data_30686 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30686 _Entry.Title ; Solution structure of AGL55-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' 30686 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. . . . 30686 2 Y. Yuan Y. . . . 30686 3 F. Castellino F. J. . . 30686 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 30686 'Plasminogen binding peptide' . 30686 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30686 spectral_peak_list 2 30686 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 220 30686 '15N chemical shifts' 52 30686 '1H chemical shifts' 333 30686 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 . 30686 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6UZ4 . 30686 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30686 _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. . . . 30686 1 2 Y. Yuan Y. . . . 30686 1 3 V. Ploplis V. A. . . 30686 1 4 F. Castellino F. J. . . 30686 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30686 _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 . . . . . . 30686 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30686 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 . . . . . . . . . . . . 30686 1 2 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 68 68 SG . . . . . . . . . . . . 30686 1 3 disulfide single . 1 . 1 CYS 57 57 SG . 1 . 1 CYS 80 80 SG . . . . . . . . . . . . 30686 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30686 _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 . 30686 1 2 . VAL . 30686 1 3 . GLU . 30686 1 4 . PHE . 30686 1 5 . SER . 30686 1 6 . GLU . 30686 1 7 . GLU . 30686 1 8 . CYS . 30686 1 9 . MET . 30686 1 10 . HIS . 30686 1 11 . GLY . 30686 1 12 . SER . 30686 1 13 . GLY . 30686 1 14 . GLU . 30686 1 15 . ASN . 30686 1 16 . TYR . 30686 1 17 . ASP . 30686 1 18 . GLY . 30686 1 19 . LYS . 30686 1 20 . ILE . 30686 1 21 . SER . 30686 1 22 . LYS . 30686 1 23 . THR . 30686 1 24 . MET . 30686 1 25 . SER . 30686 1 26 . GLY . 30686 1 27 . LEU . 30686 1 28 . GLU . 30686 1 29 . CYS . 30686 1 30 . GLN . 30686 1 31 . ALA . 30686 1 32 . TRP . 30686 1 33 . ASP . 30686 1 34 . SER . 30686 1 35 . GLN . 30686 1 36 . SER . 30686 1 37 . PRO . 30686 1 38 . HIS . 30686 1 39 . ALA . 30686 1 40 . HIS . 30686 1 41 . GLY . 30686 1 42 . TYR . 30686 1 43 . ILE . 30686 1 44 . PRO . 30686 1 45 . SER . 30686 1 46 . LYS . 30686 1 47 . PHE . 30686 1 48 . PRO . 30686 1 49 . ASN . 30686 1 50 . LYS . 30686 1 51 . ASN . 30686 1 52 . LEU . 30686 1 53 . LYS . 30686 1 54 . LYS . 30686 1 55 . ASN . 30686 1 56 . TYR . 30686 1 57 . CYS . 30686 1 58 . ARG . 30686 1 59 . ASN . 30686 1 60 . PRO . 30686 1 61 . ASP . 30686 1 62 . ARG . 30686 1 63 . ASP . 30686 1 64 . LEU . 30686 1 65 . ARG . 30686 1 66 . PRO . 30686 1 67 . TRP . 30686 1 68 . CYS . 30686 1 69 . PHE . 30686 1 70 . THR . 30686 1 71 . THR . 30686 1 72 . ASP . 30686 1 73 . PRO . 30686 1 74 . ASN . 30686 1 75 . LYS . 30686 1 76 . ARG . 30686 1 77 . TRP . 30686 1 78 . GLU . 30686 1 79 . TYR . 30686 1 80 . CYS . 30686 1 81 . ASP . 30686 1 82 . ILE . 30686 1 83 . PRO . 30686 1 84 . ARG . 30686 1 85 . CYS . 30686 1 86 . ALA . 30686 1 87 . ALA . 30686 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 30686 1 . VAL 2 2 30686 1 . GLU 3 3 30686 1 . PHE 4 4 30686 1 . SER 5 5 30686 1 . GLU 6 6 30686 1 . GLU 7 7 30686 1 . CYS 8 8 30686 1 . MET 9 9 30686 1 . HIS 10 10 30686 1 . GLY 11 11 30686 1 . SER 12 12 30686 1 . GLY 13 13 30686 1 . GLU 14 14 30686 1 . ASN 15 15 30686 1 . TYR 16 16 30686 1 . ASP 17 17 30686 1 . GLY 18 18 30686 1 . LYS 19 19 30686 1 . ILE 20 20 30686 1 . SER 21 21 30686 1 . LYS 22 22 30686 1 . THR 23 23 30686 1 . MET 24 24 30686 1 . SER 25 25 30686 1 . GLY 26 26 30686 1 . LEU 27 27 30686 1 . GLU 28 28 30686 1 . CYS 29 29 30686 1 . GLN 30 30 30686 1 . ALA 31 31 30686 1 . TRP 32 32 30686 1 . ASP 33 33 30686 1 . SER 34 34 30686 1 . GLN 35 35 30686 1 . SER 36 36 30686 1 . PRO 37 37 30686 1 . HIS 38 38 30686 1 . ALA 39 39 30686 1 . HIS 40 40 30686 1 . GLY 41 41 30686 1 . TYR 42 42 30686 1 . ILE 43 43 30686 1 . PRO 44 44 30686 1 . SER 45 45 30686 1 . LYS 46 46 30686 1 . PHE 47 47 30686 1 . PRO 48 48 30686 1 . ASN 49 49 30686 1 . LYS 50 50 30686 1 . ASN 51 51 30686 1 . LEU 52 52 30686 1 . LYS 53 53 30686 1 . LYS 54 54 30686 1 . ASN 55 55 30686 1 . TYR 56 56 30686 1 . CYS 57 57 30686 1 . ARG 58 58 30686 1 . ASN 59 59 30686 1 . PRO 60 60 30686 1 . ASP 61 61 30686 1 . ARG 62 62 30686 1 . ASP 63 63 30686 1 . LEU 64 64 30686 1 . ARG 65 65 30686 1 . PRO 66 66 30686 1 . TRP 67 67 30686 1 . CYS 68 68 30686 1 . PHE 69 69 30686 1 . THR 70 70 30686 1 . THR 71 71 30686 1 . ASP 72 72 30686 1 . PRO 73 73 30686 1 . ASN 74 74 30686 1 . LYS 75 75 30686 1 . ARG 76 76 30686 1 . TRP 77 77 30686 1 . GLU 78 78 30686 1 . TYR 79 79 30686 1 . CYS 80 80 30686 1 . ASP 81 81 30686 1 . ILE 82 82 30686 1 . PRO 83 83 30686 1 . ARG 84 84 30686 1 . CYS 85 85 30686 1 . ALA 86 86 30686 1 . ALA 87 87 30686 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30686 _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 ; GSAGLQEKERELEDLKDAEL KRLNEERHDHDKREAERKAL 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 6742.396 _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 AGL55 common 30686 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 . 30686 2 2 -1 SER . 30686 2 3 95 ALA . 30686 2 4 96 GLY . 30686 2 5 97 LEU . 30686 2 6 98 GLN . 30686 2 7 99 GLU . 30686 2 8 100 LYS . 30686 2 9 101 GLU . 30686 2 10 102 ARG . 30686 2 11 103 GLU . 30686 2 12 104 LEU . 30686 2 13 105 GLU . 30686 2 14 106 ASP . 30686 2 15 107 LEU . 30686 2 16 108 LYS . 30686 2 17 109 ASP . 30686 2 18 110 ALA . 30686 2 19 111 GLU . 30686 2 20 112 LEU . 30686 2 21 113 LYS . 30686 2 22 114 ARG . 30686 2 23 115 LEU . 30686 2 24 116 ASN . 30686 2 25 117 GLU . 30686 2 26 118 GLU . 30686 2 27 119 ARG . 30686 2 28 120 HIS . 30686 2 29 121 ASP . 30686 2 30 122 HIS . 30686 2 31 123 ASP . 30686 2 32 124 LYS . 30686 2 33 125 ARG . 30686 2 34 126 GLU . 30686 2 35 127 ALA . 30686 2 36 128 GLU . 30686 2 37 129 ARG . 30686 2 38 130 LYS . 30686 2 39 131 ALA . 30686 2 40 132 LEU . 30686 2 41 133 GLU . 30686 2 42 134 ASP . 30686 2 43 135 LYS . 30686 2 44 136 LEU . 30686 2 45 137 ALA . 30686 2 46 138 ASP . 30686 2 47 139 LYS . 30686 2 48 140 GLN . 30686 2 49 141 GLU . 30686 2 50 142 HIS . 30686 2 51 143 LEU . 30686 2 52 144 ASP . 30686 2 53 145 GLY . 30686 2 54 146 ALA . 30686 2 55 147 LEU . 30686 2 56 148 ARG . 30686 2 57 149 TYR . 30686 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 30686 2 . SER 2 2 30686 2 . ALA 3 3 30686 2 . GLY 4 4 30686 2 . LEU 5 5 30686 2 . GLN 6 6 30686 2 . GLU 7 7 30686 2 . LYS 8 8 30686 2 . GLU 9 9 30686 2 . ARG 10 10 30686 2 . GLU 11 11 30686 2 . LEU 12 12 30686 2 . GLU 13 13 30686 2 . ASP 14 14 30686 2 . LEU 15 15 30686 2 . LYS 16 16 30686 2 . ASP 17 17 30686 2 . ALA 18 18 30686 2 . GLU 19 19 30686 2 . LEU 20 20 30686 2 . LYS 21 21 30686 2 . ARG 22 22 30686 2 . LEU 23 23 30686 2 . ASN 24 24 30686 2 . GLU 25 25 30686 2 . GLU 26 26 30686 2 . ARG 27 27 30686 2 . HIS 28 28 30686 2 . ASP 29 29 30686 2 . HIS 30 30 30686 2 . ASP 31 31 30686 2 . LYS 32 32 30686 2 . ARG 33 33 30686 2 . GLU 34 34 30686 2 . ALA 35 35 30686 2 . GLU 36 36 30686 2 . ARG 37 37 30686 2 . LYS 38 38 30686 2 . ALA 39 39 30686 2 . LEU 40 40 30686 2 . GLU 41 41 30686 2 . ASP 42 42 30686 2 . LYS 43 43 30686 2 . LEU 44 44 30686 2 . ALA 45 45 30686 2 . ASP 46 46 30686 2 . LYS 47 47 30686 2 . GLN 48 48 30686 2 . GLU 49 49 30686 2 . HIS 50 50 30686 2 . LEU 51 51 30686 2 . ASP 52 52 30686 2 . GLY 53 53 30686 2 . ALA 54 54 30686 2 . LEU 55 55 30686 2 . ARG 56 56 30686 2 . TYR 57 57 30686 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 30686 _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 . 30686 1 2 2 $entity_2 . 1138874 organism . 'Streptococcus pyogenes NS88.2' 'Streptococcus pyogenes' . . Bacteria . Streptococcus pyogenes NS88.2 . . . . . . . . . . emm . 30686 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 30686 _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 . . . . . . . . . . 30686 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . plasmid . . pET15b . . . 