data_34743 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34743 _Entry.Title ; NMR structure of holo-acp ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-26 _Entry.Accession_date 2022-07-26 _Entry.Last_release_date 2022-08-23 _Entry.Original_release_date 2022-08-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 S. Collin S. . . . 34743 2 K. Weissman K. J. . . 34743 3 B. Chagot B. . . . 34743 4 A. Gruez A. . . . 34743 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Acyl carrier protein' . 34743 TRANSFERASE . 34743 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34743 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 349 34743 '15N chemical shifts' 94 34743 '1H chemical shifts' 581 34743 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 . . 2023-03-14 . original BMRB . 34743 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8AIG 'BMRB Entry Tracking System' 34743 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34743 _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 ; NMR structure of holo-acp ; _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 S. Collin S. . . . 34743 1 2 K. Weissman K. J. . . 34743 1 3 B. Chagot B. . . . 34743 1 4 A. Gruez A. . . . 34743 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34743 _Assembly.ID 1 _Assembly.Name 'Hybrid polyketide synthase-non ribosomal peptide synthetase' _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 unit_1 1 $entity_1 A A yes . . . . . . 34743 1 2 unit_2 2 $entity_PNS B A no . . . . . . 34743 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34743 _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 ; GPGSAAADDGRRAELADRVS RTVADTIGRPAGSIGGHTSL ESMGLDSVMIRALASRLSAE VAPVGPEMLFGLRDLDELVD HLVAAR ; _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 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8863.971 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -4 GLY . 34743 1 2 -3 PRO . 34743 1 3 -2 GLY . 34743 1 4 -1 SER . 34743 1 5 1078 ALA . 34743 1 6 1079 ALA . 34743 1 7 1080 ALA . 34743 1 8 1081 ASP . 34743 1 9 1082 ASP . 34743 1 10 1083 GLY . 34743 1 11 1084 ARG . 34743 1 12 1085 ARG . 34743 1 13 1086 ALA . 34743 1 14 1087 GLU . 34743 1 15 1088 LEU . 34743 1 16 1089 ALA . 34743 1 17 1090 ASP . 34743 1 18 1091 ARG . 34743 1 19 1092 VAL . 34743 1 20 1093 SER . 34743 1 21 1094 ARG . 34743 1 22 1095 THR . 34743 1 23 1096 VAL . 34743 1 24 1097 ALA . 34743 1 25 1098 ASP . 34743 1 26 1099 THR . 34743 1 27 1100 ILE . 34743 1 28 1101 GLY . 34743 1 29 1102 ARG . 34743 1 30 1103 PRO . 34743 1 31 1104 ALA . 34743 1 32 1105 GLY . 34743 1 33 1106 SER . 34743 1 34 1107 ILE . 34743 1 35 1108 GLY . 34743 1 36 1109 GLY . 34743 1 37 1110 HIS . 34743 1 38 1111 THR . 34743 1 39 1112 SER . 34743 1 40 1113 LEU . 34743 1 41 1114 GLU . 34743 1 42 1115 SER . 34743 1 43 1116 MET . 34743 1 44 1117 GLY . 34743 1 45 1118 LEU . 34743 1 46 1119 ASP . 34743 1 47 1120 SER . 34743 1 48 1121 VAL . 34743 1 49 1122 MET . 34743 1 50 1123 ILE . 34743 1 51 1124 ARG . 34743 1 52 1125 ALA . 34743 1 53 1126 LEU . 34743 1 54 1127 ALA . 34743 1 55 1128 SER . 34743 1 56 1129 ARG . 34743 1 57 1130 LEU . 34743 1 58 1131 SER . 34743 1 59 1132 ALA . 34743 1 60 1133 GLU . 34743 1 61 1134 VAL . 34743 1 62 1135 ALA . 34743 1 63 1136 PRO . 34743 1 64 1137 VAL . 34743 1 65 1138 GLY . 34743 1 66 1139 PRO . 34743 1 67 1140 GLU . 34743 1 68 1141 MET . 34743 1 69 1142 LEU . 34743 1 70 1143 PHE . 34743 1 71 1144 GLY . 34743 1 72 1145 LEU . 34743 1 73 1146 ARG . 34743 1 74 1147 ASP . 34743 1 75 1148 LEU . 34743 1 76 1149 ASP . 34743 1 77 1150 GLU . 34743 1 78 1151 LEU . 34743 1 79 1152 VAL . 34743 1 80 1153 ASP . 34743 1 81 1154 HIS . 34743 1 82 1155 LEU . 34743 1 83 1156 VAL . 34743 1 84 1157 ALA . 34743 1 85 1158 ALA . 34743 1 86 1159 ARG . 34743 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34743 1 . PRO 2 2 34743 1 . GLY 3 3 34743 1 . SER 4 4 34743 1 . ALA 5 5 34743 1 . ALA 6 6 34743 1 . ALA 7 7 34743 1 . ASP 8 8 34743 1 . ASP 9 9 34743 1 . GLY 10 10 34743 1 . ARG 11 11 34743 1 . ARG 12 12 34743 1 . ALA 13 13 34743 1 . GLU 14 14 34743 1 . LEU 15 15 34743 1 . ALA 16 16 34743 1 . ASP 17 17 34743 1 . ARG 18 18 34743 1 . VAL 19 19 34743 1 . SER 20 20 34743 1 . ARG 21 21 34743 1 . THR 22 22 34743 1 . VAL 23 23 34743 1 . ALA 24 24 34743 1 . ASP 25 25 34743 1 . THR 26 26 34743 1 . ILE 27 27 34743 1 . GLY 28 28 34743 1 . ARG 29 29 34743 1 . PRO 30 30 34743 1 . ALA 31 31 34743 1 . GLY 32 32 34743 1 . SER 33 33 34743 1 . ILE 34 34 34743 1 . GLY 35 35 34743 1 . GLY 36 36 34743 1 . HIS 37 37 34743 1 . THR 38 38 34743 1 . SER 39 39 34743 1 . LEU 40 40 34743 1 . GLU 41 41 34743 1 . SER 42 42 34743 1 . MET 43 43 34743 1 . GLY 44 44 34743 1 . LEU 45 45 34743 1 . ASP 46 46 34743 1 . SER 47 47 34743 1 . VAL 48 48 34743 1 . MET 49 49 34743 1 . ILE 50 50 34743 1 . ARG 51 51 34743 1 . ALA 52 52 34743 1 . LEU 53 53 34743 1 . ALA 54 54 34743 1 . SER 55 55 34743 1 . ARG 56 56 34743 1 . LEU 57 57 34743 1 . SER 58 58 34743 1 . ALA 59 59 34743 1 . GLU 60 60 34743 1 . VAL 61 61 34743 1 . ALA 62 62 34743 1 . PRO 63 63 34743 1 . VAL 64 64 34743 1 . GLY 65 65 34743 1 . PRO 66 66 34743 1 . GLU 67 67 34743 1 . MET 68 68 34743 1 . LEU 69 69 34743 1 . PHE 70 70 34743 1 . GLY 71 71 34743 1 . LEU 72 72 34743 1 . ARG 73 73 34743 1 . ASP 74 74 34743 1 . LEU 75 75 34743 1 . ASP 76 76 34743 1 . GLU 77 77 34743 1 . LEU 78 78 34743 1 . VAL 79 79 34743 1 . ASP 80 80 34743 1 . HIS 81 81 34743 1 . LEU 82 82 34743 1 . VAL 83 83 34743 1 . ALA 84 84 34743 1 . ALA 85 85 34743 1 . ARG 86 86 34743 1 stop_ save_ save_entity_PNS _Entity.Sf_category entity _Entity.Sf_framecode entity_PNS _Entity.Entry_ID 34743 _Entity.ID 2 _Entity.BMRB_code PNS _Entity.Name entity_PNS _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID PNS _Entity.Nonpolymer_comp_label $chem_comp_PNS _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 358.348 _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 4'-PHOSPHOPANTETHEINE BMRB 34743 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4'-PHOSPHOPANTETHEINE BMRB 34743 2 PNS 'Three letter code' 34743 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PNS $chem_comp_PNS 34743 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 34743 _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 . 1961 organism . 'Streptomyces virginiae' 'Streptomyces virginiae' . . Bacteria . Streptomyces virginiae . . . . . . . . . . . virG . 34743 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 34743 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34743 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 34743 _Chem_comp.ID PNS _Chem_comp.Provenance PDB _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PNS _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 34743 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34743 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 34743 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 34743 PNS ; InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 ; InChI InChI 1.03 34743 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 34743 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 34743 PNS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 34743 PNS '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34743 PNS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O23 O23 O23 O23 . O . . N 0 . . . 1 N N . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 34743 PNS P24 P24 P24 P24 . P . . N 0 . . . 1 N N . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 34743 PNS O25 O25 O25 O25 . O . . N 0 . . . 1 N N . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 34743 PNS O26 O26 O26 O26 . O . . N 0 . . . 1 N N . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 34743 PNS O27 O27 O27 O27 . O . . N 0 . . . 1 N N . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 34743 PNS C28 C28 C28 C28 . C . . N 0 . . . 1 N N . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 34743 PNS C29 C29 C29 C29 . C . . N 0 . . . 1 N N . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 34743 PNS C30 C30 C30 C30 . C . . N 0 . . . 1 N N . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 34743 PNS C31 C31 C31 C31 . C . . N 0 . . . 1 N N . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 34743 PNS C32 C32 C32 C32 . C . . R 0 . . . 1 N N . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 34743 PNS O33 O33 O33 O33 . O . . N 0 . . . 1 N N . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 34743 PNS C34 C34 C34 C34 . C . . N 0 . . . 1 N N . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 34743 PNS O35 O35 O35 O35 . O . . N 0 . . . 1 N N . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 34743 PNS N36 N36 N36 N36 . N . . N 0 . . . 1 N N . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 34743 PNS C37 C37 C37 C37 . C . . N 0 . . . 1 N N . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 34743 PNS C38 C38 C38 C38 . C . . N 0 . . . 1 N N . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 34743 PNS C39 C39 C39 C39 . C . . N 0 . . . 1 N N . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 34743 PNS O40 O40 O40 O40 . O . . N 0 . . . 1 N N . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 34743 PNS N41 N41 N41 N41 . N . . N 0 . . . 1 N N . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 34743 PNS C42 C42 C42 C42 . C . . N 0 . . . 1 N N . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 34743 PNS C43 C43 C43 C43 . C . . N 0 . . . 1 N N . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 34743 PNS S44 S44 S44 S44 . S . . N 0 . . . 1 N N . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 34743 PNS HOP1 HOP1 HOP1 1HOP . H . . N 0 . . . 0 N N . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 34743 PNS HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 34743 PNS H282 H282 H282 2H28 . H . . N 0 . . . 0 N N . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 34743 PNS H281 H281 H281 1H28 . H . . N 0 . . . 0 N N . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 34743 PNS H303 H303 H303 3H30 . H . . N 0 . . . 0 N N . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 34743 PNS H302 H302 H302 2H30 . H . . N 0 . . . 0 N N . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 34743 PNS H301 H301 H301 1H30 . H . . N 0 . . . 0 N N . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 34743 PNS H313 H313 H313 3H31 . H . . N 0 . . . 0 N N . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 34743 PNS H312 H312 H312 2H31 . H . . N 0 . . . 0 N N . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 34743 PNS H311 H311 H311 1H31 . H . . N 0 . . . 0 N N . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 34743 PNS H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 34743 PNS H33 H33 H33 H33 . H . . N 0 . . . 1 N N . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 34743 PNS H36 H36 H36 H36 . H . . N 0 . . . 1 N N . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 34743 PNS H372 H372 H372 2H37 . H . . N 0 . . . 0 N N . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 34743 PNS H371 H371 H371 1H37 . H . . N 0 . . . 0 N N . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 34743 PNS H382 H382 H382 2H38 . H . . N 0 . . . 0 N N . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 34743 PNS H381 H381 H381 1H38 . H . . N 0 . . . 0 N N . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 34743 PNS H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 34743 PNS H422 H422 H422 2H42 . H . . N 0 . . . 0 N N . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 34743 PNS H421 H421 H421 1H42 . H . . N 0 . . . 0 N N . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 34743 PNS H431 H431 H431 1H43 . H . . N 0 . . . 0 N N . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 34743 PNS H432 H432 H432 2H43 . H . . N 0 . . . 0 N N . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 34743 PNS H44 H44 H44 H44 . H . . N 0 . . . 1 N N . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 34743 PNS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O23 P24 N N 1 . 34743 PNS 2 . SING O23 HOP1 N N 2 . 