data_34029 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34029 _Entry.Title ; Solution structure of the m-pmv myristoylated matrix protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-02 _Entry.Accession_date 2016-08-02 _Entry.Last_release_date 2016-09-30 _Entry.Original_release_date 2016-09-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 J. Prchal J. . . . 34029 2 R. Hrabal R. . . . 34029 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID M-PMV . 34029 Matrix . 34029 Myristoylated . 34029 Retrovirus . 34029 'Viral protein' . 34029 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34029 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 420 34029 '15N chemical shifts' 116 34029 '1H chemical shifts' 533 34029 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 . . 2016-09-30 . original BMRB . 34029 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LMY 'BMRB Entry Tracking System' 34029 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34029 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.jmb.2012.07.021 _Citation.PubMed_ID 22863803 _Citation.Full_citation . _Citation.Title ; The structure of myristoylated Mason-Pfizer monkey virus matrix protein and the role of phosphatidylinositol-(4,5)-bisphosphate in its membrane binding. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 423 _Citation.Journal_issue 3 _Citation.Journal_ASTM JMOBAK _Citation.Journal_ISSN 1089-8638 _Citation.Journal_CSD 0070 _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 427 _Citation.Page_last 438 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Prchal J. . . . 34029 1 2 P. Srb P. . . . 34029 1 3 E. Hunter E. . . . 34029 1 4 T. Ruml T. . . . 34029 1 5 R. Hrabal R. . . . 34029 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34029 _Assembly.ID 1 _Assembly.Name 'Matrix protein p10' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 A yes . . . . . . 34029 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34029 _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 ; XGQELSQHERYVEQLKQALK TRGVKVKYADLLKFFDFVKD TCPWFPQEGTIDIKRWRRVG DCFQDYYNTFGPEKVPVTAF SYWNLIKELIDKKEVNPQVM AAVAQTEEILKSNSQTDLEH HHHHH ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 14923.988 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Myristoylated Matrix protein of Mason-Pfizer Monkey Virus. N-terminaly myristoylated with C-terminal extension with 20 AA from phospohoprotein (pp24) and his-tag. ; _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 . MYR . 34029 1 2 . GLY . 34029 1 3 . GLN . 34029 1 4 . GLU . 34029 1 5 . LEU . 34029 1 6 . SER . 34029 1 7 . GLN . 34029 1 8 . HIS . 34029 1 9 . GLU . 34029 1 10 . ARG . 34029 1 11 . TYR . 34029 1 12 . VAL . 34029 1 13 . GLU . 34029 1 14 . GLN . 34029 1 15 . LEU . 34029 1 16 . LYS . 34029 1 17 . GLN . 34029 1 18 . ALA . 34029 1 19 . LEU . 34029 1 20 . LYS . 34029 1 21 . THR . 34029 1 22 . ARG . 34029 1 23 . GLY . 34029 1 24 . VAL . 34029 1 25 . LYS . 34029 1 26 . VAL . 34029 1 27 . LYS . 34029 1 28 . TYR . 34029 1 29 . ALA . 34029 1 30 . ASP . 34029 1 31 . LEU . 34029 1 32 . LEU . 34029 1 33 . LYS . 34029 1 34 . PHE . 34029 1 35 . PHE . 34029 1 36 . ASP . 34029 1 37 . PHE . 34029 1 38 . VAL . 34029 1 39 . LYS . 34029 1 40 . ASP . 34029 1 41 . THR . 34029 1 42 . CYS . 34029 1 43 . PRO . 34029 1 44 . TRP . 34029 1 45 . PHE . 34029 1 46 . PRO . 34029 1 47 . GLN . 34029 1 48 . GLU . 34029 1 49 . GLY . 34029 1 50 . THR . 34029 1 51 . ILE . 34029 1 52 . ASP . 34029 1 53 . ILE . 34029 1 54 . LYS . 34029 1 55 . ARG . 34029 1 56 . TRP . 34029 1 57 . ARG . 34029 1 58 . ARG . 34029 1 59 . VAL . 34029 1 60 . GLY . 34029 1 61 . ASP . 34029 1 62 . CYS . 34029 1 63 . PHE . 34029 1 64 . GLN . 34029 1 65 . ASP . 34029 1 66 . TYR . 34029 1 67 . TYR . 34029 1 68 . ASN . 34029 1 69 . THR . 34029 1 70 . PHE . 34029 1 71 . GLY . 34029 1 72 . PRO . 34029 1 73 . GLU . 34029 1 74 . LYS . 34029 1 75 . VAL . 34029 1 76 . PRO . 34029 1 77 . VAL . 34029 1 78 . THR . 34029 1 79 . ALA . 34029 1 80 . PHE . 34029 1 81 . SER . 34029 1 82 . TYR . 34029 1 83 . TRP . 34029 1 84 . ASN . 34029 1 85 . LEU . 34029 1 86 . ILE . 34029 1 87 . LYS . 34029 1 88 . GLU . 34029 1 89 . LEU . 34029 1 90 . ILE . 34029 1 91 . ASP . 34029 1 92 . LYS . 34029 1 93 . LYS . 34029 1 94 . GLU . 34029 1 95 . VAL . 34029 1 96 . ASN . 34029 1 97 . PRO . 34029 1 98 . GLN . 34029 1 99 . VAL . 34029 1 100 . MET . 34029 1 101 . ALA . 34029 1 102 . ALA . 34029 1 103 . VAL . 34029 1 104 . ALA . 34029 1 105 . GLN . 34029 1 106 . THR . 34029 1 107 . GLU . 34029 1 108 . GLU . 34029 1 109 . ILE . 34029 1 110 . LEU . 34029 1 111 . LYS . 34029 1 112 . SER . 34029 1 113 . ASN . 34029 1 114 . SER . 34029 1 115 . GLN . 34029 1 116 . THR . 34029 1 117 . ASP . 34029 1 118 . LEU . 34029 1 119 . GLU . 34029 1 120 . HIS . 34029 1 121 . HIS . 34029 1 122 . HIS . 34029 1 123 . HIS . 34029 1 124 . HIS . 34029 1 125 . HIS . 34029 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 . MYR 1 1 34029 1 . GLY 2 2 34029 1 . GLN 3 3 34029 1 . GLU 4 4 34029 1 . LEU 5 5 34029 1 . SER 6 6 34029 1 . GLN 7 7 34029 1 . HIS 8 8 34029 1 . GLU 9 9 34029 1 . ARG 10 10 34029 1 . TYR 11 11 34029 1 . VAL 12 12 34029 1 . GLU 13 13 34029 1 . GLN 14 14 34029 1 . LEU 15 15 34029 1 . LYS 16 16 34029 1 . GLN 17 17 34029 1 . ALA 18 18 34029 1 . LEU 19 19 34029 1 . LYS 20 20 34029 1 . THR 21 21 34029 1 . ARG 22 22 34029 1 . GLY 23 23 34029 1 . VAL 24 24 34029 1 . LYS 25 25 34029 1 . VAL 26 26 34029 1 . LYS 27 27 34029 1 . TYR 28 28 34029 1 . ALA 29 29 34029 1 . ASP 30 30 34029 1 . LEU 31 31 34029 1 . LEU 32 32 34029 1 . LYS 33 33 34029 1 . PHE 34 34 34029 1 . PHE 35 35 34029 1 . ASP 36 36 34029 1 . PHE 37 37 34029 1 . VAL 38 38 34029 1 . LYS 39 39 34029 1 . ASP 40 40 34029 1 . THR 41 41 34029 1 . CYS 42 42 34029 1 . PRO 43 43 34029 1 . TRP 44 44 34029 1 . PHE 45 45 34029 1 . PRO 46 46 34029 1 . GLN 47 47 34029 1 . GLU 48 48 34029 1 . GLY 49 49 34029 1 . THR 50 50 34029 1 . ILE 51 51 34029 1 . ASP 52 52 34029 1 . ILE 53 53 34029 1 . LYS 54 54 34029 1 . ARG 55 55 34029 1 . TRP 56 56 34029 1 . ARG 57 57 34029 1 . ARG 58 58 34029 1 . VAL 59 59 34029 1 . GLY 60 60 34029 1 . ASP 61 61 34029 1 . CYS 62 62 34029 1 . PHE 63 63 34029 1 . GLN 64 64 34029 1 . ASP 65 65 34029 1 . TYR 66 66 34029 1 . TYR 67 67 34029 1 . ASN 68 68 34029 1 . THR 69 69 34029 1 . PHE 70 70 34029 1 . GLY 71 71 34029 1 . PRO 72 72 34029 1 . GLU 73 73 34029 1 . LYS 74 74 34029 1 . VAL 75 75 34029 1 . PRO 76 76 34029 1 . VAL 77 77 34029 1 . THR 78 78 34029 1 . ALA 79 79 34029 1 . PHE 80 80 34029 1 . SER 81 81 34029 1 . TYR 82 82 34029 1 . TRP 83 83 34029 1 . ASN 84 84 34029 1 . LEU 85 85 34029 1 . ILE 86 86 34029 1 . LYS 87 87 34029 1 . GLU 88 88 34029 1 . LEU 89 89 34029 1 . ILE 90 90 34029 1 . ASP 91 91 34029 1 . LYS 92 92 34029 1 . LYS 93 93 34029 1 . GLU 94 94 34029 1 . VAL 95 95 34029 1 . ASN 96 96 34029 1 . PRO 97 97 34029 1 . GLN 98 98 34029 1 . VAL 99 99 34029 1 . MET 100 100 34029 1 . ALA 101 101 34029 1 . ALA 102 102 34029 1 . VAL 103 103 34029 1 . ALA 104 104 34029 1 . GLN 105 105 34029 1 . THR 106 106 34029 1 . GLU 107 107 34029 1 . GLU 108 108 34029 1 . ILE 109 109 34029 1 . LEU 110 110 34029 1 . LYS 111 111 34029 1 . SER 112 112 34029 1 . ASN 113 113 34029 1 . SER 114 114 34029 1 . GLN 115 115 34029 1 . THR 116 116 34029 1 . ASP 117 117 34029 1 . LEU 118 118 34029 1 . GLU 119 119 34029 1 . HIS 120 120 34029 1 . HIS 121 121 34029 1 . HIS 122 122 34029 1 . HIS 123 123 34029 1 . HIS 124 124 34029 1 . HIS 125 125 34029 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 34029 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 11855 . . 'Mason-Pfizer monkey virus' MPMV . . Viruses . Betaretrovirus MPMV . . . . . . . . . . . gag . 34029 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 34029 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34029 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MYR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MYR _Chem_comp.Entry_ID 34029 _Chem_comp.ID MYR _Chem_comp.Provenance PDB _Chem_comp.Name 'MYRISTIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MYR _Chem_comp.PDB_code MYR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-24 _Chem_comp.Modified_date 2014-04-24 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MYR _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H28 O2' _Chem_comp.Formula_weight 228.371 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ICM _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 CCCCCCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 34029 MYR CCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34029 MYR CCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.385 34029 MYR CCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.385 34029 MYR InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) InChI InChI 1.03 34029 MYR O=C(O)CCCCCCCCCCCCC SMILES ACDLabs 12.01 34029 MYR TUNFSRHWOTWDNC-UHFFFAOYSA-N InChIKey InChI 1.03 34029 MYR 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 'tetradecanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34029 MYR 'tetradecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34029 MYR 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 6.748 . -0.653 . 3.744 . 6.963 -0.121 0.001 1 . 34029 MYR O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 6.160 . -1.704 . 3.756 . 6.889 -1.327 0.001 2 . 34029 MYR O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . 6.245 . 0.389 . 4.316 . 8.165 0.477 -0.004 3 . 34029 MYR C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 8.095 . -0.440 . 3.061 . 5.707 0.712 0.002 4 . 34029 MYR C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 9.236 . -1.264 . 3.627 . 4.485 -0.209 0.001 5 . 34029 MYR C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 9.578 . -0.958 . 5.081 . 3.210 0.637 0.001 6 . 34029 MYR C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 10.773 . -1.735 . 5.635 . 1.988 -0.284 0.001 7 . 34029 MYR C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 11.280 . -1.093 . 6.928 . 0.712 0.561 0.001 8 . 34029 MYR C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 12.782 . -1.170 . 7.157 . -0.510 -0.359 0.000 9 . 34029 MYR C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 13.305 . 0.171 . 7.667 . -1.785 0.486 0.001 10 . 34029 MYR C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 14.245 . 0.011 . 8.840 . -3.007 -0.435 -0.000 11 . 34029 MYR C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 14.363 . 1.259 . 9.699 . -4.282 0.410 0.000 12 . 34029 MYR C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 15.566 . 2.088 . 9.297 . -5.504 -0.510 -0.001 13 . 34029 MYR C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 15.613 . 3.507 . 9.835 . -6.780 0.335 -0.000 14 . 34029 MYR C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 16.815 . 4.232 . 9.253 . -8.002 -0.586 -0.001 15 . 34029 MYR C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 17.118 . 5.584 . 9.876 . -9.277 0.260 -0.001 16 . 34029 MYR HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no yes . . . . 5.406 . 0.165 . 4.702 . 8.942 -0.098 -0.008 17 . 34029 MYR H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 7.983 . -0.697 . 1.997 . 5.688 1.340 0.892 18 . 34029 MYR H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 8.362 . 0.623 . 3.155 . 5.688 1.341 -0.888 19 . 34029 MYR H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 8.961 . -2.327 . 3.555 . 4.504 -0.837 -0.890 20 . 34029 MYR H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 10.131 . -1.075 . 3.017 . 4.504 -0.838 0.891 21 . 34029 MYR H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 9.801 . 0.116 . 5.162 . 3.191 1.265 0.891 22 . 34029 MYR H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 8.699 . -1.197 . 5.697 . 3.191 1.266 -0.888 23 . 34029 MYR H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 10.466 . -2.771 . 5.842 . 2.007 -0.913 -0.890 24 . 34029 MYR H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 11.582 . -1.734 . 4.890 . 2.007 -0.914 0.890 25 . 34029 MYR H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 10.994 . -0.031 . 6.913 . 0.693 1.190 0.891 26 . 34029 MYR H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 10.783 . -1.594 . 