data_17868 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17868 _Entry.Title ; 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 . . . 17868 2 Jamie Heimburg-Molinaro . . . 17868 3 Yi Lasanajak . . . 17868 4 Tongzhong Ju . . . 17868 5 Mian Liu . . . 17868 6 Pamela Thompson . . . 17868 7 Govind Ragupathi . . . 17868 8 George Barany . . . 17868 9 Richard Cummings . . . 17868 10 David Smith . . . 17868 11 David Live . . . 17868 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' . 17868 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID glycoprotein . 17868 glycosylation . 17868 MUC2 . 17868 mucin . 17868 'Tn antigen' . 17868 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17868 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 17868 '15N chemical shifts' 5 17868 '1H chemical shifts' 53 17868 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' 17868 1 . . 2012-03-27 2011-08-18 original author 'original release' 17868 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17869 'Tri-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17868 BMRB 17870 'Di-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17868 BMRB 17872 'Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17868 BMRB 17873 'Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17868 BMRB 17874 'Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17868 BMRB 17875 'Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17868 PDB 2LHV 'BMRB Entry Tracking System' 17868 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17868 _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 . . . 17868 1 2 Jamie Heimburg-Molinaro . . . 17868 1 3 Xuezheng Song . . . 17868 1 4 Yi Lasanajak . . . 17868 1 5 Tongzhong Ju . . . 17868 1 6 Mian Liu . . . 17868 1 7 Pamela Thompson . . . 17868 1 8 Govind Ragupathi . . . 17868 1 9 George Barany . . . 17868 1 10 David Smith . F. . 17868 1 11 Richard Cummings . D. . 17868 1 12 David Live . . . 17868 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17868 _Assembly.ID 1 _Assembly.Name 'MUC2 Mucin Domain Peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MUC2_Mucin_Domain_Peptide 1 $MUC2_Mucin_Domain_Peptide A . yes native no no . . . 17868 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 17868 _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 . _Entity.Polymer_author_seq_details 'Non-glycosylated peptide' _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 X . 17868 1 2 2 PRO . 17868 1 3 3 THR . 17868 1 4 4 THR . 17868 1 5 5 THR . 17868 1 6 6 PRO . 17868 1 7 7 LEU . 17868 1 8 8 LYS . 17868 1 9 9 X . 17868 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 . X 1 1 17868 1 . PRO 2 2 17868 1 . THR 3 3 17868 1 . THR 4 4 17868 1 . THR 5 5 17868 1 . PRO 6 6 17868 1 . LEU 7 7 17868 1 . LYS 8 8 17868 1 . X 9 9 17868 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17868 _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' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17868 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 17868 _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' . . 