34743 PNS 3 . SING P24 O25 N N 3 . 34743 PNS 4 . DOUB P24 O26 N N 4 . 34743 PNS 5 . SING P24 O27 N N 5 . 34743 PNS 6 . SING O25 HOP2 N N 6 . 34743 PNS 7 . SING O27 C28 N N 7 . 34743 PNS 8 . SING C28 C29 N N 8 . 34743 PNS 9 . SING C28 H282 N N 9 . 34743 PNS 10 . SING C28 H281 N N 10 . 34743 PNS 11 . SING C29 C30 N N 11 . 34743 PNS 12 . SING C29 C31 N N 12 . 34743 PNS 13 . SING C29 C32 N N 13 . 34743 PNS 14 . SING C30 H303 N N 14 . 34743 PNS 15 . SING C30 H302 N N 15 . 34743 PNS 16 . SING C30 H301 N N 16 . 34743 PNS 17 . SING C31 H313 N N 17 . 34743 PNS 18 . SING C31 H312 N N 18 . 34743 PNS 19 . SING C31 H311 N N 19 . 34743 PNS 20 . SING C32 O33 N N 20 . 34743 PNS 21 . SING C32 C34 N N 21 . 34743 PNS 22 . SING C32 H32 N N 22 . 34743 PNS 23 . SING O33 H33 N N 23 . 34743 PNS 24 . DOUB C34 O35 N N 24 . 34743 PNS 25 . SING C34 N36 N N 25 . 34743 PNS 26 . SING N36 C37 N N 26 . 34743 PNS 27 . SING N36 H36 N N 27 . 34743 PNS 28 . SING C37 C38 N N 28 . 34743 PNS 29 . SING C37 H372 N N 29 . 34743 PNS 30 . SING C37 H371 N N 30 . 34743 PNS 31 . SING C38 C39 N N 31 . 34743 PNS 32 . SING C38 H382 N N 32 . 34743 PNS 33 . SING C38 H381 N N 33 . 34743 PNS 34 . DOUB C39 O40 N N 34 . 34743 PNS 35 . SING C39 N41 N N 35 . 34743 PNS 36 . SING N41 C42 N N 36 . 34743 PNS 37 . SING N41 H41 N N 37 . 34743 PNS 38 . SING C42 C43 N N 38 . 34743 PNS 39 . SING C42 H422 N N 39 . 34743 PNS 40 . SING C42 H421 N N 40 . 34743 PNS 41 . SING C43 S44 N N 41 . 34743 PNS 42 . SING C43 H431 N N 42 . 34743 PNS 43 . SING C43 H432 N N 43 . 34743 PNS 44 . SING S44 H44 N N 44 . 34743 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34743 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-100% 13C; U-100% 15N] virginiamycin ACP6, 100 mM sodium phosphate, 0.5 mM TCEP, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'virginiamycin ACP6' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.0 . . mM . . . . 34743 1 2 'sodium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 34743 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34743 _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' 0.1 . M 34743 1 pH 6.5 . pH 34743 1 pressure 1 . atm 34743 1 temperature 298 . K 34743 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34743 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34743 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34743 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34743 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34743 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34743 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34743 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee W, Tonelli M, Markley JL' . . 34743 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34743 3 'peak picking' . 34743 3 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 34743 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34743 _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 III' . 600 . . . 34743 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 34743 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 2 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 5 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 6 '3D CCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 8 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 9 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 11 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 12 '2D 1H-1H(C12,N14) NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 1 13 '2D 1H(C12,N14)-1H(C12,N14) NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34743 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 34743 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34743 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34743 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34743 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 34743 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34743 1 2 '3D HNHA' . . . 34743 1 3 '3D HNCA' . . . 34743 1 4 '3D 1H-15N NOESY' . . . 34743 1 5 '3D 1H-13C NOESY' . . . 34743 1 6 '3D CCH-TOCSY' . . . 34743 1 7 '3D HCCH-TOCSY' . . . 34743 1 8 '3D HNCO' . . . 34743 1 9 '3D HNCACB' . . . 34743 1 10 '2D 1H-13C HSQC' . . . 34743 1 11 '3D 1H-13C NOESY aromatic' . . . 34743 1 12 '2D 1H-1H(C12,N14) NOESY' . . . 34743 1 13 '2D 1H(C12,N14)-1H(C12,N14) NOESY' . . . 34743 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.984 0.000 . 2 . . . . A -4 GLY HA2 . 34743 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.984 0.000 . 2 . . . . A -4 GLY HA3 . 34743 1 3 . 1 . 1 1 1 GLY CA C 13 43.256 0.000 . 1 . . . . A -4 GLY CA . 34743 1 4 . 1 . 1 2 2 PRO HA H 1 4.480 0.001 . 1 . . . . A -3 PRO HA . 34743 1 5 . 1 . 1 2 2 PRO HB2 H 1 1.998 0.005 . 2 . . . . A -3 PRO HB2 . 34743 1 6 . 1 . 1 2 2 PRO HB3 H 1 2.307 0.002 . 2 . . . . A -3 PRO HB3 . 34743 1 7 . 1 . 1 2 2 PRO HG2 H 1 2.035 0.003 . 2 . . . . A -3 PRO HG2 . 34743 1 8 . 1 . 1 2 2 PRO HG3 H 1 2.035 0.003 . 2 . . . . A -3 PRO HG3 . 34743 1 9 . 1 . 1 2 2 PRO HD2 H 1 3.571 0.001 . 2 . . . . A -3 PRO HD2 . 34743 1 10 . 1 . 1 2 2 PRO HD3 H 1 3.596 0.002 . 2 . . . . A -3 PRO HD3 . 34743 1 11 . 1 . 1 2 2 PRO C C 13 177.565 0.000 . 1 . . . . A -3 PRO C . 34743 1 12 . 1 . 1 2 2 PRO CA C 13 63.357 0.100 . 1 . . . . A -3 PRO CA . 34743 1 13 . 1 . 1 2 2 PRO CB C 13 32.056 0.067 . 1 . . . . A -3 PRO CB . 34743 1 14 . 1 . 1 2 2 PRO CG C 13 26.980 0.044 . 1 . . . . A -3 PRO CG . 34743 1 15 . 1 . 1 2 2 PRO CD C 13 49.548 0.023 . 1 . . . . A -3 PRO CD . 34743 1 16 . 1 . 1 3 3 GLY H H 1 8.692 0.006 . 1 . . . . A -2 GLY H . 34743 1 17 . 1 . 1 3 3 GLY HA2 H 1 3.986 0.006 . 2 . . . . A -2 GLY HA2 . 34743 1 18 . 1 . 1 3 3 GLY HA3 H 1 3.986 0.006 . 2 . . . . A -2 GLY HA3 . 34743 1 19 . 1 . 1 3 3 GLY C C 13 174.334 0.000 . 1 . . . . A -2 GLY C . 34743 1 20 . 1 . 1 3 3 GLY CA C 13 45.259 0.125 . 1 . . . . A -2 GLY CA . 34743 1 21 . 1 . 1 3 3 GLY N N 15 110.109 0.011 . 1 . . . . A -2 GLY N . 34743 1 22 . 1 . 1 4 4 SER H H 1 8.200 0.003 . 1 . . . . A -1 SER H . 34743 1 23 . 1 . 1 4 4 SER HA H 1 4.443 0.006 . 1 . . . . A -1 SER HA . 34743 1 24 . 1 . 1 4 4 SER HB2 H 1 3.868 0.004 . 2 . . . . A -1 SER HB2 . 34743 1 25 . 1 . 1 4 4 SER HB3 H 1 3.868 0.004 . 2 . . . . A -1 SER HB3 . 34743 1 26 . 1 . 1 4 4 SER C C 13 174.438 0.000 . 1 . . . . A -1 SER C . 34743 1 27 . 1 . 1 4 4 SER CA C 13 58.339 0.126 . 1 . . . . A -1 SER CA . 34743 1 28 . 1 . 1 4 4 SER CB C 13 63.843 0.085 . 1 . . . . A -1 SER CB . 34743 1 29 . 1 . 1 4 4 SER N N 15 115.784 0.010 . 1 . . . . A -1 SER N . 34743 1 30 . 1 . 1 5 5 ALA H H 1 8.447 0.005 . 1 . . . . A 1078 ALA H . 34743 1 31 . 1 . 1 5 5 ALA HA H 1 4.335 0.001 . 1 . . . . A 1078 ALA HA . 34743 1 32 . 1 . 1 5 5 ALA HB1 H 1 1.394 0.000 . 1 . . . . A 1078 ALA HB1 . 34743 1 33 . 1 . 1 5 5 ALA HB2 H 1 1.394 0.000 . 1 . . . . A 1078 ALA HB2 . 34743 1 34 . 1 . 1 5 5 ALA HB3 H 1 1.394 0.000 . 1 . . . . A 1078 ALA HB3 . 34743 1 35 . 1 . 1 5 5 ALA C C 13 177.667 0.000 . 1 . . . . A 1078 ALA C . 34743 1 36 . 1 . 1 5 5 ALA CA C 13 52.640 0.134 . 1 . . . . A 1078 ALA CA . 34743 1 37 . 1 . 1 5 5 ALA CB C 13 19.161 0.034 . 1 . . . . A 1078 ALA CB . 34743 1 38 . 1 . 1 5 5 ALA N N 15 126.231 0.022 . 1 . . . . A 1078 ALA N . 34743 1 39 . 1 . 1 6 6 ALA H H 1 8.285 0.000 . 1 . . . . A 1079 ALA H . 34743 1 40 . 1 . 1 6 6 ALA HA H 1 4.276 0.000 . 1 . . . . A 1079 ALA HA . 34743 1 41 . 1 . 1 6 6 ALA HB1 H 1 1.392 0.000 . 1 . . . . A 1079 ALA HB1 . 34743 1 42 . 1 . 1 6 6 ALA HB2 H 1 1.392 0.000 . 1 . . . . A 1079 ALA HB2 . 34743 1 43 . 1 . 1 6 6 ALA HB3 H 1 1.392 0.000 . 1 . . . . A 1079 ALA HB3 . 34743 1 44 . 1 . 1 6 6 ALA C C 13 177.975 0.000 . 1 . . . . A 1079 ALA C . 34743 1 45 . 1 . 1 6 6 ALA CA C 13 52.680 0.000 . 1 . . . . A 1079 ALA CA . 34743 1 46 . 1 . 1 6 6 ALA CB C 13 19.092 0.000 . 1 . . . . A 1079 ALA CB . 34743 1 47 . 1 . 1 6 6 ALA N N 15 122.891 0.000 . 1 . . . . A 1079 ALA N . 34743 1 48 . 1 . 1 7 7 ALA H H 1 8.276 0.008 . 1 . . . . A 1080 ALA H . 34743 1 49 . 1 . 1 7 7 ALA HA H 1 4.269 0.000 . 1 . . . . A 1080 ALA HA . 34743 1 50 . 1 . 1 7 7 ALA HB1 H 1 1.388 0.000 . 1 . . . . A 1080 ALA HB1 . 34743 1 51 . 1 . 1 7 7 ALA HB2 H 1 1.388 0.000 . 1 . . . . A 1080 ALA HB2 . 34743 1 52 . 1 . 1 7 7 ALA HB3 H 1 1.388 0.000 . 1 . . . . A 1080 ALA HB3 . 34743 1 53 . 1 . 1 7 7 ALA C C 13 177.873 0.000 . 1 . . . . A 1080 ALA C . 34743 1 54 . 1 . 1 7 7 ALA CA C 13 52.878 0.000 . 1 . . . . A 1080 ALA CA . 34743 1 55 . 1 . 1 7 7 ALA CB C 13 19.151 0.019 . 1 . . . . A 1080 ALA CB . 34743 1 56 . 1 . 1 7 7 ALA N N 15 123.096 0.041 . 1 . . . . A 1080 ALA N . 34743 1 57 . 1 . 1 8 8 ASP H H 1 8.248 0.004 . 1 . . . . A 1081 ASP H . 34743 1 58 . 1 . 1 8 8 ASP HA H 1 4.609 0.001 . 1 . . . . A 1081 ASP HA . 34743 1 59 . 1 . 1 8 8 ASP HB2 H 1 2.713 0.004 . 2 . . . . A 1081 ASP HB2 . 34743 1 60 . 1 . 1 8 8 ASP HB3 H 1 2.713 0.004 . 2 . . . . A 1081 ASP HB3 . 34743 1 61 . 1 . 1 8 8 ASP C C 13 176.567 0.000 . 1 . . . . A 1081 ASP C . 34743 1 62 . 1 . 1 8 8 ASP CA C 13 54.421 0.146 . 1 . . . . A 1081 ASP CA . 34743 1 63 . 1 . 1 8 8 ASP CB C 13 41.185 0.094 . 1 . . . . A 1081 ASP CB . 34743 1 64 . 1 . 1 8 8 ASP N N 15 119.484 0.007 . 1 . . . . A 1081 ASP N . 34743 1 65 . 1 . 1 9 9 ASP H H 1 8.303 0.004 . 1 . . . . A 1082 ASP H . 34743 1 66 . 1 . 1 9 9 ASP HA H 1 4.523 0.007 . 1 . . . . A 1082 ASP HA . 34743 1 67 . 1 . 1 9 9 ASP HB2 H 1 2.704 0.007 . 2 . . . . A 1082 ASP HB2 . 34743 1 68 . 1 . 1 9 9 ASP HB3 H 1 2.783 0.001 . 2 . . . . A 1082 ASP HB3 . 34743 1 69 . 1 . 1 9 9 ASP C C 13 177.830 0.000 . 1 . . . . A 1082 ASP C . 34743 1 70 . 1 . 1 9 9 ASP CA C 13 54.939 0.061 . 1 . . . . A 1082 ASP CA . 34743 1 71 . 1 . 1 9 9 ASP CB C 13 40.801 0.170 . 1 . . . . A 1082 ASP CB . 34743 1 72 . 1 . 1 9 9 ASP N N 15 121.561 0.009 . 1 . . . . A 1082 ASP N . 34743 1 73 . 1 . 1 10 10 GLY H H 1 8.561 0.000 . 1 . . . . A 1083 GLY H . 34743 1 74 . 1 . 1 10 10 GLY HA2 H 1 3.952 0.001 . 2 . . . . A 1083 GLY HA2 . 34743 1 75 . 1 . 1 10 10 GLY HA3 H 1 4.030 0.000 . 2 . . . . A 1083 GLY HA3 . 34743 1 76 . 1 . 1 10 10 GLY C C 13 175.860 0.000 . 1 . . . . A 1083 GLY C . 34743 1 77 . 1 . 1 10 10 GLY CA C 13 46.296 0.040 . 1 . . . . A 1083 GLY CA . 34743 1 78 . 1 . 1 10 10 GLY N N 15 109.689 0.000 . 1 . . . . A 1083 GLY N . 34743 1 79 . 1 . 1 11 11 ARG H H 1 8.131 0.001 . 1 . . . . A 1084 ARG H . 34743 1 80 . 1 . 1 11 11 ARG HA H 1 4.185 0.004 . 1 . . . . A 1084 ARG HA . 34743 1 81 . 1 . 1 11 11 ARG HB2 H 1 1.886 0.000 . 2 . . . . A 1084 ARG HB2 . 34743 1 82 . 1 . 1 11 11 ARG HB3 H 1 1.943 0.000 . 2 . . . . A 1084 ARG HB3 . 34743 1 83 . 1 . 1 11 11 ARG HG2 H 1 1.723 0.002 . 2 . . . . A 1084 ARG HG2 . 34743 1 84 . 1 . 1 11 11 ARG HG3 H 1 1.628 0.001 . 2 . . . . A 1084 ARG HG3 . 34743 1 85 . 1 . 1 11 11 ARG HD2 H 1 3.251 0.002 . 2 . . . . A 1084 ARG HD2 . 34743 1 86 . 1 . 1 11 11 ARG HD3 H 1 3.251 0.002 . 2 . . . . A 1084 ARG HD3 . 34743 1 87 . 1 . 1 11 11 ARG HE H 1 7.483 0.000 . 1 . . . . A 1084 ARG HE . 34743 1 88 . 1 . 1 11 11 ARG C C 13 178.643 0.000 . 1 . . . . A 1084 ARG C . 34743 1 89 . 1 . 1 11 11 ARG CA C 13 58.618 0.079 . 1 . . . . A 1084 ARG CA . 34743 1 90 . 1 . 1 11 11 ARG CB C 13 29.954 0.079 . 1 . . . . A 1084 ARG CB . 34743 1 91 . 1 . 1 11 11 ARG CG C 13 27.382 0.053 . 1 . . . . A 1084 ARG CG . 34743 1 92 . 1 . 1 11 11 ARG CD C 13 43.351 0.053 . 1 . . . . A 1084 ARG CD . 34743 1 93 . 1 . 1 11 11 ARG N N 15 121.528 0.040 . 1 . . . . A 1084 ARG N . 34743 1 94 . 1 . 1 11 11 ARG NE N 15 84.687 0.000 . 1 . . . . A 1084 ARG NE . 34743 1 95 . 1 . 1 12 12 ARG H H 1 8.486 0.004 . 1 . . . . A 1085 ARG H . 34743 1 96 . 1 . 1 12 12 ARG HA H 1 3.723 0.002 . 1 . . . . A 1085 ARG HA . 34743 1 97 . 1 . 1 12 12 ARG HB2 H 1 1.773 0.004 . 2 . . . . A 1085 ARG HB2 . 34743 1 98 . 1 . 1 12 12 ARG HB3 H 1 1.911 0.001 . 2 . . . . A 1085 ARG HB3 . 34743 1 99 . 1 . 1 12 12 ARG HG2 H 1 1.429 0.002 . 2 . . . . A 1085 ARG HG2 . 34743 1 100 . 1 . 1 12 12 ARG HG3 H 1 1.680 0.001 . 2 . . . . A 1085 ARG HG3 . 34743 1 101 . 1 . 1 12 12 ARG HD2 H 1 3.161 0.002 . 2 . . . . A 1085 ARG HD2 . 34743 1 102 . 1 . 1 12 12 ARG HD3 H 1 3.161 0.002 . 2 . . . . A 1085 ARG HD3 . 34743 1 103 . 1 . 1 12 12 ARG HE H 1 7.661 0.000 . 