7.772 . 0.693 1.191 -0.889 27 . 34029 MYR H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 12.997 . -1.951 . 7.901 . -0.491 -0.988 -0.890 28 . 34029 MYR H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 13.282 . -1.419 . 6.209 . -0.491 -0.989 0.890 29 . 34029 MYR H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 13.842 . 0.675 . 6.850 . -1.804 1.114 0.891 30 . 34029 MYR H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 12.450 . 0.788 . 7.980 . -1.804 1.115 -0.889 31 . 34029 MYR H91 H91 H91 H91 . H . . N 0 . . . 1 no no . . . . 13.877 . -0.812 . 9.471 . -2.988 -1.063 -0.891 32 . 34029 MYR H92 H92 H92 H92 . H . . N 0 . . . 1 no no . . . . 15.244 . -0.241 . 8.454 . -2.988 -1.064 0.890 33 . 34029 MYR H101 H101 H101 H101 . H . . N 0 . . . 0 no no . . . . 13.453 . 1.865 . 9.579 . -4.301 1.039 0.891 34 . 34029 MYR H102 H102 H102 H102 . H . . N 0 . . . 0 no no . . . . 14.468 . 0.961 . 10.753 . -4.301 1.040 -0.890 35 . 34029 MYR H111 H111 H111 H111 . H . . N 0 . . . 0 no no . . . . 16.467 . 1.565 . 9.650 . -5.485 -1.139 -0.891 36 . 34029 MYR H112 H112 H112 H112 . H . . N 0 . . . 0 no no . . . . 15.582 . 2.145 . 8.199 . -5.485 -1.140 0.889 37 . 34029 MYR H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . 14.692 . 4.037 . 9.550 . -6.799 0.964 0.890 38 . 34029 MYR H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . 15.697 . 3.480 . 10.931 . -6.799 0.965 -0.890 39 . 34029 MYR H131 H131 H131 H131 . H . . N 0 . . . 0 no no . . . . 17.698 . 3.590 . 9.387 . -7.983 -1.214 -0.891 40 . 34029 MYR H132 H132 H132 H132 . H . . N 0 . . . 0 no no . . . . 16.633 . 4.385 . 8.179 . -7.983 -1.215 0.889 41 . 34029 MYR H141 H141 H141 H141 . H . . N 0 . . . 0 no no . . . . 18.000 . 6.024 . 9.388 . -9.296 0.889 -0.890 42 . 34029 MYR H142 H142 H142 H142 . H . . N 0 . . . 0 no no . . . . 16.254 . 6.251 . 9.742 . -10.148 -0.396 -0.001 43 . 34029 MYR H143 H143 H143 H143 . H . . N 0 . . . 0 no no . . . . 17.319 . 5.456 . 10.950 . -9.296 0.888 0.890 44 . 34029 MYR 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 C1 O1 no N 1 . 34029 MYR 2 . SING C1 O2 no N 2 . 34029 MYR 3 . SING C1 C2 no N 3 . 34029 MYR 4 . SING O2 HO2 no N 4 . 34029 MYR 5 . SING C2 C3 no N 5 . 34029 MYR 6 . SING C2 H21 no N 6 . 34029 MYR 7 . SING C2 H22 no N 7 . 34029 MYR 8 . SING C3 C4 no N 8 . 34029 MYR 9 . SING C3 H31 no N 9 . 34029 MYR 10 . SING C3 H32 no N 10 . 34029 MYR 11 . SING C4 C5 no N 11 . 34029 MYR 12 . SING C4 H41 no N 12 . 34029 MYR 13 . SING C4 H42 no N 13 . 34029 MYR 14 . SING C5 C6 no N 14 . 34029 MYR 15 . SING C5 H51 no N 15 . 34029 MYR 16 . SING C5 H52 no N 16 . 34029 MYR 17 . SING C6 C7 no N 17 . 34029 MYR 18 . SING C6 H61 no N 18 . 34029 MYR 19 . SING C6 H62 no N 19 . 34029 MYR 20 . SING C7 C8 no N 20 . 34029 MYR 21 . SING C7 H71 no N 21 . 34029 MYR 22 . SING C7 H72 no N 22 . 34029 MYR 23 . SING C8 C9 no N 23 . 34029 MYR 24 . SING C8 H81 no N 24 . 34029 MYR 25 . SING C8 H82 no N 25 . 34029 MYR 26 . SING C9 C10 no N 26 . 34029 MYR 27 . SING C9 H91 no N 27 . 34029 MYR 28 . SING C9 H92 no N 28 . 34029 MYR 29 . SING C10 C11 no N 29 . 34029 MYR 30 . SING C10 H101 no N 30 . 34029 MYR 31 . SING C10 H102 no N 31 . 34029 MYR 32 . SING C11 C12 no N 32 . 34029 MYR 33 . SING C11 H111 no N 33 . 34029 MYR 34 . SING C11 H112 no N 34 . 34029 MYR 35 . SING C12 C13 no N 35 . 34029 MYR 36 . SING C12 H121 no N 36 . 34029 MYR 37 . SING C12 H122 no N 37 . 34029 MYR 38 . SING C13 C14 no N 38 . 34029 MYR 39 . SING C13 H131 no N 39 . 34029 MYR 40 . SING C13 H132 no N 40 . 34029 MYR 41 . SING C14 H141 no N 41 . 34029 MYR 42 . SING C14 H142 no N 42 . 34029 MYR 43 . SING C14 H143 no N 43 . 34029 MYR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34029 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.2 mM [U-99% 13C; U-99% 15N] Matrix protein p10, 100 mM potassium phosphate, 300 mM sodium chloride, 5 mM DTT, 95% H2O/5% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 34029 1 2 'Matrix protein p10' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.2 . . mM . . . . 34029 1 3 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 34029 1 4 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 34029 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34029 _Sample.ID 2 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details ; 0.2 mM [U-99% 15N] Matrix protein p10, 50 mM potassium phosphate, 150 mM sodium chloride, 5 mM DTT, 10 mg/mL Pf1 phage, 95% H2O/5% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 34029 2 2 'Matrix protein p10' '[U-99% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 34029 2 3 'Pf1 phage' 'natural abundance' . . . . . . 10 . . mg/mL . . . . 34029 2 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34029 2 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 34029 2 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 34029 _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' 600 . mM 34029 1 pH 6 . pH 34029 1 pressure 1 . atm 34029 1 temperature 298 . K 34029 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34029 _Sample_condition_list.ID 2 _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' 300 . mM 34029 2 pH 6 . pH 34029 2 pressure 1 . atm 34029 2 temperature 298 . K 34029 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34029 _Software.ID 1 _Software.Name Analysis _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34029 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34029 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34029 _Software.ID 2 _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' . . 34029 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 34029 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34029 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34029 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34029 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34029 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version 2.24 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34029 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34029 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34029 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 34029 _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 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 34029 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 34029 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 11 '2D 1H-15N HSQC IPAP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34029 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34029 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 34029 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 34029 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 34029 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34029 _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 $chem_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' . . . 34029 1 2 '2D 1H-13C HSQC' . . . 34029 1 3 '3D CBCA(CO)NH' . . . 34029 1 4 '3D HNCACB' . . . 34029 1 5 '3D HBHA(CO)NH' . . . 34029 1 6 '3D HNCO' . . . 34029 1 7 '3D HN(CO)CA' . . . 34029 1 8 '3D HCCH-TOCSY' . . . 34029 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 34029 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 GLY C C 13 176.834 0.000 . . . . . A 2 GLY C . 34029 1 2 . 1 1 2 2 GLY CA C 13 48.486 0.043 . . . . . A 2 GLY CA . 34029 1 3 . 1 1 2 2 GLY N N 15 116.196 0.000 . . . . . A 2 GLY N . 34029 1 4 . 1 1 3 3 GLN H H 1 9.310 0.002 . . . . . A 3 GLN H . 34029 1 5 . 1 1 3 3 GLN HA H 1 3.896 0.000 . . . . . A 3 GLN HA . 34029 1 6 . 1 1 3 3 GLN C C 13 178.672 0.000 . . . . . A 3 GLN C . 34029 1 7 . 1 1 3 3 GLN CA C 13 58.794 0.063 . . . . . A 3 GLN CA . 34029 1 8 . 1 1 3 3 GLN N N 15 122.228 0.041 . . . . . A 3 GLN N . 34029 1 9 . 1 1 4 4 GLU H H 1 8.489 0.007 . . . . . A 4 GLU H . 34029 1 10 . 1 1 4 4 GLU C C 13 175.504 0.000 . . . . . A 4 GLU C . 34029 1 11 . 1 1 4 4 GLU CA C 13 59.441 0.200 . . . . . A 4 GLU CA . 34029 1 12 . 1 1 4 4 GLU CB C 13 28.620 0.366 . . . . . A 4 GLU CB . 34029 1 13 . 1 1 4 4 GLU N N 15 119.529 0.033 . . . . . A 4 GLU N . 34029 1 14 . 1 1 5 5 LEU H H 1 8.307 0.026 . . . . . A 5 LEU H . 34029 1 15 . 1 1 5 5 LEU HA H 1 3.716 0.012 . . . . . A 5 LEU HA . 34029 1 16 . 1 1 5 5 LEU HB3 H 1 1.378 0.032 . . . . . A 5 LEU HB3 . 34029 1 17 . 1 1 5 5 LEU HG H 1 1.020 0.028 . . . . . A 5 LEU HG . 34029 1 18 . 1 1 5 5 LEU HD21 H 1 0.845 0.012 . . . . . A 5 LEU HD21 . 34029 1 19 . 1 1 5 5 LEU HD22 H 1 0.845 0.012 . . . . . A 5 LEU HD22 . 34029 1 20 . 1 1 5 5 LEU HD23 H 1 0.845 0.012 . . . . . A 5 LEU HD23 . 34029 1 21 . 1 1 5 5 LEU C C 13 178.276 0.000 . . . . . A 5 LEU C . 34029 1 22 . 1 1 5 5 LEU CA C 13 57.248 0.261 . . . . . A 5 LEU CA . 34029 1 23 . 1 1 5 5 LEU CB C 13 40.846 0.219 . . . . . A 5 LEU CB . 34029 1 24 . 1 1 5 5 LEU CG C 13 25.134 0.071 . . . . . A 5 LEU CG . 34029 1 25 . 1 1 5 5 LEU CD2 C 13 21.838 0.180 . . . . . A 5 LEU CD2 . 34029 1 26 . 1 1 5 5 LEU N N 15 119.584 0.035 . . . . . A 5 LEU N . 34029 1 27 . 1 1 6 6 SER H H 1 8.247 0.028 . . . . . A 6 SER H . 34029 1 28 . 1 1 6 6 SER HA H 1 4.127 0.004 . . . . . A 6 SER HA . 34029 1 29 . 1 1 6 6 SER C C 13 178.508 0.000 . . . . . A 6 SER C . 34029 1 30 . 1 1 6 6 SER CA C 13 60.401 0.142 . . . . . A 6 SER CA . 34029 1 31 . 1 1 6 6 SER CB C 13 63.483 0.189 . . . . . A 6 SER CB . 34029 1 32 . 1 1 6 6 SER N N 15 109.726 0.052 . . . . . A 6 SER N . 34029 1 33 . 1 1 7 7 GLN H H 1 7.202 0.006 . . . . . A 7 GLN H . 34029 1 34 . 1 1 7 7 GLN HA H 1 4.026 0.000 . . . . . A 7 GLN HA . 34029 1 35 . 1 1 7 7 GLN HB3 H 1 1.994 0.000 . . . . . A 7 GLN HB3 . 34029 1 36 . 1 1 7 7 GLN CA C 13 59.001 0.000 . . . . . A 7 GLN CA . 34029 1 37 . 1 1 7 7 GLN CB C 13 28.901 0.401 . . . . . A 7 GLN CB . 34029 1 38 . 1 1 7 7 GLN N N 15 117.995 0.013 . . . . . A 7 GLN N . 34029 1 39 . 1 1 8 8 HIS H H 1 7.698 0.020 . . . . . A 8 HIS H . 34029 1 40 . 1 1 8 8 HIS HB3 H 1 3.028 0.016 . . . . . A 8 HIS HB3 . 34029 1 41 . 1 1 8 8 HIS C C 13 178.622 0.000 . . . . . A 8 HIS C . 34029 1 42 . 1 1 8 8 HIS CA C 13 54.350 0.000 . . . . . A 8 HIS CA . 34029 1 43 . 1 1 8 8 HIS N N 15 119.407 0.096 . . . . . A 8 HIS N . 34029 1 44 . 1 1 9 9 GLU H H 1 8.926 0.013 . . . . . A 9 GLU H . 34029 1 45 . 1 1 9 9 GLU HA H 1 3.969 0.032 . . . . . A 9 GLU HA . 34029 1 46 . 1 1 9 9 GLU HB3 H 1 1.993 0.027 . . . . . A 9 GLU HB3 . 34029 1 47 . 1 1 9 9 GLU C C 13 178.408 0.000 . . . . . A 9 GLU C . 34029 1 48 . 1 1 9 9 GLU CA C 13 58.244 0.000 . . . . . A 9 GLU CA . 34029 1 49 . 1 1 9 9 GLU CB C 13 29.013 0.077 . . . . . A 9 GLU CB . 34029 1 50 . 1 1 9 9 GLU CG C 13 36.075 0.000 . . . . . A 9 GLU CG . 34029 1 51 . 1 1 9 9 GLU N N 15 126.605 0.052 . . . . . A 9 GLU N . 34029 1 52 . 1 1 10 10 ARG H H 1 8.910 0.022 . . . . . A 10 ARG H . 34029 1 53 . 1 1 10 10 ARG HA H 1 4.124 0.011 . . . . . A 10 ARG HA . 34029 1 54 . 1 1 10 10 ARG HB3 H 1 1.919 0.014 . . . . . A 10 ARG HB3 . 34029 1 55 . 1 1 10 10 ARG C C 13 178.599 0.000 . . . . . A 10 ARG C . 34029 1 56 . 1 1 10 10 ARG CA C 13 58.633 0.000 . . . . . A 10 ARG CA . 34029 1 57 . 1 1 10 10 ARG CB C 13 29.004 0.175 . . . . . A 10 ARG CB . 34029 1 58 . 1 1 10 10 ARG CD C 13 42.872 0.123 . . . . . A 10 ARG CD . 34029 1 59 . 1 1 10 10 ARG N N 15 118.791 0.065 . . . . . A 10 ARG N . 34029 1 60 . 1 1 11 11 TYR H H 1 7.562 0.004 . . . . . A 11 TYR H . 34029 1 61 . 1 1 11 11 TYR HA H 1 4.186 0.031 . . . . . A 11 TYR HA . 34029 1 62 . 1 1 11 11 TYR HB3 H 1 3.086 0.038 . . . . . A 11 TYR HB3 . 34029 1 63 . 1 1 11 11 TYR HD1 H 1 6.974 0.038 . . . . . A 11 TYR HD1 . 34029 1 64 . 1 1 11 11 TYR HD2 H 1 6.974 0.038 . . . . . A 11 TYR HD2 . 34029 1 65 . 1 1 11 11 TYR HE1 H 1 7.183 0.041 . . . . . A 11 TYR HE1 . 34029 1 66 . 1 1 11 11 TYR HE2 H 1 7.183 0.041 . . . . . A 11 TYR HE2 . 34029 1 67 . 1 1 11 11 TYR C C 13 176.644 0.000 . . . . . A 11 TYR C . 34029 1 68 . 1 1 11 11 TYR CA C 13 61.311 0.103 . . . . . A 11 TYR CA . 34029 1 69 . 1 1 11 11 TYR CB C 13 37.956 0.139 . . . . . A 11 TYR CB . 34029 1 70 . 1 1 11 11 TYR N N 15 121.239 0.034 . . . . . A 11 TYR N . 34029 1 71 . 1 1 12 12 VAL H H 1 8.087 0.026 . . . . . A 12 VAL H . 34029 1 72 . 1 1 12 12 VAL HA H 1 3.119 0.024 . . . . . A 12 VAL HA . 