30686 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30686 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM [U-99% 13C; U-99% 15N] AGL55, 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 AGL55 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.0 . . mM 0.1 . . . 30686 1 2 'Kringle 2' 'natural abundance' . . 2 $entity_2 . . 1.2 . . mM 0.1 . . . 30686 1 3 Bis-Tris-d19 [U-2H] . . . . . . 20 . . mM . . . . 30686 1 4 DSS 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30686 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30686 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30686 _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 AGL55, 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 AGL55 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM 0.1 . . . 30686 2 2 'Kringle 2' '[U-99% 13C; U-99% 15N]' . . 2 $entity_2 . . 1.0 . . mM 0.1 . . . 30686 2 3 Bis-Tris-d19 [U-2H] . . . . . . 20 . . mM . . . . 30686 2 4 DSS 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30686 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . ug/mL . . . . 30686 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 30686 _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 30686 1 pH 6.7 . pH 30686 1 pressure 1 . atm 30686 1 temperature 298 . K 30686 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30686 _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' . . 30686 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30686 1 . processing 30686 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30686 _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 . . 30686 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30686 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30686 _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' . . 30686 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30686 3 . 'structure calculation' 30686 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30686 _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 . . 30686 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30686 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 30686 _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 30686 _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 . . . 30686 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 30686 _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 . . . . . . . . . . . . . . . . 30686 1 2 '3D TROSY-HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 3 '3D TROSY-HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 4 '3D TROSY-HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 5 '3D TROSY-C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 6 '3D TROSY-HBHA(CBCA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 7 '3D TROSY-H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 8 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 9 '3D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 10 '2D IPAP' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 12 '3D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 1 13 '2D IPAP' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30686 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 30686 _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 . . . . . 30686 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30686 1 N 15 DSS nitrogen . . . . ppm 0 internal indirect 0.101329118 . . . . . 30686 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 30686 _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' . . . 30686 1 2 '3D TROSY-HNCO' . . . 30686 1 3 '3D TROSY-HN(CA)CO' . . . 30686 1 4 '3D TROSY-HNCACB' . . . 30686 1 5 '3D TROSY-C(CO)NH' . . . 30686 1 6 '3D TROSY-HBHA(CBCA)NH' . . . 30686 1 7 '3D TROSY-H(CCO)NH' . . . 30686 1 8 '2D NOESY' . . . 30686 1 9 '3D NOESY' . . . 30686 1 10 '2D IPAP' . . . 30686 1 11 '2D 1H-15N HSQC' . . . 30686 1 12 '3D NOESY' . . . 30686 1 13 '2D IPAP' . . . 30686 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 30686 1 'TROSY offset' 'amide protons' 1 -0.056 0.006 30686 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 HB2 H 1 3.806 0.02 0.597 2 . . . . B -1 SER HB2 . 30686 1 2 . 2 . 2 2 2 SER HB3 H 1 3.789 0.02 0.838 2 . . . . B -1 SER HB3 . 30686 1 3 . 2 . 2 2 2 SER C C 13 174.400 0.20 1.000 1 . . . . B -1 SER C . 30686 1 4 . 2 . 2 2 2 SER CA C 13 59.250 0.20 1.000 1 . . . . B -1 SER CA . 30686 1 5 . 2 . 2 2 2 SER CB C 13 63.980 0.20 1.000 1 . . . . B -1 SER CB . 30686 1 6 . 2 . 2 3 3 ALA H H 1 8.507 0.02 1.000 1 . . . . B 95 ALA H . 30686 1 7 . 2 . 2 3 3 ALA HA H 1 4.268 0.02 1.000 1 . . . . B 95 ALA HA . 30686 1 8 . 2 . 2 3 3 ALA HB1 H 1 1.351 0.02 1.000 1 . . . . B 95 ALA HB1 . 30686 1 9 . 2 . 2 3 3 ALA HB2 H 1 1.351 0.02 1.000 1 . . . . B 95 ALA HB2 . 30686 1 10 . 2 . 2 3 3 ALA HB3 H 1 1.351 0.02 1.000 1 . . . . B 95 ALA HB3 . 30686 1 11 . 2 . 2 3 3 ALA C C 13 178.200 0.20 1.000 1 . . . . B 95 ALA C . 30686 1 12 . 2 . 2 3 3 ALA CB C 13 19.110 0.20 1.000 1 . . . . B 95 ALA CB . 30686 1 13 . 2 . 2 3 3 ALA N N 15 126.875 0.20 1.000 1 . . . . B 95 ALA N . 30686 1 14 . 2 . 2 4 4 GLY H H 1 8.359 0.02 1.000 1 . . . . B 96 GLY H . 30686 1 15 . 2 . 2 4 4 GLY HA2 H 1 3.875 0.02 0.893 2 . . . . B 96 GLY HA2 . 30686 1 16 . 2 . 2 4 4 GLY HA3 H 1 3.875 0.02 0.391 2 . . . . B 96 GLY HA3 . 30686 1 17 . 2 . 2 4 4 GLY C C 13 174.500 0.20 1.000 1 . . . . B 96 GLY C . 30686 1 18 . 2 . 2 4 4 GLY CA C 13 45.410 0.20 0.734 1 . . . . B 96 GLY CA . 30686 1 19 . 2 . 2 4 4 GLY N N 15 108.820 0.20 1.000 1 . . . . B 96 GLY N . 30686 1 20 . 2 . 2 5 5 LEU H H 1 8.071 0.02 1.000 1 . . . . B 97 LEU H . 30686 1 21 . 2 . 2 5 5 LEU HA H 1 4.204 0.02 1.000 1 . . . . B 97 LEU HA . 30686 1 22 . 2 . 2 5 5 LEU HB2 H 1 1.554 0.02 0.522 2 . . . . B 97 LEU HB2 . 30686 1 23 . 2 . 2 5 5 LEU HB3 H 1 1.547 0.02 0.485 2 . . . . B 97 LEU HB3 . 30686 1 24 . 2 . 2 5 5 LEU HD11 H 1 0.808 0.02 0.596 2 . . . . B 97 LEU HD11 . 30686 1 25 . 2 . 2 5 5 LEU HD12 H 1 0.808 0.02 0.596 2 . . . . B 97 LEU HD12 . 30686 1 26 . 2 . 2 5 5 LEU HD13 H 1 0.808 0.02 0.596 2 . . . . B 97 LEU HD13 . 30686 1 27 . 2 . 2 5 5 LEU HD21 H 1 0.808 0.02 0.498 2 . . . . B 97 LEU HD21 . 30686 1 28 . 2 . 2 5 5 LEU HD22 H 1 0.808 0.02 0.498 2 . . . . B 97 LEU HD22 . 30686 1 29 . 2 . 2 5 5 LEU HD23 H 1 0.808 0.02 0.498 2 . . . . B 97 LEU HD23 . 30686 1 30 . 2 . 2 5 5 LEU C C 13 178.000 0.20 1.000 1 . . . . B 97 LEU C . 30686 1 31 . 2 . 2 5 5 LEU CA C 13 55.890 0.20 1.000 1 . . . . B 97 LEU CA . 30686 1 32 . 2 . 2 5 5 LEU CB C 13 42.360 0.20 1.000 1 . . . . B 97 LEU CB . 30686 1 33 . 2 . 2 5 5 LEU CG C 13 26.640 0.20 1.000 1 . . . . B 97 LEU CG . 30686 1 34 . 2 . 2 5 5 LEU CD1 C 13 23.480 0.20 0.895 2 . . . . B 97 LEU CD1 . 30686 1 35 . 2 . 2 5 5 LEU CD2 C 13 23.480 0.20 0.882 2 . . . . B 97 LEU CD2 . 30686 1 36 . 2 . 2 5 5 LEU N N 15 122.360 0.20 1.000 1 . . . . B 97 LEU N . 30686 1 37 . 2 . 2 6 6 GLN H H 1 8.482 0.02 1.000 1 . . . . B 98 GLN H . 30686 1 38 . 2 . 2 6 6 GLN HA H 1 4.220 0.02 1.000 1 . . . . B 98 GLN HA . 30686 1 39 . 2 . 2 6 6 GLN HB2 H 1 2.018 0.02 0.224 2 . . . . B 98 GLN HB2 . 30686 1 40 . 2 . 2 6 6 GLN HB3 H 1 1.973 0.02 0.242 2 . . . . B 98 GLN HB3 . 30686 1 41 . 2 . 2 6 6 GLN HG2 H 1 2.319 0.02 0.630 2 . . . . B 98 GLN HG2 . 30686 1 42 . 2 . 2 6 6 GLN HG3 H 1 2.319 0.02 0.422 2 . . . . B 98 GLN HG3 . 30686 1 43 . 2 . 2 6 6 GLN C C 13 176.900 0.20 1.000 1 . . . . B 98 GLN C . 30686 1 44 . 2 . 2 6 6 GLN CA C 13 56.740 0.20 1.000 1 . . . . B 98 GLN CA . 30686 1 45 . 2 . 2 6 6 GLN CB C 13 29.060 0.20 1.000 1 . . . . B 98 GLN CB . 30686 1 46 . 2 . 2 6 6 GLN CG C 13 34.030 0.20 1.000 1 . . . . B 98 GLN CG . 30686 1 47 . 2 . 2 6 6 GLN N N 15 121.242 0.20 1.000 1 . . . . B 98 GLN N . 30686 1 48 . 2 . 2 7 7 GLU H H 1 8.466 0.02 1.000 1 . . . . B 99 GLU H . 30686 1 49 . 2 . 2 7 7 GLU HA H 1 4.094 0.02 1.000 1 . . . . B 99 GLU HA . 30686 1 50 . 2 . 2 7 7 GLU HB2 H 1 2.007 0.02 0.492 2 . . . . B 99 GLU HB2 . 30686 1 51 . 2 . 2 7 7 GLU HB3 H 1 1.949 0.02 0.577 2 . . . . B 99 GLU HB3 . 30686 1 52 . 2 . 2 7 7 GLU HG2 H 1 2.221 0.02 0.502 2 . . . . B 99 GLU HG2 . 30686 1 53 . 2 . 2 7 7 GLU HG3 H 1 2.221 0.02 0.461 2 . . . . B 99 GLU HG3 . 30686 1 54 . 2 . 2 7 7 GLU C C 13 177.600 0.20 1.000 1 . . . . B 99 GLU C . 30686 1 55 . 2 . 