data_17869 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17869 _Entry.Title ; Tri-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-18 _Entry.Accession_date 2011-08-18 _Entry.Last_release_date . _Entry.Original_release_date . _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 . _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 Andrew Borgert . . . 17869 2 Jamie Heimburg-Molinaro . . . 17869 3 Yi Lasanajak . . . 17869 4 Tongzhong Ju . . . 17869 5 Mian Liu . . . 17869 6 Pamela Thompson . . . 17869 7 Govind Ragupathi . . . 17869 8 George Barany . . . 17869 9 Richard Cummings . . . 17869 10 David Smith . . . 17869 11 David Live . . . 17869 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' . 17869 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID glycoprotein . 17869 glycosylation . 17869 MUC2 . 17869 mucin . 17869 'Tn antigen' . 17869 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17869 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 17869 '15N chemical shifts' 8 17869 '1H chemical shifts' 86 17869 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 2 . . 2012-06-29 2011-08-18 update BMRB 'update entry citation' 17869 1 . . 2012-03-27 2011-08-18 original author 'original release' 17869 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17868 'Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17869 BMRB 17870 'Di-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17869 BMRB 17872 'Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17869 BMRB 17873 'Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17869 BMRB 17874 'Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17869 BMRB 17875 'Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17869 PDB 2LHW 'BMRB Entry Tracking System' 17869 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17869 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22444368 _Citation.Full_citation . _Citation.Title 'Deciphering structural elements of mucin glycoprotein recognition.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 7 _Citation.Journal_issue 6 _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 1031 _Citation.Page_last 1039 _Citation.Year 2012 _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 . . . 17869 1 2 Jamie Heimburg-Molinaro . . . 17869 1 3 Xuezheng Song . . . 17869 1 4 Yi Lasanajak . . . 17869 1 5 Tongzhong Ju . . . 17869 1 6 Mian Liu . . . 17869 1 7 Pamela Thompson . . . 17869 1 8 Govind Ragupathi . . . 17869 1 9 George Barany . . . 17869 1 10 David Smith . F. . 17869 1 11 Richard Cummings . D. . 17869 1 12 David Live . . . 17869 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17869 _Assembly.ID 1 _Assembly.Name 'MUC2_Mucin_Domain_Peptide, SUGAR (3-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 MUC2_Mucin_Domain_Peptide 1 $MUC2_Mucin_Domain_Peptide A . yes native no no . . . 17869 1 2 'SUGAR (3-MER), 1' 2 $A2G B . yes native no no . . . 17869 1 3 'SUGAR (3-MER), 2' 2 $A2G C . yes native no no . . . 17869 1 4 'SUGAR (3-MER), 3' 2 $A2G D . yes native no no . . . 