17868 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 17868 _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 no _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 24 15:17:06 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 17868 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 17868 ACE CC=O SMILES_CANONICAL CACTVS 3.341 17868 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17868 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 17868 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 17868 ACE O=CC SMILES ACDLabs 10.04 17868 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 17868 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17868 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 . 17868 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 17868 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 17868 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 17868 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 17868 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 17868 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 17868 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 . 17868 ACE 2 . SING C CH3 no N 2 . 17868 ACE 3 . SING C H no N 3 . 17868 ACE 4 . SING CH3 H1 no N 4 . 17868 ACE 5 . SING CH3 H2 no N 5 . 17868 ACE 6 . SING CH3 H3 no N 6 . 17868 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 17868 _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 no _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 Wed Aug 24 15:21:08 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 17868 NH2 N SMILES ACDLabs 10.04 17868 NH2 [NH2] SMILES CACTVS 3.341 17868 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 17868 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 17868 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17868 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 17868 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 17868 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17868 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 . 17868 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 17868 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 17868 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 . 17868 NH2 2 . SING N HN2 no N 2 . 17868 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17868 _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 . . . . 17868 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17868 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17868 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17868 _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 . . . . 17868 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17868 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 17868 _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 17868 1 pH 4.5 . pH 17868 1 pressure 1 . atm 17868 1 temperature 273 . K 17868 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17868 _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.' . . 17868 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17868 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 17868 _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 17868 _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 17868 _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 17868 _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 . . . 17868 1 2 spectrometer_2 Varian INOVA . 800 . . . 17868 1 3 spectrometer_3 Varian INOVA . 900 . . . 