1 . . . . A 1085 ARG HE . 34743 1 104 . 1 . 1 12 12 ARG C C 13 177.501 0.000 . 1 . . . . A 1085 ARG C . 34743 1 105 . 1 . 1 12 12 ARG CA C 13 60.204 0.071 . 1 . . . . A 1085 ARG CA . 34743 1 106 . 1 . 1 12 12 ARG CB C 13 29.241 0.047 . 1 . . . . A 1085 ARG CB . 34743 1 107 . 1 . 1 12 12 ARG CG C 13 28.218 0.052 . 1 . . . . A 1085 ARG CG . 34743 1 108 . 1 . 1 12 12 ARG CD C 13 42.866 0.017 . 1 . . . . A 1085 ARG CD . 34743 1 109 . 1 . 1 12 12 ARG N N 15 120.834 0.012 . 1 . . . . A 1085 ARG N . 34743 1 110 . 1 . 1 12 12 ARG NE N 15 84.885 0.000 . 1 . . . . A 1085 ARG NE . 34743 1 111 . 1 . 1 13 13 ALA H H 1 8.162 0.003 . 1 . . . . A 1086 ALA H . 34743 1 112 . 1 . 1 13 13 ALA HA H 1 4.088 0.002 . 1 . . . . A 1086 ALA HA . 34743 1 113 . 1 . 1 13 13 ALA HB1 H 1 1.449 0.002 . 1 . . . . A 1086 ALA HB1 . 34743 1 114 . 1 . 1 13 13 ALA HB2 H 1 1.449 0.002 . 1 . . . . A 1086 ALA HB2 . 34743 1 115 . 1 . 1 13 13 ALA HB3 H 1 1.449 0.002 . 1 . . . . A 1086 ALA HB3 . 34743 1 116 . 1 . 1 13 13 ALA C C 13 180.558 0.000 . 1 . . . . A 1086 ALA C . 34743 1 117 . 1 . 1 13 13 ALA CA C 13 55.098 0.090 . 1 . . . . A 1086 ALA CA . 34743 1 118 . 1 . 1 13 13 ALA CB C 13 17.938 0.129 . 1 . . . . A 1086 ALA CB . 34743 1 119 . 1 . 1 13 13 ALA N N 15 120.593 0.021 . 1 . . . . A 1086 ALA N . 34743 1 120 . 1 . 1 14 14 GLU H H 1 7.886 0.001 . 1 . . . . A 1087 GLU H . 34743 1 121 . 1 . 1 14 14 GLU HA H 1 4.127 0.002 . 1 . . . . A 1087 GLU HA . 34743 1 122 . 1 . 1 14 14 GLU HB2 H 1 2.127 0.002 . 2 . . . . A 1087 GLU HB2 . 34743 1 123 . 1 . 1 14 14 GLU HB3 H 1 2.127 0.002 . 2 . . . . A 1087 GLU HB3 . 34743 1 124 . 1 . 1 14 14 GLU HG2 H 1 2.240 0.003 . 2 . . . . A 1087 GLU HG2 . 34743 1 125 . 1 . 1 14 14 GLU HG3 H 1 2.433 0.001 . 2 . . . . A 1087 GLU HG3 . 34743 1 126 . 1 . 1 14 14 GLU C C 13 179.133 0.000 . 1 . . . . A 1087 GLU C . 34743 1 127 . 1 . 1 14 14 GLU CA C 13 59.163 0.026 . 1 . . . . A 1087 GLU CA . 34743 1 128 . 1 . 1 14 14 GLU CB C 13 29.364 0.040 . 1 . . . . A 1087 GLU CB . 34743 1 129 . 1 . 1 14 14 GLU CG C 13 36.039 0.119 . 1 . . . . A 1087 GLU CG . 34743 1 130 . 1 . 1 14 14 GLU N N 15 118.909 0.059 . 1 . . . . A 1087 GLU N . 34743 1 131 . 1 . 1 15 15 LEU H H 1 7.929 0.002 . 1 . . . . A 1088 LEU H . 34743 1 132 . 1 . 1 15 15 LEU HA H 1 4.060 0.010 . 1 . . . . A 1088 LEU HA . 34743 1 133 . 1 . 1 15 15 LEU HB2 H 1 1.565 0.001 . 2 . . . . A 1088 LEU HB2 . 34743 1 134 . 1 . 1 15 15 LEU HB3 H 1 1.823 0.000 . 2 . . . . A 1088 LEU HB3 . 34743 1 135 . 1 . 1 15 15 LEU HG H 1 1.631 0.002 . 1 . . . . A 1088 LEU HG . 34743 1 136 . 1 . 1 15 15 LEU HD11 H 1 0.844 0.002 . 2 . . . . A 1088 LEU HD11 . 34743 1 137 . 1 . 1 15 15 LEU HD12 H 1 0.844 0.002 . 2 . . . . A 1088 LEU HD12 . 34743 1 138 . 1 . 1 15 15 LEU HD13 H 1 0.844 0.002 . 2 . . . . A 1088 LEU HD13 . 34743 1 139 . 1 . 1 15 15 LEU HD21 H 1 0.827 0.000 . 2 . . . . A 1088 LEU HD21 . 34743 1 140 . 1 . 1 15 15 LEU HD22 H 1 0.827 0.000 . 2 . . . . A 1088 LEU HD22 . 34743 1 141 . 1 . 1 15 15 LEU HD23 H 1 0.827 0.000 . 2 . . . . A 1088 LEU HD23 . 34743 1 142 . 1 . 1 15 15 LEU C C 13 178.654 0.000 . 1 . . . . A 1088 LEU C . 34743 1 143 . 1 . 1 15 15 LEU CA C 13 58.025 0.174 . 1 . . . . A 1088 LEU CA . 34743 1 144 . 1 . 1 15 15 LEU CB C 13 42.122 0.077 . 1 . . . . A 1088 LEU CB . 34743 1 145 . 1 . 1 15 15 LEU CG C 13 27.350 0.045 . 1 . . . . A 1088 LEU CG . 34743 1 146 . 1 . 1 15 15 LEU CD1 C 13 25.090 0.061 . 1 . . . . A 1088 LEU CD1 . 34743 1 147 . 1 . 1 15 15 LEU CD2 C 13 24.868 0.000 . 1 . . . . A 1088 LEU CD2 . 34743 1 148 . 1 . 1 15 15 LEU N N 15 120.945 0.014 . 1 . . . . A 1088 LEU N . 34743 1 149 . 1 . 1 16 16 ALA H H 1 9.018 0.001 . 1 . . . . A 1089 ALA H . 34743 1 150 . 1 . 1 16 16 ALA HA H 1 3.882 0.001 . 1 . . . . A 1089 ALA HA . 34743 1 151 . 1 . 1 16 16 ALA HB1 H 1 1.519 0.003 . 1 . . . . A 1089 ALA HB1 . 34743 1 152 . 1 . 1 16 16 ALA HB2 H 1 1.519 0.003 . 1 . . . . A 1089 ALA HB2 . 34743 1 153 . 1 . 1 16 16 ALA HB3 H 1 1.519 0.003 . 1 . . . . A 1089 ALA HB3 . 34743 1 154 . 1 . 1 16 16 ALA C C 13 180.488 0.000 . 1 . . . . A 1089 ALA C . 34743 1 155 . 1 . 1 16 16 ALA CA C 13 55.612 0.065 . 1 . . . . A 1089 ALA CA . 34743 1 156 . 1 . 1 16 16 ALA CB C 13 17.852 0.119 . 1 . . . . A 1089 ALA CB . 34743 1 157 . 1 . 1 16 16 ALA N N 15 121.237 0.020 . 1 . . . . A 1089 ALA N . 34743 1 158 . 1 . 1 17 17 ASP H H 1 7.871 0.003 . 1 . . . . A 1090 ASP H . 34743 1 159 . 1 . 1 17 17 ASP HA H 1 4.428 0.002 . 1 . . . . A 1090 ASP HA . 34743 1 160 . 1 . 1 17 17 ASP HB2 H 1 2.804 0.002 . 2 . . . . A 1090 ASP HB2 . 34743 1 161 . 1 . 1 17 17 ASP HB3 H 1 2.804 0.002 . 2 . . . . A 1090 ASP HB3 . 34743 1 162 . 1 . 1 17 17 ASP C C 13 178.047 0.000 . 1 . . . . A 1090 ASP C . 34743 1 163 . 1 . 1 17 17 ASP CA C 13 57.398 0.174 . 1 . . . . A 1090 ASP CA . 34743 1 164 . 1 . 1 17 17 ASP CB C 13 41.395 0.065 . 1 . . . . A 1090 ASP CB . 34743 1 165 . 1 . 1 17 17 ASP N N 15 118.959 0.042 . 1 . . . . A 1090 ASP N . 34743 1 166 . 1 . 1 18 18 ARG H H 1 7.985 0.004 . 1 . . . . A 1091 ARG H . 34743 1 167 . 1 . 1 18 18 ARG HA H 1 4.008 0.001 . 1 . . . . A 1091 ARG HA . 34743 1 168 . 1 . 1 18 18 ARG HB2 H 1 1.955 0.003 . 2 . . . . A 1091 ARG HB2 . 34743 1 169 . 1 . 1 18 18 ARG HB3 H 1 1.955 0.003 . 2 . . . . A 1091 ARG HB3 . 34743 1 170 . 1 . 1 18 18 ARG HG2 H 1 1.692 0.002 . 2 . . . . A 1091 ARG HG2 . 34743 1 171 . 1 . 1 18 18 ARG HG3 H 1 1.956 0.004 . 2 . . . . A 1091 ARG HG3 . 34743 1 172 . 1 . 1 18 18 ARG HD2 H 1 3.240 0.004 . 2 . . . . A 1091 ARG HD2 . 34743 1 173 . 1 . 1 18 18 ARG HD3 H 1 3.240 0.004 . 2 . . . . A 1091 ARG HD3 . 34743 1 174 . 1 . 1 18 18 ARG HE H 1 7.650 0.000 . 1 . . . . A 1091 ARG HE . 34743 1 175 . 1 . 1 18 18 ARG C C 13 179.998 0.000 . 1 . . . . A 1091 ARG C . 34743 1 176 . 1 . 1 18 18 ARG CA C 13 59.713 0.121 . 1 . . . . A 1091 ARG CA . 34743 1 177 . 1 . 1 18 18 ARG CB C 13 30.782 0.086 . 1 . . . . A 1091 ARG CB . 34743 1 178 . 1 . 1 18 18 ARG CG C 13 27.603 0.035 . 1 . . . . A 1091 ARG CG . 34743 1 179 . 1 . 1 18 18 ARG CD C 13 43.814 0.056 . 1 . . . . A 1091 ARG CD . 34743 1 180 . 1 . 1 18 18 ARG N N 15 119.341 0.004 . 1 . . . . A 1091 ARG N . 34743 1 181 . 1 . 1 18 18 ARG NE N 15 84.213 0.000 . 1 . . . . A 1091 ARG NE . 34743 1 182 . 1 . 1 19 19 VAL H H 1 9.011 0.002 . 1 . . . . A 1092 VAL H . 34743 1 183 . 1 . 1 19 19 VAL HA H 1 3.390 0.007 . 1 . . . . A 1092 VAL HA . 34743 1 184 . 1 . 1 19 19 VAL HB H 1 2.155 0.003 . 1 . . . . A 1092 VAL HB . 34743 1 185 . 1 . 1 19 19 VAL HG11 H 1 0.826 0.004 . 2 . . . . A 1092 VAL HG11 . 34743 1 186 . 1 . 1 19 19 VAL HG12 H 1 0.826 0.004 . 2 . . . . A 1092 VAL HG12 . 34743 1 187 . 1 . 1 19 19 VAL HG13 H 1 0.826 0.004 . 2 . . . . A 1092 VAL HG13 . 34743 1 188 . 1 . 1 19 19 VAL HG21 H 1 0.962 0.002 . 2 . . . . A 1092 VAL HG21 . 34743 1 189 . 1 . 1 19 19 VAL HG22 H 1 0.962 0.002 . 2 . . . . A 1092 VAL HG22 . 34743 1 190 . 1 . 1 19 19 VAL HG23 H 1 0.962 0.002 . 2 . . . . A 1092 VAL HG23 . 34743 1 191 . 1 . 1 19 19 VAL C C 13 177.309 0.000 . 1 . . . . A 1092 VAL C . 34743 1 192 . 1 . 1 19 19 VAL CA C 13 67.242 0.148 . 1 . . . . A 1092 VAL CA . 34743 1 193 . 1 . 1 19 19 VAL CB C 13 31.577 0.118 . 1 . . . . A 1092 VAL CB . 34743 1 194 . 1 . 1 19 19 VAL CG1 C 13 21.900 0.143 . 1 . . . . A 1092 VAL CG1 . 34743 1 195 . 1 . 1 19 19 VAL CG2 C 13 24.229 0.035 . 1 . . . . A 1092 VAL CG2 . 34743 1 196 . 1 . 1 19 19 VAL N N 15 120.265 0.017 . 1 . . . . A 1092 VAL N . 34743 1 197 . 1 . 1 20 20 SER H H 1 8.333 0.002 . 1 . . . . A 1093 SER H . 34743 1 198 . 1 . 1 20 20 SER HA H 1 3.796 0.001 . 1 . . . . A 1093 SER HA . 34743 1 199 . 1 . 1 20 20 SER HB2 H 1 3.856 0.000 . 2 . . . . A 1093 SER HB2 . 34743 1 200 . 1 . 1 20 20 SER HB3 H 1 3.998 0.001 . 2 . . . . A 1093 SER HB3 . 34743 1 201 . 1 . 1 20 20 SER C C 13 176.324 0.000 . 1 . . . . A 1093 SER C . 34743 1 202 . 1 . 1 20 20 SER CA C 13 62.898 0.138 . 1 . . . . A 1093 SER CA . 34743 1 203 . 1 . 1 20 20 SER CB C 13 62.492 0.103 . 1 . . . . A 1093 SER CB . 34743 1 204 . 1 . 1 20 20 SER N N 15 115.566 0.016 . 1 . . . . A 1093 SER N . 34743 1 205 . 1 . 1 21 21 ARG H H 1 8.099 0.002 . 1 . . . . A 1094 ARG H . 34743 1 206 . 1 . 1 21 21 ARG HA H 1 4.029 0.001 . 1 . . . . A 1094 ARG HA . 34743 1 207 . 1 . 1 21 21 ARG HG2 H 1 1.612 0.001 . 2 . . . . A 1094 ARG HG2 . 34743 1 208 . 1 . 1 21 21 ARG HG3 H 1 1.786 0.001 . 2 . . . . A 1094 ARG HG3 . 34743 1 209 . 1 . 1 21 21 ARG HD2 H 1 3.204 0.001 . 2 . . . . A 1094 ARG HD2 . 34743 1 210 . 1 . 1 21 21 ARG HD3 H 1 3.140 0.006 . 2 . . . . A 1094 ARG HD3 . 34743 1 211 . 1 . 1 21 21 ARG HE H 1 7.587 0.000 . 1 . . . . A 1094 ARG HE . 34743 1 212 . 1 . 1 21 21 ARG C C 13 178.739 0.000 . 1 . . . . A 1094 ARG C . 34743 1 213 . 1 . 1 21 21 ARG CA C 13 59.732 0.121 . 1 . . . . A 1094 ARG CA . 34743 1 214 . 1 . 1 21 21 ARG CB C 13 29.934 0.056 . 1 . . . . A 1094 ARG CB . 34743 1 215 . 1 . 1 21 21 ARG CG C 13 28.097 0.070 . 1 . . . . A 1094 ARG CG . 34743 1 216 . 1 . 1 21 21 ARG CD C 13 43.212 0.034 . 1 . . . . A 1094 ARG CD . 34743 1 217 . 1 . 1 21 21 ARG N N 15 120.944 0.013 . 1 . . . . A 1094 ARG N . 34743 1 218 . 1 . 1 21 21 ARG NE N 15 85.715 0.000 . 1 . . . . A 1094 ARG NE . 34743 1 219 . 1 . 1 22 22 THR H H 1 8.034 0.002 . 1 . . . . A 1095 THR H . 34743 1 220 . 1 . 1 22 22 THR HA H 1 3.936 0.014 . 1 . . . . A 1095 THR HA . 34743 1 221 . 1 . 1 22 22 THR HB H 1 4.070 0.001 . 1 . . . . A 1095 THR HB . 34743 1 222 . 1 . 1 22 22 THR HG21 H 1 1.008 0.001 . 1 . . . . A 1095 THR HG21 . 34743 1 223 . 1 . 1 22 22 THR HG22 H 1 1.008 0.001 . 1 . . . . A 1095 THR HG22 . 34743 1 224 . 1 . 1 22 22 THR HG23 H 1 1.008 0.001 . 1 . . . . A 1095 THR HG23 . 34743 1 225 . 1 . 1 22 22 THR C C 13 177.761 0.000 . 1 . . . . A 1095 THR C . 34743 1 226 . 1 . 1 22 22 THR CA C 13 67.655 0.095 . 1 . . . . A 1095 THR CA . 34743 1 227 . 1 . 1 22 22 THR CB C 13 68.272 0.083 . 1 . . . . A 1095 THR CB . 34743 1 228 . 1 . 1 22 22 THR CG2 C 13 21.854 0.050 . 1 . . . . A 1095 THR CG2 . 34743 1 229 . 1 . 1 22 22 THR N N 15 117.438 0.001 . 1 . . . . A 1095 THR N . 34743 1 230 . 1 . 1 23 23 VAL H H 1 8.723 0.000 . 1 . . . . A 1096 VAL H . 34743 1 231 . 1 . 1 23 23 VAL HA H 1 3.435 0.006 . 1 . . . . A 1096 VAL HA . 34743 1 232 . 1 . 1 23 23 VAL HB H 1 2.152 0.002 . 1 . . . . A 1096 VAL HB . 34743 1 233 . 1 . 1 23 23 VAL HG11 H 1 0.844 0.001 . 2 . . . . A 1096 VAL HG11 . 34743 1 234 . 1 . 1 23 23 VAL HG12 H 1 0.844 0.001 . 2 . . . . A 1096 VAL HG12 . 34743 1 235 . 1 . 1 23 23 VAL HG13 H 1 0.844 0.001 . 2 . . . . A 1096 VAL HG13 . 34743 1 236 . 1 . 1 23 23 VAL HG21 H 1 1.024 0.001 . 2 . . . . A 1096 VAL HG21 . 34743 1 237 . 1 . 1 23 23 VAL HG22 H 1 1.024 0.001 . 2 . . . . A 1096 VAL HG22 . 34743 1 238 . 1 . 1 23 23 VAL HG23 H 1 1.024 0.001 . 2 . . . . A 1096 VAL HG23 . 34743 1 239 . 1 . 1 23 23 VAL C C 13 176.980 0.000 . 1 . . . . A 1096 VAL C . 34743 1 240 . 1 . 1 23 23 VAL CA C 13 67.167 0.127 . 1 . . . . A 1096 VAL CA . 34743 1 241 . 1 . 1 23 23 VAL CB C 13 31.169 0.096 . 1 . . . . A 1096 VAL CB . 34743 1 242 . 1 . 1 23 23 VAL CG1 C 13 21.720 0.060 . 1 . . . . A 1096 VAL CG1 . 34743 1 243 . 1 . 1 23 23 VAL CG2 C 13 22.804 0.069 . 1 . . . . A 1096 VAL CG2 . 34743 1 244 . 1 . 1 23 23 VAL N N 15 123.545 0.001 . 1 . . . . A 1096 VAL N . 34743 1 245 . 1 . 1 24 24 ALA H H 1 8.333 0.000 . 1 . . . . A 1097 ALA H . 34743 1 246 . 1 . 1 24 24 ALA HA H 1 3.736 0.001 . 1 . . . . A 1097 ALA HA . 34743 1 247 . 1 . 1 24 24 ALA HB1 H 1 1.478 0.002 . 1 . . . . A 1097 ALA HB1 . 34743 1 248 . 1 . 1 24 24 ALA HB2 H 1 1.478 0.002 . 1 . . . . A 1097 ALA HB2 . 34743 1 249 . 1 . 1 24 24 ALA HB3 H 1 1.478 0.002 . 1 . . . . A 1097 ALA HB3 . 34743 1 250 . 1 . 1 24 24 ALA C C 13 179.289 0.000 . 1 . . . . A 1097 ALA C . 34743 1 251 . 1 . 1 24 24 ALA CA C 13 56.293 0.098 . 1 . . . . A 1097 ALA CA . 34743 1 252 . 1 . 1 24 24 ALA CB C 13 17.480 0.109 . 1 . . . . A 1097 ALA CB . 34743 1 253 . 1 . 1 24 24 ALA N N 15 121.249 0.043 . 1 . . . . A 1097 ALA N . 34743 1 254 . 1 . 1 25 25 ASP H H 1 8.131 0.003 . 1 . . . . A 1098 ASP H . 34743 1 255 . 1 . 1 25 25 ASP HA H 1 4.421 0.002 . 1 . . . . A 1098 ASP HA . 34743 1 256 . 1 . 1 25 25 ASP HB2 H 1 2.652 0.005 . 2 . . . . A 1098 ASP HB2 . 34743 1 257 . 1 . 1 25 25 ASP HB3 H 1 2.808 0.003 . 