data_34345 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34345 _Entry.Title ; NMR Structure of Big-defensin 1 [44-93] from oyster Crassostrea gigas ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-21 _Entry.Accession_date 2018-12-21 _Entry.Last_release_date 2019-12-03 _Entry.Original_release_date 2019-12-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34345 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Loth K. . . . 34345 2 H. Meudal H. . . . 34345 3 A. Delmas A. F. . . 34345 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34345 Big-defensin . 34345 antimicrobial . 34345 marine . 34345 oyster . 34345 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34345 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 34345 '15N chemical shifts' 53 34345 '1H chemical shifts' 313 34345 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 . . 2019-12-06 . original BMRB . 34345 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6QBK . 34345 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34345 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1128/mBio.01821-19 _Citation.PubMed_ID 31641083 _Citation.Full_citation . _Citation.Title ; The Ancestral N-Terminal Domain of Big Defensins Drives Bacterially Triggered Assembly into Antimicrobial Nanonets. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Mbio _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2150-7511 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2019 _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 K. Loth K. . . . 34345 1 2 A. Vergnes A. . . . 34345 1 3 C. Barreto C. . . . 34345 1 4 S. Voisin S. N. . . 34345 1 5 H. Meudal H. . . . 34345 1 6 J. 'Da Silva' J. . . . 34345 1 7 A. Bressan A. . . . 34345 1 8 N. Belmadi N. . . . 34345 1 9 E. Bachere E. . . . 34345 1 10 V. Aucagne V. . . . 34345 1 11 C. Cazevielle C. . . . 34345 1 12 H. Marchandin H. . . . 34345 1 13 R. Rosa R. D. . . 34345 1 14 P. Bulet P. . . . 34345 1 15 L. Touqui L. . . . 34345 1 16 A. Delmas A. F. . . 34345 1 17 D. Destoumieux-Garzon D. . . . 34345 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34345 _Assembly.ID 1 _Assembly.Name 'Big defensin 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34345 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . . . 34345 1 2 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 34345 1 3 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . . . 34345 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34345 _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 ; SYQRIRSDHDSHSCANNRGW CRPTCFSHEYTDWFNNDVCG SYRCCRPGRX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6011.598 _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 . SER . 34345 1 2 . TYR . 34345 1 3 . GLN . 34345 1 4 . ARG . 34345 1 5 . ILE . 34345 1 6 . ARG . 34345 1 7 . SER . 34345 1 8 . ASP . 34345 1 9 . HIS . 34345 1 10 . ASP . 34345 1 11 . SER . 34345 1 12 . HIS . 34345 1 13 . SER . 34345 1 14 . CYS . 34345 1 15 . ALA . 34345 1 16 . ASN . 34345 1 17 . ASN . 34345 1 18 . ARG . 34345 1 19 . GLY . 34345 1 20 . TRP . 34345 1 21 . CYS . 34345 1 22 . ARG . 34345 1 23 . PRO . 34345 1 24 . THR . 34345 1 25 . CYS . 34345 1 26 . PHE . 34345 1 27 . SER . 34345 1 28 . HIS . 34345 1 29 . GLU . 34345 1 30 . TYR . 34345 1 31 . THR . 34345 1 32 . ASP . 34345 1 33 . TRP . 34345 1 34 . PHE . 34345 1 35 . ASN . 34345 1 36 . ASN . 34345 1 37 . ASP . 34345 1 38 . VAL . 34345 1 39 . CYS . 34345 1 40 . GLY . 34345 1 41 . SER . 34345 1 42 . TYR . 34345 1 43 . ARG . 34345 1 44 . CYS . 34345 1 45 . CYS . 34345 1 46 . ARG . 34345 1 47 . PRO . 34345 1 48 . GLY . 34345 1 49 . ARG . 34345 1 50 . AAR . 