data_30687 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30687 _Entry.Title ; Solution structure of KTI55-Kringle 2 complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-14 _Entry.Accession_date 2019-11-14 _Entry.Last_release_date 2020-01-24 _Entry.Original_release_date 2020-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30687 stop_ 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 C. Qiu C. . . . 30687 2 Y. Yuan Y. . . . 30687 3 F. Castellino F. J. . . 30687 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 30687 'Plasminogen binding peptide' . 30687 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30687 spectral_peak_list 2 30687 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 30687 '15N chemical shifts' 54 30687 '1H chemical shifts' 305 30687 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 . . 2020-12-04 . original BMRB . 30687 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6UZ5 . 30687 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30687 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural evolution of the A-domain in plasminogen-binding Group A streptococcal M-protein reflects improved adaptability of the pathogen to the host ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 C. Qiu C. . . . 30687 1 2 Y. Yuan Y. . . . 30687 1 3 V. Ploplis V. A. . . 30687 1 4 F. Castellino F. J. . . 30687 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30687 _Assembly.ID 1 _Assembly.Name 'M protein' _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 no . . . . . . 30687 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30687 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 85 85 SG . . . . . . . . . . . . 30687 1 2 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 68 68 SG . . . . . . . . . . . . 30687 1 3 disulfide single . 1 . 1 CYS 57 57 SG . 1 . 1 CYS 80 80 SG . . . . . . . . . . . . 30687 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30687 _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 ; YVEFSEECMHGSGENYDGKI SKTMSGLECQAWDSQSPHAH GYIPSKFPNKNLKKNYCRNP DRDLRPWCFTTDPNKRWEYC DIPRCAA ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'C11G, E63D, L79Y' _Entity.EC_number 3.4.21.7 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10166.340 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The terminal residues, YVEFSEE and AA, are not derived from kringle 2 domain of human plasminogen.' _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 . TYR . 30687 1 2 . VAL . 30687 1 3 . GLU . 30687 1 4 . PHE . 30687 1 5 . SER . 30687 1 6 . GLU . 30687 1 7 . GLU . 30687 1 8 . CYS . 30687 1 9 . MET . 30687 1 10 . HIS . 30687 1 11 . GLY . 30687 1 12 . SER . 30687 1 13 . GLY . 30687 1 14 . GLU . 30687 1 15 . ASN . 30687 1 16 . TYR . 30687 1 17 . ASP . 30687 1 18 . GLY . 30687 1 19 . LYS . 30687 1 20 . ILE . 30687 1 21 . SER . 30687 1 22 . LYS . 30687 1 23 . THR . 30687 1 24 . MET . 30687 1 25 . SER . 30687 1 26 . GLY . 30687 1 27 . LEU . 30687 1 28 . GLU . 30687 1 29 . CYS . 30687 1 30 . GLN . 30687 1 31 . ALA . 30687 1 32 . TRP . 30687 1 33 . ASP . 30687 1 34 . SER . 30687 1 35 . GLN . 30687 1 36 . SER . 30687 1 37 . PRO . 30687 1 38 . HIS . 30687 1 39 . ALA . 30687 1 40 . HIS . 30687 1 41 . GLY . 30687 1 42 . TYR . 30687 1 43 . ILE . 30687 1 44 . PRO . 30687 1 45 . SER . 30687 1 46 . LYS . 30687 1 47 . PHE . 30687 1 48 . PRO . 30687 1 49 . ASN . 30687 1 50 . LYS . 30687 1 51 . ASN . 30687 1 52 . LEU . 30687 1 53 . LYS . 30687 1 54 . LYS . 30687 1 55 . ASN . 30687 1 56 . TYR . 30687 1 57 . CYS . 30687 1 58 . ARG . 30687 1 59 . ASN . 30687 1 60 . PRO . 30687 1 61 . ASP . 30687 1 62 . ARG . 30687 1 63 . ASP . 30687 1 64 . LEU . 30687 1 65 . ARG . 30687 1 66 . PRO . 30687 1 67 . TRP . 30687 1 68 . CYS . 30687 1 69 . PHE . 30687 1 70 . THR . 30687 1 71 . THR . 30687 1 72 . ASP . 30687 1 73 . PRO . 30687 1 74 . ASN . 30687 1 75 . LYS . 30687 1 76 . ARG . 30687 1 77 . TRP . 30687 1 78 . GLU . 30687 1 79 . TYR . 30687 1 80 . CYS . 30687 1 81 . ASP . 30687 1 82 . ILE . 30687 1 83 . PRO . 30687 1 84 . ARG . 30687 1 85 . CYS . 30687 1 86 . ALA . 30687 1 87 . ALA . 30687 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 . TYR 1 1 30687 1 . VAL 2 2 30687 1 . GLU 3 3 30687 1 . PHE 4 4 30687 1 . SER 5 5 30687 1 . GLU 6 6 30687 1 . GLU 7 7 30687 1 . CYS 8 8 30687 1 . MET 9 9 30687 1 . HIS 10 10 30687 1 . GLY 11 11 30687 1 . SER 12 12 30687 1 . GLY 13 13 30687 1 . GLU 14 14 30687 1 . ASN 15 15 30687 1 . TYR 16 16 30687 1 . ASP 17 17 30687 1 . GLY 18 18 30687 1 . LYS 19 19 30687 1 . ILE 20 20 30687 1 . SER 21 21 30687 1 . LYS 22 22 30687 1 . THR 23 23 30687 1 . MET 24 24 30687 1 . SER 25 25 30687 1 . GLY 26 26 30687 1 . LEU 27 27 30687 1 . GLU 28 28 30687 1 . CYS 29 29 30687 1 . GLN 30 30 30687 1 . ALA 31 31 30687 1 . TRP 32 32 30687 1 . ASP 33 33 30687 1 . SER 34 34 30687 1 . GLN 35 35 30687 1 . SER 36 36 30687 1 . PRO 37 37 30687 1 . HIS 38 38 30687 1 . ALA 39 39 30687 1 . HIS 40 40 30687 1 . GLY 41 41 30687 1 . TYR 42 42 30687 1 . ILE 43 43 30687 1 . PRO 44 44 30687 1 . SER 45 45 30687 1 . LYS 46 46 30687 1 . PHE 47 47 30687 1 . PRO 48 48 30687 1 . ASN 49 49 30687 1 . LYS 50 50 30687 1 . ASN 51 51 30687 1 . LEU 52 52 30687 1 . LYS 53 53 30687 1 . LYS 54 54 30687 1 . ASN 55 55 30687 1 . TYR 56 56 30687 1 . CYS 57 57 30687 1 . ARG 58 58 30687 1 . ASN 59 59 30687 1 . PRO 60 60 30687 1 . ASP 61 61 30687 1 . ARG 62 62 30687 1 . ASP 63 63 30687 1 . LEU 64 64 30687 1 . ARG 65 65 30687 1 . PRO 66 66 30687 1 . TRP 67 67 30687 1 . CYS 68 68 30687 1 . PHE 69 69 30687 1 . THR 70 70 30687 1 . THR 71 71 30687 1 . ASP 72 72 30687 1 . PRO 73 73 30687 1 . ASN 74 74 30687 1 . LYS 75 75 30687 1 . ARG 76 76 30687 1 . TRP 77 77 30687 1 . GLU 78 78 30687 1 . TYR 79 79 30687 1 . CYS 80 80 30687 1 . ASP 81 81 30687 1 . ILE 82 82 30687 1 . PRO 83 83 30687 1 . ARG 84 84 30687 1 . CYS 85 85 30687 1 . ALA 86 86 30687 1 . ALA 87 87 30687 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30687 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSKTIQEKEQELKNLKDNVE LERLKNERHDHDEEAERKAL EDKLADKQEHLDGALRY ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6799.461 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID KTI55 na 30687 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -2 GLY . 30687 2 2 -1 SER . 30687 2 3 85 LYS . 30687 2 4 86 THR . 30687 2 5 87 ILE . 30687 2 6 88 GLN . 30687 2 7 89 GLU . 30687 2 8 90 LYS . 30687 2 9 91 GLU . 30687 2 10 92 GLN . 30687 2 11 93 GLU . 30687 2 12 94 LEU . 30687 2 13 95 LYS . 30687 2 14 96 ASN . 30687 2 15 97 LEU . 30687 2 16 98 LYS . 30687 2 17 99 ASP . 30687 2 18 100 ASN . 30687 2 19 101 VAL . 30687 2 20 102 GLU . 30687 2 21 103 LEU . 30687 2 22 104 GLU . 30687 2 23 105 ARG . 30687 2 24 106 LEU . 30687 2 25 107 LYS . 30687 2 26 108 ASN . 30687 2 27 109 GLU . 30687 2 28 110 ARG . 30687 2 29 111 HIS . 30687 2 30 112 ASP . 30687 2 31 113 HIS . 30687 2 32 114 ASP . 30687 2 33 115 GLU . 30687 2 34 116 GLU . 30687 2 35 117 ALA . 30687 2 36 118 GLU . 30687 2 37 119 ARG . 30687 2 38 120 LYS . 30687 2 39 121 ALA . 30687 2 40 122 LEU . 30687 2 41 123 GLU . 30687 2 42 124 ASP . 30687 2 43 125 LYS . 30687 2 44 126 LEU . 30687 2 45 127 ALA . 30687 2 46 128 ASP . 30687 2 47 129 LYS . 30687 2 48 130 GLN . 30687 2 49 131 GLU . 30687 2 50 132 HIS . 30687 2 51 133 LEU . 30687 2 52 134 ASP . 30687 2 53 135 GLY . 30687 2 54 136 ALA . 30687 2 55 137 LEU . 30687 2 56 138 ARG . 30687 2 57 139 TYR . 30687 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30687 2 . SER 2 2 30687 2 . LYS 3 3 30687 2 . THR 4 4 30687 2 . ILE 5 5 30687 2 . GLN 6 6 30687 2 . GLU 7 7 30687 2 . LYS 8 8 30687 2 . GLU 9 9 30687 2 . GLN 10 10 30687 2 . GLU 11 11 30687 2 . LEU 12 12 30687 2 . LYS 13 13 30687 2 . ASN 14 14 30687 2 . LEU 15 15 30687 2 . LYS 16 16 30687 2 . ASP 17 17 30687 2 . ASN 18 18 30687 2 . VAL 19 19 30687 2 . GLU 20 20 30687 2 . LEU 21 21 30687 2 . GLU 22 22 30687 2 . ARG 23 23 30687 2 . LEU 24 24 30687 2 . LYS 25 25 30687 2 . ASN 26 26 30687 2 . GLU 27 27 30687 2 . ARG 28 28 30687 2 . HIS 29 29 30687 2 . ASP 30 30 30687 2 . HIS 31 31 30687 2 . ASP 32 32 30687 2 . GLU 33 33 30687 2 . GLU 34 34 30687 2 . ALA 35 35 30687 2 . GLU 36 36 30687 2 . ARG 37 37 30687 2 . LYS 38 38 30687 2 . ALA 39 39 30687 2 . LEU 40 40 30687 2 . GLU 41 41 30687 2 . ASP 42 42 30687 2 . LYS 43 43 30687 2 . LEU 44 44 30687 2 . ALA 45 45 30687 2 . ASP 46 46 30687 2 . LYS 47 47 30687 2 . GLN 48 48 30687 2 . GLU 49 49 30687 2 . HIS 50 50 30687 2 . LEU 51 51 30687 2 . ASP 52 52 30687 2 . GLY 53 53 30687 2 . ALA 54 54 30687 2 . LEU 55 55 30687 2 . ARG 56 56 30687 2 . TYR 57 57 30687 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30687 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . PLG . 