34029 1 73 . 1 1 12 12 VAL HB H 1 2.073 0.009 . . . . . A 12 VAL HB . 34029 1 74 . 1 1 12 12 VAL HG11 H 1 1.128 0.015 . . . . . A 12 VAL HG11 . 34029 1 75 . 1 1 12 12 VAL HG12 H 1 1.128 0.015 . . . . . A 12 VAL HG12 . 34029 1 76 . 1 1 12 12 VAL HG13 H 1 1.128 0.015 . . . . . A 12 VAL HG13 . 34029 1 77 . 1 1 12 12 VAL HG21 H 1 0.634 0.020 . . . . . A 12 VAL HG21 . 34029 1 78 . 1 1 12 12 VAL HG22 H 1 0.634 0.020 . . . . . A 12 VAL HG22 . 34029 1 79 . 1 1 12 12 VAL HG23 H 1 0.634 0.020 . . . . . A 12 VAL HG23 . 34029 1 80 . 1 1 12 12 VAL C C 13 177.275 0.000 . . . . . A 12 VAL C . 34029 1 81 . 1 1 12 12 VAL CA C 13 66.970 0.122 . . . . . A 12 VAL CA . 34029 1 82 . 1 1 12 12 VAL CB C 13 30.918 0.136 . . . . . A 12 VAL CB . 34029 1 83 . 1 1 12 12 VAL CG1 C 13 20.990 0.069 . . . . . A 12 VAL CG1 . 34029 1 84 . 1 1 12 12 VAL CG2 C 13 22.994 0.154 . . . . . A 12 VAL CG2 . 34029 1 85 . 1 1 12 12 VAL N N 15 119.249 0.034 . . . . . A 12 VAL N . 34029 1 86 . 1 1 13 13 GLU H H 1 7.505 0.007 . . . . . A 13 GLU H . 34029 1 87 . 1 1 13 13 GLU HA H 1 4.213 0.010 . . . . . A 13 GLU HA . 34029 1 88 . 1 1 13 13 GLU HB3 H 1 2.066 0.000 . . . . . A 13 GLU HB3 . 34029 1 89 . 1 1 13 13 GLU C C 13 175.207 0.000 . . . . . A 13 GLU C . 34029 1 90 . 1 1 13 13 GLU CA C 13 56.050 0.120 . . . . . A 13 GLU CA . 34029 1 91 . 1 1 13 13 GLU CB C 13 28.730 0.000 . . . . . A 13 GLU CB . 34029 1 92 . 1 1 13 13 GLU N N 15 117.032 0.065 . . . . . A 13 GLU N . 34029 1 93 . 1 1 14 14 GLN H H 1 7.701 0.003 . . . . . A 14 GLN H . 34029 1 94 . 1 1 14 14 GLN HA H 1 3.657 0.005 . . . . . A 14 GLN HA . 34029 1 95 . 1 1 14 14 GLN HB3 H 1 2.184 0.030 . . . . . A 14 GLN HB3 . 34029 1 96 . 1 1 14 14 GLN HG3 H 1 2.553 0.007 . . . . . A 14 GLN HG3 . 34029 1 97 . 1 1 14 14 GLN CA C 13 54.237 0.000 . . . . . A 14 GLN CA . 34029 1 98 . 1 1 14 14 GLN CB C 13 29.681 0.133 . . . . . A 14 GLN CB . 34029 1 99 . 1 1 14 14 GLN CG C 13 37.011 0.080 . . . . . A 14 GLN CG . 34029 1 100 . 1 1 14 14 GLN N N 15 120.357 0.021 . . . . . A 14 GLN N . 34029 1 101 . 1 1 15 15 LEU H H 1 8.725 0.004 . . . . . A 15 LEU H . 34029 1 102 . 1 1 15 15 LEU HA H 1 3.865 0.012 . . . . . A 15 LEU HA . 34029 1 103 . 1 1 15 15 LEU HB3 H 1 1.843 0.029 . . . . . A 15 LEU HB3 . 34029 1 104 . 1 1 15 15 LEU HG H 1 0.729 0.017 . . . . . A 15 LEU HG . 34029 1 105 . 1 1 15 15 LEU HD21 H 1 0.344 0.005 . . . . . A 15 LEU HD21 . 34029 1 106 . 1 1 15 15 LEU HD22 H 1 0.344 0.005 . . . . . A 15 LEU HD22 . 34029 1 107 . 1 1 15 15 LEU HD23 H 1 0.344 0.005 . . . . . A 15 LEU HD23 . 34029 1 108 . 1 1 15 15 LEU CA C 13 58.124 0.160 . . . . . A 15 LEU CA . 34029 1 109 . 1 1 15 15 LEU CB C 13 40.828 0.000 . . . . . A 15 LEU CB . 34029 1 110 . 1 1 15 15 LEU CG C 13 25.863 0.113 . . . . . A 15 LEU CG . 34029 1 111 . 1 1 15 15 LEU CD2 C 13 21.920 0.122 . . . . . A 15 LEU CD2 . 34029 1 112 . 1 1 15 15 LEU N N 15 123.388 0.062 . . . . . A 15 LEU N . 34029 1 113 . 1 1 16 16 LYS H H 1 8.337 0.000 . . . . . A 16 LYS H . 34029 1 114 . 1 1 16 16 LYS HA H 1 3.737 0.012 . . . . . A 16 LYS HA . 34029 1 115 . 1 1 16 16 LYS HB3 H 1 1.751 0.023 . . . . . A 16 LYS HB3 . 34029 1 116 . 1 1 16 16 LYS HG3 H 1 1.350 0.017 . . . . . A 16 LYS HG3 . 34029 1 117 . 1 1 16 16 LYS HD3 H 1 1.732 0.021 . . . . . A 16 LYS HD3 . 34029 1 118 . 1 1 16 16 LYS HE3 H 1 2.928 0.000 . . . . . A 16 LYS HE3 . 34029 1 119 . 1 1 16 16 LYS C C 13 177.817 0.000 . . . . . A 16 LYS C . 34029 1 120 . 1 1 16 16 LYS CA C 13 60.352 0.146 . . . . . A 16 LYS CA . 34029 1 121 . 1 1 16 16 LYS CB C 13 32.106 0.143 . . . . . A 16 LYS CB . 34029 1 122 . 1 1 16 16 LYS CG C 13 25.804 0.182 . . . . . A 16 LYS CG . 34029 1 123 . 1 1 16 16 LYS CD C 13 29.064 0.203 . . . . . A 16 LYS CD . 34029 1 124 . 1 1 16 16 LYS CE C 13 41.467 0.171 . . . . . A 16 LYS CE . 34029 1 125 . 1 1 16 16 LYS N N 15 117.767 0.000 . . . . . A 16 LYS N . 34029 1 126 . 1 1 17 17 GLN H H 1 7.862 0.013 . . . . . A 17 GLN H . 34029 1 127 . 1 1 17 17 GLN HA H 1 3.864 0.000 . . . . . A 17 GLN HA . 34029 1 128 . 1 1 17 17 GLN HB3 H 1 2.051 0.000 . . . . . A 17 GLN HB3 . 34029 1 129 . 1 1 17 17 GLN CA C 13 58.307 0.000 . . . . . A 17 GLN CA . 34029 1 130 . 1 1 17 17 GLN CB C 13 27.850 0.062 . . . . . A 17 GLN CB . 34029 1 131 . 1 1 17 17 GLN N N 15 117.498 0.015 . . . . . A 17 GLN N . 34029 1 132 . 1 1 18 18 ALA H H 1 8.103 0.002 . . . . . A 18 ALA H . 34029 1 133 . 1 1 18 18 ALA HA H 1 3.794 0.008 . . . . . A 18 ALA HA . 34029 1 134 . 1 1 18 18 ALA HB1 H 1 1.370 0.041 . . . . . A 18 ALA HB1 . 34029 1 135 . 1 1 18 18 ALA HB2 H 1 1.370 0.041 . . . . . A 18 ALA HB2 . 34029 1 136 . 1 1 18 18 ALA HB3 H 1 1.370 0.041 . . . . . A 18 ALA HB3 . 34029 1 137 . 1 1 18 18 ALA C C 13 179.147 0.000 . . . . . A 18 ALA C . 34029 1 138 . 1 1 18 18 ALA CA C 13 54.792 0.091 . . . . . A 18 ALA CA . 34029 1 139 . 1 1 18 18 ALA CB C 13 17.701 0.120 . . . . . A 18 ALA CB . 34029 1 140 . 1 1 18 18 ALA N N 15 122.141 0.021 . . . . . A 18 ALA N . 34029 1 141 . 1 1 19 19 LEU H H 1 8.168 0.021 . . . . . A 19 LEU H . 34029 1 142 . 1 1 19 19 LEU HA H 1 3.784 0.028 . . . . . A 19 LEU HA . 34029 1 143 . 1 1 19 19 LEU HB3 H 1 1.714 0.027 . . . . . A 19 LEU HB3 . 34029 1 144 . 1 1 19 19 LEU HG H 1 0.744 0.008 . . . . . A 19 LEU HG . 34029 1 145 . 1 1 19 19 LEU HD21 H 1 0.635 0.010 . . . . . A 19 LEU HD21 . 34029 1 146 . 1 1 19 19 LEU HD22 H 1 0.635 0.010 . . . . . A 19 LEU HD22 . 34029 1 147 . 1 1 19 19 LEU HD23 H 1 0.635 0.010 . . . . . A 19 LEU HD23 . 34029 1 148 . 1 1 19 19 LEU C C 13 174.936 0.000 . . . . . A 19 LEU C . 34029 1 149 . 1 1 19 19 LEU CA C 13 57.731 0.142 . . . . . A 19 LEU CA . 34029 1 150 . 1 1 19 19 LEU CB C 13 40.702 0.117 . . . . . A 19 LEU CB . 34029 1 151 . 1 1 19 19 LEU CG C 13 25.133 0.119 . . . . . A 19 LEU CG . 34029 1 152 . 1 1 19 19 LEU CD2 C 13 22.371 0.190 . . . . . A 19 LEU CD2 . 34029 1 153 . 1 1 19 19 LEU N N 15 117.278 0.124 . . . . . A 19 LEU N . 34029 1 154 . 1 1 20 20 LYS H H 1 7.900 0.000 . . . . . A 20 LYS H . 34029 1 155 . 1 1 20 20 LYS C C 13 177.981 0.000 . . . . . A 20 LYS C . 34029 1 156 . 1 1 20 20 LYS CA C 13 58.805 0.000 . . . . . A 20 LYS CA . 34029 1 157 . 1 1 20 20 LYS CB C 13 32.069 0.000 . . . . . A 20 LYS CB . 34029 1 158 . 1 1 20 20 LYS N N 15 119.422 0.122 . . . . . A 20 LYS N . 34029 1 159 . 1 1 21 21 THR H H 1 7.825 0.003 . . . . . A 21 THR H . 34029 1 160 . 1 1 21 21 THR HA H 1 4.126 0.010 . . . . . A 21 THR HA . 34029 1 161 . 1 1 21 21 THR HB H 1 4.217 0.014 . . . . . A 21 THR HB . 34029 1 162 . 1 1 21 21 THR HG21 H 1 1.363 0.021 . . . . . A 21 THR HG21 . 34029 1 163 . 1 1 21 21 THR HG22 H 1 1.363 0.021 . . . . . A 21 THR HG22 . 34029 1 164 . 1 1 21 21 THR HG23 H 1 1.363 0.021 . . . . . A 21 THR HG23 . 34029 1 165 . 1 1 21 21 THR CA C 13 64.649 0.078 . . . . . A 21 THR CA . 34029 1 166 . 1 1 21 21 THR CB C 13 69.071 0.086 . . . . . A 21 THR CB . 34029 1 167 . 1 1 21 21 THR CG2 C 13 21.320 0.168 . . . . . A 21 THR CG2 . 34029 1 168 . 1 1 21 21 THR N N 15 111.880 0.033 . . . . . A 21 THR N . 34029 1 169 . 1 1 22 22 ARG H H 1 7.317 0.023 . . . . . A 22 ARG H . 34029 1 170 . 1 1 22 22 ARG HA H 1 4.375 0.022 . . . . . A 22 ARG HA . 34029 1 171 . 1 1 22 22 ARG HB3 H 1 2.122 0.037 . . . . . A 22 ARG HB3 . 34029 1 172 . 1 1 22 22 ARG HG3 H 1 1.607 0.045 . . . . . A 22 ARG HG3 . 34029 1 173 . 1 1 22 22 ARG C C 13 176.364 0.000 . . . . . A 22 ARG C . 34029 1 174 . 1 1 22 22 ARG CA C 13 54.157 0.074 . . . . . A 22 ARG CA . 34029 1 175 . 1 1 22 22 ARG CB C 13 29.383 0.000 . . . . . A 22 ARG CB . 34029 1 176 . 1 1 22 22 ARG N N 15 118.792 0.190 . . . . . A 22 ARG N . 34029 1 177 . 1 1 23 23 GLY H H 1 7.882 0.025 . . . . . A 23 GLY H . 34029 1 178 . 1 1 23 23 GLY HA2 H 1 3.854 0.030 . . . . . A 23 GLY HA2 . 34029 1 179 . 1 1 23 23 GLY C C 13 174.154 0.000 . . . . . A 23 GLY C . 34029 1 180 . 1 1 23 23 GLY CA C 13 45.953 0.000 . . . . . A 23 GLY CA . 34029 1 181 . 1 1 23 23 GLY N N 15 108.428 0.026 . . . . . A 23 GLY N . 34029 1 182 . 1 1 24 24 VAL H H 1 7.431 0.012 . . . . . A 24 VAL H . 34029 1 183 . 1 1 24 24 VAL HA H 1 4.036 0.027 . . . . . A 24 VAL HA . 34029 1 184 . 1 1 24 24 VAL HB H 1 2.012 0.025 . . . . . A 24 VAL HB . 34029 1 185 . 1 1 24 24 VAL HG21 H 1 0.912 0.032 . . . . . A 24 VAL HG21 . 34029 1 186 . 1 1 24 24 VAL HG22 H 1 0.912 0.032 . . . . . A 24 VAL HG22 . 34029 1 187 . 1 1 24 24 VAL HG23 H 1 0.912 0.032 . . . . . A 24 VAL HG23 . 34029 1 188 . 1 1 24 24 VAL C C 13 175.601 0.000 . . . . . A 24 VAL C . 34029 1 189 . 1 1 24 24 VAL CA C 13 61.635 0.152 . . . . . A 24 VAL CA . 34029 1 190 . 1 1 24 24 VAL CB C 13 32.589 0.154 . . . . . A 24 VAL CB . 34029 1 191 . 1 1 24 24 VAL CG2 C 13 20.635 0.137 . . . . . A 24 VAL CG2 . 34029 1 192 . 1 1 24 24 VAL N N 15 117.319 0.066 . . . . . A 24 VAL N . 34029 1 193 . 1 1 25 25 LYS H H 1 8.665 0.010 . . . . . A 25 LYS H . 34029 1 194 . 1 1 25 25 LYS HA H 1 4.336 0.007 . . . . . A 25 LYS HA . 34029 1 195 . 1 1 25 25 LYS HB3 H 1 1.713 0.021 . . . . . A 25 LYS HB3 . 34029 1 196 . 1 1 25 25 LYS HE3 H 1 2.939 0.000 . . . . . A 25 LYS HE3 . 34029 1 197 . 1 1 25 25 LYS C C 13 175.550 0.000 . . . . . A 25 LYS C . 34029 1 198 . 1 1 25 25 LYS CA C 13 55.801 0.105 . . . . . A 25 LYS CA . 34029 1 199 . 1 1 25 25 LYS CB C 13 32.216 0.144 . . . . . A 25 LYS CB . 34029 1 200 . 1 1 25 25 LYS CG C 13 24.662 0.000 . . . . . A 25 LYS CG . 34029 1 201 . 1 1 25 25 LYS CD C 13 29.055 0.000 . . . . . A 25 LYS CD . 34029 1 202 . 1 1 25 25 LYS CE C 13 41.864 0.022 . . . . . A 25 LYS CE . 34029 1 203 . 1 1 25 25 LYS N N 15 127.424 0.051 . . . . . A 25 LYS N . 34029 1 204 . 1 1 26 26 VAL H H 1 7.545 0.004 . . . . . A 26 VAL H . 34029 1 205 . 1 1 26 26 VAL HA H 1 4.140 0.020 . . . . . A 26 VAL HA . 34029 1 206 . 1 1 26 26 VAL HB H 1 1.812 0.026 . . . . . A 26 VAL HB . 34029 1 207 . 1 1 26 26 VAL HG11 H 1 0.747 0.019 . . . . . A 26 VAL HG11 . 34029 1 208 . 1 1 26 26 VAL HG12 H 1 0.747 0.019 . . . . . A 26 VAL HG12 . 34029 1 209 . 1 1 26 26 VAL HG13 H 1 0.747 0.019 . . . . . A 26 VAL HG13 . 34029 1 210 . 1 1 26 26 VAL HG21 H 1 0.691 0.014 . . . . . A 26 VAL HG21 . 34029 1 211 . 1 1 26 26 VAL HG22 H 1 0.691 0.014 . . . . . A 26 VAL HG22 . 34029 1 212 . 1 1 26 26 VAL HG23 H 1 0.691 0.014 . . . . . A 26 VAL HG23 . 34029 1 213 . 1 1 26 26 VAL C C 13 174.206 0.000 . . . . . A 26 VAL C . 34029 1 214 . 1 1 26 26 VAL CA C 13 60.316 0.114 . . . . . A 26 VAL CA . 34029 1 215 . 1 1 26 26 VAL CB C 13 33.920 0.101 . . . . . A 26 VAL CB . 34029 1 216 . 1 1 26 26 VAL CG1 C 13 20.833 0.089 . . . . . A 26 VAL CG1 . 34029 1 217 . 1 1 26 26 VAL CG2 C 13 21.033 0.077 . . . . . A 26 VAL CG2 . 34029 1 218 . 1 1 26 26 VAL N N 15 120.764 0.054 . . . . . A 26 VAL N . 34029 1 219 . 1 1 27 27 LYS H H 1 8.608 0.012 . . . . . A 27 LYS H . 34029 1 220 . 1 1 27 27 LYS HA H 1 4.115 0.000 . . . . . A 27 LYS HA . 34029 1 221 . 1 1 27 27 LYS HB3 H 1 1.661 0.005 . . . . . A 27 LYS HB3 . 34029 1 222 . 1 1 27 27 LYS HG3 H 1 1.502 0.028 . . . . . A 27 LYS HG3 . 34029 1 223 . 1 1 27 27 LYS HD3 H 1 1.707 0.006 . . . . . A 27 LYS HD3 . 34029 1 224 . 1 1 27 27 LYS HE3 H 1 2.952 0.000 . . . . . A 27 LYS HE3 . 34029 1 225 . 1 1 27 27 LYS CA C 13 55.211 0.000 . . . . . A 27 LYS CA . 34029 1 226 . 1 1 27 27 LYS CB C 13 31.856 0.221 . . . . . A 27 LYS CB . 34029 1 227 . 1 1 27 27 LYS CG C 13 24.521 0.173 . . . . . A 27 LYS CG . 34029 1 228 . 1 1 27 27 LYS CD C 13 28.992 0.052 . . . . . A 27 LYS CD . 34029 1 229 . 1 1 27 27 LYS CE C 13 41.820 0.000 . . . . . A 27 LYS CE . 34029 1 230 . 1 1 27 27 LYS N N 15 125.707 0.059 . . . . . A 27 LYS N . 34029 1 231 . 1 1 28 28 TYR H H 1 8.697 0.005 . . . . . A 28 TYR H . 34029 1 232 . 1 1 28 28 TYR CA C 13 56.418 0.000 . . . . . A 28 TYR CA . 34029 1 233 . 1 1 28 28 TYR CB C 13 37.037 0.000 . . . . . A 28 TYR CB . 34029 1 234 . 1 1 28 28 TYR N N 15 126.870 0.013 . . . . . A 28 TYR N . 34029 1 235 . 1 1 29 29 ALA H H 1 8.326 0.004 . . . . . A 29 ALA H . 34029 1 236 . 1 1 29 29 ALA HA H 1 3.712 0.004 . . . . . A 29 ALA HA . 34029 1 237 . 1 1 29 29 ALA HB1 H 1 1.231 0.008 . . . . . A 29 ALA HB1 . 34029 1 238 . 1 1 29 29 ALA HB2 H 1 1.231 0.008 . . . . . A 29 ALA HB2 . 34029 1 239 . 1 1 29 29 ALA HB3 H 1 1.231 0.008 . . . . . A 29 ALA HB3 . 34029 1 240 . 