2 . . . . A 1098 ASP HB3 . 34743 1 258 . 1 . 1 25 25 ASP C C 13 178.648 0.000 . 1 . . . . A 1098 ASP C . 34743 1 259 . 1 . 1 25 25 ASP CA C 13 56.961 0.068 . 1 . . . . A 1098 ASP CA . 34743 1 260 . 1 . 1 25 25 ASP CB C 13 41.595 0.071 . 1 . . . . A 1098 ASP CB . 34743 1 261 . 1 . 1 25 25 ASP N N 15 115.426 0.058 . 1 . . . . A 1098 ASP N . 34743 1 262 . 1 . 1 26 26 THR H H 1 7.912 0.001 . 1 . . . . A 1099 THR H . 34743 1 263 . 1 . 1 26 26 THR HA H 1 3.912 0.013 . 1 . . . . A 1099 THR HA . 34743 1 264 . 1 . 1 26 26 THR HB H 1 4.228 0.002 . 1 . . . . A 1099 THR HB . 34743 1 265 . 1 . 1 26 26 THR HG21 H 1 1.121 0.001 . 1 . . . . A 1099 THR HG21 . 34743 1 266 . 1 . 1 26 26 THR HG22 H 1 1.121 0.001 . 1 . . . . A 1099 THR HG22 . 34743 1 267 . 1 . 1 26 26 THR HG23 H 1 1.121 0.001 . 1 . . . . A 1099 THR HG23 . 34743 1 268 . 1 . 1 26 26 THR C C 13 175.996 0.000 . 1 . . . . A 1099 THR C . 34743 1 269 . 1 . 1 26 26 THR CA C 13 67.065 0.107 . 1 . . . . A 1099 THR CA . 34743 1 270 . 1 . 1 26 26 THR CB C 13 68.480 0.058 . 1 . . . . A 1099 THR CB . 34743 1 271 . 1 . 1 26 26 THR CG2 C 13 20.838 0.035 . 1 . . . . A 1099 THR CG2 . 34743 1 272 . 1 . 1 26 26 THR N N 15 115.757 0.027 . 1 . . . . A 1099 THR N . 34743 1 273 . 1 . 1 27 27 ILE H H 1 7.966 0.002 . 1 . . . . A 1100 ILE H . 34743 1 274 . 1 . 1 27 27 ILE HA H 1 4.436 0.003 . 1 . . . . A 1100 ILE HA . 34743 1 275 . 1 . 1 27 27 ILE HB H 1 2.175 0.003 . 1 . . . . A 1100 ILE HB . 34743 1 276 . 1 . 1 27 27 ILE HG12 H 1 1.604 0.002 . 2 . . . . A 1100 ILE HG12 . 34743 1 277 . 1 . 1 27 27 ILE HG13 H 1 1.213 0.005 . 2 . . . . A 1100 ILE HG13 . 34743 1 278 . 1 . 1 27 27 ILE HG21 H 1 0.929 0.003 . 1 . . . . A 1100 ILE HG21 . 34743 1 279 . 1 . 1 27 27 ILE HG22 H 1 0.929 0.003 . 1 . . . . A 1100 ILE HG22 . 34743 1 280 . 1 . 1 27 27 ILE HG23 H 1 0.929 0.003 . 1 . . . . A 1100 ILE HG23 . 34743 1 281 . 1 . 1 27 27 ILE HD11 H 1 0.768 0.001 . 1 . . . . A 1100 ILE HD11 . 34743 1 282 . 1 . 1 27 27 ILE HD12 H 1 0.768 0.001 . 1 . . . . A 1100 ILE HD12 . 34743 1 283 . 1 . 1 27 27 ILE HD13 H 1 0.768 0.001 . 1 . . . . A 1100 ILE HD13 . 34743 1 284 . 1 . 1 27 27 ILE C C 13 176.297 0.000 . 1 . . . . A 1100 ILE C . 34743 1 285 . 1 . 1 27 27 ILE CA C 13 61.588 0.161 . 1 . . . . A 1100 ILE CA . 34743 1 286 . 1 . 1 27 27 ILE CB C 13 37.986 0.068 . 1 . . . . A 1100 ILE CB . 34743 1 287 . 1 . 1 27 27 ILE CG1 C 13 25.627 0.046 . 1 . . . . A 1100 ILE CG1 . 34743 1 288 . 1 . 1 27 27 ILE CG2 C 13 17.202 0.027 . 1 . . . . A 1100 ILE CG2 . 34743 1 289 . 1 . 1 27 27 ILE CD1 C 13 14.083 0.033 . 1 . . . . A 1100 ILE CD1 . 34743 1 290 . 1 . 1 27 27 ILE N N 15 112.315 0.027 . 1 . . . . A 1100 ILE N . 34743 1 291 . 1 . 1 28 28 GLY H H 1 7.838 0.004 . 1 . . . . A 1101 GLY H . 34743 1 292 . 1 . 1 28 28 GLY HA2 H 1 3.952 0.012 . 2 . . . . A 1101 GLY HA2 . 34743 1 293 . 1 . 1 28 28 GLY HA3 H 1 4.027 0.002 . 2 . . . . A 1101 GLY HA3 . 34743 1 294 . 1 . 1 28 28 GLY C C 13 174.895 0.000 . 1 . . . . A 1101 GLY C . 34743 1 295 . 1 . 1 28 28 GLY CA C 13 46.862 0.119 . 1 . . . . A 1101 GLY CA . 34743 1 296 . 1 . 1 28 28 GLY N N 15 111.145 0.001 . 1 . . . . A 1101 GLY N . 34743 1 297 . 1 . 1 29 29 ARG H H 1 8.072 0.003 . 1 . . . . A 1102 ARG H . 34743 1 298 . 1 . 1 29 29 ARG HA H 1 4.842 0.006 . 1 . . . . A 1102 ARG HA . 34743 1 299 . 1 . 1 29 29 ARG HB2 H 1 1.266 0.003 . 2 . . . . A 1102 ARG HB2 . 34743 1 300 . 1 . 1 29 29 ARG HB3 H 1 1.849 0.001 . 2 . . . . A 1102 ARG HB3 . 34743 1 301 . 1 . 1 29 29 ARG HG2 H 1 1.580 0.003 . 2 . . . . A 1102 ARG HG2 . 34743 1 302 . 1 . 1 29 29 ARG HG3 H 1 1.580 0.003 . 2 . . . . A 1102 ARG HG3 . 34743 1 303 . 1 . 1 29 29 ARG HD2 H 1 3.107 0.001 . 2 . . . . A 1102 ARG HD2 . 34743 1 304 . 1 . 1 29 29 ARG HD3 H 1 3.236 0.003 . 2 . . . . A 1102 ARG HD3 . 34743 1 305 . 1 . 1 29 29 ARG HE H 1 7.286 0.000 . 1 . . . . A 1102 ARG HE . 34743 1 306 . 1 . 1 29 29 ARG CA C 13 52.292 0.161 . 1 . . . . A 1102 ARG CA . 34743 1 307 . 1 . 1 29 29 ARG CB C 13 31.451 0.048 . 1 . . . . A 1102 ARG CB . 34743 1 308 . 1 . 1 29 29 ARG CG C 13 26.704 0.027 . 1 . . . . A 1102 ARG CG . 34743 1 309 . 1 . 1 29 29 ARG CD C 13 42.820 0.053 . 1 . . . . A 1102 ARG CD . 34743 1 310 . 1 . 1 29 29 ARG N N 15 119.361 0.006 . 1 . . . . A 1102 ARG N . 34743 1 311 . 1 . 1 29 29 ARG NE N 15 84.285 0.000 . 1 . . . . A 1102 ARG NE . 34743 1 312 . 1 . 1 30 30 PRO HA H 1 4.371 0.009 . 1 . . . . A 1103 PRO HA . 34743 1 313 . 1 . 1 30 30 PRO HB2 H 1 1.814 0.002 . 2 . . . . A 1103 PRO HB2 . 34743 1 314 . 1 . 1 30 30 PRO HB3 H 1 2.371 0.003 . 2 . . . . A 1103 PRO HB3 . 34743 1 315 . 1 . 1 30 30 PRO HG2 H 1 1.998 0.005 . 2 . . . . A 1103 PRO HG2 . 34743 1 316 . 1 . 1 30 30 PRO HG3 H 1 2.068 0.001 . 2 . . . . A 1103 PRO HG3 . 34743 1 317 . 1 . 1 30 30 PRO HD2 H 1 3.510 0.000 . 2 . . . . A 1103 PRO HD2 . 34743 1 318 . 1 . 1 30 30 PRO HD3 H 1 3.814 0.002 . 2 . . . . A 1103 PRO HD3 . 34743 1 319 . 1 . 1 30 30 PRO C C 13 178.507 0.000 . 1 . . . . A 1103 PRO C . 34743 1 320 . 1 . 1 30 30 PRO CA C 13 62.558 0.054 . 1 . . . . A 1103 PRO CA . 34743 1 321 . 1 . 1 30 30 PRO CB C 13 32.040 0.076 . 1 . . . . A 1103 PRO CB . 34743 1 322 . 1 . 1 30 30 PRO CG C 13 27.725 0.050 . 1 . . . . A 1103 PRO CG . 34743 1 323 . 1 . 1 30 30 PRO CD C 13 50.436 0.040 . 1 . . . . A 1103 PRO CD . 34743 1 324 . 1 . 1 31 31 ALA H H 1 8.999 0.006 . 1 . . . . A 1104 ALA H . 34743 1 325 . 1 . 1 31 31 ALA HA H 1 3.915 0.000 . 1 . . . . A 1104 ALA HA . 34743 1 326 . 1 . 1 31 31 ALA HB1 H 1 1.379 0.001 . 1 . . . . A 1104 ALA HB1 . 34743 1 327 . 1 . 1 31 31 ALA HB2 H 1 1.379 0.001 . 1 . . . . A 1104 ALA HB2 . 34743 1 328 . 1 . 1 31 31 ALA HB3 H 1 1.379 0.001 . 1 . . . . A 1104 ALA HB3 . 34743 1 329 . 1 . 1 31 31 ALA C C 13 179.092 0.000 . 1 . . . . A 1104 ALA C . 34743 1 330 . 1 . 1 31 31 ALA CA C 13 54.686 0.113 . 1 . . . . A 1104 ALA CA . 34743 1 331 . 1 . 1 31 31 ALA CB C 13 17.859 0.106 . 1 . . . . A 1104 ALA CB . 34743 1 332 . 1 . 1 31 31 ALA N N 15 128.223 0.040 . 1 . . . . A 1104 ALA N . 34743 1 333 . 1 . 1 32 32 GLY H H 1 8.758 0.005 . 1 . . . . A 1105 GLY H . 34743 1 334 . 1 . 1 32 32 GLY HA2 H 1 3.952 0.000 . 2 . . . . A 1105 GLY HA2 . 34743 1 335 . 1 . 1 32 32 GLY HA3 H 1 3.915 0.000 . 2 . . . . A 1105 GLY HA3 . 34743 1 336 . 1 . 1 32 32 GLY C C 13 174.806 0.000 . 1 . . . . A 1105 GLY C . 34743 1 337 . 1 . 1 32 32 GLY CA C 13 45.529 0.141 . 1 . . . . A 1105 GLY CA . 34743 1 338 . 1 . 1 32 32 GLY N N 15 106.504 0.032 . 1 . . . . A 1105 GLY N . 34743 1 339 . 1 . 1 33 33 SER H H 1 7.931 0.002 . 1 . . . . A 1106 SER H . 34743 1 340 . 1 . 1 33 33 SER HA H 1 4.432 0.005 . 1 . . . . A 1106 SER HA . 34743 1 341 . 1 . 1 33 33 SER HB2 H 1 3.813 0.003 . 2 . . . . A 1106 SER HB2 . 34743 1 342 . 1 . 1 33 33 SER HB3 H 1 4.016 0.001 . 2 . . . . A 1106 SER HB3 . 34743 1 343 . 1 . 1 33 33 SER C C 13 173.568 0.000 . 1 . . . . A 1106 SER C . 34743 1 344 . 1 . 1 33 33 SER CA C 13 59.154 0.068 . 1 . . . . A 1106 SER CA . 34743 1 345 . 1 . 1 33 33 SER CB C 13 64.386 0.042 . 1 . . . . A 1106 SER CB . 34743 1 346 . 1 . 1 33 33 SER N N 15 113.912 0.038 . 1 . . . . A 1106 SER N . 34743 1 347 . 1 . 1 34 34 ILE H H 1 7.434 0.004 . 1 . . . . A 1107 ILE H . 34743 1 348 . 1 . 1 34 34 ILE HA H 1 4.342 0.003 . 1 . . . . A 1107 ILE HA . 34743 1 349 . 1 . 1 34 34 ILE HB H 1 1.897 0.004 . 1 . . . . A 1107 ILE HB . 34743 1 350 . 1 . 1 34 34 ILE HG12 H 1 1.266 0.002 . 2 . . . . A 1107 ILE HG12 . 34743 1 351 . 1 . 1 34 34 ILE HG13 H 1 1.266 0.002 . 2 . . . . A 1107 ILE HG13 . 34743 1 352 . 1 . 1 34 34 ILE HG21 H 1 0.845 0.001 . 1 . . . . A 1107 ILE HG21 . 34743 1 353 . 1 . 1 34 34 ILE HG22 H 1 0.845 0.001 . 1 . . . . A 1107 ILE HG22 . 34743 1 354 . 1 . 1 34 34 ILE HG23 H 1 0.845 0.001 . 1 . . . . A 1107 ILE HG23 . 34743 1 355 . 1 . 1 34 34 ILE HD11 H 1 0.730 0.001 . 1 . . . . A 1107 ILE HD11 . 34743 1 356 . 1 . 1 34 34 ILE HD12 H 1 0.730 0.001 . 1 . . . . A 1107 ILE HD12 . 34743 1 357 . 1 . 1 34 34 ILE HD13 H 1 0.730 0.001 . 1 . . . . A 1107 ILE HD13 . 34743 1 358 . 1 . 1 34 34 ILE C C 13 174.826 0.000 . 1 . . . . A 1107 ILE C . 34743 1 359 . 1 . 1 34 34 ILE CA C 13 58.810 0.067 . 1 . . . . A 1107 ILE CA . 34743 1 360 . 1 . 1 34 34 ILE CB C 13 38.607 0.056 . 1 . . . . A 1107 ILE CB . 34743 1 361 . 1 . 1 34 34 ILE CG1 C 13 26.381 0.050 . 1 . . . . A 1107 ILE CG1 . 34743 1 362 . 1 . 1 34 34 ILE CG2 C 13 18.025 0.026 . 1 . . . . A 1107 ILE CG2 . 34743 1 363 . 1 . 1 34 34 ILE CD1 C 13 12.063 0.033 . 1 . . . . A 1107 ILE CD1 . 34743 1 364 . 1 . 1 34 34 ILE N N 15 121.815 0.019 . 1 . . . . A 1107 ILE N . 34743 1 365 . 1 . 1 35 35 GLY H H 1 8.533 0.006 . 1 . . . . A 1108 GLY H . 34743 1 366 . 1 . 1 35 35 GLY HA2 H 1 3.826 0.004 . 2 . . . . A 1108 GLY HA2 . 34743 1 367 . 1 . 1 35 35 GLY HA3 H 1 4.399 0.003 . 2 . . . . A 1108 GLY HA3 . 34743 1 368 . 1 . 1 35 35 GLY C C 13 174.593 0.000 . 1 . . . . A 1108 GLY C . 34743 1 369 . 1 . 1 35 35 GLY CA C 13 44.562 0.066 . 1 . . . . A 1108 GLY CA . 34743 1 370 . 1 . 1 35 35 GLY N N 15 113.348 0.008 . 1 . . . . A 1108 GLY N . 34743 1 371 . 1 . 1 36 36 GLY H H 1 8.611 0.005 . 1 . . . . A 1109 GLY H . 34743 1 372 . 1 . 1 36 36 GLY HA2 H 1 3.579 0.004 . 2 . . . . A 1109 GLY HA2 . 34743 1 373 . 1 . 1 36 36 GLY HA3 H 1 3.809 0.006 . 2 . . . . A 1109 GLY HA3 . 34743 1 374 . 1 . 1 36 36 GLY C C 13 174.168 0.000 . 1 . . . . A 1109 GLY C . 34743 1 375 . 1 . 1 36 36 GLY CA C 13 46.764 0.083 . 1 . . . . A 1109 GLY CA . 34743 1 376 . 1 . 1 36 36 GLY N N 15 107.430 0.014 . 1 . . . . A 1109 GLY N . 34743 1 377 . 1 . 1 37 37 HIS H H 1 8.245 0.003 . 1 . . . . A 1110 HIS H . 34743 1 378 . 1 . 1 37 37 HIS HA H 1 4.959 0.002 . 1 . . . . A 1110 HIS HA . 34743 1 379 . 1 . 1 37 37 HIS HB2 H 1 3.126 0.003 . 2 . . . . A 1110 HIS HB2 . 34743 1 380 . 1 . 1 37 37 HIS HB3 H 1 3.364 0.003 . 2 . . . . A 1110 HIS HB3 . 34743 1 381 . 1 . 1 37 37 HIS HD2 H 1 7.212 0.013 . 1 . . . . A 1110 HIS HD2 . 34743 1 382 . 1 . 1 37 37 HIS HE1 H 1 8.401 0.013 . 1 . . . . A 1110 HIS HE1 . 34743 1 383 . 1 . 1 37 37 HIS C C 13 175.578 0.000 . 1 . . . . A 1110 HIS C . 34743 1 384 . 1 . 1 37 37 HIS CA C 13 54.205 0.169 . 1 . . . . A 1110 HIS CA . 34743 1 385 . 1 . 1 37 37 HIS CB C 13 28.533 0.075 . 1 . . . . A 1110 HIS CB . 34743 1 386 . 1 . 1 37 37 HIS CD2 C 13 119.495 0.035 . 1 . . . . A 1110 HIS CD2 . 34743 1 387 . 1 . 1 37 37 HIS CE1 C 13 136.833 0.073 . 1 . . . . A 1110 HIS CE1 . 34743 1 388 . 1 . 1 37 37 HIS N N 15 112.685 0.056 . 1 . . . . A 1110 HIS N . 34743 1 389 . 1 . 1 37 37 HIS ND1 N 15 185.879 0.024 . 1 . . . . A 1110 HIS ND1 . 34743 1 390 . 1 . 1 37 37 HIS NE2 N 15 172.668 0.012 . 1 . . . . A 1110 HIS NE2 . 34743 1 391 . 1 . 1 38 38 THR H H 1 7.926 0.000 . 1 . . . . A 1111 THR H . 34743 1 392 . 1 . 1 38 38 THR HA H 1 4.075 0.014 . 1 . . . . A 1111 THR HA . 34743 1 393 . 1 . 1 38 38 THR HB H 1 4.100 0.002 . 1 . . . . A 1111 THR HB . 34743 1 394 . 1 . 1 38 38 THR HG21 H 1 1.248 0.001 . 1 . . . . A 1111 THR HG21 . 34743 1 395 . 1 . 1 38 38 THR HG22 H 1 1.248 0.001 . 1 . . . . A 1111 THR HG22 . 34743 1 396 . 1 . 1 38 38 THR HG23 H 1 1.248 0.001 . 1 . . . . A 1111 THR HG23 . 34743 1 397 . 1 . 1 38 38 THR C C 13 173.611 0.000 . 1 . . . . A 1111 THR C . 34743 1 398 . 1 . 1 38 38 THR CA C 13 64.133 0.075 . 1 . . . . A 1111 THR CA . 34743 1 399 . 1 . 1 38 38 THR CB C 13 69.228 0.114 . 1 . . . . A 1111 THR CB . 34743 1 400 . 1 . 1 38 38 THR CG2 C 13 22.002 0.036 . 1 . . . . A 1111 THR CG2 . 34743 1 401 . 1 . 1 38 38 THR N N 15 120.153 0.047 . 1 . . . . A 1111 THR N . 34743 1 402 . 1 . 1 39 39 SER H H 1 8.814 0.013 . 1 . . . . A 1112 SER H . 34743 1 403 . 1 . 1 39 39 SER HA H 1 4.688 0.011 . 1 . . . . A 1112 SER HA . 34743 1 404 . 1 . 1 39 39 SER HB2 H 1 4.059 0.001 . 2 . . . . A 1112 SER HB2 . 34743 1 405 . 1 . 1 39 39 SER HB3 H 1 4.346 0.001 . 2 . . . . A 1112 SER HB3 . 34743 1 406 . 1 . 1 39 39 SER C C 13 176.397 0.000 . 1 . . . . A 1112 SER C . 34743 1 407 . 1 . 1 39 39 SER CA C 13 56.632 0.165 . 1 . . . . A 1112 SER CA . 34743 1 408 . 1 . 1 39 39 SER CB C 13 64.063 0.077 . 1 . . . . A 1112 SER CB . 34743 1 409 . 1 . 1 39 39 SER N N 15 122.311 0.127 . 1 . . . . A 1112 SER N . 34743 1 410 . 1 . 1 40 40 LEU H H 1 8.477 0.012 . 1 . . . . A 1113 LEU H . 34743 1 411 . 1 . 