data_19857 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19857 _Entry.Title ; NMR Studies of the Phosphorylation of the Mengovirus Leader Protein Reveal Stabilization of Intermolecular Domain Interactions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-15 _Entry.Accession_date 2014-03-15 _Entry.Last_release_date 2014-10-07 _Entry.Original_release_date 2014-10-07 _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 _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 Valjean Bacot-Davis . R. . 19857 2 Frederick Porter . W. . 19857 3 Ann Palmenberg . C. . 19857 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 'The National Magnetic Resonance Facility at Madison' 'Magnetic Resonance Center' . 19857 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANIMAL VIRUSES' . 19857 CARDIOVIRUSES . 19857 'CASEIN KINASE 2' . 19857 LEADER . 19857 PHOSPHORYLATION . 19857 'POSITIVE-STRAND RNA VIRUSES' . 19857 'PROTEIN PHOSPHORYLATION' . 19857 'SPLEEN TYROSINE KINASE' . 19857 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19857 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 159 19857 '15N chemical shifts' 69 19857 '1H chemical shifts' 209 19857 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-10-07 2014-03-15 original author . 19857 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19854 'Mengovirus Leader Protein Bound to Ran GTPase' 19857 BMRB 19855 'Mengovirus Leader Protein Bound to Ran GTPase' 19857 BMRB 19858 'Phosphorylated Mengovirus Leader Protein' 19857 PDB 2MMK 'BMRB Entry Tracking System' 19857 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19857 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structures of Mengovirus Leader Protein, its Phosphorylated Derivatives, and in Complex with Nuclear Transport Protein, RanGTPase' _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Nat. Acad. Sci, U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2014 _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 Valjean Bacot-Davis . R. . 19857 1 2 J. Ciomperlik . J. . 19857 1 3 H. Basta . A. . 19857 1 4 Claudia Cornilescu . C. . 19857 1 5 Ann Palmenberg . C. . 19857 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19857 _Assembly.ID 1 _Assembly.Name 'Phosphorylated Mengovirus Leader Protein' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 19857 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 19857 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'coordinate covalent' single . 1 . 1 CYS 14 14 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 19857 1 2 'coordinate covalent' single . 1 . 1 CYS 23 23 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 19857 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19857 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSTAMATTMEQEICAHSMTF EECPKCSALQYRNGFYLLKY DEEWXPEELLXDGEDDVFDP DLDMEVVFETQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8422.059 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19084 . full_length_mengoL . . . . . 100.00 71 97.18 97.18 3.07e-42 . . . . 19857 1 2 no BMRB 19855 . entity_1 . . . . . 100.00 71 97.18 97.18 3.07e-42 . . . . 19857 1 3 no BMRB 19858 . entity_1 . . . . . 100.00 71 98.59 98.59 5.41e-42 . . . . 19857 1 4 no PDB 2M7Y . "The Mengovirus Leader Protein" . . . . . 100.00 71 97.18 97.18 3.07e-42 . . . . 19857 1 5 no PDB 2MMH . "Unphosphorylated Mengovirus Leader Protein: Nmr Studies Of The Phosphorylation Of The Mengovirus Leader Protein Reveal Stabiliz" . . . . . 100.00 71 97.18 97.18 3.07e-42 . . . . 19857 1 6 no PDB 2MMI . "Mengovirus Leader: Structural Characterization Of The Mengovirus Leader Protein Bound To Ran Gtpase By Nuclear Magnetic Resonan" . . . . . 100.00 71 97.18 97.18 3.07e-42 . . . . 19857 1 7 no PDB 2MMK . "Y41 And T47 Phosphorylation Of The Mengovirus Leader Protein: Nmr Studies Of The Phosphorylation Of The Mengovirus Leader Prote" . . . . . 100.00 71 100.00 100.00 4.21e-42 . . . . 19857 1 8 no PDB 2MML . "T47 Phosphorylation Of The Mengovirus Leader Protein: Nmr Studies Of The Phosphorylation Of The Mengovirus Leader Protein Revea" . . . . . 100.00 71 98.59 98.59 5.41e-42 . . . . 19857 1 9 no GB ABB97066 . "polyprotein [Mengo virus]" . . . . . 94.37 2293 97.01 97.01 3.75e-36 . . . . 19857 1 10 no SP P12296 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Leader protein; Contains: RecName: Full=Protein VP0; AltName: Full=VP" . . . . . 94.37 2293 97.01 97.01 3.75e-36 . . . . 19857 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 19857 1 2 2 SER . 19857 1 3 3 THR . 19857 1 4 4 ALA . 19857 1 5 5 MET . 19857 1 6 6 ALA . 19857 1 7 7 THR . 19857 1 8 8 THR . 19857 1 9 9 MET . 19857 1 10 10 GLU . 19857 1 11 11 GLN . 19857 1 12 12 GLU . 19857 1 13 13 ILE . 19857 1 14 14 CYS . 19857 1 15 15 ALA . 19857 1 16 16 HIS . 19857 1 17 17 SER . 19857 1 18 18 MET . 19857 1 19 19 THR . 19857 1 20 20 PHE . 19857 1 21 21 GLU . 19857 1 22 22 GLU . 19857 1 23 23 CYS . 19857 1 24 24 PRO . 19857 1 25 25 LYS . 19857 1 26 26 CYS . 19857 1 27 27 SER . 19857 1 28 28 ALA . 19857 1 29 29 LEU . 19857 1 30 30 GLN . 19857 1 31 31 TYR . 19857 1 32 32 ARG . 19857 1 33 33 ASN . 19857 1 34 34 GLY . 19857 1 35 35 PHE . 19857 1 36 36 TYR . 19857 1 37 37 LEU . 19857 1 38 38 LEU . 19857 1 39 39 LYS . 19857 1 40 40 TYR . 19857 1 41 41 ASP . 19857 1 42 42 GLU . 19857 1 43 43 GLU . 19857 1 44 44 TRP . 19857 1 45 45 PTR . 19857 1 46 46 PRO . 19857 1 47 47 GLU . 19857 1 48 48 GLU . 19857 1 49 49 LEU . 19857 1 50 50 LEU . 19857 1 51 51 TPO . 19857 1 52 52 ASP . 19857 1 53 53 GLY . 19857 1 54 54 GLU . 19857 1 55 55 ASP . 19857 1 56 56 ASP . 19857 1 57 57 VAL . 19857 1 58 58 PHE . 19857 1 59 59 ASP . 19857 1 60 60 PRO . 19857 1 61 61 ASP . 19857 1 62 62 LEU . 19857 1 63 63 ASP . 19857 1 64 64 MET . 19857 1 65 65 GLU . 19857 1 66 66 VAL . 19857 1 67 67 VAL . 19857 1 68 68 PHE . 19857 1 69 69 GLU . 19857 1 70 70 THR . 19857 1 71 71 GLN . 