34345 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 . SER 1 1 34345 1 . TYR 2 2 34345 1 . GLN 3 3 34345 1 . ARG 4 4 34345 1 . ILE 5 5 34345 1 . ARG 6 6 34345 1 . SER 7 7 34345 1 . ASP 8 8 34345 1 . HIS 9 9 34345 1 . ASP 10 10 34345 1 . SER 11 11 34345 1 . HIS 12 12 34345 1 . SER 13 13 34345 1 . CYS 14 14 34345 1 . ALA 15 15 34345 1 . ASN 16 16 34345 1 . ASN 17 17 34345 1 . ARG 18 18 34345 1 . GLY 19 19 34345 1 . TRP 20 20 34345 1 . CYS 21 21 34345 1 . ARG 22 22 34345 1 . PRO 23 23 34345 1 . THR 24 24 34345 1 . CYS 25 25 34345 1 . PHE 26 26 34345 1 . SER 27 27 34345 1 . HIS 28 28 34345 1 . GLU 29 29 34345 1 . TYR 30 30 34345 1 . THR 31 31 34345 1 . ASP 32 32 34345 1 . TRP 33 33 34345 1 . PHE 34 34 34345 1 . ASN 35 35 34345 1 . ASN 36 36 34345 1 . ASP 37 37 34345 1 . VAL 38 38 34345 1 . CYS 39 39 34345 1 . GLY 40 40 34345 1 . SER 41 41 34345 1 . TYR 42 42 34345 1 . ARG 43 43 34345 1 . CYS 44 44 34345 1 . CYS 45 45 34345 1 . ARG 46 46 34345 1 . PRO 47 47 34345 1 . GLY 48 48 34345 1 . ARG 49 49 34345 1 . AAR 50 50 34345 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34345 _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 . 29159 organism . 'Crassostrea gigas' 'Pacific oyster' . . Eukaryota Metazoa Crassostrea gigas . . . . . . . . . . . . . 34345 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 34345 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34345 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AAR _Chem_comp.Entry_ID 34345 _Chem_comp.ID AAR _Chem_comp.Provenance PDB _Chem_comp.Name ARGININEAMIDE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AAR _Chem_comp.PDB_code AAR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code AAR _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ARG _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H16 N5 O' _Chem_comp.Formula_weight 174.224 _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 1ZTO _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(=O)N)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 34345 AAR C(C[C@@H](C(=O)N)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34345 AAR InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1 InChI InChI 1.03 34345 AAR N[C@@H](CCCNC(N)=[NH2+])C(N)=O SMILES_CANONICAL CACTVS 3.341 34345 AAR N[CH](CCCNC(N)=[NH2+])C(N)=O SMILES CACTVS 3.341 34345 AAR O=C(N)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 34345 AAR ULEBESPCVWBNIF-BYPYZUCNSA-O InChIKey InChI 1.03 34345 AAR 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 [amino-[[(4S)-4,5-diamino-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34345 AAR amino{[(4S)-4,5-diamino-5-oxopentyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 34345 AAR 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 N N N N . N . . N 0 . . . 1 no no . . . . 9.933 . 18.644 . -2.763 . 2.354 1.781 -0.290 1 . 34345 AAR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 9.817 . 19.139 . -4.170 . 2.295 0.475 0.379 2 . 34345 AAR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 9.715 . 17.938 . -5.123 . 1.058 -0.288 -0.100 3 . 34345 AAR CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.540 . 18.213 . -6.386 . -0.204 0.454 0.347 4 . 34345 AAR CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.610 . 18.315 . -7.598 . -1.440 -0.309 -0.132 5 . 34345 AAR NE NE NE NE . N . . N 0 . . . 1 no no . . . . 8.828 . 19.584 . -7.520 . -2.648 0.402 0.295 6 . 34345 AAR CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 9.245 . 20.651 . -8.142 . -3.882 -0.096 -0.021 7 . 34345 AAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 9.011 . 20.795 . -9.416 . -3.986 -1.227 -0.718 8 . 34345 AAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 9.893 . 