1 1 29 29 ALA C C 13 180.210 0.000 . . . . . A 29 ALA C . 34029 1 241 . 1 1 29 29 ALA CA C 13 54.911 0.041 . . . . . A 29 ALA CA . 34029 1 242 . 1 1 29 29 ALA CB C 13 18.034 0.069 . . . . . A 29 ALA CB . 34029 1 243 . 1 1 29 29 ALA N N 15 120.712 0.148 . . . . . A 29 ALA N . 34029 1 244 . 1 1 30 30 ASP H H 1 6.913 0.024 . . . . . A 30 ASP H . 34029 1 245 . 1 1 30 30 ASP HA H 1 4.379 0.014 . . . . . A 30 ASP HA . 34029 1 246 . 1 1 30 30 ASP HB3 H 1 2.708 0.029 . . . . . A 30 ASP HB3 . 34029 1 247 . 1 1 30 30 ASP C C 13 178.427 0.000 . . . . . A 30 ASP C . 34029 1 248 . 1 1 30 30 ASP CA C 13 54.047 0.000 . . . . . A 30 ASP CA . 34029 1 249 . 1 1 30 30 ASP CB C 13 39.962 0.011 . . . . . A 30 ASP CB . 34029 1 250 . 1 1 30 30 ASP N N 15 117.166 0.088 . . . . . A 30 ASP N . 34029 1 251 . 1 1 31 31 LEU H H 1 7.543 0.024 . . . . . A 31 LEU H . 34029 1 252 . 1 1 31 31 LEU HA H 1 3.491 0.009 . . . . . A 31 LEU HA . 34029 1 253 . 1 1 31 31 LEU HG H 1 0.595 0.006 . . . . . A 31 LEU HG . 34029 1 254 . 1 1 31 31 LEU HD21 H 1 0.562 0.011 . . . . . A 31 LEU HD21 . 34029 1 255 . 1 1 31 31 LEU HD22 H 1 0.562 0.011 . . . . . A 31 LEU HD22 . 34029 1 256 . 1 1 31 31 LEU HD23 H 1 0.562 0.011 . . . . . A 31 LEU HD23 . 34029 1 257 . 1 1 31 31 LEU CA C 13 56.841 0.076 . . . . . A 31 LEU CA . 34029 1 258 . 1 1 31 31 LEU CB C 13 41.062 0.332 . . . . . A 31 LEU CB . 34029 1 259 . 1 1 31 31 LEU CG C 13 25.469 0.064 . . . . . A 31 LEU CG . 34029 1 260 . 1 1 31 31 LEU CD2 C 13 23.759 0.105 . . . . . A 31 LEU CD2 . 34029 1 261 . 1 1 31 31 LEU N N 15 123.104 0.070 . . . . . A 31 LEU N . 34029 1 262 . 1 1 32 32 LEU H H 1 7.947 0.005 . . . . . A 32 LEU H . 34029 1 263 . 1 1 32 32 LEU HA H 1 3.611 0.009 . . . . . A 32 LEU HA . 34029 1 264 . 1 1 32 32 LEU HB3 H 1 1.307 0.010 . . . . . A 32 LEU HB3 . 34029 1 265 . 1 1 32 32 LEU HG H 1 0.803 0.014 . . . . . A 32 LEU HG . 34029 1 266 . 1 1 32 32 LEU C C 13 179.120 0.000 . . . . . A 32 LEU C . 34029 1 267 . 1 1 32 32 LEU CA C 13 58.103 0.083 . . . . . A 32 LEU CA . 34029 1 268 . 1 1 32 32 LEU CB C 13 40.594 0.127 . . . . . A 32 LEU CB . 34029 1 269 . 1 1 32 32 LEU CG C 13 25.404 0.170 . . . . . A 32 LEU CG . 34029 1 270 . 1 1 32 32 LEU CD2 C 13 21.734 0.105 . . . . . A 32 LEU CD2 . 34029 1 271 . 1 1 32 32 LEU N N 15 117.469 0.003 . . . . . A 32 LEU N . 34029 1 272 . 1 1 33 33 LYS H H 1 7.189 0.033 . . . . . A 33 LYS H . 34029 1 273 . 1 1 33 33 LYS HA H 1 4.202 0.018 . . . . . A 33 LYS HA . 34029 1 274 . 1 1 33 33 LYS HB3 H 1 1.910 0.009 . . . . . A 33 LYS HB3 . 34029 1 275 . 1 1 33 33 LYS C C 13 180.044 0.000 . . . . . A 33 LYS C . 34029 1 276 . 1 1 33 33 LYS CA C 13 59.081 0.088 . . . . . A 33 LYS CA . 34029 1 277 . 1 1 33 33 LYS CB C 13 31.735 0.101 . . . . . A 33 LYS CB . 34029 1 278 . 1 1 33 33 LYS N N 15 118.074 0.054 . . . . . A 33 LYS N . 34029 1 279 . 1 1 34 34 PHE H H 1 7.768 0.035 . . . . . A 34 PHE H . 34029 1 280 . 1 1 34 34 PHE HB3 H 1 3.151 0.000 . . . . . A 34 PHE HB3 . 34029 1 281 . 1 1 34 34 PHE HD1 H 1 6.812 0.004 . . . . . A 34 PHE HD1 . 34029 1 282 . 1 1 34 34 PHE HD2 H 1 6.812 0.004 . . . . . A 34 PHE HD2 . 34029 1 283 . 1 1 34 34 PHE HE1 H 1 7.002 0.011 . . . . . A 34 PHE HE1 . 34029 1 284 . 1 1 34 34 PHE HE2 H 1 7.002 0.011 . . . . . A 34 PHE HE2 . 34029 1 285 . 1 1 34 34 PHE CA C 13 60.297 0.106 . . . . . A 34 PHE CA . 34029 1 286 . 1 1 34 34 PHE CB C 13 37.243 0.000 . . . . . A 34 PHE CB . 34029 1 287 . 1 1 34 34 PHE N N 15 122.977 0.027 . . . . . A 34 PHE N . 34029 1 288 . 1 1 35 35 PHE H H 1 8.560 0.029 . . . . . A 35 PHE H . 34029 1 289 . 1 1 35 35 PHE HA H 1 3.800 0.025 . . . . . A 35 PHE HA . 34029 1 290 . 1 1 35 35 PHE HB3 H 1 2.897 0.020 . . . . . A 35 PHE HB3 . 34029 1 291 . 1 1 35 35 PHE HD1 H 1 6.933 0.012 . . . . . A 35 PHE HD1 . 34029 1 292 . 1 1 35 35 PHE HD2 H 1 6.933 0.012 . . . . . A 35 PHE HD2 . 34029 1 293 . 1 1 35 35 PHE HE1 H 1 6.637 0.035 . . . . . A 35 PHE HE1 . 34029 1 294 . 1 1 35 35 PHE HE2 H 1 6.637 0.035 . . . . . A 35 PHE HE2 . 34029 1 295 . 1 1 35 35 PHE C C 13 176.354 0.000 . . . . . A 35 PHE C . 34029 1 296 . 1 1 35 35 PHE CA C 13 61.813 0.104 . . . . . A 35 PHE CA . 34029 1 297 . 1 1 35 35 PHE CB C 13 37.165 0.139 . . . . . A 35 PHE CB . 34029 1 298 . 1 1 35 35 PHE N N 15 120.299 0.065 . . . . . A 35 PHE N . 34029 1 299 . 1 1 36 36 ASP H H 1 8.338 0.021 . . . . . A 36 ASP H . 34029 1 300 . 1 1 36 36 ASP C C 13 177.087 0.000 . . . . . A 36 ASP C . 34029 1 301 . 1 1 36 36 ASP CA C 13 58.278 0.000 . . . . . A 36 ASP CA . 34029 1 302 . 1 1 36 36 ASP CB C 13 39.578 0.000 . . . . . A 36 ASP CB . 34029 1 303 . 1 1 36 36 ASP N N 15 119.969 0.060 . . . . . A 36 ASP N . 34029 1 304 . 1 1 37 37 PHE H H 1 7.860 0.012 . . . . . A 37 PHE H . 34029 1 305 . 1 1 37 37 PHE HB3 H 1 2.765 0.010 . . . . . A 37 PHE HB3 . 34029 1 306 . 1 1 37 37 PHE HD1 H 1 7.540 0.011 . . . . . A 37 PHE HD1 . 34029 1 307 . 1 1 37 37 PHE HD2 H 1 7.540 0.011 . . . . . A 37 PHE HD2 . 34029 1 308 . 1 1 37 37 PHE C C 13 178.788 0.000 . . . . . A 37 PHE C . 34029 1 309 . 1 1 37 37 PHE CA C 13 61.416 0.018 . . . . . A 37 PHE CA . 34029 1 310 . 1 1 37 37 PHE CB C 13 38.369 0.000 . . . . . A 37 PHE CB . 34029 1 311 . 1 1 37 37 PHE N N 15 122.901 0.079 . . . . . A 37 PHE N . 34029 1 312 . 1 1 38 38 VAL H H 1 8.451 0.015 . . . . . A 38 VAL H . 34029 1 313 . 1 1 38 38 VAL HA H 1 3.100 0.020 . . . . . A 38 VAL HA . 34029 1 314 . 1 1 38 38 VAL HB H 1 2.306 0.009 . . . . . A 38 VAL HB . 34029 1 315 . 1 1 38 38 VAL HG11 H 1 0.698 0.008 . . . . . A 38 VAL HG11 . 34029 1 316 . 1 1 38 38 VAL HG12 H 1 0.698 0.008 . . . . . A 38 VAL HG12 . 34029 1 317 . 1 1 38 38 VAL HG13 H 1 0.698 0.008 . . . . . A 38 VAL HG13 . 34029 1 318 . 1 1 38 38 VAL HG21 H 1 0.510 0.006 . . . . . A 38 VAL HG21 . 34029 1 319 . 1 1 38 38 VAL HG22 H 1 0.510 0.006 . . . . . A 38 VAL HG22 . 34029 1 320 . 1 1 38 38 VAL HG23 H 1 0.510 0.006 . . . . . A 38 VAL HG23 . 34029 1 321 . 1 1 38 38 VAL C C 13 176.147 0.000 . . . . . A 38 VAL C . 34029 1 322 . 1 1 38 38 VAL CA C 13 67.153 0.135 . . . . . A 38 VAL CA . 34029 1 323 . 1 1 38 38 VAL CB C 13 30.606 0.100 . . . . . A 38 VAL CB . 34029 1 324 . 1 1 38 38 VAL CG1 C 13 23.771 0.104 . . . . . A 38 VAL CG1 . 34029 1 325 . 1 1 38 38 VAL CG2 C 13 20.966 0.084 . . . . . A 38 VAL CG2 . 34029 1 326 . 1 1 38 38 VAL N N 15 122.329 0.037 . . . . . A 38 VAL N . 34029 1 327 . 1 1 39 39 LYS H H 1 7.581 0.015 . . . . . A 39 LYS H . 34029 1 328 . 1 1 39 39 LYS HA H 1 3.473 0.016 . . . . . A 39 LYS HA . 34029 1 329 . 1 1 39 39 LYS HB3 H 1 2.010 0.004 . . . . . A 39 LYS HB3 . 34029 1 330 . 1 1 39 39 LYS HG3 H 1 1.403 0.020 . . . . . A 39 LYS HG3 . 34029 1 331 . 1 1 39 39 LYS HD3 H 1 1.580 0.020 . . . . . A 39 LYS HD3 . 34029 1 332 . 1 1 39 39 LYS HE3 H 1 2.954 0.005 . . . . . A 39 LYS HE3 . 34029 1 333 . 1 1 39 39 LYS C C 13 176.361 0.000 . . . . . A 39 LYS C . 34029 1 334 . 1 1 39 39 LYS CA C 13 59.519 0.098 . . . . . A 39 LYS CA . 34029 1 335 . 1 1 39 39 LYS CB C 13 31.628 0.075 . . . . . A 39 LYS CB . 34029 1 336 . 1 1 39 39 LYS CG C 13 24.751 0.123 . . . . . A 39 LYS CG . 34029 1 337 . 1 1 39 39 LYS CD C 13 29.057 0.168 . . . . . A 39 LYS CD . 34029 1 338 . 1 1 39 39 LYS CE C 13 41.934 0.000 . . . . . A 39 LYS CE . 34029 1 339 . 1 1 39 39 LYS N N 15 118.837 0.111 . . . . . A 39 LYS N . 34029 1 340 . 1 1 40 40 ASP H H 1 8.052 0.006 . . . . . A 40 ASP H . 34029 1 341 . 1 1 40 40 ASP HA H 1 4.260 0.030 . . . . . A 40 ASP HA . 34029 1 342 . 1 1 40 40 ASP HB3 H 1 2.620 0.011 . . . . . A 40 ASP HB3 . 34029 1 343 . 1 1 40 40 ASP CA C 13 56.580 0.117 . . . . . A 40 ASP CA . 34029 1 344 . 1 1 40 40 ASP CB C 13 40.977 0.165 . . . . . A 40 ASP CB . 34029 1 345 . 1 1 40 40 ASP N N 15 116.211 0.036 . . . . . A 40 ASP N . 34029 1 346 . 1 1 41 41 THR H H 1 7.707 0.000 . . . . . A 41 THR H . 34029 1 347 . 1 1 41 41 THR HG1 H 1 6.141 0.007 . . . . . A 41 THR HG1 . 34029 1 348 . 1 1 41 41 THR C C 13 174.559 0.000 . . . . . A 41 THR C . 34029 1 349 . 1 1 41 41 THR CA C 13 64.632 0.000 . . . . . A 41 THR CA . 34029 1 350 . 1 1 41 41 THR CB C 13 69.314 0.000 . . . . . A 41 THR CB . 34029 1 351 . 1 1 41 41 THR N N 15 112.456 0.000 . . . . . A 41 THR N . 34029 1 352 . 1 1 42 42 CYS H H 1 8.344 0.008 . . . . . A 42 CYS H . 34029 1 353 . 1 1 42 42 CYS CA C 13 55.865 0.000 . . . . . A 42 CYS CA . 34029 1 354 . 1 1 42 42 CYS CB C 13 28.500 0.000 . . . . . A 42 CYS CB . 34029 1 355 . 1 1 42 42 CYS N N 15 118.067 0.191 . . . . . A 42 CYS N . 34029 1 356 . 1 1 43 43 PRO HA H 1 3.987 0.000 . . . . . A 43 PRO HA . 34029 1 357 . 1 1 43 43 PRO HB3 H 1 2.445 0.033 . . . . . A 43 PRO HB3 . 34029 1 358 . 1 1 43 43 PRO HG3 H 1 2.090 0.024 . . . . . A 43 PRO HG3 . 34029 1 359 . 1 1 43 43 PRO HD3 H 1 3.905 0.034 . . . . . A 43 PRO HD3 . 34029 1 360 . 1 1 43 43 PRO C C 13 176.688 0.000 . . . . . A 43 PRO C . 34029 1 361 . 1 1 43 43 PRO CA C 13 65.206 0.126 . . . . . A 43 PRO CA . 34029 1 362 . 1 1 43 43 PRO CB C 13 30.767 0.176 . . . . . A 43 PRO CB . 34029 1 363 . 1 1 43 43 PRO CG C 13 27.177 0.068 . . . . . A 43 PRO CG . 34029 1 364 . 1 1 43 43 PRO CD C 13 50.504 0.226 . . . . . A 43 PRO CD . 34029 1 365 . 1 1 44 44 TRP H H 1 6.632 0.006 . . . . . A 44 TRP H . 34029 1 366 . 1 1 44 44 TRP HA H 1 4.361 0.042 . . . . . A 44 TRP HA . 34029 1 367 . 1 1 44 44 TRP HE1 H 1 9.959 0.003 . . . . . A 44 TRP HE1 . 34029 1 368 . 1 1 44 44 TRP HE3 H 1 7.487 0.000 . . . . . A 44 TRP HE3 . 34029 1 369 . 1 1 44 44 TRP HZ2 H 1 7.042 0.000 . . . . . A 44 TRP HZ2 . 34029 1 370 . 1 1 44 44 TRP HZ3 H 1 6.794 0.000 . . . . . A 44 TRP HZ3 . 34029 1 371 . 1 1 44 44 TRP C C 13 176.982 0.000 . . . . . A 44 TRP C . 34029 1 372 . 1 1 44 44 TRP CA C 13 61.758 0.000 . . . . . A 44 TRP CA . 34029 1 373 . 1 1 44 44 TRP CB C 13 27.771 0.039 . . . . . A 44 TRP CB . 34029 1 374 . 1 1 44 44 TRP N N 15 113.805 0.043 . . . . . A 44 TRP N . 34029 1 375 . 1 1 44 44 TRP NE1 N 15 128.378 0.000 . . . . . A 44 TRP NE1 . 34029 1 376 . 1 1 45 45 PHE H H 1 7.302 0.007 . . . . . A 45 PHE H . 34029 1 377 . 1 1 45 45 PHE HA H 1 4.043 0.012 . . . . . A 45 PHE HA . 34029 1 378 . 1 1 45 45 PHE HD1 H 1 6.785 0.014 . . . . . A 45 PHE HD1 . 34029 1 379 . 1 1 45 45 PHE HD2 H 1 6.785 0.014 . . . . . A 45 PHE HD2 . 34029 1 380 . 1 1 45 45 PHE HE1 H 1 6.932 0.000 . . . . . A 45 PHE HE1 . 34029 1 381 . 1 1 45 45 PHE HE2 H 1 6.932 0.000 . . . . . A 45 PHE HE2 . 34029 1 382 . 1 1 45 45 PHE CA C 13 62.990 0.104 . . . . . A 45 PHE CA . 34029 1 383 . 1 1 45 45 PHE CB C 13 35.109 0.000 . . . . . A 45 PHE CB . 34029 1 384 . 1 1 45 45 PHE N N 15 123.019 0.039 . . . . . A 45 PHE N . 34029 1 385 . 1 1 46 46 PRO HA H 1 4.015 0.009 . . . . . A 46 PRO HA . 34029 1 386 . 1 1 46 46 PRO HB3 H 1 2.558 0.000 . . . . . A 46 PRO HB3 . 34029 1 387 . 1 1 46 46 PRO HG3 H 1 2.073 0.031 . . . . . A 46 PRO HG3 . 34029 1 388 . 1 1 46 46 PRO HD3 H 1 3.369 0.010 . . . . . A 46 PRO HD3 . 34029 1 389 . 1 1 46 46 PRO C C 13 176.462 0.000 . . . . . A 46 PRO C . 34029 1 390 . 1 1 46 46 PRO CA C 13 64.582 0.117 . . . . . A 46 PRO CA . 34029 1 391 . 1 1 46 46 PRO CB C 13 30.254 0.000 . . . . . A 46 PRO CB . 34029 1 392 . 1 1 46 46 PRO CG C 13 27.839 0.000 . . . . . A 46 PRO CG . 34029 1 393 . 1 1 46 46 PRO CD C 13 49.287 0.120 . . . . . A 46 PRO CD . 34029 1 394 . 1 1 47 47 GLN H H 1 6.543 0.024 . . . . . A 47 GLN H . 34029 1 395 . 1 1 47 47 GLN HA H 1 3.940 0.005 . . . . . A 47 GLN HA . 34029 1 396 . 1 1 47 47 GLN HB3 H 1 2.114 0.016 . . . . . A 47 GLN HB3 . 34029 1 397 . 1 1 47 47 GLN C C 13 177.234 0.000 . . . . . A 47 GLN C . 34029 1 398 . 1 1 47 47 GLN CA C 13 58.328 0.167 . . . . . A 47 GLN CA . 34029 1 399 . 1 1 47 47 GLN CB C 13 28.471 0.196 . . . . . A 47 GLN CB . 34029 1 400 . 1 1 47 47 GLN CG C 13 33.750 0.000 . . . . . A 47 GLN CG . 34029 1 401 . 1 1 47 47 GLN N N 15 114.404 0.183 . . . . . A 47 GLN N . 34029 1 402 . 1 1 48 48 GLU H H 1 7.710 0.010 . . . . . A 48 GLU H . 34029 1 403 . 1 1 48 48 GLU HA H 1 4.085 0.012 . . . . . A 48 GLU HA . 34029 1 404 . 1 1 48 48 GLU HB3 H 1 2.132 0.035 . . . . . A 48 GLU HB3 . 34029 1 405 . 1 1 48 48 GLU HG3 H 1 2.556 0.014 . . . . . A 48 GLU HG3 . 34029 1 406 . 1 1 48 48 GLU C C 13 179.130 0.000 . . . . . A 48 GLU C . 34029 1 407 . 1 1 48 48 GLU CA C 13 58.973 0.000 . . . . . A 48 GLU CA . 34029 1 408 . 