19857 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 . GLY 1 1 19857 1 . SER 2 2 19857 1 . THR 3 3 19857 1 . ALA 4 4 19857 1 . MET 5 5 19857 1 . ALA 6 6 19857 1 . THR 7 7 19857 1 . THR 8 8 19857 1 . MET 9 9 19857 1 . GLU 10 10 19857 1 . GLN 11 11 19857 1 . GLU 12 12 19857 1 . ILE 13 13 19857 1 . CYS 14 14 19857 1 . ALA 15 15 19857 1 . HIS 16 16 19857 1 . SER 17 17 19857 1 . MET 18 18 19857 1 . THR 19 19 19857 1 . PHE 20 20 19857 1 . GLU 21 21 19857 1 . GLU 22 22 19857 1 . CYS 23 23 19857 1 . PRO 24 24 19857 1 . LYS 25 25 19857 1 . CYS 26 26 19857 1 . SER 27 27 19857 1 . ALA 28 28 19857 1 . LEU 29 29 19857 1 . GLN 30 30 19857 1 . TYR 31 31 19857 1 . ARG 32 32 19857 1 . ASN 33 33 19857 1 . GLY 34 34 19857 1 . PHE 35 35 19857 1 . TYR 36 36 19857 1 . LEU 37 37 19857 1 . LEU 38 38 19857 1 . LYS 39 39 19857 1 . TYR 40 40 19857 1 . ASP 41 41 19857 1 . GLU 42 42 19857 1 . GLU 43 43 19857 1 . TRP 44 44 19857 1 . PTR 45 45 19857 1 . PRO 46 46 19857 1 . GLU 47 47 19857 1 . GLU 48 48 19857 1 . LEU 49 49 19857 1 . LEU 50 50 19857 1 . TPO 51 51 19857 1 . ASP 52 52 19857 1 . GLY 53 53 19857 1 . GLU 54 54 19857 1 . ASP 55 55 19857 1 . ASP 56 56 19857 1 . VAL 57 57 19857 1 . PHE 58 58 19857 1 . ASP 59 59 19857 1 . PRO 60 60 19857 1 . ASP 61 61 19857 1 . LEU 62 62 19857 1 . ASP 63 63 19857 1 . MET 64 64 19857 1 . GLU 65 65 19857 1 . VAL 66 66 19857 1 . VAL 67 67 19857 1 . PHE 68 68 19857 1 . GLU 69 69 19857 1 . THR 70 70 19857 1 . GLN 71 71 19857 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 19857 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 19857 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 19857 2 ZN 'Three letter code' 19857 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 19857 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 19857 _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 $entity_1 . 12107 organism . 'Cardiovirus Mengovirus' encephalomyocarditisvirus . . Viruses . Cardiovirus Mengovirus EMCV MENGOVIRUS . . . . . . . . . . . . . . Leader . . . . 19857 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 19857 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET41B . . . 'PURIFIED AND TREATED WITH CK2 AND SYK' . . 19857 1 2 2 $entity_ZN . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19857 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 19857 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _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 RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 19857 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19857 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 19857 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 19857 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 19857 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 19857 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 19857 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19857 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 19857 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 19857 PTR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 19857 PTR C C C C . C . . N 0 . . . 1 no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 19857 PTR O O O O . O . . N 0 . . . 1 no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 19857 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 19857 PTR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 19857 PTR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 19857 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 19857 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 19857 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 19857 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 19857 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 19857 PTR OH OH OH OH . O . . N 0 . . . 1 no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 19857 PTR P P P P . P . . N 0 . . . 1 no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 19857 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 19857 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 19857 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 19857 PTR H H H 1HN . H . . N 0 . . . 1 no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 19857 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 19857 PTR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 19857 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 19857 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 19857 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 19857 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 19857 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 19857 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 19857 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 19857 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 19857 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 19857 PTR 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 CA no N 1 . 19857 PTR 2 . SING N H no N 2 . 19857 PTR 3 . SING N HN2 no N 3 . 19857 PTR 4 . SING CA C no N 4 . 19857 PTR 5 . SING CA CB no N 5 . 19857 PTR 6 . SING CA HA no N 6 . 19857 PTR 7 . DOUB C O no N 7 . 19857 PTR 8 . SING C OXT no N 8 . 19857 PTR 9 . SING OXT HXT no N 9 . 19857 PTR 10 . SING CB CG no N 10 . 19857 PTR 11 . SING CB HB2 no N 11 . 19857 PTR 12 . SING CB HB3 no N 12 . 19857 PTR 13 . DOUB CG CD1 yes N 13 . 19857 PTR 14 . SING CG CD2 yes N 14 . 19857 PTR 15 . SING CD1 CE1 yes N 15 . 19857 PTR 16 . SING CD1 HD1 no N 16 . 19857 PTR 17 . DOUB CD2 CE2 yes N 17 . 19857 PTR 18 . SING CD2 HD2 no N 18 . 19857 PTR 19 . DOUB CE1 CZ yes N 19 . 19857 PTR 20 . SING CE1 HE1 no N 20 . 19857 PTR 21 . SING CE2 CZ yes N 21 . 19857 PTR 22 . SING CE2 HE2 no N 22 . 19857 PTR 23 . SING CZ OH no N 23 . 19857 PTR 24 . SING OH P no N 24 . 19857 PTR 25 . DOUB P O1P no N 25 . 19857 PTR 26 . SING P O2P no N 26 . 19857 PTR 27 . SING P O3P no N 27 . 19857 PTR 28 . SING O2P HO2P no N 28 . 19857 PTR 29 . SING O3P HO3P no N 29 . 