1 40 40 LEU HA H 1 4.134 0.010 . 1 . . . . A 1113 LEU HA . 34743 1 412 . 1 . 1 40 40 LEU HB2 H 1 1.719 0.002 . 2 . . . . A 1113 LEU HB2 . 34743 1 413 . 1 . 1 40 40 LEU HB3 H 1 1.498 0.003 . 2 . . . . A 1113 LEU HB3 . 34743 1 414 . 1 . 1 40 40 LEU HG H 1 1.643 0.002 . 1 . . . . A 1113 LEU HG . 34743 1 415 . 1 . 1 40 40 LEU HD11 H 1 0.748 0.001 . 2 . . . . A 1113 LEU HD11 . 34743 1 416 . 1 . 1 40 40 LEU HD12 H 1 0.748 0.001 . 2 . . . . A 1113 LEU HD12 . 34743 1 417 . 1 . 1 40 40 LEU HD13 H 1 0.748 0.001 . 2 . . . . A 1113 LEU HD13 . 34743 1 418 . 1 . 1 40 40 LEU HD21 H 1 0.707 0.003 . 2 . . . . A 1113 LEU HD21 . 34743 1 419 . 1 . 1 40 40 LEU HD22 H 1 0.707 0.003 . 2 . . . . A 1113 LEU HD22 . 34743 1 420 . 1 . 1 40 40 LEU HD23 H 1 0.707 0.003 . 2 . . . . A 1113 LEU HD23 . 34743 1 421 . 1 . 1 40 40 LEU C C 13 180.495 0.000 . 1 . . . . A 1113 LEU C . 34743 1 422 . 1 . 1 40 40 LEU CA C 13 57.787 0.086 . 1 . . . . A 1113 LEU CA . 34743 1 423 . 1 . 1 40 40 LEU CB C 13 40.235 0.051 . 1 . . . . A 1113 LEU CB . 34743 1 424 . 1 . 1 40 40 LEU CG C 13 28.288 0.070 . 1 . . . . A 1113 LEU CG . 34743 1 425 . 1 . 1 40 40 LEU CD1 C 13 25.080 0.039 . 1 . . . . A 1113 LEU CD1 . 34743 1 426 . 1 . 1 40 40 LEU CD2 C 13 22.980 0.078 . 1 . . . . A 1113 LEU CD2 . 34743 1 427 . 1 . 1 40 40 LEU N N 15 126.478 0.077 . 1 . . . . A 1113 LEU N . 34743 1 428 . 1 . 1 41 41 GLU H H 1 8.803 0.000 . 1 . . . . A 1114 GLU H . 34743 1 429 . 1 . 1 41 41 GLU HA H 1 4.091 0.012 . 1 . . . . A 1114 GLU HA . 34743 1 430 . 1 . 1 41 41 GLU HB2 H 1 1.986 0.002 . 2 . . . . A 1114 GLU HB2 . 34743 1 431 . 1 . 1 41 41 GLU HB3 H 1 2.095 0.004 . 2 . . . . A 1114 GLU HB3 . 34743 1 432 . 1 . 1 41 41 GLU HG2 H 1 2.305 0.002 . 2 . . . . A 1114 GLU HG2 . 34743 1 433 . 1 . 1 41 41 GLU HG3 H 1 2.305 0.002 . 2 . . . . A 1114 GLU HG3 . 34743 1 434 . 1 . 1 41 41 GLU C C 13 179.367 0.000 . 1 . . . . A 1114 GLU C . 34743 1 435 . 1 . 1 41 41 GLU CA C 13 59.387 0.083 . 1 . . . . A 1114 GLU CA . 34743 1 436 . 1 . 1 41 41 GLU CB C 13 29.259 0.047 . 1 . . . . A 1114 GLU CB . 34743 1 437 . 1 . 1 41 41 GLU CG C 13 35.955 0.052 . 1 . . . . A 1114 GLU CG . 34743 1 438 . 1 . 1 41 41 GLU N N 15 120.217 0.012 . 1 . . . . A 1114 GLU N . 34743 1 439 . 1 . 1 42 42 SER H H 1 7.966 0.005 . 1 . . . . A 1115 SER H . 34743 1 440 . 1 . 1 42 42 SER HA H 1 4.300 0.006 . 1 . . . . A 1115 SER HA . 34743 1 441 . 1 . 1 42 42 SER HB2 H 1 3.995 0.002 . 2 . . . . A 1115 SER HB2 . 34743 1 442 . 1 . 1 42 42 SER HB3 H 1 3.995 0.002 . 2 . . . . A 1115 SER HB3 . 34743 1 443 . 1 . 1 42 42 SER C C 13 175.426 0.000 . 1 . . . . A 1115 SER C . 34743 1 444 . 1 . 1 42 42 SER CA C 13 60.401 0.201 . 1 . . . . A 1115 SER CA . 34743 1 445 . 1 . 1 42 42 SER CB C 13 63.302 0.076 . 1 . . . . A 1115 SER CB . 34743 1 446 . 1 . 1 42 42 SER N N 15 114.724 0.035 . 1 . . . . A 1115 SER N . 34743 1 447 . 1 . 1 43 43 MET H H 1 7.477 0.003 . 1 . . . . A 1116 MET H . 34743 1 448 . 1 . 1 43 43 MET HA H 1 4.214 0.003 . 1 . . . . A 1116 MET HA . 34743 1 449 . 1 . 1 43 43 MET HB2 H 1 2.035 0.005 . 2 . . . . A 1116 MET HB2 . 34743 1 450 . 1 . 1 43 43 MET HB3 H 1 2.136 0.004 . 2 . . . . A 1116 MET HB3 . 34743 1 451 . 1 . 1 43 43 MET HG2 H 1 2.368 0.001 . 2 . . . . A 1116 MET HG2 . 34743 1 452 . 1 . 1 43 43 MET HG3 H 1 2.721 0.003 . 2 . . . . A 1116 MET HG3 . 34743 1 453 . 1 . 1 43 43 MET HE1 H 1 1.877 0.000 . 1 . . . . A 1116 MET HE1 . 34743 1 454 . 1 . 1 43 43 MET HE2 H 1 1.877 0.000 . 1 . . . . A 1116 MET HE2 . 34743 1 455 . 1 . 1 43 43 MET HE3 H 1 1.877 0.000 . 1 . . . . A 1116 MET HE3 . 34743 1 456 . 1 . 1 43 43 MET C C 13 176.306 0.000 . 1 . . . . A 1116 MET C . 34743 1 457 . 1 . 1 43 43 MET CA C 13 56.924 0.065 . 1 . . . . A 1116 MET CA . 34743 1 458 . 1 . 1 43 43 MET CB C 13 33.464 0.056 . 1 . . . . A 1116 MET CB . 34743 1 459 . 1 . 1 43 43 MET CG C 13 32.905 0.095 . 1 . . . . A 1116 MET CG . 34743 1 460 . 1 . 1 43 43 MET CE C 13 17.734 0.000 . 1 . . . . A 1116 MET CE . 34743 1 461 . 1 . 1 43 43 MET N N 15 119.374 0.015 . 1 . . . . A 1116 MET N . 34743 1 462 . 1 . 1 44 44 GLY H H 1 7.703 0.000 . 1 . . . . A 1117 GLY H . 34743 1 463 . 1 . 1 44 44 GLY HA2 H 1 3.867 0.000 . 2 . . . . A 1117 GLY HA2 . 34743 1 464 . 1 . 1 44 44 GLY HA3 H 1 3.867 0.000 . 2 . . . . A 1117 GLY HA3 . 34743 1 465 . 1 . 1 44 44 GLY C C 13 177.697 0.003 . 1 . . . . A 1117 GLY C . 34743 1 466 . 1 . 1 44 44 GLY CA C 13 47.042 0.070 . 1 . . . . A 1117 GLY CA . 34743 1 467 . 1 . 1 44 44 GLY N N 15 106.950 0.047 . 1 . . . . A 1117 GLY N . 34743 1 468 . 1 . 1 45 45 LEU H H 1 8.264 0.001 . 1 . . . . A 1118 LEU H . 34743 1 469 . 1 . 1 45 45 LEU HA H 1 4.344 0.003 . 1 . . . . A 1118 LEU HA . 34743 1 470 . 1 . 1 45 45 LEU HB2 H 1 1.769 0.004 . 2 . . . . A 1118 LEU HB2 . 34743 1 471 . 1 . 1 45 45 LEU HB3 H 1 1.320 0.003 . 2 . . . . A 1118 LEU HB3 . 34743 1 472 . 1 . 1 45 45 LEU HG H 1 1.627 0.008 . 1 . . . . A 1118 LEU HG . 34743 1 473 . 1 . 1 45 45 LEU HD11 H 1 0.809 0.001 . 2 . . . . A 1118 LEU HD11 . 34743 1 474 . 1 . 1 45 45 LEU HD12 H 1 0.809 0.001 . 2 . . . . A 1118 LEU HD12 . 34743 1 475 . 1 . 1 45 45 LEU HD13 H 1 0.809 0.001 . 2 . . . . A 1118 LEU HD13 . 34743 1 476 . 1 . 1 45 45 LEU HD21 H 1 0.756 0.002 . 2 . . . . A 1118 LEU HD21 . 34743 1 477 . 1 . 1 45 45 LEU HD22 H 1 0.756 0.002 . 2 . . . . A 1118 LEU HD22 . 34743 1 478 . 1 . 1 45 45 LEU HD23 H 1 0.756 0.002 . 2 . . . . A 1118 LEU HD23 . 34743 1 479 . 1 . 1 45 45 LEU C C 13 176.416 0.000 . 1 . . . . A 1118 LEU C . 34743 1 480 . 1 . 1 45 45 LEU CA C 13 55.038 0.137 . 1 . . . . A 1118 LEU CA . 34743 1 481 . 1 . 1 45 45 LEU CB C 13 41.831 0.226 . 1 . . . . A 1118 LEU CB . 34743 1 482 . 1 . 1 45 45 LEU CG C 13 26.972 0.057 . 1 . . . . A 1118 LEU CG . 34743 1 483 . 1 . 1 45 45 LEU CD1 C 13 25.867 0.052 . 1 . . . . A 1118 LEU CD1 . 34743 1 484 . 1 . 1 45 45 LEU CD2 C 13 23.678 0.041 . 1 . . . . A 1118 LEU CD2 . 34743 1 485 . 1 . 1 45 45 LEU N N 15 119.261 0.118 . 1 . . . . A 1118 LEU N . 34743 1 486 . 1 . 1 46 46 ASP H H 1 7.714 0.000 . 1 . . . . A 1119 ASP H . 34743 1 487 . 1 . 1 46 46 ASP HA H 1 4.801 0.004 . 1 . . . . A 1119 ASP HA . 34743 1 488 . 1 . 1 46 46 ASP HB2 H 1 2.807 0.000 . 2 . . . . A 1119 ASP HB2 . 34743 1 489 . 1 . 1 46 46 ASP HB3 H 1 3.219 0.005 . 2 . . . . A 1119 ASP HB3 . 34743 1 490 . 1 . 1 46 46 ASP C C 13 176.225 0.000 . 1 . . . . A 1119 ASP C . 34743 1 491 . 1 . 1 46 46 ASP CA C 13 51.767 0.112 . 1 . . . . A 1119 ASP CA . 34743 1 492 . 1 . 1 46 46 ASP CB C 13 41.693 0.030 . 1 . . . . A 1119 ASP CB . 34743 1 493 . 1 . 1 46 46 ASP N N 15 121.809 0.000 . 1 . . . . A 1119 ASP N . 34743 1 494 . 1 . 1 47 47 SER H H 1 8.863 0.003 . 1 . . . . A 1120 SER H . 34743 1 495 . 1 . 1 47 47 SER HA H 1 4.201 0.000 . 1 . . . . A 1120 SER HA . 34743 1 496 . 1 . 1 47 47 SER HB2 H 1 4.224 0.000 . 2 . . . . A 1120 SER HB2 . 34743 1 497 . 1 . 1 47 47 SER HB3 H 1 4.224 0.000 . 2 . . . . A 1120 SER HB3 . 34743 1 498 . 1 . 1 47 47 SER C C 13 175.560 0.000 . 1 . . . . A 1120 SER C . 34743 1 499 . 1 . 1 47 47 SER CA C 13 61.042 0.000 . 1 . . . . A 1120 SER CA . 34743 1 500 . 1 . 1 47 47 SER CB C 13 65.707 0.000 . 1 . . . . A 1120 SER CB . 34743 1 501 . 1 . 1 47 47 SER N N 15 112.734 0.000 . 1 . . . . A 1120 SER N . 34743 1 502 . 1 . 1 48 48 VAL H H 1 7.562 0.002 . 1 . . . . A 1121 VAL H . 34743 1 503 . 1 . 1 48 48 VAL HA H 1 3.632 0.003 . 1 . . . . A 1121 VAL HA . 34743 1 504 . 1 . 1 48 48 VAL HB H 1 2.301 0.002 . 1 . . . . A 1121 VAL HB . 34743 1 505 . 1 . 1 48 48 VAL HG11 H 1 0.964 0.002 . 2 . . . . A 1121 VAL HG11 . 34743 1 506 . 1 . 1 48 48 VAL HG12 H 1 0.964 0.002 . 2 . . . . A 1121 VAL HG12 . 34743 1 507 . 1 . 1 48 48 VAL HG13 H 1 0.964 0.002 . 2 . . . . A 1121 VAL HG13 . 34743 1 508 . 1 . 1 48 48 VAL HG21 H 1 1.056 0.002 . 2 . . . . A 1121 VAL HG21 . 34743 1 509 . 1 . 1 48 48 VAL HG22 H 1 1.056 0.002 . 2 . . . . A 1121 VAL HG22 . 34743 1 510 . 1 . 1 48 48 VAL HG23 H 1 1.056 0.002 . 2 . . . . A 1121 VAL HG23 . 34743 1 511 . 1 . 1 48 48 VAL C C 13 179.314 0.000 . 1 . . . . A 1121 VAL C . 34743 1 512 . 1 . 1 48 48 VAL CA C 13 66.392 0.043 . 1 . . . . A 1121 VAL CA . 34743 1 513 . 1 . 1 48 48 VAL CB C 13 31.556 0.043 . 1 . . . . A 1121 VAL CB . 34743 1 514 . 1 . 1 48 48 VAL CG1 C 13 20.916 0.032 . 1 . . . . A 1121 VAL CG1 . 34743 1 515 . 1 . 1 48 48 VAL CG2 C 13 22.539 0.050 . 1 . . . . A 1121 VAL CG2 . 34743 1 516 . 1 . 1 48 48 VAL N N 15 122.173 0.000 . 1 . . . . A 1121 VAL N . 34743 1 517 . 1 . 1 49 49 MET H H 1 8.532 0.004 . 1 . . . . A 1122 MET H . 34743 1 518 . 1 . 1 49 49 MET HA H 1 4.430 0.005 . 1 . . . . A 1122 MET HA . 34743 1 519 . 1 . 1 49 49 MET HB2 H 1 2.014 0.004 . 2 . . . . A 1122 MET HB2 . 34743 1 520 . 1 . 1 49 49 MET HB3 H 1 2.265 0.003 . 2 . . . . A 1122 MET HB3 . 34743 1 521 . 1 . 1 49 49 MET HG2 H 1 2.709 0.002 . 2 . . . . A 1122 MET HG2 . 34743 1 522 . 1 . 1 49 49 MET HG3 H 1 2.709 0.002 . 2 . . . . A 1122 MET HG3 . 34743 1 523 . 1 . 1 49 49 MET HE1 H 1 2.132 0.000 . 1 . . . . A 1122 MET HE1 . 34743 1 524 . 1 . 1 49 49 MET HE2 H 1 2.132 0.000 . 1 . . . . A 1122 MET HE2 . 34743 1 525 . 1 . 1 49 49 MET HE3 H 1 2.132 0.000 . 1 . . . . A 1122 MET HE3 . 34743 1 526 . 1 . 1 49 49 MET C C 13 178.838 0.000 . 1 . . . . A 1122 MET C . 34743 1 527 . 1 . 1 49 49 MET CA C 13 57.431 0.055 . 1 . . . . A 1122 MET CA . 34743 1 528 . 1 . 1 49 49 MET CB C 13 32.691 0.074 . 1 . . . . A 1122 MET CB . 34743 1 529 . 1 . 1 49 49 MET CG C 13 32.754 0.023 . 1 . . . . A 1122 MET CG . 34743 1 530 . 1 . 1 49 49 MET CE C 13 17.184 0.000 . 1 . . . . A 1122 MET CE . 34743 1 531 . 1 . 1 49 49 MET N N 15 121.563 0.025 . 1 . . . . A 1122 MET N . 34743 1 532 . 1 . 1 50 50 ILE H H 1 8.579 0.015 . 1 . . . . A 1123 ILE H . 34743 1 533 . 1 . 1 50 50 ILE HA H 1 3.596 0.005 . 1 . . . . A 1123 ILE HA . 34743 1 534 . 1 . 1 50 50 ILE HB H 1 1.918 0.001 . 1 . . . . A 1123 ILE HB . 34743 1 535 . 1 . 1 50 50 ILE HG12 H 1 1.552 0.002 . 2 . . . . A 1123 ILE HG12 . 34743 1 536 . 1 . 1 50 50 ILE HG13 H 1 1.040 0.003 . 2 . . . . A 1123 ILE HG13 . 34743 1 537 . 1 . 1 50 50 ILE HG21 H 1 0.616 0.001 . 1 . . . . A 1123 ILE HG21 . 34743 1 538 . 1 . 1 50 50 ILE HG22 H 1 0.616 0.001 . 1 . . . . A 1123 ILE HG22 . 34743 1 539 . 1 . 1 50 50 ILE HG23 H 1 0.616 0.001 . 1 . . . . A 1123 ILE HG23 . 34743 1 540 . 1 . 1 50 50 ILE HD11 H 1 0.608 0.001 . 1 . . . . A 1123 ILE HD11 . 34743 1 541 . 1 . 1 50 50 ILE HD12 H 1 0.608 0.001 . 1 . . . . A 1123 ILE HD12 . 34743 1 542 . 1 . 1 50 50 ILE HD13 H 1 0.608 0.001 . 1 . . . . A 1123 ILE HD13 . 34743 1 543 . 1 . 1 50 50 ILE C C 13 177.744 0.000 . 1 . . . . A 1123 ILE C . 34743 1 544 . 1 . 1 50 50 ILE CA C 13 64.805 0.030 . 1 . . . . A 1123 ILE CA . 34743 1 545 . 1 . 1 50 50 ILE CB C 13 36.428 0.043 . 1 . . . . A 1123 ILE CB . 34743 1 546 . 1 . 1 50 50 ILE CG1 C 13 29.569 0.031 . 1 . . . . A 1123 ILE CG1 . 34743 1 547 . 1 . 1 50 50 ILE CG2 C 13 18.064 0.035 . 1 . . . . A 1123 ILE CG2 . 34743 1 548 . 1 . 1 50 50 ILE CD1 C 13 11.910 0.022 . 1 . . . . A 1123 ILE CD1 . 34743 1 549 . 1 . 1 50 50 ILE N N 15 120.508 0.053 . 1 . . . . A 1123 ILE N . 34743 1 550 . 1 . 1 51 51 ARG H H 1 7.851 0.000 . 1 . . . . A 1124 ARG H . 34743 1 551 . 1 . 1 51 51 ARG HA H 1 3.921 0.006 . 1 . . . . A 1124 ARG HA . 34743 1 552 . 1 . 1 51 51 ARG HB2 H 1 1.976 0.001 . 2 . . . . A 1124 ARG HB2 . 34743 1 553 . 1 . 1 51 51 ARG HB3 H 1 1.976 0.001 . 2 . . . . A 1124 ARG HB3 . 34743 1 554 . 1 . 1 51 51 ARG HG2 H 1 1.922 0.000 . 2 . . . . A 1124 ARG HG2 . 34743 1 555 . 1 . 1 51 51 ARG HG3 H 1 1.559 0.020 . 2 . . . . A 1124 ARG HG3 . 34743 1 556 . 1 . 1 51 51 ARG HD2 H 1 3.187 0.007 . 2 . . . . A 1124 ARG HD2 . 34743 1 557 . 1 . 1 51 51 ARG HD3 H 1 3.319 0.004 . 2 . . . . A 1124 ARG HD3 . 34743 1 558 . 1 . 1 51 51 ARG HE H 1 7.583 0.000 . 1 . . . . A 1124 ARG HE . 34743 1 559 . 1 . 1 51 51 ARG C C 13 179.196 0.000 . 1 . . . . A 1124 ARG C . 34743 1 560 . 1 . 1 51 51 ARG CA C 13 60.474 0.045 . 1 . . . . A 1124 ARG CA . 34743 1 561 . 1 . 1 51 51 ARG CB C 13 29.595 0.201 . 1 . . . . A 1124 ARG CB . 34743 1 562 . 1 . 1 51 51 ARG CG C 13 29.038 0.000 . 1 . . . . A 1124 ARG CG . 34743 1 563 . 1 . 1 51 51 ARG CD C 13 43.359 0.091 . 1 . . . . A 1124 ARG CD . 34743 1 564 . 1 . 1 51 51 ARG N N 15 119.156 0.036 . 