17868 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 17868 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17868 1 2 '3D TOCSY-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17868 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17868 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17868 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17868 1 6 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17868 1 7 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_all . . . . . . . . . . . . . . . . . . . . . 17868 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 17868 _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 . . . . . . . . . 17868 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17868 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . . . . . . . 17868 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 17868 _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 3 '2D 1H-15N HSQC' . . . 17868 1 4 '2D 1H-13C HSQC' . . . 17868 1 5 '2D 1H-1H TOCSY' . . . 17868 1 6 '2D 1H-1H COSY' . . . 17868 1 7 '2D 1H-13C HMBC' . . . 17868 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 4.47 .005 . 1 . . . A 2 PRO HA . 17868 1 2 . 1 1 2 2 PRO HB2 H 1 2.31 .005 . 2 . . . A 2 PRO HB2 . 17868 1 3 . 1 1 2 2 PRO HB3 H 1 1.96 .005 . 2 . . . A 2 PRO HB3 . 17868 1 4 . 1 1 2 2 PRO HG2 H 1 2.00 .005 . 2 . . . A 2 PRO HG2 . 17868 1 5 . 1 1 2 2 PRO HG3 H 1 2.00 .005 . 2 . . . A 2 PRO HG3 . 17868 1 6 . 1 1 2 2 PRO HD2 H 1 3.65 .005 . 2 . . . A 2 PRO HD2 . 17868 1 7 . 1 1 2 2 PRO HD3 H 1 3.65 .005 . 2 . . . A 2 PRO HD3 . 17868 1 8 . 1 1 2 2 PRO CA C 13 62.89 .005 . 1 . . . A 2 PRO CA . 17868 1 9 . 1 1 2 2 PRO CB C 13 32.72 .005 . 1 . . . A 2 PRO CB . 17868 1 10 . 1 1 2 2 PRO CG C 13 27.11 .005 . 1 . . . A 2 PRO CG . 17868 1 11 . 1 1 2 2 PRO CD C 13 51.48 .005 . 1 . . . A 2 PRO CD . 17868 1 12 . 1 1 3 3 THR H H 1 8.31 .005 . 1 . . . A 3 THR H . 17868 1 13 . 1 1 3 3 THR HA H 1 4.44 .005 . 1 . . . A 3 THR HA . 17868 1 14 . 1 1 3 3 THR HB H 1 4.28 .005 . 1 . . . A 3 THR HB . 17868 1 15 . 1 1 3 3 THR HG21 H 1 1.23 .005 . 1 . . . A 3 THR HG21 . 17868 1 16 . 1 1 3 3 THR HG22 H 1 1.23 .005 . 1 . . . A 3 THR HG22 . 17868 1 17 . 1 1 3 3 THR HG23 H 1 1.23 .005 . 1 . . . A 3 THR HG23 . 17868 1 18 . 1 1 3 3 THR CA C 13 61.57 .005 . 1 . . . A 3 THR CA . 17868 1 19 . 1 1 3 3 THR CB C 13 69.82 .005 . 1 . . . A 3 THR CB . 17868 1 20 . 1 1 3 3 THR CG2 C 13 21.52 .005 . 1 . . . A 3 THR CG2 . 17868 1 21 . 1 1 3 3 THR N N 15 113.80 .005 . 1 . . . A 3 THR N . 17868 1 22 . 1 1 4 4 THR H H 1 8.14 .005 . 1 . . . A 4 THR H . 17868 1 23 . 1 1 4 4 THR HA H 1 4.42 .005 . 1 . . . A 4 THR HA . 17868 1 24 . 1 1 4 4 THR HB H 1 4.22 .005 . 1 . . . A 4 THR HB . 17868 1 25 . 1 1 4 4 THR HG21 H 1 1.19 .005 . 1 . . . A 4 THR HG21 . 17868 1 26 . 1 1 4 4 THR HG22 H 1 1.19 .005 . 1 . . . A 4 THR HG22 . 17868 1 27 . 1 1 4 4 THR HG23 H 1 1.19 .005 . 1 . . . A 4 THR HG23 . 17868 1 28 . 1 1 4 4 THR CA C 13 61.53 .005 . 1 . . . A 4 THR CA . 17868 1 29 . 1 1 4 4 THR CB C 13 69.95 .005 . 1 . . . A 4 THR CB . 17868 1 30 . 1 1 4 4 THR CG2 C 13 21.58 .005 . 1 . . . A 4 THR CG2 . 17868 1 31 . 1 1 4 4 THR N N 15 116.30 .005 . 1 . . . A 4 THR N . 17868 1 32 . 1 1 5 5 THR H H 1 8.22 .005 . 1 . . . A 5 THR H . 17868 1 33 . 1 1 5 5 THR HA H 1 4.61 .005 . 1 . . . A 5 THR HA . 17868 1 34 . 1 1 5 5 THR HB H 1 4.14 .005 . 1 . . . A 5 THR HB . 17868 1 35 . 1 1 5 5 THR HG21 H 1 1.24 .005 . 1 . . . A 5 THR HG21 . 17868 1 36 . 