30687 1 2 2 $entity_2 . 1314 organism . 'Streptococcus pyogenes' 'Streptococcus pyogenes' . . Bacteria . Streptococcus pyogenes SS1448 . . . . . . . . . . emm . 30687 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 30687 _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' 'Komagataella pastoris' . . 4922 Komagataella pastoris . . . . . . . . . . 30687 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . plasmid . . pET15b . . . 30687 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30687 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM [U-99% 13C; U-99% 15N] KTI55, 1.2 mM Kringle 2, 20 mM [U-2H] Bis-Tris-d19, 2 ug/mL DSS, 2 ug/mL sodium azide, 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 KTI55 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.0 . . mM 0.1 . . . 30687 1 2 'Kringle 2' 'natural abundance' . . 2 $entity_2 . . 1.2 . . mM 0.1 . . . 30687 1 3 Bis-Tris-d19 [U-2H] . . . . . . 20 . . mM . . . . 30687 1 4 DSS 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30687 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30687 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30687 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM [U-99% 13C; U-99% 15N] Kringle 2, 1.2 mM KTI55, 20 mM [U-2H] Bis-Tris-d19, 2 ug/mL DSS, 2 ug/mL sodium azide, 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 KTI55 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM 0.1 . . . 30687 2 2 'Kringle 2' '[U-99% 13C; U-99% 15N]' . . 2 $entity_2 . . 1.0 . . mM 0.1 . . . 30687 2 3 Bis-Tris-d19 [U-2H] . . . . . . 20 . . mM . . . . 30687 2 4 DSS 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30687 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30687 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 30687 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 20 . mM 30687 1 pH 6.7 . pH 30687 1 pressure 1 . atm 30687 1 temperature 298 . K 30687 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30687 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30687 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30687 1 . processing 30687 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30687 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30687 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30687 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30687 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30687 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30687 3 . 'structure calculation' 30687 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30687 _Software.ID 4 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 30687 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30687 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 30687 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30687 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 AVANCE . 800 . . . 30687 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 30687 _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 TROSY-[1H-15N] HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 2 '3D TROSY-HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 3 '3D TROSY-HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 4 '3D TROSY-HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 5 '3D TROSY-C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 6 '3D TROSY-HBHA(CBCA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 7 '3D TROSY-H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 8 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 9 '3D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 10 '2D IPAP' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 12 '3D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 1 13 '2D IPAP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30687 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 30687 _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 carbons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 30687 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30687 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect 0.101329118 . . . . . 30687 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 30687 _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 TROSY-[1H-15N] HSQC' . . . 30687 1 2 '3D TROSY-HNCO' . . . 30687 1 3 '3D TROSY-HN(CA)CO' . . . 30687 1 4 '3D TROSY-HNCACB' . . . 30687 1 5 '3D TROSY-C(CO)NH' . . . 30687 1 6 '3D TROSY-HBHA(CBCA)NH' . . . 30687 1 7 '3D TROSY-H(CCO)NH' . . . 30687 1 8 '2D NOESY' . . . 30687 1 9 '3D NOESY' . . . 30687 1 10 '2D IPAP' . . . 30687 1 11 '2D 1H-15N HSQC' . . . 30687 1 12 '3D NOESY' . . . 30687 1 13 '2D IPAP' . . . 30687 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 'TROSY offset' 'amide nitrogens' 15 0.48 0.02 30687 1 'TROSY offset' 'amide protons' 1 -0.056 0.006 30687 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 . 2 . 2 2 2 SER HA H 1 4.264 0.02 1.000 1 . . . . B -1 SER HA . 30687 1 2 . 2 . 2 2 2 SER HB2 H 1 3.783 0.02 0.773 2 . . . . B -1 SER HB2 . 30687 1 3 . 2 . 2 2 2 SER HB3 H 1 3.773 0.02 0.816 2 . . . . B -1 SER HB3 . 30687 1 4 . 2 . 2 2 2 SER C C 13 174.600 0.20 1.000 1 . . . . B -1 SER C . 30687 1 5 . 2 . 2 2 2 SER CA C 13 62.200 0.20 1.000 1 . . . . B -1 SER CA . 30687 1 6 . 2 . 2 2 2 SER CB C 13 63.920 0.20 0.860 1 . . . . B -1 SER CB . 30687 1 7 . 2 . 2 3 3 LYS H H 1 8.506 0.02 1.000 1 . . . . B 85 LYS H . 30687 1 8 . 2 . 2 3 3 LYS HA H 1 4.400 0.02 1.000 1 . . . . B 85 LYS HA . 30687 1 9 . 2 . 2 3 3 LYS HB2 H 1 1.736 0.02 0.460 2 . . . . B 85 LYS HB2 . 30687 1 10 . 2 . 2 3 3 LYS HB3 H 1 1.732 0.02 0.481 2 . . . . B 85 LYS HB3 . 30687 1 11 . 2 . 2 3 3 LYS HG2 H 1 1.401 0.02 0.401 2 . . . . B 85 LYS HG2 . 30687 1 12 . 2 . 2 3 3 LYS HG3 H 1 1.401 0.02 0.534 2 . . . . B 85 LYS HG3 . 30687 1 13 . 2 . 2 3 3 LYS C C 13 177.200 0.20 1.000 1 . . . . B 85 LYS C . 30687 1 14 . 2 . 2 3 3 LYS CA C 13 56.640 0.20 1.000 1 . . . . B 85 LYS CA . 30687 1 15 . 2 . 2 3 3 LYS CB C 13 33.690 0.20 1.000 1 . . . . B 85 LYS CB . 30687 1 16 . 2 . 2 3 3 LYS CG C 13 25.010 0.20 1.000 1 . . . . B 85 LYS CG . 30687 1 17 . 2 . 2 3 3 LYS CD C 13 29.190 0.20 1.000 1 . . . . B 85 LYS CD . 30687 1 18 . 2 . 2 3 3 LYS N N 15 124.200 0.20 1.000 1 . . . . B 85 LYS N . 30687 1 19 . 2 . 2 4 4 THR H H 1 8.410 0.02 1.000 1 . . . . B 86 THR H . 30687 1 20 . 2 . 2 4 4 THR HA H 1 4.302 0.02 0.645 1 . . . . B 86 THR HA . 30687 1 21 . 2 . 2 4 4 THR HG21 H 1 1.162 0.02 1.000 1 . . . . B 86 THR HG21 . 30687 1 22 . 2 . 2 4 4 THR HG22 H 1 1.162 0.02 1.000 1 . . . . B 86 THR HG22 . 30687 1 23 . 2 . 2 4 4 THR HG23 H 1 1.162 0.02 1.000 1 . . . . B 86 THR HG23 . 30687 1 24 . 2 . 2 4 4 THR C C 13 175.400 0.20 1.000 1 . . . . B 86 THR C . 30687 1 25 . 2 . 2 4 4 THR CA C 13 61.700 0.20 0.540 1 . . . . B 86 THR CA . 30687 1 26 . 2 . 2 4 4 THR CB C 13 70.610 0.20 1.000 1 . . . . B 86 THR CB . 30687 1 27 . 2 . 2 4 4 THR CG2 C 13 22.040 0.20 1.000 1 . . . . B 86 THR CG2 . 30687 1 28 . 2 . 2 4 4 THR N N 15 115.700 0.20 1.000 1 . . . . B 86 THR N . 30687 1 29 . 2 . 2 5 5 ILE H H 1 8.402 0.02 1.000 1 . . . . B 87 ILE H . 30687 1 30 . 2 . 2 5 5 ILE HA H 1 4.044 0.02 1.000 1 . . . . B 87 ILE HA . 30687 1 31 . 2 . 2 5 5 ILE HB H 1 1.775 0.02 0.696 1 . . . . B 87 ILE HB . 30687 1 32 . 2 . 2 5 5 ILE HG12 H 1 1.423 0.02 0.593 2 . . . . B 87 ILE HG12 . 30687 1 33 . 2 . 2 5 5 ILE HG13 H 1 1.100 0.02 0.406 2 . . . . B 87 ILE HG13 . 30687 1 34 . 2 . 2 5 5 ILE HG21 H 1 0.823 0.02 0.543 1 . . . . B 87 ILE HG21 . 