19857 PTR stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 19857 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 19857 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19857 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19857 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 19857 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 19857 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 19857 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 19857 TPO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19857 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 19857 TPO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 19857 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 19857 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 19857 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 19857 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 19857 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 19857 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 19857 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 19857 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 19857 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 19857 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 19857 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 19857 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 19857 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 19857 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 19857 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 19857 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 19857 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 19857 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 19857 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 19857 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 19857 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 19857 TPO 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 CA no N 1 . 19857 TPO 2 . SING N H no N 2 . 19857 TPO 3 . SING N H2 no N 3 . 19857 TPO 4 . SING CA CB no N 4 . 19857 TPO 5 . SING CA C no N 5 . 19857 TPO 6 . SING CA HA no N 6 . 19857 TPO 7 . SING CB CG2 no N 7 . 19857 TPO 8 . SING CB OG1 no N 8 . 19857 TPO 9 . SING CB HB no N 9 . 19857 TPO 10 . SING CG2 HG21 no N 10 . 19857 TPO 11 . SING CG2 HG22 no N 11 . 19857 TPO 12 . SING CG2 HG23 no N 12 . 19857 TPO 13 . SING OG1 P no N 13 . 19857 TPO 14 . DOUB P O1P no N 14 . 19857 TPO 15 . SING P O2P no N 15 . 19857 TPO 16 . SING P O3P no N 16 . 19857 TPO 17 . SING O2P HOP2 no N 17 . 19857 TPO 18 . SING O3P HOP3 no N 18 . 19857 TPO 19 . DOUB C O no N 19 . 19857 TPO 20 . SING C OXT no N 20 . 19857 TPO 21 . SING OXT HXT no N 21 . 19857 TPO stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 19857 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 19857 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 19857 ZN [Zn++] SMILES CACTVS 3.341 19857 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 19857 ZN [Zn+2] SMILES ACDLabs 10.04 19857 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 19857 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19857 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 19857 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19857 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 19857 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19857 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'L MENGO TREATED WITH CK2 AND SYK. BUFFER: 20mM HEPES, pH 7.4, 100mM KCl (99.9% purity), 2mM MgCl2 (99.9% purity), 2mM DTT, 0.04% NaN3' _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 'L MENGO 2P' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 19857 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 19857 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19857 1 4 'magnesium chloride' 'natural abundance' . . . . . . 2 . . mM . . . . 19857 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 19857 1 6 'sodium azide' 'natural abundance' . . . . . . 0.04 . . % . . . . 19857 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19857 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19857 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19857 _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' 102 . mM 19857 1 pH 7.4 . pH 19857 1 pressure ambient . atm 19857 1 temperature 298 . K 19857 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19857 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19857 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19857 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19857 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19857 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19857 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 19857 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19857 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19857 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19857 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19857 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19857 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19857 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19857 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19857 5 stop_ save_ save_SPARTA+ _Software.Sf_category software _Software.Sf_framecode SPARTA+ _Software.Entry_ID 19857 _Software.ID 6 _Software.Name SPARTA+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen and Bax' . . 19857 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19857 6 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19857 _Software.ID 7 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19857 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19857 7 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19857 _Software.ID 8 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kurt W. Thrich, Swiss Federal Institute of Technology ETH' . . 19857 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19857 8 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 19857 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19857 _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 Bruker Avance . 600 . . . 19857 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 19857 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 1 3 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 1 10 31-P no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19857 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 19857 _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 na indirect 0.251449530 . . . . . . . . . 19857 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19857 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19857 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 19857 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 19857 _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_1 _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 1 '2D 1H-15N HSQC' . . . 