2 7 7 GLU CA C 13 58.170 0.20 1.000 1 . . . . B 99 GLU CA . 30686 1 56 . 2 . 2 7 7 GLU CB C 13 29.930 0.20 1.000 1 . . . . B 99 GLU CB . 30686 1 57 . 2 . 2 7 7 GLU CG C 13 36.240 0.20 1.000 1 . . . . B 99 GLU CG . 30686 1 58 . 2 . 2 7 7 GLU N N 15 122.440 0.20 1.000 1 . . . . B 99 GLU N . 30686 1 59 . 2 . 2 8 8 LYS H H 1 8.245 0.02 1.000 1 . . . . B 100 LYS H . 30686 1 60 . 2 . 2 8 8 LYS HA H 1 4.146 0.02 1.000 1 . . . . B 100 LYS HA . 30686 1 61 . 2 . 2 8 8 LYS HB2 H 1 1.793 0.02 0.310 2 . . . . B 100 LYS HB2 . 30686 1 62 . 2 . 2 8 8 LYS HB3 H 1 1.792 0.02 0.483 2 . . . . B 100 LYS HB3 . 30686 1 63 . 2 . 2 8 8 LYS HG2 H 1 1.387 0.02 0.476 2 . . . . B 100 LYS HG2 . 30686 1 64 . 2 . 2 8 8 LYS HG3 H 1 1.387 0.02 0.453 2 . . . . B 100 LYS HG3 . 30686 1 65 . 2 . 2 8 8 LYS C C 13 177.900 0.20 1.000 1 . . . . B 100 LYS C . 30686 1 66 . 2 . 2 8 8 LYS CA C 13 57.650 0.20 1.000 1 . . . . B 100 LYS CA . 30686 1 67 . 2 . 2 8 8 LYS CB C 13 32.440 0.20 1.000 1 . . . . B 100 LYS CB . 30686 1 68 . 2 . 2 8 8 LYS CG C 13 24.530 0.20 1.000 1 . . . . B 100 LYS CG . 30686 1 69 . 2 . 2 8 8 LYS CD C 13 28.550 0.20 1.000 1 . . . . B 100 LYS CD . 30686 1 70 . 2 . 2 8 8 LYS CE C 13 40.930 0.20 1.000 1 . . . . B 100 LYS CE . 30686 1 71 . 2 . 2 8 8 LYS N N 15 121.548 0.20 1.000 1 . . . . B 100 LYS N . 30686 1 72 . 2 . 2 9 9 GLU H H 1 8.253 0.02 1.000 1 . . . . B 101 GLU H . 30686 1 73 . 2 . 2 9 9 GLU HA H 1 4.082 0.02 1.000 1 . . . . B 101 GLU HA . 30686 1 74 . 2 . 2 9 9 GLU HB2 H 1 2.018 0.02 0.652 2 . . . . B 101 GLU HB2 . 30686 1 75 . 2 . 2 9 9 GLU HB3 H 1 1.993 0.02 0.490 2 . . . . B 101 GLU HB3 . 30686 1 76 . 2 . 2 9 9 GLU HG2 H 1 2.250 0.02 0.581 2 . . . . B 101 GLU HG2 . 30686 1 77 . 2 . 2 9 9 GLU HG3 H 1 2.250 0.02 0.340 2 . . . . B 101 GLU HG3 . 30686 1 78 . 2 . 2 9 9 GLU C C 13 178.000 0.20 1.000 1 . . . . B 101 GLU C . 30686 1 79 . 2 . 2 9 9 GLU CA C 13 58.400 0.20 0.781 1 . . . . B 101 GLU CA . 30686 1 80 . 2 . 2 9 9 GLU CB C 13 29.700 0.20 0.889 1 . . . . B 101 GLU CB . 30686 1 81 . 2 . 2 9 9 GLU CG C 13 36.260 0.20 1.000 1 . . . . B 101 GLU CG . 30686 1 82 . 2 . 2 9 9 GLU N N 15 121.015 0.20 1.000 1 . . . . B 101 GLU N . 30686 1 83 . 2 . 2 10 10 ARG H H 1 8.103 0.02 1.000 1 . . . . B 102 ARG H . 30686 1 84 . 2 . 2 10 10 ARG HA H 1 4.219 0.02 1.000 1 . . . . B 102 ARG HA . 30686 1 85 . 2 . 2 10 10 ARG HB2 H 1 1.790 0.02 0.495 2 . . . . B 102 ARG HB2 . 30686 1 86 . 2 . 2 10 10 ARG HB3 H 1 1.710 0.02 0.484 2 . . . . B 102 ARG HB3 . 30686 1 87 . 2 . 2 10 10 ARG HG2 H 1 1.352 0.02 0.497 2 . . . . B 102 ARG HG2 . 30686 1 88 . 2 . 2 10 10 ARG HG3 H 1 1.352 0.02 0.494 2 . . . . B 102 ARG HG3 . 30686 1 89 . 2 . 2 10 10 ARG HD2 H 1 3.090 0.02 0.464 2 . . . . B 102 ARG HD2 . 30686 1 90 . 2 . 2 10 10 ARG HD3 H 1 3.090 0.02 0.464 2 . . . . B 102 ARG HD3 . 30686 1 91 . 2 . 2 10 10 ARG C C 13 176.700 0.20 1.000 1 . . . . B 102 ARG C . 30686 1 92 . 2 . 2 10 10 ARG CA C 13 57.780 0.20 1.000 1 . . . . B 102 ARG CA . 30686 1 93 . 2 . 2 10 10 ARG CB C 13 30.230 0.20 0.870 1 . . . . B 102 ARG CB . 30686 1 94 . 2 . 2 10 10 ARG CG C 13 27.020 0.20 0.870 1 . . . . B 102 ARG CG . 30686 1 95 . 2 . 2 10 10 ARG N N 15 121.591 0.20 1.000 1 . . . . B 102 ARG N . 30686 1 96 . 2 . 2 11 11 GLU H H 1 8.285 0.02 1.000 1 . . . . B 103 GLU H . 30686 1 97 . 2 . 2 11 11 GLU HA H 1 4.192 0.02 0.752 1 . . . . B 103 GLU HA . 30686 1 98 . 2 . 2 11 11 GLU HB2 H 1 1.959 0.02 0.475 2 . . . . B 103 GLU HB2 . 30686 1 99 . 2 . 2 11 11 GLU HB3 H 1 1.959 0.02 0.544 2 . . . . B 103 GLU HB3 . 30686 1 100 . 2 . 2 11 11 GLU C C 13 176.000 0.20 1.000 1 . . . . B 103 GLU C . 30686 1 101 . 2 . 2 11 11 GLU CA C 13 55.920 0.20 1.000 1 . . . . B 103 GLU CA . 30686 1 102 . 2 . 2 11 11 GLU CB C 13 29.480 0.20 1.000 1 . . . . B 103 GLU CB . 30686 1 103 . 2 . 2 11 11 GLU N N 15 121.496 0.20 1.000 1 . . . . B 103 GLU N . 30686 1 104 . 2 . 2 12 12 LEU HA H 1 4.203 0.02 1.000 1 . . . . B 104 LEU HA . 30686 1 105 . 2 . 2 12 12 LEU HB2 H 1 1.547 0.02 0.522 2 . . . . B 104 LEU HB2 . 30686 1 106 . 2 . 2 12 12 LEU HB3 H 1 1.546 0.02 0.505 2 . . . . B 104 LEU HB3 . 30686 1 107 . 2 . 2 12 12 LEU HD11 H 1 0.836 0.02 0.560 2 . . . . B 104 LEU HD11 . 30686 1 108 . 2 . 2 12 12 LEU HD12 H 1 0.836 0.02 0.560 2 . . . . B 104 LEU HD12 . 30686 1 109 . 2 . 2 12 12 LEU HD13 H 1 0.836 0.02 0.560 2 . . . . B 104 LEU HD13 . 30686 1 110 . 2 . 2 12 12 LEU HD21 H 1 0.836 0.02 0.539 2 . . . . B 104 LEU HD21 . 30686 1 111 . 2 . 2 12 12 LEU HD22 H 1 0.836 0.02 0.539 2 . . . . B 104 LEU HD22 . 30686 1 112 . 2 . 2 12 12 LEU HD23 H 1 0.836 0.02 0.539 2 . . . . B 104 LEU HD23 . 30686 1 113 . 2 . 2 12 12 LEU C C 13 177.500 0.20 1.000 1 . . . . B 104 LEU C . 30686 1 114 . 2 . 2 12 12 LEU CA C 13 56.080 0.20 1.000 1 . . . . B 104 LEU CA . 30686 1 115 . 2 . 2 12 12 LEU CB C 13 41.970 0.20 1.000 1 . . . . B 104 LEU CB . 30686 1 116 . 2 . 2 12 12 LEU CG C 13 26.700 0.20 1.000 1 . . . . B 104 LEU CG . 30686 1 117 . 2 . 2 12 12 LEU CD1 C 13 24.900 0.20 0.874 2 . . . . B 104 LEU CD1 . 30686 1 118 . 2 . 2 12 12 LEU CD2 C 13 23.600 0.20 0.880 2 . . . . B 104 LEU CD2 . 30686 1 119 . 2 . 2 13 13 GLU H H 1 8.633 0.02 1.000 1 . . . . B 105 GLU H . 30686 1 120 . 2 . 2 13 13 GLU HA H 1 4.142 0.02 1.000 1 . . . . B 105 GLU HA . 30686 1 121 . 2 . 2 13 13 GLU HB2 H 1 2.034 0.02 0.479 2 . . . . B 105 GLU HB2 . 30686 1 122 . 2 . 2 13 13 GLU HB3 H 1 1.916 0.02 0.553 2 . . . . B 105 GLU HB3 . 30686 1 123 . 2 . 2 13 13 GLU HG2 H 1 2.166 0.02 0.493 2 . . . . B 105 GLU HG2 . 30686 1 124 . 2 . 2 13 13 GLU HG3 H 1 2.166 0.02 0.447 2 . . . . B 105 GLU HG3 . 30686 1 125 . 2 . 2 13 13 GLU C C 13 176.200 0.20 1.000 1 . . . . B 105 GLU C . 30686 1 126 . 2 . 2 13 13 GLU CA C 13 57.090 0.20 1.000 1 . . . . B 105 GLU CA . 30686 1 127 . 2 . 2 13 13 GLU CB C 13 29.940 0.20 1.000 1 . . . . B 105 GLU CB . 30686 1 128 . 2 . 2 13 13 GLU CG C 13 36.290 0.20 1.000 1 . . . . B 105 GLU CG . 30686 1 129 . 2 . 2 13 13 GLU N N 15 121.315 0.20 1.000 1 . . . . B 105 GLU N . 30686 1 130 . 2 . 2 14 14 ASP H H 1 8.159 0.02 1.000 1 . . . . B 106 ASP H . 30686 1 131 . 2 . 2 14 14 ASP HA H 1 4.460 0.02 1.000 1 . . . . B 106 ASP HA . 30686 1 132 . 2 . 2 14 14 ASP HB2 H 1 2.575 0.02 0.870 2 . . . . B 106 ASP HB2 . 30686 1 133 . 2 . 2 14 14 ASP HB3 H 1 2.572 0.02 0.365 2 . . . . B 106 ASP HB3 . 30686 1 134 . 2 . 2 14 14 ASP C C 13 177.000 0.20 1.000 1 . . . . B 106 ASP C . 30686 1 135 . 2 . 2 14 14 ASP CA C 13 54.560 0.20 1.000 1 . . . . B 106 ASP CA . 30686 1 136 . 2 . 2 14 14 ASP CB C 13 42.330 0.20 1.000 1 . . . . B 106 ASP CB . 30686 1 137 . 2 . 2 14 14 ASP N N 15 121.344 0.20 1.000 1 . . . . B 106 ASP N . 30686 1 138 . 2 . 2 15 15 LEU H H 1 8.359 0.02 1.000 1 . . . . B 107 LEU H . 30686 1 139 . 2 . 2 15 15 LEU HA H 1 4.464 0.02 0.660 1 . . . . B 107 LEU HA . 30686 1 140 . 2 . 2 15 15 LEU HB2 H 1 1.872 0.02 0.318 2 . . . . B 107 LEU HB2 . 30686 1 141 . 2 . 2 15 15 LEU HB3 H 1 1.787 0.02 0.582 2 . . . . B 107 LEU HB3 . 30686 1 142 . 2 . 2 15 15 LEU HD11 H 1 1.076 0.02 0.564 2 . . . . B 107 LEU HD11 . 30686 1 143 . 2 . 2 15 15 LEU HD12 H 1 1.076 0.02 0.564 2 . . . . B 107 LEU HD12 . 30686 1 144 . 2 . 2 15 15 LEU HD13 H 1 1.076 0.02 0.564 2 . . . . B 107 LEU HD13 . 30686 1 145 . 2 . 2 15 15 LEU HD21 H 1 1.076 0.02 0.527 2 . . . . B 107 LEU HD21 . 30686 1 146 . 2 . 2 15 15 LEU HD22 H 1 1.076 0.02 0.527 2 . . . . B 107 LEU HD22 . 30686 1 147 . 2 . 2 15 15 LEU HD23 H 1 1.076 0.02 0.527 2 . . . . B 107 LEU HD23 . 30686 1 148 . 2 . 2 15 15 LEU C C 13 178.000 0.20 1.000 1 . . . . B 107 LEU C . 30686 1 149 . 2 . 2 15 15 LEU CA C 13 54.690 0.20 1.000 1 . . . . B 107 LEU CA . 30686 1 150 . 2 . 2 15 15 LEU CB C 13 41.310 0.20 1.000 1 . . . . B 107 LEU CB . 30686 1 151 . 2 . 2 15 15 LEU CG C 13 27.550 0.20 1.000 1 . . . . B 107 LEU CG . 30686 1 152 . 2 . 2 15 15 LEU N N 15 121.762 0.20 1.000 1 . . . . B 107 LEU N . 30686 1 153 . 2 . 2 16 16 LYS H H 1 7.825 0.02 1.000 1 . . . . B 108 LYS H . 30686 1 154 . 2 . 2 16 16 LYS HA H 1 4.282 0.02 1.000 1 . . . . B 108 LYS HA . 30686 1 155 . 2 . 2 16 16 LYS HB2 H 1 1.753 0.02 0.483 2 . . . . B 108 LYS HB2 . 30686 1 156 . 2 . 2 16 16 LYS HB3 H 1 1.753 0.02 0.520 2 . . . . B 108 LYS HB3 . 30686 1 157 . 2 . 2 16 16 LYS HD2 H 1 1.507 0.02 0.366 2 . . . . B 108 LYS HD2 . 