data_50640 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50640 _Entry.Title ; 1H, 13C, 15N Chemical Shift Assignments for the A45E mutant of Myristoylated HIV-1 Matrix ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-14 _Entry.Accession_date 2020-12-14 _Entry.Last_release_date 2020-12-14 _Entry.Original_release_date 2020-12-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Gunnar Eastep . N. . . 50640 2 Ruba Ghanam . H. . . 50640 3 Todd Green . J. . . 50640 4 Jamil Saad . S. . . 50640 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Alabama at Birmingham, Department of Microbiology, Saad group' . 50640 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50640 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 123 50640 '15N chemical shifts' 118 50640 '1H chemical shifts' 118 50640 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-05-24 2020-12-14 update BMRB 'update entry citation' 50640 1 . . 2021-01-26 2020-12-14 original author 'original release' 50640 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50641 'HIV-1 myrMA Q63R' 50640 BMRB 50642 'HIV-1 myrMA L75G' 50640 BMRB 50643 'HIV-1 myrMA T70R' 50640 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50640 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33485964 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural characterization of HIV-1 matrix mutants implicated in envelope incorporation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 296 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 100321 _Citation.Page_last 100321 _Citation.Year 2021 _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 Gunnar Eastep . N. . . 50640 1 2 Ruba Ghanam . H. . . 50640 1 3 Todd Green . J. . . 50640 1 4 Jamil Saad . S. . . 50640 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Gag polyprotein' 50640 1 'Human immunodeficiency virus type 1 (HIV-1)' 50640 1 'myristoylated matrix (MA)' 50640 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50640 _Assembly.ID 1 _Assembly.Name HIV-1_A45E_myrMA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 HIV-1_A45E_myrMA 1 $entity_1 . . yes native no no . . . 50640 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50640 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HIV-1 A45E myrMA' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XGARASVLSGGELDKWEKIR LRPGGKKQYKLKHIVWASRE LERFEVNPGLLETSEGCRQI LGQLQPSLQTGSEELRSLYN TIAVLYCVHQRIDVKDTKEA LDKIEEEQNKSKKKAQQAAA DTGNNSQVSQNYHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 138 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation A45E _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MYR . 50640 1 2 . GLY . 50640 1 3 . ALA . 50640 1 4 . ARG . 50640 1 5 . ALA . 50640 1 6 . SER . 50640 1 7 . VAL . 50640 1 8 . LEU . 50640 1 9 . SER . 50640 1 10 . GLY . 50640 1 11 . GLY . 50640 1 12 . GLU . 50640 1 13 . LEU . 50640 1 14 . ASP . 50640 1 15 . LYS . 50640 1 16 . TRP . 50640 1 17 . GLU . 50640 1 18 . LYS . 50640 1 19 . ILE . 50640 1 20 . ARG . 50640 1 21 . LEU . 50640 1 22 . ARG . 50640 1 23 . PRO . 50640 1 24 . GLY . 50640 1 25 . GLY . 50640 1 26 . LYS . 50640 1 27 . LYS . 50640 1 28 . GLN . 50640 1 29 . TYR . 50640 1 30 . LYS . 50640 1 31 . LEU . 50640 1 32 . LYS . 50640 1 33 . HIS . 50640 1 34 . ILE . 50640 1 35 . VAL . 50640 1 36 . TRP . 50640 1 37 . ALA . 50640 1 38 . SER . 50640 1 39 . ARG . 50640 1 40 . GLU . 50640 1 41 . LEU . 50640 1 42 . GLU . 50640 1 43 . ARG . 50640 1 44 . PHE . 50640 1 45 . GLU . 50640 1 46 . VAL . 50640 1 47 . ASN . 50640 1 48 . PRO . 50640 1 49 . GLY . 50640 1 50 . LEU . 50640 1 51 . LEU . 50640 1 52 . GLU . 50640 1 53 . THR . 50640 1 54 . SER . 50640 1 55 . GLU . 50640 1 56 . GLY . 50640 1 57 . CYS . 50640 1 58 . ARG . 50640 1 59 . GLN . 50640 1 60 . ILE . 50640 1 61 . LEU . 50640 1 62 . GLY . 50640 1 63 . GLN . 50640 1 64 . LEU . 50640 1 65 . GLN . 50640 1 66 . PRO . 50640 1 67 . SER . 50640 1 68 . LEU . 50640 1 69 . GLN . 50640 1 70 . THR . 50640 1 71 . GLY . 50640 1 72 . SER . 50640 1 73 . GLU . 50640 1 74 . GLU . 50640 1 75 . LEU . 50640 1 76 . ARG . 50640 1 77 . SER . 50640 1 78 . LEU . 50640 1 79 . TYR . 50640 1 80 . ASN . 50640 1 81 . THR . 50640 1 82 . ILE . 50640 1 83 . ALA . 50640 1 84 . VAL . 50640 1 85 . LEU . 50640 1 86 . TYR . 50640 1 87 . CYS . 50640 1 88 . VAL . 50640 1 89 . HIS . 50640 1 90 . GLN . 50640 1 91 . ARG . 50640 1 92 . ILE . 50640 1 93 . ASP . 50640 1 94 . VAL . 50640 1 95 . LYS . 50640 1 96 . ASP . 50640 1 97 . THR . 50640 1 98 . LYS . 50640 1 99 . GLU . 50640 1 100 . ALA . 50640 1 101 . LEU . 50640 1 102 . ASP . 50640 1 103 . LYS . 50640 1 104 . ILE . 50640 1 105 . GLU . 50640 1 106 . GLU . 50640 1 107 . GLU . 50640 1 108 . GLN . 50640 1 109 . ASN . 50640 1 110 . LYS . 50640 1 111 . SER . 50640 1 112 . LYS . 50640 1 113 . LYS . 50640 1 114 . LYS . 50640 1 115 . ALA . 50640 1 116 . GLN . 50640 1 117 . GLN . 50640 1 118 . ALA . 50640 1 119 . ALA . 50640 1 120 . ALA . 50640 1 121 . ASP . 50640 1 122 . THR . 50640 1 123 . GLY . 50640 1 124 . ASN . 50640 1 125 . ASN . 50640 1 126 . SER . 50640 1 127 . GLN . 50640 1 128 . VAL . 50640 1 129 . SER . 50640 1 130 . GLN . 50640 1 131 . ASN . 50640 1 132 . TYR . 50640 1 133 . HIS . 50640 1 134 . HIS . 50640 1 135 . HIS . 50640 1 136 . HIS . 50640 1 137 . HIS . 50640 1 138 . HIS . 