30687 1 35 . 2 . 2 5 5 ILE HG22 H 1 0.823 0.02 0.543 1 . . . . B 87 ILE HG22 . 30687 1 36 . 2 . 2 5 5 ILE HG23 H 1 0.823 0.02 0.543 1 . . . . B 87 ILE HG23 . 30687 1 37 . 2 . 2 5 5 ILE C C 13 177.400 0.20 1.000 1 . . . . B 87 ILE C . 30687 1 38 . 2 . 2 5 5 ILE CA C 13 61.490 0.20 1.000 1 . . . . B 87 ILE CA . 30687 1 39 . 2 . 2 5 5 ILE CB C 13 38.680 0.20 1.000 1 . . . . B 87 ILE CB . 30687 1 40 . 2 . 2 5 5 ILE CG1 C 13 27.520 0.20 1.000 1 . . . . B 87 ILE CG1 . 30687 1 41 . 2 . 2 5 5 ILE CG2 C 13 17.560 0.20 1.000 1 . . . . B 87 ILE CG2 . 30687 1 42 . 2 . 2 5 5 ILE N N 15 122.600 0.20 1.000 1 . . . . B 87 ILE N . 30687 1 43 . 2 . 2 6 6 GLN H H 1 8.359 0.02 1.000 1 . . . . B 88 GLN H . 30687 1 44 . 2 . 2 6 6 GLN HA H 1 4.234 0.02 1.000 1 . . . . B 88 GLN HA . 30687 1 45 . 2 . 2 6 6 GLN HB2 H 1 1.948 0.02 0.509 2 . . . . B 88 GLN HB2 . 30687 1 46 . 2 . 2 6 6 GLN HB3 H 1 1.936 0.02 0.468 2 . . . . B 88 GLN HB3 . 30687 1 47 . 2 . 2 6 6 GLN HG2 H 1 2.261 0.02 0.469 2 . . . . B 88 GLN HG2 . 30687 1 48 . 2 . 2 6 6 GLN HG3 H 1 2.261 0.02 0.481 2 . . . . B 88 GLN HG3 . 30687 1 49 . 2 . 2 6 6 GLN C C 13 176.400 0.20 0.999 1 . . . . B 88 GLN C . 30687 1 50 . 2 . 2 6 6 GLN CA C 13 56.440 0.20 1.000 1 . . . . B 88 GLN CA . 30687 1 51 . 2 . 2 6 6 GLN CB C 13 29.440 0.20 1.000 1 . . . . B 88 GLN CB . 30687 1 52 . 2 . 2 6 6 GLN CG C 13 33.900 0.20 1.000 1 . . . . B 88 GLN CG . 30687 1 53 . 2 . 2 6 6 GLN N N 15 124.400 0.20 1.000 1 . . . . B 88 GLN N . 30687 1 54 . 2 . 2 7 7 GLU H H 1 8.217 0.02 0.999 1 . . . . B 89 GLU H . 30687 1 55 . 2 . 2 7 7 GLU HA H 1 4.146 0.02 0.676 1 . . . . B 89 GLU HA . 30687 1 56 . 2 . 2 7 7 GLU HB2 H 1 1.976 0.02 0.432 2 . . . . B 89 GLU HB2 . 30687 1 57 . 2 . 2 7 7 GLU HB3 H 1 1.856 0.02 0.315 2 . . . . B 89 GLU HB3 . 30687 1 58 . 2 . 2 7 7 GLU HG2 H 1 2.235 0.02 0.385 2 . . . . B 89 GLU HG2 . 30687 1 59 . 2 . 2 7 7 GLU HG3 H 1 2.235 0.02 0.323 2 . . . . B 89 GLU HG3 . 30687 1 60 . 2 . 2 7 7 GLU C C 13 176.900 0.20 0.552 1 . . . . B 89 GLU C . 30687 1 61 . 2 . 2 7 7 GLU CA C 13 57.180 0.20 1.000 1 . . . . B 89 GLU CA . 30687 1 62 . 2 . 2 7 7 GLU CB C 13 30.000 0.20 0.857 1 . . . . B 89 GLU CB . 30687 1 63 . 2 . 2 7 7 GLU CG C 13 36.300 0.20 0.861 1 . . . . B 89 GLU CG . 30687 1 64 . 2 . 2 7 7 GLU N N 15 122.000 0.20 0.999 1 . . . . B 89 GLU N . 30687 1 65 . 2 . 2 8 8 LYS H H 1 8.054 0.02 0.552 1 . . . . B 90 LYS H . 30687 1 66 . 2 . 2 8 8 LYS HA H 1 4.200 0.02 0.615 1 . . . . B 90 LYS HA . 30687 1 67 . 2 . 2 8 8 LYS HB2 H 1 1.782 0.02 0.395 2 . . . . B 90 LYS HB2 . 30687 1 68 . 2 . 2 8 8 LYS HB3 H 1 1.687 0.02 0.408 2 . . . . B 90 LYS HB3 . 30687 1 69 . 2 . 2 8 8 LYS C C 13 176.500 0.20 0.404 1 . . . . B 90 LYS C . 30687 1 70 . 2 . 2 8 8 LYS CA C 13 56.790 0.20 0.498 1 . . . . B 90 LYS CA . 30687 1 71 . 2 . 2 8 8 LYS CB C 13 33.030 0.20 0.499 1 . . . . B 90 LYS CB . 30687 1 72 . 2 . 2 8 8 LYS CD C 13 29.510 0.20 0.755 1 . . . . B 90 LYS CD . 30687 1 73 . 2 . 2 8 8 LYS N N 15 122.000 0.20 0.552 1 . . . . B 90 LYS N . 30687 1 74 . 2 . 2 9 9 GLU H H 1 8.289 0.02 0.404 1 . . . . B 91 GLU H . 30687 1 75 . 2 . 2 9 9 GLU HA H 1 4.180 0.02 0.493 1 . . . . B 91 GLU HA . 30687 1 76 . 2 . 2 9 9 GLU C C 13 177.100 0.20 0.373 1 . . . . B 91 GLU C . 30687 1 77 . 2 . 2 9 9 GLU CA C 13 56.640 0.20 0.864 1 . . . . B 91 GLU CA . 30687 1 78 . 2 . 2 9 9 GLU CB C 13 30.260 0.20 0.401 1 . . . . B 91 GLU CB . 30687 1 79 . 2 . 2 9 9 GLU N N 15 122.800 0.20 0.404 1 . . . . B 91 GLU N . 30687 1 80 . 2 . 2 10 10 GLN HA H 1 4.232 0.02 0.454 1 . . . . B 92 GLN HA . 30687 1 81 . 2 . 2 10 10 GLN HB2 H 1 1.944 0.02 0.410 2 . . . . B 92 GLN HB2 . 30687 1 82 . 2 . 2 10 10 GLN HB3 H 1 1.944 0.02 0.447 2 . . . . B 92 GLN HB3 . 30687 1 83 . 2 . 2 10 10 GLN HG2 H 1 2.279 0.02 0.536 2 . . . . B 92 GLN HG2 . 30687 1 84 . 2 . 2 10 10 GLN HG3 H 1 2.279 0.02 0.397 2 . . . . B 92 GLN HG3 . 30687 1 85 . 2 . 2 10 10 GLN C C 13 175.900 0.20 0.529 1 . . . . B 92 GLN C . 30687 1 86 . 2 . 2 10 10 GLN CA C 13 55.870 0.20 1.000 1 . . . . B 92 GLN CA . 30687 1 87 . 2 . 2 10 10 GLN CB C 13 29.530 0.20 1.000 1 . . . . B 92 GLN CB . 30687 1 88 . 2 . 2 10 10 GLN CG C 13 33.890 0.20 1.000 1 . . . . B 92 GLN CG . 30687 1 89 . 2 . 2 11 11 GLU H H 1 8.340 0.02 0.529 1 . . . . B 93 GLU H . 30687 1 90 . 2 . 2 11 11 GLU HA H 1 4.173 0.02 0.493 1 . . . . B 93 GLU HA . 30687 1 91 . 2 . 2 11 11 GLU HB2 H 1 1.907 0.02 0.326 2 . . . . B 93 GLU HB2 . 30687 1 92 . 2 . 2 11 11 GLU HB3 H 1 1.895 0.02 0.331 2 . . . . B 93 GLU HB3 . 30687 1 93 . 2 . 2 11 11 GLU HG2 H 1 2.195 0.02 0.471 2 . . . . B 93 GLU HG2 . 30687 1 94 . 2 . 2 11 11 GLU HG3 H 1 2.195 0.02 0.401 2 . . . . B 93 GLU HG3 . 30687 1 95 . 2 . 2 11 11 GLU C C 13 176.200 0.20 0.596 1 . . . . B 93 GLU C . 30687 1 96 . 2 . 2 11 11 GLU CA C 13 56.680 0.20 1.000 1 . . . . B 93 GLU CA . 30687 1 97 . 2 . 2 11 11 GLU CB C 13 30.410 0.20 0.631 1 . . . . B 93 GLU CB . 30687 1 98 . 2 . 2 11 11 GLU CG C 13 36.430 0.20 1.000 1 . . . . B 93 GLU CG . 30687 1 99 . 2 . 2 11 11 GLU N N 15 122.100 0.20 0.529 1 . . . . B 93 GLU N . 30687 1 100 . 2 . 2 12 12 LEU H H 1 8.196 0.02 0.596 1 . . . . B 94 LEU H . 30687 1 101 . 2 . 2 12 12 LEU HA H 1 4.212 0.02 1.000 1 . . . . B 94 LEU HA . 30687 1 102 . 2 . 2 12 12 LEU HB2 H 1 1.571 0.02 0.545 2 . . . . B 94 LEU HB2 . 30687 1 103 . 2 . 2 12 12 LEU HB3 H 1 1.482 0.02 0.512 2 . . . . B 94 LEU HB3 . 30687 1 104 . 2 . 2 12 12 LEU HD11 H 1 0.808 0.02 0.637 2 . . . . B 94 LEU HD11 . 30687 1 105 . 2 . 2 12 12 LEU HD12 H 1 0.808 0.02 0.637 2 . . . . B 94 LEU HD12 . 30687 1 106 . 2 . 2 12 12 LEU HD13 H 1 0.808 0.02 0.637 2 . . . . B 94 LEU HD13 . 30687 1 107 . 2 . 2 12 12 LEU HD21 H 1 0.808 0.02 0.632 2 . . . . B 94 LEU HD21 . 30687 1 108 . 2 . 2 12 12 LEU HD22 H 1 0.808 0.02 0.632 2 . . . . B 94 LEU HD22 . 30687 1 109 . 2 . 2 12 12 LEU HD23 H 1 0.808 0.02 0.632 2 . . . . B 94 LEU HD23 . 30687 1 110 . 2 . 2 12 12 LEU C C 13 176.900 0.20 1.000 1 . . . . B 94 LEU C . 30687 1 111 . 2 . 2 12 12 LEU CA C 13 55.150 0.20 1.000 1 . . . . B 94 LEU CA . 30687 1 112 . 2 . 2 12 12 LEU CB C 13 42.410 0.20 1.000 1 . . . . B 94 LEU CB . 30687 1 113 . 2 . 2 12 12 LEU CG C 13 27.050 0.20 1.000 1 . . . . B 94 LEU CG . 30687 1 114 . 2 . 2 12 12 LEU CD1 C 13 25.030 0.20 0.733 2 . . . . B 94 LEU CD1 . 30687 1 115 . 2 . 2 12 12 LEU CD2 C 13 23.750 0.20 0.730 2 . . . . B 94 LEU CD2 . 30687 1 116 . 2 . 2 12 12 LEU N N 15 124.500 0.20 0.596 1 . . . . B 94 LEU N . 30687 1 117 . 2 . 2 13 13 LYS H H 1 8.140 0.02 1.000 1 . . . . B 95 LYS H . 30687 1 118 . 2 . 2 13 13 LYS HA H 1 4.151 0.02 1.000 1 . . . . B 95 LYS HA . 30687 1 119 . 2 . 2 13 13 LYS HB2 H 1 1.737 0.02 0.461 2 . . . . B 95 LYS HB2 . 30687 1 120 . 2 . 2 13 13 LYS HB3 H 1 1.634 0.02 0.478 2 . . . . B 95 LYS HB3 . 30687 1 121 . 2 . 2 13 13 LYS HG2 H 1 1.414 0.02 0.441 2 . . . . B 95 LYS HG2 . 30687 1 122 . 2 . 2 13 13 LYS HG3 H 1 1.414 0.02 0.500 2 . . . . B 95 LYS HG3 . 30687 1 123 . 2 . 2 13 13 LYS C C 13 174.700 0.20 1.000 1 . . . . B 95 LYS C . 30687 1 124 . 2 . 2 13 13 LYS CA C 13 55.560 0.20 1.000 1 . . . . B 95 LYS CA . 30687 1 125 . 2 . 2 13 13 LYS CB C 13 31.170 0.20 1.000 1 . . . . B 95 LYS CB . 30687 1 126 . 2 . 2 13 13 LYS CG C 13 25.170 0.20 1.000 1 . . . . B 95 LYS CG . 30687 1 127 . 2 . 2 13 13 LYS N N 15 122.800 0.20 1.000 1 . . . . B 95 LYS N . 30687 1 128 . 2 . 2 14 14 ASN H H 1 8.186 0.02 1.000 1 . . . . B 96 ASN H . 30687 1 129 . 2 . 2 14 14 ASN HA H 1 4.574 0.02 0.431 1 . . . . B 96 ASN HA . 30687 1 130 . 2 . 2 14 14 ASN HB2 H 1 2.660 0.02 0.612 2 . . . . B 96 ASN HB2 . 30687 1 131 . 2 . 2 14 14 ASN HB3 H 1 2.580 0.02 0.742 2 . . . . B 96 ASN HB3 . 30687 1 132 . 2 . 2 14 14 ASN C C 13 175.200 0.20 1.000 1 . . . . B 96 ASN C . 30687 1 133 . 2 . 2 14 14 ASN CA C 13 56.160 0.20 1.000 1 . . . . B 96 ASN CA . 30687 1 134 . 2 . 2 14 14 ASN CB C 13 38.230 0.20 1.000 1 . . . . B 96 ASN CB . 30687 1 135 . 2 . 2 14 14 ASN N N 15 119.100 0.20 1.000 1 . . . . B 96 ASN N . 30687 1 136 . 2 . 2 15 15 LEU H H 1 8.037 0.02 0.596 1 . . . . B 97 LEU H . 30687 1 137 . 2 . 2 15 15 LEU HB2 H 1 1.664 0.02 0.545 2 . . . . B 97 LEU HB2 . 30687 1 138 . 2 . 