30686 1 158 . 2 . 2 16 16 LYS HD3 H 1 1.507 0.02 0.339 2 . . . . B 108 LYS HD3 . 30686 1 159 . 2 . 2 16 16 LYS HE2 H 1 2.736 0.02 0.366 2 . . . . B 108 LYS HE2 . 30686 1 160 . 2 . 2 16 16 LYS HE3 H 1 2.736 0.02 0.339 2 . . . . B 108 LYS HE3 . 30686 1 161 . 2 . 2 16 16 LYS C C 13 178.600 0.20 1.000 1 . . . . B 108 LYS C . 30686 1 162 . 2 . 2 16 16 LYS CA C 13 59.470 0.20 1.000 1 . . . . B 108 LYS CA . 30686 1 163 . 2 . 2 16 16 LYS CB C 13 32.560 0.20 1.000 1 . . . . B 108 LYS CB . 30686 1 164 . 2 . 2 16 16 LYS CG C 13 24.530 0.20 1.000 1 . . . . B 108 LYS CG . 30686 1 165 . 2 . 2 16 16 LYS CD C 13 29.630 0.20 1.000 1 . . . . B 108 LYS CD . 30686 1 166 . 2 . 2 16 16 LYS N N 15 120.785 0.20 1.000 1 . . . . B 108 LYS N . 30686 1 167 . 2 . 2 17 17 ASP H H 1 8.384 0.02 1.000 1 . . . . B 109 ASP H . 30686 1 168 . 2 . 2 17 17 ASP HA H 1 4.460 0.02 1.000 1 . . . . B 109 ASP HA . 30686 1 169 . 2 . 2 17 17 ASP HB2 H 1 2.775 0.02 0.835 2 . . . . B 109 ASP HB2 . 30686 1 170 . 2 . 2 17 17 ASP HB3 H 1 2.561 0.02 0.432 2 . . . . B 109 ASP HB3 . 30686 1 171 . 2 . 2 17 17 ASP C C 13 179.400 0.20 1.000 1 . . . . B 109 ASP C . 30686 1 172 . 2 . 2 17 17 ASP CA C 13 57.690 0.20 1.000 1 . . . . B 109 ASP CA . 30686 1 173 . 2 . 2 17 17 ASP CB C 13 40.440 0.20 1.000 1 . . . . B 109 ASP CB . 30686 1 174 . 2 . 2 17 17 ASP N N 15 120.240 0.20 1.000 1 . . . . B 109 ASP N . 30686 1 175 . 2 . 2 18 18 ALA H H 1 8.006 0.02 1.000 1 . . . . B 110 ALA H . 30686 1 176 . 2 . 2 18 18 ALA HA H 1 4.129 0.02 0.596 1 . . . . B 110 ALA HA . 30686 1 177 . 2 . 2 18 18 ALA HB1 H 1 1.478 0.02 0.437 1 . . . . B 110 ALA HB1 . 30686 1 178 . 2 . 2 18 18 ALA HB2 H 1 1.478 0.02 0.437 1 . . . . B 110 ALA HB2 . 30686 1 179 . 2 . 2 18 18 ALA HB3 H 1 1.478 0.02 0.437 1 . . . . B 110 ALA HB3 . 30686 1 180 . 2 . 2 18 18 ALA C C 13 180.600 0.20 0.052 1 . . . . B 110 ALA C . 30686 1 181 . 2 . 2 18 18 ALA CA C 13 55.080 0.20 0.052 1 . . . . B 110 ALA CA . 30686 1 182 . 2 . 2 18 18 ALA CB C 13 18.090 0.20 0.449 1 . . . . B 110 ALA CB . 30686 1 183 . 2 . 2 18 18 ALA N N 15 123.845 0.20 1.000 1 . . . . B 110 ALA N . 30686 1 184 . 2 . 2 19 19 GLU H H 1 8.013 0.02 0.052 1 . . . . B 111 GLU H . 30686 1 185 . 2 . 2 19 19 GLU HA H 1 4.010 0.02 0.571 1 . . . . B 111 GLU HA . 30686 1 186 . 2 . 2 19 19 GLU HB2 H 1 2.028 0.02 0.524 2 . . . . B 111 GLU HB2 . 30686 1 187 . 2 . 2 19 19 GLU HB3 H 1 2.025 0.02 0.463 2 . . . . B 111 GLU HB3 . 30686 1 188 . 2 . 2 19 19 GLU HG2 H 1 2.264 0.02 0.250 2 . . . . B 111 GLU HG2 . 30686 1 189 . 2 . 2 19 19 GLU HG3 H 1 2.264 0.02 0.423 2 . . . . B 111 GLU HG3 . 30686 1 190 . 2 . 2 19 19 GLU C C 13 178.600 0.20 0.526 1 . . . . B 111 GLU C . 30686 1 191 . 2 . 2 19 19 GLU CA C 13 58.460 0.20 0.718 1 . . . . B 111 GLU CA . 30686 1 192 . 2 . 2 19 19 GLU CB C 13 29.850 0.20 1.000 1 . . . . B 111 GLU CB . 30686 1 193 . 2 . 2 19 19 GLU CG C 13 36.200 0.20 1.000 1 . . . . B 111 GLU CG . 30686 1 194 . 2 . 2 19 19 GLU N N 15 119.896 0.20 0.052 1 . . . . B 111 GLU N . 30686 1 195 . 2 . 2 20 20 LEU H H 1 7.973 0.02 0.526 1 . . . . B 112 LEU H . 30686 1 196 . 2 . 2 20 20 LEU HA H 1 4.155 0.02 1.000 1 . . . . B 112 LEU HA . 30686 1 197 . 2 . 2 20 20 LEU HB2 H 1 1.695 0.02 0.491 2 . . . . B 112 LEU HB2 . 30686 1 198 . 2 . 2 20 20 LEU HB3 H 1 1.665 0.02 0.549 2 . . . . B 112 LEU HB3 . 30686 1 199 . 2 . 2 20 20 LEU HD11 H 1 0.8498 0.02 0.491 2 . . . . B 112 LEU HD11 . 30686 1 200 . 2 . 2 20 20 LEU HD12 H 1 0.8498 0.02 0.549 2 . . . . B 112 LEU HD12 . 30686 1 201 . 2 . 2 20 20 LEU HD13 H 1 0.8498 0.02 0.491 2 . . . . B 112 LEU HD13 . 30686 1 202 . 2 . 2 20 20 LEU HD21 H 1 0.8498 0.02 0.549 2 . . . . B 112 LEU HD21 . 30686 1 203 . 2 . 2 20 20 LEU HD22 H 1 0.8498 0.02 0.491 2 . . . . B 112 LEU HD22 . 30686 1 204 . 2 . 2 20 20 LEU HD23 H 1 0.8498 0.02 0.549 2 . . . . B 112 LEU HD23 . 30686 1 205 . 2 . 2 20 20 LEU C C 13 179.000 0.20 1.000 1 . . . . B 112 LEU C . 30686 1 206 . 2 . 2 20 20 LEU CA C 13 57.090 0.20 1.000 1 . . . . B 112 LEU CA . 30686 1 207 . 2 . 2 20 20 LEU CB C 13 41.960 0.20 1.000 1 . . . . B 112 LEU CB . 30686 1 208 . 2 . 2 20 20 LEU CG C 13 26.770 0.20 0.406 1 . . . . B 112 LEU CG . 30686 1 209 . 2 . 2 20 20 LEU CD1 C 13 23.700 0.20 0.521 2 . . . . B 112 LEU CD1 . 30686 1 210 . 2 . 2 20 20 LEU CD2 C 13 23.700 0.20 0.417 2 . . . . B 112 LEU CD2 . 30686 1 211 . 2 . 2 20 20 LEU N N 15 121.142 0.20 0.526 1 . . . . B 112 LEU N . 30686 1 212 . 2 . 2 21 21 LYS H H 1 8.152 0.02 1.000 1 . . . . B 113 LYS H . 30686 1 213 . 2 . 2 21 21 LYS HA H 1 4.079 0.02 1.000 1 . . . . B 113 LYS HA . 30686 1 214 . 2 . 2 21 21 LYS HB2 H 1 1.807 0.02 0.464 2 . . . . B 113 LYS HB2 . 30686 1 215 . 2 . 2 21 21 LYS HB3 H 1 1.755 0.02 0.460 2 . . . . B 113 LYS HB3 . 30686 1 216 . 2 . 2 21 21 LYS HG2 H 1 1.363 0.02 0.514 2 . . . . B 113 LYS HG2 . 30686 1 217 . 2 . 2 21 21 LYS HG3 H 1 1.363 0.02 0.477 2 . . . . B 113 LYS HG3 . 30686 1 218 . 2 . 2 21 21 LYS C C 13 178.300 0.20 1.000 1 . . . . B 113 LYS C . 30686 1 219 . 2 . 2 21 21 LYS CA C 13 59.600 0.20 1.000 1 . . . . B 113 LYS CA . 30686 1 220 . 2 . 2 21 21 LYS CB C 13 32.440 0.20 1.000 1 . . . . B 113 LYS CB . 30686 1 221 . 2 . 2 21 21 LYS CG C 13 24.850 0.20 1.000 1 . . . . B 113 LYS CG . 30686 1 222 . 2 . 2 21 21 LYS CE C 13 40.920 0.20 1.000 1 . . . . B 113 LYS CE . 30686 1 223 . 2 . 2 21 21 LYS N N 15 121.345 0.20 1.000 1 . . . . B 113 LYS N . 30686 1 224 . 2 . 2 22 22 ARG H H 1 8.247 0.02 1.000 1 . . . . B 114 ARG H . 30686 1 225 . 2 . 2 22 22 ARG HA H 1 4.198 0.02 1.000 1 . . . . B 114 ARG HA . 30686 1 226 . 2 . 2 22 22 ARG HB2 H 1 1.763 0.02 0.639 2 . . . . B 114 ARG HB2 . 30686 1 227 . 2 . 2 22 22 ARG HB3 H 1 1.763 0.02 0.379 2 . . . . B 114 ARG HB3 . 30686 1 228 . 2 . 2 22 22 ARG HG2 H 1 1.377 0.02 0.520 2 . . . . B 114 ARG HG2 . 30686 1 229 . 2 . 2 22 22 ARG HG3 H 1 1.377 0.02 0.470 2 . . . . B 114 ARG HG3 . 30686 1 230 . 2 . 2 22 22 ARG HD2 H 1 3.093 0.02 0.726 2 . . . . B 114 ARG HD2 . 30686 1 231 . 2 . 2 22 22 ARG HD3 H 1 3.093 0.02 0.299 2 . . . . B 114 ARG HD3 . 30686 1 232 . 2 . 2 22 22 ARG C C 13 176.800 0.20 1.000 1 . . . . B 114 ARG C . 30686 1 233 . 2 . 2 22 22 ARG CA C 13 58.550 0.20 1.000 1 . . . . B 114 ARG CA . 30686 1 234 . 2 . 2 22 22 ARG CB C 13 29.900 0.20 1.000 1 . . . . B 114 ARG CB . 30686 1 235 . 2 . 2 22 22 ARG N N 15 120.374 0.20 1.000 1 . . . . B 114 ARG N . 30686 1 236 . 2 . 2 23 23 LEU H H 1 8.267 0.02 1.000 1 . . . . B 115 LEU H . 30686 1 237 . 2 . 2 23 23 LEU HA H 1 4.201 0.02 1.000 1 . . . . B 115 LEU HA . 30686 1 238 . 2 . 2 23 23 LEU HB2 H 1 1.569 0.02 0.506 2 . . . . B 115 LEU HB2 . 30686 1 239 . 2 . 2 23 23 LEU HB3 H 1 1.569 0.02 0.538 2 . . . . B 115 LEU HB3 . 30686 1 240 . 2 . 2 23 23 LEU HD11 H 1 0.845 0.02 0.491 2 . . . . B 115 LEU HD11 . 30686 1 241 . 2 . 2 23 23 LEU HD12 H 1 0.845 0.02 0.549 2 . . . . B 115 LEU HD12 . 30686 1 242 . 2 . 2 23 23 LEU HD13 H 1 0.845 0.02 0.491 2 . . . . B 115 LEU HD13 . 30686 1 243 . 2 . 2 23 23 LEU HD21 H 1 0.845 0.02 0.549 2 . . . . B 115 LEU HD21 . 30686 1 244 . 2 . 2 23 23 LEU HD22 H 1 0.845 0.02 0.491 2 . . . . B 115 LEU HD22 . 30686 1 245 . 2 . 2 23 23 LEU HD23 H 1 0.845 0.02 0.549 2 . . . . B 115 LEU HD23 . 30686 1 246 . 2 . 2 23 23 LEU C C 13 176.000 0.20 1.000 1 . . . . B 115 LEU C . 30686 1 247 . 2 . 2 23 23 LEU CA C 13 55.980 0.20 1.000 1 . . . . B 115 LEU CA . 30686 1 248 . 2 . 2 23 23 LEU CB C 13 42.130 0.20 1.000 1 . . . . B 115 LEU CB . 30686 1 249 . 2 . 2 23 23 LEU N N 15 121.015 0.20 1.000 1 . . . . B 115 LEU N . 30686 1 250 . 2 . 2 24 24 ASN H H 1 7.627 0.02 1.000 1 . . . . B 116 ASN H . 30686 1 251 . 2 . 2 24 24 ASN HB2 H 1 2.782 0.02 0.672 2 . . . . B 116 ASN HB2 . 30686 1 252 . 2 . 2 24 24 ASN HB3 H 1 2.782 0.02 0.657 2 . . . . B 116 ASN HB3 . 30686 1 253 . 2 . 2 24 24 ASN C C 13 178.700 0.20 0.517 1 . . . . B 116 ASN C . 30686 1 254 . 2 . 2 24 24 ASN CB C 13 40.450 0.20 0.734 1 . . . . B 116 ASN CB . 30686 1 255 . 2 . 2 24 24 ASN N N 15 119.733 0.20 1.000 1 . . . . B 116 ASN N . 30686 1 256 . 2 . 2 25 25 GLU H H 1 8.251 0.02 0.517 1 . . . . B 117 GLU H . 30686 1 257 . 2 . 2 25 25 GLU C C 13 177.300 0.20 1.000 1 . . . . B 117 GLU C . 30686 1 258 . 2 . 2 25 25 GLU CA C 13 55.700 0.20 1.000 1 . . . . B 117 GLU CA . 30686 1 259 . 2 . 