50640 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 50640 1 . GLY 2 2 50640 1 . ALA 3 3 50640 1 . ARG 4 4 50640 1 . ALA 5 5 50640 1 . SER 6 6 50640 1 . VAL 7 7 50640 1 . LEU 8 8 50640 1 . SER 9 9 50640 1 . GLY 10 10 50640 1 . GLY 11 11 50640 1 . GLU 12 12 50640 1 . LEU 13 13 50640 1 . ASP 14 14 50640 1 . LYS 15 15 50640 1 . TRP 16 16 50640 1 . GLU 17 17 50640 1 . LYS 18 18 50640 1 . ILE 19 19 50640 1 . ARG 20 20 50640 1 . LEU 21 21 50640 1 . ARG 22 22 50640 1 . PRO 23 23 50640 1 . GLY 24 24 50640 1 . GLY 25 25 50640 1 . LYS 26 26 50640 1 . LYS 27 27 50640 1 . GLN 28 28 50640 1 . TYR 29 29 50640 1 . LYS 30 30 50640 1 . LEU 31 31 50640 1 . LYS 32 32 50640 1 . HIS 33 33 50640 1 . ILE 34 34 50640 1 . VAL 35 35 50640 1 . TRP 36 36 50640 1 . ALA 37 37 50640 1 . SER 38 38 50640 1 . ARG 39 39 50640 1 . GLU 40 40 50640 1 . LEU 41 41 50640 1 . GLU 42 42 50640 1 . ARG 43 43 50640 1 . PHE 44 44 50640 1 . GLU 45 45 50640 1 . VAL 46 46 50640 1 . ASN 47 47 50640 1 . PRO 48 48 50640 1 . GLY 49 49 50640 1 . LEU 50 50 50640 1 . LEU 51 51 50640 1 . GLU 52 52 50640 1 . THR 53 53 50640 1 . SER 54 54 50640 1 . GLU 55 55 50640 1 . GLY 56 56 50640 1 . CYS 57 57 50640 1 . ARG 58 58 50640 1 . GLN 59 59 50640 1 . ILE 60 60 50640 1 . LEU 61 61 50640 1 . GLY 62 62 50640 1 . GLN 63 63 50640 1 . LEU 64 64 50640 1 . GLN 65 65 50640 1 . PRO 66 66 50640 1 . SER 67 67 50640 1 . LEU 68 68 50640 1 . GLN 69 69 50640 1 . THR 70 70 50640 1 . GLY 71 71 50640 1 . SER 72 72 50640 1 . GLU 73 73 50640 1 . GLU 74 74 50640 1 . LEU 75 75 50640 1 . ARG 76 76 50640 1 . SER 77 77 50640 1 . LEU 78 78 50640 1 . TYR 79 79 50640 1 . ASN 80 80 50640 1 . THR 81 81 50640 1 . ILE 82 82 50640 1 . ALA 83 83 50640 1 . VAL 84 84 50640 1 . LEU 85 85 50640 1 . TYR 86 86 50640 1 . CYS 87 87 50640 1 . VAL 88 88 50640 1 . HIS 89 89 50640 1 . GLN 90 90 50640 1 . ARG 91 91 50640 1 . ILE 92 92 50640 1 . ASP 93 93 50640 1 . VAL 94 94 50640 1 . LYS 95 95 50640 1 . ASP 96 96 50640 1 . THR 97 97 50640 1 . LYS 98 98 50640 1 . GLU 99 99 50640 1 . ALA 100 100 50640 1 . LEU 101 101 50640 1 . ASP 102 102 50640 1 . LYS 103 103 50640 1 . ILE 104 104 50640 1 . GLU 105 105 50640 1 . GLU 106 106 50640 1 . GLU 107 107 50640 1 . GLN 108 108 50640 1 . ASN 109 109 50640 1 . LYS 110 110 50640 1 . SER 111 111 50640 1 . LYS 112 112 50640 1 . LYS 113 113 50640 1 . LYS 114 114 50640 1 . ALA 115 115 50640 1 . GLN 116 116 50640 1 . GLN 117 117 50640 1 . ALA 118 118 50640 1 . ALA 119 119 50640 1 . ALA 120 120 50640 1 . ASP 121 121 50640 1 . THR 122 122 50640 1 . GLY 123 123 50640 1 . ASN 124 124 50640 1 . ASN 125 125 50640 1 . SER 126 126 50640 1 . GLN 127 127 50640 1 . VAL 128 128 50640 1 . SER 129 129 50640 1 . GLN 130 130 50640 1 . ASN 131 131 50640 1 . TYR 132 132 50640 1 . HIS 133 133 50640 1 . HIS 134 134 50640 1 . HIS 135 135 50640 1 . HIS 136 136 50640 1 . HIS 137 137 50640 1 . HIS 138 138 50640 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50640 _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 . 11676 organism . 'Lentivirus, HIV-1' HIV-1 . . Viruses . Lentivirus HIV-1 'pnl4-3, subclone 4.20' . . . . . . . . . . . . 50640 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50640 _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' . . . Escherichia coli BL21 . . plasmid . . pET-19b . . . 50640 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 50640 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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.Atom_nomenclature_source . _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 no _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 50640 MYR CCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50640 MYR CCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.385 50640 MYR CCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.385 50640 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 50640 MYR O=C(O)CCCCCCCCCCCCC SMILES ACDLabs 12.01 50640 MYR TUNFSRHWOTWDNC-UHFFFAOYSA-N InChIKey InChI 1.03 50640 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 50640 MYR 'tetradecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50640 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 N N . . . . 6.748 . -0.653 . 3.744 . 6.963 -0.121 0.001 1 . 50640 MYR O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 6.160 . -1.704 . 3.756 . 6.889 -1.327 0.001 2 . 50640 MYR O2 O2 O2 O2 . O . . N 0 . . . 1 N Y . . . . 6.245 . 0.389 . 4.316 . 8.165 0.477 -0.004 3 . 50640 MYR C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 8.095 . -0.440 . 3.061 . 5.707 0.712 0.002 4 . 50640 MYR C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 9.236 . -1.264 . 3.627 . 4.485 -0.209 0.001 5 . 50640 MYR C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 9.578 . -0.958 . 5.081 . 3.210 0.637 0.001 6 . 50640 MYR C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 10.773 . -1.735 . 5.635 . 1.988 -0.284 0.001 7 . 50640 MYR C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 11.280 . -1.093 . 6.928 . 0.712 0.561 0.001 8 . 50640 MYR C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 12.782 . -1.170 . 7.157 . -0.510 -0.359 0.000 9 . 50640 MYR C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 13.305 . 0.171 . 7.667 . -1.785 0.486 0.001 10 . 50640 MYR C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 14.245 . 0.011 . 8.840 . -3.007 -0.435 -0.000 11 . 50640 MYR C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 14.363 . 1.259 . 9.699 . -4.282 0.410 0.000 12 . 50640 MYR C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 15.566 . 2.088 . 9.297 . -5.504 -0.510 -0.001 13 . 50640 MYR C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 15.613 . 3.507 . 9.835 . -6.780 0.335 -0.000 14 . 50640 MYR C13 C13 C13 C13 . C . . N 0 . . . 1 N N . . . . 16.815 . 4.232 . 9.253 . -8.002 -0.586 -0.001 15 . 50640 MYR C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . 17.118 . 5.584 . 9.876 . -9.277 0.260 -0.001 16 . 50640 MYR HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N Y . . . . 5.406 . 0.165 . 4.702 . 8.942 -0.098 -0.008 17 . 50640 MYR H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 7.983 . -0.697 . 1.997 . 5.688 1.340 0.892 18 . 50640 MYR H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 8.362 . 