2 15 15 LEU HB3 H 1 1.578 0.02 0.512 2 . . . . B 97 LEU HB3 . 30687 1 139 . 2 . 2 15 15 LEU HG H 1 1.517 0.02 1.000 1 . . . . B 97 LEU HG . 30687 1 140 . 2 . 2 15 15 LEU C C 13 175.800 0.20 1.000 1 . . . . B 97 LEU C . 30687 1 141 . 2 . 2 15 15 LEU CA C 13 56.460 0.20 1.000 1 . . . . B 97 LEU CA . 30687 1 142 . 2 . 2 15 15 LEU N N 15 121.400 0.20 0.596 1 . . . . B 97 LEU N . 30687 1 143 . 2 . 2 16 16 LYS H H 1 8.203 0.02 1.000 1 . . . . B 98 LYS H . 30687 1 144 . 2 . 2 16 16 LYS HA H 1 4.001 0.02 1.000 1 . . . . B 98 LYS HA . 30687 1 145 . 2 . 2 16 16 LYS HB2 H 1 1.921 0.02 0.462 2 . . . . B 98 LYS HB2 . 30687 1 146 . 2 . 2 16 16 LYS HB3 H 1 1.865 0.02 0.478 2 . . . . B 98 LYS HB3 . 30687 1 147 . 2 . 2 16 16 LYS C C 13 179.800 0.20 1.000 1 . . . . B 98 LYS C . 30687 1 148 . 2 . 2 16 16 LYS CA C 13 59.560 0.20 1.000 1 . . . . B 98 LYS CA . 30687 1 149 . 2 . 2 16 16 LYS CB C 13 32.450 0.20 1.000 1 . . . . B 98 LYS CB . 30687 1 150 . 2 . 2 16 16 LYS CG C 13 25.390 0.20 1.000 1 . . . . B 98 LYS CG . 30687 1 151 . 2 . 2 16 16 LYS CD C 13 29.640 0.20 1.000 1 . . . . B 98 LYS CD . 30687 1 152 . 2 . 2 16 16 LYS N N 15 121.900 0.20 1.000 1 . . . . B 98 LYS N . 30687 1 153 . 2 . 2 17 17 ASP H H 1 8.719 0.02 1.000 1 . . . . B 99 ASP H . 30687 1 154 . 2 . 2 17 17 ASP HA H 1 4.461 0.02 1.000 1 . . . . B 99 ASP HA . 30687 1 155 . 2 . 2 17 17 ASP HB2 H 1 2.804 0.02 0.898 2 . . . . B 99 ASP HB2 . 30687 1 156 . 2 . 2 17 17 ASP HB3 H 1 2.710 0.02 0.461 2 . . . . B 99 ASP HB3 . 30687 1 157 . 2 . 2 17 17 ASP C C 13 177.900 0.20 1.000 1 . . . . B 99 ASP C . 30687 1 158 . 2 . 2 17 17 ASP CA C 13 56.460 0.20 0.787 1 . . . . B 99 ASP CA . 30687 1 159 . 2 . 2 17 17 ASP CB C 13 40.650 0.20 1.000 1 . . . . B 99 ASP CB . 30687 1 160 . 2 . 2 17 17 ASP N N 15 122.000 0.20 1.000 1 . . . . B 99 ASP N . 30687 1 161 . 2 . 2 18 18 ASN H H 1 8.177 0.02 1.000 1 . . . . B 100 ASN H . 30687 1 162 . 2 . 2 18 18 ASN HA H 1 4.509 0.02 0.431 1 . . . . B 100 ASN HA . 30687 1 163 . 2 . 2 18 18 ASN HB2 H 1 2.804 0.02 0.612 2 . . . . B 100 ASN HB2 . 30687 1 164 . 2 . 2 18 18 ASN HB3 H 1 2.772 0.02 0.742 2 . . . . B 100 ASN HB3 . 30687 1 165 . 2 . 2 18 18 ASN C C 13 179.100 0.20 1.000 1 . . . . B 100 ASN C . 30687 1 166 . 2 . 2 18 18 ASN CA C 13 57.960 0.20 0.611 1 . . . . B 100 ASN CA . 30687 1 167 . 2 . 2 18 18 ASN CB C 13 37.790 0.20 0.892 1 . . . . B 100 ASN CB . 30687 1 168 . 2 . 2 18 18 ASN N N 15 118.400 0.20 1.000 1 . . . . B 100 ASN N . 30687 1 169 . 2 . 2 19 19 VAL H H 1 8.071 0.02 1.000 1 . . . . B 101 VAL H . 30687 1 170 . 2 . 2 19 19 VAL HA H 1 4.047 0.02 1.000 1 . . . . B 101 VAL HA . 30687 1 171 . 2 . 2 19 19 VAL HB H 1 1.770 0.02 1.000 1 . . . . B 101 VAL HB . 30687 1 172 . 2 . 2 19 19 VAL HG11 H 1 0.998 0.02 0.691 2 . . . . B 101 VAL HG11 . 30687 1 173 . 2 . 2 19 19 VAL HG12 H 1 0.998 0.02 0.691 2 . . . . B 101 VAL HG12 . 30687 1 174 . 2 . 2 19 19 VAL HG13 H 1 0.998 0.02 0.691 2 . . . . B 101 VAL HG13 . 30687 1 175 . 2 . 2 19 19 VAL HG21 H 1 0.998 0.02 0.652 2 . . . . B 101 VAL HG21 . 30687 1 176 . 2 . 2 19 19 VAL HG22 H 1 0.998 0.02 0.652 2 . . . . B 101 VAL HG22 . 30687 1 177 . 2 . 2 19 19 VAL HG23 H 1 0.998 0.02 0.652 2 . . . . B 101 VAL HG23 . 30687 1 178 . 2 . 2 19 19 VAL C C 13 178.700 0.20 1.000 1 . . . . B 101 VAL C . 30687 1 179 . 2 . 2 19 19 VAL CA C 13 66.080 0.20 1.000 1 . . . . B 101 VAL CA . 30687 1 180 . 2 . 2 19 19 VAL CB C 13 32.450 0.20 1.000 1 . . . . B 101 VAL CB . 30687 1 181 . 2 . 2 19 19 VAL N N 15 120.700 0.20 1.000 1 . . . . B 101 VAL N . 30687 1 182 . 2 . 2 20 20 GLU H H 1 7.911 0.02 1.000 1 . . . . B 102 GLU H . 30687 1 183 . 2 . 2 20 20 GLU HA H 1 4.177 0.02 1.000 1 . . . . B 102 GLU HA . 30687 1 184 . 2 . 2 20 20 GLU HB2 H 1 2.181 0.02 0.658 2 . . . . B 102 GLU HB2 . 30687 1 185 . 2 . 2 20 20 GLU HB3 H 1 1.990 0.02 0.471 2 . . . . B 102 GLU HB3 . 30687 1 186 . 2 . 2 20 20 GLU HG2 H 1 2.239 0.02 0.580 2 . . . . B 102 GLU HG2 . 30687 1 187 . 2 . 2 20 20 GLU HG3 H 1 2.239 0.02 0.567 2 . . . . B 102 GLU HG3 . 30687 1 188 . 2 . 2 20 20 GLU C C 13 177.700 0.20 1.000 1 . . . . B 102 GLU C . 30687 1 189 . 2 . 2 20 20 GLU CA C 13 58.160 0.20 1.000 1 . . . . B 102 GLU CA . 30687 1 190 . 2 . 2 20 20 GLU CB C 13 29.700 0.20 1.000 1 . . . . B 102 GLU CB . 30687 1 191 . 2 . 2 20 20 GLU CG C 13 36.270 0.20 0.842 1 . . . . B 102 GLU CG . 30687 1 192 . 2 . 2 20 20 GLU N N 15 122.700 0.20 1.000 1 . . . . B 102 GLU N . 30687 1 193 . 2 . 2 21 21 LEU H H 1 8.027 0.02 1.000 1 . . . . B 103 LEU H . 30687 1 194 . 2 . 2 21 21 LEU HA H 1 4.092 0.02 1.000 1 . . . . B 103 LEU HA . 30687 1 195 . 2 . 2 21 21 LEU HB2 H 1 1.519 0.02 0.444 2 . . . . B 103 LEU HB2 . 30687 1 196 . 2 . 2 21 21 LEU HB3 H 1 1.499 0.02 0.486 2 . . . . B 103 LEU HB3 . 30687 1 197 . 2 . 2 21 21 LEU HD11 H 1 0.812 0.02 0.637 2 . . . . B 103 LEU HD11 . 30687 1 198 . 2 . 2 21 21 LEU HD12 H 1 0.812 0.02 0.637 2 . . . . B 103 LEU HD12 . 30687 1 199 . 2 . 2 21 21 LEU HD13 H 1 0.812 0.02 0.637 2 . . . . B 103 LEU HD13 . 30687 1 200 . 2 . 2 21 21 LEU HD21 H 1 0.812 0.02 0.632 2 . . . . B 103 LEU HD21 . 30687 1 201 . 2 . 2 21 21 LEU HD22 H 1 0.812 0.02 0.632 2 . . . . B 103 LEU HD22 . 30687 1 202 . 2 . 2 21 21 LEU HD23 H 1 0.812 0.02 0.632 2 . . . . B 103 LEU HD23 . 30687 1 203 . 2 . 2 21 21 LEU C C 13 176.900 0.20 1.000 1 . . . . B 103 LEU C . 30687 1 204 . 2 . 2 21 21 LEU CA C 13 55.090 0.20 1.000 1 . . . . B 103 LEU CA . 30687 1 205 . 2 . 2 21 21 LEU CB C 13 42.380 0.20 1.000 1 . . . . B 103 LEU CB . 30687 1 206 . 2 . 2 21 21 LEU CG C 13 26.940 0.20 1.000 1 . . . . B 103 LEU CG . 30687 1 207 . 2 . 2 21 21 LEU CD1 C 13 25.060 0.20 0.733 2 . . . . B 103 LEU CD1 . 30687 1 208 . 2 . 2 21 21 LEU CD2 C 13 23.920 0.20 0.730 2 . . . . B 103 LEU CD2 . 30687 1 209 . 2 . 2 21 21 LEU N N 15 121.400 0.20 1.000 1 . . . . B 103 LEU N . 30687 1 210 . 2 . 2 22 22 GLU H H 1 8.528 0.02 1.000 1 . . . . B 104 GLU H . 30687 1 211 . 2 . 2 22 22 GLU HA H 1 4.227 0.02 1.000 1 . . . . B 104 GLU HA . 30687 1 212 . 2 . 2 22 22 GLU HB2 H 1 2.001 0.02 0.479 2 . . . . B 104 GLU HB2 . 30687 1 213 . 2 . 2 22 22 GLU HB3 H 1 1.903 0.02 0.244 2 . . . . B 104 GLU HB3 . 30687 1 214 . 2 . 2 22 22 GLU HG2 H 1 2.214 0.02 0.344 2 . . . . B 104 GLU HG2 . 30687 1 215 . 2 . 2 22 22 GLU HG3 H 1 2.214 0.02 0.354 2 . . . . B 104 GLU HG3 . 30687 1 216 . 2 . 2 22 22 GLU C C 13 180.500 0.20 0.708 1 . . . . B 104 GLU C . 30687 1 217 . 2 . 2 22 22 GLU CA C 13 56.120 0.20 1.000 1 . . . . B 104 GLU CA . 30687 1 218 . 2 . 2 22 22 GLU CB C 13 29.870 0.20 1.000 1 . . . . B 104 GLU CB . 30687 1 219 . 2 . 2 22 22 GLU CG C 13 36.230 0.20 0.842 1 . . . . B 104 GLU CG . 30687 1 220 . 2 . 2 22 22 GLU N N 15 123.000 0.20 1.000 1 . . . . B 104 GLU N . 30687 1 221 . 2 . 2 23 23 ARG H H 1 8.445 0.02 0.708 1 . . . . B 105 ARG H . 30687 1 222 . 2 . 2 23 23 ARG HA H 1 4.302 0.02 0.480 1 . . . . B 105 ARG HA . 30687 1 223 . 2 . 2 23 23 ARG HB2 H 1 1.816 0.02 0.282 2 . . . . B 105 ARG HB2 . 30687 1 224 . 2 . 2 23 23 ARG HB3 H 1 1.770 0.02 0.389 2 . . . . B 105 ARG HB3 . 30687 1 225 . 2 . 2 23 23 ARG C C 13 178.700 0.20 0.492 1 . . . . B 105 ARG C . 30687 1 226 . 2 . 2 23 23 ARG CA C 13 59.060 0.20 1.000 1 . . . . B 105 ARG CA . 30687 1 227 . 2 . 2 23 23 ARG CB C 13 30.280 0.20 1.000 1 . . . . B 105 ARG CB . 30687 1 228 . 2 . 2 23 23 ARG CG C 13 29.340 0.20 1.000 1 . . . . B 105 ARG CG . 30687 1 229 . 2 . 2 23 23 ARG CD C 13 41.560 0.20 1.000 1 . . . . B 105 ARG CD . 30687 1 230 . 2 . 2 23 23 ARG N N 15 124.200 0.20 0.708 1 . . . . B 105 ARG N . 30687 1 231 . 2 . 2 24 24 LEU H H 1 8.610 0.02 0.492 1 . . . . B 106 LEU H . 30687 1 232 . 2 . 2 24 24 LEU HA H 1 4.140 0.02 1.000 1 . . . . B 106 LEU HA . 30687 1 233 . 2 . 2 24 24 LEU C C 13 178.100 0.20 1.000 1 . . . . B 106 LEU C . 30687 1 234 . 2 . 2 24 24 LEU CA C 13 58.510 0.20 1.000 1 . . . . B 106 LEU CA . 30687 1 235 . 2 . 2 24 24 LEU CB C 13 41.330 0.20 1.000 1 . . . . B 106 LEU CB . 30687 1 236 . 2 . 2 24 24 LEU CD1 C 13 25.630 0.20 1.000 2 . . . . B 106 LEU CD1 . 30687 1 237 . 2 . 2 24 24 LEU CD2 C 13 23.190 0.20 1.000 2 . . . . B 106 LEU CD2 . 30687 1 238 . 2 . 2 24 24 LEU N N 15 120.600 0.20 0.492 1 . . . . B 106 LEU N . 