21.572 . -7.486 . -4.981 0.549 0.368 9 . 34345 AAR C C C C . C . . N 0 . . . 1 no no . . . . 8.572 . 20.034 . -4.295 . 3.533 -0.317 0.047 10 . 34345 AAR O O O O . O . . N 0 . . . 1 no no . . . . 7.653 . 19.737 . -5.035 . 4.195 -0.027 -0.927 11 . 34345 AAR NT NT NT NT . N . . N 0 . . . 1 no no . . . . 8.505 . 21.133 . -3.595 . 3.905 -1.346 0.833 12 . 34345 AAR H H H 1HN . H . . N 0 . . . 1 no no . . . . 9.241 . 18.057 . -2.399 . 2.408 1.597 -1.281 13 . 34345 AAR H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 10.707 . 17.990 . -2.645 . 1.466 2.232 -0.127 14 . 34345 AAR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 10.696 . 19.718 . -4.416 . 2.236 0.622 1.458 15 . 34345 AAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 8.683 . 17.779 . -5.396 . 1.073 -0.357 -1.187 16 . 34345 AAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 10.096 . 17.055 . -4.629 . 1.061 -1.290 0.329 17 . 34345 AAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 11.240 . 17.405 . -6.540 . -0.218 0.524 1.434 18 . 34345 AAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 11.082 . 19.140 . -6.268 . -0.206 1.456 -0.082 19 . 34345 AAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 8.933 . 17.474 . -7.605 . -1.425 -0.378 -1.220 20 . 34345 AAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 10.199 . 18.309 . -8.504 . -1.437 -1.311 0.296 21 . 34345 AAR HE HE HE HE . H . . N 0 . . . 1 no no . . . . 8.000 . 19.617 . -6.995 . -2.573 1.225 0.802 22 . 34345 AAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 no no . . . . 8.513 . 20.086 . -9.915 . -3.186 -1.697 -1.001 23 . 34345 AAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 no no . . . . 9.330 . 21.612 . -9.895 . -4.861 -1.580 -0.942 24 . 34345 AAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . 10.069 . 21.458 . -6.508 . -5.856 0.196 0.143 25 . 34345 AAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 no no . . . . 10.215 . 22.392 . -7.958 . -4.905 1.373 0.875 26 . 34345 AAR HNT1 HNT1 HNT1 1HNT . H . . N 0 . . . 0 no no . . . . 9.248 . 21.379 . -2.992 . 3.376 -1.578 1.612 27 . 34345 AAR HNT2 HNT2 HNT2 2HNT . H . . N 0 . . . 0 no no . . . . 7.710 . 21.714 . -3.670 . 4.702 -1.856 0.619 28 . 34345 AAR 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 N CA no N 1 . 34345 AAR 2 . SING N H no N 2 . 34345 AAR 3 . SING N H2 no N 3 . 34345 AAR 4 . SING CA CB no N 4 . 34345 AAR 5 . SING CA C no N 5 . 34345 AAR 6 . SING CA HA no N 6 . 34345 AAR 7 . SING CB CG no N 7 . 34345 AAR 8 . SING CB HB2 no N 8 . 34345 AAR 9 . SING CB HB3 no N 9 . 34345 AAR 10 . SING CG CD no N 10 . 34345 AAR 11 . SING CG HG2 no N 11 . 34345 AAR 12 . SING CG HG3 no N 12 . 34345 AAR 13 . SING CD NE no N 13 . 34345 AAR 14 . SING CD HD2 no N 14 . 34345 AAR 15 . SING CD HD3 no N 15 . 34345 AAR 16 . SING NE CZ no N 16 . 34345 AAR 17 . SING NE HE no N 17 . 34345 AAR 18 . SING CZ NH1 no N 18 . 34345 AAR 19 . DOUB CZ NH2 no N 19 . 34345 AAR 20 . SING NH1 HH11 no N 20 . 34345 AAR 21 . SING NH1 HH12 no N 21 . 34345 AAR 22 . SING NH2 HH21 no N 22 . 34345 AAR 23 . SING NH2 HH22 no N 23 . 34345 AAR 24 . DOUB C O no N 24 . 34345 AAR 25 . SING C NT no N 25 . 34345 AAR 26 . SING NT HNT1 no N 26 . 34345 AAR 27 . SING NT HNT2 no N 27 . 