1 . . . . A 1124 ARG N . 34743 1 565 . 1 . 1 51 51 ARG NE N 15 84.401 0.000 . 1 . . . . A 1124 ARG NE . 34743 1 566 . 1 . 1 52 52 ALA H H 1 8.124 0.000 . 1 . . . . A 1125 ALA H . 34743 1 567 . 1 . 1 52 52 ALA HA H 1 4.188 0.002 . 1 . . . . A 1125 ALA HA . 34743 1 568 . 1 . 1 52 52 ALA HB1 H 1 1.542 0.000 . 1 . . . . A 1125 ALA HB1 . 34743 1 569 . 1 . 1 52 52 ALA HB2 H 1 1.542 0.000 . 1 . . . . A 1125 ALA HB2 . 34743 1 570 . 1 . 1 52 52 ALA HB3 H 1 1.542 0.000 . 1 . . . . A 1125 ALA HB3 . 34743 1 571 . 1 . 1 52 52 ALA C C 13 180.631 0.000 . 1 . . . . A 1125 ALA C . 34743 1 572 . 1 . 1 52 52 ALA CA C 13 55.173 0.041 . 1 . . . . A 1125 ALA CA . 34743 1 573 . 1 . 1 52 52 ALA CB C 13 17.802 0.123 . 1 . . . . A 1125 ALA CB . 34743 1 574 . 1 . 1 52 52 ALA N N 15 123.686 0.000 . 1 . . . . A 1125 ALA N . 34743 1 575 . 1 . 1 53 53 LEU H H 1 8.801 0.000 . 1 . . . . A 1126 LEU H . 34743 1 576 . 1 . 1 53 53 LEU HA H 1 4.046 0.003 . 1 . . . . A 1126 LEU HA . 34743 1 577 . 1 . 1 53 53 LEU HB2 H 1 1.636 0.002 . 2 . . . . A 1126 LEU HB2 . 34743 1 578 . 1 . 1 53 53 LEU HB3 H 1 1.732 0.002 . 2 . . . . A 1126 LEU HB3 . 34743 1 579 . 1 . 1 53 53 LEU HD11 H 1 0.870 0.002 . 2 . . . . A 1126 LEU HD11 . 34743 1 580 . 1 . 1 53 53 LEU HD12 H 1 0.870 0.002 . 2 . . . . A 1126 LEU HD12 . 34743 1 581 . 1 . 1 53 53 LEU HD13 H 1 0.870 0.002 . 2 . . . . A 1126 LEU HD13 . 34743 1 582 . 1 . 1 53 53 LEU HD21 H 1 0.854 0.001 . 2 . . . . A 1126 LEU HD21 . 34743 1 583 . 1 . 1 53 53 LEU HD22 H 1 0.854 0.001 . 2 . . . . A 1126 LEU HD22 . 34743 1 584 . 1 . 1 53 53 LEU HD23 H 1 0.854 0.001 . 2 . . . . A 1126 LEU HD23 . 34743 1 585 . 1 . 1 53 53 LEU C C 13 178.292 0.000 . 1 . . . . A 1126 LEU C . 34743 1 586 . 1 . 1 53 53 LEU CA C 13 57.646 0.070 . 1 . . . . A 1126 LEU CA . 34743 1 587 . 1 . 1 53 53 LEU CB C 13 41.975 0.083 . 1 . . . . A 1126 LEU CB . 34743 1 588 . 1 . 1 53 53 LEU CG C 13 26.865 0.007 . 1 . . . . A 1126 LEU CG . 34743 1 589 . 1 . 1 53 53 LEU CD1 C 13 24.752 0.044 . 1 . . . . A 1126 LEU CD1 . 34743 1 590 . 1 . 1 53 53 LEU CD2 C 13 25.996 0.055 . 1 . . . . A 1126 LEU CD2 . 34743 1 591 . 1 . 1 53 53 LEU N N 15 120.213 0.000 . 1 . . . . A 1126 LEU N . 34743 1 592 . 1 . 1 54 54 ALA H H 1 8.451 0.010 . 1 . . . . A 1127 ALA H . 34743 1 593 . 1 . 1 54 54 ALA HA H 1 3.841 0.002 . 1 . . . . A 1127 ALA HA . 34743 1 594 . 1 . 1 54 54 ALA HB1 H 1 1.404 0.002 . 1 . . . . A 1127 ALA HB1 . 34743 1 595 . 1 . 1 54 54 ALA HB2 H 1 1.404 0.002 . 1 . . . . A 1127 ALA HB2 . 34743 1 596 . 1 . 1 54 54 ALA HB3 H 1 1.404 0.002 . 1 . . . . A 1127 ALA HB3 . 34743 1 597 . 1 . 1 54 54 ALA C C 13 180.358 0.000 . 1 . . . . A 1127 ALA C . 34743 1 598 . 1 . 1 54 54 ALA CA C 13 55.769 0.107 . 1 . . . . A 1127 ALA CA . 34743 1 599 . 1 . 1 54 54 ALA CB C 13 16.964 0.069 . 1 . . . . A 1127 ALA CB . 34743 1 600 . 1 . 1 54 54 ALA N N 15 121.512 0.025 . 1 . . . . A 1127 ALA N . 34743 1 601 . 1 . 1 55 55 SER H H 1 8.165 0.000 . 1 . . . . A 1128 SER H . 34743 1 602 . 1 . 1 55 55 SER HA H 1 4.276 0.007 . 1 . . . . A 1128 SER HA . 34743 1 603 . 1 . 1 55 55 SER HB2 H 1 4.040 0.000 . 2 . . . . A 1128 SER HB2 . 34743 1 604 . 1 . 1 55 55 SER HB3 H 1 4.040 0.000 . 2 . . . . A 1128 SER HB3 . 34743 1 605 . 1 . 1 55 55 SER C C 13 177.427 0.000 . 1 . . . . A 1128 SER C . 34743 1 606 . 1 . 1 55 55 SER CA C 13 62.163 0.204 . 1 . . . . A 1128 SER CA . 34743 1 607 . 1 . 1 55 55 SER CB C 13 62.532 0.093 . 1 . . . . A 1128 SER CB . 34743 1 608 . 1 . 1 55 55 SER N N 15 115.426 0.025 . 1 . . . . A 1128 SER N . 34743 1 609 . 1 . 1 56 56 ARG H H 1 8.307 0.005 . 1 . . . . A 1129 ARG H . 34743 1 610 . 1 . 1 56 56 ARG HA H 1 4.161 0.002 . 1 . . . . A 1129 ARG HA . 34743 1 611 . 1 . 1 56 56 ARG HB2 H 1 1.727 0.003 . 2 . . . . A 1129 ARG HB2 . 34743 1 612 . 1 . 1 56 56 ARG HB3 H 1 1.866 0.001 . 2 . . . . A 1129 ARG HB3 . 34743 1 613 . 1 . 1 56 56 ARG HG2 H 1 1.624 0.004 . 2 . . . . A 1129 ARG HG2 . 34743 1 614 . 1 . 1 56 56 ARG HG3 H 1 1.825 0.005 . 2 . . . . A 1129 ARG HG3 . 34743 1 615 . 1 . 1 56 56 ARG HD2 H 1 3.155 0.000 . 2 . . . . A 1129 ARG HD2 . 34743 1 616 . 1 . 1 56 56 ARG HD3 H 1 3.199 0.000 . 2 . . . . A 1129 ARG HD3 . 34743 1 617 . 1 . 1 56 56 ARG HE H 1 7.586 0.000 . 1 . . . . A 1129 ARG HE . 34743 1 618 . 1 . 1 56 56 ARG C C 13 179.320 0.000 . 1 . . . . A 1129 ARG C . 34743 1 619 . 1 . 1 56 56 ARG CA C 13 58.864 0.022 . 1 . . . . A 1129 ARG CA . 34743 1 620 . 1 . 1 56 56 ARG CB C 13 29.302 0.061 . 1 . . . . A 1129 ARG CB . 34743 1 621 . 1 . 1 56 56 ARG CG C 13 26.699 0.096 . 1 . . . . A 1129 ARG CG . 34743 1 622 . 1 . 1 56 56 ARG CD C 13 42.096 0.019 . 1 . . . . A 1129 ARG CD . 34743 1 623 . 1 . 1 56 56 ARG N N 15 123.157 0.013 . 1 . . . . A 1129 ARG N . 34743 1 624 . 1 . 1 56 56 ARG NE N 15 83.554 0.000 . 1 . . . . A 1129 ARG NE . 34743 1 625 . 1 . 1 57 57 LEU H H 1 9.082 0.003 . 1 . . . . A 1130 LEU H . 34743 1 626 . 1 . 1 57 57 LEU HA H 1 3.950 0.003 . 1 . . . . A 1130 LEU HA . 34743 1 627 . 1 . 1 57 57 LEU HB2 H 1 2.042 0.002 . 2 . . . . A 1130 LEU HB2 . 34743 1 628 . 1 . 1 57 57 LEU HB3 H 1 1.334 0.002 . 2 . . . . A 1130 LEU HB3 . 34743 1 629 . 1 . 1 57 57 LEU HG H 1 1.762 0.004 . 1 . . . . A 1130 LEU HG . 34743 1 630 . 1 . 1 57 57 LEU HD11 H 1 0.762 0.002 . 2 . . . . A 1130 LEU HD11 . 34743 1 631 . 1 . 1 57 57 LEU HD12 H 1 0.762 0.002 . 2 . . . . A 1130 LEU HD12 . 34743 1 632 . 1 . 1 57 57 LEU HD13 H 1 0.762 0.002 . 2 . . . . A 1130 LEU HD13 . 34743 1 633 . 1 . 1 57 57 LEU HD21 H 1 0.901 0.002 . 2 . . . . A 1130 LEU HD21 . 34743 1 634 . 1 . 1 57 57 LEU HD22 H 1 0.901 0.002 . 2 . . . . A 1130 LEU HD22 . 34743 1 635 . 1 . 1 57 57 LEU HD23 H 1 0.901 0.002 . 2 . . . . A 1130 LEU HD23 . 34743 1 636 . 1 . 1 57 57 LEU C C 13 179.186 0.000 . 1 . . . . A 1130 LEU C . 34743 1 637 . 1 . 1 57 57 LEU CA C 13 58.524 0.084 . 1 . . . . A 1130 LEU CA . 34743 1 638 . 1 . 1 57 57 LEU CB C 13 41.883 0.050 . 1 . . . . A 1130 LEU CB . 34743 1 639 . 1 . 1 57 57 LEU CG C 13 27.381 0.048 . 1 . . . . A 1130 LEU CG . 34743 1 640 . 1 . 1 57 57 LEU CD1 C 13 26.797 0.056 . 1 . . . . A 1130 LEU CD1 . 34743 1 641 . 1 . 1 57 57 LEU CD2 C 13 23.818 0.046 . 1 . . . . A 1130 LEU CD2 . 34743 1 642 . 1 . 1 57 57 LEU N N 15 118.764 0.022 . 1 . . . . A 1130 LEU N . 34743 1 643 . 1 . 1 58 58 SER H H 1 8.195 0.003 . 1 . . . . A 1131 SER H . 34743 1 644 . 1 . 1 58 58 SER HA H 1 4.891 0.004 . 1 . . . . A 1131 SER HA . 34743 1 645 . 1 . 1 58 58 SER HB2 H 1 4.234 0.002 . 2 . . . . A 1131 SER HB2 . 34743 1 646 . 1 . 1 58 58 SER HB3 H 1 3.793 0.002 . 2 . . . . A 1131 SER HB3 . 34743 1 647 . 1 . 1 58 58 SER C C 13 174.918 0.000 . 1 . . . . A 1131 SER C . 34743 1 648 . 1 . 1 58 58 SER CA C 13 61.433 0.206 . 1 . . . . A 1131 SER CA . 34743 1 649 . 1 . 1 58 58 SER CB C 13 63.230 0.040 . 1 . . . . A 1131 SER CB . 34743 1 650 . 1 . 1 58 58 SER N N 15 115.222 0.025 . 1 . . . . A 1131 SER N . 34743 1 651 . 1 . 1 59 59 ALA H H 1 7.500 0.003 . 1 . . . . A 1132 ALA H . 34743 1 652 . 1 . 1 59 59 ALA HA H 1 4.211 0.001 . 1 . . . . A 1132 ALA HA . 34743 1 653 . 1 . 1 59 59 ALA HB1 H 1 1.530 0.002 . 1 . . . . A 1132 ALA HB1 . 34743 1 654 . 1 . 1 59 59 ALA HB2 H 1 1.530 0.002 . 1 . . . . A 1132 ALA HB2 . 34743 1 655 . 1 . 1 59 59 ALA HB3 H 1 1.530 0.002 . 1 . . . . A 1132 ALA HB3 . 34743 1 656 . 1 . 1 59 59 ALA C C 13 179.478 0.000 . 1 . . . . A 1132 ALA C . 34743 1 657 . 1 . 1 59 59 ALA CA C 13 53.821 0.031 . 1 . . . . A 1132 ALA CA . 34743 1 658 . 1 . 1 59 59 ALA CB C 13 19.256 0.023 . 1 . . . . A 1132 ALA CB . 34743 1 659 . 1 . 1 59 59 ALA N N 15 121.837 0.026 . 1 . . . . A 1132 ALA N . 34743 1 660 . 1 . 1 60 60 GLU H H 1 7.886 0.003 . 1 . . . . A 1133 GLU H . 34743 1 661 . 1 . 1 60 60 GLU HA H 1 4.373 0.002 . 1 . . . . A 1133 GLU HA . 34743 1 662 . 1 . 1 60 60 GLU HB2 H 1 1.906 0.004 . 2 . . . . A 1133 GLU HB2 . 34743 1 663 . 1 . 1 60 60 GLU HB3 H 1 2.085 0.001 . 2 . . . . A 1133 GLU HB3 . 34743 1 664 . 1 . 1 60 60 GLU HG2 H 1 2.281 0.003 . 2 . . . . A 1133 GLU HG2 . 34743 1 665 . 1 . 1 60 60 GLU HG3 H 1 2.413 0.002 . 2 . . . . A 1133 GLU HG3 . 34743 1 666 . 1 . 1 60 60 GLU C C 13 176.887 0.000 . 1 . . . . A 1133 GLU C . 34743 1 667 . 1 . 1 60 60 GLU CA C 13 57.388 0.050 . 1 . . . . A 1133 GLU CA . 34743 1 668 . 1 . 1 60 60 GLU CB C 13 32.377 0.111 . 1 . . . . A 1133 GLU CB . 34743 1 669 . 1 . 1 60 60 GLU CG C 13 36.359 0.062 . 1 . . . . A 1133 GLU CG . 34743 1 670 . 1 . 1 60 60 GLU N N 15 113.577 0.016 . 1 . . . . A 1133 GLU N . 34743 1 671 . 1 . 1 61 61 VAL H H 1 8.711 0.003 . 1 . . . . A 1134 VAL H . 34743 1 672 . 1 . 1 61 61 VAL HA H 1 4.159 0.001 . 1 . . . . A 1134 VAL HA . 34743 1 673 . 1 . 1 61 61 VAL HB H 1 2.086 0.002 . 1 . . . . A 1134 VAL HB . 34743 1 674 . 1 . 1 61 61 VAL HG11 H 1 0.847 0.001 . 2 . . . . A 1134 VAL HG11 . 34743 1 675 . 1 . 1 61 61 VAL HG12 H 1 0.847 0.001 . 2 . . . . A 1134 VAL HG12 . 34743 1 676 . 1 . 1 61 61 VAL HG13 H 1 0.847 0.001 . 2 . . . . A 1134 VAL HG13 . 34743 1 677 . 1 . 1 61 61 VAL HG21 H 1 0.847 0.001 . 2 . . . . A 1134 VAL HG21 . 34743 1 678 . 1 . 1 61 61 VAL HG22 H 1 0.847 0.001 . 2 . . . . A 1134 VAL HG22 . 34743 1 679 . 1 . 1 61 61 VAL HG23 H 1 0.847 0.001 . 2 . . . . A 1134 VAL HG23 . 34743 1 680 . 1 . 1 61 61 VAL C C 13 173.963 0.000 . 1 . . . . A 1134 VAL C . 34743 1 681 . 1 . 1 61 61 VAL CA C 13 64.636 0.037 . 1 . . . . A 1134 VAL CA . 34743 1 682 . 1 . 1 61 61 VAL CB C 13 34.243 0.035 . 1 . . . . A 1134 VAL CB . 34743 1 683 . 1 . 1 61 61 VAL CG1 C 13 21.702 0.035 . 1 . . . . A 1134 VAL CG1 . 34743 1 684 . 1 . 1 61 61 VAL CG2 C 13 21.672 0.017 . 1 . . . . A 1134 VAL CG2 . 34743 1 685 . 1 . 1 61 61 VAL N N 15 118.843 0.015 . 1 . . . . A 1134 VAL N . 34743 1 686 . 1 . 1 62 62 ALA H H 1 8.253 0.000 . 1 . . . . A 1135 ALA H . 34743 1 687 . 1 . 1 62 62 ALA HA H 1 4.596 0.006 . 1 . . . . A 1135 ALA HA . 34743 1 688 . 1 . 1 62 62 ALA HB1 H 1 1.314 0.001 . 1 . . . . A 1135 ALA HB1 . 34743 1 689 . 1 . 1 62 62 ALA HB2 H 1 1.314 0.001 . 1 . . . . A 1135 ALA HB2 . 34743 1 690 . 1 . 1 62 62 ALA HB3 H 1 1.314 0.001 . 1 . . . . A 1135 ALA HB3 . 34743 1 691 . 1 . 1 62 62 ALA CA C 13 50.842 0.086 . 1 . . . . A 1135 ALA CA . 34743 1 692 . 1 . 1 62 62 ALA CB C 13 19.309 0.037 . 1 . . . . A 1135 ALA CB . 34743 1 693 . 1 . 1 62 62 ALA N N 15 123.188 0.000 . 1 . . . . A 1135 ALA N . 34743 1 694 . 1 . 1 63 63 PRO HA H 1 4.150 0.005 . 1 . . . . A 1136 PRO HA . 34743 1 695 . 1 . 1 63 63 PRO HB2 H 1 1.918 0.000 . 2 . . . . A 1136 PRO HB2 . 34743 1 696 . 1 . 1 63 63 PRO HB3 H 1 2.220 0.003 . 2 . . . . A 1136 PRO HB3 . 34743 1 697 . 1 . 1 63 63 PRO HG2 H 1 1.975 0.002 . 2 . . . . A 1136 PRO HG2 . 34743 1 698 . 1 . 1 63 63 PRO HG3 H 1 2.132 0.002 . 2 . . . . A 1136 PRO HG3 . 34743 1 699 . 1 . 1 63 63 PRO HD2 H 1 3.501 0.003 . 2 . . . . A 1136 PRO HD2 . 34743 1 700 . 1 . 1 63 63 PRO HD3 H 1 3.762 0.002 . 2 . . . . A 1136 PRO HD3 . 34743 1 701 . 1 . 1 63 63 PRO C C 13 176.376 0.000 . 1 . . . . A 1136 PRO C . 34743 1 702 . 1 . 1 63 63 PRO CA C 13 64.624 0.032 . 1 . . . . A 1136 PRO CA . 34743 1 703 . 1 . 1 63 63 PRO CB C 13 31.534 0.045 . 1 . . . . A 1136 PRO CB . 34743 1 704 . 1 . 1 63 63 PRO CG C 13 27.799 0.032 . 1 . . . . A 1136 PRO CG . 34743 1 705 . 1 . 1 63 63 PRO CD C 13 49.862 0.059 . 1 . . . . A 1136 PRO CD . 34743 1 706 . 1 . 1 64 64 VAL H H 1 8.391 0.005 . 1 . . . . A 1137 VAL H . 34743 1 707 . 1 . 1 64 64 VAL HA H 1 4.270 0.002 . 1 . . . . A 1137 VAL HA . 34743 1 708 . 1 . 1 64 64 VAL HB H 1 2.031 0.002 . 1 . . . . A 1137 VAL HB . 34743 1 709 . 1 . 1 64 64 VAL HG11 H 1 0.943 0.003 . 2 . . . . A 1137 VAL HG11 . 34743 1 710 . 1 . 1 64 64 VAL HG12 H 1 0.943 0.003 . 2 . . . . A 1137 VAL HG12 . 34743 1 711 . 1 . 1 64 64 VAL HG13 H 1 0.943 0.003 . 2 . . . . A 1137 VAL HG13 . 34743 1 712 . 1 . 1 64 64 VAL HG21 H 1 0.867 0.002 . 2 . . . . A 1137 VAL HG21 . 34743 1 713 . 1 . 1 64 64 VAL HG22 H 1 0.867 0.002 . 2 . . . . A 1137 VAL HG22 . 34743 1 714 . 1 . 1 64 64 VAL HG23 H 1 0.867 0.002 . 2 . . . . A 1137 VAL HG23 . 34743 1 715 . 1 . 1 64 64 VAL C C 13 174.276 0.000 . 1 . . . . A 1137 VAL C . 34743 1 716 . 1 . 1 64 64 VAL CA C 13 61.385 0.121 . 1 . . . . A 1137 VAL CA . 34743 1 717 . 1 . 1 64 64 VAL CB C 13 35.501 0.078 . 1 . . . . A 1137 VAL CB . 34743 1 718 . 1 . 1 64 64 VAL CG1 C 13 22.085 0.042 . 