17869 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MUC2_Mucin_Domain_Peptide _Entity.Sf_category entity _Entity.Sf_framecode MUC2_Mucin_Domain_Peptide _Entity.Entry_ID 17869 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MUC2_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 XPTTTPLKX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Sugar (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE) Groups alpha-O linked to all THRs' _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 9 _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 781.948 _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 1 ACE . 17869 1 2 2 PRO . 17869 1 3 3 THR . 17869 1 4 4 THR . 17869 1 5 5 THR . 17869 1 6 6 PRO . 17869 1 7 7 LEU . 17869 1 8 8 LYS . 17869 1 9 9 NH2 . 17869 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 17869 1 . PRO 2 2 17869 1 . THR 3 3 17869 1 . THR 4 4 17869 1 . THR 5 5 17869 1 . PRO 6 6 17869 1 . LEU 7 7 17869 1 . LYS 8 8 17869 1 . NH2 9 9 17869 1 stop_ save_ save_A2G _Entity.Sf_category entity _Entity.Sf_framecode A2G _Entity.Entry_ID 17869 _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 . 17869 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 17869 _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 $MUC2_Mucin_Domain_Peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17869 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 17869 _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 $MUC2_Mucin_Domain_Peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthesized via solid phase peptide synthesis' . . 17869 1 2 2 $A2G . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17869 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 17869 _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 Aug 25 10:53:14 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 17869 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 17869 ACE CC=O SMILES_CANONICAL CACTVS 3.341 17869 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17869 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 17869 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 17869 ACE O=CC SMILES ACDLabs 10.04 17869 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 17869 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17869 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 . 17869 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 17869 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 17869 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 17869 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 17869 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 17869 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 17869 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 . 17869 ACE 2 . SING C CH3 no N 2 . 17869 ACE 3 . SING C H no N 3 . 17869 ACE 4 . SING CH3 H1 no N 4 . 17869 ACE 5 . SING CH3 H2 no N 5 . 17869 ACE 6 . SING CH3 H3 no N 6 . 