34345 AAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34345 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM [44-93]Cg-BigDef1, 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 [44-93]Cg-BigDef1 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 34345 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 34345 _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 . mM 34345 1 pH 4.6 . pH 34345 1 pressure 1 . atm 34345 1 temperature 298 . K 34345 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34345 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34345 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34345 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34345 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34345 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34345 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34345 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34345 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34345 3 . 'peak picking' 34345 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 34345 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34345 _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 HD' . 700 . . . 34345 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 34345 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34345 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34345 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34345 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34345 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 34345 _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 0.25144953 . . . . . 34345 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34345 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34345 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 34345 _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-1H TOCSY' . . . 34345 1 2 '2D 1H-1H NOESY' . . . 34345 1 3 '2D 1H-15N HSQC' . . . 34345 1 4 '2D 1H-13C HSQC' . . . 34345 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 SER HA H 1 4.108 0.000 . 1 . . . . A 1 SER HA . 34345 1 2 . 1 1 1 1 SER HB2 H 1 3.955 0.000 . 1 . . . . A 1 SER HB2 . 34345 1 3 . 1 1 1 1 SER HB3 H 1 3.955 0.000 . 1 . . . . A 1 SER HB3 . 34345 1 4 . 1 1 1 1 SER CA C 13 54.544 0.000 . 1 . . . . A 1 SER CA . 34345 1 5 . 1 1 1 1 SER CB C 13 60.371 0.000 . 1 . . . . A 1 SER CB . 34345 1 6 . 1 1 2 2 TYR H H 1 8.654 0.000 . 1 . . . . A 2 TYR H . 34345 1 7 . 1 1 2 2 TYR HA H 1 4.609 0.000 . 1 . . . . A 2 TYR HA . 34345 1 8 . 1 1 2 2 TYR HB2 H 1 2.984 0.000 . 1 . . . . A 2 TYR HB2 . 34345 1 9 . 1 1 2 2 TYR HB3 H 1 2.984 0.000 . 1 . . . . A 2 TYR HB3 . 34345 1 10 . 1 1 2 2 TYR HD1 H 1 7.109 0.000 . 3 . . . . A 2 TYR HD1 . 34345 1 11 . 1 1 2 2 TYR HD2 H 1 7.109 0.000 . 3 . . . . A 2 TYR HD2 . 34345 1 12 . 1 1 2 2 TYR HE1 H 1 6.808 0.000 . 3 . . . . A 2 TYR HE1 . 34345 1 13 . 1 1 2 2 TYR HE2 H 1 6.808 0.000 . 3 . . . . A 2 TYR HE2 . 34345 1 14 . 1 1 2 2 TYR CA C 13 55.467 0.000 . 1 . . . . A 2 TYR CA . 34345 1 15 . 1 1 2 2 TYR CB C 13 36.154 0.000 . 1 . . . . A 2 TYR CB . 34345 1 16 . 1 1 2 2 TYR N N 15 121.481 0.000 . 1 . . . . A 2 TYR N . 34345 1 17 . 1 1 3 3 GLN H H 1 8.260 0.000 . 1 . . . . A 3 GLN H . 34345 1 18 . 1 1 3 3 GLN HA H 1 4.267 0.000 . 1 . . . . A 3 GLN HA . 34345 1 19 . 1 1 3 3 GLN HB2 H 1 1.876 0.000 . 1 . . . . A 3 GLN HB2 . 34345 1 20 . 1 1 3 3 GLN HB3 H 1 1.979 0.000 . 1 . . . . A 3 GLN HB3 . 34345 1 21 . 1 1 3 3 GLN HG2 H 1 2.274 0.000 . 1 . . . . A 3 GLN HG2 . 34345 1 22 . 1 1 3 3 GLN HG3 H 1 2.274 0.000 . 1 . . . . A 3 GLN HG3 . 34345 1 23 . 1 1 3 3 GLN HE21 H 1 6.847 0.000 . 1 . . . . A 3 GLN HE21 . 34345 1 24 . 1 1 3 3 GLN HE22 H 1 7.458 0.000 . 1 . . . . A 3 GLN HE22 . 34345 1 25 . 1 1 3 3 GLN CA C 13 52.673 0.000 . 1 . . . . A 3 GLN CA . 34345 1 26 . 1 1 3 3 GLN CB C 13 27.192 0.000 . 1 . . . . A 3 GLN CB . 34345 1 27 . 1 1 3 3 GLN N N 15 123.824 0.000 . 1 . . . . A 3 GLN N . 34345 1 28 . 1 1 3 3 GLN NE2 N 15 112.346 0.000 . 1 . . . . A 3 GLN NE2 . 34345 1 29 . 1 1 4 4 ARG H H 1 8.324 0.000 . 