2 25 25 GLU CB C 13 29.820 0.20 0.693 1 . . . . B 117 GLU CB . 30686 1 260 . 2 . 2 25 25 GLU CG C 13 36.570 0.20 0.693 1 . . . . B 117 GLU CG . 30686 1 261 . 2 . 2 25 25 GLU N N 15 120.447 0.20 0.517 1 . . . . B 117 GLU N . 30686 1 262 . 2 . 2 26 26 GLU HA H 1 4.160 0.02 0.544 1 . . . . B 118 GLU HA . 30686 1 263 . 2 . 2 26 26 GLU HB2 H 1 1.971 0.02 0.527 2 . . . . B 118 GLU HB2 . 30686 1 264 . 2 . 2 26 26 GLU HB3 H 1 1.971 0.02 0.349 2 . . . . B 118 GLU HB3 . 30686 1 265 . 2 . 2 26 26 GLU HG2 H 1 2.220 0.02 0.720 2 . . . . B 118 GLU HG2 . 30686 1 266 . 2 . 2 26 26 GLU HG3 H 1 2.220 0.02 0.570 2 . . . . B 118 GLU HG3 . 30686 1 267 . 2 . 2 26 26 GLU C C 13 179.400 0.20 0.500 1 . . . . B 118 GLU C . 30686 1 268 . 2 . 2 26 26 GLU CA C 13 59.420 0.20 0.705 1 . . . . B 118 GLU CA . 30686 1 269 . 2 . 2 26 26 GLU CB C 13 29.760 0.20 1.000 1 . . . . B 118 GLU CB . 30686 1 270 . 2 . 2 26 26 GLU CG C 13 36.310 0.20 1.000 1 . . . . B 118 GLU CG . 30686 1 271 . 2 . 2 27 27 ARG H H 1 7.953 0.02 0.500 1 . . . . B 119 ARG H . 30686 1 272 . 2 . 2 27 27 ARG HA H 1 4.209 0.02 1.000 1 . . . . B 119 ARG HA . 30686 1 273 . 2 . 2 27 27 ARG HB2 H 1 1.774 0.02 0.467 2 . . . . B 119 ARG HB2 . 30686 1 274 . 2 . 2 27 27 ARG HB3 H 1 1.719 0.02 0.489 2 . . . . B 119 ARG HB3 . 30686 1 275 . 2 . 2 27 27 ARG HG2 H 1 1.482 0.02 0.468 2 . . . . B 119 ARG HG2 . 30686 1 276 . 2 . 2 27 27 ARG HG3 H 1 1.408 0.02 0.504 2 . . . . B 119 ARG HG3 . 30686 1 277 . 2 . 2 27 27 ARG C C 13 179.800 0.20 1.000 1 . . . . B 119 ARG C . 30686 1 278 . 2 . 2 27 27 ARG CA C 13 56.480 0.20 1.000 1 . . . . B 119 ARG CA . 30686 1 279 . 2 . 2 27 27 ARG CB C 13 30.570 0.20 1.000 1 . . . . B 119 ARG CB . 30686 1 280 . 2 . 2 27 27 ARG N N 15 122.229 0.20 0.500 1 . . . . B 119 ARG N . 30686 1 281 . 2 . 2 28 28 HIS H H 1 7.816 0.02 1.000 1 . . . . B 120 HIS H . 30686 1 282 . 2 . 2 28 28 HIS HA H 1 4.356 0.02 1.000 1 . . . . B 120 HIS HA . 30686 1 283 . 2 . 2 28 28 HIS HB2 H 1 3.071 0.02 0.722 2 . . . . B 120 HIS HB2 . 30686 1 284 . 2 . 2 28 28 HIS HB3 H 1 3.071 0.02 0.861 2 . . . . B 120 HIS HB3 . 30686 1 285 . 2 . 2 28 28 HIS C C 13 177.400 0.20 1.000 1 . . . . B 120 HIS C . 30686 1 286 . 2 . 2 28 28 HIS CA C 13 59.870 0.20 1.000 1 . . . . B 120 HIS CA . 30686 1 287 . 2 . 2 28 28 HIS CB C 13 29.100 0.20 1.000 1 . . . . B 120 HIS CB . 30686 1 288 . 2 . 2 28 28 HIS N N 15 118.048 0.20 1.000 1 . . . . B 120 HIS N . 30686 1 289 . 2 . 2 29 29 ASP H H 1 8.847 0.02 1.000 1 . . . . B 121 ASP H . 30686 1 290 . 2 . 2 29 29 ASP HA H 1 4.533 0.02 1.000 1 . . . . B 121 ASP HA . 30686 1 291 . 2 . 2 29 29 ASP HB2 H 1 2.759 0.02 0.828 2 . . . . B 121 ASP HB2 . 30686 1 292 . 2 . 2 29 29 ASP HB3 H 1 2.759 0.02 0.362 2 . . . . B 121 ASP HB3 . 30686 1 293 . 2 . 2 29 29 ASP C C 13 178.100 0.20 1.000 1 . . . . B 121 ASP C . 30686 1 294 . 2 . 2 29 29 ASP CA C 13 57.410 0.20 1.000 1 . . . . B 121 ASP CA . 30686 1 295 . 2 . 2 29 29 ASP CB C 13 41.240 0.20 1.000 1 . . . . B 121 ASP CB . 30686 1 296 . 2 . 2 29 29 ASP N N 15 124.262 0.20 1.000 1 . . . . B 121 ASP N . 30686 1 297 . 2 . 2 30 30 HIS H H 1 8.393 0.02 1.000 1 . . . . B 122 HIS H . 30686 1 298 . 2 . 2 30 30 HIS HA H 1 4.472 0.02 1.000 1 . . . . B 122 HIS HA . 30686 1 299 . 2 . 2 30 30 HIS HB2 H 1 3.488 0.02 0.766 2 . . . . B 122 HIS HB2 . 30686 1 300 . 2 . 2 30 30 HIS HB3 H 1 3.352 0.02 0.848 2 . . . . B 122 HIS HB3 . 30686 1 301 . 2 . 2 30 30 HIS C C 13 177.300 0.20 1.000 1 . . . . B 122 HIS C . 30686 1 302 . 2 . 2 30 30 HIS CA C 13 54.400 0.20 1.000 1 . . . . B 122 HIS CA . 30686 1 303 . 2 . 2 30 30 HIS CB C 13 29.710 0.20 1.000 1 . . . . B 122 HIS CB . 30686 1 304 . 2 . 2 30 30 HIS N N 15 120.253 0.20 1.000 1 . . . . B 122 HIS N . 30686 1 305 . 2 . 2 31 31 ASP H H 1 7.636 0.02 1.000 1 . . . . B 123 ASP H . 30686 1 306 . 2 . 2 31 31 ASP HA H 1 4.470 0.02 1.000 1 . . . . B 123 ASP HA . 30686 1 307 . 2 . 2 31 31 ASP HB2 H 1 2.578 0.02 0.607 2 . . . . B 123 ASP HB2 . 30686 1 308 . 2 . 2 31 31 ASP HB3 H 1 2.577 0.02 0.547 2 . . . . B 123 ASP HB3 . 30686 1 309 . 2 . 2 31 31 ASP C C 13 178.900 0.20 1.000 1 . . . . B 123 ASP C . 30686 1 310 . 2 . 2 31 31 ASP CA C 13 57.100 0.20 1.000 1 . . . . B 123 ASP CA . 30686 1 311 . 2 . 2 31 31 ASP CB C 13 41.220 0.20 1.000 1 . . . . B 123 ASP CB . 30686 1 312 . 2 . 2 31 31 ASP N N 15 119.765 0.20 1.000 1 . . . . B 123 ASP N . 30686 1 313 . 2 . 2 32 32 LYS H H 1 8.176 0.02 1.000 1 . . . . B 124 LYS H . 30686 1 314 . 2 . 2 32 32 LYS HA H 1 4.175 0.02 1.000 1 . . . . B 124 LYS HA . 30686 1 315 . 2 . 2 32 32 LYS HB2 H 1 1.833 0.02 0.421 2 . . . . B 124 LYS HB2 . 30686 1 316 . 2 . 2 32 32 LYS HB3 H 1 1.729 0.02 0.497 2 . . . . B 124 LYS HB3 . 30686 1 317 . 2 . 2 32 32 LYS HG2 H 1 1.315 0.02 0.896 2 . . . . B 124 LYS HG2 . 30686 1 318 . 2 . 2 32 32 LYS HG3 H 1 1.315 0.02 0.419 2 . . . . B 124 LYS HG3 . 30686 1 319 . 2 . 2 32 32 LYS C C 13 178.700 0.20 1.000 1 . . . . B 124 LYS C . 30686 1 320 . 2 . 2 32 32 LYS CA C 13 59.350 0.20 1.000 1 . . . . B 124 LYS CA . 30686 1 321 . 2 . 2 32 32 LYS CB C 13 32.580 0.20 1.000 1 . . . . B 124 LYS CB . 30686 1 322 . 2 . 2 32 32 LYS CG C 13 24.410 0.20 0.590 1 . . . . B 124 LYS CG . 30686 1 323 . 2 . 2 32 32 LYS CD C 13 28.760 0.20 0.590 1 . . . . B 124 LYS CD . 30686 1 324 . 2 . 2 32 32 LYS CE C 13 41.510 0.20 0.590 1 . . . . B 124 LYS CE . 30686 1 325 . 2 . 2 32 32 LYS N N 15 121.835 0.20 1.000 1 . . . . B 124 LYS N . 30686 1 326 . 2 . 2 33 33 ARG H H 1 7.536 0.02 1.000 1 . . . . B 125 ARG H . 30686 1 327 . 2 . 2 33 33 ARG HA H 1 4.041 0.02 1.000 1 . . . . B 125 ARG HA . 30686 1 328 . 2 . 2 33 33 ARG HB2 H 1 1.943 0.02 0.377 2 . . . . B 125 ARG HB2 . 30686 1 329 . 2 . 2 33 33 ARG HB3 H 1 1.818 0.02 0.467 2 . . . . B 125 ARG HB3 . 30686 1 330 . 2 . 2 33 33 ARG HG2 H 1 1.621 0.02 0.460 2 . . . . B 125 ARG HG2 . 30686 1 331 . 2 . 2 33 33 ARG HG3 H 1 1.621 0.02 0.456 2 . . . . B 125 ARG HG3 . 30686 1 332 . 2 . 2 33 33 ARG HD2 H 1 3.095 0.02 0.377 2 . . . . B 125 ARG HD2 . 30686 1 333 . 2 . 2 33 33 ARG HD3 H 1 3.095 0.02 0.467 2 . . . . B 125 ARG HD3 . 30686 1 334 . 2 . 2 33 33 ARG C C 13 179.600 0.20 1.000 1 . . . . B 125 ARG C . 30686 1 335 . 2 . 2 33 33 ARG CA C 13 57.560 0.20 1.000 1 . . . . B 125 ARG CA . 30686 1 336 . 2 . 2 33 33 ARG CB C 13 30.000 0.20 0.881 1 . . . . B 125 ARG CB . 30686 1 337 . 2 . 2 33 33 ARG CG C 13 27.640 0.20 0.881 1 . . . . B 125 ARG CG . 30686 1 338 . 2 . 2 33 33 ARG CD C 13 43.260 0.20 0.881 1 . . . . B 125 ARG CD . 30686 1 339 . 2 . 2 33 33 ARG N N 15 120.522 0.20 1.000 1 . . . . B 125 ARG N . 30686 1 340 . 2 . 2 34 34 GLU H H 1 8.226 0.02 1.000 1 . . . . B 126 GLU H . 30686 1 341 . 2 . 2 34 34 GLU HA H 1 4.048 0.02 0.686 1 . . . . B 126 GLU HA . 30686 1 342 . 2 . 2 34 34 GLU HB2 H 1 2.087 0.02 0.614 2 . . . . B 126 GLU HB2 . 30686 1 343 . 2 . 2 34 34 GLU HB3 H 1 1.921 0.02 0.479 2 . . . . B 126 GLU HB3 . 30686 1 344 . 2 . 2 34 34 GLU C C 13 178.300 0.20 1.000 1 . . . . B 126 GLU C . 30686 1 345 . 2 . 2 34 34 GLU CA C 13 58.580 0.20 1.000 1 . . . . B 126 GLU CA . 30686 1 346 . 2 . 2 34 34 GLU CB C 13 29.880 0.20 0.866 1 . . . . B 126 GLU CB . 30686 1 347 . 2 . 2 34 34 GLU CG C 13 36.340 0.20 0.866 1 . . . . B 126 GLU CG . 30686 1 348 . 2 . 2 34 34 GLU N N 15 121.074 0.20 1.000 1 . . . . B 126 GLU N . 30686 1 349 . 2 . 2 35 35 ALA H H 1 7.995 0.02 1.000 1 . . . . B 127 ALA H . 30686 1 350 . 2 . 2 35 35 ALA HA H 1 4.120 0.02 1.000 1 . . . . B 127 ALA HA . 30686 1 351 . 2 . 2 35 35 ALA HB1 H 1 1.421 0.02 1.000 1 . . . . B 127 ALA HB1 . 30686 1 352 . 2 . 2 35 35 ALA HB2 H 1 1.421 0.02 1.000 1 . . . . B 127 ALA HB2 . 30686 1 353 . 2 . 2 35 35 ALA HB3 H 1 1.421 0.02 1.000 1 . . . . B 127 ALA HB3 . 30686 1 354 . 2 . 2 35 35 ALA C C 13 180.800 0.20 1.000 1 . . . . B 127 ALA C . 30686 1 355 . 2 . 2 35 35 ALA CA C 13 54.830 0.20 1.000 1 . . . . B 127 ALA CA . 30686 1 356 . 2 . 2 35 35 ALA CB C 13 18.140 0.20 1.000 1 . . . . B 127 ALA CB . 30686 1 357 . 2 . 2 35 35 ALA N N 15 122.974 0.20 1.000 1 . . . . B 127 ALA N . 30686 1 358 . 2 . 2 36 36 GLU H H 1 8.026 0.02 1.000 1 . . . . B 128 GLU H . 30686 1 359 . 2 . 2 36 36 GLU HA H 1 4.169 0.02 1.000 1 . . . . B 128 GLU HA . 30686 1 360 . 2 . 2 36 36 GLU HB2 H 1 1.975 0.02 0.471 2 . . . . B 128 GLU HB2 . 30686 1 361 . 2 . 