17869 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 17869 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _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 . _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 '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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Aug 25 10:51:49 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 InChI=1/H3N/h1H3 InChI InChI 1.02b 17869 NH2 N SMILES ACDLabs 10.04 17869 NH2 [NH2] SMILES CACTVS 3.341 17869 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 17869 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 17869 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17869 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 17869 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 17869 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17869 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 17869 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 17869 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 17869 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 . 17869 NH2 2 . SING N HN2 no N 2 . 17869 NH2 stop_ save_ save_chem_comp_A2G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A2G _Chem_comp.Entry_ID 17869 _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 Aug 25 10:48:35 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 17869 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 17869 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 17869 A2G CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 17869 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 17869 A2G O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 17869 A2G OVRNDRQMDRJTHS-CBQIKETKSA-N InChIKey InChI 1.03 17869 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 17869 A2G N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17869 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 . 17869 A2G C1 . C1 . . C . . S 0 . . . . no no . . . . -5.734 . 10.437 . 77.081 . 0.092 -1.175 -0.005 2 . 17869 A2G O1 . O1 . . O . . N 0 . . . . no yes . . . . -7.066 . 10.103 . 76.864 . 0.084 -1.632 1.349 3 . 17869 A2G C2 . C2 . . C . . R 0 . . . . no no . . . . -4.970 . 9.427 . 77.919 . 0.798 0.181 -0.082 4 . 17869 A2G N2 . N2 . . N . . N 0 . . . . no no . . . . -5.227 . 8.059 . 77.552 . 2.158 0.055 0.449 5 . 17869 A2G C3 . C3 . . C . . R 0 . . . . no no . . . . -5.269 . 9.590 . 79.411 . 0.016 1.203 0.749 6 . 17869 A2G O3 . O3 . . O . . N 0 . . . . no no . . . . -4.423 . 8.760 . 80.199 . 0.627 2.489 0.624 7 . 17869 A2G C4 . C4 . . C . . R 0 . . . . no no . . . . -5.097 . 10.998 . 79.898 . -1.425 1.268 0.234 8 . 17869 A2G O4 . O4 . . O . . N 0 . . . . no no . . . . -3.702 . 11.231 . 80.050 . -1.428 1.730 -1.118 9 . 17869 A2G C5 . C5 . . C . . R 0 . . . . no no . . . . -5.779 . 12.014 . 78.997 . -2.045 -0.130 0.298 10 . 17869 A2G C6 . C6 . . C . . N 0 . . . . no no . . . . -5.250 . 13.419 . 79.214 . -3.465 -0.085 -0.271 11 . 17869 A2G O6 . O6 . . O . . N 0 . . . . no no . . . . -6.015 . 14.280 . 80.023 . -4.085 -1.362 -0.105 12 . 17869 A2G C7 . C7 . . C . . N 0 . . . . no no . . . . -4.545 . 7.133 . 76.933 . 3.158 -0.365 -0.351 13 . 17869 A2G O7 . O7 . . O . . N 0 . . . . no no . . . . -3.358 . 7.160 . 76.598 . 2.932 -0.639 -1.511 14 . 17869 A2G C8 . C8 . . C . . N 0 . . . . no no . . . . -5.417 . 5.932 . 76.619 . 4.556 -0.494 0.195 15 . 17869 A2G H1 . H1 . . H . . N 0 . . . . no no . . . . -5.259 . 10.414 . 76.089 . 0.620 -1.896 -0.629 16 . 17869 A2G HO1 . HO1 . . H . . N 0 . . . . no yes . . . . -7.119 . 9.224 . 