0.623 . 3.155 . 5.688 1.341 -0.888 19 . 50640 MYR H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . 8.961 . -2.327 . 3.555 . 4.504 -0.837 -0.890 20 . 50640 MYR H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 10.131 . -1.075 . 3.017 . 4.504 -0.838 0.891 21 . 50640 MYR H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 9.801 . 0.116 . 5.162 . 3.191 1.265 0.891 22 . 50640 MYR H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 8.699 . -1.197 . 5.697 . 3.191 1.266 -0.888 23 . 50640 MYR H51 H51 H51 H51 . H . . N 0 . . . 1 N N . . . . 10.466 . -2.771 . 5.842 . 2.007 -0.913 -0.890 24 . 50640 MYR H52 H52 H52 H52 . H . . N 0 . . . 1 N N . . . . 11.582 . -1.734 . 4.890 . 2.007 -0.914 0.890 25 . 50640 MYR H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 10.994 . -0.031 . 6.913 . 0.693 1.190 0.891 26 . 50640 MYR H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 10.783 . -1.594 . 7.772 . 0.693 1.191 -0.889 27 . 50640 MYR H71 H71 H71 H71 . H . . N 0 . . . 1 N N . . . . 12.997 . -1.951 . 7.901 . -0.491 -0.988 -0.890 28 . 50640 MYR H72 H72 H72 H72 . H . . N 0 . . . 1 N N . . . . 13.282 . -1.419 . 6.209 . -0.491 -0.989 0.890 29 . 50640 MYR H81 H81 H81 H81 . H . . N 0 . . . 1 N N . . . . 13.842 . 0.675 . 6.850 . -1.804 1.114 0.891 30 . 50640 MYR H82 H82 H82 H82 . H . . N 0 . . . 1 N N . . . . 12.450 . 0.788 . 7.980 . -1.804 1.115 -0.889 31 . 50640 MYR H91 H91 H91 H91 . H . . N 0 . . . 1 N N . . . . 13.877 . -0.812 . 9.471 . -2.988 -1.063 -0.891 32 . 50640 MYR H92 H92 H92 H92 . H . . N 0 . . . 1 N N . . . . 15.244 . -0.241 . 8.454 . -2.988 -1.064 0.890 33 . 50640 MYR H101 H101 H101 H101 . H . . N 0 . . . 0 N N . . . . 13.453 . 1.865 . 9.579 . -4.301 1.039 0.891 34 . 50640 MYR H102 H102 H102 H102 . H . . N 0 . . . 0 N N . . . . 14.468 . 0.961 . 10.753 . -4.301 1.040 -0.890 35 . 50640 MYR H111 H111 H111 H111 . H . . N 0 . . . 0 N N . . . . 16.467 . 1.565 . 9.650 . -5.485 -1.139 -0.891 36 . 50640 MYR H112 H112 H112 H112 . H . . N 0 . . . 0 N N . . . . 15.582 . 2.145 . 8.199 . -5.485 -1.140 0.889 37 . 50640 MYR H121 H121 H121 H121 . H . . N 0 . . . 0 N N . . . . 14.692 . 4.037 . 9.550 . -6.799 0.964 0.890 38 . 50640 MYR H122 H122 H122 H122 . H . . N 0 . . . 0 N N . . . . 15.697 . 3.480 . 10.931 . -6.799 0.965 -0.890 39 . 50640 MYR H131 H131 H131 H131 . H . . N 0 . . . 0 N N . . . . 17.698 . 3.590 . 9.387 . -7.983 -1.214 -0.891 40 . 50640 MYR H132 H132 H132 H132 . H . . N 0 . . . 0 N N . . . . 16.633 . 4.385 . 8.179 . -7.983 -1.215 0.889 41 . 50640 MYR H141 H141 H141 H141 . H . . N 0 . . . 0 N N . . . . 18.000 . 6.024 . 9.388 . -9.296 0.889 -0.890 42 . 50640 MYR H142 H142 H142 H142 . H . . N 0 . . . 0 N N . . . . 16.254 . 6.251 . 9.742 . -10.148 -0.396 -0.001 43 . 50640 MYR H143 H143 H143 H143 . H . . N 0 . . . 0 N N . . . . 17.319 . 5.456 . 10.950 . -9.296 0.888 0.890 44 . 50640 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 N N 1 . 50640 MYR 2 . SING C1 O2 N N 2 . 50640 MYR 3 . SING C1 C2 N N 3 . 50640 MYR 4 . SING O2 HO2 N N 4 . 50640 MYR 5 . SING C2 C3 N N 5 . 50640 MYR 6 . SING C2 H21 N N 6 . 50640 MYR 7 . SING C2 H22 N N 7 . 50640 MYR 8 . SING C3 C4 N N 8 . 50640 MYR 9 . SING C3 H31 N N 9 . 50640 MYR 10 . SING C3 H32 N N 10 . 50640 MYR 11 . SING C4 C5 N N 11 . 50640 MYR 12 . SING C4 H41 N N 12 . 50640 MYR 13 . SING C4 H42 N N 13 . 50640 MYR 14 . SING C5 C6 N N 14 . 50640 MYR 15 . SING C5 H51 N N 15 . 50640 MYR 16 . SING C5 H52 N N 16 . 50640 MYR 17 . SING C6 C7 N N 17 . 50640 MYR 18 . SING C6 H61 N N 18 . 50640 MYR 19 . SING C6 H62 N N 19 . 50640 MYR 20 . SING C7 C8 N N 20 . 50640 MYR 21 . SING C7 H71 N N 21 . 50640 MYR 22 . SING C7 H72 N N 22 . 50640 MYR 23 . SING C8 C9 N N 23 . 50640 MYR 24 . SING C8 H81 N N 24 . 50640 MYR 25 . SING C8 H82 N N 25 . 50640 MYR 26 . SING C9 C10 N N 26 . 50640 MYR 27 . SING C9 H91 N N 27 . 50640 MYR 28 . SING C9 H92 N N 28 . 50640 MYR 29 . SING C10 C11 N N 29 . 50640 MYR 30 . SING C10 H101 N N 30 . 50640 MYR 31 . SING C10 H102 N N 31 . 50640 MYR 32 . SING C11 C12 N N 32 . 50640 MYR 33 . SING C11 H111 N N 33 . 50640 MYR 34 . SING C11 H112 N N 34 . 50640 MYR 35 . SING C12 C13 N N 35 . 50640 MYR 36 . SING C12 H121 N N 36 . 50640 MYR 37 . SING C12 H122 N N 37 . 50640 MYR 38 . SING C13 C14 N N 38 . 50640 MYR 39 . SING C13 H131 N N 39 . 50640 MYR 40 . SING C13 H132 N N 40 . 50640 MYR 41 . SING C14 H141 N N 41 . 50640 MYR 42 . SING C14 H142 N N 42 . 50640 MYR 43 . SING C14 H143 N N 43 . 50640 MYR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50640 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'HIV-1 A45E myrMA' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.150 . . mM . . . . 50640 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50640 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50640 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 50640 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50640 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_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 pH 6.0 . pH 50640 1 temperature 305 . K 50640 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50640 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50640 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50640 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50640 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50640 _Software.ID 3 _Software.Type . _Software.Name istHMS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50640 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50640 _Software.ID 4 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50640 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 50640 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III-HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50640 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _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 . . . . . . . . . . . . . . . . . 