1 . . . . A 1137 VAL CG1 . 34743 1 719 . 1 . 1 64 64 VAL CG2 C 13 21.607 0.038 . 1 . . . . A 1137 VAL CG2 . 34743 1 720 . 1 . 1 64 64 VAL N N 15 124.828 0.014 . 1 . . . . A 1137 VAL N . 34743 1 721 . 1 . 1 65 65 GLY H H 1 7.875 0.009 . 1 . . . . A 1138 GLY H . 34743 1 722 . 1 . 1 65 65 GLY HA2 H 1 4.603 0.005 . 2 . . . . A 1138 GLY HA2 . 34743 1 723 . 1 . 1 65 65 GLY HA3 H 1 3.869 0.001 . 2 . . . . A 1138 GLY HA3 . 34743 1 724 . 1 . 1 65 65 GLY CA C 13 43.328 0.120 . 1 . . . . A 1138 GLY CA . 34743 1 725 . 1 . 1 65 65 GLY N N 15 112.916 0.035 . 1 . . . . A 1138 GLY N . 34743 1 726 . 1 . 1 66 66 PRO HA H 1 3.822 0.001 . 1 . . . . A 1139 PRO HA . 34743 1 727 . 1 . 1 66 66 PRO HB2 H 1 2.017 0.002 . 2 . . . . A 1139 PRO HB2 . 34743 1 728 . 1 . 1 66 66 PRO HB3 H 1 1.982 0.002 . 2 . . . . A 1139 PRO HB3 . 34743 1 729 . 1 . 1 66 66 PRO HG2 H 1 2.025 0.002 . 2 . . . . A 1139 PRO HG2 . 34743 1 730 . 1 . 1 66 66 PRO HG3 H 1 2.199 0.002 . 2 . . . . A 1139 PRO HG3 . 34743 1 731 . 1 . 1 66 66 PRO HD2 H 1 3.679 0.003 . 2 . . . . A 1139 PRO HD2 . 34743 1 732 . 1 . 1 66 66 PRO HD3 H 1 3.877 0.002 . 2 . . . . A 1139 PRO HD3 . 34743 1 733 . 1 . 1 66 66 PRO C C 13 177.435 0.000 . 1 . . . . A 1139 PRO C . 34743 1 734 . 1 . 1 66 66 PRO CA C 13 65.384 0.106 . 1 . . . . A 1139 PRO CA . 34743 1 735 . 1 . 1 66 66 PRO CB C 13 31.635 0.041 . 1 . . . . A 1139 PRO CB . 34743 1 736 . 1 . 1 66 66 PRO CG C 13 27.669 0.026 . 1 . . . . A 1139 PRO CG . 34743 1 737 . 1 . 1 66 66 PRO CD C 13 49.452 0.055 . 1 . . . . A 1139 PRO CD . 34743 1 738 . 1 . 1 67 67 GLU H H 1 9.250 0.000 . 1 . . . . A 1140 GLU H . 34743 1 739 . 1 . 1 67 67 GLU HA H 1 4.016 0.017 . 1 . . . . A 1140 GLU HA . 34743 1 740 . 1 . 1 67 67 GLU HB2 H 1 1.981 0.001 . 2 . . . . A 1140 GLU HB2 . 34743 1 741 . 1 . 1 67 67 GLU HB3 H 1 2.053 0.007 . 2 . . . . A 1140 GLU HB3 . 34743 1 742 . 1 . 1 67 67 GLU HG2 H 1 2.325 0.005 . 2 . . . . A 1140 GLU HG2 . 34743 1 743 . 1 . 1 67 67 GLU HG3 H 1 2.325 0.005 . 2 . . . . A 1140 GLU HG3 . 34743 1 744 . 1 . 1 67 67 GLU C C 13 178.581 0.000 . 1 . . . . A 1140 GLU C . 34743 1 745 . 1 . 1 67 67 GLU CA C 13 59.105 0.045 . 1 . . . . A 1140 GLU CA . 34743 1 746 . 1 . 1 67 67 GLU CB C 13 27.639 0.121 . 1 . . . . A 1140 GLU CB . 34743 1 747 . 1 . 1 67 67 GLU CG C 13 36.043 0.081 . 1 . . . . A 1140 GLU CG . 34743 1 748 . 1 . 1 67 67 GLU N N 15 115.936 0.000 . 1 . . . . A 1140 GLU N . 34743 1 749 . 1 . 1 68 68 MET H H 1 7.568 0.000 . 1 . . . . A 1141 MET H . 34743 1 750 . 1 . 1 68 68 MET HA H 1 4.140 0.003 . 1 . . . . A 1141 MET HA . 34743 1 751 . 1 . 1 68 68 MET HB2 H 1 2.040 0.001 . 2 . . . . A 1141 MET HB2 . 34743 1 752 . 1 . 1 68 68 MET HB3 H 1 2.156 0.003 . 2 . . . . A 1141 MET HB3 . 34743 1 753 . 1 . 1 68 68 MET HG2 H 1 2.451 0.002 . 2 . . . . A 1141 MET HG2 . 34743 1 754 . 1 . 1 68 68 MET HG3 H 1 2.511 0.002 . 2 . . . . A 1141 MET HG3 . 34743 1 755 . 1 . 1 68 68 MET HE1 H 1 1.986 0.000 . 1 . . . . A 1141 MET HE1 . 34743 1 756 . 1 . 1 68 68 MET HE2 H 1 1.986 0.000 . 1 . . . . A 1141 MET HE2 . 34743 1 757 . 1 . 1 68 68 MET HE3 H 1 1.986 0.000 . 1 . . . . A 1141 MET HE3 . 34743 1 758 . 1 . 1 68 68 MET C C 13 177.027 0.000 . 1 . . . . A 1141 MET C . 34743 1 759 . 1 . 1 68 68 MET CA C 13 57.253 0.044 . 1 . . . . A 1141 MET CA . 34743 1 760 . 1 . 1 68 68 MET CB C 13 32.740 0.064 . 1 . . . . A 1141 MET CB . 34743 1 761 . 1 . 1 68 68 MET CG C 13 31.983 0.030 . 1 . . . . A 1141 MET CG . 34743 1 762 . 1 . 1 68 68 MET CE C 13 16.782 0.000 . 1 . . . . A 1141 MET CE . 34743 1 763 . 1 . 1 68 68 MET N N 15 118.741 0.000 . 1 . . . . A 1141 MET N . 34743 1 764 . 1 . 1 69 69 LEU H H 1 7.379 0.000 . 1 . . . . A 1142 LEU H . 34743 1 765 . 1 . 1 69 69 LEU HA H 1 4.052 0.003 . 1 . . . . A 1142 LEU HA . 34743 1 766 . 1 . 1 69 69 LEU HB2 H 1 1.677 0.002 . 2 . . . . A 1142 LEU HB2 . 34743 1 767 . 1 . 1 69 69 LEU HB3 H 1 1.305 0.003 . 2 . . . . A 1142 LEU HB3 . 34743 1 768 . 1 . 1 69 69 LEU HG H 1 1.536 0.002 . 1 . . . . A 1142 LEU HG . 34743 1 769 . 1 . 1 69 69 LEU HD11 H 1 0.746 0.002 . 2 . . . . A 1142 LEU HD11 . 34743 1 770 . 1 . 1 69 69 LEU HD12 H 1 0.746 0.002 . 2 . . . . A 1142 LEU HD12 . 34743 1 771 . 1 . 1 69 69 LEU HD13 H 1 0.746 0.002 . 2 . . . . A 1142 LEU HD13 . 34743 1 772 . 1 . 1 69 69 LEU HD21 H 1 0.641 0.001 . 2 . . . . A 1142 LEU HD21 . 34743 1 773 . 1 . 1 69 69 LEU HD22 H 1 0.641 0.001 . 2 . . . . A 1142 LEU HD22 . 34743 1 774 . 1 . 1 69 69 LEU HD23 H 1 0.641 0.001 . 2 . . . . A 1142 LEU HD23 . 34743 1 775 . 1 . 1 69 69 LEU C C 13 177.332 0.000 . 1 . . . . A 1142 LEU C . 34743 1 776 . 1 . 1 69 69 LEU CA C 13 55.886 0.046 . 1 . . . . A 1142 LEU CA . 34743 1 777 . 1 . 1 69 69 LEU CB C 13 41.842 0.047 . 1 . . . . A 1142 LEU CB . 34743 1 778 . 1 . 1 69 69 LEU CG C 13 26.880 0.055 . 1 . . . . A 1142 LEU CG . 34743 1 779 . 1 . 1 69 69 LEU CD1 C 13 26.281 0.067 . 1 . . . . A 1142 LEU CD1 . 34743 1 780 . 1 . 1 69 69 LEU CD2 C 13 24.164 0.045 . 1 . . . . A 1142 LEU CD2 . 34743 1 781 . 1 . 1 69 69 LEU N N 15 115.843 0.000 . 1 . . . . A 1142 LEU N . 34743 1 782 . 1 . 1 70 70 PHE H H 1 7.441 0.000 . 1 . . . . A 1143 PHE H . 34743 1 783 . 1 . 1 70 70 PHE HA H 1 4.331 0.004 . 1 . . . . A 1143 PHE HA . 34743 1 784 . 1 . 1 70 70 PHE HB2 H 1 2.959 0.001 . 2 . . . . A 1143 PHE HB2 . 34743 1 785 . 1 . 1 70 70 PHE HB3 H 1 3.101 0.001 . 2 . . . . A 1143 PHE HB3 . 34743 1 786 . 1 . 1 70 70 PHE HD1 H 1 7.215 0.002 . 1 . . . . A 1143 PHE HD1 . 34743 1 787 . 1 . 1 70 70 PHE HD2 H 1 7.215 0.002 . 1 . . . . A 1143 PHE HD2 . 34743 1 788 . 1 . 1 70 70 PHE HE1 H 1 7.271 0.000 . 1 . . . . A 1143 PHE HE1 . 34743 1 789 . 1 . 1 70 70 PHE HE2 H 1 7.271 0.000 . 1 . . . . A 1143 PHE HE2 . 34743 1 790 . 1 . 1 70 70 PHE HZ H 1 7.237 0.001 . 1 . . . . A 1143 PHE HZ . 34743 1 791 . 1 . 1 70 70 PHE C C 13 176.857 0.000 . 1 . . . . A 1143 PHE C . 34743 1 792 . 1 . 1 70 70 PHE CA C 13 59.222 0.041 . 1 . . . . A 1143 PHE CA . 34743 1 793 . 1 . 1 70 70 PHE CB C 13 39.190 0.048 . 1 . . . . A 1143 PHE CB . 34743 1 794 . 1 . 1 70 70 PHE CD1 C 13 131.553 0.042 . 1 . . . . A 1143 PHE CD1 . 34743 1 795 . 1 . 1 70 70 PHE CE1 C 13 131.198 0.179 . 1 . . . . A 1143 PHE CE1 . 34743 1 796 . 1 . 1 70 70 PHE CZ C 13 129.409 0.121 . 1 . . . . A 1143 PHE CZ . 34743 1 797 . 1 . 1 70 70 PHE N N 15 116.387 0.000 . 1 . . . . A 1143 PHE N . 34743 1 798 . 1 . 1 71 71 GLY H H 1 8.120 0.000 . 1 . . . . A 1144 GLY H . 34743 1 799 . 1 . 1 71 71 GLY HA2 H 1 3.804 0.001 . 2 . . . . A 1144 GLY HA2 . 34743 1 800 . 1 . 1 71 71 GLY HA3 H 1 3.935 0.004 . 2 . . . . A 1144 GLY HA3 . 34743 1 801 . 1 . 1 71 71 GLY C C 13 174.472 0.000 . 1 . . . . A 1144 GLY C . 34743 1 802 . 1 . 1 71 71 GLY CA C 13 45.245 0.106 . 1 . . . . A 1144 GLY CA . 34743 1 803 . 1 . 1 71 71 GLY N N 15 107.872 0.000 . 1 . . . . A 1144 GLY N . 34743 1 804 . 1 . 1 72 72 LEU H H 1 7.218 0.000 . 1 . . . . A 1145 LEU H . 34743 1 805 . 1 . 1 72 72 LEU HA H 1 4.287 0.004 . 1 . . . . A 1145 LEU HA . 34743 1 806 . 1 . 1 72 72 LEU HB2 H 1 1.737 0.002 . 2 . . . . A 1145 LEU HB2 . 34743 1 807 . 1 . 1 72 72 LEU HB3 H 1 1.403 0.004 . 2 . . . . A 1145 LEU HB3 . 34743 1 808 . 1 . 1 72 72 LEU HG H 1 1.806 0.002 . 1 . . . . A 1145 LEU HG . 34743 1 809 . 1 . 1 72 72 LEU HD11 H 1 0.833 0.003 . 2 . . . . A 1145 LEU HD11 . 34743 1 810 . 1 . 1 72 72 LEU HD12 H 1 0.833 0.003 . 2 . . . . A 1145 LEU HD12 . 34743 1 811 . 1 . 1 72 72 LEU HD13 H 1 0.833 0.003 . 2 . . . . A 1145 LEU HD13 . 34743 1 812 . 1 . 1 72 72 LEU HD21 H 1 0.715 0.002 . 2 . . . . A 1145 LEU HD21 . 34743 1 813 . 1 . 1 72 72 LEU HD22 H 1 0.715 0.002 . 2 . . . . A 1145 LEU HD22 . 34743 1 814 . 1 . 1 72 72 LEU HD23 H 1 0.715 0.002 . 2 . . . . A 1145 LEU HD23 . 34743 1 815 . 1 . 1 72 72 LEU C C 13 177.589 0.000 . 1 . . . . A 1145 LEU C . 34743 1 816 . 1 . 1 72 72 LEU CA C 13 54.330 0.132 . 1 . . . . A 1145 LEU CA . 34743 1 817 . 1 . 1 72 72 LEU CB C 13 42.845 0.072 . 1 . . . . A 1145 LEU CB . 34743 1 818 . 1 . 1 72 72 LEU CG C 13 26.007 0.089 . 1 . . . . A 1145 LEU CG . 34743 1 819 . 1 . 1 72 72 LEU CD1 C 13 26.882 0.068 . 1 . . . . A 1145 LEU CD1 . 34743 1 820 . 1 . 1 72 72 LEU CD2 C 13 23.044 0.016 . 1 . . . . A 1145 LEU CD2 . 34743 1 821 . 1 . 1 72 72 LEU N N 15 120.118 0.000 . 1 . . . . A 1145 LEU N . 34743 1 822 . 1 . 1 73 73 ARG H H 1 9.390 0.000 . 1 . . . . A 1146 ARG H . 34743 1 823 . 1 . 1 73 73 ARG HA H 1 4.130 0.006 . 1 . . . . A 1146 ARG HA . 34743 1 824 . 1 . 1 73 73 ARG HB2 H 1 1.690 0.007 . 2 . . . . A 1146 ARG HB2 . 34743 1 825 . 1 . 1 73 73 ARG HB3 H 1 1.890 0.005 . 2 . . . . A 1146 ARG HB3 . 34743 1 826 . 1 . 1 73 73 ARG HG2 H 1 1.509 0.003 . 2 . . . . A 1146 ARG HG2 . 34743 1 827 . 1 . 1 73 73 ARG HG3 H 1 1.762 0.001 . 2 . . . . A 1146 ARG HG3 . 34743 1 828 . 1 . 1 73 73 ARG HD2 H 1 3.231 0.002 . 2 . . . . A 1146 ARG HD2 . 34743 1 829 . 1 . 1 73 73 ARG HD3 H 1 3.231 0.002 . 2 . . . . A 1146 ARG HD3 . 34743 1 830 . 1 . 1 73 73 ARG HE H 1 7.323 0.000 . 1 . . . . A 1146 ARG HE . 34743 1 831 . 1 . 1 73 73 ARG C C 13 176.930 0.000 . 1 . . . . A 1146 ARG C . 34743 1 832 . 1 . 1 73 73 ARG CA C 13 58.787 0.089 . 1 . . . . A 1146 ARG CA . 34743 1 833 . 1 . 1 73 73 ARG CB C 13 31.369 0.084 . 1 . . . . A 1146 ARG CB . 34743 1 834 . 1 . 1 73 73 ARG CG C 13 27.500 0.033 . 1 . . . . A 1146 ARG CG . 34743 1 835 . 1 . 1 73 73 ARG CD C 13 43.256 0.028 . 1 . . . . A 1146 ARG CD . 34743 1 836 . 1 . 1 73 73 ARG N N 15 122.410 0.000 . 1 . . . . A 1146 ARG N . 34743 1 837 . 1 . 1 73 73 ARG NE N 15 84.688 0.000 . 1 . . . . A 1146 ARG NE . 34743 1 838 . 1 . 1 74 74 ASP H H 1 7.295 0.000 . 1 . . . . A 1147 ASP H . 34743 1 839 . 1 . 1 74 74 ASP HA H 1 4.641 0.008 . 1 . . . . A 1147 ASP HA . 34743 1 840 . 1 . 1 74 74 ASP HB2 H 1 2.869 0.004 . 2 . . . . A 1147 ASP HB2 . 34743 1 841 . 1 . 1 74 74 ASP HB3 H 1 3.015 0.004 . 2 . . . . A 1147 ASP HB3 . 34743 1 842 . 1 . 1 74 74 ASP C C 13 175.252 0.000 . 1 . . . . A 1147 ASP C . 34743 1 843 . 1 . 1 74 74 ASP CA C 13 52.432 0.169 . 1 . . . . A 1147 ASP CA . 34743 1 844 . 1 . 1 74 74 ASP CB C 13 42.023 0.067 . 1 . . . . A 1147 ASP CB . 34743 1 845 . 1 . 1 74 74 ASP N N 15 112.954 0.017 . 1 . . . . A 1147 ASP N . 34743 1 846 . 1 . 1 75 75 LEU H H 1 8.141 0.000 . 1 . . . . A 1148 LEU H . 34743 1 847 . 1 . 1 75 75 LEU HA H 1 4.079 0.003 . 1 . . . . A 1148 LEU HA . 34743 1 848 . 1 . 1 75 75 LEU HB2 H 1 1.462 0.003 . 2 . . . . A 1148 LEU HB2 . 34743 1 849 . 1 . 1 75 75 LEU HB3 H 1 1.894 0.002 . 2 . . . . A 1148 LEU HB3 . 34743 1 850 . 1 . 1 75 75 LEU HG H 1 1.795 0.003 . 1 . . . . A 1148 LEU HG . 34743 1 851 . 1 . 1 75 75 LEU HD11 H 1 0.679 0.002 . 2 . . . . A 1148 LEU HD11 . 34743 1 852 . 1 . 1 75 75 LEU HD12 H 1 0.679 0.002 . 2 . . . . A 1148 LEU HD12 . 34743 1 853 . 1 . 1 75 75 LEU HD13 H 1 0.679 0.002 . 2 . . . . A 1148 LEU HD13 . 34743 1 854 . 1 . 1 75 75 LEU HD21 H 1 0.792 0.001 . 2 . . . . A 1148 LEU HD21 . 34743 1 855 . 1 . 1 75 75 LEU HD22 H 1 0.792 0.001 . 2 . . . . A 1148 LEU HD22 . 34743 1 856 . 1 . 1 75 75 LEU HD23 H 1 0.792 0.001 . 2 . . . . A 1148 LEU HD23 . 34743 1 857 . 1 . 1 75 75 LEU C C 13 178.850 0.000 . 1 . . . . A 1148 LEU C . 34743 1 858 . 1 . 1 75 75 LEU CA C 13 57.454 0.048 . 1 . . . . A 1148 LEU CA . 34743 1 859 . 1 . 1 75 75 LEU CB C 13 40.699 0.041 . 1 . . . . A 1148 LEU CB . 34743 1 860 . 1 . 1 75 75 LEU CG C 13 27.145 0.101 . 1 . . . . A 1148 LEU CG . 34743 1 861 . 1 . 1 75 75 LEU CD1 C 13 22.920 0.055 . 1 . . . . A 1148 LEU CD1 . 34743 1 862 . 1 . 1 75 75 LEU CD2 C 13 25.383 0.116 . 1 . . . . A 1148 LEU CD2 . 34743 1 863 . 1 . 1 75 75 LEU N N 15 117.359 0.000 . 1 . . . . A 1148 LEU N . 34743 1 864 . 1 . 1 76 76 ASP H H 1 8.987 0.000 . 1 . . . . A 1149 ASP H . 34743 1 865 . 1 . 1 76 76 ASP HA H 1 4.308 0.008 . 1 . . . . A 1149 ASP HA . 34743 1 866 . 1 . 1 76 76 ASP HB2 H 1 2.416 0.004 . 2 . . . . A 1149 ASP HB2 . 34743 1 867 . 1 . 1 76 76 ASP HB3 H 1 2.516 0.001 . 2 . . . . A 1149 ASP HB3 . 34743 1 868 . 1 . 1 76 76 ASP C C 13 178.135 0.000 . 1 . . . . A 1149 ASP C . 34743 1 869 . 1 . 1 76 76 ASP CA C 13 57.973 0.114 . 1 . . . . A 1149 ASP CA . 34743 1 870 . 1 . 1 76 76 ASP CB C 13 39.850 0.071 . 1 . . . . A 1149 ASP CB . 34743 1 871 . 1 . 1 76 76 ASP N N 15 123.080 0.000 . 1 . . . . A 1149 ASP N . 34743 1 872 . 