1 . . . . A 4 ARG H . 34345 1 30 . 1 1 4 4 ARG HA H 1 4.249 0.000 . 1 . . . . A 4 ARG HA . 34345 1 31 . 1 1 4 4 ARG HB2 H 1 1.746 0.000 . 1 . . . . A 4 ARG HB2 . 34345 1 32 . 1 1 4 4 ARG HB3 H 1 1.804 0.000 . 1 . . . . A 4 ARG HB3 . 34345 1 33 . 1 1 4 4 ARG HG2 H 1 1.606 0.000 . 1 . . . . A 4 ARG HG2 . 34345 1 34 . 1 1 4 4 ARG HG3 H 1 1.639 0.000 . 1 . . . . A 4 ARG HG3 . 34345 1 35 . 1 1 4 4 ARG HD2 H 1 4.249 0.000 . 1 . . . . A 4 ARG HD2 . 34345 1 36 . 1 1 4 4 ARG HD3 H 1 4.249 0.000 . 1 . . . . A 4 ARG HD3 . 34345 1 37 . 1 1 4 4 ARG HE H 1 7.215 0.000 . 1 . . . . A 4 ARG HE . 34345 1 38 . 1 1 4 4 ARG CA C 13 53.597 0.000 . 1 . . . . A 4 ARG CA . 34345 1 39 . 1 1 4 4 ARG CB C 13 28.105 0.000 . 1 . . . . A 4 ARG CB . 34345 1 40 . 1 1 4 4 ARG N N 15 123.453 0.000 . 1 . . . . A 4 ARG N . 34345 1 41 . 1 1 5 5 ILE H H 1 8.227 0.000 . 1 . . . . A 5 ILE H . 34345 1 42 . 1 1 5 5 ILE HA H 1 4.161 0.000 . 1 . . . . A 5 ILE HA . 34345 1 43 . 1 1 5 5 ILE HB H 1 1.850 0.000 . 1 . . . . A 5 ILE HB . 34345 1 44 . 1 1 5 5 ILE HG12 H 1 1.472 0.000 . 1 . . . . A 5 ILE HG12 . 34345 1 45 . 1 1 5 5 ILE HG13 H 1 1.192 0.000 . 1 . . . . A 5 ILE HG13 . 34345 1 46 . 1 1 5 5 ILE HG21 H 1 0.893 0.000 . 1 . . . . A 5 ILE HG21 . 34345 1 47 . 1 1 5 5 ILE HG22 H 1 0.893 0.000 . 1 . . . . A 5 ILE HG22 . 34345 1 48 . 1 1 5 5 ILE HG23 H 1 0.893 0.000 . 1 . . . . A 5 ILE HG23 . 34345 1 49 . 1 1 5 5 ILE HD11 H 1 0.847 0.000 . 1 . . . . A 5 ILE HD11 . 34345 1 50 . 1 1 5 5 ILE HD12 H 1 0.847 0.000 . 1 . . . . A 5 ILE HD12 . 34345 1 51 . 1 1 5 5 ILE HD13 H 1 0.847 0.000 . 1 . . . . A 5 ILE HD13 . 34345 1 52 . 1 1 5 5 ILE CA C 13 58.307 0.000 . 1 . . . . A 5 ILE CA . 34345 1 53 . 1 1 5 5 ILE CB C 13 36.056 0.000 . 1 . . . . A 5 ILE CB . 34345 1 54 . 1 1 5 5 ILE N N 15 122.801 0.000 . 1 . . . . A 5 ILE N . 34345 1 55 . 1 1 6 6 ARG H H 1 8.508 0.000 . 1 . . . . A 6 ARG H . 34345 1 56 . 1 1 6 6 ARG HA H 1 4.388 0.000 . 1 . . . . A 6 ARG HA . 34345 1 57 . 1 1 6 6 ARG HB2 H 1 1.887 0.000 . 1 . . . . A 6 ARG HB2 . 34345 1 58 . 1 1 6 6 ARG HB3 H 1 1.789 0.000 . 1 . . . . A 6 ARG HB3 . 34345 1 59 . 1 1 6 6 ARG HG2 H 1 1.625 0.000 . 1 . . . . A 6 ARG HG2 . 34345 1 60 . 1 1 6 6 ARG HG3 H 1 1.666 0.000 . 1 . . . . A 6 ARG HG3 . 34345 1 61 . 1 1 6 6 ARG HD2 H 1 3.218 0.000 . 1 . . . . A 6 ARG HD2 . 34345 1 62 . 1 1 6 6 ARG HD3 H 1 3.216 0.000 . 1 . . . . A 6 ARG HD3 . 34345 1 63 . 1 1 6 6 ARG HE H 1 7.351 0.000 . 1 . . . . A 6 ARG HE . 34345 1 64 . 1 1 6 6 ARG CA C 13 53.479 0.000 . 1 . . . . A 6 ARG CA . 34345 1 65 . 1 1 6 6 ARG CB C 13 28.267 0.000 . 1 . . . . A 6 ARG CB . 34345 1 66 . 1 1 6 6 ARG N N 15 125.899 0.000 . 1 . . . . A 6 ARG N . 34345 1 67 . 1 1 7 7 SER H H 1 8.429 0.000 . 1 . . . . A 7 SER H . 34345 1 68 . 1 1 7 7 SER HA H 1 4.450 0.000 . 1 . . . . A 7 SER HA . 34345 1 69 . 1 1 7 7 SER HB2 H 1 3.857 0.000 . 1 . . . . A 7 SER HB2 . 34345 1 70 . 1 1 7 7 SER HB3 H 1 3.815 0.000 . 1 . . . . A 7 SER HB3 . 34345 1 71 . 1 1 7 7 SER CA C 13 55.565 0.000 . 1 . . . . A 7 SER CA . 34345 1 72 . 1 1 7 7 SER CB C 13 61.093 0.000 . 1 . . . . A 7 SER CB . 34345 1 73 . 1 1 7 7 SER N N 15 117.738 0.000 . 1 . . . . A 7 SER N . 34345 1 74 . 1 1 8 8 ASP H H 1 8.488 0.000 . 1 . . . . A 8 ASP H . 34345 1 75 . 1 1 8 8 ASP HA H 1 4.672 0.000 . 1 . . . . A 8 ASP HA . 34345 1 76 . 1 1 8 8 ASP HB2 H 1 2.852 0.000 . 1 . . . . A 8 ASP HB2 . 34345 1 77 . 1 1 8 8 ASP HB3 H 1 2.691 0.000 . 1 . . . . A 8 ASP HB3 . 34345 1 78 . 1 1 8 8 ASP CA C 13 51.245 0.000 . 1 . . . . A 8 ASP CA . 34345 1 79 . 1 1 8 8 ASP CB C 13 38.029 0.000 . 1 . . . . A 8 ASP CB . 34345 1 80 . 1 1 8 8 ASP N N 15 122.617 0.000 . 1 . . . . A 8 ASP N . 34345 1 81 . 