30687 1 239 . 2 . 2 25 25 LYS H H 1 8.066 0.02 1.000 1 . . . . B 107 LYS H . 30687 1 240 . 2 . 2 25 25 LYS HA H 1 4.085 0.02 1.000 1 . . . . B 107 LYS HA . 30687 1 241 . 2 . 2 25 25 LYS C C 13 176.800 0.20 1.000 1 . . . . B 107 LYS C . 30687 1 242 . 2 . 2 25 25 LYS CA C 13 57.030 0.20 1.000 1 . . . . B 107 LYS CA . 30687 1 243 . 2 . 2 25 25 LYS CB C 13 32.350 0.20 1.000 1 . . . . B 107 LYS CB . 30687 1 244 . 2 . 2 25 25 LYS CG C 13 25.050 0.20 1.000 1 . . . . B 107 LYS CG . 30687 1 245 . 2 . 2 25 25 LYS CD C 13 28.460 0.20 1.000 1 . . . . B 107 LYS CD . 30687 1 246 . 2 . 2 25 25 LYS N N 15 120.900 0.20 1.000 1 . . . . B 107 LYS N . 30687 1 247 . 2 . 2 26 26 ASN H H 1 8.246 0.02 1.000 1 . . . . B 108 ASN H . 30687 1 248 . 2 . 2 26 26 ASN HA H 1 4.496 0.02 1.000 1 . . . . B 108 ASN HA . 30687 1 249 . 2 . 2 26 26 ASN HB2 H 1 2.758 0.02 0.751 2 . . . . B 108 ASN HB2 . 30687 1 250 . 2 . 2 26 26 ASN HB3 H 1 2.737 0.02 0.692 2 . . . . B 108 ASN HB3 . 30687 1 251 . 2 . 2 26 26 ASN C C 13 177.100 0.20 1.000 1 . . . . B 108 ASN C . 30687 1 252 . 2 . 2 26 26 ASN CA C 13 55.430 0.20 1.000 1 . . . . B 108 ASN CA . 30687 1 253 . 2 . 2 26 26 ASN CB C 13 41.030 0.20 0.560 1 . . . . B 108 ASN CB . 30687 1 254 . 2 . 2 26 26 ASN N N 15 121.100 0.20 1.000 1 . . . . B 108 ASN N . 30687 1 255 . 2 . 2 27 27 GLU H H 1 8.480 0.02 1.000 1 . . . . B 109 GLU H . 30687 1 256 . 2 . 2 27 27 GLU HA H 1 4.148 0.02 0.731 1 . . . . B 109 GLU HA . 30687 1 257 . 2 . 2 27 27 GLU HB2 H 1 2.006 0.02 0.364 2 . . . . B 109 GLU HB2 . 30687 1 258 . 2 . 2 27 27 GLU HB3 H 1 1.898 0.02 0.318 2 . . . . B 109 GLU HB3 . 30687 1 259 . 2 . 2 27 27 GLU C C 13 178.100 0.20 0.658 1 . . . . B 109 GLU C . 30687 1 260 . 2 . 2 27 27 GLU CA C 13 58.230 0.20 0.752 1 . . . . B 109 GLU CA . 30687 1 261 . 2 . 2 27 27 GLU CB C 13 30.190 0.20 0.582 1 . . . . B 109 GLU CB . 30687 1 262 . 2 . 2 27 27 GLU CG C 13 36.410 0.20 0.582 1 . . . . B 109 GLU CG . 30687 1 263 . 2 . 2 27 27 GLU N N 15 122.400 0.20 1.000 1 . . . . B 109 GLU N . 30687 1 264 . 2 . 2 28 28 ARG H H 1 8.121 0.02 0.658 1 . . . . B 110 ARG H . 30687 1 265 . 2 . 2 28 28 ARG HA H 1 4.049 0.02 1.000 1 . . . . B 110 ARG HA . 30687 1 266 . 2 . 2 28 28 ARG HB2 H 1 1.800 0.02 0.487 2 . . . . B 110 ARG HB2 . 30687 1 267 . 2 . 2 28 28 ARG HB3 H 1 1.724 0.02 0.489 2 . . . . B 110 ARG HB3 . 30687 1 268 . 2 . 2 28 28 ARG HG2 H 1 1.429 0.02 0.477 2 . . . . B 110 ARG HG2 . 30687 1 269 . 2 . 2 28 28 ARG HG3 H 1 1.429 0.02 0.479 2 . . . . B 110 ARG HG3 . 30687 1 270 . 2 . 2 28 28 ARG C C 13 178.900 0.20 1.000 1 . . . . B 110 ARG C . 30687 1 271 . 2 . 2 28 28 ARG CA C 13 59.460 0.20 1.000 1 . . . . B 110 ARG CA . 30687 1 272 . 2 . 2 28 28 ARG CB C 13 30.420 0.20 1.000 1 . . . . B 110 ARG CB . 30687 1 273 . 2 . 2 28 28 ARG CG C 13 27.420 0.20 1.000 1 . . . . B 110 ARG CG . 30687 1 274 . 2 . 2 28 28 ARG N N 15 121.800 0.20 0.658 1 . . . . B 110 ARG N . 30687 1 275 . 2 . 2 29 29 HIS H H 1 7.722 0.02 1.000 1 . . . . B 111 HIS H . 30687 1 276 . 2 . 2 29 29 HIS HA H 1 4.450 0.02 1.000 1 . . . . B 111 HIS HA . 30687 1 277 . 2 . 2 29 29 HIS HB2 H 1 3.428 0.02 0.837 2 . . . . B 111 HIS HB2 . 30687 1 278 . 2 . 2 29 29 HIS HB3 H 1 3.357 0.02 0.815 2 . . . . B 111 HIS HB3 . 30687 1 279 . 2 . 2 29 29 HIS C C 13 178.700 0.20 1.000 1 . . . . B 111 HIS C . 30687 1 280 . 2 . 2 29 29 HIS CA C 13 57.590 0.20 1.000 1 . . . . B 111 HIS CA . 30687 1 281 . 2 . 2 29 29 HIS CB C 13 29.730 0.20 1.000 1 . . . . B 111 HIS CB . 30687 1 282 . 2 . 2 29 29 HIS N N 15 116.900 0.20 1.000 1 . . . . B 111 HIS N . 30687 1 283 . 2 . 2 30 30 ASP H H 1 8.165 0.02 1.000 1 . . . . B 112 ASP H . 30687 1 284 . 2 . 2 30 30 ASP HA H 1 4.493 0.02 1.000 1 . . . . B 112 ASP HA . 30687 1 285 . 2 . 2 30 30 ASP HB2 H 1 2.776 0.02 0.844 2 . . . . B 112 ASP HB2 . 30687 1 286 . 2 . 2 30 30 ASP HB3 H 1 2.736 0.02 0.870 2 . . . . B 112 ASP HB3 . 30687 1 287 . 2 . 2 30 30 ASP C C 13 177.000 0.20 1.000 1 . . . . B 112 ASP C . 30687 1 288 . 2 . 2 30 30 ASP CA C 13 56.400 0.20 1.000 1 . . . . B 112 ASP CA . 30687 1 289 . 2 . 2 30 30 ASP CB C 13 40.700 0.20 1.000 1 . . . . B 112 ASP CB . 30687 1 290 . 2 . 2 30 30 ASP N N 15 118.900 0.20 1.000 1 . . . . B 112 ASP N . 30687 1 291 . 2 . 2 31 31 HIS H H 1 8.179 0.02 1.000 1 . . . . B 113 HIS H . 30687 1 292 . 2 . 2 31 31 HIS HA H 1 4.604 0.02 1.000 1 . . . . B 113 HIS HA . 30687 1 293 . 2 . 2 31 31 HIS HB2 H 1 3.378 0.02 0.793 2 . . . . B 113 HIS HB2 . 30687 1 294 . 2 . 2 31 31 HIS HB3 H 1 3.175 0.02 0.792 2 . . . . B 113 HIS HB3 . 30687 1 295 . 2 . 2 31 31 HIS C C 13 175.300 0.20 1.000 1 . . . . B 113 HIS C . 30687 1 296 . 2 . 2 31 31 HIS CA C 13 56.370 0.20 1.000 1 . . . . B 113 HIS CA . 30687 1 297 . 2 . 2 31 31 HIS CB C 13 29.230 0.20 1.000 1 . . . . B 113 HIS CB . 30687 1 298 . 2 . 2 31 31 HIS N N 15 118.200 0.20 1.000 1 . . . . B 113 HIS N . 30687 1 299 . 2 . 2 32 32 ASP H H 1 8.010 0.02 1.000 1 . . . . B 114 ASP H . 30687 1 300 . 2 . 2 32 32 ASP HA H 1 4.525 0.02 1.000 1 . . . . B 114 ASP HA . 30687 1 301 . 2 . 2 32 32 ASP HB2 H 1 2.774 0.02 0.844 2 . . . . B 114 ASP HB2 . 30687 1 302 . 2 . 2 32 32 ASP HB3 H 1 2.740 0.02 0.870 2 . . . . B 114 ASP HB3 . 30687 1 303 . 2 . 2 32 32 ASP C C 13 176.900 0.20 1.000 1 . . . . B 114 ASP C . 30687 1 304 . 2 . 2 32 32 ASP CA C 13 55.200 0.20 1.000 1 . . . . B 114 ASP CA . 30687 1 305 . 2 . 2 32 32 ASP CB C 13 41.000 0.20 1.000 1 . . . . B 114 ASP CB . 30687 1 306 . 2 . 2 32 32 ASP N N 15 122.400 0.20 1.000 1 . . . . B 114 ASP N . 30687 1 307 . 2 . 2 33 33 GLU H H 1 8.456 0.02 1.000 1 . . . . B 115 GLU H . 30687 1 308 . 2 . 2 33 33 GLU HA H 1 4.151 0.02 0.600 1 . . . . B 115 GLU HA . 30687 1 309 . 2 . 2 33 33 GLU HB2 H 1 1.996 0.02 0.478 2 . . . . B 115 GLU HB2 . 30687 1 310 . 2 . 2 33 33 GLU HB3 H 1 1.958 0.02 0.625 2 . . . . B 115 GLU HB3 . 30687 1 311 . 2 . 2 33 33 GLU HG2 H 1 2.272 0.02 0.533 2 . . . . B 115 GLU HG2 . 30687 1 312 . 2 . 2 33 33 GLU HG3 H 1 2.272 0.02 0.471 2 . . . . B 115 GLU HG3 . 30687 1 313 . 2 . 2 33 33 GLU C C 13 178.800 0.20 0.999 1 . . . . B 115 GLU C . 30687 1 314 . 2 . 2 33 33 GLU CA C 13 57.320 0.20 0.565 1 . . . . B 115 GLU CA . 30687 1 315 . 2 . 2 33 33 GLU CB C 13 30.020 0.20 1.000 1 . . . . B 115 GLU CB . 30687 1 316 . 2 . 2 33 33 GLU CG C 13 36.350 0.20 1.000 1 . . . . B 115 GLU CG . 30687 1 317 . 2 . 2 33 33 GLU N N 15 121.800 0.20 1.000 1 . . . . B 115 GLU N . 30687 1 318 . 2 . 2 34 34 GLU H H 1 8.306 0.02 0.999 1 . . . . B 116 GLU H . 30687 1 319 . 2 . 2 34 34 GLU HA H 1 4.100 0.02 1.000 1 . . . . B 116 GLU HA . 30687 1 320 . 2 . 2 34 34 GLU HB2 H 1 2.002 0.02 0.482 2 . . . . B 116 GLU HB2 . 30687 1 321 . 2 . 2 34 34 GLU HB3 H 1 1.975 0.02 0.435 2 . . . . B 116 GLU HB3 . 30687 1 322 . 2 . 2 34 34 GLU HG2 H 1 2.246 0.02 0.495 2 . . . . B 116 GLU HG2 . 30687 1 323 . 2 . 2 34 34 GLU HG3 H 1 2.246 0.02 0.455 2 . . . . B 116 GLU HG3 . 30687 1 324 . 2 . 2 34 34 GLU C C 13 177.900 0.20 1.000 1 . . . . B 116 GLU C . 30687 1 325 . 2 . 2 34 34 GLU CA C 13 58.320 0.20 1.000 1 . . . . B 116 GLU CA . 30687 1 326 . 2 . 2 34 34 GLU CB C 13 29.660 0.20 1.000 1 . . . . B 116 GLU CB . 30687 1 327 . 2 . 2 34 34 GLU CG C 13 36.200 0.20 1.000 1 . . . . B 116 GLU CG . 30687 1 328 . 2 . 2 34 34 GLU N N 15 121.500 0.20 0.999 1 . . . . B 116 GLU N . 30687 1 329 . 2 . 2 35 35 ALA H H 1 8.088 0.02 1.000 1 . . . . B 117 ALA H . 30687 1 330 . 2 . 2 35 35 ALA HA H 1 4.113 0.02 1.000 1 . . . . B 117 ALA HA . 30687 1 331 . 2 . 2 35 35 ALA HB1 H 1 1.368 0.02 1.000 1 . . . . B 117 ALA HB1 . 30687 1 332 . 2 . 2 35 35 ALA HB2 H 1 1.368 0.02 1.000 1 . . . . B 117 ALA HB2 . 30687 1 333 . 2 . 2 35 35 ALA HB3 H 1 1.368 0.02 1.000 1 . . . . B 117 ALA HB3 . 30687 1 334 . 2 . 2 35 35 ALA C C 13 180.100 0.20 1.000 1 . . . . B 117 ALA C . 30687 1 335 . 2 . 2 35 35 ALA CA C 13 54.340 0.20 1.000 1 . . . . B 117 ALA CA . 30687 1 336 . 2 . 2 35 35 ALA CB C 13 19.050 0.20 1.000 1 . . . . B 117 ALA CB . 30687 1 337 . 2 . 2 35 35 ALA N N 15 123.400 0.20 1.000 1 . . . . B 117 ALA N . 30687 1 338 . 2 . 2 36 36 GLU H H 1 8.091 0.02 1.000 1 . . . . B 118 GLU H . 30687 1 339 . 2 . 2 36 36 GLU HA H 1 4.121 0.02 0.654 1 . . . . B 118 GLU HA . 