1 1 48 48 GLU CB C 13 28.720 0.100 . . . . . A 48 GLU CB . 34029 1 409 . 1 1 48 48 GLU CG C 13 33.532 0.000 . . . . . A 48 GLU CG . 34029 1 410 . 1 1 48 48 GLU N N 15 117.356 0.057 . . . . . A 48 GLU N . 34029 1 411 . 1 1 49 49 GLY H H 1 7.296 0.013 . . . . . A 49 GLY H . 34029 1 412 . 1 1 49 49 GLY HA2 H 1 3.577 0.000 . . . . . A 49 GLY HA2 . 34029 1 413 . 1 1 49 49 GLY C C 13 171.006 0.000 . . . . . A 49 GLY C . 34029 1 414 . 1 1 49 49 GLY CA C 13 47.085 0.016 . . . . . A 49 GLY CA . 34029 1 415 . 1 1 49 49 GLY N N 15 105.456 0.073 . . . . . A 49 GLY N . 34029 1 416 . 1 1 50 50 THR H H 1 7.599 0.006 . . . . . A 50 THR H . 34029 1 417 . 1 1 50 50 THR HA H 1 4.248 0.020 . . . . . A 50 THR HA . 34029 1 418 . 1 1 50 50 THR HB H 1 3.511 0.008 . . . . . A 50 THR HB . 34029 1 419 . 1 1 50 50 THR HG21 H 1 1.135 0.025 . . . . . A 50 THR HG21 . 34029 1 420 . 1 1 50 50 THR HG22 H 1 1.135 0.025 . . . . . A 50 THR HG22 . 34029 1 421 . 1 1 50 50 THR HG23 H 1 1.135 0.025 . . . . . A 50 THR HG23 . 34029 1 422 . 1 1 50 50 THR CA C 13 61.830 0.088 . . . . . A 50 THR CA . 34029 1 423 . 1 1 50 50 THR CB C 13 70.692 0.184 . . . . . A 50 THR CB . 34029 1 424 . 1 1 50 50 THR CG2 C 13 21.213 0.098 . . . . . A 50 THR CG2 . 34029 1 425 . 1 1 50 50 THR N N 15 114.015 0.087 . . . . . A 50 THR N . 34029 1 426 . 1 1 51 51 ILE HA H 1 4.135 0.019 . . . . . A 51 ILE HA . 34029 1 427 . 1 1 51 51 ILE HB H 1 1.986 0.011 . . . . . A 51 ILE HB . 34029 1 428 . 1 1 51 51 ILE HG13 H 1 1.265 0.031 . . . . . A 51 ILE HG13 . 34029 1 429 . 1 1 51 51 ILE HG21 H 1 0.624 0.014 . . . . . A 51 ILE HG21 . 34029 1 430 . 1 1 51 51 ILE HG22 H 1 0.624 0.014 . . . . . A 51 ILE HG22 . 34029 1 431 . 1 1 51 51 ILE HG23 H 1 0.624 0.014 . . . . . A 51 ILE HG23 . 34029 1 432 . 1 1 51 51 ILE HD11 H 1 0.622 0.011 . . . . . A 51 ILE HD11 . 34029 1 433 . 1 1 51 51 ILE HD12 H 1 0.622 0.011 . . . . . A 51 ILE HD12 . 34029 1 434 . 1 1 51 51 ILE HD13 H 1 0.622 0.011 . . . . . A 51 ILE HD13 . 34029 1 435 . 1 1 51 51 ILE C C 13 172.608 0.000 . . . . . A 51 ILE C . 34029 1 436 . 1 1 51 51 ILE CA C 13 59.075 0.181 . . . . . A 51 ILE CA . 34029 1 437 . 1 1 51 51 ILE CB C 13 35.416 0.131 . . . . . A 51 ILE CB . 34029 1 438 . 1 1 51 51 ILE CG1 C 13 26.517 0.135 . . . . . A 51 ILE CG1 . 34029 1 439 . 1 1 51 51 ILE CG2 C 13 17.761 0.189 . . . . . A 51 ILE CG2 . 34029 1 440 . 1 1 51 51 ILE CD1 C 13 12.480 0.105 . . . . . A 51 ILE CD1 . 34029 1 441 . 1 1 52 52 ASP H H 1 7.176 0.026 . . . . . A 52 ASP H . 34029 1 442 . 1 1 52 52 ASP HA H 1 4.625 0.040 . . . . . A 52 ASP HA . 34029 1 443 . 1 1 52 52 ASP HB3 H 1 2.721 0.005 . . . . . A 52 ASP HB3 . 34029 1 444 . 1 1 52 52 ASP C C 13 175.770 0.000 . . . . . A 52 ASP C . 34029 1 445 . 1 1 52 52 ASP CA C 13 51.634 0.164 . . . . . A 52 ASP CA . 34029 1 446 . 1 1 52 52 ASP CB C 13 42.528 0.012 . . . . . A 52 ASP CB . 34029 1 447 . 1 1 52 52 ASP N N 15 121.859 0.174 . . . . . A 52 ASP N . 34029 1 448 . 1 1 53 53 ILE H H 1 8.777 0.018 . . . . . A 53 ILE H . 34029 1 449 . 1 1 53 53 ILE HA H 1 4.150 0.014 . . . . . A 53 ILE HA . 34029 1 450 . 1 1 53 53 ILE HB H 1 1.941 0.021 . . . . . A 53 ILE HB . 34029 1 451 . 1 1 53 53 ILE HG13 H 1 1.555 0.014 . . . . . A 53 ILE HG13 . 34029 1 452 . 1 1 53 53 ILE HG21 H 1 1.055 0.007 . . . . . A 53 ILE HG21 . 34029 1 453 . 1 1 53 53 ILE HG22 H 1 1.055 0.007 . . . . . A 53 ILE HG22 . 34029 1 454 . 1 1 53 53 ILE HG23 H 1 1.055 0.007 . . . . . A 53 ILE HG23 . 34029 1 455 . 1 1 53 53 ILE HD11 H 1 0.982 0.020 . . . . . A 53 ILE HD11 . 34029 1 456 . 1 1 53 53 ILE HD12 H 1 0.982 0.020 . . . . . A 53 ILE HD12 . 34029 1 457 . 1 1 53 53 ILE HD13 H 1 0.982 0.020 . . . . . A 53 ILE HD13 . 34029 1 458 . 1 1 53 53 ILE C C 13 176.961 0.000 . . . . . A 53 ILE C . 34029 1 459 . 1 1 53 53 ILE CA C 13 61.899 0.117 . . . . . A 53 ILE CA . 34029 1 460 . 1 1 53 53 ILE CB C 13 37.883 0.065 . . . . . A 53 ILE CB . 34029 1 461 . 1 1 53 53 ILE CG1 C 13 28.325 0.110 . . . . . A 53 ILE CG1 . 34029 1 462 . 1 1 53 53 ILE CG2 C 13 17.964 0.091 . . . . . A 53 ILE CG2 . 34029 1 463 . 1 1 53 53 ILE CD1 C 13 13.370 0.110 . . . . . A 53 ILE CD1 . 34029 1 464 . 1 1 53 53 ILE N N 15 119.549 0.071 . . . . . A 53 ILE N . 34029 1 465 . 1 1 54 54 LYS H H 1 8.106 0.010 . . . . . A 54 LYS H . 34029 1 466 . 1 1 54 54 LYS HA H 1 4.116 0.005 . . . . . A 54 LYS HA . 34029 1 467 . 1 1 54 54 LYS HB3 H 1 1.907 0.011 . . . . . A 54 LYS HB3 . 34029 1 468 . 1 1 54 54 LYS C C 13 180.448 0.000 . . . . . A 54 LYS C . 34029 1 469 . 1 1 54 54 LYS CA C 13 59.934 0.087 . . . . . A 54 LYS CA . 34029 1 470 . 1 1 54 54 LYS CB C 13 31.604 0.000 . . . . . A 54 LYS CB . 34029 1 471 . 1 1 54 54 LYS CG C 13 24.942 0.000 . . . . . A 54 LYS CG . 34029 1 472 . 1 1 54 54 LYS CD C 13 29.217 0.000 . . . . . A 54 LYS CD . 34029 1 473 . 1 1 54 54 LYS CE C 13 41.935 0.000 . . . . . A 54 LYS CE . 34029 1 474 . 1 1 54 54 LYS N N 15 123.515 0.048 . . . . . A 54 LYS N . 34029 1 475 . 1 1 55 55 ARG H H 1 9.183 0.004 . . . . . A 55 ARG H . 34029 1 476 . 1 1 55 55 ARG HA H 1 4.422 0.003 . . . . . A 55 ARG HA . 34029 1 477 . 1 1 55 55 ARG HB3 H 1 2.795 0.016 . . . . . A 55 ARG HB3 . 34029 1 478 . 1 1 55 55 ARG HG3 H 1 1.427 0.000 . . . . . A 55 ARG HG3 . 34029 1 479 . 1 1 55 55 ARG C C 13 179.158 0.000 . . . . . A 55 ARG C . 34029 1 480 . 1 1 55 55 ARG CA C 13 59.726 0.103 . . . . . A 55 ARG CA . 34029 1 481 . 1 1 55 55 ARG CB C 13 37.368 0.000 . . . . . A 55 ARG CB . 34029 1 482 . 1 1 55 55 ARG N N 15 120.371 0.041 . . . . . A 55 ARG N . 34029 1 483 . 1 1 56 56 TRP H H 1 8.928 0.009 . . . . . A 56 TRP H . 34029 1 484 . 1 1 56 56 TRP HA H 1 4.747 0.005 . . . . . A 56 TRP HA . 34029 1 485 . 1 1 56 56 TRP HB3 H 1 3.308 0.015 . . . . . A 56 TRP HB3 . 34029 1 486 . 1 1 56 56 TRP HZ2 H 1 7.270 0.040 . . . . . A 56 TRP HZ2 . 34029 1 487 . 1 1 56 56 TRP HZ3 H 1 6.655 0.032 . . . . . A 56 TRP HZ3 . 34029 1 488 . 1 1 56 56 TRP HH2 H 1 7.034 0.049 . . . . . A 56 TRP HH2 . 34029 1 489 . 1 1 56 56 TRP C C 13 179.954 0.000 . . . . . A 56 TRP C . 34029 1 490 . 1 1 56 56 TRP CA C 13 60.105 0.000 . . . . . A 56 TRP CA . 34029 1 491 . 1 1 56 56 TRP CB C 13 29.997 0.000 . . . . . A 56 TRP CB . 34029 1 492 . 1 1 56 56 TRP N N 15 120.759 0.082 . . . . . A 56 TRP N . 34029 1 493 . 1 1 57 57 ARG H H 1 9.221 0.030 . . . . . A 57 ARG H . 34029 1 494 . 1 1 57 57 ARG HA H 1 4.406 0.006 . . . . . A 57 ARG HA . 34029 1 495 . 1 1 57 57 ARG HB3 H 1 2.178 0.006 . . . . . A 57 ARG HB3 . 34029 1 496 . 1 1 57 57 ARG C C 13 178.101 0.000 . . . . . A 57 ARG C . 34029 1 497 . 1 1 57 57 ARG CA C 13 60.198 0.121 . . . . . A 57 ARG CA . 34029 1 498 . 1 1 57 57 ARG CB C 13 29.585 0.109 . . . . . A 57 ARG CB . 34029 1 499 . 1 1 57 57 ARG N N 15 122.194 0.111 . . . . . A 57 ARG N . 34029 1 500 . 1 1 58 58 ARG H H 1 7.605 0.002 . . . . . A 58 ARG H . 34029 1 501 . 1 1 58 58 ARG HA H 1 4.186 0.003 . . . . . A 58 ARG HA . 34029 1 502 . 1 1 58 58 ARG HB3 H 1 2.191 0.013 . . . . . A 58 ARG HB3 . 34029 1 503 . 1 1 58 58 ARG C C 13 179.445 0.000 . . . . . A 58 ARG C . 34029 1 504 . 1 1 58 58 ARG CA C 13 59.832 0.048 . . . . . A 58 ARG CA . 34029 1 505 . 1 1 58 58 ARG CB C 13 29.753 0.000 . . . . . A 58 ARG CB . 34029 1 506 . 1 1 58 58 ARG N N 15 120.674 0.056 . . . . . A 58 ARG N . 34029 1 507 . 1 1 59 59 VAL H H 1 7.819 0.007 . . . . . A 59 VAL H . 34029 1 508 . 1 1 59 59 VAL HA H 1 3.675 0.005 . . . . . A 59 VAL HA . 34029 1 509 . 1 1 59 59 VAL HB H 1 1.489 0.031 . . . . . A 59 VAL HB . 34029 1 510 . 1 1 59 59 VAL HG11 H 1 0.445 0.009 . . . . . A 59 VAL HG11 . 34029 1 511 . 1 1 59 59 VAL HG12 H 1 0.445 0.009 . . . . . A 59 VAL HG12 . 34029 1 512 . 1 1 59 59 VAL HG13 H 1 0.445 0.009 . . . . . A 59 VAL HG13 . 34029 1 513 . 1 1 59 59 VAL HG21 H 1 -0.415 0.006 . . . . . A 59 VAL HG21 . 34029 1 514 . 1 1 59 59 VAL HG22 H 1 -0.415 0.006 . . . . . A 59 VAL HG22 . 34029 1 515 . 1 1 59 59 VAL HG23 H 1 -0.415 0.006 . . . . . A 59 VAL HG23 . 34029 1 516 . 1 1 59 59 VAL C C 13 176.565 0.000 . . . . . A 59 VAL C . 34029 1 517 . 1 1 59 59 VAL CA C 13 58.263 0.000 . . . . . A 59 VAL CA . 34029 1 518 . 1 1 59 59 VAL CB C 13 30.785 0.059 . . . . . A 59 VAL CB . 34029 1 519 . 1 1 59 59 VAL CG1 C 13 20.434 0.073 . . . . . A 59 VAL CG1 . 34029 1 520 . 1 1 59 59 VAL CG2 C 13 22.735 0.088 . . . . . A 59 VAL CG2 . 34029 1 521 . 1 1 59 59 VAL N N 15 121.833 0.081 . . . . . A 59 VAL N . 34029 1 522 . 1 1 60 60 GLY H H 1 7.540 0.010 . . . . . A 60 GLY H . 34029 1 523 . 1 1 60 60 GLY HA2 H 1 2.467 0.050 . . . . . A 60 GLY HA2 . 34029 1 524 . 1 1 60 60 GLY HA3 H 1 4.312 0.000 . . . . . A 60 GLY HA3 . 34029 1 525 . 1 1 60 60 GLY C C 13 175.923 0.000 . . . . . A 60 GLY C . 34029 1 526 . 1 1 60 60 GLY CA C 13 45.951 0.000 . . . . . A 60 GLY CA . 34029 1 527 . 1 1 60 60 GLY N N 15 106.521 0.054 . . . . . A 60 GLY N . 34029 1 528 . 1 1 61 61 ASP H H 1 8.197 0.003 . . . . . A 61 ASP H . 34029 1 529 . 1 1 61 61 ASP HA H 1 4.261 0.006 . . . . . A 61 ASP HA . 34029 1 530 . 1 1 61 61 ASP HB3 H 1 2.695 0.016 . . . . . A 61 ASP HB3 . 34029 1 531 . 1 1 61 61 ASP C C 13 178.537 0.000 . . . . . A 61 ASP C . 34029 1 532 . 1 1 61 61 ASP CA C 13 56.907 0.050 . . . . . A 61 ASP CA . 34029 1 533 . 1 1 61 61 ASP CB C 13 39.653 0.138 . . . . . A 61 ASP CB . 34029 1 534 . 1 1 61 61 ASP N N 15 123.066 0.030 . . . . . A 61 ASP N . 34029 1 535 . 1 1 62 62 CYS H H 1 7.858 0.021 . . . . . A 62 CYS H . 34029 1 536 . 1 1 62 62 CYS C C 13 177.082 0.000 . . . . . A 62 CYS C . 34029 1 537 . 1 1 62 62 CYS CA C 13 62.380 0.094 . . . . . A 62 CYS CA . 34029 1 538 . 1 1 62 62 CYS CB C 13 26.011 0.025 . . . . . A 62 CYS CB . 34029 1 539 . 1 1 62 62 CYS N N 15 121.005 0.044 . . . . . A 62 CYS N . 34029 1 540 . 1 1 63 63 PHE H H 1 8.530 0.011 . . . . . A 63 PHE H . 34029 1 541 . 1 1 63 63 PHE HA H 1 4.117 0.011 . . . . . A 63 PHE HA . 34029 1 542 . 1 1 63 63 PHE HE1 H 1 7.258 0.044 . . . . . A 63 PHE HE1 . 34029 1 543 . 1 1 63 63 PHE HE2 H 1 7.258 0.044 . . . . . A 63 PHE HE2 . 34029 1 544 . 1 1 63 63 PHE C C 13 178.081 0.000 . . . . . A 63 PHE C . 34029 1 545 . 1 1 63 63 PHE CA C 13 57.843 0.200 . . . . . A 63 PHE CA . 34029 1 546 . 1 1 63 63 PHE CB C 13 36.605 0.071 . . . . . A 63 PHE CB . 34029 1 547 . 1 1 63 63 PHE N N 15 119.361 0.299 . . . . . A 63 PHE N . 34029 1 548 . 1 1 64 64 GLN H H 1 8.236 0.003 . . . . . A 64 GLN H . 34029 1 549 . 1 1 64 64 GLN HA H 1 3.887 0.028 . . . . . A 64 GLN HA . 34029 1 550 . 1 1 64 64 GLN HB2 H 1 2.011 0.013 . . . . . A 64 GLN HB2 . 34029 1 551 . 1 1 64 64 GLN HB3 H 1 2.209 0.031 . . . . . A 64 GLN HB3 . 34029 1 552 . 1 1 64 64 GLN HG3 H 1 2.471 0.000 . . . . . A 64 GLN HG3 . 34029 1 553 . 1 1 64 64 GLN C C 13 177.645 0.000 . . . . . A 64 GLN C . 34029 1 554 . 1 1 64 64 GLN CA C 13 59.094 0.094 . . . . . A 64 GLN CA . 34029 1 555 . 1 1 64 64 GLN CB C 13 28.337 0.134 . . . . . A 64 GLN CB . 34029 1 556 . 1 1 64 64 GLN CG C 13 33.622 0.134 . . . . . A 64 GLN CG . 34029 1 557 . 1 1 64 64 GLN N N 15 118.829 0.092 . . . . . A 64 GLN N . 34029 1 558 . 1 1 65 65 ASP H H 1 8.257 0.003 . . . . . A 65 ASP H . 34029 1 559 . 1 1 65 65 ASP HA H 1 4.481 0.034 . . . . . A 65 ASP HA . 34029 1 560 . 1 1 65 65 ASP HB3 H 1 2.800 0.014 . . . . . A 65 ASP HB3 . 34029 1 561 . 1 1 65 65 ASP CA C 13 57.301 0.089 . . . . . A 65 ASP CA . 34029 1 562 . 1 1 65 65 ASP CB C 13 40.773 0.149 . . . . . A 65 ASP CB . 34029 1 563 . 1 1 65 65 ASP N N 15 120.234 0.092 . . . . . A 65 ASP N . 34029 1 564 . 1 1 66 66 TYR HA H 1 4.598 0.007 . . . . . A 66 TYR HA . 34029 1 565 . 1 1 66 66 TYR HB3 H 1 3.258 0.038 . . . . . A 66 TYR HB3 . 34029 1 566 . 1 1 66 66 TYR HD1 H 1 7.237 0.035 . . . . . A 66 TYR HD1 . 34029 1 567 . 1 1 66 66 TYR HD2 H 1 7.237 0.035 . . . . . A 66 TYR HD2 . 34029 1 568 . 1 1 66 66 TYR HE1 H 1 6.894 0.000 . . . . . A 66 TYR HE1 . 34029 1 569 . 1 1 66 66 TYR HE2 H 1 6.894 0.000 . . . . . A 66 TYR HE2 . 34029 1 570 . 1 1 66 66 TYR C C 13 178.524 0.000 . . . . . A 66 TYR C . 34029 1 571 . 1 1 66 66 TYR CA C 13 60.355 0.116 . . . . . A 66 TYR CA . 34029 1 572 . 1 1 66 66 TYR CB C 13 37.960 0.073 . . . . . A 66 TYR CB . 34029 1 573 . 1 1 67 67 TYR H H 1 9.083 0.007 . . . . . A 67 TYR H . 34029 1 574 . 1 1 67 67 TYR HA H 1 4.044 0.006 . . . . . A 67 TYR HA . 34029 1 575 . 1 1 67 67 TYR HB3 H 1 3.306 0.039 . . . . . A 67 TYR HB3 . 