1 1 5 5 THR HG22 H 1 1.24 .005 . 1 . . . A 5 THR HG22 . 17868 1 37 . 1 1 5 5 THR HG23 H 1 1.24 .005 . 1 . . . A 5 THR HG23 . 17868 1 38 . 1 1 5 5 THR CA C 13 59.79 .005 . 1 . . . A 5 THR CA . 17868 1 39 . 1 1 5 5 THR CB C 13 69.83 .005 . 1 . . . A 5 THR CB . 17868 1 40 . 1 1 5 5 THR CG2 C 13 21.58 .005 . 1 . . . A 5 THR CG2 . 17868 1 41 . 1 1 5 5 THR N N 15 119.30 .005 . 1 . . . A 5 THR N . 17868 1 42 . 1 1 6 6 PRO HA H 1 4.40 .005 . 1 . . . A 6 PRO HA . 17868 1 43 . 1 1 6 6 PRO HB2 H 1 2.29 .005 . 2 . . . A 6 PRO HB2 . 17868 1 44 . 1 1 6 6 PRO HB3 H 1 1.88 .005 . 2 . . . A 6 PRO HB3 . 17868 1 45 . 1 1 6 6 PRO HG2 H 1 2.02 .005 . 2 . . . A 6 PRO HG2 . 17868 1 46 . 1 1 6 6 PRO HG3 H 1 2.00 .005 . 2 . . . A 6 PRO HG3 . 17868 1 47 . 1 1 6 6 PRO HD2 H 1 3.86 .005 . 2 . . . A 6 PRO HD2 . 17868 1 48 . 1 1 6 6 PRO HD3 H 1 3.71 .005 . 2 . . . A 6 PRO HD3 . 17868 1 49 . 1 1 6 6 PRO CA C 13 63.18 .005 . 1 . . . A 6 PRO CA . 17868 1 50 . 1 1 6 6 PRO CB C 13 32.16 .005 . 1 . . . A 6 PRO CB . 17868 1 51 . 1 1 6 6 PRO CG C 13 27.40 .005 . 1 . . . A 6 PRO CG . 17868 1 52 . 1 1 6 6 PRO CD C 13 51.16 .005 . 1 . . . A 6 PRO CD . 17868 1 53 . 1 1 7 7 LEU H H 1 8.31 .005 . 1 . . . A 7 LEU H . 17868 1 54 . 1 1 7 7 LEU HA H 1 4.29 .005 . 1 . . . A 7 LEU HA . 17868 1 55 . 1 1 7 7 LEU HB2 H 1 1.65 .005 . 2 . . . A 7 LEU HB2 . 17868 1 56 . 1 1 7 7 LEU HB3 H 1 1.57 .005 . 2 . . . A 7 LEU HB3 . 17868 1 57 . 1 1 7 7 LEU HG H 1 1.65 .005 . 1 . . . A 7 LEU HG . 17868 1 58 . 1 1 7 7 LEU HD11 H 1 0.93 .005 . 2 . . . A 7 LEU HD11 . 17868 1 59 . 1 1 7 7 LEU HD12 H 1 0.93 .005 . 2 . . . A 7 LEU HD12 . 17868 1 60 . 1 1 7 7 LEU HD13 H 1 0.93 .005 . 2 . . . A 7 LEU HD13 . 17868 1 61 . 1 1 7 7 LEU HD21 H 1 0.88 .005 . 2 . . . A 7 LEU HD21 . 17868 1 62 . 1 1 7 7 LEU HD22 H 1 0.88 .005 . 2 . . . A 7 LEU HD22 . 17868 1 63 . 1 1 7 7 LEU HD23 H 1 0.88 .005 . 2 . . . A 7 LEU HD23 . 17868 1 64 . 1 1 7 7 LEU CA C 13 55.25 .005 . 1 . . . A 7 LEU CA . 17868 1 65 . 1 1 7 7 LEU CB C 13 42.19 .005 . 1 . . . A 7 LEU CB . 17868 1 66 . 1 1 7 7 LEU CG C 13 27.03 .005 . 1 . . . A 7 LEU CG . 17868 1 67 . 1 1 7 7 LEU CD1 C 13 23.56 .005 . 2 . . . A 7 LEU CD1 . 17868 1 68 . 1 1 7 7 LEU CD2 C 13 24.83 .005 . 2 . . . A 7 LEU CD2 . 17868 1 69 . 1 1 7 7 LEU N N 15 122.70 .005 . 1 . . . A 7 LEU N . 17868 1 70 . 1 1 8 8 LYS H H 1 8.25 .005 . 1 . . . A 8 LYS H . 17868 1 71 . 1 1 8 8 LYS HA H 1 4.28 .005 . 1 . . . A 8 LYS HA . 17868 1 72 . 1 1 8 8 LYS HB2 H 1 1.83 .005 . 2 . . . A 8 LYS HB2 . 17868 1 73 . 1 1 8 8 LYS HB3 H 1 1.75 .005 . 2 . . . A 8 LYS HB3 . 17868 1 74 . 1 1 8 8 LYS HG2 H 1 1.45 .005 . 2 . . . A 8 LYS HG2 . 17868 1 75 . 1 1 8 8 LYS HG3 H 1 1.40 .005 . 2 . . . A 8 LYS HG3 . 17868 1 76 . 1 1 8 8 LYS HD2 H 1 1.67 .005 . 2 . . . A 8 LYS HD2 . 17868 1 77 . 1 1 8 8 LYS HD3 H 1 1.67 .005 . 2 . . . A 8 LYS HD3 . 17868 1 78 . 1 1 8 8 LYS HE2 H 1 2.99 .005 . 2 . . . A 8 LYS HE2 . 17868 1 79 . 1 1 8 8 LYS HE3 H 1 2.99 .005 . 2 . . . A 8 LYS HE3 . 17868 1 80 . 1 1 8 8 LYS CA C 13 55.86 .005 . 1 . . . A 8 LYS CA . 17868 1 81 . 1 1 8 8 LYS CB C 13 33.14 .005 . 1 . . . A 8 LYS CB . 17868 1 82 . 1 1 8 8 LYS CG C 13 24.75 .005 . 1 . . . A 8 LYS CG . 17868 1 83 . 1 1 8 8 LYS CD C 13 29.06 .005 . 1 . . . A 8 LYS CD . 17868 1 84 . 1 1 8 8 LYS CE C 13 42.17 .005 . 1 . . . A 8 LYS CE . 17868 1 85 . 1 1 8 8 LYS N N 15 122.70 .005 . 1 . . . A 8 LYS N . 17868 1 stop_ save_