1 1 9 9 HIS H H 1 8.500 0.000 . 1 . . . . A 9 HIS H . 34345 1 82 . 1 1 9 9 HIS HA H 1 4.376 0.000 . 1 . . . . A 9 HIS HA . 34345 1 83 . 1 1 9 9 HIS HB2 H 1 3.255 0.000 . 1 . . . . A 9 HIS HB2 . 34345 1 84 . 1 1 9 9 HIS HB3 H 1 3.174 0.000 . 1 . . . . A 9 HIS HB3 . 34345 1 85 . 1 1 9 9 HIS HD2 H 1 7.310 0.000 . 1 . . . . A 9 HIS HD2 . 34345 1 86 . 1 1 9 9 HIS HE1 H 1 8.544 0.000 . 1 . . . . A 9 HIS HE1 . 34345 1 87 . 1 1 9 9 HIS CA C 13 54.912 0.000 . 1 . . . . A 9 HIS CA . 34345 1 88 . 1 1 9 9 HIS CB C 13 25.795 0.000 . 1 . . . . A 9 HIS CB . 34345 1 89 . 1 1 9 9 HIS N N 15 120.723 0.000 . 1 . . . . A 9 HIS N . 34345 1 90 . 1 1 10 10 ASP H H 1 8.123 0.000 . 1 . . . . A 10 ASP H . 34345 1 91 . 1 1 10 10 ASP HA H 1 4.428 0.000 . 1 . . . . A 10 ASP HA . 34345 1 92 . 1 1 10 10 ASP HB2 H 1 2.421 0.000 . 1 . . . . A 10 ASP HB2 . 34345 1 93 . 1 1 10 10 ASP HB3 H 1 1.386 0.000 . 1 . . . . A 10 ASP HB3 . 34345 1 94 . 1 1 10 10 ASP CA C 13 52.427 0.000 . 1 . . . . A 10 ASP CA . 34345 1 95 . 1 1 10 10 ASP CB C 13 37.916 0.000 . 1 . . . . A 10 ASP CB . 34345 1 96 . 1 1 10 10 ASP N N 15 117.697 0.000 . 1 . . . . A 10 ASP N . 34345 1 97 . 1 1 11 11 SER H H 1 7.418 0.000 . 1 . . . . A 11 SER H . 34345 1 98 . 1 1 11 11 SER HA H 1 4.481 0.000 . 1 . . . . A 11 SER HA . 34345 1 99 . 1 1 11 11 SER HB2 H 1 3.960 0.000 . 1 . . . . A 11 SER HB2 . 34345 1 100 . 1 1 11 11 SER HB3 H 1 4.396 0.000 . 1 . . . . A 11 SER HB3 . 34345 1 101 . 1 1 11 11 SER CA C 13 54.284 0.000 . 1 . . . . A 11 SER CA . 34345 1 102 . 1 1 11 11 SER CB C 13 59.937 0.000 . 1 . . . . A 11 SER CB . 34345 1 103 . 1 1 11 11 SER N N 15 112.100 0.000 . 1 . . . . A 11 SER N . 34345 1 104 . 1 1 12 12 HIS H H 1 6.670 0.000 . 1 . . . . A 12 HIS H . 34345 1 105 . 1 1 12 12 HIS HA H 1 4.217 0.000 . 1 . . . . A 12 HIS HA . 34345 1 106 . 1 1 12 12 HIS HB2 H 1 3.035 0.000 . 1 . . . . A 12 HIS HB2 . 34345 1 107 . 1 1 12 12 HIS HB3 H 1 3.363 0.000 . 1 . . . . A 12 HIS HB3 . 34345 1 108 . 1 1 12 12 HIS HD2 H 1 7.356 0.000 . 1 . . . . A 12 HIS HD2 . 34345 1 109 . 1 1 12 12 HIS HE1 H 1 8.220 0.000 . 1 . . . . A 12 HIS HE1 . 34345 1 110 . 1 1 12 12 HIS CA C 13 52.456 0.000 . 1 . . . . A 12 HIS CA . 34345 1 111 . 1 1 12 12 HIS CB C 13 26.458 0.000 . 1 . . . . A 12 HIS CB . 34345 1 112 . 1 1 12 12 HIS N N 15 120.200 0.000 . 1 . . . . A 12 HIS N . 34345 1 113 . 1 1 13 13 SER H H 1 8.445 0.000 . 1 . . . . A 13 SER H . 34345 1 114 . 1 1 13 13 SER HA H 1 4.220 0.000 . 1 . . . . A 13 SER HA . 34345 1 115 . 1 1 13 13 SER HB2 H 1 4.014 0.000 . 1 . . . . A 13 SER HB2 . 34345 1 116 . 1 1 13 13 SER HB3 H 1 4.063 0.000 . 1 . . . . A 13 SER HB3 . 34345 1 117 . 1 1 13 13 SER CA C 13 55.616 0.000 . 1 . . . . A 13 SER CA . 34345 1 118 . 1 1 13 13 SER CB C 13 62.664 0.000 . 1 . . . . A 13 SER CB . 34345 1 119 . 1 1 13 13 SER N N 15 114.910 0.000 . 1 . . . . A 13 SER N . 34345 1 120 . 1 1 14 14 CYS H H 1 7.851 0.000 . 1 . . . . A 14 CYS H . 34345 1 121 . 1 1 14 14 CYS HA H 1 4.830 0.000 . 1 . . . . A 14 CYS HA . 34345 1 122 . 1 1 14 14 CYS HB2 H 1 2.752 0.000 . 1 . . . . A 14 CYS HB2 . 34345 1 123 . 1 1 14 14 CYS HB3 H 1 3.584 0.000 . 1 . . . . A 14 CYS HB3 . 34345 1 124 . 1 1 14 14 CYS CA C 13 52.771 0.000 . 1 . . . . A 14 CYS CA . 34345 1 125 . 1 1 14 14 CYS CB C 13 48.457 0.000 . 1 . . . . A 14 CYS CB . 34345 1 126 . 1 1 14 14 CYS N N 15 113.999 0.000 . 1 . . . . A 14 CYS N . 34345 1 127 . 1 1 15 15 ALA H H 1 9.244 0.000 . 1 . . . . A 15 ALA H . 34345 1 128 . 1 1 15 15 ALA HA H 1 3.837 0.000 . 1 . . . . A 15 ALA HA . 34345 1 129 . 1 1 15 15 ALA HB1 H 1 1.289 0.000 . 1 . . . . A 15 ALA HB1 . 34345 1 130 . 1 1 15 15 ALA HB2 H 1 1.289 0.000 . 1 . . . . A 15 ALA HB2 . 34345 1 131 . 