2 36 36 GLU HB3 H 1 1.975 0.02 0.520 2 . . . . B 128 GLU HB3 . 30686 1 362 . 2 . 2 36 36 GLU HG2 H 1 2.250 0.02 0.470 2 . . . . B 128 GLU HG2 . 30686 1 363 . 2 . 2 36 36 GLU HG3 H 1 2.250 0.02 0.458 2 . . . . B 128 GLU HG3 . 30686 1 364 . 2 . 2 36 36 GLU C C 13 176.500 0.20 1.000 1 . . . . B 128 GLU C . 30686 1 365 . 2 . 2 36 36 GLU CA C 13 56.740 0.20 1.000 1 . . . . B 128 GLU CA . 30686 1 366 . 2 . 2 36 36 GLU CB C 13 29.880 0.20 1.000 1 . . . . B 128 GLU CB . 30686 1 367 . 2 . 2 36 36 GLU CG C 13 36.260 0.20 0.898 1 . . . . B 128 GLU CG . 30686 1 368 . 2 . 2 36 36 GLU N N 15 122.510 0.20 1.000 1 . . . . B 128 GLU N . 30686 1 369 . 2 . 2 37 37 ARG H H 1 7.946 0.02 1.000 1 . . . . B 129 ARG H . 30686 1 370 . 2 . 2 37 37 ARG HA H 1 4.208 0.02 1.000 1 . . . . B 129 ARG HA . 30686 1 371 . 2 . 2 37 37 ARG HB2 H 1 1.880 0.02 0.505 2 . . . . B 129 ARG HB2 . 30686 1 372 . 2 . 2 37 37 ARG HB3 H 1 1.778 0.02 0.805 2 . . . . B 129 ARG HB3 . 30686 1 373 . 2 . 2 37 37 ARG HG2 H 1 1.479 0.02 0.303 2 . . . . B 129 ARG HG2 . 30686 1 374 . 2 . 2 37 37 ARG HG3 H 1 1.479 0.02 0.300 2 . . . . B 129 ARG HG3 . 30686 1 375 . 2 . 2 37 37 ARG HD2 H 1 3.108 0.02 0.717 2 . . . . B 129 ARG HD2 . 30686 1 376 . 2 . 2 37 37 ARG HD3 H 1 3.108 0.02 0.298 2 . . . . B 129 ARG HD3 . 30686 1 377 . 2 . 2 37 37 ARG C C 13 178.700 0.20 1.000 1 . . . . B 129 ARG C . 30686 1 378 . 2 . 2 37 37 ARG CA C 13 56.480 0.20 1.000 1 . . . . B 129 ARG CA . 30686 1 379 . 2 . 2 37 37 ARG CB C 13 30.530 0.20 0.790 1 . . . . B 129 ARG CB . 30686 1 380 . 2 . 2 37 37 ARG CG C 13 27.180 0.20 0.723 1 . . . . B 129 ARG CG . 30686 1 381 . 2 . 2 37 37 ARG CD C 13 43.190 0.20 0.723 1 . . . . B 129 ARG CD . 30686 1 382 . 2 . 2 37 37 ARG N N 15 122.758 0.20 1.000 1 . . . . B 129 ARG N . 30686 1 383 . 2 . 2 38 38 LYS H H 1 8.112 0.02 1.000 1 . . . . B 130 LYS H . 30686 1 384 . 2 . 2 38 38 LYS HA H 1 4.001 0.02 1.000 1 . . . . B 130 LYS HA . 30686 1 385 . 2 . 2 38 38 LYS HB2 H 1 1.794 0.02 0.468 2 . . . . B 130 LYS HB2 . 30686 1 386 . 2 . 2 38 38 LYS HB3 H 1 1.780 0.02 0.483 2 . . . . B 130 LYS HB3 . 30686 1 387 . 2 . 2 38 38 LYS HG2 H 1 1.425 0.02 0.452 2 . . . . B 130 LYS HG2 . 30686 1 388 . 2 . 2 38 38 LYS HG3 H 1 1.425 0.02 0.492 2 . . . . B 130 LYS HG3 . 30686 1 389 . 2 . 2 38 38 LYS HE2 H 1 2.883 0.02 0.468 2 . . . . B 130 LYS HE2 . 30686 1 390 . 2 . 2 38 38 LYS HE3 H 1 2.883 0.02 0.483 2 . . . . B 130 LYS HE3 . 30686 1 391 . 2 . 2 38 38 LYS C C 13 177.900 0.20 1.000 1 . . . . B 130 LYS C . 30686 1 392 . 2 . 2 38 38 LYS CA C 13 58.580 0.20 1.000 1 . . . . B 130 LYS CA . 30686 1 393 . 2 . 2 38 38 LYS CB C 13 32.480 0.20 1.000 1 . . . . B 130 LYS CB . 30686 1 394 . 2 . 2 38 38 LYS CG C 13 24.840 0.20 1.000 1 . . . . B 130 LYS CG . 30686 1 395 . 2 . 2 38 38 LYS CD C 13 29.560 0.20 1.000 1 . . . . B 130 LYS CD . 30686 1 396 . 2 . 2 38 38 LYS CE C 13 41.020 0.20 1.000 1 . . . . B 130 LYS CE . 30686 1 397 . 2 . 2 38 38 LYS N N 15 120.634 0.20 1.000 1 . . . . B 130 LYS N . 30686 1 398 . 2 . 2 39 39 ALA H H 1 7.818 0.02 1.000 1 . . . . B 131 ALA H . 30686 1 399 . 2 . 2 39 39 ALA HA H 1 4.117 0.02 1.000 1 . . . . B 131 ALA HA . 30686 1 400 . 2 . 2 39 39 ALA HB1 H 1 1.415 0.02 1.000 1 . . . . B 131 ALA HB1 . 30686 1 401 . 2 . 2 39 39 ALA HB2 H 1 1.415 0.02 1.000 1 . . . . B 131 ALA HB2 . 30686 1 402 . 2 . 2 39 39 ALA HB3 H 1 1.415 0.02 1.000 1 . . . . B 131 ALA HB3 . 30686 1 403 . 2 . 2 39 39 ALA C C 13 179.700 0.20 1.000 1 . . . . B 131 ALA C . 30686 1 404 . 2 . 2 39 39 ALA CA C 13 54.220 0.20 1.000 1 . . . . B 131 ALA CA . 30686 1 405 . 2 . 2 39 39 ALA CB C 13 18.330 0.20 1.000 1 . . . . B 131 ALA CB . 30686 1 406 . 2 . 2 39 39 ALA N N 15 121.812 0.20 1.000 1 . . . . B 131 ALA N . 30686 1 407 . 2 . 2 40 40 LEU H H 1 7.686 0.02 1.000 1 . . . . B 132 LEU H . 30686 1 408 . 2 . 2 40 40 LEU HA H 1 4.180 0.02 1.000 1 . . . . B 132 LEU HA . 30686 1 409 . 2 . 2 40 40 LEU HB2 H 1 1.689 0.02 0.451 2 . . . . B 132 LEU HB2 . 30686 1 410 . 2 . 2 40 40 LEU HB3 H 1 1.658 0.02 0.534 2 . . . . B 132 LEU HB3 . 30686 1 411 . 2 . 2 40 40 LEU HD11 H 1 0.830 0.02 0.565 2 . . . . B 132 LEU HD11 . 30686 1 412 . 2 . 2 40 40 LEU HD12 H 1 0.830 0.02 0.565 2 . . . . B 132 LEU HD12 . 30686 1 413 . 2 . 2 40 40 LEU HD13 H 1 0.830 0.02 0.565 2 . . . . B 132 LEU HD13 . 30686 1 414 . 2 . 2 40 40 LEU HD21 H 1 0.830 0.02 0.527 2 . . . . B 132 LEU HD21 . 30686 1 415 . 2 . 2 40 40 LEU HD22 H 1 0.830 0.02 0.527 2 . . . . B 132 LEU HD22 . 30686 1 416 . 2 . 2 40 40 LEU HD23 H 1 0.830 0.02 0.527 2 . . . . B 132 LEU HD23 . 30686 1 417 . 2 . 2 40 40 LEU C C 13 178.700 0.20 1.000 1 . . . . B 132 LEU C . 30686 1 418 . 2 . 2 40 40 LEU CA C 13 56.770 0.20 1.000 1 . . . . B 132 LEU CA . 30686 1 419 . 2 . 2 40 40 LEU CB C 13 42.190 0.20 1.000 1 . . . . B 132 LEU CB . 30686 1 420 . 2 . 2 40 40 LEU CG C 13 26.960 0.20 1.000 1 . . . . B 132 LEU CG . 30686 1 421 . 2 . 2 40 40 LEU CD1 C 13 24.810 0.20 0.716 2 . . . . B 132 LEU CD1 . 30686 1 422 . 2 . 2 40 40 LEU CD2 C 13 23.660 0.20 0.716 2 . . . . B 132 LEU CD2 . 30686 1 423 . 2 . 2 40 40 LEU N N 15 119.746 0.20 1.000 1 . . . . B 132 LEU N . 30686 1 424 . 2 . 2 41 41 GLU H H 1 8.027 0.02 1.000 1 . . . . B 133 GLU H . 30686 1 425 . 2 . 2 41 41 GLU HA H 1 4.007 0.02 0.844 1 . . . . B 133 GLU HA . 30686 1 426 . 2 . 2 41 41 GLU HB2 H 1 2.014 0.02 0.471 2 . . . . B 133 GLU HB2 . 30686 1 427 . 2 . 2 41 41 GLU HB3 H 1 1.981 0.02 0.520 2 . . . . B 133 GLU HB3 . 30686 1 428 . 2 . 2 41 41 GLU HG2 H 1 2.281 0.02 0.470 2 . . . . B 133 GLU HG2 . 30686 1 429 . 2 . 2 41 41 GLU HG3 H 1 2.281 0.02 0.458 2 . . . . B 133 GLU HG3 . 30686 1 430 . 2 . 2 41 41 GLU C C 13 178.100 0.20 1.000 1 . . . . B 133 GLU C . 30686 1 431 . 2 . 2 41 41 GLU CA C 13 58.340 0.20 1.000 1 . . . . B 133 GLU CA . 30686 1 432 . 2 . 2 41 41 GLU CB C 13 29.870 0.20 1.000 1 . . . . B 133 GLU CB . 30686 1 433 . 2 . 2 41 41 GLU CG C 13 35.970 0.20 0.850 1 . . . . B 133 GLU CG . 30686 1 434 . 2 . 2 41 41 GLU N N 15 120.421 0.20 1.000 1 . . . . B 133 GLU N . 30686 1 435 . 2 . 2 42 42 ASP H H 1 8.381 0.02 1.000 1 . . . . B 134 ASP H . 30686 1 436 . 2 . 2 42 42 ASP HA H 1 4.426 0.02 0.897 1 . . . . B 134 ASP HA . 30686 1 437 . 2 . 2 42 42 ASP HB2 H 1 2.775 0.02 0.814 2 . . . . B 134 ASP HB2 . 30686 1 438 . 2 . 2 42 42 ASP HB3 H 1 2.706 0.02 0.356 2 . . . . B 134 ASP HB3 . 30686 1 439 . 2 . 2 42 42 ASP C C 13 179.200 0.20 0.508 1 . . . . B 134 ASP C . 30686 1 440 . 2 . 2 42 42 ASP CA C 13 56.700 0.20 0.850 1 . . . . B 134 ASP CA . 30686 1 441 . 2 . 2 42 42 ASP CB C 13 40.520 0.20 1.000 1 . . . . B 134 ASP CB . 30686 1 442 . 2 . 2 42 42 ASP N N 15 121.120 0.20 1.000 1 . . . . B 134 ASP N . 30686 1 443 . 2 . 2 43 43 LYS H H 1 7.938 0.02 1.000 1 . . . . B 135 LYS H . 30686 1 444 . 2 . 2 43 43 LYS HA H 1 4.209 0.02 0.867 1 . . . . B 135 LYS HA . 30686 1 445 . 2 . 2 43 43 LYS HB2 H 1 1.722 0.02 0.447 2 . . . . B 135 LYS HB2 . 30686 1 446 . 2 . 2 43 43 LYS HB3 H 1 1.722 0.02 0.544 2 . . . . B 135 LYS HB3 . 30686 1 447 . 2 . 2 43 43 LYS HG2 H 1 1.319 0.02 0.447 2 . . . . B 135 LYS HG2 . 30686 1 448 . 2 . 2 43 43 LYS HG3 H 1 1.319 0.02 0.544 2 . . . . B 135 LYS HG3 . 30686 1 449 . 2 . 2 43 43 LYS HE2 H 1 2.945 0.02 0.447 2 . . . . B 135 LYS HE2 . 30686 1 450 . 2 . 2 43 43 LYS HE3 H 1 2.945 0.02 0.544 2 . . . . B 135 LYS HE3 . 30686 1 451 . 2 . 2 43 43 LYS C C 13 176.700 0.20 1.000 1 . . . . B 135 LYS C . 30686 1 452 . 2 . 2 43 43 LYS CA C 13 56.370 0.20 1.000 1 . . . . B 135 LYS CA . 30686 1 453 . 2 . 2 43 43 LYS CB C 13 32.550 0.20 1.000 1 . . . . B 135 LYS CB . 30686 1 454 . 2 . 2 43 43 LYS CG C 13 24.300 0.20 1.000 1 . . . . B 135 LYS CG . 30686 1 455 . 2 . 2 43 43 LYS CD C 13 28.490 0.20 1.000 1 . . . . B 135 LYS CD . 30686 1 456 . 2 . 2 43 43 LYS N N 15 122.700 0.20 1.000 1 . . . . B 135 LYS N . 30686 1 457 . 2 . 2 44 44 LEU H H 1 8.163 0.02 1.000 1 . . . . B 136 LEU H . 30686 1 458 . 2 . 2 44 44 LEU HA H 1 4.223 0.02 1.000 1 . . . . B 136 LEU HA . 30686 1 459 . 2 . 2 44 44 LEU HB2 H 1 1.567 0.02 0.525 2 . . . . B 136 LEU HB2 . 30686 1 460 . 2 . 2 44 44 LEU HB3 H 1 1.548 0.02 0.510 2 . . . . B 136 LEU HB3 . 30686 1 461 . 2 . 2 44 44 LEU HD11 H 1 0.811 0.02 0.580 2 . . . . B 136 LEU HD11 . 30686 1 462 . 2 . 2 44 44 LEU HD12 H 1 0.811 0.02 0.580 2 . . . . B 136 LEU HD12 . 