50640 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50640 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50640 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 50640 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.00 na indirect 0.251449530 . . . . . 50640 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50640 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50640 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 50640 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 50640 1 2 '3D HNCA' . . . 50640 1 3 '3D HN(CO)CA' . . . 50640 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'spectrometer error' 'all 13C' 13 -2.40 . 50640 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 . . 50640 1 2 $software_2 . . 50640 1 3 $software_3 . . 50640 1 4 $software_4 . . 50640 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 H H 1 8.301 . . 1 . . 638 . . 2 GLY H . 50640 1 2 . 1 . 1 2 2 GLY CA C 13 45.748 0.043 . 1 . . 291 . . 2 GLY CA . 50640 1 3 . 1 . 1 2 2 GLY N N 15 113.364 0.031 . 1 . . 290 . . 2 GLY N . 50640 1 4 . 1 . 1 3 3 ALA H H 1 8.511 0.004 . 1 . . 292 . . 3 ALA H . 50640 1 5 . 1 . 1 3 3 ALA CA C 13 53.213 0.016 . 1 . . 294 . . 3 ALA CA . 50640 1 6 . 1 . 1 3 3 ALA N N 15 125.104 0.022 . 1 . . 293 . . 3 ALA N . 50640 1 7 . 1 . 1 4 4 ARG H H 1 8.061 0.003 . 1 . . 295 . . 4 ARG H . 50640 1 8 . 1 . 1 4 4 ARG CA C 13 56.401 0.015 . 1 . . 297 . . 4 ARG CA . 50640 1 9 . 1 . 1 4 4 ARG N N 15 117.712 0.026 . 1 . . 296 . . 4 ARG N . 50640 1 10 . 1 . 1 5 5 ALA H H 1 7.922 0.002 . 1 . . 298 . . 5 ALA H . 50640 1 11 . 1 . 1 5 5 ALA CA C 13 53.333 0.009 . 1 . . 300 . . 5 ALA CA . 50640 1 12 . 1 . 1 5 5 ALA N N 15 121.431 0.012 . 1 . . 299 . . 5 ALA N . 50640 1 13 . 1 . 1 6 6 SER H H 1 7.901 0.002 . 1 . . 301 . . 6 SER H . 50640 1 14 . 1 . 1 6 6 SER CA C 13 58.971 0.046 . 1 . . 303 . . 6 SER CA . 50640 1 15 . 1 . 1 6 6 SER N N 15 111.843 0.014 . 1 . . 302 . . 6 SER N . 50640 1 16 . 1 . 1 7 7 VAL H H 1 7.574 0.004 . 1 . . 304 . . 7 VAL H . 50640 1 17 . 1 . 1 7 7 VAL CA C 13 63.468 . . 1 . . 306 . . 7 VAL CA . 50640 1 18 . 1 . 1 7 7 VAL N N 15 118.372 0.054 . 1 . . 305 . . 7 VAL N . 50640 1 19 . 1 . 1 9 9 SER H H 1 8.491 0.009 . 1 . . 307 . . 9 SER H . 50640 1 20 . 1 . 1 9 9 SER CA C 13 57.682 0.053 . 1 . . 309 . . 9 SER CA . 50640 1 21 . 1 . 1 9 9 SER N N 15 116.154 0.001 . 1 . . 308 . . 9 SER N . 50640 1 22 . 1 . 1 10 10 GLY H H 1 8.756 0.002 . 1 . . 310 . . 10 GLY H . 50640 1 23 . 1 . 1 10 10 GLY CA C 13 46.542 0.002 . 1 . . 312 . . 10 GLY CA . 50640 1 24 . 1 . 1 10 10 GLY N N 15 110.368 0.03 . 1 . . 311 . . 10 GLY N . 50640 1 25 . 1 . 1 11 11 GLY H H 1 8.562 0.004 . 1 . . 313 . . 11 GLY H . 50640 1 26 . 1 . 1 11 11 GLY CA C 13 46.263 0.047 . 1 . . 315 . . 11 GLY CA . 50640 1 27 . 1 . 1 11 11 GLY N N 15 109.434 0.014 . 1 . . 314 . . 11 GLY N . 50640 1 28 . 1 . 1 12 12 GLU H H 1 8.135 0.0 . 1 . . 531 . . 12 GLU H . 50640 1 29 . 1 . 1 12 12 GLU CA C 13 59.103 . . 1 . . 536 . . 12 GLU CA . 50640 1 30 . 1 . 1 12 12 GLU N N 15 120.863 0.002 . 1 . . 532 . . 12 GLU N . 50640 1 31 . 1 . 1 13 13 LEU H H 1 8.122 0.006 . 1 . . 533 . . 13 LEU H . 50640 1 32 . 1 . 1 13 13 LEU CA C 13 57.336 0.013 . 1 . . 535 . . 13 LEU CA . 50640 1 33 . 1 . 1 13 13 LEU N N 15 120.709 0.02 . 1 . . 534 . . 13 LEU N . 50640 1 34 . 1 . 1 14 14 ASP H H 1 7.731 0.001 . 1 . . 316 . . 14 ASP H . 50640 1 35 . 1 . 1 14 14 ASP CA C 13 56.823 0.001 . 1 . . 318 . . 14 ASP CA . 50640 1 36 . 1 . 1 14 14 ASP N N 15 116.985 0.024 . 1 . . 317 . . 14 ASP N . 50640 1 37 . 1 . 1 15 15 LYS H H 1 7.258 0.002 . 1 . . 319 . . 15 LYS H . 50640 1 38 . 1 . 1 15 15 LYS CA C 13 58.369 . . 1 . . 321 . . 15 LYS CA . 50640 1 39 . 1 . 1 15 15 LYS N N 15 116.265 0.031 . 1 . . 320 . . 15 LYS N . 50640 1 40 . 1 . 1 17 17 GLU H H 1 7.597 0.007 . 1 . . 322 . . 17 GLU H . 50640 1 41 . 1 . 1 17 17 GLU CA C 13 56.501 0.019 . 1 . . 324 . . 17 GLU CA . 50640 1 42 . 1 . 1 17 17 GLU N N 15 108.301 0.029 . 1 . . 323 . . 17 GLU N . 50640 1 43 . 1 . 1 18 18 LYS H H 1 7.331 0.002 . 1 . . 325 . . 18 LYS H . 50640 1 44 . 1 . 1 18 18 LYS CA C 13 55.450 0.01 . 1 . . 327 . . 18 LYS CA . 50640 1 45 . 1 . 1 18 18 LYS N N 15 115.693 0.021 . 1 . . 326 . . 18 LYS N . 50640 1 46 . 1 . 1 19 19 ILE H H 1 7.600 0.004 . 1 . . 328 . . 19 ILE H . 50640 1 47 . 1 . 1 19 19 ILE CA C 13 62.896 0.018 . 1 . . 330 . . 19 ILE CA . 50640 1 48 . 1 . 1 19 19 ILE N N 15 124.243 0.022 . 1 . . 329 . . 19 ILE N . 50640 1 49 . 1 . 1 20 20 ARG H H 1 8.015 0.003 . 1 . . 331 . . 20 ARG H . 50640 1 50 . 1 . 1 20 20 ARG CA C 13 56.147 0.026 . 1 . . 333 . . 20 ARG CA . 50640 1 51 . 1 . 1 20 20 ARG N N 15 126.005 0.016 . 1 . . 332 . . 20 ARG N . 50640 1 52 . 1 . 1 21 21 LEU H H 1 7.783 0.001 . 1 . . 334 . . 21 LEU H . 50640 1 53 . 1 . 1 21 21 LEU CA C 13 58.026 0.005 . 1 . . 537 . . 21 LEU CA . 50640 1 54 . 1 . 1 21 21 LEU N N 15 120.663 0.034 . 1 . . 335 . . 21 LEU N . 50640 1 55 . 1 . 1 22 22 ARG H H 1 8.996 0.002 . 1 . . 336 . . 22 ARG H . 50640 1 56 . 1 . 1 22 22 ARG CA C 13 52.534 . . 1 . . 338 . . 22 ARG CA . 50640 1 57 . 1 . 1 22 22 ARG N N 15 119.835 0.021 . 1 . . 337 . . 22 ARG N . 50640 1 58 . 1 . 1 23 23 PRO CA C 13 63.205 . . 1 . . 342 . . 23 PRO CA . 50640 1 59 . 1 . 1 24 24 GLY H H 1 9.119 0.002 . 1 . . 339 . . 24 GLY H . 50640 1 60 . 1 . 1 24 24 GLY CA C 13 45.496 0.014 . 1 . . 341 . . 24 GLY CA . 50640 1 61 . 1 . 1 24 24 GLY N N 15 112.977 0.013 . 1 . . 340 . . 24 GLY N . 50640 1 62 . 1 . 1 25 25 GLY H H 1 8.105 0.003 . 1 . . 343 . . 25 GLY H . 50640 1 63 . 1 . 1 25 25 GLY CA C 13 44.298 . . 1 . . 345 . . 25 GLY CA . 50640 1 64 . 1 . 1 25 25 GLY N N 15 108.211 0.022 . 1 . . 344 . . 