1 1 15 15 ALA HB3 H 1 1.289 0.000 . 1 . . . . A 15 ALA HB3 . 34345 1 132 . 1 1 15 15 ALA CA C 13 49.635 0.000 . 1 . . . . A 15 ALA CA . 34345 1 133 . 1 1 15 15 ALA CB C 13 14.419 0.000 . 1 . . . . A 15 ALA CB . 34345 1 134 . 1 1 15 15 ALA N N 15 120.342 0.000 . 1 . . . . A 15 ALA N . 34345 1 135 . 1 1 16 16 ASN H H 1 8.729 0.000 . 1 . . . . A 16 ASN H . 34345 1 136 . 1 1 16 16 ASN HA H 1 4.220 0.000 . 1 . . . . A 16 ASN HA . 34345 1 137 . 1 1 16 16 ASN HB2 H 1 3.031 0.000 . 1 . . . . A 16 ASN HB2 . 34345 1 138 . 1 1 16 16 ASN HB3 H 1 2.641 0.000 . 1 . . . . A 16 ASN HB3 . 34345 1 139 . 1 1 16 16 ASN HD21 H 1 7.494 0.000 . 1 . . . . A 16 ASN HD21 . 34345 1 140 . 1 1 16 16 ASN HD22 H 1 6.899 0.000 . 1 . . . . A 16 ASN HD22 . 34345 1 141 . 1 1 16 16 ASN CA C 13 50.793 0.000 . 1 . . . . A 16 ASN CA . 34345 1 142 . 1 1 16 16 ASN CB C 13 34.063 0.000 . 1 . . . . A 16 ASN CB . 34345 1 143 . 1 1 16 16 ASN N N 15 118.397 0.000 . 1 . . . . A 16 ASN N . 34345 1 144 . 1 1 16 16 ASN ND2 N 15 112.062 0.000 . 1 . . . . A 16 ASN ND2 . 34345 1 145 . 1 1 17 17 ASN H H 1 8.368 0.000 . 1 . . . . A 17 ASN H . 34345 1 146 . 1 1 17 17 ASN HA H 1 4.221 0.000 . 1 . . . . A 17 ASN HA . 34345 1 147 . 1 1 17 17 ASN HB2 H 1 3.202 0.000 . 1 . . . . A 17 ASN HB2 . 34345 1 148 . 1 1 17 17 ASN HB3 H 1 3.002 0.000 . 1 . . . . A 17 ASN HB3 . 34345 1 149 . 1 1 17 17 ASN HD21 H 1 7.580 0.000 . 1 . . . . A 17 ASN HD21 . 34345 1 150 . 1 1 17 17 ASN HD22 H 1 6.925 0.000 . 1 . . . . A 17 ASN HD22 . 34345 1 151 . 1 1 17 17 ASN CA C 13 51.644 0.000 . 1 . . . . A 17 ASN CA . 34345 1 152 . 1 1 17 17 ASN CB C 13 34.868 0.000 . 1 . . . . A 17 ASN CB . 34345 1 153 . 1 1 17 17 ASN N N 15 110.358 0.000 . 1 . . . . A 17 ASN N . 34345 1 154 . 1 1 17 17 ASN ND2 N 15 113.439 0.000 . 1 . . . . A 17 ASN ND2 . 34345 1 155 . 1 1 18 18 ARG H H 1 7.731 0.000 . 1 . . . . A 18 ARG H . 34345 1 156 . 1 1 18 18 ARG HA H 1 4.627 0.000 . 1 . . . . A 18 ARG HA . 34345 1 157 . 1 1 18 18 ARG HB2 H 1 1.948 0.000 . 1 . . . . A 18 ARG HB2 . 34345 1 158 . 1 1 18 18 ARG HB3 H 1 2.116 0.000 . 1 . . . . A 18 ARG HB3 . 34345 1 159 . 1 1 18 18 ARG HG2 H 1 1.861 0.000 . 1 . . . . A 18 ARG HG2 . 34345 1 160 . 1 1 18 18 ARG HG3 H 1 1.774 0.000 . 1 . . . . A 18 ARG HG3 . 34345 1 161 . 1 1 18 18 ARG HD2 H 1 3.199 0.000 . 1 . . . . A 18 ARG HD2 . 34345 1 162 . 1 1 18 18 ARG HD3 H 1 3.328 0.000 . 1 . . . . A 18 ARG HD3 . 34345 1 163 . 1 1 18 18 ARG HE H 1 7.136 0.000 . 1 . . . . A 18 ARG HE . 34345 1 164 . 1 1 18 18 ARG CA C 13 53.621 0.000 . 1 . . . . A 18 ARG CA . 34345 1 165 . 1 1 18 18 ARG CB C 13 28.416 0.000 . 1 . . . . A 18 ARG CB . 34345 1 166 . 1 1 18 18 ARG N N 15 116.061 0.000 . 1 . . . . A 18 ARG N . 34345 1 167 . 1 1 19 19 GLY H H 1 8.211 0.000 . 1 . . . . A 19 GLY H . 34345 1 168 . 1 1 19 19 GLY HA2 H 1 3.409 0.000 . 1 . . . . A 19 GLY HA2 . 34345 1 169 . 1 1 19 19 GLY HA3 H 1 4.809 0.000 . 1 . . . . A 19 GLY HA3 . 34345 1 170 . 1 1 19 19 GLY CA C 13 42.029 0.000 . 1 . . . . A 19 GLY CA . 34345 1 171 . 1 1 19 19 GLY N N 15 106.126 0.000 . 1 . . . . A 19 GLY N . 34345 1 172 . 1 1 20 20 TRP H H 1 9.033 0.000 . 1 . . . . A 20 TRP H . 34345 1 173 . 1 1 20 20 TRP HA H 1 4.562 0.000 . 1 . . . . A 20 TRP HA . 34345 1 174 . 1 1 20 20 TRP HB2 H 1 2.759 0.000 . 1 . . . . A 20 TRP HB2 . 34345 1 175 . 1 1 20 20 TRP HB3 H 1 2.940 0.000 . 1 . . . . A 20 TRP HB3 . 34345 1 176 . 1 1 20 20 TRP HD1 H 1 6.934 0.000 . 1 . . . . A 20 TRP HD1 . 34345 1 177 . 1 1 20 20 TRP HE1 H 1 9.593 0.000 . 1 . . . . A 20 TRP HE1 . 34345 1 178 . 1 1 20 20 TRP HE3 H 1 7.386 0.000 . 1 . . . . A 20 TRP HE3 . 34345 1 179 . 1 1 20 20 TRP HZ2 H 1 7.590 0.000 . 1 . . . . A 20 TRP HZ2 . 34345 1 180 . 