76.508 . -0.350 -2.488 1.472 17 . 17869 A2G H2 . H2 . . H . . N 0 . . . . no no . . . . -3.911 . 9.643 . 77.716 . 0.841 0.511 -1.120 18 . 17869 A2G HN2 . HN2 . . H . . N 0 . . . . no no . . . . -6.134 . 7.747 . 77.835 . 2.338 0.275 1.377 19 . 17869 A2G H3 . H3 . . H . . N 0 . . . . no no . . . . -6.324 . 9.299 . 79.524 . 0.016 0.898 1.796 20 . 17869 A2G HO3 . HO3 . . H . . N 0 . . . . no no . . . . -4.629 . 8.880 . 81.119 . 0.183 3.186 1.125 21 . 17869 A2G H4 . H4 . . H . . N 0 . . . . no no . . . . -5.597 . 11.126 . 80.870 . -2.003 1.953 0.854 22 . 17869 A2G HO4 . HO4 . . H . . N 0 . . . . no no . . . . -3.560 . 12.118 . 80.359 . -2.310 1.796 -1.510 23 . 17869 A2G H5 . H5 . . H . . N 0 . . . . no no . . . . -6.840 . 11.931 . 79.275 . -2.079 -0.465 1.335 24 . 17869 A2G H6 . H6 . . H . . N 0 . . . . no no . . . . -4.265 . 13.320 . 79.694 . -4.044 0.671 0.258 25 . 17869 A2G H8 . H8 . . H . . N 0 . . . . no no . . . . -4.822 . 5.176 . 76.086 . 4.564 -0.206 1.247 26 . 17869 A2G H8A . H8A . . H . . N 0 . . . . no no . . . . -5.801 . 5.503 . 77.556 . 4.890 -1.527 0.099 27 . 17869 A2G H8B . H8B . . H . . N 0 . . . . no no . . . . -6.261 . 6.247 . 75.987 . 5.227 0.158 -0.365 28 . 17869 A2G H14 . H14 . . H . . N 0 . . . . no no . . . . -5.178 . 13.891 . 78.223 . -3.424 0.164 -1.331 29 . 17869 A2G H15 . H15 . . H . . N 0 . . . . no no . . . . -5.584 . 15.125 . 80.083 . -4.989 -1.407 -0.444 30 . 17869 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 . 17869 A2G 2 . SING C1 O no N 2 . 17869 A2G 3 . SING C1 C2 no N 3 . 17869 A2G 4 . SING C1 H1 no N 4 . 17869 A2G 5 . SING O1 C1 no N 5 . 17869 A2G 6 . SING O1 HO1 no N 6 . 17869 A2G 7 . SING C2 C3 no N 7 . 17869 A2G 8 . SING C2 H2 no N 8 . 17869 A2G 9 . SING N2 C2 no N 9 . 17869 A2G 10 . SING N2 HN2 no N 10 . 17869 A2G 11 . SING C3 C4 no N 11 . 17869 A2G 12 . SING C3 O3 no N 12 . 17869 A2G 13 . SING C3 H3 no N 13 . 17869 A2G 14 . SING O3 HO3 no N 14 . 17869 A2G 15 . SING C4 O4 no N 15 . 17869 A2G 16 . SING C4 H4 no N 16 . 17869 A2G 17 . SING O4 HO4 no N 17 . 17869 A2G 18 . SING C5 C4 no N 18 . 17869 A2G 19 . SING C5 C6 no N 19 . 17869 A2G 20 . SING C5 H5 no N 20 . 17869 A2G 21 . SING C6 O6 no N 21 . 17869 A2G 22 . SING C6 H6 no N 22 . 17869 A2G 23 . SING C7 N2 no N 23 . 17869 A2G 24 . DOUB O7 C7 no N 24 . 17869 A2G 25 . SING C8 C7 no N 25 . 17869 A2G 26 . SING C8 H8 no N 26 . 17869 A2G 27 . SING C8 H8A no N 27 . 17869 A2G 28 . SING C8 H8B no N 28 . 17869 A2G 29 . SING C6 H14 no N 29 . 17869 A2G 30 . SING O6 H15 no N 30 . 17869 A2G stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_h2o _Sample.Sf_category sample _Sample.Sf_framecode sample_h2o _Sample.Entry_ID 17869 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'MUC2 Mucin Domain Peptide' 'natural abundance' . . 1 $MUC2_Mucin_Domain_Peptide . . . 2 10 mM . . . . 17869 1 2 'SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)' 'natural abundance' . . 2 $A2G . . . 2 10 mM . . . . 17869 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17869 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17869 1 stop_ save_ save_sample_d2o _Sample.Sf_category sample _Sample.Sf_framecode sample_d2o _Sample.Entry_ID 17869 _Sample.ID 2 _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 'MUC2 Mucin Domain Peptide' 'natural abundance' . . 