34029 1 576 . 1 1 67 67 TYR HE1 H 1 6.580 0.025 . . . . . A 67 TYR HE1 . 34029 1 577 . 1 1 67 67 TYR HE2 H 1 6.580 0.025 . . . . . A 67 TYR HE2 . 34029 1 578 . 1 1 67 67 TYR C C 13 178.220 0.000 . . . . . A 67 TYR C . 34029 1 579 . 1 1 67 67 TYR CA C 13 61.726 0.141 . . . . . A 67 TYR CA . 34029 1 580 . 1 1 67 67 TYR CB C 13 38.932 0.127 . . . . . A 67 TYR CB . 34029 1 581 . 1 1 67 67 TYR N N 15 122.741 0.038 . . . . . A 67 TYR N . 34029 1 582 . 1 1 68 68 ASN H H 1 8.796 0.003 . . . . . A 68 ASN H . 34029 1 583 . 1 1 68 68 ASN HA H 1 4.384 0.013 . . . . . A 68 ASN HA . 34029 1 584 . 1 1 68 68 ASN HB3 H 1 2.984 0.064 . . . . . A 68 ASN HB3 . 34029 1 585 . 1 1 68 68 ASN C C 13 176.633 0.000 . . . . . A 68 ASN C . 34029 1 586 . 1 1 68 68 ASN CA C 13 55.293 0.087 . . . . . A 68 ASN CA . 34029 1 587 . 1 1 68 68 ASN CB C 13 37.782 0.000 . . . . . A 68 ASN CB . 34029 1 588 . 1 1 68 68 ASN N N 15 118.530 0.093 . . . . . A 68 ASN N . 34029 1 589 . 1 1 69 69 THR H H 1 7.960 0.007 . . . . . A 69 THR H . 34029 1 590 . 1 1 69 69 THR HA H 1 3.872 0.021 . . . . . A 69 THR HA . 34029 1 591 . 1 1 69 69 THR HB H 1 3.605 0.012 . . . . . A 69 THR HB . 34029 1 592 . 1 1 69 69 THR HG21 H 1 0.313 0.003 . . . . . A 69 THR HG1 . 34029 1 593 . 1 1 69 69 THR HG22 H 1 0.313 0.003 . . . . . A 69 THR HG1 . 34029 1 594 . 1 1 69 69 THR HG23 H 1 0.313 0.003 . . . . . A 69 THR HG1 . 34029 1 595 . 1 1 69 69 THR C C 13 174.832 0.000 . . . . . A 69 THR C . 34029 1 596 . 1 1 69 69 THR CA C 13 65.224 0.130 . . . . . A 69 THR CA . 34029 1 597 . 1 1 69 69 THR CB C 13 69.348 0.081 . . . . . A 69 THR CB . 34029 1 598 . 1 1 69 69 THR CG2 C 13 20.424 0.060 . . . . . A 69 THR CG2 . 34029 1 599 . 1 1 69 69 THR N N 15 114.328 0.064 . . . . . A 69 THR N . 34029 1 600 . 1 1 70 70 PHE H H 1 8.591 0.030 . . . . . A 70 PHE H . 34029 1 601 . 1 1 70 70 PHE HA H 1 4.626 0.000 . . . . . A 70 PHE HA . 34029 1 602 . 1 1 70 70 PHE HB3 H 1 2.708 0.000 . . . . . A 70 PHE HB3 . 34029 1 603 . 1 1 70 70 PHE HD1 H 1 7.173 0.027 . . . . . A 70 PHE HD1 . 34029 1 604 . 1 1 70 70 PHE HD2 H 1 7.173 0.027 . . . . . A 70 PHE HD2 . 34029 1 605 . 1 1 70 70 PHE C C 13 176.495 0.000 . . . . . A 70 PHE C . 34029 1 606 . 1 1 70 70 PHE CA C 13 58.409 0.099 . . . . . A 70 PHE CA . 34029 1 607 . 1 1 70 70 PHE CB C 13 40.742 0.104 . . . . . A 70 PHE CB . 34029 1 608 . 1 1 70 70 PHE N N 15 118.107 0.020 . . . . . A 70 PHE N . 34029 1 609 . 1 1 71 71 GLY H H 1 7.893 0.014 . . . . . A 71 GLY H . 34029 1 610 . 1 1 71 71 GLY HA2 H 1 3.502 0.000 . . . . . A 71 GLY HA2 . 34029 1 611 . 1 1 71 71 GLY CA C 13 44.684 0.000 . . . . . A 71 GLY CA . 34029 1 612 . 1 1 71 71 GLY N N 15 109.309 0.054 . . . . . A 71 GLY N . 34029 1 613 . 1 1 72 72 PRO HA H 1 4.691 0.009 . . . . . A 72 PRO HA . 34029 1 614 . 1 1 72 72 PRO HB3 H 1 2.449 0.019 . . . . . A 72 PRO HB3 . 34029 1 615 . 1 1 72 72 PRO HG3 H 1 2.021 0.032 . . . . . A 72 PRO HG3 . 34029 1 616 . 1 1 72 72 PRO HD3 H 1 3.277 0.019 . . . . . A 72 PRO HD3 . 34029 1 617 . 1 1 72 72 PRO C C 13 177.772 0.000 . . . . . A 72 PRO C . 34029 1 618 . 1 1 72 72 PRO CA C 13 63.458 0.138 . . . . . A 72 PRO CA . 34029 1 619 . 1 1 72 72 PRO CB C 13 31.823 0.164 . . . . . A 72 PRO CB . 34029 1 620 . 1 1 72 72 PRO CG C 13 26.996 0.108 . . . . . A 72 PRO CG . 34029 1 621 . 1 1 72 72 PRO CD C 13 49.900 0.172 . . . . . A 72 PRO CD . 34029 1 622 . 1 1 73 73 GLU H H 1 8.594 0.006 . . . . . A 73 GLU H . 34029 1 623 . 1 1 73 73 GLU HA H 1 4.041 0.013 . . . . . A 73 GLU HA . 34029 1 624 . 1 1 73 73 GLU HB3 H 1 1.991 0.005 . . . . . A 73 GLU HB3 . 34029 1 625 . 1 1 73 73 GLU HG3 H 1 2.450 0.009 . . . . . A 73 GLU HG3 . 34029 1 626 . 1 1 73 73 GLU C C 13 177.236 0.000 . . . . . A 73 GLU C . 34029 1 627 . 1 1 73 73 GLU CA C 13 58.570 0.169 . . . . . A 73 GLU CA . 34029 1 628 . 1 1 73 73 GLU CB C 13 28.853 0.103 . . . . . A 73 GLU CB . 34029 1 629 . 1 1 73 73 GLU CG C 13 36.141 0.135 . . . . . A 73 GLU CG . 34029 1 630 . 1 1 73 73 GLU N N 15 117.421 0.080 . . . . . A 73 GLU N . 34029 1 631 . 1 1 74 74 LYS H H 1 7.493 0.019 . . . . . A 74 LYS H . 34029 1 632 . 1 1 74 74 LYS HA H 1 4.381 0.019 . . . . . A 74 LYS HA . 34029 1 633 . 1 1 74 74 LYS HB3 H 1 1.613 0.017 . . . . . A 74 LYS HB3 . 34029 1 634 . 1 1 74 74 LYS HG3 H 1 1.296 0.004 . . . . . A 74 LYS HG3 . 34029 1 635 . 1 1 74 74 LYS HD3 H 1 1.975 0.006 . . . . . A 74 LYS HD3 . 34029 1 636 . 1 1 74 74 LYS C C 13 175.662 0.000 . . . . . A 74 LYS C . 34029 1 637 . 1 1 74 74 LYS CA C 13 55.263 0.156 . . . . . A 74 LYS CA . 34029 1 638 . 1 1 74 74 LYS CB C 13 33.891 0.170 . . . . . A 74 LYS CB . 34029 1 639 . 1 1 74 74 LYS CG C 13 24.690 0.000 . . . . . A 74 LYS CG . 34029 1 640 . 1 1 74 74 LYS CD C 13 27.538 0.000 . . . . . A 74 LYS CD . 34029 1 641 . 1 1 74 74 LYS CE C 13 42.013 0.000 . . . . . A 74 LYS CE . 34029 1 642 . 1 1 74 74 LYS N N 15 116.846 0.101 . . . . . A 74 LYS N . 34029 1 643 . 1 1 75 75 VAL H H 1 7.342 0.020 . . . . . A 75 VAL H . 34029 1 644 . 1 1 75 75 VAL HA H 1 4.413 0.035 . . . . . A 75 VAL HA . 34029 1 645 . 1 1 75 75 VAL HB H 1 2.195 0.021 . . . . . A 75 VAL HB . 34029 1 646 . 1 1 75 75 VAL HG21 H 1 0.511 0.010 . . . . . A 75 VAL HG21 . 34029 1 647 . 1 1 75 75 VAL HG22 H 1 0.511 0.010 . . . . . A 75 VAL HG22 . 34029 1 648 . 1 1 75 75 VAL HG23 H 1 0.511 0.010 . . . . . A 75 VAL HG23 . 34029 1 649 . 1 1 75 75 VAL CA C 13 58.438 0.061 . . . . . A 75 VAL CA . 34029 1 650 . 1 1 75 75 VAL CB C 13 33.763 0.140 . . . . . A 75 VAL CB . 34029 1 651 . 1 1 75 75 VAL CG2 C 13 20.968 0.130 . . . . . A 75 VAL CG2 . 34029 1 652 . 1 1 75 75 VAL N N 15 118.056 0.054 . . . . . A 75 VAL N . 34029 1 653 . 1 1 76 76 PRO HA H 1 4.585 0.003 . . . . . A 76 PRO HA . 34029 1 654 . 1 1 76 76 PRO HB3 H 1 2.256 0.011 . . . . . A 76 PRO HB3 . 34029 1 655 . 1 1 76 76 PRO HG3 H 1 1.735 0.000 . . . . . A 76 PRO HG3 . 34029 1 656 . 1 1 76 76 PRO HD3 H 1 2.718 0.007 . . . . . A 76 PRO HD3 . 34029 1 657 . 1 1 76 76 PRO C C 13 178.543 0.000 . . . . . A 76 PRO C . 34029 1 658 . 1 1 76 76 PRO CA C 13 61.911 0.157 . . . . . A 76 PRO CA . 34029 1 659 . 1 1 76 76 PRO CB C 13 32.035 0.128 . . . . . A 76 PRO CB . 34029 1 660 . 1 1 76 76 PRO CG C 13 26.944 0.000 . . . . . A 76 PRO CG . 34029 1 661 . 1 1 76 76 PRO CD C 13 50.047 0.095 . . . . . A 76 PRO CD . 34029 1 662 . 1 1 77 77 VAL H H 1 8.604 0.006 . . . . . A 77 VAL H . 34029 1 663 . 1 1 77 77 VAL HA H 1 3.921 0.007 . . . . . A 77 VAL HA . 34029 1 664 . 1 1 77 77 VAL HB H 1 2.223 0.015 . . . . . A 77 VAL HB . 34029 1 665 . 1 1 77 77 VAL HG21 H 1 1.071 0.030 . . . . . A 77 VAL HG21 . 34029 1 666 . 1 1 77 77 VAL HG22 H 1 1.071 0.030 . . . . . A 77 VAL HG22 . 34029 1 667 . 1 1 77 77 VAL HG23 H 1 1.071 0.030 . . . . . A 77 VAL HG23 . 34029 1 668 . 1 1 77 77 VAL CA C 13 65.277 0.158 . . . . . A 77 VAL CA . 34029 1 669 . 1 1 77 77 VAL CB C 13 31.316 0.120 . . . . . A 77 VAL CB . 34029 1 670 . 1 1 77 77 VAL CG2 C 13 20.849 0.116 . . . . . A 77 VAL CG2 . 34029 1 671 . 1 1 77 77 VAL N N 15 119.825 0.046 . . . . . A 77 VAL N . 34029 1 672 . 1 1 78 78 THR H H 1 7.380 0.012 . . . . . A 78 THR H . 34029 1 673 . 1 1 78 78 THR HA H 1 3.914 0.021 . . . . . A 78 THR HA . 34029 1 674 . 1 1 78 78 THR HB H 1 3.883 0.024 . . . . . A 78 THR HB . 34029 1 675 . 1 1 78 78 THR HG21 H 1 1.112 0.020 . . . . . A 78 THR HG21 . 34029 1 676 . 1 1 78 78 THR HG22 H 1 1.112 0.020 . . . . . A 78 THR HG22 . 34029 1 677 . 1 1 78 78 THR HG23 H 1 1.112 0.020 . . . . . A 78 THR HG23 . 34029 1 678 . 1 1 78 78 THR C C 13 175.732 0.000 . . . . . A 78 THR C . 34029 1 679 . 1 1 78 78 THR CA C 13 62.803 0.112 . . . . . A 78 THR CA . 34029 1 680 . 1 1 78 78 THR CB C 13 68.125 0.116 . . . . . A 78 THR CB . 34029 1 681 . 1 1 78 78 THR CG2 C 13 22.019 0.040 . . . . . A 78 THR CG2 . 34029 1 682 . 1 1 78 78 THR N N 15 109.390 0.098 . . . . . A 78 THR N . 34029 1 683 . 1 1 79 79 ALA H H 1 7.811 0.006 . . . . . A 79 ALA H . 34029 1 684 . 1 1 79 79 ALA HA H 1 4.001 0.009 . . . . . A 79 ALA HA . 34029 1 685 . 1 1 79 79 ALA HB1 H 1 0.808 0.032 . . . . . A 79 ALA HB1 . 34029 1 686 . 1 1 79 79 ALA HB2 H 1 0.808 0.032 . . . . . A 79 ALA HB2 . 34029 1 687 . 1 1 79 79 ALA HB3 H 1 0.808 0.032 . . . . . A 79 ALA HB3 . 34029 1 688 . 1 1 79 79 ALA C C 13 179.527 0.000 . . . . . A 79 ALA C . 34029 1 689 . 1 1 79 79 ALA CA C 13 55.091 0.036 . . . . . A 79 ALA CA . 34029 1 690 . 1 1 79 79 ALA CB C 13 17.561 0.129 . . . . . A 79 ALA CB . 34029 1 691 . 1 1 79 79 ALA N N 15 123.661 0.084 . . . . . A 79 ALA N . 34029 1 692 . 1 1 80 80 PHE H H 1 7.306 0.016 . . . . . A 80 PHE H . 34029 1 693 . 1 1 80 80 PHE HA H 1 4.452 0.008 . . . . . A 80 PHE HA . 34029 1 694 . 1 1 80 80 PHE HB3 H 1 2.961 0.035 . . . . . A 80 PHE HB3 . 34029 1 695 . 1 1 80 80 PHE HD1 H 1 6.935 0.000 . . . . . A 80 PHE HD1 . 34029 1 696 . 1 1 80 80 PHE HD2 H 1 6.935 0.000 . . . . . A 80 PHE HD2 . 34029 1 697 . 1 1 80 80 PHE C C 13 178.586 0.000 . . . . . A 80 PHE C . 34029 1 698 . 1 1 80 80 PHE CA C 13 61.655 0.111 . . . . . A 80 PHE CA . 34029 1 699 . 1 1 80 80 PHE CB C 13 37.694 0.139 . . . . . A 80 PHE CB . 34029 1 700 . 1 1 80 80 PHE N N 15 114.258 0.031 . . . . . A 80 PHE N . 34029 1 701 . 1 1 81 81 SER H H 1 7.733 0.015 . . . . . A 81 SER H . 34029 1 702 . 1 1 81 81 SER CA C 13 61.824 0.000 . . . . . A 81 SER CA . 34029 1 703 . 1 1 81 81 SER N N 15 116.865 0.059 . . . . . A 81 SER N . 34029 1 704 . 1 1 82 82 TYR H H 1 8.151 0.005 . . . . . A 82 TYR H . 34029 1 705 . 1 1 82 82 TYR HA H 1 4.133 0.000 . . . . . A 82 TYR HA . 34029 1 706 . 1 1 82 82 TYR HB3 H 1 1.588 0.002 . . . . . A 82 TYR HB3 . 34029 1 707 . 1 1 82 82 TYR HD1 H 1 7.455 0.020 . . . . . A 82 TYR HD1 . 34029 1 708 . 1 1 82 82 TYR HD2 H 1 7.455 0.020 . . . . . A 82 TYR HD2 . 34029 1 709 . 1 1 82 82 TYR HE1 H 1 6.558 0.000 . . . . . A 82 TYR HE1 . 34029 1 710 . 1 1 82 82 TYR HE2 H 1 6.558 0.000 . . . . . A 82 TYR HE2 . 34029 1 711 . 1 1 82 82 TYR C C 13 177.701 0.000 . . . . . A 82 TYR C . 34029 1 712 . 1 1 82 82 TYR CA C 13 60.027 0.079 . . . . . A 82 TYR CA . 34029 1 713 . 1 1 82 82 TYR CB C 13 34.104 0.038 . . . . . A 82 TYR CB . 34029 1 714 . 1 1 82 82 TYR N N 15 121.932 0.058 . . . . . A 82 TYR N . 34029 1 715 . 1 1 83 83 TRP H H 1 8.645 0.021 . . . . . A 83 TRP H . 34029 1 716 . 1 1 83 83 TRP HA H 1 4.436 0.018 . . . . . A 83 TRP HA . 34029 1 717 . 1 1 83 83 TRP HB3 H 1 3.634 0.004 . . . . . A 83 TRP HB3 . 34029 1 718 . 1 1 83 83 TRP CA C 13 63.975 0.095 . . . . . A 83 TRP CA . 34029 1 719 . 1 1 83 83 TRP CB C 13 28.577 0.094 . . . . . A 83 TRP CB . 34029 1 720 . 1 1 83 83 TRP N N 15 120.817 0.057 . . . . . A 83 TRP N . 34029 1 721 . 1 1 84 84 ASN H H 1 8.375 0.002 . . . . . A 84 ASN H . 34029 1 722 . 1 1 84 84 ASN HA H 1 4.230 0.010 . . . . . A 84 ASN HA . 34029 1 723 . 1 1 84 84 ASN HB3 H 1 2.911 0.009 . . . . . A 84 ASN HB3 . 34029 1 724 . 1 1 84 84 ASN C C 13 176.140 0.000 . . . . . A 84 ASN C . 34029 1 725 . 1 1 84 84 ASN CA C 13 56.683 0.016 . . . . . A 84 ASN CA . 34029 1 726 . 1 1 84 84 ASN CB C 13 39.116 0.067 . . . . . A 84 ASN CB . 34029 1 727 . 1 1 84 84 ASN N N 15 120.262 0.003 . . . . . A 84 ASN N . 34029 1 728 . 1 1 85 85 LEU H H 1 7.751 0.013 . . . . . A 85 LEU H . 34029 1 729 . 1 1 85 85 LEU HA H 1 4.054 0.012 . . . . . A 85 LEU HA . 34029 1 730 . 1 1 85 85 LEU HB3 H 1 1.767 0.022 . . . . . A 85 LEU HB3 . 34029 1 731 . 1 1 85 85 LEU HG H 1 1.750 0.022 . . . . . A 85 LEU HG . 34029 1 732 . 1 1 85 85 LEU HD21 H 1 0.803 0.022 . . . . . A 85 LEU HD21 . 34029 1 733 . 1 1 85 85 LEU HD22 H 1 0.803 0.022 . . . . . A 85 LEU HD22 . 34029 1 734 . 1 1 85 85 LEU HD23 H 1 0.803 0.022 . . . . . A 85 LEU HD23 . 34029 1 735 . 1 1 85 85 LEU C C 13 178.368 0.000 . . . . . A 85 LEU C . 34029 1 736 . 1 1 85 85 LEU CA C 13 58.228 0.112 . . . . . A 85 LEU CA . 34029 1 737 . 1 1 85 85 LEU CB C 13 41.576 0.155 . . . . . A 85 LEU CB . 34029 1 738 . 1 1 85 85 LEU CG C 13 26.051 0.075 . . . . . A 85 LEU CG . 34029 1 739 . 1 1 85 85 LEU CD2 C 13 25.379 0.232 . . . . . A 85 LEU CD2 . 34029 1 740 . 1 1 85 85 LEU N N 15 121.884 0.032 . . . . . A 85 LEU N . 34029 1 741 . 1 1 86 86 ILE H H 1 7.953 0.026 . . . . . A 86 ILE H . 34029 1 742 . 1 1 86 86 ILE HA H 1 3.462 0.013 . . . . . A 86 ILE HA . 34029 1 743 . 1 1 86 86 ILE HB H 1 1.976 0.013 . . . . . A 86 ILE HB . 