19857 1 2 '2D 1H-13C HSQC' . . . 19857 1 3 '3D HCCH-TOCSY' . . . 19857 1 4 '3D CBCA(CO)NH' . . . 19857 1 5 '3D HNCACB' . . . 19857 1 6 '3D C(CO)NH' . . . 19857 1 7 '3D H(CCO)NH' . . . 19857 1 8 '3D 1H-15N NOESY' . . . 19857 1 9 '3D 1H-13C NOESY' . . . 19857 1 10 31-P . . . 19857 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER H H 1 8.299 0.020 . 1 . . . A 2 SER H . 19857 1 2 . 1 1 2 2 SER HB2 H 1 3.850 0.020 . 1 . . . A 2 SER HB2 . 19857 1 3 . 1 1 2 2 SER C C 13 174.804 0.3 . 1 . . . A 2 SER C . 19857 1 4 . 1 1 2 2 SER CB C 13 63.570 0.3 . 1 . . . A 2 SER CB . 19857 1 5 . 1 1 2 2 SER N N 15 133.969 0.3 . 1 . . . A 2 SER N . 19857 1 6 . 1 1 3 3 THR H H 1 8.315 0.020 . 1 . . . A 3 THR H . 19857 1 7 . 1 1 3 3 THR HB H 1 4.240 0.020 . 1 . . . A 3 THR HB . 19857 1 8 . 1 1 3 3 THR HG21 H 1 1.201 0.020 . 1 . . . A 3 THR HG21 . 19857 1 9 . 1 1 3 3 THR HG22 H 1 1.201 0.020 . 1 . . . A 3 THR HG22 . 19857 1 10 . 1 1 3 3 THR HG23 H 1 1.201 0.020 . 1 . . . A 3 THR HG23 . 19857 1 11 . 1 1 3 3 THR C C 13 174.266 0.3 . 1 . . . A 3 THR C . 19857 1 12 . 1 1 3 3 THR CB C 13 69.820 0.3 . 1 . . . A 3 THR CB . 19857 1 13 . 1 1 3 3 THR CG2 C 13 22.164 0.3 . 1 . . . A 3 THR CG2 . 19857 1 14 . 1 1 3 3 THR N N 15 130.219 0.3 . 1 . . . A 3 THR N . 19857 1 15 . 1 1 4 4 ALA H H 1 8.307 0.020 . 1 . . . A 4 ALA H . 19857 1 16 . 1 1 4 4 ALA HB1 H 1 1.361 0.020 . 1 . . . A 4 ALA HB1 . 19857 1 17 . 1 1 4 4 ALA HB2 H 1 1.361 0.020 . 1 . . . A 4 ALA HB2 . 19857 1 18 . 1 1 4 4 ALA HB3 H 1 1.361 0.020 . 1 . . . A 4 ALA HB3 . 19857 1 19 . 1 1 4 4 ALA C C 13 177.557 0.3 . 1 . . . A 4 ALA C . 19857 1 20 . 1 1 4 4 ALA CB C 13 16.304 0.3 . 1 . . . A 4 ALA CB . 19857 1 21 . 1 1 4 4 ALA N N 15 132.344 0.3 . 1 . . . A 4 ALA N . 19857 1 22 . 1 1 5 5 MET H H 1 8.385 0.020 . 1 . . . A 5 MET H . 19857 1 23 . 1 1 5 5 MET HB2 H 1 2.060 0.020 . 1 . . . A 5 MET HB2 . 19857 1 24 . 1 1 5 5 MET HG2 H 1 2.510 0.020 . 1 . . . A 5 MET HG2 . 19857 1 25 . 1 1 5 5 MET C C 13 175.910 0.3 . 1 . . . A 5 MET C . 19857 1 26 . 1 1 5 5 MET CB C 13 30.757 0.3 . 1 . . . A 5 MET CB . 19857 1 27 . 1 1 5 5 MET N N 15 133.719 0.3 . 1 . . . A 5 MET N . 19857 1 28 . 1 1 6 6 ALA H H 1 8.135 0.020 . 1 . . . A 6 ALA H . 19857 1 29 . 1 1 6 6 ALA HB1 H 1 1.395 0.020 . 1 . . . A 6 ALA HB1 . 19857 1 30 . 1 1 6 6 ALA HB2 H 1 1.395 0.020 . 1 . . . A 6 ALA HB2 . 19857 1 31 . 1 1 6 6 ALA HB3 H 1 1.395 0.020 . 1 . . . A 6 ALA HB3 . 19857 1 32 . 1 1 6 6 ALA C C 13 177.841 0.3 . 1 . . . A 6 ALA C . 19857 1 33 . 1 1 6 6 ALA CB C 13 19.039 0.3 . 1 . . . A 6 ALA CB . 19857 1 34 . 1 1 6 6 ALA N N 15 131.844 0.3 . 1 . . . A 6 ALA N . 19857 1 35 . 1 1 7 7 THR H H 1 8.377 0.020 . 1 . . . A 7 THR H . 19857 1 36 . 1 1 7 7 THR HB H 1 4.247 0.020 . 1 . . . A 7 THR HB . 19857 1 37 . 1 1 7 7 THR HG21 H 1 1.194 0.020 . 1 . . . A 7 THR HG21 . 19857 1 38 . 1 1 7 7 THR HG22 H 1 1.194 0.020 . 1 . . . A 7 THR HG22 . 19857 1 39 . 1 1 7 7 THR HG23 H 1 1.194 0.020 . 1 . . . A 7 THR HG23 . 19857 1 40 . 1 1 7 7 THR C C 13 174.783 0.3 . 1 . . . A 7 THR C . 19857 1 41 . 1 1 7 7 THR CB C 13 67.867 0.3 . 1 . . . A 7 THR CB . 19857 1 42 . 1 1 7 7 THR CG2 C 13 30.757 0.3 . 1 . . . A 7 THR CG2 . 19857 1 43 . 1 1 7 7 THR N N 15 133.594 0.3 . 1 . . . A 7 THR N . 19857 1 44 . 1 1 8 8 THR H H 1 8.307 0.020 . 1 . . . A 8 THR H . 19857 1 45 . 1 1 8 8 THR HB H 1 4.240 0.020 . 1 . . . A 8 THR HB . 19857 1 46 . 1 1 8 8 THR HG21 H 1 1.176 0.020 . 1 . . . A 8 THR HG21 . 19857 1 47 . 1 1 8 8 THR HG22 H 1 1.176 0.020 . 1 . . . A 8 THR HG22 . 19857 1 48 . 1 1 8 8 THR HG23 H 1 1.176 0.020 . 1 . . . A 8 THR HG23 . 19857 1 49 . 1 1 8 8 THR C C 13 176.149 0.3 . 1 . . . A 8 THR C . 19857 1 50 . 1 1 8 8 THR CB C 13 67.086 0.3 . 1 . . . A 8 THR CB . 19857 1 51 . 1 1 8 8 THR CG2 C 13 16.304 0.3 . 1 . . . A 8 THR CG2 . 19857 1 52 . 1 1 8 8 THR N N 15 131.469 0.3 . 1 . . . A 8 THR N . 19857 1 53 . 1 1 9 9 MET H H 1 8.260 0.020 . 1 . . . A 9 MET H . 19857 1 54 . 1 1 9 9 MET HB2 H 1 1.951 0.020 . 1 . . . A 9 MET HB2 . 19857 1 55 . 1 1 9 9 MET C C 13 176.317 0.3 . 1 . . . A 9 MET C . 19857 1 56 . 1 1 9 9 MET CB C 13 33.492 0.3 . 1 . . . A 9 MET CB . 19857 1 57 . 1 1 9 9 MET N N 15 130.969 0.3 . 1 . . . A 9 MET N . 19857 1 58 . 1 1 10 10 GLU H H 1 8.385 0.020 . 1 . . . A 10 GLU H . 19857 1 59 . 1 1 10 10 GLU HB2 H 1 1.937 0.020 . 1 . . . A 10 GLU HB2 . 19857 1 60 . 1 1 10 10 GLU C C 13 176.344 0.3 . 1 . . . A 10 GLU C . 19857 1 61 . 1 1 10 10 GLU CB C 13 34.273 0.3 . 1 . . . A 10 GLU CB . 19857 1 62 . 1 1 10 10 GLU N N 15 128.844 0.3 . 1 . . . A 10 GLU N . 19857 1 63 . 1 1 11 11 GLN H H 1 6.836 0.020 . 1 . . . A 11 GLN H . 19857 1 64 . 1 1 11 11 GLN HB2 H 1 1.989 0.020 . 1 . . . A 11 GLN HB2 . 19857 1 65 . 1 1 11 11 GLN HE21 H 1 8.704 0.020 . 1 . . . A 11 GLN HE21 . 19857 1 66 . 1 1 11 11 GLN HE22 H 1 6.995 0.020 . 1 . . . A 11 GLN HE22 . 19857 1 67 . 1 1 11 11 GLN C C 13 175.611 0.3 . 1 . . . A 11 GLN C . 19857 1 68 . 1 1 11 11 GLN CB C 13 30.000 0.3 . 1 . . . A 11 GLN CB . 19857 1 69 . 1 1 11 11 GLN N N 15 128.344 0.3 . 1 . . . A 11 GLN N . 19857 1 70 . 1 1 12 12 GLU H H 1 8.385 0.020 . 1 . . . A 12 GLU H . 19857 1 71 . 1 1 12 12 GLU HB2 H 1 2.015 0.020 . 1 . . . A 12 GLU HB2 . 19857 1 72 . 1 1 12 12 GLU HG2 H 1 2.246 0.020 . 1 . . . A 12 GLU HG2 . 19857 1 73 . 1 1 12 12 GLU C C 13 175.333 0.3 . 1 . . . A 12 GLU C . 19857 1 74 . 1 1 12 12 GLU CB C 13 31.539 0.3 . 1 . . . A 12 GLU CB . 19857 1 75 . 1 1 12 12 GLU N N 15 103.719 0.3 . 1 . . . A 12 GLU N . 19857 1 76 . 1 1 13 13 ILE H H 1 7.822 0.020 . 1 . . . A 13 ILE H . 19857 1 77 . 1 1 13 13 ILE HB H 1 1.784 0.020 . 1 . . . A 13 ILE HB . 19857 1 78 . 1 1 13 13 ILE HG12 H 1 1.246 0.020 . 1 . . . A 13 ILE HG12 . 19857 1 79 . 1 1 13 13 ILE HG21 H 1 0.877 0.020 . 1 . . . A 13 ILE HG21 . 19857 1 80 . 1 1 13 13 ILE HG22 H 1 0.877 0.020 . 1 . . . A 13 ILE HG22 . 19857 1 81 . 1 1 13 13 ILE HG23 H 1 0.877 0.020 . 1 . . . A 13 ILE HG23 . 19857 1 82 . 1 1 13 13 ILE HD11 H 1 0.677 0.020 . 1 . . . A 13 ILE HD11 . 19857 1 83 . 1 1 13 13 ILE HD12 H 1 0.677 0.020 . 1 . . . A 13 ILE HD12 . 19857 1 84 . 1 1 13 13 ILE HD13 H 1 0.677 0.020 . 1 . . . A 13 ILE HD13 . 19857 1 85 . 1 1 13 13 ILE C C 13 175.997 0.3 . 1 . . . A 13 ILE C . 19857 1 86 . 1 1 13 13 ILE CB C 13 36.226 0.3 . 1 . . . A 13 ILE CB . 