1 $MUC2_Mucin_Domain_Peptide . . . 2 10 mM . . . . 17869 2 2 'SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)' 'natural abundance' . . 2 $A2G . . . 2 10 mM . . . . 17869 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17869 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 17869 _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 17869 1 pH 4.5 . pH 17869 1 pressure 1 . atm 17869 1 temperature 273 . K 17869 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17869 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 17869 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17869 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 17869 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'University of Minnesota 600' _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 17869 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'University of Minnesota 800' _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 17869 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Univeristy of Georgia 900' _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 17869 _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 'University of Minnesota 600' . . 17869 1 2 spectrometer_2 Varian INOVA . 800 'University of Minnesota 800' . . 17869 1 3 spectrometer_3 Varian INOVA . 900 'Univeristy of Georgia 900' . . 17869 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 17869 _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_h2o isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17869 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_d2o isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17869 1 3 '3D TOCSY-NOESY' no . . . . . . . . . . 1 $sample_h2o isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17869 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_h2o isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17869 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_h2o isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17869 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_h2o isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17869 1 7 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_h2o isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17869 1 8 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_d2o isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17869 1 9 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_h2o isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17869 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 17869 _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 0.251449530 . . . . . . . . . 17869 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17869 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . . . . . . . 17869 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 17869 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '2D 1H-15N HSQC' . . . 17869 1 5 '2D 1H-13C HSQC' . . . 17869 1 6 '2D 1H-1H TOCSY' . . . 17869 1 7 '2D 1H-1H COSY' . . . 17869 1 8 '2D 1H-1H COSY' . . . 17869 1 9 '2D 1H-13C HMBC' . . . 