25 GLY N . 50640 1 65 . 1 . 1 26 26 LYS H H 1 8.606 0.001 . 1 . . 538 . . 26 LYS H . 50640 1 66 . 1 . 1 26 26 LYS CA C 13 56.808 . . 1 . . 542 . . 26 LYS CA . 50640 1 67 . 1 . 1 26 26 LYS N N 15 117.891 0.029 . 1 . . 539 . . 26 LYS N . 50640 1 68 . 1 . 1 27 27 LYS H H 1 7.787 0.001 . 1 . . 540 . . 27 LYS H . 50640 1 69 . 1 . 1 27 27 LYS CA C 13 56.973 . . 1 . . 543 . . 27 LYS CA . 50640 1 70 . 1 . 1 27 27 LYS N N 15 118.095 0.041 . 1 . . 541 . . 27 LYS N . 50640 1 71 . 1 . 1 28 28 GLN CA C 13 54.274 0.014 . 1 . . 636 . . 28 GLN CA . 50640 1 72 . 1 . 1 29 29 TYR H H 1 7.876 0.004 . 1 . . 633 . . 29 TYR H . 50640 1 73 . 1 . 1 29 29 TYR CA C 13 60.893 . . 1 . . 635 . . 29 TYR CA . 50640 1 74 . 1 . 1 29 29 TYR N N 15 119.911 0.002 . 1 . . 634 . . 29 TYR N . 50640 1 75 . 1 . 1 34 34 ILE H H 1 7.867 0.0 . 1 . . 545 . . 34 ILE H . 50640 1 76 . 1 . 1 34 34 ILE CA C 13 64.115 0.013 . 1 . . 544 . . 34 ILE CA . 50640 1 77 . 1 . 1 34 34 ILE N N 15 119.731 0.0 . 1 . . 546 . . 34 ILE N . 50640 1 78 . 1 . 1 35 35 VAL H H 1 7.709 0.006 . 1 . . 346 . . 35 VAL H . 50640 1 79 . 1 . 1 35 35 VAL CA C 13 66.854 0.01 . 1 . . 348 . . 35 VAL CA . 50640 1 80 . 1 . 1 35 35 VAL N N 15 121.189 0.021 . 1 . . 347 . . 35 VAL N . 50640 1 81 . 1 . 1 36 36 TRP H H 1 8.562 0.008 . 1 . . 349 . . 36 TRP H . 50640 1 82 . 1 . 1 36 36 TRP CA C 13 61.669 0.003 . 1 . . 351 . . 36 TRP CA . 50640 1 83 . 1 . 1 36 36 TRP N N 15 120.563 0.017 . 1 . . 350 . . 36 TRP N . 50640 1 84 . 1 . 1 37 37 ALA H H 1 8.269 0.003 . 1 . . 352 . . 37 ALA H . 50640 1 85 . 1 . 1 37 37 ALA CA C 13 54.819 0.049 . 1 . . 354 . . 37 ALA CA . 50640 1 86 . 1 . 1 37 37 ALA N N 15 120.560 0.05 . 1 . . 353 . . 37 ALA N . 50640 1 87 . 1 . 1 38 38 SER H H 1 8.199 0.002 . 1 . . 355 . . 38 SER H . 50640 1 88 . 1 . 1 38 38 SER CA C 13 62.114 0.014 . 1 . . 357 . . 38 SER CA . 50640 1 89 . 1 . 1 38 38 SER N N 15 111.565 0.046 . 1 . . 356 . . 38 SER N . 50640 1 90 . 1 . 1 39 39 ARG H H 1 7.523 0.004 . 1 . . 358 . . 39 ARG H . 50640 1 91 . 1 . 1 39 39 ARG CA C 13 58.279 0.029 . 1 . . 360 . . 39 ARG CA . 50640 1 92 . 1 . 1 39 39 ARG N N 15 120.725 0.019 . 1 . . 359 . . 39 ARG N . 50640 1 93 . 1 . 1 40 40 GLU H H 1 8.208 0.002 . 1 . . 547 . . 40 GLU H . 50640 1 94 . 1 . 1 40 40 GLU CA C 13 57.970 0.027 . 1 . . 549 . . 40 GLU CA . 50640 1 95 . 1 . 1 40 40 GLU N N 15 121.095 0.037 . 1 . . 548 . . 40 GLU N . 50640 1 96 . 1 . 1 41 41 LEU H H 1 7.979 0.002 . 1 . . 361 . . 41 LEU H . 50640 1 97 . 1 . 1 41 41 LEU CA C 13 57.912 0.021 . 1 . . 363 . . 41 LEU CA . 50640 1 98 . 1 . 1 41 41 LEU N N 15 117.078 0.019 . 1 . . 362 . . 41 LEU N . 50640 1 99 . 1 . 1 42 42 GLU H H 1 7.549 0.001 . 1 . . 364 . . 42 GLU H . 50640 1 100 . 1 . 1 42 42 GLU CA C 13 59.519 0.024 . 1 . . 366 . . 42 GLU CA . 50640 1 101 . 1 . 1 42 42 GLU N N 15 117.599 0.029 . 1 . . 365 . . 42 GLU N . 50640 1 102 . 1 . 1 43 43 ARG H H 1 7.637 0.002 . 1 . . 367 . . 43 ARG H . 50640 1 103 . 1 . 1 43 43 ARG CA C 13 58.446 0.001 . 1 . . 369 . . 43 ARG CA . 50640 1 104 . 1 . 1 43 43 ARG N N 15 120.104 0.013 . 1 . . 368 . . 43 ARG N . 50640 1 105 . 1 . 1 44 44 PHE H H 1 7.525 0.001 . 1 . . 370 . . 44 PHE H . 50640 1 106 . 1 . 1 44 44 PHE CA C 13 57.020 0.003 . 1 . . 372 . . 44 PHE CA . 50640 1 107 . 1 . 1 44 44 PHE N N 15 117.537 0.029 . 1 . . 371 . . 44 PHE N . 50640 1 108 . 1 . 1 45 45 GLU H H 1 7.883 0.0 . 1 . . 642 . . 45 GLU H . 50640 1 109 . 1 . 1 45 45 GLU CA C 13 57.270 0.025 . 1 . . 641 . . 45 GLU CA . 50640 1 110 . 1 . 1 45 45 GLU N N 15 113.973 0.014 . 1 . . 643 . . 45 GLU N . 50640 1 111 . 1 . 1 46 46 VAL H H 1 7.780 0.002 . 1 . . 639 . . 46 VAL H . 50640 1 112 . 1 . 1 46 46 VAL CA C 13 60.490 0.021 . 1 . . 375 . . 46 VAL CA . 50640 1 113 . 1 . 1 46 46 VAL N N 15 120.033 0.005 . 1 . . 640 . . 46 VAL N . 50640 1 114 . 1 . 1 47 47 ASN H H 1 8.379 0.003 . 1 . . 373 . . 47 ASN H . 50640 1 115 . 1 . 1 47 47 ASN CA C 13 50.768 . . 1 . . 376 . . 47 ASN CA . 50640 1 116 . 1 . 1 47 47 ASN N N 15 125.795 0.023 . 1 . . 374 . . 47 ASN N . 50640 1 117 . 1 . 1 48 48 PRO CA C 13 64.013 . . 1 . . 377 . . 48 PRO CA . 50640 1 118 . 1 . 1 49 49 GLY H H 1 8.516 0.004 . 1 . . 378 . . 49 GLY H . 50640 1 119 . 1 . 1 49 49 GLY CA C 13 46.198 0.008 . 1 . . 380 . . 49 GLY CA . 50640 1 120 . 1 . 1 49 49 GLY N N 15 106.931 0.058 . 1 . . 379 . . 49 GLY N . 50640 1 121 . 1 . 1 50 50 LEU H H 1 7.790 0.001 . 1 . . 381 . . 50 LEU H . 50640 1 122 . 1 . 1 50 50 LEU CA C 13 56.979 0.005 . 1 . . 383 . . 50 LEU CA . 50640 1 123 . 1 . 1 50 50 LEU N N 15 122.312 0.016 . 1 . . 382 . . 50 LEU N . 50640 1 124 . 1 . 1 51 51 LEU H H 1 7.467 0.002 . 1 . . 550 . . 51 LEU H . 50640 1 125 . 1 . 1 51 51 LEU CA C 13 55.961 0.025 . 1 . . 387 . . 51 LEU CA . 50640 1 126 . 1 . 1 51 51 LEU N N 15 112.428 0.011 . 1 . . 551 . . 51 LEU N . 50640 1 127 . 1 . 1 52 52 GLU H H 1 7.443 0.003 . 1 . . 384 . . 52 GLU H . 50640 1 128 . 1 . 1 52 52 GLU CA C 13 58.222 0.018 . 1 . . 386 . . 52 GLU CA . 50640 1 129 . 1 . 1 52 52 GLU N N 15 114.280 0.026 . 1 . . 385 . . 52 GLU N . 50640 1 130 . 1 . 1 53 53 THR H H 1 7.205 0.002 . 1 . . 388 . . 53 THR H . 50640 1 131 . 1 . 1 53 53 THR CA C 13 57.980 0.006 . 1 . . 390 . . 53 THR CA . 50640 1 132 . 1 . 1 53 53 THR N N 15 103.480 0.019 . 1 . . 389 . . 53 THR N . 50640 1 133 . 1 . 1 54 54 SER H H 1 9.236 0.001 . 1 . . 395 . . 54 SER H . 50640 1 134 . 1 . 1 54 54 SER CA C 13 62.207 0.029 . 1 . . 394 . . 54 SER CA . 50640 1 135 . 1 . 1 54 54 SER N N 15 119.165 0.014 . 1 . . 396 . . 54 SER N . 50640 1 136 . 1 . 1 55 55 GLU H H 1 8.863 0.004 . 1 . . 391 . . 55 GLU H . 50640 1 137 . 1 . 1 55 55 GLU CA C 13 59.371 0.012 . 1 . . 393 . . 55 GLU CA . 50640 1 138 . 1 . 1 55 55 GLU N N 15 121.634 0.021 . 1 . . 392 . . 55 GLU N . 50640 1 139 . 1 . 1 56 56 GLY H H 1 8.487 0.005 . 1 . . 397 . . 56 GLY H . 