19857 1 87 . 1 1 13 13 ILE CG1 C 13 22.554 0.3 . 1 . . . A 13 ILE CG1 . 19857 1 88 . 1 1 13 13 ILE CG2 C 13 17.270 0.3 . 1 . . . A 13 ILE CG2 . 19857 1 89 . 1 1 13 13 ILE CD1 C 13 11.500 0.3 . 1 . . . A 13 ILE CD1 . 19857 1 90 . 1 1 13 13 ILE N N 15 104.094 0.3 . 1 . . . A 13 ILE N . 19857 1 91 . 1 1 14 14 CYS H H 1 8.307 0.020 . 1 . . . A 14 CYS H . 19857 1 92 . 1 1 14 14 CYS HB2 H 1 1.804 0.020 . 1 . . . A 14 CYS HB2 . 19857 1 93 . 1 1 14 14 CYS C C 13 177.200 0.3 . 1 . . . A 14 CYS C . 19857 1 94 . 1 1 14 14 CYS CB C 13 29.586 0.3 . 1 . . . A 14 CYS CB . 19857 1 95 . 1 1 14 14 CYS N N 15 126.719 0.3 . 1 . . . A 14 CYS N . 19857 1 96 . 1 1 15 15 ALA H H 1 7.994 0.020 . 1 . . . A 15 ALA H . 19857 1 97 . 1 1 15 15 ALA HB1 H 1 0.960 0.020 . 1 . . . A 15 ALA HB1 . 19857 1 98 . 1 1 15 15 ALA HB2 H 1 0.960 0.020 . 1 . . . A 15 ALA HB2 . 19857 1 99 . 1 1 15 15 ALA HB3 H 1 0.960 0.020 . 1 . . . A 15 ALA HB3 . 19857 1 100 . 1 1 15 15 ALA C C 13 177.920 0.3 . 1 . . . A 15 ALA C . 19857 1 101 . 1 1 15 15 ALA CB C 13 17.476 0.3 . 1 . . . A 15 ALA CB . 19857 1 102 . 1 1 15 15 ALA N N 15 104.219 0.3 . 1 . . . A 15 ALA N . 19857 1 103 . 1 1 16 16 HIS H H 1 8.315 0.020 . 1 . . . A 16 HIS H . 19857 1 104 . 1 1 16 16 HIS HB2 H 1 2.853 0.020 . 1 . . . A 16 HIS HB2 . 19857 1 105 . 1 1 16 16 HIS C C 13 174.638 0.3 . 1 . . . A 16 HIS C . 19857 1 106 . 1 1 16 16 HIS CB C 13 28.804 0.3 . 1 . . . A 16 HIS CB . 19857 1 107 . 1 1 16 16 HIS N N 15 104.344 0.3 . 1 . . . A 16 HIS N . 19857 1 108 . 1 1 17 17 SER H H 1 8.385 0.020 . 1 . . . A 17 SER H . 19857 1 109 . 1 1 17 17 SER HB2 H 1 4.106 0.020 . 1 . . . A 17 SER HB2 . 19857 1 110 . 1 1 17 17 SER HB3 H 1 4.106 0.020 . 1 . . . A 17 SER HB3 . 19857 1 111 . 1 1 17 17 SER C C 13 172.992 0.3 . 1 . . . A 17 SER C . 19857 1 112 . 1 1 17 17 SER CB C 13 63.179 0.3 . 1 . . . A 17 SER CB . 19857 1 113 . 1 1 17 17 SER N N 15 102.344 0.3 . 1 . . . A 17 SER N . 19857 1 114 . 1 1 18 18 MET H H 1 8.299 0.020 . 1 . . . A 18 MET H . 19857 1 115 . 1 1 18 18 MET HB2 H 1 2.018 0.020 . 1 . . . A 18 MET HB2 . 19857 1 116 . 1 1 18 18 MET C C 13 174.174 0.3 . 1 . . . A 18 MET C . 19857 1 117 . 1 1 18 18 MET CB C 13 35.836 0.3 . 1 . . . A 18 MET CB . 19857 1 118 . 1 1 18 18 MET N N 15 119.094 0.3 . 1 . . . A 18 MET N . 19857 1 119 . 1 1 19 19 THR H H 1 7.759 0.020 . 1 . . . A 19 THR H . 19857 1 120 . 1 1 19 19 THR HB H 1 4.518 0.020 . 1 . . . A 19 THR HB . 19857 1 121 . 1 1 19 19 THR HG21 H 1 1.303 0.020 . 1 . . . A 19 THR HG21 . 19857 1 122 . 1 1 19 19 THR HG22 H 1 1.303 0.020 . 1 . . . A 19 THR HG22 . 19857 1 123 . 1 1 19 19 THR HG23 H 1 1.303 0.020 . 1 . . . A 19 THR HG23 . 19857 1 124 . 1 1 19 19 THR C C 13 174.626 0.3 . 1 . . . A 19 THR C . 19857 1 125 . 1 1 19 19 THR CB C 13 77.242 0.3 . 1 . . . A 19 THR CB . 19857 1 126 . 1 1 19 19 THR CG2 C 13 22.440 0.3 . 1 . . . A 19 THR CG2 . 19857 1 127 . 1 1 19 19 THR N N 15 112.719 0.3 . 1 . . . A 19 THR N . 19857 1 128 . 1 1 20 20 PHE H H 1 8.205 0.020 . 1 . . . A 20 PHE H . 19857 1 129 . 1 1 20 20 PHE HB2 H 1 2.934 0.020 . 1 . . . A 20 PHE HB2 . 19857 1 130 . 1 1 20 20 PHE HB3 H 1 2.934 0.020 . 1 . . . A 20 PHE HB3 . 19857 1 131 . 1 1 20 20 PHE C C 13 177.239 0.3 . 1 . . . A 20 PHE C . 19857 1 132 . 1 1 20 20 PHE CB C 13 36.226 0.3 . 1 . . . A 20 PHE CB . 19857 1 133 . 1 1 20 20 PHE N N 15 104.094 0.3 . 1 . . . A 20 PHE N . 19857 1 134 . 1 1 21 21 GLU H H 1 8.135 0.020 . 1 . . . A 21 GLU H . 19857 1 135 . 1 1 21 21 GLU HG2 H 1 2.280 0.020 . 1 . . . A 21 GLU HG2 . 19857 1 136 . 1 1 21 21 GLU C C 13 177.414 0.3 . 1 . . . A 21 GLU C . 19857 1 137 . 1 1 21 21 GLU CB C 13 29.976 0.3 . 1 . . . A 21 GLU CB . 19857 1 138 . 1 1 21 21 GLU N N 15 104.719 0.3 . 1 . . . A 21 GLU N . 19857 1 139 . 1 1 22 22 GLU H H 1 8.213 0.020 . 1 . . . A 22 GLU H . 19857 1 140 . 1 1 22 22 GLU HG2 H 1 2.180 0.020 . 1 . . . A 22 GLU HG2 . 19857 1 141 . 1 1 22 22 GLU C C 13 175.998 0.3 . 1 . . . A 22 GLU C . 19857 1 142 . 1 1 22 22 GLU CB C 13 32.320 0.3 . 1 . . . A 22 GLU CB . 19857 1 143 . 1 1 22 22 GLU N N 15 105.594 0.3 . 1 . . . A 22 GLU N . 19857 1 144 . 1 1 23 23 CYS H H 1 8.417 0.020 . 1 . . . A 23 CYS H . 19857 1 145 . 1 1 23 23 CYS HB2 H 1 2.900 0.020 . 1 . . . A 23 CYS HB2 . 19857 1 146 . 1 1 23 23 CYS CB C 13 31.929 0.3 . 1 . . . A 23 CYS CB . 19857 1 147 . 1 1 23 23 CYS N N 15 105.719 0.3 . 1 . . . A 23 CYS N . 19857 1 148 . 1 1 24 24 PRO HB2 H 1 1.899 0.020 . 1 . . . A 24 PRO HB2 . 19857 1 149 . 1 1 24 24 PRO HG2 H 1 1.940 0.020 . 1 . . . A 24 PRO HG2 . 19857 1 150 . 1 1 24 24 PRO HD2 H 1 3.950 0.020 . 1 . . . A 24 PRO HD2 . 19857 1 151 . 1 1 24 24 PRO C C 13 177.793 0.3 . 1 . . . A 24 PRO C . 19857 1 152 . 1 1 24 24 PRO CB C 13 28.023 0.3 . 1 . . . A 24 PRO CB . 19857 1 153 . 1 1 24 24 PRO CD C 13 49.898 0.3 . 1 . . . A 24 PRO CD . 19857 1 154 . 1 1 24 24 PRO N N 15 130.719 0.3 . 1 . . . A 24 PRO N . 19857 1 155 . 1 1 25 25 LYS H H 1 7.509 0.020 . 1 . . . A 25 LYS H . 19857 1 156 . 1 1 25 25 LYS HB2 H 1 1.411 0.020 . 1 . . . A 25 LYS HB2 . 19857 1 157 . 1 1 25 25 LYS HG2 H 1 1.080 0.020 . 1 . . . A 25 LYS HG2 . 19857 1 158 . 1 1 25 25 LYS C C 13 178.891 0.3 . 1 . . . A 25 LYS C . 19857 1 159 . 1 1 25 25 LYS CB C 13 38.570 0.3 . 1 . . . A 25 LYS CB . 19857 1 160 . 1 1 25 25 LYS CE C 13 42.000 0.3 . 1 . . . A 25 LYS CE . 19857 1 161 . 1 1 25 25 LYS N N 15 128.469 0.3 . 1 . . . A 25 LYS N . 19857 1 162 . 1 1 26 26 CYS H H 1 8.276 0.020 . 1 . . . A 26 CYS H . 19857 1 163 . 1 1 26 26 CYS HB2 H 1 2.527 0.020 . 1 . . . A 26 CYS HB2 . 19857 1 164 . 1 1 26 26 CYS C C 13 177.188 0.3 . 1 . . . A 26 CYS C . 19857 1 165 . 1 1 26 26 CYS CB C 13 29.586 0.3 . 1 . . . A 26 CYS CB . 19857 1 166 . 1 1 26 26 CYS N N 15 106.219 0.3 . 1 . . . A 26 CYS N . 19857 1 167 . 1 1 27 27 SER H H 1 8.385 0.020 . 1 . . . A 27 SER H . 19857 1 168 . 1 1 27 27 SER HB2 H 1 3.896 0.020 . 1 . . . A 27 SER HB2 . 19857 1 169 . 1 1 27 27 SER C C 13 175.727 0.3 . 1 . . . A 27 SER C . 19857 1 170 . 1 1 27 27 SER CB C 13 69.820 0.3 . 1 . . . A 27 SER CB . 19857 1 171 . 1 1 27 27 SER N N 15 127.094 0.3 . 1 . . . A 27 SER N . 19857 1 172 . 1 1 28 28 ALA H H 1 8.393 0.020 . 1 . . . A 28 ALA H . 19857 1 173 . 1 1 28 28 ALA HB1 H 1 1.431 0.020 . 1 . . . A 28 ALA HB1 . 19857 1 174 . 1 1 28 28 ALA HB2 H 1 1.431 0.020 . 1 . . . A 28 ALA HB2 . 19857 1 175 . 