17869 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 4.57 .005 . 1 . . . A 2 PRO HA . 17869 1 2 . 1 1 2 2 PRO HB2 H 1 2.32 .005 . 2 . . . A 2 PRO HB2 . 17869 1 3 . 1 1 2 2 PRO HB3 H 1 1.95 .005 . 2 . . . A 2 PRO HB3 . 17869 1 4 . 1 1 2 2 PRO HG2 H 1 1.99 .005 . 2 . . . A 2 PRO HG2 . 17869 1 5 . 1 1 2 2 PRO HG3 H 1 1.99 .005 . 2 . . . A 2 PRO HG3 . 17869 1 6 . 1 1 2 2 PRO HD2 H 1 3.64 .005 . 2 . . . A 2 PRO HD2 . 17869 1 7 . 1 1 2 2 PRO HD3 H 1 3.64 .005 . 2 . . . A 2 PRO HD3 . 17869 1 8 . 1 1 2 2 PRO CA C 13 62.59 .005 . 1 . . . A 2 PRO CA . 17869 1 9 . 1 1 2 2 PRO CB C 13 32.63 .005 . 1 . . . A 2 PRO CB . 17869 1 10 . 1 1 2 2 PRO CG C 13 27.21 .005 . 1 . . . A 2 PRO CG . 17869 1 11 . 1 1 2 2 PRO CD C 13 51.49 .005 . 1 . . . A 2 PRO CD . 17869 1 12 . 1 1 3 3 THR H H 1 8.59 .005 . 1 . . . A 3 THR H . 17869 1 13 . 1 1 3 3 THR HA H 1 4.72 .005 . 1 . . . A 3 THR HA . 17869 1 14 . 1 1 3 3 THR HB H 1 4.37 .005 . 1 . . . A 3 THR HB . 17869 1 15 . 1 1 3 3 THR HG21 H 1 1.32 .005 . 1 . . . A 3 THR HG21 . 17869 1 16 . 1 1 3 3 THR HG22 H 1 1.32 .005 . 1 . . . A 3 THR HG22 . 17869 1 17 . 1 1 3 3 THR HG23 H 1 1.32 .005 . 1 . . . A 3 THR HG23 . 17869 1 18 . 1 1 3 3 THR CA C 13 59.97 .005 . 1 . . . A 3 THR CA . 17869 1 19 . 1 1 3 3 THR CB C 13 79.75 .005 . 1 . . . A 3 THR CB . 17869 1 20 . 1 1 3 3 THR CG2 C 13 21.21 .005 . 1 . . . A 3 THR CG2 . 17869 1 21 . 1 1 3 3 THR N N 15 113.70 .005 . 1 . . . A 3 THR N . 17869 1 22 . 1 1 4 4 THR H H 1 8.78 .005 . 1 . . . A 4 THR H . 17869 1 23 . 1 1 4 4 THR HA H 1 4.78 .005 . 1 . . . A 4 THR HA . 17869 1 24 . 1 1 4 4 THR HB H 1 4.35 .005 . 1 . . . A 4 THR HB . 17869 1 25 . 1 1 4 4 THR HG21 H 1 1.24 .005 . 1 . . . A 4 THR HG21 . 17869 1 26 . 1 1 4 4 THR HG22 H 1 1.24 .005 . 1 . . . A 4 THR HG22 . 17869 1 27 . 1 1 4 4 THR HG23 H 1 1.24 .005 . 1 . . . A 4 THR HG23 . 17869 1 28 . 1 1 4 4 THR CA C 13 59.33 .005 . 1 . . . A 4 THR CA . 17869 1 29 . 1 1 4 4 THR CB C 13 80.03 .005 . 1 . . . A 4 THR CB . 17869 1 30 . 1 1 4 4 THR CG2 C 13 21.38 .005 . 1 . . . A 4 THR CG2 . 17869 1 31 . 1 1 4 4 THR N N 15 112.80 .005 . 1 . . . A 4 THR N . 17869 1 32 . 1 1 5 5 THR H H 1 8.69 .005 . 1 . . . A 5 THR H . 17869 1 33 . 1 1 5 5 THR HA H 1 4.65 .005 . 1 . . . A 5 THR HA . 17869 1 34 . 1 1 5 5 THR HB H 1 4.29 .005 . 1 . . . A 5 THR HB . 17869 1 35 . 1 1 5 5 THR HG21 H 1 1.26 .005 . 1 . . . A 5 THR HG21 . 17869 1 36 . 1 1 5 5 THR HG22 H 1 1.26 .005 . 1 . . . A 5 THR HG22 . 17869 1 37 . 1 1 5 5 THR HG23 H 1 1.26 .005 . 1 . . . A 5 THR HG23 . 17869 1 38 . 1 1 5 5 THR CA C 13 58.19 .005 . 1 . . . A 5 THR CA . 17869 1 39 . 1 1 5 5 THR CB C 13 76.87 .005 . 1 . . . A 5 THR CB . 17869 1 40 . 1 1 5 5 THR CG2 C 13 21.84 .005 . 1 . . . A 5 THR CG2 . 17869 1 41 . 1 1 5 5 THR N N 15 111.60 .005 . 1 . . . A 5 THR N . 17869 1 42 . 1 1 6 6 PRO HA H 1 4.43 .005 . 1 . . . A 6 PRO HA . 17869 1 43 . 1 1 6 6 PRO HB2 H 1 2.27 .005 . 2 . . . A 6 PRO HB2 . 17869 1 44 . 1 1 6 6 PRO HB3 H 1 1.86 .005 . 2 . . . A 6 PRO HB3 . 17869 1 45 . 1 1 6 6 PRO HG2 H 1 2.01 .005 . 2 . . . A 6 PRO HG2 . 17869 1 46 . 1 1 6 6 PRO HG3 H 1 1.98 .005 . 2 . . . A 6 PRO HG3 . 17869 1 47 . 1 1 6 6 PRO HD2 H 1 3.65 .005 . 2 . . . A 6 PRO HD2 . 17869 1 48 . 1 1 6 6 PRO HD3 H 1 3.65 .005 . 2 . . . A 6 PRO HD3 . 