34029 1 744 . 1 1 86 86 ILE HG13 H 1 1.444 0.029 . . . . . A 86 ILE HG13 . 34029 1 745 . 1 1 86 86 ILE HG21 H 1 -0.491 0.011 . . . . . A 86 ILE HG21 . 34029 1 746 . 1 1 86 86 ILE HG22 H 1 -0.491 0.011 . . . . . A 86 ILE HG22 . 34029 1 747 . 1 1 86 86 ILE HG23 H 1 -0.491 0.011 . . . . . A 86 ILE HG23 . 34029 1 748 . 1 1 86 86 ILE HD11 H 1 0.820 0.019 . . . . . A 86 ILE HD11 . 34029 1 749 . 1 1 86 86 ILE HD12 H 1 0.820 0.019 . . . . . A 86 ILE HD12 . 34029 1 750 . 1 1 86 86 ILE HD13 H 1 0.820 0.019 . . . . . A 86 ILE HD13 . 34029 1 751 . 1 1 86 86 ILE C C 13 176.809 0.000 . . . . . A 86 ILE C . 34029 1 752 . 1 1 86 86 ILE CA C 13 61.345 0.135 . . . . . A 86 ILE CA . 34029 1 753 . 1 1 86 86 ILE CB C 13 34.099 0.245 . . . . . A 86 ILE CB . 34029 1 754 . 1 1 86 86 ILE CG1 C 13 27.499 0.158 . . . . . A 86 ILE CG1 . 34029 1 755 . 1 1 86 86 ILE CG2 C 13 16.252 0.101 . . . . . A 86 ILE CG2 . 34029 1 756 . 1 1 86 86 ILE CD1 C 13 9.236 0.101 . . . . . A 86 ILE CD1 . 34029 1 757 . 1 1 86 86 ILE N N 15 116.825 0.076 . . . . . A 86 ILE N . 34029 1 758 . 1 1 87 87 LYS H H 1 7.876 0.025 . . . . . A 87 LYS H . 34029 1 759 . 1 1 87 87 LYS HA H 1 3.231 0.025 . . . . . A 87 LYS HA . 34029 1 760 . 1 1 87 87 LYS HB3 H 1 0.791 0.026 . . . . . A 87 LYS HB3 . 34029 1 761 . 1 1 87 87 LYS HG3 H 1 1.747 0.028 . . . . . A 87 LYS HG3 . 34029 1 762 . 1 1 87 87 LYS C C 13 177.221 0.000 . . . . . A 87 LYS C . 34029 1 763 . 1 1 87 87 LYS CA C 13 60.033 0.090 . . . . . A 87 LYS CA . 34029 1 764 . 1 1 87 87 LYS CB C 13 31.005 0.025 . . . . . A 87 LYS CB . 34029 1 765 . 1 1 87 87 LYS CG C 13 23.958 0.000 . . . . . A 87 LYS CG . 34029 1 766 . 1 1 87 87 LYS CD C 13 29.007 0.000 . . . . . A 87 LYS CD . 34029 1 767 . 1 1 87 87 LYS CE C 13 42.209 0.000 . . . . . A 87 LYS CE . 34029 1 768 . 1 1 87 87 LYS N N 15 121.846 0.015 . . . . . A 87 LYS N . 34029 1 769 . 1 1 88 88 GLU H H 1 7.679 0.015 . . . . . A 88 GLU H . 34029 1 770 . 1 1 88 88 GLU HA H 1 3.861 0.006 . . . . . A 88 GLU HA . 34029 1 771 . 1 1 88 88 GLU HB3 H 1 2.044 0.030 . . . . . A 88 GLU HB3 . 34029 1 772 . 1 1 88 88 GLU HG3 H 1 2.260 0.016 . . . . . A 88 GLU HG3 . 34029 1 773 . 1 1 88 88 GLU C C 13 178.810 0.000 . . . . . A 88 GLU C . 34029 1 774 . 1 1 88 88 GLU CA C 13 58.949 0.165 . . . . . A 88 GLU CA . 34029 1 775 . 1 1 88 88 GLU CB C 13 29.221 0.083 . . . . . A 88 GLU CB . 34029 1 776 . 1 1 88 88 GLU CG C 13 35.801 0.170 . . . . . A 88 GLU CG . 34029 1 777 . 1 1 88 88 GLU N N 15 116.331 0.036 . . . . . A 88 GLU N . 34029 1 778 . 1 1 89 89 LEU H H 1 7.441 0.016 . . . . . A 89 LEU H . 34029 1 779 . 1 1 89 89 LEU HA H 1 3.909 0.006 . . . . . A 89 LEU HA . 34029 1 780 . 1 1 89 89 LEU HB3 H 1 1.225 0.033 . . . . . A 89 LEU HB3 . 34029 1 781 . 1 1 89 89 LEU HG H 1 0.641 0.007 . . . . . A 89 LEU HG . 34029 1 782 . 1 1 89 89 LEU HD21 H 1 0.623 0.012 . . . . . A 89 LEU HD21 . 34029 1 783 . 1 1 89 89 LEU HD22 H 1 0.623 0.012 . . . . . A 89 LEU HD22 . 34029 1 784 . 1 1 89 89 LEU HD23 H 1 0.623 0.012 . . . . . A 89 LEU HD23 . 34029 1 785 . 1 1 89 89 LEU CA C 13 57.688 0.086 . . . . . A 89 LEU CA . 34029 1 786 . 1 1 89 89 LEU CB C 13 41.436 0.117 . . . . . A 89 LEU CB . 34029 1 787 . 1 1 89 89 LEU CG C 13 25.580 0.167 . . . . . A 89 LEU CG . 34029 1 788 . 1 1 89 89 LEU CD2 C 13 22.749 0.120 . . . . . A 89 LEU CD2 . 34029 1 789 . 1 1 89 89 LEU N N 15 118.090 0.020 . . . . . A 89 LEU N . 34029 1 790 . 1 1 90 90 ILE HA H 1 3.344 0.036 . . . . . A 90 ILE HA . 34029 1 791 . 1 1 90 90 ILE HB H 1 1.979 0.028 . . . . . A 90 ILE HB . 34029 1 792 . 1 1 90 90 ILE HG13 H 1 1.620 0.006 . . . . . A 90 ILE HG13 . 34029 1 793 . 1 1 90 90 ILE HG21 H 1 0.607 0.019 . . . . . A 90 ILE HG21 . 34029 1 794 . 1 1 90 90 ILE HG22 H 1 0.607 0.019 . . . . . A 90 ILE HG22 . 34029 1 795 . 1 1 90 90 ILE HG23 H 1 0.607 0.019 . . . . . A 90 ILE HG23 . 34029 1 796 . 1 1 90 90 ILE HD11 H 1 0.024 0.015 . . . . . A 90 ILE HD11 . 34029 1 797 . 1 1 90 90 ILE HD12 H 1 0.024 0.015 . . . . . A 90 ILE HD12 . 34029 1 798 . 1 1 90 90 ILE HD13 H 1 0.024 0.015 . . . . . A 90 ILE HD13 . 34029 1 799 . 1 1 90 90 ILE CA C 13 65.082 0.106 . . . . . A 90 ILE CA . 34029 1 800 . 1 1 90 90 ILE CB C 13 37.556 0.161 . . . . . A 90 ILE CB . 34029 1 801 . 1 1 90 90 ILE CG1 C 13 28.139 0.146 . . . . . A 90 ILE CG1 . 34029 1 802 . 1 1 90 90 ILE CG2 C 13 17.242 0.134 . . . . . A 90 ILE CG2 . 34029 1 803 . 1 1 90 90 ILE CD1 C 13 13.251 0.140 . . . . . A 90 ILE CD1 . 34029 1 804 . 1 1 91 91 ASP H H 1 8.360 0.000 . . . . . A 91 ASP H . 34029 1 805 . 1 1 91 91 ASP HA H 1 3.894 0.000 . . . . . A 91 ASP HA . 34029 1 806 . 1 1 91 91 ASP CA C 13 57.678 0.000 . . . . . A 91 ASP CA . 34029 1 807 . 1 1 91 91 ASP CB C 13 40.797 0.251 . . . . . A 91 ASP CB . 34029 1 808 . 1 1 91 91 ASP N N 15 120.807 0.000 . . . . . A 91 ASP N . 34029 1 809 . 1 1 92 92 LYS H H 1 7.523 0.007 . . . . . A 92 LYS H . 34029 1 810 . 1 1 92 92 LYS HB3 H 1 1.898 0.045 . . . . . A 92 LYS HB3 . 34029 1 811 . 1 1 92 92 LYS CA C 13 54.600 0.000 . . . . . A 92 LYS CA . 34029 1 812 . 1 1 92 92 LYS CB C 13 32.014 0.104 . . . . . A 92 LYS CB . 34029 1 813 . 1 1 92 92 LYS N N 15 116.889 0.032 . . . . . A 92 LYS N . 34029 1 814 . 1 1 93 93 LYS HA H 1 4.541 0.000 . . . . . A 93 LYS HA . 34029 1 815 . 1 1 93 93 LYS HB3 H 1 1.753 0.000 . . . . . A 93 LYS HB3 . 34029 1 816 . 1 1 93 93 LYS HG3 H 1 1.489 0.000 . . . . . A 93 LYS HG3 . 34029 1 817 . 1 1 93 93 LYS HD3 H 1 1.641 0.000 . . . . . A 93 LYS HD3 . 34029 1 818 . 1 1 93 93 LYS HE3 H 1 3.067 0.000 . . . . . A 93 LYS HE3 . 34029 1 819 . 1 1 93 93 LYS CA C 13 55.483 0.400 . . . . . A 93 LYS CA . 34029 1 820 . 1 1 93 93 LYS CB C 13 31.947 0.295 . . . . . A 93 LYS CB . 34029 1 821 . 1 1 93 93 LYS CG C 13 24.774 0.000 . . . . . A 93 LYS CG . 34029 1 822 . 1 1 93 93 LYS CD C 13 29.088 0.000 . . . . . A 93 LYS CD . 34029 1 823 . 1 1 93 93 LYS CE C 13 41.974 0.000 . . . . . A 93 LYS CE . 34029 1 824 . 1 1 94 94 GLU H H 1 8.219 0.004 . . . . . A 94 GLU H . 34029 1 825 . 1 1 94 94 GLU HA H 1 4.283 0.021 . . . . . A 94 GLU HA . 34029 1 826 . 1 1 94 94 GLU HB3 H 1 2.005 0.002 . . . . . A 94 GLU HB3 . 34029 1 827 . 1 1 94 94 GLU C C 13 175.613 0.000 . . . . . A 94 GLU C . 34029 1 828 . 1 1 94 94 GLU CA C 13 56.296 0.350 . . . . . A 94 GLU CA . 34029 1 829 . 1 1 94 94 GLU CB C 13 29.415 0.119 . . . . . A 94 GLU CB . 34029 1 830 . 1 1 94 94 GLU CG C 13 36.090 0.000 . . . . . A 94 GLU CG . 34029 1 831 . 1 1 94 94 GLU N N 15 114.833 0.003 . . . . . A 94 GLU N . 34029 1 832 . 1 1 95 95 VAL H H 1 8.003 0.002 . . . . . A 95 VAL H . 34029 1 833 . 1 1 95 95 VAL HA H 1 3.773 0.003 . . . . . A 95 VAL HA . 34029 1 834 . 1 1 95 95 VAL HB H 1 2.065 0.006 . . . . . A 95 VAL HB . 34029 1 835 . 1 1 95 95 VAL HG21 H 1 0.881 0.027 . . . . . A 95 VAL HG21 . 34029 1 836 . 1 1 95 95 VAL HG22 H 1 0.881 0.027 . . . . . A 95 VAL HG22 . 34029 1 837 . 1 1 95 95 VAL HG23 H 1 0.881 0.027 . . . . . A 95 VAL HG23 . 34029 1 838 . 1 1 95 95 VAL CA C 13 62.257 0.043 . . . . . A 95 VAL CA . 34029 1 839 . 1 1 95 95 VAL CB C 13 32.047 0.238 . . . . . A 95 VAL CB . 34029 1 840 . 1 1 95 95 VAL CG2 C 13 20.293 0.000 . . . . . A 95 VAL CG2 . 34029 1 841 . 1 1 95 95 VAL N N 15 121.304 0.052 . . . . . A 95 VAL N . 34029 1 842 . 1 1 96 96 ASN H H 1 7.721 0.000 . . . . . A 96 ASN H . 34029 1 843 . 1 1 96 96 ASN N N 15 120.424 0.000 . . . . . A 96 ASN N . 34029 1 844 . 1 1 97 97 PRO HA H 1 4.319 0.008 . . . . . A 97 PRO HA . 34029 1 845 . 1 1 97 97 PRO HB3 H 1 2.402 0.013 . . . . . A 97 PRO HB3 . 34029 1 846 . 1 1 97 97 PRO HD3 H 1 3.678 0.006 . . . . . A 97 PRO HD3 . 34029 1 847 . 1 1 97 97 PRO C C 13 179.088 0.000 . . . . . A 97 PRO C . 34029 1 848 . 1 1 97 97 PRO CA C 13 64.962 0.150 . . . . . A 97 PRO CA . 34029 1 849 . 1 1 97 97 PRO CB C 13 32.035 0.065 . . . . . A 97 PRO CB . 34029 1 850 . 1 1 97 97 PRO CD C 13 49.827 0.053 . . . . . A 97 PRO CD . 34029 1 851 . 1 1 98 98 GLN H H 1 8.351 0.036 . . . . . A 98 GLN H . 34029 1 852 . 1 1 98 98 GLN HA H 1 3.952 0.011 . . . . . A 98 GLN HA . 34029 1 853 . 1 1 98 98 GLN HB3 H 1 2.033 0.015 . . . . . A 98 GLN HB3 . 34029 1 854 . 1 1 98 98 GLN HG3 H 1 2.427 0.018 . . . . . A 98 GLN HG3 . 34029 1 855 . 1 1 98 98 GLN C C 13 179.272 0.000 . . . . . A 98 GLN C . 34029 1 856 . 1 1 98 98 GLN CA C 13 58.568 0.113 . . . . . A 98 GLN CA . 34029 1 857 . 1 1 98 98 GLN CB C 13 28.378 0.173 . . . . . A 98 GLN CB . 34029 1 858 . 1 1 98 98 GLN CG C 13 33.467 0.038 . . . . . A 98 GLN CG . 34029 1 859 . 1 1 98 98 GLN N N 15 117.793 0.112 . . . . . A 98 GLN N . 34029 1 860 . 1 1 99 99 VAL H H 1 7.901 0.025 . . . . . A 99 VAL H . 34029 1 861 . 1 1 99 99 VAL HA H 1 3.440 0.011 . . . . . A 99 VAL HA . 34029 1 862 . 1 1 99 99 VAL HB H 1 2.139 0.017 . . . . . A 99 VAL HB . 34029 1 863 . 1 1 99 99 VAL HG11 H 1 0.858 0.010 . . . . . A 99 VAL HG11 . 34029 1 864 . 1 1 99 99 VAL HG12 H 1 0.858 0.010 . . . . . A 99 VAL HG12 . 34029 1 865 . 1 1 99 99 VAL HG13 H 1 0.858 0.010 . . . . . A 99 VAL HG13 . 34029 1 866 . 1 1 99 99 VAL HG21 H 1 0.826 0.023 . . . . . A 99 VAL HG21 . 34029 1 867 . 1 1 99 99 VAL HG22 H 1 0.826 0.023 . . . . . A 99 VAL HG22 . 34029 1 868 . 1 1 99 99 VAL HG23 H 1 0.826 0.023 . . . . . A 99 VAL HG23 . 34029 1 869 . 1 1 99 99 VAL CA C 13 66.413 0.069 . . . . . A 99 VAL CA . 34029 1 870 . 1 1 99 99 VAL CB C 13 31.574 0.188 . . . . . A 99 VAL CB . 34029 1 871 . 1 1 99 99 VAL CG1 C 13 21.855 0.147 . . . . . A 99 VAL CG1 . 34029 1 872 . 1 1 99 99 VAL CG2 C 13 21.664 0.038 . . . . . A 99 VAL CG2 . 34029 1 873 . 1 1 99 99 VAL N N 15 121.247 0.036 . . . . . A 99 VAL N . 34029 1 874 . 1 1 100 100 MET H H 1 8.306 0.002 . . . . . A 100 MET H . 34029 1 875 . 1 1 100 100 MET N N 15 119.548 0.069 . . . . . A 100 MET N . 34029 1 876 . 1 1 101 101 ALA H H 1 7.900 0.002 . . . . . A 101 ALA H . 34029 1 877 . 1 1 101 101 ALA HA H 1 4.218 0.009 . . . . . A 101 ALA HA . 34029 1 878 . 1 1 101 101 ALA HB1 H 1 1.408 0.011 . . . . . A 101 ALA HB1 . 34029 1 879 . 1 1 101 101 ALA HB2 H 1 1.408 0.011 . . . . . A 101 ALA HB2 . 34029 1 880 . 1 1 101 101 ALA HB3 H 1 1.408 0.011 . . . . . A 101 ALA HB3 . 34029 1 881 . 1 1 101 101 ALA C C 13 179.599 0.000 . . . . . A 101 ALA C . 34029 1 882 . 1 1 101 101 ALA CA C 13 54.671 0.079 . . . . . A 101 ALA CA . 34029 1 883 . 1 1 101 101 ALA CB C 13 17.562 0.118 . . . . . A 101 ALA CB . 34029 1 884 . 1 1 101 101 ALA N N 15 119.281 0.254 . . . . . A 101 ALA N . 34029 1 885 . 1 1 102 102 ALA H H 1 7.559 0.016 . . . . . A 102 ALA H . 34029 1 886 . 1 1 102 102 ALA HA H 1 4.004 0.004 . . . . . A 102 ALA HA . 34029 1 887 . 1 1 102 102 ALA HB1 H 1 1.306 0.018 . . . . . A 102 ALA HB1 . 34029 1 888 . 1 1 102 102 ALA HB2 H 1 1.306 0.018 . . . . . A 102 ALA HB2 . 34029 1 889 . 1 1 102 102 ALA HB3 H 1 1.306 0.018 . . . . . A 102 ALA HB3 . 34029 1 890 . 1 1 102 102 ALA C C 13 180.970 0.000 . . . . . A 102 ALA C . 34029 1 891 . 1 1 102 102 ALA CA C 13 55.013 0.080 . . . . . A 102 ALA CA . 34029 1 892 . 1 1 102 102 ALA CB C 13 17.422 0.088 . . . . . A 102 ALA CB . 34029 1 893 . 1 1 102 102 ALA N N 15 119.533 0.015 . . . . . A 102 ALA N . 34029 1 894 . 1 1 103 103 VAL H H 1 8.851 0.007 . . . . . A 103 VAL H . 34029 1 895 . 1 1 103 103 VAL HA H 1 4.087 0.017 . . . . . A 103 VAL HA . 34029 1 896 . 1 1 103 103 VAL HB H 1 2.051 0.037 . . . . . A 103 VAL HB . 34029 1 897 . 1 1 103 103 VAL HG21 H 1 0.824 0.018 . . . . . A 103 VAL HG21 . 34029 1 898 . 1 1 103 103 VAL HG22 H 1 0.824 0.018 . . . . . A 103 VAL HG22 . 34029 1 899 . 1 1 103 103 VAL HG23 H 1 0.824 0.018 . . . . . A 103 VAL HG23 . 34029 1 900 . 1 1 103 103 VAL C C 13 175.666 0.000 . . . . . A 103 VAL C . 34029 1 901 . 1 1 103 103 VAL CA C 13 61.850 0.075 . . . . . A 103 VAL CA . 34029 1 902 . 1 1 103 103 VAL CB C 13 32.576 0.094 . . . . . A 103 VAL CB . 34029 1 903 . 1 1 103 103 VAL CG2 C 13 20.650 0.096 . . . . . A 103 VAL CG2 . 34029 1 904 . 1 1 103 103 VAL N N 15 122.669 0.025 . . . . . A 103 VAL N . 34029 1 905 . 1 1 104 104 ALA H H 1 8.492 0.011 . . . . . A 104 ALA H . 34029 1 906 . 1 1 104 104 ALA HA H 1 4.196 0.011 . . . . . A 104 ALA HA . 34029 1 907 . 1 1 104 104 ALA HB1 H 1 1.507 0.033 . . . . . A 104 ALA HB1 . 34029 1 908 . 1 1 104 104 ALA HB2 H 1 1.507 0.033 . . . . . A 104 ALA HB2 . 34029 1 909 . 