1 1 28 28 ALA HB3 H 1 1.431 0.020 . 1 . . . A 28 ALA HB3 . 19857 1 176 . 1 1 28 28 ALA C C 13 178.400 0.3 . 1 . . . A 28 ALA C . 19857 1 177 . 1 1 28 28 ALA CB C 13 13.179 0.3 . 1 . . . A 28 ALA CB . 19857 1 178 . 1 1 28 28 ALA N N 15 119.594 0.3 . 1 . . . A 28 ALA N . 19857 1 179 . 1 1 29 29 LEU H H 1 8.385 0.020 . 1 . . . A 29 LEU H . 19857 1 180 . 1 1 29 29 LEU HB2 H 1 1.537 0.020 . 1 . . . A 29 LEU HB2 . 19857 1 181 . 1 1 29 29 LEU HD11 H 1 0.980 0.020 . 2 . . . A 29 LEU HD11 . 19857 1 182 . 1 1 29 29 LEU HD12 H 1 0.980 0.020 . 2 . . . A 29 LEU HD12 . 19857 1 183 . 1 1 29 29 LEU HD13 H 1 0.980 0.020 . 2 . . . A 29 LEU HD13 . 19857 1 184 . 1 1 29 29 LEU HD21 H 1 0.870 0.020 . 2 . . . A 29 LEU HD21 . 19857 1 185 . 1 1 29 29 LEU HD22 H 1 0.870 0.020 . 2 . . . A 29 LEU HD22 . 19857 1 186 . 1 1 29 29 LEU HD23 H 1 0.870 0.020 . 2 . . . A 29 LEU HD23 . 19857 1 187 . 1 1 29 29 LEU C C 13 177.715 0.3 . 1 . . . A 29 LEU C . 19857 1 188 . 1 1 29 29 LEU CB C 13 48.336 0.3 . 1 . . . A 29 LEU CB . 19857 1 189 . 1 1 29 29 LEU CD1 C 13 25.170 0.3 . 1 . . . A 29 LEU CD1 . 19857 1 190 . 1 1 29 29 LEU CD2 C 13 23.090 0.3 . 1 . . . A 29 LEU CD2 . 19857 1 191 . 1 1 29 29 LEU N N 15 104.969 0.3 . 1 . . . A 29 LEU N . 19857 1 192 . 1 1 30 30 GLN H H 1 8.495 0.020 . 1 . . . A 30 GLN H . 19857 1 193 . 1 1 30 30 GLN HE21 H 1 7.350 0.020 . 1 . . . A 30 GLN HE21 . 19857 1 194 . 1 1 30 30 GLN HE22 H 1 6.780 0.020 . 1 . . . A 30 GLN HE22 . 19857 1 195 . 1 1 30 30 GLN C C 13 175.829 0.3 . 1 . . . A 30 GLN C . 19857 1 196 . 1 1 30 30 GLN CB C 13 20.211 0.3 . 1 . . . A 30 GLN CB . 19857 1 197 . 1 1 30 30 GLN N N 15 105.594 0.3 . 1 . . . A 30 GLN N . 19857 1 198 . 1 1 31 31 TYR H H 1 8.338 0.020 . 1 . . . A 31 TYR H . 19857 1 199 . 1 1 31 31 TYR HB2 H 1 2.873 0.020 . 1 . . . A 31 TYR HB2 . 19857 1 200 . 1 1 31 31 TYR C C 13 176.074 0.3 . 1 . . . A 31 TYR C . 19857 1 201 . 1 1 31 31 TYR CB C 13 37.398 0.3 . 1 . . . A 31 TYR CB . 19857 1 202 . 1 1 31 31 TYR N N 15 105.969 0.3 . 1 . . . A 31 TYR N . 19857 1 203 . 1 1 32 32 ARG H H 1 7.971 0.020 . 1 . . . A 32 ARG H . 19857 1 204 . 1 1 32 32 ARG HB2 H 1 1.673 0.020 . 1 . . . A 32 ARG HB2 . 19857 1 205 . 1 1 32 32 ARG C C 13 175.924 0.3 . 1 . . . A 32 ARG C . 19857 1 206 . 1 1 32 32 ARG CB C 13 36.617 0.3 . 1 . . . A 32 ARG CB . 19857 1 207 . 1 1 32 32 ARG CD C 13 39.742 0.3 . 1 . . . A 32 ARG CD . 19857 1 208 . 1 1 32 32 ARG N N 15 106.094 0.3 . 1 . . . A 32 ARG N . 19857 1 209 . 1 1 33 33 ASN H H 1 8.393 0.020 . 1 . . . A 33 ASN H . 19857 1 210 . 1 1 33 33 ASN HB2 H 1 2.731 0.020 . 1 . . . A 33 ASN HB2 . 19857 1 211 . 1 1 33 33 ASN HD21 H 1 7.570 0.020 . 1 . . . A 33 ASN HD21 . 19857 1 212 . 1 1 33 33 ASN HD22 H 1 6.900 0.020 . 1 . . . A 33 ASN HD22 . 19857 1 213 . 1 1 33 33 ASN C C 13 175.488 0.3 . 1 . . . A 33 ASN C . 19857 1 214 . 1 1 33 33 ASN CB C 13 41.304 0.3 . 1 . . . A 33 ASN CB . 19857 1 215 . 1 1 33 33 ASN N N 15 106.219 0.3 . 1 . . . A 33 ASN N . 19857 1 216 . 1 1 34 34 GLY H H 1 8.057 0.020 . 1 . . . A 34 GLY H . 19857 1 217 . 1 1 34 34 GLY HA2 H 1 3.740 0.020 . 1 . . . A 34 GLY HA2 . 19857 1 218 . 1 1 34 34 GLY C C 13 173.894 0.3 . 1 . . . A 34 GLY C . 19857 1 219 . 1 1 34 34 GLY N N 15 107.469 0.3 . 1 . . . A 34 GLY N . 19857 1 220 . 1 1 35 35 PHE H H 1 8.104 0.020 . 1 . . . A 35 PHE H . 19857 1 221 . 1 1 35 35 PHE HB2 H 1 2.841 0.020 . 1 . . . A 35 PHE HB2 . 19857 1 222 . 1 1 35 35 PHE C C 13 175.393 0.3 . 1 . . . A 35 PHE C . 19857 1 223 . 1 1 35 35 PHE CB C 13 38.179 0.3 . 1 . . . A 35 PHE CB . 19857 1 224 . 1 1 35 35 PHE N N 15 106.344 0.3 . 1 . . . A 35 PHE N . 19857 1 225 . 1 1 36 36 TYR H H 1 8.299 0.020 . 1 . . . A 36 TYR H . 19857 1 226 . 1 1 36 36 TYR HB2 H 1 2.839 0.020 . 1 . . . A 36 TYR HB2 . 19857 1 227 . 1 1 36 36 TYR C C 13 175.157 0.3 . 1 . . . A 36 TYR C . 19857 1 228 . 1 1 36 36 TYR CB C 13 39.742 0.3 . 1 . . . A 36 TYR CB . 19857 1 229 . 1 1 36 36 TYR N N 15 106.719 0.3 . 1 . . . A 36 TYR N . 19857 1 230 . 1 1 37 37 LEU H H 1 8.315 0.020 . 1 . . . A 37 LEU H . 19857 1 231 . 1 1 37 37 LEU HD11 H 1 0.818 0.020 . 1 . . . A 37 LEU HD11 . 19857 1 232 . 1 1 37 37 LEU HD12 H 1 0.818 0.020 . 1 . . . A 37 LEU HD12 . 19857 1 233 . 1 1 37 37 LEU HD13 H 1 0.818 0.020 . 1 . . . A 37 LEU HD13 . 19857 1 234 . 1 1 37 37 LEU C C 13 176.500 0.3 . 1 . . . A 37 LEU C . 19857 1 235 . 1 1 37 37 LEU CB C 13 41.304 0.3 . 1 . . . A 37 LEU CB . 19857 1 236 . 1 1 37 37 LEU CD1 C 13 16.304 0.3 . 1 . . . A 37 LEU CD1 . 19857 1 237 . 1 1 37 37 LEU CD2 C 13 19.429 0.3 . 1 . . . A 37 LEU CD2 . 19857 1 238 . 1 1 37 37 LEU N N 15 108.219 0.3 . 1 . . . A 37 LEU N . 19857 1 239 . 1 1 38 38 LEU H H 1 8.393 0.020 . 1 . . . A 38 LEU H . 19857 1 240 . 1 1 38 38 LEU HB2 H 1 1.433 0.020 . 1 . . . A 38 LEU HB2 . 19857 1 241 . 1 1 38 38 LEU HD11 H 1 0.824 0.020 . 1 . . . A 38 LEU HD11 . 19857 1 242 . 1 1 38 38 LEU HD12 H 1 0.824 0.020 . 1 . . . A 38 LEU HD12 . 19857 1 243 . 1 1 38 38 LEU HD13 H 1 0.824 0.020 . 1 . . . A 38 LEU HD13 . 19857 1 244 . 1 1 38 38 LEU C C 13 176.636 0.3 . 1 . . . A 38 LEU C . 19857 1 245 . 1 1 38 38 LEU CB C 13 43.257 0.3 . 1 . . . A 38 LEU CB . 19857 1 246 . 1 1 38 38 LEU CD1 C 13 24.840 0.3 . 1 . . . A 38 LEU CD1 . 19857 1 247 . 1 1 38 38 LEU CD2 C 13 23.650 0.3 . 1 . . . A 38 LEU CD2 . 19857 1 248 . 1 1 38 38 LEU N N 15 117.969 0.3 . 1 . . . A 38 LEU N . 19857 1 249 . 1 1 39 39 LYS H H 1 8.385 0.020 . 1 . . . A 39 LYS H . 19857 1 250 . 1 1 39 39 LYS HB2 H 1 1.558 0.020 . 1 . . . A 39 LYS HB2 . 19857 1 251 . 1 1 39 39 LYS C C 13 175.954 0.3 . 1 . . . A 39 LYS C . 19857 1 252 . 1 1 39 39 LYS CB C 13 36.617 0.3 . 1 . . . A 39 LYS CB . 19857 1 253 . 1 1 39 39 LYS CD C 13 24.390 0.3 . 1 . . . A 39 LYS CD . 19857 1 254 . 1 1 39 39 LYS CE C 13 42.000 0.3 . 1 . . . A 39 LYS CE . 19857 1 255 . 1 1 39 39 LYS N N 15 117.094 0.3 . 1 . . . A 39 LYS N . 19857 1 256 . 1 1 40 40 TYR H H 1 8.307 0.020 . 1 . . . A 40 TYR H . 19857 1 257 . 1 1 40 40 TYR CB C 13 44.429 0.3 . 1 . . . A 40 TYR CB . 19857 1 258 . 1 1 40 40 TYR N N 15 116.844 0.3 . 1 . . . A 40 TYR N . 19857 1 259 . 1 1 41 41 ASP H H 1 8.377 0.020 . 1 . . . A 41 ASP H . 19857 1 260 . 1 1 41 41 ASP C C 13 175.909 0.3 . 1 . . . A 41 ASP C . 19857 1 261 . 1 1 41 41 ASP CB C 13 36.617 0.3 . 1 . . . A 41 ASP CB . 19857 1 262 . 1 1 41 41 ASP N N 15 110.594 0.3 . 1 . . . A 41 ASP N . 