17869 1 49 . 1 1 6 6 PRO CA C 13 62.22 .005 . 1 . . . A 6 PRO CA . 17869 1 50 . 1 1 6 6 PRO CB C 13 32.20 .005 . 1 . . . A 6 PRO CB . 17869 1 51 . 1 1 6 6 PRO CG C 13 27.21 .005 . 1 . . . A 6 PRO CG . 17869 1 52 . 1 1 6 6 PRO CD C 13 50.47 .005 . 1 . . . A 6 PRO CD . 17869 1 53 . 1 1 7 7 LEU H H 1 8.16 .005 . 1 . . . A 7 LEU H . 17869 1 54 . 1 1 7 7 LEU HA H 1 4.08 .005 . 1 . . . A 7 LEU HA . 17869 1 55 . 1 1 7 7 LEU HB2 H 1 1.61 .005 . 2 . . . A 7 LEU HB2 . 17869 1 56 . 1 1 7 7 LEU HB3 H 1 1.54 .005 . 2 . . . A 7 LEU HB3 . 17869 1 57 . 1 1 7 7 LEU HG H 1 1.62 .005 . 1 . . . A 7 LEU HG . 17869 1 58 . 1 1 7 7 LEU HD11 H 1 0.96 .005 . 2 . . . A 7 LEU HD11 . 17869 1 59 . 1 1 7 7 LEU HD12 H 1 0.96 .005 . 2 . . . A 7 LEU HD12 . 17869 1 60 . 1 1 7 7 LEU HD13 H 1 0.96 .005 . 2 . . . A 7 LEU HD13 . 17869 1 61 . 1 1 7 7 LEU HD21 H 1 0.92 .005 . 2 . . . A 7 LEU HD21 . 17869 1 62 . 1 1 7 7 LEU HD22 H 1 0.92 .005 . 2 . . . A 7 LEU HD22 . 17869 1 63 . 1 1 7 7 LEU HD23 H 1 0.92 .005 . 2 . . . A 7 LEU HD23 . 17869 1 64 . 1 1 7 7 LEU CA C 13 55.49 .005 . 1 . . . A 7 LEU CA . 17869 1 65 . 1 1 7 7 LEU CB C 13 42.57 .005 . 1 . . . A 7 LEU CB . 17869 1 66 . 1 1 7 7 LEU CG C 13 26.97 .005 . 1 . . . A 7 LEU CG . 17869 1 67 . 1 1 7 7 LEU CD1 C 13 24.76 .005 . 2 . . . A 7 LEU CD1 . 17869 1 68 . 1 1 7 7 LEU CD2 C 13 24.53 .005 . 2 . . . A 7 LEU CD2 . 17869 1 69 . 1 1 7 7 LEU N N 15 121.60 .005 . 1 . . . A 7 LEU N . 17869 1 70 . 1 1 8 8 LYS H H 1 8.37 .005 . 1 . . . A 8 LYS H . 17869 1 71 . 1 1 8 8 LYS HA H 1 4.24 .005 . 1 . . . A 8 LYS HA . 17869 1 72 . 1 1 8 8 LYS HB2 H 1 1.78 .005 . 2 . . . A 8 LYS HB2 . 17869 1 73 . 1 1 8 8 LYS HB3 H 1 1.74 .005 . 2 . . . A 8 LYS HB3 . 17869 1 74 . 1 1 8 8 LYS HG2 H 1 1.44 .005 . 2 . . . A 8 LYS HG2 . 17869 1 75 . 1 1 8 8 LYS HG3 H 1 1.39 .005 . 2 . . . A 8 LYS HG3 . 17869 1 76 . 1 1 8 8 LYS HD2 H 1 1.69 .005 . 2 . . . A 8 LYS HD2 . 17869 1 77 . 1 1 8 8 LYS HD3 H 1 1.69 .005 . 2 . . . A 8 LYS HD3 . 17869 1 78 . 1 1 8 8 LYS HE2 H 1 2.98 .005 . 2 . . . A 8 LYS HE2 . 17869 1 79 . 1 1 8 8 LYS HE3 H 1 2.98 .005 . 2 . . . A 8 LYS HE3 . 17869 1 80 . 1 1 8 8 LYS CA C 13 56.08 .005 . 1 . . . A 8 LYS CA . 17869 1 81 . 1 1 8 8 LYS CB C 13 32.96 .005 . 1 . . . A 8 LYS CB . 17869 1 82 . 1 1 8 8 LYS CG C 13 24.76 .005 . 1 . . . A 8 LYS CG . 17869 1 83 . 1 1 8 8 LYS CD C 13 28.94 .005 . 1 . . . A 8 LYS CD . 17869 1 84 . 1 1 8 8 LYS CE C 13 41.89 .005 . 1 . . . A 8 LYS CE . 17869 1 85 . 1 1 8 8 LYS N N 15 125.00 .005 . 1 . . . A 8 LYS N . 17869 1 86 . 2 2 1 1 A2G C1 C 13 101.89 .005 . 1 . . . A 10 A2G C1 . 17869 1 87 . 2 2 1 1 A2G C2 C 13 52.45 .005 . 1 . . . A 10 A2G C2 . 17869 1 88 . 2 2 1 1 A2G C3 C 13 70.95 .005 . 1 . . . A 10 A2G C3 . 17869 1 89 . 2 2 1 1 A2G C4 C 13 71.25 .005 . 1 . . . A 10 A2G C4 . 17869 1 90 . 2 2 1 1 A2G C5 C 13 74.10 .005 . 1 . . . A 10 A2G C5 . 17869 1 91 . 2 2 1 1 A2G C6 C 13 64.06 .005 . 1 . . . A 10 A2G C6 . 17869 1 92 . 2 2 1 1 A2G C8 C 13 25.13 .005 . 1 . . . A 10 A2G C8 . 17869 1 93 . 2 2 1 1 A2G H1 H 1 4.80 .005 . 1 . . . A 10 A2G H1 . 17869 1 94 . 2 2 1 1 A2G H14 H 1 3.73 .005 . 2 . . . A 10 A2G H14 . 17869 1 95 . 2 2 1 1 A2G H2 H 1 4.05 .005 . 1 . . . A 10 A2G H2 . 17869 1 96 . 2 2 1 1 A2G H3 H 1 3.88 .005 . 