50640 1 140 . 1 . 1 56 56 GLY CA C 13 47.674 0.012 . 1 . . 399 . . 56 GLY CA . 50640 1 141 . 1 . 1 56 56 GLY N N 15 111.027 0.032 . 1 . . 398 . . 56 GLY N . 50640 1 142 . 1 . 1 57 57 CYS H H 1 8.135 0.004 . 1 . . 400 . . 57 CYS H . 50640 1 143 . 1 . 1 57 57 CYS CA C 13 64.748 0.016 . 1 . . 402 . . 57 CYS CA . 50640 1 144 . 1 . 1 57 57 CYS N N 15 118.753 0.023 . 1 . . 401 . . 57 CYS N . 50640 1 145 . 1 . 1 58 58 ARG H H 1 8.491 0.004 . 1 . . 403 . . 58 ARG H . 50640 1 146 . 1 . 1 58 58 ARG CA C 13 59.624 0.001 . 1 . . 405 . . 58 ARG CA . 50640 1 147 . 1 . 1 58 58 ARG N N 15 119.835 0.018 . 1 . . 404 . . 58 ARG N . 50640 1 148 . 1 . 1 59 59 GLN H H 1 7.993 0.003 . 1 . . 648 . . 59 GLN H . 50640 1 149 . 1 . 1 59 59 GLN CA C 13 58.818 0.018 . 1 . . 645 . . 59 GLN CA . 50640 1 150 . 1 . 1 59 59 GLN N N 15 120.055 0.058 . 1 . . 649 . . 59 GLN N . 50640 1 151 . 1 . 1 60 60 ILE H H 1 8.141 0.003 . 1 . . 410 . . 60 ILE H . 50640 1 152 . 1 . 1 60 60 ILE CA C 13 65.598 0.0 . 1 . . 409 . . 60 ILE CA . 50640 1 153 . 1 . 1 60 60 ILE N N 15 120.503 0.04 . 1 . . 411 . . 60 ILE N . 50640 1 154 . 1 . 1 61 61 LEU H H 1 8.362 0.003 . 1 . . 406 . . 61 LEU H . 50640 1 155 . 1 . 1 61 61 LEU CA C 13 58.405 0.009 . 1 . . 408 . . 61 LEU CA . 50640 1 156 . 1 . 1 61 61 LEU N N 15 118.986 0.014 . 1 . . 407 . . 61 LEU N . 50640 1 157 . 1 . 1 62 62 GLY H H 1 7.868 0.002 . 1 . . 412 . . 62 GLY H . 50640 1 158 . 1 . 1 62 62 GLY CA C 13 46.704 0.023 . 1 . . 414 . . 62 GLY CA . 50640 1 159 . 1 . 1 62 62 GLY N N 15 103.696 0.017 . 1 . . 413 . . 62 GLY N . 50640 1 160 . 1 . 1 63 63 GLN H H 1 7.777 0.0 . 1 . . 415 . . 63 GLN H . 50640 1 161 . 1 . 1 63 63 GLN CA C 13 57.901 0.028 . 1 . . 417 . . 63 GLN CA . 50640 1 162 . 1 . 1 63 63 GLN N N 15 120.008 0.032 . 1 . . 416 . . 63 GLN N . 50640 1 163 . 1 . 1 64 64 LEU H H 1 8.212 0.001 . 1 . . 418 . . 64 LEU H . 50640 1 164 . 1 . 1 64 64 LEU CA C 13 55.935 0.003 . 1 . . 420 . . 64 LEU CA . 50640 1 165 . 1 . 1 64 64 LEU N N 15 117.107 0.018 . 1 . . 419 . . 64 LEU N . 50640 1 166 . 1 . 1 65 65 GLN H H 1 8.096 0.003 . 1 . . 421 . . 65 GLN H . 50640 1 167 . 1 . 1 65 65 GLN CA C 13 61.194 . . 1 . . 423 . . 65 GLN CA . 50640 1 168 . 1 . 1 65 65 GLN N N 15 118.955 0.018 . 1 . . 422 . . 65 GLN N . 50640 1 169 . 1 . 1 66 66 PRO CA C 13 65.498 . . 1 . . 427 . . 66 PRO CA . 50640 1 170 . 1 . 1 67 67 SER H H 1 7.811 0.001 . 1 . . 424 . . 67 SER H . 50640 1 171 . 1 . 1 67 67 SER CA C 13 59.325 0.009 . 1 . . 426 . . 67 SER CA . 50640 1 172 . 1 . 1 67 67 SER N N 15 111.683 0.028 . 1 . . 425 . . 67 SER N . 50640 1 173 . 1 . 1 68 68 LEU H H 1 7.622 0.003 . 1 . . 428 . . 68 LEU H . 50640 1 174 . 1 . 1 68 68 LEU CA C 13 57.691 0.041 . 1 . . 430 . . 68 LEU CA . 50640 1 175 . 1 . 1 68 68 LEU N N 15 121.134 0.012 . 1 . . 429 . . 68 LEU N . 50640 1 176 . 1 . 1 69 69 GLN H H 1 8.052 0.003 . 1 . . 431 . . 69 GLN H . 50640 1 177 . 1 . 1 69 69 GLN CA C 13 58.278 0.003 . 1 . . 433 . . 69 GLN CA . 50640 1 178 . 1 . 1 69 69 GLN N N 15 116.614 0.023 . 1 . . 432 . . 69 GLN N . 50640 1 179 . 1 . 1 70 70 THR H H 1 7.505 0.002 . 1 . . 434 . . 70 THR H . 50640 1 180 . 1 . 1 70 70 THR CA C 13 61.133 0.034 . 1 . . 436 . . 70 THR CA . 50640 1 181 . 1 . 1 70 70 THR N N 15 106.981 0.034 . 1 . . 435 . . 70 THR N . 50640 1 182 . 1 . 1 71 71 GLY H H 1 7.676 0.003 . 1 . . 437 . . 71 GLY H . 50640 1 183 . 1 . 1 71 71 GLY CA C 13 45.109 0.016 . 1 . . 439 . . 71 GLY CA . 50640 1 184 . 1 . 1 71 71 GLY N N 15 110.026 0.021 . 1 . . 438 . . 71 GLY N . 50640 1 185 . 1 . 1 72 72 SER H H 1 8.047 0.003 . 1 . . 440 . . 72 SER H . 50640 1 186 . 1 . 1 72 72 SER CA C 13 57.072 0.025 . 1 . . 442 . . 72 SER CA . 50640 1 187 . 1 . 1 72 72 SER N N 15 114.857 0.019 . 1 . . 441 . . 72 SER N . 50640 1 188 . 1 . 1 73 73 GLU H H 1 9.076 0.001 . 1 . . 443 . . 73 GLU H . 50640 1 189 . 1 . 1 73 73 GLU CA C 13 59.008 0.025 . 1 . . 445 . . 73 GLU CA . 50640 1 190 . 1 . 1 73 73 GLU N N 15 123.996 0.011 . 1 . . 444 . . 73 GLU N . 50640 1 191 . 1 . 1 74 74 GLU H H 1 8.669 0.001 . 1 . . 450 . . 74 GLU H . 50640 1 192 . 1 . 1 74 74 GLU CA C 13 60.076 0.029 . 1 . . 448 . . 74 GLU CA . 50640 1 193 . 1 . 1 74 74 GLU N N 15 120.257 0.011 . 1 . . 451 . . 74 GLU N . 50640 1 194 . 1 . 1 75 75 LEU H H 1 7.761 0.001 . 1 . . 446 . . 75 LEU H . 50640 1 195 . 1 . 1 75 75 LEU CA C 13 57.557 0.006 . 1 . . 449 . . 75 LEU CA . 50640 1 196 . 1 . 1 75 75 LEU N N 15 121.926 0.022 . 1 . . 447 . . 75 LEU N . 50640 1 197 . 1 . 1 76 76 ARG H H 1 7.845 0.002 . 1 . . 452 . . 76 ARG H . 50640 1 198 . 1 . 1 76 76 ARG CA C 13 59.538 0.0 . 1 . . 454 . . 76 ARG CA . 50640 1 199 . 1 . 1 76 76 ARG N N 15 119.569 0.002 . 1 . . 453 . . 76 ARG N . 50640 1 200 . 1 . 1 77 77 SER H H 1 8.564 0.003 . 1 . . 455 . . 77 SER H . 50640 1 201 . 1 . 1 77 77 SER CA C 13 62.240 0.101 . 1 . . 457 . . 77 SER CA . 50640 1 202 . 1 . 1 77 77 SER N N 15 114.406 0.021 . 1 . . 456 . . 77 SER N . 50640 1 203 . 1 . 1 78 78 LEU H H 1 8.435 0.004 . 1 . . 458 . . 78 LEU H . 50640 1 204 . 1 . 1 78 78 LEU CA C 13 58.856 . . 1 . . 460 . . 78 LEU CA . 50640 1 205 . 1 . 1 78 78 LEU N N 15 126.165 0.038 . 1 . . 459 . . 78 LEU N . 50640 1 206 . 1 . 1 79 79 TYR H H 1 8.673 0.0 . 1 . . 552 . . 79 TYR H . 50640 1 207 . 1 . 1 79 79 TYR CA C 13 62.477 0.005 . 1 . . 463 . . 79 TYR CA . 50640 1 208 . 1 . 1 79 79 TYR N N 15 120.266 0.0 . 1 . . 553 . . 79 TYR N . 50640 1 209 . 1 . 1 80 80 ASN H H 1 8.860 0.002 . 1 . . 461 . . 80 ASN H . 50640 1 210 . 1 . 1 80 80 ASN CA C 13 55.473 0.006 . 1 . . 464 . . 80 ASN CA . 50640 1 211 . 1 . 1 80 80 ASN N N 15 117.158 0.021 . 1 . . 462 . . 80 ASN N . 50640 1 212 . 1 . 1 81 81 THR H H 1 8.099 0.004 . 1 . . 465 . . 81 THR H . 50640 1 213 . 1 . 1 81 81 THR CA C 13 67.642 0.011 . 1 . . 467 . . 81 THR CA . 50640 1 214 . 1 . 1 81 81 THR N N 15 115.846 0.011 . 