30686 1 463 . 2 . 2 44 44 LEU HD13 H 1 0.811 0.02 0.580 2 . . . . B 136 LEU HD13 . 30686 1 464 . 2 . 2 44 44 LEU HD21 H 1 0.811 0.02 0.443 2 . . . . B 136 LEU HD21 . 30686 1 465 . 2 . 2 44 44 LEU HD22 H 1 0.811 0.02 0.443 2 . . . . B 136 LEU HD22 . 30686 1 466 . 2 . 2 44 44 LEU HD23 H 1 0.811 0.02 0.443 2 . . . . B 136 LEU HD23 . 30686 1 467 . 2 . 2 44 44 LEU C C 13 177.400 0.20 1.000 1 . . . . B 136 LEU C . 30686 1 468 . 2 . 2 44 44 LEU CA C 13 55.320 0.20 1.000 1 . . . . B 136 LEU CA . 30686 1 469 . 2 . 2 44 44 LEU CB C 13 42.220 0.20 1.000 1 . . . . B 136 LEU CB . 30686 1 470 . 2 . 2 44 44 LEU CG C 13 26.680 0.20 1.000 1 . . . . B 136 LEU CG . 30686 1 471 . 2 . 2 44 44 LEU CD1 C 13 24.480 0.20 1.000 2 . . . . B 136 LEU CD1 . 30686 1 472 . 2 . 2 44 44 LEU CD2 C 13 23.180 0.20 1.000 2 . . . . B 136 LEU CD2 . 30686 1 473 . 2 . 2 44 44 LEU N N 15 123.198 0.20 1.000 1 . . . . B 136 LEU N . 30686 1 474 . 2 . 2 45 45 ALA H H 1 8.084 0.02 1.000 1 . . . . B 137 ALA H . 30686 1 475 . 2 . 2 45 45 ALA HA H 1 4.171 0.02 1.000 1 . . . . B 137 ALA HA . 30686 1 476 . 2 . 2 45 45 ALA HB1 H 1 1.322 0.02 1.000 1 . . . . B 137 ALA HB1 . 30686 1 477 . 2 . 2 45 45 ALA HB2 H 1 1.322 0.02 1.000 1 . . . . B 137 ALA HB2 . 30686 1 478 . 2 . 2 45 45 ALA HB3 H 1 1.322 0.02 1.000 1 . . . . B 137 ALA HB3 . 30686 1 479 . 2 . 2 45 45 ALA C C 13 177.600 0.20 1.000 1 . . . . B 137 ALA C . 30686 1 480 . 2 . 2 45 45 ALA CA C 13 52.750 0.20 1.000 1 . . . . B 137 ALA CA . 30686 1 481 . 2 . 2 45 45 ALA CB C 13 19.320 0.20 1.000 1 . . . . B 137 ALA CB . 30686 1 482 . 2 . 2 45 45 ALA N N 15 124.764 0.20 1.000 1 . . . . B 137 ALA N . 30686 1 483 . 2 . 2 46 46 ASP H H 1 8.049 0.02 1.000 1 . . . . B 138 ASP H . 30686 1 484 . 2 . 2 46 46 ASP HA H 1 4.463 0.02 0.724 1 . . . . B 138 ASP HA . 30686 1 485 . 2 . 2 46 46 ASP HB2 H 1 2.612 0.02 0.815 2 . . . . B 138 ASP HB2 . 30686 1 486 . 2 . 2 46 46 ASP HB3 H 1 2.589 0.02 0.847 2 . . . . B 138 ASP HB3 . 30686 1 487 . 2 . 2 46 46 ASP C C 13 176.400 0.20 1.000 1 . . . . B 138 ASP C . 30686 1 488 . 2 . 2 46 46 ASP CA C 13 54.600 0.20 1.000 1 . . . . B 138 ASP CA . 30686 1 489 . 2 . 2 46 46 ASP CB C 13 41.220 0.20 1.000 1 . . . . B 138 ASP CB . 30686 1 490 . 2 . 2 46 46 ASP N N 15 119.577 0.20 1.000 1 . . . . B 138 ASP N . 30686 1 491 . 2 . 2 47 47 LYS H H 1 8.097 0.02 1.000 1 . . . . B 139 LYS H . 30686 1 492 . 2 . 2 47 47 LYS HA H 1 4.094 0.02 0.511 1 . . . . B 139 LYS HA . 30686 1 493 . 2 . 2 47 47 LYS HB2 H 1 1.792 0.02 0.529 2 . . . . B 139 LYS HB2 . 30686 1 494 . 2 . 2 47 47 LYS HB3 H 1 1.792 0.02 0.419 2 . . . . B 139 LYS HB3 . 30686 1 495 . 2 . 2 47 47 LYS C C 13 177.300 0.20 0.500 1 . . . . B 139 LYS C . 30686 1 496 . 2 . 2 47 47 LYS CA C 13 56.470 0.20 0.711 1 . . . . B 139 LYS CA . 30686 1 497 . 2 . 2 47 47 LYS CB C 13 32.710 0.20 1.000 1 . . . . B 139 LYS CB . 30686 1 498 . 2 . 2 47 47 LYS N N 15 121.554 0.20 1.000 1 . . . . B 139 LYS N . 30686 1 499 . 2 . 2 48 48 GLN HA H 1 4.234 0.02 1.000 1 . . . . B 140 GLN HA . 30686 1 500 . 2 . 2 48 48 GLN HB2 H 1 1.925 0.02 0.594 2 . . . . B 140 GLN HB2 . 30686 1 501 . 2 . 2 48 48 GLN HB3 H 1 1.925 0.02 0.494 2 . . . . B 140 GLN HB3 . 30686 1 502 . 2 . 2 48 48 GLN HG2 H 1 2.258 0.02 0.502 2 . . . . B 140 GLN HG2 . 30686 1 503 . 2 . 2 48 48 GLN HG3 H 1 2.258 0.02 0.517 2 . . . . B 140 GLN HG3 . 30686 1 504 . 2 . 2 48 48 GLN C C 13 175.900 0.20 1.000 1 . . . . B 140 GLN C . 30686 1 505 . 2 . 2 48 48 GLN CA C 13 55.150 0.20 1.000 1 . . . . B 140 GLN CA . 30686 1 506 . 2 . 2 48 48 GLN CB C 13 29.570 0.20 1.000 1 . . . . B 140 GLN CB . 30686 1 507 . 2 . 2 48 48 GLN CG C 13 33.670 0.20 1.000 1 . . . . B 140 GLN CG . 30686 1 508 . 2 . 2 49 49 GLU H H 1 8.346 0.02 1.000 1 . . . . B 141 GLU H . 30686 1 509 . 2 . 2 49 49 GLU HA H 1 4.145 0.02 1.000 1 . . . . B 141 GLU HA . 30686 1 510 . 2 . 2 49 49 GLU HB2 H 1 1.851 0.02 0.505 2 . . . . B 141 GLU HB2 . 30686 1 511 . 2 . 2 49 49 GLU HB3 H 1 1.821 0.02 0.642 2 . . . . B 141 GLU HB3 . 30686 1 512 . 2 . 2 49 49 GLU HG2 H 1 2.089 0.02 0.642 2 . . . . B 141 GLU HG2 . 30686 1 513 . 2 . 2 49 49 GLU HG3 H 1 2.089 0.02 0.400 2 . . . . B 141 GLU HG3 . 30686 1 514 . 2 . 2 49 49 GLU C C 13 176.200 0.20 1.000 1 . . . . B 141 GLU C . 30686 1 515 . 2 . 2 49 49 GLU CA C 13 56.720 0.20 1.000 1 . . . . B 141 GLU CA . 30686 1 516 . 2 . 2 49 49 GLU CB C 13 30.550 0.20 1.000 1 . . . . B 141 GLU CB . 30686 1 517 . 2 . 2 49 49 GLU CG C 13 36.170 0.20 1.000 1 . . . . B 141 GLU CG . 30686 1 518 . 2 . 2 49 49 GLU N N 15 122.081 0.20 1.000 1 . . . . B 141 GLU N . 30686 1 519 . 2 . 2 50 50 HIS H H 1 8.460 0.02 1.000 1 . . . . B 142 HIS H . 30686 1 520 . 2 . 2 50 50 HIS HA H 1 4.555 0.02 1.000 1 . . . . B 142 HIS HA . 30686 1 521 . 2 . 2 50 50 HIS HB2 H 1 3.092 0.02 1.000 2 . . . . B 142 HIS HB2 . 30686 1 522 . 2 . 2 50 50 HIS HB3 H 1 3.091 0.02 1.000 2 . . . . B 142 HIS HB3 . 30686 1 523 . 2 . 2 50 50 HIS C C 13 174.200 0.20 1.000 1 . . . . B 142 HIS C . 30686 1 524 . 2 . 2 50 50 HIS CA C 13 55.450 0.20 1.000 1 . . . . B 142 HIS CA . 30686 1 525 . 2 . 2 50 50 HIS CB C 13 29.500 0.20 1.000 1 . . . . B 142 HIS CB . 30686 1 526 . 2 . 2 50 50 HIS N N 15 120.376 0.20 1.000 1 . . . . B 142 HIS N . 30686 1 527 . 2 . 2 51 51 LEU H H 1 8.292 0.02 1.000 1 . . . . B 143 LEU H . 30686 1 528 . 2 . 2 51 51 LEU HA H 1 4.299 0.02 1.000 1 . . . . B 143 LEU HA . 30686 1 529 . 2 . 2 51 51 LEU HB2 H 1 1.548 0.02 0.497 2 . . . . B 143 LEU HB2 . 30686 1 530 . 2 . 2 51 51 LEU HB3 H 1 1.519 0.02 0.481 2 . . . . B 143 LEU HB3 . 30686 1 531 . 2 . 2 51 51 LEU HD11 H 1 0.8239 0.02 0.482 2 . . . . B 143 LEU HD11 . 30686 1 532 . 2 . 2 51 51 LEU HD12 H 1 0.8239 0.02 0.482 2 . . . . B 143 LEU HD12 . 30686 1 533 . 2 . 2 51 51 LEU HD13 H 1 0.8239 0.02 0.482 2 . . . . B 143 LEU HD13 . 30686 1 534 . 2 . 2 51 51 LEU HD21 H 1 0.8239 0.02 0.715 2 . . . . B 143 LEU HD21 . 30686 1 535 . 2 . 2 51 51 LEU HD22 H 1 0.8239 0.02 0.715 2 . . . . B 143 LEU HD22 . 30686 1 536 . 2 . 2 51 51 LEU HD23 H 1 0.8239 0.02 0.715 2 . . . . B 143 LEU HD23 . 30686 1 537 . 2 . 2 51 51 LEU C C 13 176.100 0.20 1.000 1 . . . . B 143 LEU C . 30686 1 538 . 2 . 2 51 51 LEU CA C 13 55.040 0.20 1.000 1 . . . . B 143 LEU CA . 30686 1 539 . 2 . 2 51 51 LEU CB C 13 42.680 0.20 1.000 1 . . . . B 143 LEU CB . 30686 1 540 . 2 . 2 51 51 LEU CG C 13 26.630 0.20 1.000 1 . . . . B 143 LEU CG . 30686 1 541 . 2 . 2 51 51 LEU CD1 C 13 23.410 0.20 1.000 2 . . . . B 143 LEU CD1 . 30686 1 542 . 2 . 2 51 51 LEU CD2 C 13 23.410 0.20 1.000 2 . . . . B 143 LEU CD2 . 30686 1 543 . 2 . 2 51 51 LEU N N 15 125.568 0.20 1.000 1 . . . . B 143 LEU N . 30686 1 544 . 2 . 2 52 52 ASP H H 1 8.407 0.02 1.000 1 . . . . B 144 ASP H . 30686 1 545 . 2 . 2 52 52 ASP HA H 1 4.408 0.02 1.000 1 . . . . B 144 ASP HA . 30686 1 546 . 2 . 2 52 52 ASP HB2 H 1 2.646 0.02 0.898 2 . . . . B 144 ASP HB2 . 30686 1 547 . 2 . 2 52 52 ASP HB3 H 1 2.646 0.02 0.387 2 . . . . B 144 ASP HB3 . 30686 1 548 . 2 . 2 52 52 ASP C C 13 176.600 0.20 1.000 1 . . . . B 144 ASP C . 30686 1 549 . 2 . 2 52 52 ASP CA C 13 54.940 0.20 0.625 1 . . . . B 144 ASP CA . 30686 1 550 . 2 . 2 52 52 ASP CB C 13 41.240 0.20 1.000 1 . . . . B 144 ASP CB . 30686 1 551 . 2 . 2 52 52 ASP N N 15 121.702 0.20 1.000 1 . . . . B 144 ASP N . 30686 1 552 . 2 . 2 53 53 GLY H H 1 8.292 0.02 1.000 1 . . . . B 145 GLY H . 30686 1 553 . 2 . 2 53 53 GLY HA2 H 1 3.806 0.02 0.837 2 . . . . B 145 GLY HA2 . 30686 1 554 . 2 . 2 53 53 GLY HA3 H 1 3.806 0.02 0.853 2 . . . . B 145 GLY HA3 . 30686 1 555 . 2 . 2 53 53 GLY C C 13 174.300 0.20 1.000 1 . . . . B 145 GLY C . 30686 1 556 . 2 . 2 53 53 GLY CA C 13 45.670 0.20 1.000 1 . . . . B 145 GLY CA . 30686 1 557 . 2 . 2 53 53 GLY N N 15 114.857 0.20 1.000 1 . . . . B 145 GLY N . 30686 1 558 . 2 . 2 54 54 ALA H H 1 8.211 0.02 1.000 1 . . . . B 146 ALA H . 30686 1 559 . 2 . 2 54 54 ALA HA H 1 4.197 0.02 0.718 1 . . . . B 146 ALA HA . 30686 1 560 . 2 . 2 54 54 ALA HB1 H 1 1.294 0.02 1.000 1 . . . . B 146 ALA HB1 . 30686 1 561 . 2 . 2 54 54 ALA HB2 H 1 1.294 0.02 1.000 1 . . . . B 146 ALA HB2 . 30686 1 562 . 2 . 2 54 54 ALA HB3 H 1 1.294 0.02 1.000 1 . . . . B 146 ALA HB3 . 30686 1 563 . 2 . 2 54 54 ALA C C 13 177.700 0.20 1.000 1 . . . . B 146 ALA C . 30686 1 564 . 2 . 