1 . . . A 10 A2G H3 . 17869 1 97 . 2 2 1 1 A2G H4 H 1 3.96 .005 . 1 . . . A 10 A2G H4 . 17869 1 98 . 2 2 1 1 A2G H5 H 1 4.03 .005 . 1 . . . A 10 A2G H5 . 17869 1 99 . 2 2 1 1 A2G H6 H 1 3.73 .005 . 2 . . . A 10 A2G H6 . 17869 1 100 . 2 2 1 1 A2G H8 H 1 2.04 .005 . 2 . . . A 10 A2G H8 . 17869 1 101 . 2 2 1 1 A2G H8A H 1 2.04 .005 . 2 . . . A 10 A2G H8A . 17869 1 102 . 2 2 1 1 A2G H8B H 1 2.04 .005 . 2 . . . A 10 A2G H8B . 17869 1 103 . 2 2 1 1 A2G HN2 H 1 7.60 .005 . 1 . . . A 10 A2G HN2 . 17869 1 104 . 2 2 1 1 A2G N2 N 15 122.30 .005 . 1 . . . A 10 A2G N2 . 17869 1 105 . 3 2 1 1 A2G C1 C 13 101.79 .005 . 1 . . . A 11 A2G C1 . 17869 1 106 . 3 2 1 1 A2G C2 C 13 52.31 .005 . 1 . . . A 11 A2G C2 . 17869 1 107 . 3 2 1 1 A2G C3 C 13 70.76 .005 . 1 . . . A 11 A2G C3 . 17869 1 108 . 3 2 1 1 A2G C4 C 13 71.22 .005 . 1 . . . A 11 A2G C4 . 17869 1 109 . 3 2 1 1 A2G C5 C 13 73.93 .005 . 1 . . . A 11 A2G C5 . 17869 1 110 . 3 2 1 1 A2G C6 C 13 64.06 .005 . 1 . . . A 11 A2G C6 . 17869 1 111 . 3 2 1 1 A2G C8 C 13 25.15 .005 . 1 . . . A 11 A2G C8 . 17869 1 112 . 3 2 1 1 A2G H1 H 1 4.81 .005 . 1 . . . A 11 A2G H1 . 17869 1 113 . 3 2 1 1 A2G H14 H 1 3.73 .005 . 2 . . . A 11 A2G H14 . 17869 1 114 . 3 2 1 1 A2G H2 H 1 4.02 .005 . 1 . . . A 11 A2G H2 . 17869 1 115 . 3 2 1 1 A2G H3 H 1 3.84 .005 . 1 . . . A 11 A2G H3 . 17869 1 116 . 3 2 1 1 A2G H4 H 1 3.94 .005 . 1 . . . A 11 A2G H4 . 17869 1 117 . 3 2 1 1 A2G H5 H 1 3.96 .005 . 1 . . . A 11 A2G H5 . 17869 1 118 . 3 2 1 1 A2G H6 H 1 3.73 .005 . 2 . . . A 11 A2G H6 . 17869 1 119 . 3 2 1 1 A2G H8 H 1 2.01 .005 . 2 . . . A 11 A2G H8 . 17869 1 120 . 3 2 1 1 A2G H8A H 1 2.01 .005 . 2 . . . A 11 A2G H8A . 17869 1 121 . 3 2 1 1 A2G H8B H 1 2.01 .005 . 2 . . . A 11 A2G H8B . 17869 1 122 . 3 2 1 1 A2G HN2 H 1 7.72 .005 . 1 . . . A 11 A2G HN2 . 17869 1 123 . 3 2 1 1 A2G N2 N 15 122.80 .005 . 1 . . . A 11 A2G N2 . 17869 1 124 . 4 2 1 1 A2G C1 C 13 101.25 .005 . 1 . . . A 12 A2G C1 . 17869 1 125 . 4 2 1 1 A2G C2 C 13 52.48 .005 . 1 . . . A 12 A2G C2 . 17869 1 126 . 4 2 1 1 A2G C3 C 13 71.31 .005 . 1 . . . A 12 A2G C3 . 17869 1 127 . 4 2 1 1 A2G C4 C 13 71.26 .005 . 1 . . . A 12 A2G C4 . 17869 1 128 . 4 2 1 1 A2G C5 C 13 74.10 .005 . 1 . . . A 12 A2G C5 . 17869 1 129 . 4 2 1 1 A2G C6 C 13 64.06 .005 . 1 . . . A 12 A2G C6 . 17869 1 130 . 4 2 1 1 A2G C8 C 13 25.23 .005 . 1 . . . A 12 A2G C8 . 17869 1 131 . 4 2 1 1 A2G H1 H 1 4.98 .005 . 1 . . . A 12 A2G H1 . 17869 1 132 . 4 2 1 1 A2G H14 H 1 3.73 .005 . 2 . . . A 12 A2G H14 . 17869 1 133 . 4 2 1 1 A2G H2 H 1 4.09 .005 . 1 . . . A 12 A2G H2 . 17869 1 134 . 4 2 1 1 A2G H3 H 1 3.87 .005 . 1 . . . A 12 A2G H3 . 17869 1 135 . 4 2 1 1 A2G H4 H 1 3.97 .005 . 1 . . . A 12 A2G H4 . 17869 1 136 . 4 2 1 1 A2G H5 H 1 4.03 .005 . 1 . . . A 12 A2G H5 . 17869 1 137 . 4 2 1 1 A2G H6 H 1 3.73 .005 . 2 . . . A 12 A2G H6 . 17869 1 138 . 4 2 1 1 A2G H8 H 1 2.03 .005 . 2 . . . A 12 A2G H8 . 17869 1 139 . 4 2 1 1 A2G H8A H 1 2.03 .005 . 2 . . . A 12 A2G H8A . 17869 1 140 . 4 2 1 1 A2G H8B H 1 2.03 .005 . 2 . . . A 12 A2G H8B . 17869 1 141 . 4 2 1 1 A2G HN2 H 1 7.75 .005 . 1 . . . A 12 A2G HN2 . 17869 1 142 . 4 2 1 1 A2G N2 N 15 122.80 .005 . 1 . . . A 12 A2G N2 . 17869 1 stop_ save_