1 . . 466 . . 81 THR N . 50640 1 215 . 1 . 1 82 82 ILE H H 1 8.044 0.004 . 1 . . 468 . . 82 ILE H . 50640 1 216 . 1 . 1 82 82 ILE CA C 13 63.963 0.029 . 1 . . 470 . . 82 ILE CA . 50640 1 217 . 1 . 1 82 82 ILE N N 15 121.347 0.025 . 1 . . 469 . . 82 ILE N . 50640 1 218 . 1 . 1 83 83 ALA H H 1 8.758 0.002 . 1 . . 471 . . 83 ALA H . 50640 1 219 . 1 . 1 83 83 ALA CA C 13 55.457 0.003 . 1 . . 473 . . 83 ALA CA . 50640 1 220 . 1 . 1 83 83 ALA N N 15 125.306 0.031 . 1 . . 472 . . 83 ALA N . 50640 1 221 . 1 . 1 84 84 VAL H H 1 7.795 0.001 . 1 . . 474 . . 84 VAL H . 50640 1 222 . 1 . 1 84 84 VAL CA C 13 67.192 0.007 . 1 . . 476 . . 84 VAL CA . 50640 1 223 . 1 . 1 84 84 VAL N N 15 117.768 0.017 . 1 . . 475 . . 84 VAL N . 50640 1 224 . 1 . 1 85 85 LEU H H 1 8.136 0.001 . 1 . . 477 . . 85 LEU H . 50640 1 225 . 1 . 1 85 85 LEU CA C 13 58.040 0.002 . 1 . . 479 . . 85 LEU CA . 50640 1 226 . 1 . 1 85 85 LEU N N 15 122.180 0.008 . 1 . . 478 . . 85 LEU N . 50640 1 227 . 1 . 1 86 86 TYR H H 1 9.052 0.002 . 1 . . 480 . . 86 TYR H . 50640 1 228 . 1 . 1 86 86 TYR CA C 13 62.396 0.01 . 1 . . 482 . . 86 TYR CA . 50640 1 229 . 1 . 1 86 86 TYR N N 15 119.084 0.021 . 1 . . 481 . . 86 TYR N . 50640 1 230 . 1 . 1 87 87 CYS H H 1 7.492 0.003 . 1 . . 483 . . 87 CYS H . 50640 1 231 . 1 . 1 87 87 CYS CA C 13 65.196 0.029 . 1 . . 485 . . 87 CYS CA . 50640 1 232 . 1 . 1 87 87 CYS N N 15 116.171 0.008 . 1 . . 484 . . 87 CYS N . 50640 1 233 . 1 . 1 88 88 VAL H H 1 8.340 0.0 . 1 . . 486 . . 88 VAL H . 50640 1 234 . 1 . 1 88 88 VAL CA C 13 66.228 0.015 . 1 . . 488 . . 88 VAL CA . 50640 1 235 . 1 . 1 88 88 VAL N N 15 120.980 0.04 . 1 . . 487 . . 88 VAL N . 50640 1 236 . 1 . 1 89 89 HIS H H 1 8.790 0.001 . 1 . . 489 . . 89 HIS H . 50640 1 237 . 1 . 1 89 89 HIS CA C 13 57.436 0.035 . 1 . . 491 . . 89 HIS CA . 50640 1 238 . 1 . 1 89 89 HIS N N 15 119.959 0.027 . 1 . . 490 . . 89 HIS N . 50640 1 239 . 1 . 1 90 90 GLN H H 1 7.871 0.001 . 1 . . 492 . . 90 GLN H . 50640 1 240 . 1 . 1 90 90 GLN CA C 13 54.969 0.012 . 1 . . 494 . . 90 GLN CA . 50640 1 241 . 1 . 1 90 90 GLN N N 15 116.316 0.021 . 1 . . 493 . . 90 GLN N . 50640 1 242 . 1 . 1 91 91 ARG H H 1 7.919 0.002 . 1 . . 495 . . 91 ARG H . 50640 1 243 . 1 . 1 91 91 ARG CA C 13 56.803 0.015 . 1 . . 497 . . 91 ARG CA . 50640 1 244 . 1 . 1 91 91 ARG N N 15 115.689 0.032 . 1 . . 496 . . 91 ARG N . 50640 1 245 . 1 . 1 92 92 ILE H H 1 8.334 0.002 . 1 . . 498 . . 92 ILE H . 50640 1 246 . 1 . 1 92 92 ILE CA C 13 60.497 0.01 . 1 . . 500 . . 92 ILE CA . 50640 1 247 . 1 . 1 92 92 ILE N N 15 120.804 0.009 . 1 . . 499 . . 92 ILE N . 50640 1 248 . 1 . 1 93 93 ASP H H 1 8.598 0.002 . 1 . . 501 . . 93 ASP H . 50640 1 249 . 1 . 1 93 93 ASP CA C 13 54.637 0.002 . 1 . . 503 . . 93 ASP CA . 50640 1 250 . 1 . 1 93 93 ASP N N 15 129.383 0.022 . 1 . . 502 . . 93 ASP N . 50640 1 251 . 1 . 1 94 94 VAL H H 1 7.741 0.001 . 1 . . 504 . . 94 VAL H . 50640 1 252 . 1 . 1 94 94 VAL CA C 13 58.926 0.017 . 1 . . 506 . . 94 VAL CA . 50640 1 253 . 1 . 1 94 94 VAL N N 15 116.201 0.027 . 1 . . 505 . . 94 VAL N . 50640 1 254 . 1 . 1 95 95 LYS H H 1 9.230 0.002 . 1 . . 507 . . 95 LYS H . 50640 1 255 . 1 . 1 95 95 LYS CA C 13 56.320 0.022 . 1 . . 509 . . 95 LYS CA . 50640 1 256 . 1 . 1 95 95 LYS N N 15 119.199 0.015 . 1 . . 508 . . 95 LYS N . 50640 1 257 . 1 . 1 96 96 ASP H H 1 7.399 0.001 . 1 . . 554 . . 96 ASP H . 50640 1 258 . 1 . 1 96 96 ASP CA C 13 52.553 0.01 . 1 . . 556 . . 96 ASP CA . 50640 1 259 . 1 . 1 96 96 ASP N N 15 112.307 0.023 . 1 . . 555 . . 96 ASP N . 50640 1 260 . 1 . 1 97 97 THR H H 1 7.220 0.001 . 1 . . 510 . . 97 THR H . 50640 1 261 . 1 . 1 97 97 THR CA C 13 65.677 0.017 . 1 . . 512 . . 97 THR CA . 50640 1 262 . 1 . 1 97 97 THR N N 15 109.591 0.037 . 1 . . 511 . . 97 THR N . 50640 1 263 . 1 . 1 98 98 LYS H H 1 7.861 0.002 . 1 . . 513 . . 98 LYS H . 50640 1 264 . 1 . 1 98 98 LYS CA C 13 59.361 . . 1 . . 515 . . 98 LYS CA . 50640 1 265 . 1 . 1 98 98 LYS N N 15 121.363 0.017 . 1 . . 514 . . 98 LYS N . 50640 1 266 . 1 . 1 99 99 GLU H H 1 8.362 0.002 . 1 . . 516 . . 99 GLU H . 50640 1 267 . 1 . 1 99 99 GLU CA C 13 59.650 0.01 . 1 . . 518 . . 99 GLU CA . 50640 1 268 . 1 . 1 99 99 GLU N N 15 119.490 0.013 . 1 . . 517 . . 99 GLU N . 50640 1 269 . 1 . 1 100 100 ALA H H 1 7.369 0.001 . 1 . . 519 . . 100 ALA H . 50640 1 270 . 1 . 1 100 100 ALA CA C 13 55.033 0.013 . 1 . . 521 . . 100 ALA CA . 50640 1 271 . 1 . 1 100 100 ALA N N 15 119.229 0.021 . 1 . . 520 . . 100 ALA N . 50640 1 272 . 1 . 1 101 101 LEU H H 1 8.127 0.002 . 1 . . 522 . . 101 LEU H . 50640 1 273 . 1 . 1 101 101 LEU CA C 13 57.782 0.006 . 1 . . 524 . . 101 LEU CA . 50640 1 274 . 1 . 1 101 101 LEU N N 15 118.260 0.036 . 1 . . 523 . . 101 LEU N . 50640 1 275 . 1 . 1 102 102 ASP H H 1 8.684 0.002 . 1 . . 525 . . 102 ASP H . 50640 1 276 . 1 . 1 102 102 ASP CA C 13 57.093 0.006 . 1 . . 527 . . 102 ASP CA . 50640 1 277 . 1 . 1 102 102 ASP N N 15 120.781 0.037 . 1 . . 526 . . 102 ASP N . 50640 1 278 . 1 . 1 103 103 LYS H H 1 8.174 0.001 . 1 . . 557 . . 103 LYS H . 50640 1 279 . 1 . 1 103 103 LYS CA C 13 57.843 0.016 . 1 . . 644 . . 103 LYS CA . 50640 1 280 . 1 . 1 103 103 LYS N N 15 120.809 0.022 . 1 . . 558 . . 103 LYS N . 50640 1 281 . 1 . 1 104 104 ILE H H 1 8.148 0.001 . 1 . . 646 . . 104 ILE H . 50640 1 282 . 1 . 1 104 104 ILE CA C 13 64.416 0.016 . 1 . . 559 . . 104 ILE CA . 50640 1 283 . 1 . 1 104 104 ILE N N 15 120.330 0.035 . 1 . . 647 . . 104 ILE N . 50640 1 284 . 1 . 1 105 105 GLU H H 1 7.997 0.002 . 1 . . 528 . . 105 GLU H . 50640 1 285 . 1 . 1 105 105 GLU CA C 13 59.194 0.001 . 1 . . 530 . . 105 GLU CA . 50640 1 286 . 1 . 1 105 105 GLU N N 15 121.726 0.013 . 1 . . 529 . . 105 GLU N . 50640 1 287 . 1 . 1 106 106 GLU H H 1 8.006 0.003 . 1 . . 560 . . 106 GLU H . 50640 1 288 . 1 . 1 106 106 GLU CA C 13 59.024 . . 