30687 1 340 . 2 . 2 36 36 GLU HB2 H 1 2.049 0.02 0.355 2 . . . . B 118 GLU HB2 . 30687 1 341 . 2 . 2 36 36 GLU HB3 H 1 1.999 0.02 0.355 2 . . . . B 118 GLU HB3 . 30687 1 342 . 2 . 2 36 36 GLU HG2 H 1 2.156 0.02 0.476 2 . . . . B 118 GLU HG2 . 30687 1 343 . 2 . 2 36 36 GLU HG3 H 1 2.156 0.02 0.410 2 . . . . B 118 GLU HG3 . 30687 1 344 . 2 . 2 36 36 GLU C C 13 178.100 0.20 0.570 1 . . . . B 118 GLU C . 30687 1 345 . 2 . 2 36 36 GLU CA C 13 59.390 0.20 1.000 1 . . . . B 118 GLU CA . 30687 1 346 . 2 . 2 36 36 GLU CB C 13 29.880 0.20 0.693 1 . . . . B 118 GLU CB . 30687 1 347 . 2 . 2 36 36 GLU CG C 13 36.610 0.20 0.693 1 . . . . B 118 GLU CG . 30687 1 348 . 2 . 2 36 36 GLU N N 15 119.500 0.20 1.000 1 . . . . B 118 GLU N . 30687 1 349 . 2 . 2 37 37 ARG H H 1 7.781 0.02 0.570 1 . . . . B 119 ARG H . 30687 1 350 . 2 . 2 37 37 ARG HA H 1 4.117 0.02 0.688 1 . . . . B 119 ARG HA . 30687 1 351 . 2 . 2 37 37 ARG HB2 H 1 1.865 0.02 0.388 2 . . . . B 119 ARG HB2 . 30687 1 352 . 2 . 2 37 37 ARG HB3 H 1 1.865 0.02 0.432 2 . . . . B 119 ARG HB3 . 30687 1 353 . 2 . 2 37 37 ARG HG2 H 1 1.570 0.02 0.399 2 . . . . B 119 ARG HG2 . 30687 1 354 . 2 . 2 37 37 ARG HG3 H 1 1.442 0.02 0.480 2 . . . . B 119 ARG HG3 . 30687 1 355 . 2 . 2 37 37 ARG HD2 H 1 3.201 0.02 0.396 2 . . . . B 119 ARG HD2 . 30687 1 356 . 2 . 2 37 37 ARG HD3 H 1 3.201 0.02 0.798 2 . . . . B 119 ARG HD3 . 30687 1 357 . 2 . 2 37 37 ARG C C 13 178.200 0.20 0.486 1 . . . . B 119 ARG C . 30687 1 358 . 2 . 2 37 37 ARG CA C 13 58.180 0.20 1.000 1 . . . . B 119 ARG CA . 30687 1 359 . 2 . 2 37 37 ARG CB C 13 30.250 0.20 1.000 1 . . . . B 119 ARG CB . 30687 1 360 . 2 . 2 37 37 ARG N N 15 120.100 0.20 0.570 1 . . . . B 119 ARG N . 30687 1 361 . 2 . 2 38 38 LYS H H 1 8.152 0.02 0.486 1 . . . . B 120 LYS H . 30687 1 362 . 2 . 2 38 38 LYS HA H 1 4.065 0.02 1.000 1 . . . . B 120 LYS HA . 30687 1 363 . 2 . 2 38 38 LYS HB2 H 1 1.792 0.02 0.451 2 . . . . B 120 LYS HB2 . 30687 1 364 . 2 . 2 38 38 LYS HB3 H 1 1.788 0.02 0.461 2 . . . . B 120 LYS HB3 . 30687 1 365 . 2 . 2 38 38 LYS HG2 H 1 1.445 0.02 0.469 2 . . . . B 120 LYS HG2 . 30687 1 366 . 2 . 2 38 38 LYS HG3 H 1 1.445 0.02 0.482 2 . . . . B 120 LYS HG3 . 30687 1 367 . 2 . 2 38 38 LYS HD2 H 1 1.597 0.02 0.453 2 . . . . B 120 LYS HD2 . 30687 1 368 . 2 . 2 38 38 LYS HD3 H 1 1.597 0.02 0.465 2 . . . . B 120 LYS HD3 . 30687 1 369 . 2 . 2 38 38 LYS C C 13 177.600 0.20 1.000 1 . . . . B 120 LYS C . 30687 1 370 . 2 . 2 38 38 LYS CA C 13 57.960 0.20 1.000 1 . . . . B 120 LYS CA . 30687 1 371 . 2 . 2 38 38 LYS CB C 13 32.450 0.20 1.000 1 . . . . B 120 LYS CB . 30687 1 372 . 2 . 2 38 38 LYS CG C 13 25.040 0.20 1.000 1 . . . . B 120 LYS CG . 30687 1 373 . 2 . 2 38 38 LYS CD C 13 28.830 0.20 1.000 1 . . . . B 120 LYS CD . 30687 1 374 . 2 . 2 38 38 LYS N N 15 121.300 0.20 0.486 1 . . . . B 120 LYS N . 30687 1 375 . 2 . 2 39 39 ALA H H 1 7.922 0.02 1.000 1 . . . . B 121 ALA H . 30687 1 376 . 2 . 2 39 39 ALA HA H 1 4.147 0.02 1.000 1 . . . . B 121 ALA HA . 30687 1 377 . 2 . 2 39 39 ALA HB1 H 1 1.382 0.02 1.000 1 . . . . B 121 ALA HB1 . 30687 1 378 . 2 . 2 39 39 ALA HB2 H 1 1.382 0.02 1.000 1 . . . . B 121 ALA HB2 . 30687 1 379 . 2 . 2 39 39 ALA HB3 H 1 1.382 0.02 1.000 1 . . . . B 121 ALA HB3 . 30687 1 380 . 2 . 2 39 39 ALA C C 13 179.300 0.20 1.000 1 . . . . B 121 ALA C . 30687 1 381 . 2 . 2 39 39 ALA CA C 13 53.780 0.20 1.000 1 . . . . B 121 ALA CA . 30687 1 382 . 2 . 2 39 39 ALA CB C 13 18.640 0.20 1.000 1 . . . . B 121 ALA CB . 30687 1 383 . 2 . 2 39 39 ALA N N 15 122.900 0.20 1.000 1 . . . . B 121 ALA N . 30687 1 384 . 2 . 2 40 40 LEU H H 1 7.811 0.02 1.000 1 . . . . B 122 LEU H . 30687 1 385 . 2 . 2 40 40 LEU HA H 1 4.092 0.02 1.000 1 . . . . B 122 LEU HA . 30687 1 386 . 2 . 2 40 40 LEU HB2 H 1 1.648 0.02 0.453 2 . . . . B 122 LEU HB2 . 30687 1 387 . 2 . 2 40 40 LEU HB3 H 1 1.648 0.02 0.393 2 . . . . B 122 LEU HB3 . 30687 1 388 . 2 . 2 40 40 LEU HG H 1 1.532 0.02 1.000 1 . . . . B 122 LEU HG . 30687 1 389 . 2 . 2 40 40 LEU HD11 H 1 0.843 0.02 0.592 2 . . . . B 122 LEU HD11 . 30687 1 390 . 2 . 2 40 40 LEU HD12 H 1 0.843 0.02 0.592 2 . . . . B 122 LEU HD12 . 30687 1 391 . 2 . 2 40 40 LEU HD13 H 1 0.843 0.02 0.592 2 . . . . B 122 LEU HD13 . 30687 1 392 . 2 . 2 40 40 LEU HD21 H 1 0.843 0.02 0.577 2 . . . . B 122 LEU HD21 . 30687 1 393 . 2 . 2 40 40 LEU HD22 H 1 0.843 0.02 0.577 2 . . . . B 122 LEU HD22 . 30687 1 394 . 2 . 2 40 40 LEU HD23 H 1 0.843 0.02 0.577 2 . . . . B 122 LEU HD23 . 30687 1 395 . 2 . 2 40 40 LEU C C 13 178.500 0.20 1.000 1 . . . . B 122 LEU C . 30687 1 396 . 2 . 2 40 40 LEU CA C 13 56.420 0.20 1.000 1 . . . . B 122 LEU CA . 30687 1 397 . 2 . 2 40 40 LEU CB C 13 42.170 0.20 1.000 1 . . . . B 122 LEU CB . 30687 1 398 . 2 . 2 40 40 LEU CG C 13 26.920 0.20 0.857 1 . . . . B 122 LEU CG . 30687 1 399 . 2 . 2 40 40 LEU CD1 C 13 24.840 0.20 0.718 2 . . . . B 122 LEU CD1 . 30687 1 400 . 2 . 2 40 40 LEU CD2 C 13 23.950 0.20 0.691 2 . . . . B 122 LEU CD2 . 30687 1 401 . 2 . 2 40 40 LEU N N 15 120.300 0.20 1.000 1 . . . . B 122 LEU N . 30687 1 402 . 2 . 2 41 41 GLU H H 1 8.080 0.02 1.000 1 . . . . B 123 GLU H . 30687 1 403 . 2 . 2 41 41 GLU HA H 1 4.146 0.02 0.601 1 . . . . B 123 GLU HA . 30687 1 404 . 2 . 2 41 41 GLU HB2 H 1 2.019 0.02 0.354 2 . . . . B 123 GLU HB2 . 30687 1 405 . 2 . 2 41 41 GLU HB3 H 1 1.949 0.02 0.359 2 . . . . B 123 GLU HB3 . 30687 1 406 . 2 . 2 41 41 GLU HG2 H 1 2.229 0.02 0.366 2 . . . . B 123 GLU HG2 . 30687 1 407 . 2 . 2 41 41 GLU HG3 H 1 2.229 0.02 0.405 2 . . . . B 123 GLU HG3 . 30687 1 408 . 2 . 2 41 41 GLU C C 13 177.800 0.20 0.382 1 . . . . B 123 GLU C . 30687 1 409 . 2 . 2 41 41 GLU CA C 13 57.030 0.20 1.000 1 . . . . B 123 GLU CA . 30687 1 410 . 2 . 2 41 41 GLU CB C 13 30.100 0.20 0.603 1 . . . . B 123 GLU CB . 30687 1 411 . 2 . 2 41 41 GLU CG C 13 36.360 0.20 0.603 1 . . . . B 123 GLU CG . 30687 1 412 . 2 . 2 41 41 GLU N N 15 120.700 0.20 1.000 1 . . . . B 123 GLU N . 30687 1 413 . 2 . 2 42 42 ASP H H 1 8.246 0.02 0.382 1 . . . . B 124 ASP H . 30687 1 414 . 2 . 2 42 42 ASP HA H 1 4.451 0.02 1.000 1 . . . . B 124 ASP HA . 30687 1 415 . 2 . 2 42 42 ASP HB2 H 1 2.617 0.02 0.889 2 . . . . B 124 ASP HB2 . 30687 1 416 . 2 . 2 42 42 ASP HB3 H 1 2.610 0.02 0.499 2 . . . . B 124 ASP HB3 . 30687 1 417 . 2 . 2 42 42 ASP C C 13 175.900 0.20 1.000 1 . . . . B 124 ASP C . 30687 1 418 . 2 . 2 42 42 ASP CA C 13 55.970 0.20 0.605 1 . . . . B 124 ASP CA . 30687 1 419 . 2 . 2 42 42 ASP CB C 13 41.130 0.20 0.389 1 . . . . B 124 ASP CB . 30687 1 420 . 2 . 2 42 42 ASP N N 15 121.000 0.20 0.382 1 . . . . B 124 ASP N . 30687 1 421 . 2 . 2 43 43 LYS H H 1 8.117 0.02 1.000 1 . . . . B 125 LYS H . 30687 1 422 . 2 . 2 43 43 LYS HB2 H 1 1.787 0.02 0.473 2 . . . . B 125 LYS HB2 . 30687 1 423 . 2 . 2 43 43 LYS HB3 H 1 1.773 0.02 0.475 2 . . . . B 125 LYS HB3 . 30687 1 424 . 2 . 2 43 43 LYS HG2 H 1 1.383 0.02 0.468 2 . . . . B 125 LYS HG2 . 30687 1 425 . 2 . 2 43 43 LYS HG3 H 1 1.383 0.02 0.488 2 . . . . B 125 LYS HG3 . 30687 1 426 . 2 . 2 43 43 LYS C C 13 177.500 0.20 1.000 1 . . . . B 125 LYS C . 30687 1 427 . 2 . 2 43 43 LYS CA C 13 56.590 0.20 1.000 1 . . . . B 125 LYS CA . 30687 1 428 . 2 . 2 43 43 LYS CB C 13 32.640 0.20 1.000 1 . . . . B 125 LYS CB . 30687 1 429 . 2 . 2 43 43 LYS CG C 13 25.030 0.20 1.000 1 . . . . B 125 LYS CG . 30687 1 430 . 2 . 2 43 43 LYS CD C 13 28.760 0.20 1.000 1 . . . . B 125 LYS CD . 30687 1 431 . 2 . 2 43 43 LYS N N 15 121.500 0.20 1.000 1 . . . . B 125 LYS N . 30687 1 432 . 2 . 2 44 44 LEU H H 1 7.935 0.02 1.000 1 . . . . B 126 LEU H . 30687 1 433 . 2 . 2 44 44 LEU HA H 1 4.202 0.02 1.000 1 . . . . B 126 LEU HA . 30687 1 434 . 2 . 2 44 44 LEU HB2 H 1 1.610 0.02 0.524 2 . . . . B 126 LEU HB2 . 30687 1 435 . 2 . 2 44 44 LEU HB3 H 1 1.586 0.02 0.514 2 . . . . B 126 LEU HB3 . 30687 1 436 . 2 . 2 44 44 LEU HD11 H 1 0.818 0.02 0.636 2 . . . . B 126 LEU HD11 . 30687 1 437 . 2 . 2 44 44 LEU HD12 H 1 0.818 0.02 0.636 2 . . . . B 126 LEU HD12 . 30687 1 438 . 2 . 2 44 44 LEU HD13 H 1 0.818 0.02 0.636 2 . . . . B 126 LEU HD13 . 30687 1 439 . 2 . 2 44 44 LEU HD21 H 1 0.818 0.02 0.631 2 . . . . B 126 LEU HD21 . 