19857 1 263 . 1 1 42 42 GLU H H 1 7.728 0.020 . 1 . . . A 42 GLU H . 19857 1 264 . 1 1 42 42 GLU C C 13 176.561 0.3 . 1 . . . A 42 GLU C . 19857 1 265 . 1 1 42 42 GLU CB C 13 32.711 0.3 . 1 . . . A 42 GLU CB . 19857 1 266 . 1 1 42 42 GLU N N 15 109.344 0.3 . 1 . . . A 42 GLU N . 19857 1 267 . 1 1 43 43 GLU H H 1 8.268 0.020 . 1 . . . A 43 GLU H . 19857 1 268 . 1 1 43 43 GLU HB2 H 1 1.899 0.020 . 1 . . . A 43 GLU HB2 . 19857 1 269 . 1 1 43 43 GLU C C 13 175.453 0.3 . 1 . . . A 43 GLU C . 19857 1 270 . 1 1 43 43 GLU CB C 13 30.362 0.3 . 1 . . . A 43 GLU CB . 19857 1 271 . 1 1 43 43 GLU N N 15 104.969 0.3 . 1 . . . A 43 GLU N . 19857 1 272 . 1 1 44 44 TRP H H 1 8.057 0.020 . 1 . . . A 44 TRP H . 19857 1 273 . 1 1 44 44 TRP C C 13 174.738 0.3 . 1 . . . A 44 TRP C . 19857 1 274 . 1 1 44 44 TRP CB C 13 49.898 0.3 . 1 . . . A 44 TRP CB . 19857 1 275 . 1 1 44 44 TRP N N 15 105.469 0.3 . 1 . . . A 44 TRP N . 19857 1 276 . 1 1 45 45 PTR CB C 13 48.726 0.3 . 1 . . . A 45 PTR CB . 19857 1 277 . 1 1 45 45 PTR H H 1 8.315 0.020 . 1 . . . A 45 PTR H . 19857 1 278 . 1 1 45 45 PTR N N 15 105.719 0.3 . 1 . . . A 45 PTR N . 19857 1 279 . 1 1 46 46 PRO HB2 H 1 1.870 0.020 . 1 . . . A 46 PRO HB2 . 19857 1 280 . 1 1 46 46 PRO HD2 H 1 3.291 0.020 . 1 . . . A 46 PRO HD2 . 19857 1 281 . 1 1 46 46 PRO C C 13 176.789 0.3 . 1 . . . A 46 PRO C . 19857 1 282 . 1 1 46 46 PRO CB C 13 28.023 0.3 . 1 . . . A 46 PRO CB . 19857 1 283 . 1 1 46 46 PRO CD C 13 50.280 0.3 . 1 . . . A 46 PRO CD . 19857 1 284 . 1 1 46 46 PRO N N 15 106.719 0.3 . 1 . . . A 46 PRO N . 19857 1 285 . 1 1 47 47 GLU H H 1 8.409 0.020 . 1 . . . A 47 GLU H . 19857 1 286 . 1 1 47 47 GLU CB C 13 30.367 0.3 . 1 . . . A 47 GLU CB . 19857 1 287 . 1 1 47 47 GLU N N 15 106.969 0.3 . 1 . . . A 47 GLU N . 19857 1 288 . 1 1 49 49 LEU H H 1 8.377 0.020 . 1 . . . A 49 LEU H . 19857 1 289 . 1 1 49 49 LEU HD11 H 1 0.860 0.020 . 1 . . . A 49 LEU HD11 . 19857 1 290 . 1 1 49 49 LEU HD12 H 1 0.860 0.020 . 1 . . . A 49 LEU HD12 . 19857 1 291 . 1 1 49 49 LEU HD13 H 1 0.860 0.020 . 1 . . . A 49 LEU HD13 . 19857 1 292 . 1 1 49 49 LEU C C 13 176.939 0.3 . 1 . . . A 49 LEU C . 19857 1 293 . 1 1 49 49 LEU CB C 13 40.132 0.3 . 1 . . . A 49 LEU CB . 19857 1 294 . 1 1 49 49 LEU CD1 C 13 24.898 0.3 . 1 . . . A 49 LEU CD1 . 19857 1 295 . 1 1 49 49 LEU CD2 C 13 21.773 0.3 . 1 . . . A 49 LEU CD2 . 19857 1 296 . 1 1 49 49 LEU N N 15 108.969 0.3 . 1 . . . A 49 LEU N . 19857 1 297 . 1 1 50 50 LEU H H 1 8.307 0.020 . 1 . . . A 50 LEU H . 19857 1 298 . 1 1 50 50 LEU HB2 H 1 1.591 0.020 . 1 . . . A 50 LEU HB2 . 19857 1 299 . 1 1 50 50 LEU HD11 H 1 0.888 0.020 . 2 . . . A 50 LEU HD11 . 19857 1 300 . 1 1 50 50 LEU HD12 H 1 0.888 0.020 . 2 . . . A 50 LEU HD12 . 19857 1 301 . 1 1 50 50 LEU HD13 H 1 0.888 0.020 . 2 . . . A 50 LEU HD13 . 19857 1 302 . 1 1 50 50 LEU HD21 H 1 0.841 0.020 . 2 . . . A 50 LEU HD21 . 19857 1 303 . 1 1 50 50 LEU HD22 H 1 0.841 0.020 . 2 . . . A 50 LEU HD22 . 19857 1 304 . 1 1 50 50 LEU HD23 H 1 0.841 0.020 . 2 . . . A 50 LEU HD23 . 19857 1 305 . 1 1 50 50 LEU C C 13 177.384 0.3 . 1 . . . A 50 LEU C . 19857 1 306 . 1 1 50 50 LEU CB C 13 41.695 0.3 . 1 . . . A 50 LEU CB . 19857 1 307 . 1 1 50 50 LEU CD1 C 13 24.950 0.3 . 1 . . . A 50 LEU CD1 . 19857 1 308 . 1 1 50 50 LEU CD2 C 13 23.340 0.3 . 1 . . . A 50 LEU CD2 . 19857 1 309 . 1 1 50 50 LEU N N 15 118.969 0.3 . 1 . . . A 50 LEU N . 19857 1 310 . 1 1 51 51 TPO C C 13 174.158 0.3 . 1 . . . A 51 TPO C . 19857 1 311 . 1 1 51 51 TPO CB C 13 81.929 0.3 . 1 . . . A 51 TPO CB . 19857 1 312 . 1 1 51 51 TPO CG2 C 13 21.480 0.3 . 1 . . . A 51 TPO CG2 . 19857 1 313 . 1 1 51 51 TPO H H 1 8.291 0.020 . 1 . . . A 51 TPO H . 19857 1 314 . 1 1 51 51 TPO HB H 1 4.239 0.020 . 1 . . . A 51 TPO HB . 19857 1 315 . 1 1 51 51 TPO HG2 H 1 1.157 0.020 . 1 . . . A 51 TPO HG2 . 19857 1 316 . 1 1 51 51 TPO N N 15 103.219 0.3 . 1 . . . A 51 TPO N . 19857 1 317 . 1 1 52 52 ASP H H 1 6.789 0.020 . 1 . . . A 52 ASP H . 19857 1 318 . 1 1 52 52 ASP C C 13 176.584 0.3 . 1 . . . A 52 ASP C . 19857 1 319 . 1 1 52 52 ASP CB C 13 42.867 0.3 . 1 . . . A 52 ASP CB . 19857 1 320 . 1 1 52 52 ASP N N 15 128.469 0.3 . 1 . . . A 52 ASP N . 19857 1 321 . 1 1 53 53 GLY H H 1 8.307 0.020 . 1 . . . A 53 GLY H . 19857 1 322 . 1 1 53 53 GLY C C 13 174.215 0.3 . 1 . . . A 53 GLY C . 19857 1 323 . 1 1 53 53 GLY N N 15 109.219 0.3 . 1 . . . A 53 GLY N . 19857 1 324 . 1 1 54 54 GLU H H 1 8.385 0.020 . 1 . . . A 54 GLU H . 19857 1 325 . 1 1 54 54 GLU HB2 H 1 1.901 0.020 . 1 . . . A 54 GLU HB2 . 19857 1 326 . 1 1 54 54 GLU C C 13 175.982 0.3 . 1 . . . A 54 GLU C . 19857 1 327 . 1 1 54 54 GLU CB C 13 25.679 0.3 . 1 . . . A 54 GLU CB . 19857 1 328 . 1 1 54 54 GLU N N 15 123.094 0.3 . 1 . . . A 54 GLU N . 19857 1 329 . 1 1 55 55 ASP H H 1 8.307 0.020 . 1 . . . A 55 ASP H . 19857 1 330 . 1 1 55 55 ASP HB2 H 1 2.561 0.020 . 1 . . . A 55 ASP HB2 . 19857 1 331 . 1 1 55 55 ASP C C 13 175.857 0.3 . 1 . . . A 55 ASP C . 19857 1 332 . 1 1 55 55 ASP CB C 13 45.992 0.3 . 1 . . . A 55 ASP CB . 19857 1 333 . 1 1 55 55 ASP N N 15 128.219 0.3 . 1 . . . A 55 ASP N . 19857 1 334 . 1 1 56 56 ASP H H 1 8.174 0.020 . 1 . . . A 56 ASP H . 19857 1 335 . 1 1 56 56 ASP C C 13 175.795 0.3 . 1 . . . A 56 ASP C . 19857 1 336 . 1 1 56 56 ASP CB C 13 43.648 0.3 . 1 . . . A 56 ASP CB . 19857 1 337 . 1 1 56 56 ASP N N 15 105.344 0.3 . 1 . . . A 56 ASP N . 19857 1 338 . 1 1 57 57 VAL H H 1 8.385 0.020 . 1 . . . A 57 VAL H . 19857 1 339 . 1 1 57 57 VAL HB H 1 1.991 0.020 . 1 . . . A 57 VAL HB . 19857 1 340 . 1 1 57 57 VAL HG11 H 1 0.845 0.020 . 1 . . . A 57 VAL HG11 . 19857 1 341 . 1 1 57 57 VAL HG12 H 1 0.845 0.020 . 1 . . . A 57 VAL HG12 . 19857 1 342 . 1 1 57 57 VAL HG13 H 1 0.845 0.020 . 1 . . . A 57 VAL HG13 . 19857 1 343 . 1 1 57 57 VAL C C 13 175.567 0.3 . 1 . . . A 57 VAL C . 19857 1 344 . 1 1 57 57 VAL CB C 13 32.711 0.3 . 1 . . . A 57 VAL CB . 19857 1 345 . 1 1 57 57 VAL CG1 C 13 31.539 0.3 . 1 . . . A 57 VAL CG1 . 19857 1 346 . 1 1 57 57 VAL N N 15 120.094 0.3 . 1 . . . A 57 VAL N . 19857 1 347 . 1 1 58 58 PHE H H 1 8.002 0.020 . 1 . . . A 58 PHE H . 19857 1 348 . 1 1 58 58 PHE C C 13 174.537 0.3 . 1 . . . A 58 PHE C . 19857 1 349 . 1 1 58 58 PHE CB C 13 39.977 0.3 . 1 . . . A 58 PHE CB . 19857 1 350 . 1 1 58 58 PHE N N 15 106.219 0.3 . 1 . . . A 58 PHE N . 