1 . . 564 . . 106 GLU CA . 50640 1 289 . 1 . 1 106 106 GLU N N 15 119.496 0.046 . 1 . . 561 . . 106 GLU N . 50640 1 290 . 1 . 1 107 107 GLU H H 1 7.989 0.002 . 1 . . 562 . . 107 GLU H . 50640 1 291 . 1 . 1 107 107 GLU CA C 13 59.013 . . 1 . . 565 . . 107 GLU CA . 50640 1 292 . 1 . 1 107 107 GLU N N 15 119.277 0.05 . 1 . . 563 . . 107 GLU N . 50640 1 293 . 1 . 1 108 108 GLN H H 1 8.250 0.0 . 1 . . 566 . . 108 GLN H . 50640 1 294 . 1 . 1 108 108 GLN N N 15 118.689 0.001 . 1 . . 567 . . 108 GLN N . 50640 1 295 . 1 . 1 109 109 ASN CA C 13 54.696 0.005 . 1 . . 574 . . 109 ASN CA . 50640 1 296 . 1 . 1 110 110 LYS H H 1 8.014 0.002 . 1 . . 572 . . 110 LYS H . 50640 1 297 . 1 . 1 110 110 LYS CA C 13 58.246 0.038 . 1 . . 571 . . 110 LYS CA . 50640 1 298 . 1 . 1 110 110 LYS N N 15 120.503 0.014 . 1 . . 573 . . 110 LYS N . 50640 1 299 . 1 . 1 111 111 SER H H 1 7.997 0.002 . 1 . . 569 . . 111 SER H . 50640 1 300 . 1 . 1 111 111 SER CA C 13 59.559 0.013 . 1 . . 568 . . 111 SER CA . 50640 1 301 . 1 . 1 111 111 SER N N 15 114.711 0.012 . 1 . . 570 . . 111 SER N . 50640 1 302 . 1 . 1 112 112 LYS H H 1 7.929 0.002 . 1 . . 575 . . 112 LYS H . 50640 1 303 . 1 . 1 112 112 LYS CA C 13 57.132 0.002 . 1 . . 577 . . 112 LYS CA . 50640 1 304 . 1 . 1 112 112 LYS N N 15 122.416 0.018 . 1 . . 576 . . 112 LYS N . 50640 1 305 . 1 . 1 113 113 LYS H H 1 7.996 0.002 . 1 . . 578 . . 113 LYS H . 50640 1 306 . 1 . 1 113 113 LYS CA C 13 56.845 0.027 . 1 . . 580 . . 113 LYS CA . 50640 1 307 . 1 . 1 113 113 LYS N N 15 121.023 0.011 . 1 . . 579 . . 113 LYS N . 50640 1 308 . 1 . 1 114 114 LYS H H 1 8.107 0.001 . 1 . . 581 . . 114 LYS H . 50640 1 309 . 1 . 1 114 114 LYS CA C 13 56.740 0.013 . 1 . . 586 . . 114 LYS CA . 50640 1 310 . 1 . 1 114 114 LYS N N 15 121.802 0.015 . 1 . . 582 . . 114 LYS N . 50640 1 311 . 1 . 1 115 115 ALA H H 1 8.157 0.001 . 1 . . 583 . . 115 ALA H . 50640 1 312 . 1 . 1 115 115 ALA CA C 13 52.733 0.017 . 1 . . 585 . . 115 ALA CA . 50640 1 313 . 1 . 1 115 115 ALA N N 15 124.380 0.02 . 1 . . 584 . . 115 ALA N . 50640 1 314 . 1 . 1 116 116 GLN H H 1 8.209 0.001 . 1 . . 587 . . 116 GLN H . 50640 1 315 . 1 . 1 116 116 GLN CA C 13 56.069 0.003 . 1 . . 589 . . 116 GLN CA . 50640 1 316 . 1 . 1 116 116 GLN N N 15 119.238 0.021 . 1 . . 588 . . 116 GLN N . 50640 1 317 . 1 . 1 117 117 GLN H H 1 8.251 0.002 . 1 . . 590 . . 117 GLN H . 50640 1 318 . 1 . 1 117 117 GLN CA C 13 55.920 0.025 . 1 . . 592 . . 117 GLN CA . 50640 1 319 . 1 . 1 117 117 GLN N N 15 121.280 0.006 . 1 . . 591 . . 117 GLN N . 50640 1 320 . 1 . 1 118 118 ALA H H 1 8.255 0.002 . 1 . . 593 . . 118 ALA H . 50640 1 321 . 1 . 1 118 118 ALA CA C 13 52.410 0.014 . 1 . . 595 . . 118 ALA CA . 50640 1 322 . 1 . 1 118 118 ALA N N 15 125.120 0.047 . 1 . . 594 . . 118 ALA N . 50640 1 323 . 1 . 1 119 119 ALA H H 1 8.148 0.001 . 1 . . 596 . . 119 ALA H . 50640 1 324 . 1 . 1 119 119 ALA CA C 13 52.270 0.009 . 1 . . 600 . . 119 ALA CA . 50640 1 325 . 1 . 1 119 119 ALA N N 15 123.182 0.042 . 1 . . 597 . . 119 ALA N . 50640 1 326 . 1 . 1 120 120 ALA H H 1 8.147 0.002 . 1 . . 598 . . 120 ALA H . 50640 1 327 . 1 . 1 120 120 ALA CA C 13 52.326 0.014 . 1 . . 603 . . 120 ALA CA . 50640 1 328 . 1 . 1 120 120 ALA N N 15 122.787 0.023 . 1 . . 599 . . 120 ALA N . 50640 1 329 . 1 . 1 121 121 ASP H H 1 8.238 0.002 . 1 . . 601 . . 121 ASP H . 50640 1 330 . 1 . 1 121 121 ASP CA C 13 54.059 0.009 . 1 . . 604 . . 121 ASP CA . 50640 1 331 . 1 . 1 121 121 ASP N N 15 119.511 0.017 . 1 . . 602 . . 121 ASP N . 50640 1 332 . 1 . 1 122 122 THR H H 1 8.062 0.002 . 1 . . 605 . . 122 THR H . 50640 1 333 . 1 . 1 122 122 THR CA C 13 61.847 0.013 . 1 . . 607 . . 122 THR CA . 50640 1 334 . 1 . 1 122 122 THR N N 15 113.699 0.017 . 1 . . 606 . . 122 THR N . 50640 1 335 . 1 . 1 123 123 GLY H H 1 8.410 0.002 . 1 . . 608 . . 123 GLY H . 50640 1 336 . 1 . 1 123 123 GLY CA C 13 45.307 0.001 . 1 . . 610 . . 123 GLY CA . 50640 1 337 . 1 . 1 123 123 GLY N N 15 110.738 0.013 . 1 . . 609 . . 123 GLY N . 50640 1 338 . 1 . 1 124 124 ASN H H 1 8.247 0.003 . 1 . . 611 . . 124 ASN H . 50640 1 339 . 1 . 1 124 124 ASN CA C 13 53.035 0.016 . 1 . . 613 . . 124 ASN CA . 50640 1 340 . 1 . 1 124 124 ASN N N 15 118.702 0.12 . 1 . . 612 . . 124 ASN N . 50640 1 341 . 1 . 1 125 125 ASN H H 1 8.432 0.002 . 1 . . 614 . . 125 ASN H . 50640 1 342 . 1 . 1 125 125 ASN CA C 13 53.229 0.006 . 1 . . 618 . . 125 ASN CA . 50640 1 343 . 1 . 1 125 125 ASN N N 15 119.346 0.025 . 1 . . 615 . . 125 ASN N . 50640 1 344 . 1 . 1 126 126 SER H H 1 8.250 0.002 . 1 . . 616 . . 126 SER H . 50640 1 345 . 1 . 1 126 126 SER CA C 13 58.652 0.033 . 1 . . 619 . . 126 SER CA . 50640 1 346 . 1 . 1 126 126 SER N N 15 115.961 0.012 . 1 . . 617 . . 126 SER N . 50640 1 347 . 1 . 1 127 127 GLN H H 1 8.341 0.002 . 1 . . 620 . . 127 GLN H . 50640 1 348 . 1 . 1 127 127 GLN CA C 13 55.917 0.011 . 1 . . 622 . . 127 GLN CA . 50640 1 349 . 1 . 1 127 127 GLN N N 15 121.822 0.029 . 1 . . 621 . . 127 GLN N . 50640 1 350 . 1 . 1 128 128 VAL H H 1 7.980 0.002 . 1 . . 623 . . 128 VAL H . 50640 1 351 . 1 . 1 128 128 VAL CA C 13 62.386 0.015 . 1 . . 625 . . 128 VAL CA . 50640 1 352 . 1 . 1 128 128 VAL N N 15 119.995 0.018 . 1 . . 624 . . 128 VAL N . 50640 1 353 . 1 . 1 129 129 SER H H 1 8.231 0.001 . 1 . . 626 . . 129 SER H . 50640 1 354 . 1 . 1 129 129 SER CA C 13 58.295 . . 1 . . 628 . . 129 SER CA . 50640 1 355 . 1 . 1 129 129 SER N N 15 118.558 0.005 . 1 . . 627 . . 129 SER N . 50640 1 356 . 1 . 1 131 131 ASN CA C 13 52.953 0.013 . 1 . . 632 . . 131 ASN CA . 50640 1 357 . 1 . 1 132 132 TYR H H 1 7.942 0.002 . 1 . . 629 . . 132 TYR H . 50640 1 358 . 1 . 1 132 132 TYR CA C 13 57.906 . . 1 . . 631 . . 132 TYR CA . 50640 1 359 . 1 . 1 132 132 TYR N N 15 120.507 0.022 . 1 . . 630 . . 132 TYR N . 50640 1 stop_ save_