30687 1 440 . 2 . 2 44 44 LEU HD22 H 1 0.818 0.02 0.631 2 . . . . B 126 LEU HD22 . 30687 1 441 . 2 . 2 44 44 LEU HD23 H 1 0.818 0.02 0.631 2 . . . . B 126 LEU HD23 . 30687 1 442 . 2 . 2 44 44 LEU C C 13 177.700 0.20 1.000 1 . . . . B 126 LEU C . 30687 1 443 . 2 . 2 44 44 LEU CA C 13 55.700 0.20 1.000 1 . . . . B 126 LEU CA . 30687 1 444 . 2 . 2 44 44 LEU CB C 13 42.050 0.20 1.000 1 . . . . B 126 LEU CB . 30687 1 445 . 2 . 2 44 44 LEU CG C 13 26.960 0.20 1.000 1 . . . . B 126 LEU CG . 30687 1 446 . 2 . 2 44 44 LEU CD1 C 13 24.710 0.20 1.000 2 . . . . B 126 LEU CD1 . 30687 1 447 . 2 . 2 44 44 LEU CD2 C 13 23.350 0.20 1.000 2 . . . . B 126 LEU CD2 . 30687 1 448 . 2 . 2 44 44 LEU N N 15 122.900 0.20 1.000 1 . . . . B 126 LEU N . 30687 1 449 . 2 . 2 45 45 ALA H H 1 7.912 0.02 1.000 1 . . . . B 127 ALA H . 30687 1 450 . 2 . 2 45 45 ALA HA H 1 4.180 0.02 1.000 1 . . . . B 127 ALA HA . 30687 1 451 . 2 . 2 45 45 ALA HB1 H 1 1.312 0.02 1.000 1 . . . . B 127 ALA HB1 . 30687 1 452 . 2 . 2 45 45 ALA HB2 H 1 1.312 0.02 1.000 1 . . . . B 127 ALA HB2 . 30687 1 453 . 2 . 2 45 45 ALA HB3 H 1 1.312 0.02 1.000 1 . . . . B 127 ALA HB3 . 30687 1 454 . 2 . 2 45 45 ALA C C 13 177.600 0.20 1.000 1 . . . . B 127 ALA C . 30687 1 455 . 2 . 2 45 45 ALA CA C 13 52.720 0.20 1.000 1 . . . . B 127 ALA CA . 30687 1 456 . 2 . 2 45 45 ALA CB C 13 19.230 0.20 1.000 1 . . . . B 127 ALA CB . 30687 1 457 . 2 . 2 45 45 ALA N N 15 123.800 0.20 1.000 1 . . . . B 127 ALA N . 30687 1 458 . 2 . 2 46 46 ASP H H 1 8.140 0.02 1.000 1 . . . . B 128 ASP H . 30687 1 459 . 2 . 2 46 46 ASP HA H 1 4.464 0.02 1.000 1 . . . . B 128 ASP HA . 30687 1 460 . 2 . 2 46 46 ASP HB2 H 1 2.621 0.02 0.713 2 . . . . B 128 ASP HB2 . 30687 1 461 . 2 . 2 46 46 ASP HB3 H 1 2.593 0.02 0.720 2 . . . . B 128 ASP HB3 . 30687 1 462 . 2 . 2 46 46 ASP C C 13 177.200 0.20 0.406 1 . . . . B 128 ASP C . 30687 1 463 . 2 . 2 46 46 ASP CA C 13 55.320 0.20 0.266 1 . . . . B 128 ASP CA . 30687 1 464 . 2 . 2 46 46 ASP CB C 13 41.260 0.20 1.000 1 . . . . B 128 ASP CB . 30687 1 465 . 2 . 2 46 46 ASP N N 15 120.400 0.20 1.000 1 . . . . B 128 ASP N . 30687 1 466 . 2 . 2 47 47 LYS H H 1 7.937 0.02 0.406 1 . . . . B 129 LYS H . 30687 1 467 . 2 . 2 47 47 LYS HA H 1 4.217 0.02 0.589 1 . . . . B 129 LYS HA . 30687 1 468 . 2 . 2 47 47 LYS HB2 H 1 1.809 0.02 0.370 2 . . . . B 129 LYS HB2 . 30687 1 469 . 2 . 2 47 47 LYS HB3 H 1 1.736 0.02 0.438 2 . . . . B 129 LYS HB3 . 30687 1 470 . 2 . 2 47 47 LYS HG2 H 1 1.336 0.02 0.380 2 . . . . B 129 LYS HG2 . 30687 1 471 . 2 . 2 47 47 LYS HG3 H 1 1.271 0.02 0.434 2 . . . . B 129 LYS HG3 . 30687 1 472 . 2 . 2 47 47 LYS C C 13 177.500 0.20 0.387 1 . . . . B 129 LYS C . 30687 1 473 . 2 . 2 47 47 LYS CA C 13 56.710 0.20 1.000 1 . . . . B 129 LYS CA . 30687 1 474 . 2 . 2 47 47 LYS CB C 13 32.890 0.20 1.000 1 . . . . B 129 LYS CB . 30687 1 475 . 2 . 2 47 47 LYS CG C 13 24.650 0.20 0.866 1 . . . . B 129 LYS CG . 30687 1 476 . 2 . 2 47 47 LYS CD C 13 29.410 0.20 0.866 1 . . . . B 129 LYS CD . 30687 1 477 . 2 . 2 47 47 LYS N N 15 121.300 0.20 0.406 1 . . . . B 129 LYS N . 30687 1 478 . 2 . 2 48 48 GLN H H 1 8.395 0.02 0.387 1 . . . . B 130 GLN H . 30687 1 479 . 2 . 2 48 48 GLN HA H 1 4.169 0.02 1.000 1 . . . . B 130 GLN HA . 30687 1 480 . 2 . 2 48 48 GLN HB2 H 1 1.952 0.02 0.496 2 . . . . B 130 GLN HB2 . 30687 1 481 . 2 . 2 48 48 GLN HB3 H 1 1.928 0.02 0.401 2 . . . . B 130 GLN HB3 . 30687 1 482 . 2 . 2 48 48 GLN HG2 H 1 2.267 0.02 0.495 2 . . . . B 130 GLN HG2 . 30687 1 483 . 2 . 2 48 48 GLN HG3 H 1 2.267 0.02 0.488 2 . . . . B 130 GLN HG3 . 30687 1 484 . 2 . 2 48 48 GLN C C 13 176.900 0.20 0.730 1 . . . . B 130 GLN C . 30687 1 485 . 2 . 2 48 48 GLN CA C 13 56.980 0.20 1.000 1 . . . . B 130 GLN CA . 30687 1 486 . 2 . 2 48 48 GLN CB C 13 29.390 0.20 0.377 1 . . . . B 130 GLN CB . 30687 1 487 . 2 . 2 48 48 GLN CG C 13 33.850 0.20 1.000 1 . . . . B 130 GLN CG . 30687 1 488 . 2 . 2 48 48 GLN N N 15 122.500 0.20 0.387 1 . . . . B 130 GLN N . 30687 1 489 . 2 . 2 49 49 GLU H H 1 8.389 0.02 0.730 1 . . . . B 131 GLU H . 30687 1 490 . 2 . 2 49 49 GLU HA H 1 4.148 0.02 1.000 1 . . . . B 131 GLU HA . 30687 1 491 . 2 . 2 49 49 GLU HB2 H 1 1.928 0.02 0.523 2 . . . . B 131 GLU HB2 . 30687 1 492 . 2 . 2 49 49 GLU HB3 H 1 1.830 0.02 0.491 2 . . . . B 131 GLU HB3 . 30687 1 493 . 2 . 2 49 49 GLU HG2 H 1 2.118 0.02 0.471 2 . . . . B 131 GLU HG2 . 30687 1 494 . 2 . 2 49 49 GLU HG3 H 1 2.118 0.02 0.243 2 . . . . B 131 GLU HG3 . 30687 1 495 . 2 . 2 49 49 GLU C C 13 176.000 0.20 0.996 1 . . . . B 131 GLU C . 30687 1 496 . 2 . 2 49 49 GLU CA C 13 56.610 0.20 1.000 1 . . . . B 131 GLU CA . 30687 1 497 . 2 . 2 49 49 GLU CB C 13 30.520 0.20 1.000 1 . . . . B 131 GLU CB . 30687 1 498 . 2 . 2 49 49 GLU CG C 13 36.370 0.20 1.000 1 . . . . B 131 GLU CG . 30687 1 499 . 2 . 2 49 49 GLU N N 15 122.500 0.20 0.730 1 . . . . B 131 GLU N . 30687 1 500 . 2 . 2 50 50 HIS H H 1 8.467 0.02 0.996 1 . . . . B 132 HIS H . 30687 1 501 . 2 . 2 50 50 HIS HA H 1 4.588 0.02 1.000 1 . . . . B 132 HIS HA . 30687 1 502 . 2 . 2 50 50 HIS HB2 H 1 3.112 0.02 0.868 2 . . . . B 132 HIS HB2 . 30687 1 503 . 2 . 2 50 50 HIS HB3 H 1 3.108 0.02 0.873 2 . . . . B 132 HIS HB3 . 30687 1 504 . 2 . 2 50 50 HIS C C 13 174.100 0.20 1.000 1 . . . . B 132 HIS C . 30687 1 505 . 2 . 2 50 50 HIS CA C 13 55.500 0.20 1.000 1 . . . . B 132 HIS CA . 30687 1 506 . 2 . 2 50 50 HIS CB C 13 29.450 0.20 0.494 1 . . . . B 132 HIS CB . 30687 1 507 . 2 . 2 50 50 HIS N N 15 120.400 0.20 0.996 1 . . . . B 132 HIS N . 30687 1 508 . 2 . 2 51 51 LEU H H 1 8.290 0.02 1.000 1 . . . . B 133 LEU H . 30687 1 509 . 2 . 2 51 51 LEU HA H 1 4.314 0.02 1.000 1 . . . . B 133 LEU HA . 30687 1 510 . 2 . 2 51 51 LEU HB2 H 1 1.515 0.02 0.597 2 . . . . B 133 LEU HB2 . 30687 1 511 . 2 . 2 51 51 LEU HB3 H 1 1.471 0.02 0.406 2 . . . . B 133 LEU HB3 . 30687 1 512 . 2 . 2 51 51 LEU C C 13 176.000 0.20 1.000 1 . . . . B 133 LEU C . 30687 1 513 . 2 . 2 51 51 LEU CA C 13 55.170 0.20 1.000 1 . . . . B 133 LEU CA . 30687 1 514 . 2 . 2 51 51 LEU CB C 13 42.360 0.20 1.000 1 . . . . B 133 LEU CB . 30687 1 515 . 2 . 2 51 51 LEU CG C 13 26.960 0.20 1.000 1 . . . . B 133 LEU CG . 30687 1 516 . 2 . 2 51 51 LEU CD1 C 13 24.650 0.20 1.000 2 . . . . B 133 LEU CD1 . 30687 1 517 . 2 . 2 51 51 LEU CD2 C 13 23.460 0.20 1.000 2 . . . . B 133 LEU CD2 . 30687 1 518 . 2 . 2 51 51 LEU N N 15 125.500 0.20 1.000 1 . . . . B 133 LEU N . 30687 1 519 . 2 . 2 52 52 ASP H H 1 8.360 0.02 1.000 1 . . . . B 134 ASP H . 30687 1 520 . 2 . 2 52 52 ASP HA H 1 4.392 0.02 1.000 1 . . . . B 134 ASP HA . 30687 1 521 . 2 . 2 52 52 ASP HB2 H 1 2.643 0.02 1.000 2 . . . . B 134 ASP HB2 . 30687 1 522 . 2 . 2 52 52 ASP HB3 H 1 2.598 0.02 0.389 2 . . . . B 134 ASP HB3 . 30687 1 523 . 2 . 2 52 52 ASP C C 13 176.600 0.20 0.948 1 . . . . B 134 ASP C . 30687 1 524 . 2 . 2 52 52 ASP CA C 13 54.900 0.20 0.604 1 . . . . B 134 ASP CA . 30687 1 525 . 2 . 2 52 52 ASP CB C 13 41.460 0.20 0.604 1 . . . . B 134 ASP CB . 30687 1 526 . 2 . 2 52 52 ASP N N 15 121.900 0.20 1.000 1 . . . . B 134 ASP N . 30687 1 527 . 2 . 2 53 53 GLY H H 1 8.291 0.02 0.948 1 . . . . B 135 GLY H . 30687 1 528 . 2 . 2 53 53 GLY HA2 H 1 3.823 0.02 1.000 2 . . . . B 135 GLY HA2 . 30687 1 529 . 2 . 2 53 53 GLY HA3 H 1 3.823 0.02 1.000 2 . . . . B 135 GLY HA3 . 30687 1 530 . 2 . 2 53 53 GLY C C 13 174.300 0.20 1.000 1 . . . . B 135 GLY C . 30687 1 531 . 2 . 2 53 53 GLY CA C 13 45.630 0.20 0.546 1 . . . . B 135 GLY CA . 30687 1 532 . 2 . 2 53 53 GLY N N 15 114.900 0.20 0.948 1 . . . . B 135 GLY N . 30687 1 533 . 2 . 2 54 54 ALA H H 1 8.213 0.02 1.000 1 . . . . B 136 ALA H . 30687 1 534 . 2 . 2 54 54 ALA HA H 1 4.238 0.02 0.646 1 . . . . B 136 ALA HA . 30687 1 535 . 2 . 2 54 54 ALA HB1 H 1 1.297 0.02 1.000 1 . . . . B 136 ALA HB1 . 30687 1 536 . 2 . 2 54 54 ALA HB2 H 1 1.297 0.02 1.000 1 . . . . B 136 ALA HB2 . 30687 1 537 . 2 . 2 54 54 ALA HB3 H 1 1.297 0.02 1.000 1 . . . . B 136 ALA HB3 . 30687 1 538 . 2 . 2 54 54 ALA C C 13 177.600 0.20 1.000 1 . . . . B 136 ALA C . 30687 1 539 . 2 . 2 54 54 ALA CA C 13 52.420 0.20 1.000 1 . . . . B 136 ALA CA . 30687 1 540 . 2 . 