2 54 54 ALA CA C 13 52.480 0.20 1.000 1 . . . . B 146 ALA CA . 30686 1 565 . 2 . 2 54 54 ALA CB C 13 19.410 0.20 1.000 1 . . . . B 146 ALA CB . 30686 1 566 . 2 . 2 54 54 ALA N N 15 123.791 0.20 1.000 1 . . . . B 146 ALA N . 30686 1 567 . 2 . 2 55 55 LEU H H 1 8.027 0.02 1.000 1 . . . . B 147 LEU H . 30686 1 568 . 2 . 2 55 55 LEU HA H 1 4.176 0.02 1.000 1 . . . . B 147 LEU HA . 30686 1 569 . 2 . 2 55 55 LEU HB2 H 1 1.567 0.02 0.426 2 . . . . B 147 LEU HB2 . 30686 1 570 . 2 . 2 55 55 LEU HB3 H 1 1.567 0.02 0.549 2 . . . . B 147 LEU HB3 . 30686 1 571 . 2 . 2 55 55 LEU HG H 1 1.465 0.02 0.441 1 . . . . B 147 LEU HG . 30686 1 572 . 2 . 2 55 55 LEU HD11 H 1 0.7609 0.02 0.468 2 . . . . B 147 LEU HD11 . 30686 1 573 . 2 . 2 55 55 LEU HD12 H 1 0.7609 0.02 0.468 2 . . . . B 147 LEU HD12 . 30686 1 574 . 2 . 2 55 55 LEU HD13 H 1 0.7609 0.02 0.468 2 . . . . B 147 LEU HD13 . 30686 1 575 . 2 . 2 55 55 LEU HD21 H 1 0.7609 0.02 0.659 2 . . . . B 147 LEU HD21 . 30686 1 576 . 2 . 2 55 55 LEU HD22 H 1 0.7609 0.02 0.659 2 . . . . B 147 LEU HD22 . 30686 1 577 . 2 . 2 55 55 LEU HD23 H 1 0.7609 0.02 0.659 2 . . . . B 147 LEU HD23 . 30686 1 578 . 2 . 2 55 55 LEU C C 13 176.900 0.20 1.000 1 . . . . B 147 LEU C . 30686 1 579 . 2 . 2 55 55 LEU CA C 13 55.080 0.20 1.000 1 . . . . B 147 LEU CA . 30686 1 580 . 2 . 2 55 55 LEU CB C 13 42.300 0.20 1.000 1 . . . . B 147 LEU CB . 30686 1 581 . 2 . 2 55 55 LEU CG C 13 26.690 0.20 1.000 1 . . . . B 147 LEU CG . 30686 1 582 . 2 . 2 55 55 LEU CD1 C 13 25.010 0.20 0.689 2 . . . . B 147 LEU CD1 . 30686 1 583 . 2 . 2 55 55 LEU CD2 C 13 23.300 0.20 0.683 2 . . . . B 147 LEU CD2 . 30686 1 584 . 2 . 2 55 55 LEU N N 15 121.355 0.20 1.000 1 . . . . B 147 LEU N . 30686 1 585 . 2 . 2 56 56 ARG H H 1 8.020 0.02 1.000 1 . . . . B 148 ARG H . 30686 1 586 . 2 . 2 56 56 ARG HA H 1 4.250 0.02 1.000 1 . . . . B 148 ARG HA . 30686 1 587 . 2 . 2 56 56 ARG HB2 H 1 1.642 0.02 0.325 2 . . . . B 148 ARG HB2 . 30686 1 588 . 2 . 2 56 56 ARG HB3 H 1 1.641 0.02 0.543 2 . . . . B 148 ARG HB3 . 30686 1 589 . 2 . 2 56 56 ARG HG2 H 1 1.486 0.02 0.412 2 . . . . B 148 ARG HG2 . 30686 1 590 . 2 . 2 56 56 ARG HG3 H 1 1.486 0.02 0.382 2 . . . . B 148 ARG HG3 . 30686 1 591 . 2 . 2 56 56 ARG HD2 H 1 3.078 0.02 0.540 2 . . . . B 148 ARG HD2 . 30686 1 592 . 2 . 2 56 56 ARG HD3 H 1 3.078 0.02 0.750 2 . . . . B 148 ARG HD3 . 30686 1 593 . 2 . 2 56 56 ARG C C 13 174.800 0.20 1.000 1 . . . . B 148 ARG C . 30686 1 594 . 2 . 2 56 56 ARG CA C 13 55.660 0.20 1.000 1 . . . . B 148 ARG CA . 30686 1 595 . 2 . 2 56 56 ARG CB C 13 31.090 0.20 1.000 1 . . . . B 148 ARG CB . 30686 1 596 . 2 . 2 56 56 ARG CG C 13 26.720 0.20 1.000 1 . . . . B 148 ARG CG . 30686 1 597 . 2 . 2 56 56 ARG CD C 13 43.110 0.20 1.000 1 . . . . B 148 ARG CD . 30686 1 598 . 2 . 2 56 56 ARG N N 15 122.468 0.20 1.000 1 . . . . B 148 ARG N . 30686 1 599 . 2 . 2 57 57 TYR H H 1 7.640 0.02 1.000 1 . . . . B 149 TYR H . 30686 1 600 . 2 . 2 57 57 TYR HB2 H 1 2.990 0.02 0.325 2 . . . . B 149 TYR HB2 . 30686 1 601 . 2 . 2 57 57 TYR HB3 H 1 2.762 0.02 0.543 2 . . . . B 149 TYR HB3 . 30686 1 602 . 2 . 2 57 57 TYR C C 13 180.400 0.20 1.000 1 . . . . B 149 TYR C . 30686 1 603 . 2 . 2 57 57 TYR CA C 13 59.110 0.02 1.000 1 . . . . B 149 TYR CA . 30686 1 604 . 2 . 2 57 57 TYR CB C 13 39.600 0.20 1.000 1 . . . . B 149 TYR CB . 30686 1 605 . 2 . 2 57 57 TYR N N 15 126.666 0.20 1.000 1 . . . . B 149 TYR N . 30686 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 30686 _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 Val2N-HN 124.300 7.882 30473328 Glu3N-HN 125.922 8.401 197897024 Phe4N-HN 122.243 8.267 161596080 Ser5N-HN 118.233 8.116 118123184 Glu6N-HN 123.540 8.350 65069096 Glu7N-HN 123.196 8.362 135370192 Cys8N-HN 115.484 7.882 78858816 Met9N-HN 117.937 9.304 29672348 His10N-HN 124.725 9.473 30549172 Ser12N-HN 122.495 8.994 22486780 Gly13N-HN 109.751 8.994 36718664 Glu14N-HN 124.416 9.595 46578428 Asn15N-HN 113.473 8.371 34446652 Tyr16N-HN 121.838 7.554 35622148 Asp17N-HN 130.800 8.677 25947334 Lys19N-HN 117.998 9.213 27198784 Ile20N-HN 123.210 7.496 33635960 Ser21N-HN 123.224 8.749 34193980 Lys22N-HN 120.115 7.085 51581112 Thr23N-HN 111.696 9.091 37155240 Met24N-HN 118.557 9.360 19496060 Ser25N-HN 114.068 7.687 32188534 Gly26N-HN 111.253 8.080 33485276 Leu27N-HN 121.155 7.124 33567744 Glu28N-HN 123.050 8.646 44069192 Cys29N-HN 126.002 8.573 24283016 Gln30N-HN 128.133 9.589 19617682 Ala31N-HN 129.071 8.660 35236576 Trp32N-HE1 131.883 11.361 38568052 Trp32N-HN 123.924 7.647 31458248 Asp33N-HN 114.237 8.870 20891858 Ser34N-HN 114.924 7.988 59978608 Gln35N-HN 124.090 8.311 33068344 Ser36N-HN 113.311 7.622 51065920 His38N-HN 123.948 8.739 31543488 Ala39N-HN 128.621 8.535 35960872 His40N-HN 121.747 9.256 35265636 Gly41N-HN 106.562 8.971 19277020 Tyr42N-HN 133.940 12.000 21195412 Ile43N-HN 119.456 7.094 39314928 Ser45N-HN 108.227 7.947 42769080 Lys46N-HN 122.765 7.714 33664432 Phe47N-HN 115.299 6.933 50337632 Asn49N-HN 115.036 8.652 18933704 Lys50N-HN 116.331 7.591 37539468 Asn51N-HN 115.248 7.798 34111776 Leu52N-HN 122.015 8.803 28554438 Lys53N-HN 124.963 7.059 40893176 Lys54N-HN 118.556 8.742 34899576 Asn55N-HN 124.392 7.507 26960698 Tyr56N-HN 115.669 7.570 40077020 Cys57N-HN 119.683 9.067 34283736 Arg58N-HN 123.362 9.113 18682444 Asn59N-HN 113.788 8.719 44591416 Asp61N-HN 120.273 8.889 35190472 Arg62N-HN 118.024 8.899 31864160 Asp63N-HN 120.901 9.305 33725952 Leu64N-HN 122.552 11.084 23709844 Arg65N-HN 109.656 7.615 44487592 Trp67N-HE1 129.872 10.109 27756072 Trp67N-HN 121.910 8.642 23636988 Cys68N-HN 110.109 8.334 27474488 Phe69N-HN 120.976 7.965 19097656 Thr70N-HN 112.733 7.799 30058152 Thr71N-HN 104.441 8.001 24329924 Asp72N-HN 126.611 8.989 34758736 Asn74N-HN 114.490 8.907 51295624 Lys75N-HN 123.649 7.919 48604300 Arg76N-HN 129.734 8.769 25008112 Trp77N-HE1 132.559 9.380 38896240 Trp77N-HN 109.348 7.374 44501096 Glu78N-HN 120.291 8.608 25421228 Tyr79N-HN 119.762 7.351 26164538 Cys80N-HN 118.966 9.286 18659614 Asp81N-HN 125.203 9.661 35171192 Ile82N-HN 125.600 7.729 39256080 Arg84N-HN 122.675 8.588 53875236 Cys85N-HN 124.505 8.740 39367096 Ala86N-HN 126.832 8.654 65391828 Ala87N-HN 128.868 7.820 217507936 ; 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 . . 30686 1 2 . . N 15 N . . 26 ppm . . . 119 . . 30686 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 30686 _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 Ala3N-HN 126.875 8.507 9640397 Gly4N-HN 108.820 8.359 29002480 Leu5N-HN 122.360 8.071 58479980 Gln6N-HN 121.242 8.482 47762788 Glu7N-HN 122.440 8.466 45674928 Lys8N-HN 121.548 8.245 43760084 Glu9N-HN 121.015 8.253 50330300 Arg10N-HN 121.591 8.103 64381296 Glu11N-HN 121.496 8.285 7398476 Glu13N-HN 121.315 8.633 3463510 Asp14N-HN 121.344 8.159 20631166 Leu15N-HN 121.762 8.359 57654048 Lys16N-HN 120.785 7.825 15204136 Asp17N-HN 120.240 8.384 32232280 Ala18N-HN 123.845 8.006 41450872 Glu19N-HN 119.896 8.013 19568828 Leu20N-HN 121.142 7.973 33653592 Lys21N-HN 121.345 8.152 28945948 Arg22N-HN 120.374 8.247 7224258 Leu23N-HN 121.015 8.267 35511796 Asn24N-HN 119.733 7.627 10831781 Glu25N-HN 120.447 8.251 10064681 Arg27N-HN 122.229 7.953 16065353 His28N-HN 118.048 7.816 9500684 Asp29N-HN 124.262 8.847 6886396 His30N-HN 120.253 8.393 36267944 Asp31N-HN 119.765 7.636 11816011 Lys32N-HN 121.835 8.176 23319262 Arg33N-HN 120.522 7.536 15704289 Glu34N-HN 121.074 8.226 14211430 Ala35N-HN 122.974 7.995 21425408 Glu36N-HN 122.510 8.026 67718968 Arg37N-HN 122.758 7.946 14393152 Lys38N-HN 120.634 8.112 20093836 Ala39N-HN 121.812 7.818 23194280 Leu40N-HN 119.746 7.686 24108082 Glu41N-HN 120.421 8.027 26620998 Asp42N-HN 121.120 8.381 26484722 Lys43N-HN 122.728 7.938 9812997 Leu44N-HN 123.198 8.163 4562501 Ala45N-HN 124.764 8.084 3868708 Asp46N-HN 119.577 8.049 33436442 Lys47N-HN 121.554 8.097 44471344 Glu49N-HN 122.081 8.346 42115468 His50N-HN 120.376 8.460 4358644 Leu51N-HN 125.568 8.292 4088812 Asp52N-HN 121.702 8.407 9158673 Gly53N-HN 114.857 8.292 7408226 Ala54N-HN 123.791 8.211 7664780 Leu55N-HN 121.355 8.027 72810312 Arg56N-HN 122.468 8.020 53699656 Tyr57N-HN 126.666 7.640 85218184 ; 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 . . 30686 2 2 . . N 15 N . . 36 ppm . . . 119 . . 30686 2 stop_ save_