1 1 104 104 ALA HB3 H 1 1.507 0.033 . . . . . A 104 ALA HB3 . 34029 1 910 . 1 1 104 104 ALA CA C 13 55.054 0.103 . . . . . A 104 ALA CA . 34029 1 911 . 1 1 104 104 ALA CB C 13 17.671 0.107 . . . . . A 104 ALA CB . 34029 1 912 . 1 1 104 104 ALA N N 15 122.408 0.004 . . . . . A 104 ALA N . 34029 1 913 . 1 1 105 105 GLN H H 1 8.394 0.003 . . . . . A 105 GLN H . 34029 1 914 . 1 1 105 105 GLN HA H 1 4.281 0.000 . . . . . A 105 GLN HA . 34029 1 915 . 1 1 105 105 GLN HB3 H 1 1.835 0.000 . . . . . A 105 GLN HB3 . 34029 1 916 . 1 1 105 105 GLN CA C 13 58.632 0.000 . . . . . A 105 GLN CA . 34029 1 917 . 1 1 105 105 GLN N N 15 116.625 0.049 . . . . . A 105 GLN N . 34029 1 918 . 1 1 106 106 THR H H 1 7.896 0.022 . . . . . A 106 THR H . 34029 1 919 . 1 1 106 106 THR C C 13 175.469 0.000 . . . . . A 106 THR C . 34029 1 920 . 1 1 106 106 THR CB C 13 68.652 0.000 . . . . . A 106 THR CB . 34029 1 921 . 1 1 106 106 THR N N 15 116.345 0.038 . . . . . A 106 THR N . 34029 1 922 . 1 1 107 107 GLU H H 1 8.415 0.003 . . . . . A 107 GLU H . 34029 1 923 . 1 1 107 107 GLU HA H 1 4.241 0.002 . . . . . A 107 GLU HA . 34029 1 924 . 1 1 107 107 GLU HB3 H 1 1.921 0.023 . . . . . A 107 GLU HB3 . 34029 1 925 . 1 1 107 107 GLU C C 13 176.331 0.000 . . . . . A 107 GLU C . 34029 1 926 . 1 1 107 107 GLU CA C 13 56.621 0.052 . . . . . A 107 GLU CA . 34029 1 927 . 1 1 107 107 GLU CB C 13 30.004 0.007 . . . . . A 107 GLU CB . 34029 1 928 . 1 1 107 107 GLU CG C 13 36.010 0.000 . . . . . A 107 GLU CG . 34029 1 929 . 1 1 107 107 GLU N N 15 122.744 0.024 . . . . . A 107 GLU N . 34029 1 930 . 1 1 108 108 GLU H H 1 8.334 0.010 . . . . . A 108 GLU H . 34029 1 931 . 1 1 108 108 GLU HA H 1 4.184 0.006 . . . . . A 108 GLU HA . 34029 1 932 . 1 1 108 108 GLU HB3 H 1 1.865 0.035 . . . . . A 108 GLU HB3 . 34029 1 933 . 1 1 108 108 GLU HG3 H 1 2.166 0.007 . . . . . A 108 GLU HG3 . 34029 1 934 . 1 1 108 108 GLU C C 13 176.404 0.000 . . . . . A 108 GLU C . 34029 1 935 . 1 1 108 108 GLU CA C 13 56.721 0.019 . . . . . A 108 GLU CA . 34029 1 936 . 1 1 108 108 GLU CB C 13 29.770 0.235 . . . . . A 108 GLU CB . 34029 1 937 . 1 1 108 108 GLU CG C 13 35.919 0.067 . . . . . A 108 GLU CG . 34029 1 938 . 1 1 108 108 GLU N N 15 121.994 0.035 . . . . . A 108 GLU N . 34029 1 939 . 1 1 109 109 ILE H H 1 7.716 0.013 . . . . . A 109 ILE H . 34029 1 940 . 1 1 109 109 ILE HA H 1 4.052 0.006 . . . . . A 109 ILE HA . 34029 1 941 . 1 1 109 109 ILE HB H 1 1.810 0.005 . . . . . A 109 ILE HB . 34029 1 942 . 1 1 109 109 ILE HG12 H 1 1.141 0.021 . . . . . A 109 ILE HG12 . 34029 1 943 . 1 1 109 109 ILE HG13 H 1 1.435 0.002 . . . . . A 109 ILE HG13 . 34029 1 944 . 1 1 109 109 ILE HG21 H 1 0.848 0.012 . . . . . A 109 ILE HG21 . 34029 1 945 . 1 1 109 109 ILE HG22 H 1 0.848 0.012 . . . . . A 109 ILE HG22 . 34029 1 946 . 1 1 109 109 ILE HG23 H 1 0.848 0.012 . . . . . A 109 ILE HG23 . 34029 1 947 . 1 1 109 109 ILE HD11 H 1 0.804 0.006 . . . . . A 109 ILE HD11 . 34029 1 948 . 1 1 109 109 ILE HD12 H 1 0.804 0.006 . . . . . A 109 ILE HD12 . 34029 1 949 . 1 1 109 109 ILE HD13 H 1 0.804 0.006 . . . . . A 109 ILE HD13 . 34029 1 950 . 1 1 109 109 ILE CA C 13 64.820 0.064 . . . . . A 109 ILE CA . 34029 1 951 . 1 1 109 109 ILE CG1 C 13 27.130 0.067 . . . . . A 109 ILE CG1 . 34029 1 952 . 1 1 109 109 ILE CG2 C 13 17.281 0.114 . . . . . A 109 ILE CG2 . 34029 1 953 . 1 1 109 109 ILE CD1 C 13 12.500 0.046 . . . . . A 109 ILE CD1 . 34029 1 954 . 1 1 109 109 ILE N N 15 119.542 0.082 . . . . . A 109 ILE N . 34029 1 955 . 1 1 110 110 LEU H H 1 8.187 0.013 . . . . . A 110 LEU H . 34029 1 956 . 1 1 110 110 LEU HA H 1 4.295 0.010 . . . . . A 110 LEU HA . 34029 1 957 . 1 1 110 110 LEU HB3 H 1 1.583 0.020 . . . . . A 110 LEU HB3 . 34029 1 958 . 1 1 110 110 LEU HG H 1 1.516 0.051 . . . . . A 110 LEU HG . 34029 1 959 . 1 1 110 110 LEU C C 13 177.275 0.000 . . . . . A 110 LEU C . 34029 1 960 . 1 1 110 110 LEU CA C 13 55.103 0.149 . . . . . A 110 LEU CA . 34029 1 961 . 1 1 110 110 LEU CB C 13 41.929 0.045 . . . . . A 110 LEU CB . 34029 1 962 . 1 1 110 110 LEU CG C 13 26.804 0.113 . . . . . A 110 LEU CG . 34029 1 963 . 1 1 110 110 LEU CD2 C 13 23.837 0.112 . . . . . A 110 LEU CD2 . 34029 1 964 . 1 1 110 110 LEU N N 15 125.608 0.024 . . . . . A 110 LEU N . 34029 1 965 . 1 1 111 111 LYS H H 1 8.206 0.007 . . . . . A 111 LYS H . 34029 1 966 . 1 1 111 111 LYS HA H 1 4.278 0.005 . . . . . A 111 LYS HA . 34029 1 967 . 1 1 111 111 LYS HB3 H 1 1.794 0.016 . . . . . A 111 LYS HB3 . 34029 1 968 . 1 1 111 111 LYS HG3 H 1 1.381 0.028 . . . . . A 111 LYS HG3 . 34029 1 969 . 1 1 111 111 LYS HD3 H 1 1.637 0.010 . . . . . A 111 LYS HD3 . 34029 1 970 . 1 1 111 111 LYS C C 13 176.606 0.000 . . . . . A 111 LYS C . 34029 1 971 . 1 1 111 111 LYS CA C 13 56.125 0.114 . . . . . A 111 LYS CA . 34029 1 972 . 1 1 111 111 LYS CB C 13 32.423 0.167 . . . . . A 111 LYS CB . 34029 1 973 . 1 1 111 111 LYS CG C 13 24.568 0.065 . . . . . A 111 LYS CG . 34029 1 974 . 1 1 111 111 LYS CD C 13 28.947 0.145 . . . . . A 111 LYS CD . 34029 1 975 . 1 1 111 111 LYS CE C 13 41.930 0.026 . . . . . A 111 LYS CE . 34029 1 976 . 1 1 111 111 LYS N N 15 122.154 0.059 . . . . . A 111 LYS N . 34029 1 977 . 1 1 112 112 SER H H 1 8.217 0.013 . . . . . A 112 SER H . 34029 1 978 . 1 1 112 112 SER HA H 1 4.395 0.002 . . . . . A 112 SER HA . 34029 1 979 . 1 1 112 112 SER HB2 H 1 3.840 0.000 . . . . . A 112 SER HB2 . 34029 1 980 . 1 1 112 112 SER HB3 H 1 3.839 0.000 . . . . . A 112 SER HB3 . 34029 1 981 . 1 1 112 112 SER C C 13 175.168 0.000 . . . . . A 112 SER C . 34029 1 982 . 1 1 112 112 SER CA C 13 58.455 0.177 . . . . . A 112 SER CA . 34029 1 983 . 1 1 112 112 SER CB C 13 63.495 0.035 . . . . . A 112 SER CB . 34029 1 984 . 1 1 112 112 SER N N 15 116.381 0.278 . . . . . A 112 SER N . 34029 1 985 . 1 1 113 113 ASN H H 1 7.950 0.006 . . . . . A 113 ASN H . 34029 1 986 . 1 1 113 113 ASN HA H 1 4.699 0.016 . . . . . A 113 ASN HA . 34029 1 987 . 1 1 113 113 ASN HB3 H 1 2.758 0.024 . . . . . A 113 ASN HB3 . 34029 1 988 . 1 1 113 113 ASN C C 13 175.552 0.000 . . . . . A 113 ASN C . 34029 1 989 . 1 1 113 113 ASN CA C 13 53.592 0.219 . . . . . A 113 ASN CA . 34029 1 990 . 1 1 113 113 ASN CB C 13 38.621 0.111 . . . . . A 113 ASN CB . 34029 1 991 . 1 1 113 113 ASN N N 15 119.798 0.034 . . . . . A 113 ASN N . 34029 1 992 . 1 1 114 114 SER H H 1 7.970 0.007 . . . . . A 114 SER H . 34029 1 993 . 1 1 114 114 SER HA H 1 4.382 0.000 . . . . . A 114 SER HA . 34029 1 994 . 1 1 114 114 SER HB3 H 1 3.862 0.022 . . . . . A 114 SER HB3 . 34029 1 995 . 1 1 114 114 SER C C 13 174.558 0.000 . . . . . A 114 SER C . 34029 1 996 . 1 1 114 114 SER CA C 13 58.919 0.013 . . . . . A 114 SER CA . 34029 1 997 . 1 1 114 114 SER CB C 13 63.494 0.000 . . . . . A 114 SER CB . 34029 1 998 . 1 1 114 114 SER N N 15 115.430 0.016 . . . . . A 114 SER N . 34029 1 999 . 1 1 115 115 GLN H H 1 8.382 0.002 . . . . . A 115 GLN H . 34029 1 1000 . 1 1 115 115 GLN HA H 1 4.347 0.000 . . . . . A 115 GLN HA . 34029 1 1001 . 1 1 115 115 GLN HB3 H 1 2.088 0.026 . . . . . A 115 GLN HB3 . 34029 1 1002 . 1 1 115 115 GLN C C 13 176.246 0.000 . . . . . A 115 GLN C . 34029 1 1003 . 1 1 115 115 GLN CA C 13 56.036 0.036 . . . . . A 115 GLN CA . 34029 1 1004 . 1 1 115 115 GLN CB C 13 30.006 0.000 . . . . . A 115 GLN CB . 34029 1 1005 . 1 1 115 115 GLN N N 15 121.973 0.040 . . . . . A 115 GLN N . 34029 1 1006 . 1 1 116 116 THR H H 1 8.070 0.005 . . . . . A 116 THR H . 34029 1 1007 . 1 1 116 116 THR HA H 1 4.238 0.013 . . . . . A 116 THR HA . 34029 1 1008 . 1 1 116 116 THR HB H 1 4.165 0.010 . . . . . A 116 THR HB . 34029 1 1009 . 1 1 116 116 THR C C 13 174.276 0.000 . . . . . A 116 THR C . 34029 1 1010 . 1 1 116 116 THR CA C 13 62.221 0.088 . . . . . A 116 THR CA . 34029 1 1011 . 1 1 116 116 THR CB C 13 69.344 0.075 . . . . . A 116 THR CB . 34029 1 1012 . 1 1 116 116 THR N N 15 114.701 0.054 . . . . . A 116 THR N . 34029 1 1013 . 1 1 117 117 ASP H H 1 8.288 0.007 . . . . . A 117 ASP H . 34029 1 1014 . 1 1 117 117 ASP HA H 1 4.575 0.004 . . . . . A 117 ASP HA . 34029 1 1015 . 1 1 117 117 ASP HB3 H 1 2.691 0.015 . . . . . A 117 ASP HB3 . 34029 1 1016 . 1 1 117 117 ASP C C 13 176.241 0.000 . . . . . A 117 ASP C . 34029 1 1017 . 1 1 117 117 ASP CA C 13 54.286 0.109 . . . . . A 117 ASP CA . 34029 1 1018 . 1 1 117 117 ASP CB C 13 40.609 0.037 . . . . . A 117 ASP CB . 34029 1 1019 . 1 1 117 117 ASP N N 15 122.566 0.014 . . . . . A 117 ASP N . 34029 1 1020 . 1 1 118 118 LEU H H 1 8.088 0.004 . . . . . A 118 LEU H . 34029 1 1021 . 1 1 118 118 LEU HA H 1 4.163 0.015 . . . . . A 118 LEU HA . 34029 1 1022 . 1 1 118 118 LEU HB3 H 1 1.537 0.021 . . . . . A 118 LEU HB3 . 34029 1 1023 . 1 1 118 118 LEU HG H 1 0.836 0.022 . . . . . A 118 LEU HG . 34029 1 1024 . 1 1 118 118 LEU HD21 H 1 0.756 0.040 . . . . . A 118 LEU HD21 . 34029 1 1025 . 1 1 118 118 LEU HD22 H 1 0.756 0.040 . . . . . A 118 LEU HD22 . 34029 1 1026 . 1 1 118 118 LEU HD23 H 1 0.756 0.040 . . . . . A 118 LEU HD23 . 34029 1 1027 . 1 1 118 118 LEU C C 13 177.637 0.000 . . . . . A 118 LEU C . 34029 1 1028 . 1 1 118 118 LEU CA C 13 54.249 0.000 . . . . . A 118 LEU CA . 34029 1 1029 . 1 1 118 118 LEU CB C 13 41.964 0.043 . . . . . A 118 LEU CB . 34029 1 1030 . 1 1 118 118 LEU CG C 13 24.750 0.066 . . . . . A 118 LEU CG . 34029 1 1031 . 1 1 118 118 LEU CD2 C 13 23.080 0.100 . . . . . A 118 LEU CD2 . 34029 1 1032 . 1 1 118 118 LEU N N 15 122.118 0.029 . . . . . A 118 LEU N . 34029 1 1033 . 1 1 119 119 GLU H H 1 8.134 0.005 . . . . . A 119 GLU H . 34029 1 1034 . 1 1 119 119 GLU HA H 1 4.086 0.018 . . . . . A 119 GLU HA . 34029 1 1035 . 1 1 119 119 GLU C C 13 176.265 0.000 . . . . . A 119 GLU C . 34029 1 1036 . 1 1 119 119 GLU CA C 13 56.569 0.073 . . . . . A 119 GLU CA . 34029 1 1037 . 1 1 119 119 GLU CB C 13 29.486 0.105 . . . . . A 119 GLU CB . 34029 1 1038 . 1 1 119 119 GLU CG C 13 35.896 0.000 . . . . . A 119 GLU CG . 34029 1 1039 . 1 1 119 119 GLU N N 15 119.527 0.051 . . . . . A 119 GLU N . 34029 1 1040 . 1 1 120 120 HIS H H 1 8.134 0.003 . . . . . A 120 HIS H . 34029 1 1041 . 1 1 120 120 HIS HA H 1 4.485 0.000 . . . . . A 120 HIS HA . 34029 1 1042 . 1 1 120 120 HIS HB3 H 1 3.057 0.000 . . . . . A 120 HIS HB3 . 34029 1 1043 . 1 1 120 120 HIS CA C 13 55.422 0.011 . . . . . A 120 HIS CA . 34029 1 1044 . 1 1 120 120 HIS CB C 13 28.628 0.011 . . . . . A 120 HIS CB . 34029 1 1045 . 1 1 120 120 HIS N N 15 118.076 0.067 . . . . . A 120 HIS N . 34029 1 1046 . 1 1 121 121 HIS H H 1 8.372 0.002 . . . . . A 121 HIS H . 34029 1 1047 . 1 1 121 121 HIS HA H 1 4.242 0.017 . . . . . A 121 HIS HA . 34029 1 1048 . 1 1 121 121 HIS CA C 13 56.732 0.184 . . . . . A 121 HIS CA . 34029 1 1049 . 1 1 121 121 HIS N N 15 119.323 0.036 . . . . . A 121 HIS N . 34029 1 1050 . 1 1 122 122 HIS H H 1 7.900 0.006 . . . . . A 122 HIS H . 34029 1 1051 . 1 1 122 122 HIS CA C 13 57.036 0.000 . . . . . A 122 HIS CA . 34029 1 1052 . 1 1 122 122 HIS CB C 13 29.923 0.000 . . . . . A 122 HIS CB . 34029 1 1053 . 1 1 122 122 HIS N N 15 126.032 0.063 . . . . . A 122 HIS N . 34029 1 1054 . 1 1 123 123 HIS H H 1 8.595 0.003 . . . . . A 123 HIS H . 34029 1 1055 . 1 1 123 123 HIS HA H 1 4.595 0.008 . . . . . A 123 HIS HA . 34029 1 1056 . 1 1 123 123 HIS HB3 H 1 3.097 0.024 . . . . . A 123 HIS HB3 . 34029 1 1057 . 1 1 123 123 HIS CA C 13 55.372 0.026 . . . . . A 123 HIS CA . 34029 1 1058 . 1 1 123 123 HIS CB C 13 29.165 0.111 . . . . . A 123 HIS CB . 34029 1 1059 . 1 1 123 123 HIS N N 15 121.012 0.000 . . . . . A 123 HIS N . 34029 1 1060 . 1 1 124 124 HIS H H 1 8.558 0.004 . . . . . A 124 HIS H . 34029 1 1061 . 1 1 124 124 HIS CA C 13 57.380 0.052 . . . . . A 124 HIS CA . 34029 1 1062 . 1 1 124 124 HIS CB C 13 35.491 0.000 . . . . . A 124 HIS CB . 34029 1 1063 . 1 1 124 124 HIS N N 15 120.337 0.053 . . . . . A 124 HIS N . 34029 1 1064 . 1 1 125 125 HIS H H 1 8.262 0.007 . . . . . A 125 HIS H . 34029 1 1065 . 1 1 125 125 HIS HA H 1 4.405 0.004 . . . . . A 125 HIS HA . 34029 1 1066 . 1 1 125 125 HIS HB3 H 1 3.048 0.000 . . . . . A 125 HIS HB3 . 34029 1 1067 . 1 1 125 125 HIS CA C 13 56.880 0.012 . . . . . A 125 HIS CA . 34029 1 1068 . 1 1 125 125 HIS CB C 13 29.536 0.157 . . . . . A 125 HIS CB . 34029 1 1069 . 1 1 125 125 HIS N N 15 120.095 0.040 . . . . . A 125 HIS N . 34029 1 stop_ save_