 142 . 2 2 2 2 A2G HN2 H 1 7.67 0.005 . 1 . . . A 102 A2G HN2 . 19759 1 143 . 2 2 2 2 A2G N2 N 15 121.90 0.05 . 1 . . . A 102 A2G N2 . 19759 1 144 . 2 2 3 3 A2G C1 C 13 102.18 0.03 . 1 . . . A 103 A2G C1 . 19759 1 145 . 2 2 3 3 A2G C2 C 13 52.34 0.03 . 1 . . . A 103 A2G C2 . 19759 1 146 . 2 2 3 3 A2G C3 C 13 70.88 0.03 . 1 . . . A 103 A2G C3 . 19759 1 147 . 2 2 3 3 A2G C4 C 13 71.05 0.03 . 1 . . . A 103 A2G C4 . 19759 1 148 . 2 2 3 3 A2G C5 C 13 74.00 0.03 . 1 . . . A 103 A2G C5 . 19759 1 149 . 2 2 3 3 A2G C6 C 13 64.10 0.03 . 1 . . . A 103 A2G C6 . 19759 1 150 . 2 2 3 3 A2G C8 C 13 25.15 0.03 . 1 . . . A 103 A2G C8 . 19759 1 151 . 2 2 3 3 A2G H1 H 1 4.82 0.005 . 1 . . . A 103 A2G H1 . 19759 1 152 . 2 2 3 3 A2G H14 H 1 3.73 0.005 . 2 . . . A 103 A2G H14 . 19759 1 153 . 2 2 3 3 A2G H2 H 1 4.09 0.005 . 1 . . . A 103 A2G H2 . 19759 1 154 . 2 2 3 3 A2G H3 H 1 3.87 0.005 . 1 . . . A 103 A2G H3 . 19759 1 155 . 2 2 3 3 A2G H4 H 1 3.99 0.005 . 1 . . . A 103 A2G H4 . 19759 1 156 . 2 2 3 3 A2G H5 H 1 4.00 0.005 . 1 . . . A 103 A2G H5 . 19759 1 157 . 2 2 3 3 A2G H6 H 1 3.73 0.005 . 2 . . . A 103 A2G H6 . 19759 1 158 . 2 2 3 3 A2G H8 H 1 2.03 0.005 . 2 . . . A 103 A2G H8 . 19759 1 159 . 2 2 3 3 A2G H8A H 1 2.03 0.005 . 2 . . . A 103 A2G H8A . 19759 1 160 . 2 2 3 3 A2G H8B H 1 2.03 0.005 . 2 . . . A 103 A2G H8B . 19759 1 161 . 2 2 3 3 A2G HN2 H 1 7.49 0.005 . 1 . . . A 103 A2G HN2 . 19759 1 162 . 2 2 3 3 A2G N2 N 15 121.90 0.05 . 1 . . . A 103 A2G N2 . 19759 1 163 . 2 2 4 4 A2G C1 C 13 101.61 0.03 . 1 . . . A 104 A2G C1 . 19759 1 164 . 2 2 4 4 A2G C2 C 13 52.21 0.03 . 1 . . . A 104 A2G C2 . 19759 1 165 . 2 2 4 4 A2G C3 C 13 70.87 0.03 . 1 . . . A 104 A2G C3 . 19759 1 166 . 2 2 4 4 A2G C4 C 13 71.10 0.03 . 1 . . . A 104 A2G C4 . 19759 1 167 . 2 2 4 4 A2G C5 C 13 74.00 0.03 . 1 . . . A 104 A2G C5 . 19759 1 168 . 2 2 4 4 A2G C6 C 13 64.10 0.03 . 1 . . . A 104 A2G C6 . 19759 1 169 . 2 2 4 4 A2G C8 C 13 25.20 0.03 . 1 . . . A 104 A2G C8 . 19759 1 170 . 2 2 4 4 A2G H1 H 1 4.85 0.005 . 1 . . . A 104 A2G H1 . 19759 1 171 . 2 2 4 4 A2G H14 H 1 3.73 0.005 . 2 . . . A 104 A2G H14 . 19759 1 172 . 2 2 4 4 A2G H2 H 1 4.09 0.005 . 1 . . . A 104 A2G H2 . 19759 1 173 . 2 2 4 4 A2G H3 H 1 3.86 0.005 . 1 . . . A 104 A2G H3 . 19759 1 174 . 2 2 4 4 A2G H4 H 1 3.98 0.005 . 1 . . . A 104 A2G H4 . 19759 1 175 . 2 2 4 4 A2G H5 H 1 4.00 0.005 . 1 . . . A 104 A2G H5 . 19759 1 176 . 2 2 4 4 A2G H6 H 1 3.73 0.005 . 2 . . . A 104 A2G H6 . 19759 1 177 . 2 2 4 4 A2G H8 H 1 2.06 0.005 . 2 . . . A 104 A2G H8 . 19759 1 178 . 2 2 4 4 A2G H8A H 1 2.06 0.005 . 2 . . . A 104 A2G H8A . 19759 1 179 . 2 2 4 4 A2G H8B H 1 2.06 0.005 . 2 . . . A 104 A2G H8B . 19759 1 180 . 2 2 4 4 A2G HN2 H 1 7.61 0.005 . 1 . . . A 104 A2G HN2 . 19759 1 181 . 2 2 4 4 A2G N2 N 15 121.80 0.05 . 1 . . . A 104 A2G N2 . 19759 1 stop_ save_