2 54 54 ALA CB C 13 19.570 0.20 1.000 1 . . . . B 136 ALA CB . 30687 1 541 . 2 . 2 54 54 ALA N N 15 123.800 0.20 1.000 1 . . . . B 136 ALA N . 30687 1 542 . 2 . 2 55 55 LEU H H 1 8.235 0.02 1.000 1 . . . . B 137 LEU H . 30687 1 543 . 2 . 2 55 55 LEU HA H 1 4.202 0.02 1.000 1 . . . . B 137 LEU HA . 30687 1 544 . 2 . 2 55 55 LEU HB2 H 1 1.490 0.02 0.538 2 . . . . B 137 LEU HB2 . 30687 1 545 . 2 . 2 55 55 LEU HB3 H 1 1.488 0.02 0.524 2 . . . . B 137 LEU HB3 . 30687 1 546 . 2 . 2 55 55 LEU HD11 H 1 0.787 0.02 0.567 2 . . . . B 137 LEU HD11 . 30687 1 547 . 2 . 2 55 55 LEU HD12 H 1 0.787 0.02 0.567 2 . . . . B 137 LEU HD12 . 30687 1 548 . 2 . 2 55 55 LEU HD13 H 1 0.787 0.02 0.567 2 . . . . B 137 LEU HD13 . 30687 1 549 . 2 . 2 55 55 LEU HD21 H 1 0.787 0.02 0.673 2 . . . . B 137 LEU HD21 . 30687 1 550 . 2 . 2 55 55 LEU HD22 H 1 0.787 0.02 0.673 2 . . . . B 137 LEU HD22 . 30687 1 551 . 2 . 2 55 55 LEU HD23 H 1 0.787 0.02 0.673 2 . . . . B 137 LEU HD23 . 30687 1 552 . 2 . 2 55 55 LEU C C 13 176.900 0.20 1.000 1 . . . . B 137 LEU C . 30687 1 553 . 2 . 2 55 55 LEU CA C 13 55.150 0.20 1.000 1 . . . . B 137 LEU CA . 30687 1 554 . 2 . 2 55 55 LEU CB C 13 42.270 0.20 1.000 1 . . . . B 137 LEU CB . 30687 1 555 . 2 . 2 55 55 LEU CG C 13 27.030 0.20 1.000 1 . . . . B 137 LEU CG . 30687 1 556 . 2 . 2 55 55 LEU N N 15 122.400 0.20 1.000 1 . . . . B 137 LEU N . 30687 1 557 . 2 . 2 56 56 ARG H H 1 8.022 0.02 1.000 1 . . . . B 138 ARG H . 30687 1 558 . 2 . 2 56 56 ARG HA H 1 4.215 0.02 1.000 1 . . . . B 138 ARG HA . 30687 1 559 . 2 . 2 56 56 ARG HB2 H 1 1.657 0.02 0.545 2 . . . . B 138 ARG HB2 . 30687 1 560 . 2 . 2 56 56 ARG HB3 H 1 1.618 0.02 0.446 2 . . . . B 138 ARG HB3 . 30687 1 561 . 2 . 2 56 56 ARG HG2 H 1 1.496 0.02 0.426 2 . . . . B 138 ARG HG2 . 30687 1 562 . 2 . 2 56 56 ARG HG3 H 1 1.496 0.02 0.529 2 . . . . B 138 ARG HG3 . 30687 1 563 . 2 . 2 56 56 ARG HD2 H 1 3.071 0.02 0.396 2 . . . . B 138 ARG HD2 . 30687 1 564 . 2 . 2 56 56 ARG HD3 H 1 3.071 0.02 0.798 2 . . . . B 138 ARG HD3 . 30687 1 565 . 2 . 2 56 56 ARG C C 13 174.800 0.20 1.000 1 . . . . B 138 ARG C . 30687 1 566 . 2 . 2 56 56 ARG CA C 13 55.700 0.20 1.000 1 . . . . B 138 ARG CA . 30687 1 567 . 2 . 2 56 56 ARG CB C 13 31.120 0.20 1.000 1 . . . . B 138 ARG CB . 30687 1 568 . 2 . 2 56 56 ARG CG C 13 26.980 0.20 1.000 1 . . . . B 138 ARG CG . 30687 1 569 . 2 . 2 56 56 ARG CD C 13 43.270 0.20 1.000 1 . . . . B 138 ARG CD . 30687 1 570 . 2 . 2 56 56 ARG N N 15 122.500 0.20 1.000 1 . . . . B 138 ARG N . 30687 1 571 . 2 . 2 57 57 TYR H H 1 7.639 0.02 1.000 1 . . . . B 139 TYR H . 30687 1 572 . 2 . 2 57 57 TYR HA H 1 4.284 0.02 1.000 1 . . . . B 139 TYR HA . 30687 1 573 . 2 . 2 57 57 TYR HB2 H 1 3.004 0.02 0.545 2 . . . . B 139 TYR HB2 . 30687 1 574 . 2 . 2 57 57 TYR HB3 H 1 2.762 0.02 0.446 2 . . . . B 139 TYR HB3 . 30687 1 575 . 2 . 2 57 57 TYR C C 13 180.400 0.20 1.000 1 . . . . B 139 TYR C . 30687 1 576 . 2 . 2 57 57 TYR CA C 13 59.080 0.20 1.000 1 . . . . B 139 TYR CA . 30687 1 577 . 2 . 2 57 57 TYR CB C 13 39.600 0.20 1.000 1 . . . . B 139 TYR CB . 30687 1 578 . 2 . 2 57 57 TYR N N 15 126.700 0.20 1.000 1 . . . . B 139 TYR N . 30687 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30687 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D TROSY-[1H-15N] HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height Lys3N-HN 124.171 8.506 3657702 Thr4N-HN 115.669 8.410 6904455 Ile5N-HN 122.556 8.402 15175020 Gln6N-HN 124.393 8.359 2822366 Glu7N-HN 122.003 8.217 7023349 Lys8N-HN 121.994 8.054 2843585 Glu9N-HN 122.817 8.289 6035610 Glu11N-HN 122.078 8.340 30345616 Leu12N-HN 124.546 8.196 5690927 Lys13N-HN 122.846 8.140 5660849 Asn14N-HN 119.115 8.186 4116703 Leu15N-HN 121.428 8.037 36910988 Lys16N-HN 121.873 8.203 7465201 Asp17N-HN 121.961 8.719 5131759 Asn18N-HN 118.417 8.177 17455888 Val19N-HN 120.731 8.071 30670876 Glu20N-HN 122.741 7.911 27447274 Leu21N-HN 121.411 8.027 61722608 Glu22N-HN 122.981 8.528 1938147 Arg23N-HN 124.221 8.445 5509054 Leu24N-HN 120.557 8.610 2699191 Lys25N-HN 120.854 8.066 13085149 Asn26N-HN 121.130 8.246 31940588 Glu27N-HN 122.408 8.480 14106275 Arg28N-HN 121.786 8.121 16843986 His29N-HN 116.946 7.722 1709921 Asp30N-HN 118.879 8.165 5304014 His31N-HN 118.208 8.178 15138648 Asp32N-HN 122.407 8.010 22432404 Glu33N-HN 121.796 8.456 4148209 Glu34N-HN 121.466 8.306 21918796 Ala35N-HN 123.366 8.088 22586956 Glu36N-HN 119.532 8.091 28138404 Arg37N-HN 120.081 7.781 9624454 Lys38N-HN 121.296 8.152 18045698 Ala39N-HN 122.865 7.922 20365230 Leu40N-HN 120.293 7.811 27486526 Glu41N-HN 120.695 8.080 37309864 Asp42N-HN 120.995 8.246 32463138 Lys43N-HN 121.487 8.117 14367586 Leu44N-HN 122.946 7.935 8485730 Ala45N-HN 123.828 7.912 20962584 Asp46N-HN 120.376 8.140 2226441 Lys47N-HN 121.282 7.937 24669104 Gln48N-HN 122.530 8.395 13411860 Glu49N-HN 122.506 8.389 7155198 His50N-HN 120.382 8.467 4105410 Leu51N-HN 125.520 8.290 4353170 Asp52N-HN 121.868 8.360 34116456 Gly53N-HN 114.869 8.291 8236611 Ala54N-HN 123.781 8.213 9423522 Leu55N-HN 122.400 8.235 5298916 Arg56N-HN 122.466 8.022 53682496 Tyr57N-HN 126.654 7.639 57889104 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 17 ppm . . . 4.7 . . 30687 1 2 . . N 15 N . . 26 ppm . . . 119 . . 30687 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30687 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Data Height Val2N-HN 124.293 7.883 38278860 Glu3N-HN 125.935 8.404 233714064 Phe4N-HN 122.244 8.267 199726448 Ser5N-HN 118.262 8.114 150258576 Glu6N-HN 123.470 8.364 96201040 Glu7N-HN 123.192 8.366 161534688 Cys8N-HN 115.481 7.873 91909208 Met9N-HN 117.976 9.313 32102574 His10N-HN 124.801 9.470 33005740 Ser12N-HN 122.382 8.965 24944256 Gly13N-HN 109.657 8.970 39608176 Glu14N-HN 124.218 9.526 47979712 Asn15N-HN 113.385 8.382 33368508 Tyr16N-HN 121.862 7.563 38970776 Asp17N-HN 130.742 8.676 28347246 Lys19N-HN 118.000 9.212 31967672 Ile20N-HN 123.190 7.488 36933272 Ser21N-HN 123.288 8.752 39915412 Lys22N-HN 120.064 7.090 57879848 Thr23N-HN 111.628 9.073 40631752 Met24N-HN 118.598 9.332 23187176 Ser25N-HN 115.380 7.821 32958340 Gly26N-HN 111.251 8.082 37595644 Leu27N-HN 121.188 7.129 38337704 Glu28N-HN 122.959 8.639 51754096 Cys29N-HN 126.052 8.569 28224192 Gln30N-HN 128.100 9.607 21201828 Ala31N-HN 129.112 8.666 37085064 Trp32N-HE1 131.959 11.380 44601928 Trp32N-HN 123.930 7.649 32665132 Asp33N-HN 113.826 8.725 45796904 Ser34N-HN 114.892 7.990 64614504 Gln35N-HN 124.110 8.316 35804936 Ser36N-HN 113.395 7.668 47571360 His38N-HN 123.449 8.729 44792880 Ala39N-HN 128.710 8.553 39020620 His40N-HN 121.210 9.217 40844552 Gly41N-HN 106.655 9.048 20717728 Tyr42N-HN 134.013 11.948 24382108 Ile43N-HN 119.239 7.006 41111452 Ser45N-HN 108.147 7.926 44066008 Lys46N-HN 122.637 7.686 35750632 Phe47N-HN 115.801 6.932 79188072 Asn49N-HN 115.382 8.591 41805520 Lys50N-HN 116.487 7.580 39733904 Leu52N-HN 122.309 8.811 30305388 Lys53N-HN 124.751 7.065 42560104 Lys54N-HN 118.537 8.729 37656812 Asn55N-HN 124.378 7.514 28185318 Tyr56N-HN 115.665 7.564 45849612 Cys57N-HN 119.709 9.084 36164720 Arg58N-HN 123.333 9.102 21897120 Asn59N-HN 114.088 8.835 24824580 Asp61N-HN 119.066 8.857 38197592 Arg62N-HN 115.638 8.218 39449540 Asp63N-HN 121.813 9.549 36427028 Leu64N-HN 122.154 10.785 27839308 Arg65N-HN 109.313 7.579 49888516 Trp67N-HE1 130.198 10.190 25831152 Trp67N-HN 121.708 8.668 27996260 Cys68N-HN 110.058 8.331 32126200 Phe69N-HN 120.954 7.965 21830312 Thr70N-HN 112.683 7.837 32451168 Thr71N-HN 104.597 8.004 26279820 Asp72N-HN 126.634 8.982 37696416 Asn74N-HN 114.521 8.891 52963916 Lys75N-HN 123.384 7.880 53614828 Arg76N-HN 129.482 8.758 27257714 Trp77N-HE1 132.035 9.547 50579912 Trp77N-HN 109.141 7.314 52244172 Glu78N-HN 119.809 8.579 30822024 Tyr79N-HN 119.827 7.529 28072304 Cys80N-HN 118.943 9.321 23481128 Asp81N-HN 125.166 9.663 39811656 Ile82N-HN 125.646 7.751 45746296 Arg84N-HN 122.705 8.592 58057500 Cys85N-HN 124.461 8.739 46192196 Ala86N-HN 126.840 8.656 76212824 Ala87N-HN 128.849 7.823 248787808 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 17 ppm . . . 4.7 . . 30687 2 2 . . N 15 N . . 36 ppm . . . 119 . . 30687 2 stop_ save_