1 . 1 77 77 GLU H H 1 8.159 0.000 . 1 . . . . A 1150 GLU H . 34743 1 873 . 1 . 1 77 77 GLU HA H 1 4.076 0.008 . 1 . . . . A 1150 GLU HA . 34743 1 874 . 1 . 1 77 77 GLU HB2 H 1 2.164 0.005 . 2 . . . . A 1150 GLU HB2 . 34743 1 875 . 1 . 1 77 77 GLU HB3 H 1 2.208 0.001 . 2 . . . . A 1150 GLU HB3 . 34743 1 876 . 1 . 1 77 77 GLU HG2 H 1 2.148 0.006 . 2 . . . . A 1150 GLU HG2 . 34743 1 877 . 1 . 1 77 77 GLU HG3 H 1 2.537 0.002 . 2 . . . . A 1150 GLU HG3 . 34743 1 878 . 1 . 1 77 77 GLU C C 13 179.192 0.000 . 1 . . . . A 1150 GLU C . 34743 1 879 . 1 . 1 77 77 GLU CA C 13 59.352 0.082 . 1 . . . . A 1150 GLU CA . 34743 1 880 . 1 . 1 77 77 GLU CB C 13 29.529 0.026 . 1 . . . . A 1150 GLU CB . 34743 1 881 . 1 . 1 77 77 GLU CG C 13 37.025 0.047 . 1 . . . . A 1150 GLU CG . 34743 1 882 . 1 . 1 77 77 GLU N N 15 119.866 0.000 . 1 . . . . A 1150 GLU N . 34743 1 883 . 1 . 1 78 78 LEU H H 1 7.325 0.000 . 1 . . . . A 1151 LEU H . 34743 1 884 . 1 . 1 78 78 LEU HA H 1 4.040 0.006 . 1 . . . . A 1151 LEU HA . 34743 1 885 . 1 . 1 78 78 LEU HB2 H 1 1.499 0.002 . 2 . . . . A 1151 LEU HB2 . 34743 1 886 . 1 . 1 78 78 LEU HB3 H 1 2.334 0.002 . 2 . . . . A 1151 LEU HB3 . 34743 1 887 . 1 . 1 78 78 LEU HG H 1 1.496 0.003 . 1 . . . . A 1151 LEU HG . 34743 1 888 . 1 . 1 78 78 LEU HD11 H 1 0.882 0.002 . 2 . . . . A 1151 LEU HD11 . 34743 1 889 . 1 . 1 78 78 LEU HD12 H 1 0.882 0.002 . 2 . . . . A 1151 LEU HD12 . 34743 1 890 . 1 . 1 78 78 LEU HD13 H 1 0.882 0.002 . 2 . . . . A 1151 LEU HD13 . 34743 1 891 . 1 . 1 78 78 LEU HD21 H 1 0.773 0.001 . 2 . . . . A 1151 LEU HD21 . 34743 1 892 . 1 . 1 78 78 LEU HD22 H 1 0.773 0.001 . 2 . . . . A 1151 LEU HD22 . 34743 1 893 . 1 . 1 78 78 LEU HD23 H 1 0.773 0.001 . 2 . . . . A 1151 LEU HD23 . 34743 1 894 . 1 . 1 78 78 LEU C C 13 178.208 0.000 . 1 . . . . A 1151 LEU C . 34743 1 895 . 1 . 1 78 78 LEU CA C 13 58.231 0.098 . 1 . . . . A 1151 LEU CA . 34743 1 896 . 1 . 1 78 78 LEU CB C 13 40.898 0.090 . 1 . . . . A 1151 LEU CB . 34743 1 897 . 1 . 1 78 78 LEU CG C 13 27.290 0.000 . 1 . . . . A 1151 LEU CG . 34743 1 898 . 1 . 1 78 78 LEU CD1 C 13 22.945 0.043 . 1 . . . . A 1151 LEU CD1 . 34743 1 899 . 1 . 1 78 78 LEU CD2 C 13 26.011 0.080 . 1 . . . . A 1151 LEU CD2 . 34743 1 900 . 1 . 1 78 78 LEU N N 15 119.587 0.000 . 1 . . . . A 1151 LEU N . 34743 1 901 . 1 . 1 79 79 VAL H H 1 8.521 0.000 . 1 . . . . A 1152 VAL H . 34743 1 902 . 1 . 1 79 79 VAL HA H 1 3.304 0.002 . 1 . . . . A 1152 VAL HA . 34743 1 903 . 1 . 1 79 79 VAL HB H 1 2.302 0.003 . 1 . . . . A 1152 VAL HB . 34743 1 904 . 1 . 1 79 79 VAL HG11 H 1 0.986 0.001 . 2 . . . . A 1152 VAL HG11 . 34743 1 905 . 1 . 1 79 79 VAL HG12 H 1 0.986 0.001 . 2 . . . . A 1152 VAL HG12 . 34743 1 906 . 1 . 1 79 79 VAL HG13 H 1 0.986 0.001 . 2 . . . . A 1152 VAL HG13 . 34743 1 907 . 1 . 1 79 79 VAL HG21 H 1 0.901 0.002 . 2 . . . . A 1152 VAL HG21 . 34743 1 908 . 1 . 1 79 79 VAL HG22 H 1 0.901 0.002 . 2 . . . . A 1152 VAL HG22 . 34743 1 909 . 1 . 1 79 79 VAL HG23 H 1 0.901 0.002 . 2 . . . . A 1152 VAL HG23 . 34743 1 910 . 1 . 1 79 79 VAL C C 13 177.464 0.000 . 1 . . . . A 1152 VAL C . 34743 1 911 . 1 . 1 79 79 VAL CA C 13 67.741 0.088 . 1 . . . . A 1152 VAL CA . 34743 1 912 . 1 . 1 79 79 VAL CB C 13 31.317 0.059 . 1 . . . . A 1152 VAL CB . 34743 1 913 . 1 . 1 79 79 VAL CG1 C 13 23.395 0.026 . 1 . . . . A 1152 VAL CG1 . 34743 1 914 . 1 . 1 79 79 VAL CG2 C 13 21.919 0.028 . 1 . . . . A 1152 VAL CG2 . 34743 1 915 . 1 . 1 79 79 VAL N N 15 119.883 0.000 . 1 . . . . A 1152 VAL N . 34743 1 916 . 1 . 1 80 80 ASP H H 1 8.404 0.000 . 1 . . . . A 1153 ASP H . 34743 1 917 . 1 . 1 80 80 ASP HA H 1 4.346 0.012 . 1 . . . . A 1153 ASP HA . 34743 1 918 . 1 . 1 80 80 ASP HB2 H 1 2.618 0.004 . 2 . . . . A 1153 ASP HB2 . 34743 1 919 . 1 . 1 80 80 ASP HB3 H 1 2.866 0.002 . 2 . . . . A 1153 ASP HB3 . 34743 1 920 . 1 . 1 80 80 ASP C C 13 179.250 0.000 . 1 . . . . A 1153 ASP C . 34743 1 921 . 1 . 1 80 80 ASP CA C 13 57.716 0.100 . 1 . . . . A 1153 ASP CA . 34743 1 922 . 1 . 1 80 80 ASP CB C 13 40.027 0.089 . 1 . . . . A 1153 ASP CB . 34743 1 923 . 1 . 1 80 80 ASP N N 15 118.547 0.000 . 1 . . . . A 1153 ASP N . 34743 1 924 . 1 . 1 81 81 HIS H H 1 7.909 0.000 . 1 . . . . A 1154 HIS H . 34743 1 925 . 1 . 1 81 81 HIS HA H 1 4.445 0.004 . 1 . . . . A 1154 HIS HA . 34743 1 926 . 1 . 1 81 81 HIS HB2 H 1 3.375 0.001 . 2 . . . . A 1154 HIS HB2 . 34743 1 927 . 1 . 1 81 81 HIS HB3 H 1 3.375 0.001 . 2 . . . . A 1154 HIS HB3 . 34743 1 928 . 1 . 1 81 81 HIS HD2 H 1 7.152 0.015 . 1 . . . . A 1154 HIS HD2 . 34743 1 929 . 1 . 1 81 81 HIS HE1 H 1 8.490 0.015 . 1 . . . . A 1154 HIS HE1 . 34743 1 930 . 1 . 1 81 81 HIS C C 13 177.151 0.000 . 1 . . . . A 1154 HIS C . 34743 1 931 . 1 . 1 81 81 HIS CA C 13 58.464 0.173 . 1 . . . . A 1154 HIS CA . 34743 1 932 . 1 . 1 81 81 HIS CB C 13 28.617 0.074 . 1 . . . . A 1154 HIS CB . 34743 1 933 . 1 . 1 81 81 HIS CD2 C 13 119.593 0.048 . 1 . . . . A 1154 HIS CD2 . 34743 1 934 . 1 . 1 81 81 HIS CE1 C 13 137.170 0.000 . 1 . . . . A 1154 HIS CE1 . 34743 1 935 . 1 . 1 81 81 HIS N N 15 117.384 0.000 . 1 . . . . A 1154 HIS N . 34743 1 936 . 1 . 1 81 81 HIS ND1 N 15 186.280 0.023 . 1 . . . . A 1154 HIS ND1 . 34743 1 937 . 1 . 1 81 81 HIS NE2 N 15 177.476 0.009 . 1 . . . . A 1154 HIS NE2 . 34743 1 938 . 1 . 1 82 82 LEU H H 1 8.317 0.002 . 1 . . . . A 1155 LEU H . 34743 1 939 . 1 . 1 82 82 LEU HA H 1 4.123 0.003 . 1 . . . . A 1155 LEU HA . 34743 1 940 . 1 . 1 82 82 LEU HB2 H 1 1.360 0.002 . 2 . . . . A 1155 LEU HB2 . 34743 1 941 . 1 . 1 82 82 LEU HB3 H 1 1.985 0.003 . 2 . . . . A 1155 LEU HB3 . 34743 1 942 . 1 . 1 82 82 LEU HG H 1 1.959 0.003 . 1 . . . . A 1155 LEU HG . 34743 1 943 . 1 . 1 82 82 LEU HD11 H 1 0.749 0.002 . 2 . . . . A 1155 LEU HD11 . 34743 1 944 . 1 . 1 82 82 LEU HD12 H 1 0.749 0.002 . 2 . . . . A 1155 LEU HD12 . 34743 1 945 . 1 . 1 82 82 LEU HD13 H 1 0.749 0.002 . 2 . . . . A 1155 LEU HD13 . 34743 1 946 . 1 . 1 82 82 LEU HD21 H 1 0.690 0.001 . 2 . . . . A 1155 LEU HD21 . 34743 1 947 . 1 . 1 82 82 LEU HD22 H 1 0.690 0.001 . 2 . . . . A 1155 LEU HD22 . 34743 1 948 . 1 . 1 82 82 LEU HD23 H 1 0.690 0.001 . 2 . . . . A 1155 LEU HD23 . 34743 1 949 . 1 . 1 82 82 LEU C C 13 179.275 0.000 . 1 . . . . A 1155 LEU C . 34743 1 950 . 1 . 1 82 82 LEU CA C 13 56.995 0.062 . 1 . . . . A 1155 LEU CA . 34743 1 951 . 1 . 1 82 82 LEU CB C 13 42.055 0.054 . 1 . . . . A 1155 LEU CB . 34743 1 952 . 1 . 1 82 82 LEU CG C 13 26.142 0.095 . 1 . . . . A 1155 LEU CG . 34743 1 953 . 1 . 1 82 82 LEU CD1 C 13 22.174 0.039 . 1 . . . . A 1155 LEU CD1 . 34743 1 954 . 1 . 1 82 82 LEU CD2 C 13 25.922 0.040 . 1 . . . . A 1155 LEU CD2 . 34743 1 955 . 1 . 1 82 82 LEU N N 15 119.723 0.005 . 1 . . . . A 1155 LEU N . 34743 1 956 . 1 . 1 83 83 VAL H H 1 8.323 0.002 . 1 . . . . A 1156 VAL H . 34743 1 957 . 1 . 1 83 83 VAL HA H 1 3.804 0.001 . 1 . . . . A 1156 VAL HA . 34743 1 958 . 1 . 1 83 83 VAL HB H 1 2.181 0.002 . 1 . . . . A 1156 VAL HB . 34743 1 959 . 1 . 1 83 83 VAL HG11 H 1 0.943 0.002 . 2 . . . . A 1156 VAL HG11 . 34743 1 960 . 1 . 1 83 83 VAL HG12 H 1 0.943 0.002 . 2 . . . . A 1156 VAL HG12 . 34743 1 961 . 1 . 1 83 83 VAL HG13 H 1 0.943 0.002 . 2 . . . . A 1156 VAL HG13 . 34743 1 962 . 1 . 1 83 83 VAL HG21 H 1 1.010 0.001 . 2 . . . . A 1156 VAL HG21 . 34743 1 963 . 1 . 1 83 83 VAL HG22 H 1 1.010 0.001 . 2 . . . . A 1156 VAL HG22 . 34743 1 964 . 1 . 1 83 83 VAL HG23 H 1 1.010 0.001 . 2 . . . . A 1156 VAL HG23 . 34743 1 965 . 1 . 1 83 83 VAL C C 13 176.534 0.000 . 1 . . . . A 1156 VAL C . 34743 1 966 . 1 . 1 83 83 VAL CA C 13 64.128 0.049 . 1 . . . . A 1156 VAL CA . 34743 1 967 . 1 . 1 83 83 VAL CB C 13 31.969 0.067 . 1 . . . . A 1156 VAL CB . 34743 1 968 . 1 . 1 83 83 VAL CG1 C 13 21.195 0.045 . 1 . . . . A 1156 VAL CG1 . 34743 1 969 . 1 . 1 83 83 VAL CG2 C 13 22.073 0.056 . 1 . . . . A 1156 VAL CG2 . 34743 1 970 . 1 . 1 83 83 VAL N N 15 117.479 0.021 . 1 . . . . A 1156 VAL N . 34743 1 971 . 1 . 1 84 84 ALA H H 1 7.412 0.003 . 1 . . . . A 1157 ALA H . 34743 1 972 . 1 . 1 84 84 ALA HA H 1 4.255 0.006 . 1 . . . . A 1157 ALA HA . 34743 1 973 . 1 . 1 84 84 ALA HB1 H 1 1.437 0.003 . 1 . . . . A 1157 ALA HB1 . 34743 1 974 . 1 . 1 84 84 ALA HB2 H 1 1.437 0.003 . 1 . . . . A 1157 ALA HB2 . 34743 1 975 . 1 . 1 84 84 ALA HB3 H 1 1.437 0.003 . 1 . . . . A 1157 ALA HB3 . 34743 1 976 . 1 . 1 84 84 ALA C C 13 177.369 0.000 . 1 . . . . A 1157 ALA C . 34743 1 977 . 1 . 1 84 84 ALA CA C 13 52.774 0.135 . 1 . . . . A 1157 ALA CA . 34743 1 978 . 1 . 1 84 84 ALA CB C 13 18.897 0.056 . 1 . . . . A 1157 ALA CB . 34743 1 979 . 1 . 1 84 84 ALA N N 15 122.188 0.023 . 1 . . . . A 1157 ALA N . 34743 1 980 . 1 . 1 85 85 ALA H H 1 7.659 0.002 . 1 . . . . A 1158 ALA H . 34743 1 981 . 1 . 1 85 85 ALA HA H 1 4.279 0.001 . 1 . . . . A 1158 ALA HA . 34743 1 982 . 1 . 1 85 85 ALA HB1 H 1 1.387 0.000 . 1 . . . . A 1158 ALA HB1 . 34743 1 983 . 1 . 1 85 85 ALA HB2 H 1 1.387 0.000 . 1 . . . . A 1158 ALA HB2 . 34743 1 984 . 1 . 1 85 85 ALA HB3 H 1 1.387 0.000 . 1 . . . . A 1158 ALA HB3 . 34743 1 985 . 1 . 1 85 85 ALA C C 13 176.732 0.000 . 1 . . . . A 1158 ALA C . 34743 1 986 . 1 . 1 85 85 ALA CA C 13 52.771 0.111 . 1 . . . . A 1158 ALA CA . 34743 1 987 . 1 . 1 85 85 ALA CB C 13 18.954 0.019 . 1 . . . . A 1158 ALA CB . 34743 1 988 . 1 . 1 85 85 ALA N N 15 122.101 0.010 . 1 . . . . A 1158 ALA N . 34743 1 989 . 1 . 1 86 86 ARG H H 1 7.742 0.002 . 1 . . . . A 1159 ARG H . 34743 1 990 . 1 . 1 86 86 ARG HA H 1 4.157 0.002 . 1 . . . . A 1159 ARG HA . 34743 1 991 . 1 . 1 86 86 ARG HB2 H 1 1.736 0.004 . 2 . . . . A 1159 ARG HB2 . 34743 1 992 . 1 . 1 86 86 ARG HB3 H 1 1.863 0.003 . 2 . . . . A 1159 ARG HB3 . 34743 1 993 . 1 . 1 86 86 ARG HG2 H 1 1.632 0.005 . 2 . . . . A 1159 ARG HG2 . 34743 1 994 . 1 . 1 86 86 ARG HG3 H 1 1.632 0.005 . 2 . . . . A 1159 ARG HG3 . 34743 1 995 . 1 . 1 86 86 ARG HD2 H 1 3.193 0.008 . 2 . . . . A 1159 ARG HD2 . 34743 1 996 . 1 . 1 86 86 ARG HD3 H 1 3.193 0.008 . 2 . . . . A 1159 ARG HD3 . 34743 1 997 . 1 . 1 86 86 ARG HE H 1 7.247 0.000 . 1 . . . . A 1159 ARG HE . 34743 1 998 . 1 . 1 86 86 ARG CA C 13 57.332 0.055 . 1 . . . . A 1159 ARG CA . 34743 1 999 . 1 . 1 86 86 ARG CB C 13 31.432 0.046 . 1 . . . . A 1159 ARG CB . 34743 1 1000 . 1 . 1 86 86 ARG CG C 13 27.106 0.038 . 1 . . . . A 1159 ARG CG . 34743 1 1001 . 1 . 1 86 86 ARG CD C 13 43.507 0.088 . 1 . . . . A 1159 ARG CD . 34743 1 1002 . 1 . 1 86 86 ARG N N 15 125.058 0.007 . 1 . . . . A 1159 ARG N . 34743 1 1003 . 1 . 1 86 86 ARG NE N 15 85.035 0.000 . 1 . . . . A 1159 ARG NE . 34743 1 1004 . 2 . 2 1 1 PNS C28 C 13 74.029 0.008 . 1 . . . . A 1201 PNS C28 . 34743 1 1005 . 2 . 2 1 1 PNS H281 H 1 3.665 0.000 . 2 . . . . A 1201 PNS H281 . 34743 1 1006 . 2 . 2 1 1 PNS H282 H 1 3.474 0.000 . 2 . . . . A 1201 PNS H282 . 34743 1 1007 . 2 . 2 1 1 PNS QH30 H 1 0.792 0.000 . 2 . . . . A 1201 PNS QH30 . 34743 1 1008 . 2 . 2 1 1 PNS QH31 H 1 0.819 0.001 . 2 . . . . A 1201 PNS QH31 . 34743 1 1009 . 2 . 2 1 1 PNS C32 C 13 76.948 0.000 . 1 . . . . A 1201 PNS C32 . 34743 1 1010 . 2 . 2 1 1 PNS H32 H 1 3.906 0.001 . 1 . . . . A 1201 PNS H32 . 34743 1 1011 . 2 . 2 1 1 PNS H36 H 1 7.943 0.001 . 1 . . . . A 1201 PNS H36 . 34743 1 1012 . 2 . 2 1 1 PNS C37 C 13 38.179 0.000 . 1 . . . . A 1201 PNS C37 . 34743 1 1013 . 2 . 2 1 1 PNS H371 H 1 3.408 0.005 . 2 . . . . A 1201 PNS H371 . 34743 1 1014 . 2 . 2 1 1 PNS H372 H 1 3.408 0.005 . 2 . . . . A 1201 PNS H372 . 34743 1 1015 . 2 . 2 1 1 PNS C38 C 13 37.974 0.000 . 1 . . . . A 1201 PNS C38 . 34743 1 1016 . 2 . 2 1 1 PNS H381 H 1 2.398 0.002 . 2 . . . . A 1201 PNS H381 . 34743 1 1017 . 2 . 2 1 1 PNS H382 H 1 2.398 0.002 . 2 . . . . A 1201 PNS H382 . 34743 1 1018 . 2 . 2 1 1 PNS H41 H 1 8.158 0.001 . 1 . . . . A 1201 PNS H41 . 34743 1 1019 . 2 . 2 1 1 PNS C42 C 13 45.071 0.000 . 1 . . . . A 1201 PNS C42 . 34743 1 1020 . 2 . 2 1 1 PNS H421 H 1 3.279 0.005 . 2 . . . . A 1201 PNS H421 . 34743 1 1021 . 2 . 2 1 1 PNS H422 H 1 3.279 0.005 . 2 . . . . A 1201 PNS H422 . 34743 1 1022 . 2 . 2 1 1 PNS C43 C 13 25.942 0.000 . 1 . . . . A 1201 PNS C43 . 34743 1 1023 . 2 . 2 1 1 PNS H431 H 1 2.567 0.001 . 2 . . . . A 1201 PNS H431 . 34743 1 1024 . 2 . 2 1 1 PNS H432 H 1 2.567 0.001 . 2 . . . . A 1201 PNS H432 . 34743 1 stop_ save_