19857 1 351 . 1 1 59 59 ASP H H 1 8.307 0.020 . 1 . . . A 59 ASP H . 19857 1 352 . 1 1 59 59 ASP CB C 13 41.304 0.3 . 1 . . . A 59 ASP CB . 19857 1 353 . 1 1 59 59 ASP N N 15 119.844 0.3 . 1 . . . A 59 ASP N . 19857 1 354 . 1 1 60 60 PRO HB2 H 1 1.946 0.020 . 1 . . . A 60 PRO HB2 . 19857 1 355 . 1 1 60 60 PRO HD2 H 1 3.572 0.020 . 1 . . . A 60 PRO HD2 . 19857 1 356 . 1 1 60 60 PRO C C 13 176.830 0.3 . 1 . . . A 60 PRO C . 19857 1 357 . 1 1 60 60 PRO CB C 13 27.242 0.3 . 1 . . . A 60 PRO CB . 19857 1 358 . 1 1 60 60 PRO CD C 13 50.790 0.3 . 1 . . . A 60 PRO CD . 19857 1 359 . 1 1 60 60 PRO N N 15 131.844 0.3 . 1 . . . A 60 PRO N . 19857 1 360 . 1 1 61 61 ASP H H 1 8.323 0.020 . 1 . . . A 61 ASP H . 19857 1 361 . 1 1 61 61 ASP HB2 H 1 2.568 0.020 . 1 . . . A 61 ASP HB2 . 19857 1 362 . 1 1 61 61 ASP C C 13 176.348 0.3 . 1 . . . A 61 ASP C . 19857 1 363 . 1 1 61 61 ASP CB C 13 33.101 0.3 . 1 . . . A 61 ASP CB . 19857 1 364 . 1 1 61 61 ASP N N 15 109.094 0.3 . 1 . . . A 61 ASP N . 19857 1 365 . 1 1 62 62 LEU H H 1 8.385 0.020 . 1 . . . A 62 LEU H . 19857 1 366 . 1 1 62 62 LEU HD11 H 1 0.896 0.020 . 2 . . . A 62 LEU HD11 . 19857 1 367 . 1 1 62 62 LEU HD12 H 1 0.896 0.020 . 2 . . . A 62 LEU HD12 . 19857 1 368 . 1 1 62 62 LEU HD13 H 1 0.896 0.020 . 2 . . . A 62 LEU HD13 . 19857 1 369 . 1 1 62 62 LEU HD21 H 1 0.851 0.020 . 2 . . . A 62 LEU HD21 . 19857 1 370 . 1 1 62 62 LEU HD22 H 1 0.851 0.020 . 2 . . . A 62 LEU HD22 . 19857 1 371 . 1 1 62 62 LEU HD23 H 1 0.851 0.020 . 2 . . . A 62 LEU HD23 . 19857 1 372 . 1 1 62 62 LEU C C 13 177.087 0.3 . 1 . . . A 62 LEU C . 19857 1 373 . 1 1 62 62 LEU CB C 13 49.117 0.3 . 1 . . . A 62 LEU CB . 19857 1 374 . 1 1 62 62 LEU CD1 C 13 24.860 0.3 . 1 . . . A 62 LEU CD1 . 19857 1 375 . 1 1 62 62 LEU CD2 C 13 23.480 0.3 . 1 . . . A 62 LEU CD2 . 19857 1 376 . 1 1 62 62 LEU N N 15 121.469 0.3 . 1 . . . A 62 LEU N . 19857 1 377 . 1 1 63 63 ASP H H 1 8.393 0.020 . 1 . . . A 63 ASP H . 19857 1 378 . 1 1 63 63 ASP HB2 H 1 2.561 0.020 . 1 . . . A 63 ASP HB2 . 19857 1 379 . 1 1 63 63 ASP C C 13 176.075 0.3 . 1 . . . A 63 ASP C . 19857 1 380 . 1 1 63 63 ASP CB C 13 42.086 0.3 . 1 . . . A 63 ASP CB . 19857 1 381 . 1 1 63 63 ASP N N 15 132.469 0.3 . 1 . . . A 63 ASP N . 19857 1 382 . 1 1 64 64 MET H H 1 8.057 0.020 . 1 . . . A 64 MET H . 19857 1 383 . 1 1 64 64 MET CB C 13 38.570 0.3 . 1 . . . A 64 MET CB . 19857 1 384 . 1 1 64 64 MET N N 15 130.719 0.3 . 1 . . . A 64 MET N . 19857 1 385 . 1 1 65 65 GLU H H 1 8.307 0.020 . 1 . . . A 65 GLU H . 19857 1 386 . 1 1 65 65 GLU HG2 H 1 2.180 0.020 . 1 . . . A 65 GLU HG2 . 19857 1 387 . 1 1 65 65 GLU C C 13 176.208 0.3 . 1 . . . A 65 GLU C . 19857 1 388 . 1 1 65 65 GLU CB C 13 35.054 0.3 . 1 . . . A 65 GLU CB . 19857 1 389 . 1 1 65 65 GLU N N 15 124.094 0.3 . 1 . . . A 65 GLU N . 19857 1 390 . 1 1 66 66 VAL H H 1 8.307 0.020 . 1 . . . A 66 VAL H . 19857 1 391 . 1 1 66 66 VAL HB H 1 1.933 0.020 . 1 . . . A 66 VAL HB . 19857 1 392 . 1 1 66 66 VAL HG11 H 1 0.871 0.020 . 2 . . . A 66 VAL HG11 . 19857 1 393 . 1 1 66 66 VAL HG12 H 1 0.871 0.020 . 2 . . . A 66 VAL HG12 . 19857 1 394 . 1 1 66 66 VAL HG13 H 1 0.871 0.020 . 2 . . . A 66 VAL HG13 . 19857 1 395 . 1 1 66 66 VAL HG21 H 1 0.730 0.020 . 2 . . . A 66 VAL HG21 . 19857 1 396 . 1 1 66 66 VAL HG22 H 1 0.730 0.020 . 2 . . . A 66 VAL HG22 . 19857 1 397 . 1 1 66 66 VAL HG23 H 1 0.730 0.020 . 2 . . . A 66 VAL HG23 . 19857 1 398 . 1 1 66 66 VAL C C 13 175.656 0.3 . 1 . . . A 66 VAL C . 19857 1 399 . 1 1 66 66 VAL CB C 13 32.711 0.3 . 1 . . . A 66 VAL CB . 19857 1 400 . 1 1 66 66 VAL CG1 C 13 22.554 0.3 . 1 . . . A 66 VAL CG1 . 19857 1 401 . 1 1 66 66 VAL N N 15 122.219 0.3 . 1 . . . A 66 VAL N . 19857 1 402 . 1 1 67 67 VAL H H 1 10.052 0.020 . 1 . . . A 67 VAL H . 19857 1 403 . 1 1 67 67 VAL HB H 1 1.944 0.020 . 1 . . . A 67 VAL HB . 19857 1 404 . 1 1 67 67 VAL HG11 H 1 0.843 0.020 . 2 . . . A 67 VAL HG11 . 19857 1 405 . 1 1 67 67 VAL HG12 H 1 0.843 0.020 . 2 . . . A 67 VAL HG12 . 19857 1 406 . 1 1 67 67 VAL HG13 H 1 0.843 0.020 . 2 . . . A 67 VAL HG13 . 19857 1 407 . 1 1 67 67 VAL HG21 H 1 0.710 0.020 . 2 . . . A 67 VAL HG21 . 19857 1 408 . 1 1 67 67 VAL HG22 H 1 0.710 0.020 . 2 . . . A 67 VAL HG22 . 19857 1 409 . 1 1 67 67 VAL HG23 H 1 0.710 0.020 . 2 . . . A 67 VAL HG23 . 19857 1 410 . 1 1 67 67 VAL C C 13 175.643 0.3 . 1 . . . A 67 VAL C . 19857 1 411 . 1 1 67 67 VAL CB C 13 32.972 0.3 . 1 . . . A 67 VAL CB . 19857 1 412 . 1 1 67 67 VAL CG1 C 13 22.554 0.3 . 1 . . . A 67 VAL CG1 . 19857 1 413 . 1 1 67 67 VAL N N 15 113.469 0.3 . 1 . . . A 67 VAL N . 19857 1 414 . 1 1 68 68 PHE H H 1 8.362 0.020 . 1 . . . A 68 PHE H . 19857 1 415 . 1 1 68 68 PHE HB2 H 1 2.954 0.020 . 1 . . . A 68 PHE HB2 . 19857 1 416 . 1 1 68 68 PHE C C 13 175.499 0.3 . 1 . . . A 68 PHE C . 19857 1 417 . 1 1 68 68 PHE CB C 13 32.320 0.3 . 1 . . . A 68 PHE CB . 19857 1 418 . 1 1 68 68 PHE N N 15 125.469 0.3 . 1 . . . A 68 PHE N . 19857 1 419 . 1 1 69 69 GLU H H 1 8.135 0.020 . 1 . . . A 69 GLU H . 19857 1 420 . 1 1 69 69 GLU HB2 H 1 1.902 0.020 . 1 . . . A 69 GLU HB2 . 19857 1 421 . 1 1 69 69 GLU C C 13 176.182 0.3 . 1 . . . A 69 GLU C . 19857 1 422 . 1 1 69 69 GLU CB C 13 20.992 0.3 . 1 . . . A 69 GLU CB . 19857 1 423 . 1 1 69 69 GLU N N 15 108.844 0.3 . 1 . . . A 69 GLU N . 19857 1 424 . 1 1 70 70 THR H H 1 8.065 0.020 . 1 . . . A 70 THR H . 19857 1 425 . 1 1 70 70 THR HB H 1 4.205 0.020 . 1 . . . A 70 THR HB . 19857 1 426 . 1 1 70 70 THR HG21 H 1 1.202 0.020 . 1 . . . A 70 THR HG21 . 19857 1 427 . 1 1 70 70 THR HG22 H 1 1.202 0.020 . 1 . . . A 70 THR HG22 . 19857 1 428 . 1 1 70 70 THR HG23 H 1 1.202 0.020 . 1 . . . A 70 THR HG23 . 19857 1 429 . 1 1 70 70 THR C C 13 173.695 0.3 . 1 . . . A 70 THR C . 19857 1 430 . 1 1 70 70 THR CB C 13 76.851 0.3 . 1 . . . A 70 THR CB . 19857 1 431 . 1 1 70 70 THR N N 15 111.719 0.3 . 1 . . . A 70 THR N . 19857 1 432 . 1 1 71 71 GLN H H 1 8.393 0.020 . 1 . . . A 71 GLN H . 19857 1 433 . 1 1 71 71 GLN HB2 H 1 1.910 0.020 . 1 . . . A 71 GLN HB2 . 19857 1 434 . 1 1 71 71 GLN HE21 H 1 7.510 0.020 . 1 . . . A 71 GLN HE21 . 19857 1 435 . 1 1 71 71 GLN HE22 H 1 6.780 0.020 . 1 . . . A 71 GLN HE22 . 19857 1 436 . 1 1 71 71 GLN CB C 13 39.742 0.3 . 1 . . . A 71 GLN CB . 19857 1 437 . 1 1 71 71 GLN N N 15 129.594 0.3 . 1 . . . A 71 GLN N . 19857 1 stop_ save_