1 1 20 20 TRP HZ3 H 1 7.290 0.000 . 1 . . . . A 20 TRP HZ3 . 34345 1 181 . 1 1 20 20 TRP HH2 H 1 7.205 0.000 . 1 . . . . A 20 TRP HH2 . 34345 1 182 . 1 1 20 20 TRP CA C 13 54.295 0.000 . 1 . . . . A 20 TRP CA . 34345 1 183 . 1 1 20 20 TRP CB C 13 30.557 0.000 . 1 . . . . A 20 TRP CB . 34345 1 184 . 1 1 20 20 TRP N N 15 123.338 0.000 . 1 . . . . A 20 TRP N . 34345 1 185 . 1 1 20 20 TRP NE1 N 15 127.637 0.000 . 1 . . . . A 20 TRP NE1 . 34345 1 186 . 1 1 21 21 CYS H H 1 7.959 0.000 . 1 . . . . A 21 CYS H . 34345 1 187 . 1 1 21 21 CYS HA H 1 5.618 0.000 . 1 . . . . A 21 CYS HA . 34345 1 188 . 1 1 21 21 CYS HB2 H 1 3.058 0.000 . 1 . . . . A 21 CYS HB2 . 34345 1 189 . 1 1 21 21 CYS HB3 H 1 2.806 0.000 . 1 . . . . A 21 CYS HB3 . 34345 1 190 . 1 1 21 21 CYS CA C 13 50.404 0.000 . 1 . . . . A 21 CYS CA . 34345 1 191 . 1 1 21 21 CYS CB C 13 34.543 0.000 . 1 . . . . A 21 CYS CB . 34345 1 192 . 1 1 21 21 CYS N N 15 126.277 0.000 . 1 . . . . A 21 CYS N . 34345 1 193 . 1 1 22 22 ARG H H 1 9.377 0.000 . 1 . . . . A 22 ARG H . 34345 1 194 . 1 1 22 22 ARG HA H 1 4.611 0.000 . 1 . . . . A 22 ARG HA . 34345 1 195 . 1 1 22 22 ARG HB2 H 1 1.396 0.000 . 1 . . . . A 22 ARG HB2 . 34345 1 196 . 1 1 22 22 ARG HB3 H 1 1.221 0.000 . 1 . . . . A 22 ARG HB3 . 34345 1 197 . 1 1 22 22 ARG HG2 H 1 1.725 0.000 . 1 . . . . A 22 ARG HG2 . 34345 1 198 . 1 1 22 22 ARG HG3 H 1 1.725 0.000 . 1 . . . . A 22 ARG HG3 . 34345 1 199 . 1 1 22 22 ARG HD2 H 1 2.426 0.000 . 1 . . . . A 22 ARG HD2 . 34345 1 200 . 1 1 22 22 ARG HD3 H 1 2.426 0.000 . 1 . . . . A 22 ARG HD3 . 34345 1 201 . 1 1 22 22 ARG HE H 1 8.732 0.000 . 1 . . . . A 22 ARG HE . 34345 1 202 . 1 1 22 22 ARG CA C 13 50.461 0.000 . 1 . . . . A 22 ARG CA . 34345 1 203 . 1 1 22 22 ARG CB C 13 30.625 0.000 . 1 . . . . A 22 ARG CB . 34345 1 204 . 1 1 22 22 ARG N N 15 122.374 0.000 . 1 . . . . A 22 ARG N . 34345 1 205 . 1 1 23 23 PRO HA H 1 3.801 0.000 . 1 . . . . A 23 PRO HA . 34345 1 206 . 1 1 23 23 PRO HB2 H 1 1.854 0.000 . 1 . . . . A 23 PRO HB2 . 34345 1 207 . 1 1 23 23 PRO HB3 H 1 2.068 0.000 . 1 . . . . A 23 PRO HB3 . 34345 1 208 . 1 1 23 23 PRO HG2 H 1 1.963 0.000 . 1 . . . . A 23 PRO HG2 . 34345 1 209 . 1 1 23 23 PRO HG3 H 1 1.599 0.000 . 1 . . . . A 23 PRO HG3 . 34345 1 210 . 1 1 23 23 PRO HD2 H 1 2.447 0.000 . 1 . . . . A 23 PRO HD2 . 34345 1 211 . 1 1 23 23 PRO HD3 H 1 3.429 0.000 . 1 . . . . A 23 PRO HD3 . 34345 1 212 . 1 1 23 23 PRO CA C 13 62.187 0.000 . 1 . . . . A 23 PRO CA . 34345 1 213 . 1 1 23 23 PRO CB C 13 28.223 0.000 . 1 . . . . A 23 PRO CB . 34345 1 214 . 1 1 24 24 THR H H 1 6.392 0.000 . 1 . . . . A 24 THR H . 34345 1 215 . 1 1 24 24 THR HA H 1 4.031 0.000 . 1 . . . . A 24 THR HA . 34345 1 216 . 1 1 24 24 THR HB H 1 3.795 0.000 . 1 . . . . A 24 THR HB . 34345 1 217 . 1 1 24 24 THR HG21 H 1 1.156 0.000 . 1 . . . . A 24 THR HG21 . 34345 1 218 . 1 1 24 24 THR HG22 H 1 1.156 0.000 . 1 . . . . A 24 THR HG22 . 34345 1 219 . 1 1 24 24 THR HG23 H 1 1.156 0.000 . 1 . . . . A 24 THR HG23 . 34345 1 220 . 1 1 24 24 THR CA C 13 57.951 0.000 . 1 . . . . A 24 THR CA . 34345 1 221 . 1 1 24 24 THR CB C 13 68.860 0.000 . 1 . . . . A 24 THR CB . 34345 1 222 . 1 1 24 24 THR N N 15 107.108 0.000 . 1 . . . . A 24 THR N . 34345 1 223 . 1 1 25 25 CYS H H 1 8.635 0.000 . 1 . . . . A 25 CYS H . 34345 1 224 . 1 1 25 25 CYS HA H 1 4.653 0.000 . 1 . . . . A 25 CYS HA . 34345 1 225 . 1 1 25 25 CYS HB2 H 1 2.481 0.000 . 1 . . . . A 25 CYS HB2 . 34345 1 226 . 1 1 25 25 CYS HB3 H 1 3.173 0.000 . 1 . . . . A 25 CYS HB3 . 34345 1 227 . 1 1 25 25 CYS CA C 13 49.983 0.000 . 1 . . . . A 25 CYS CA . 34345 1 228 . 1 1 25 25 CYS CB C 13 31.504 0.000 . 1 . . . . A 25 CYS CB . 34345 1 229 . 1 1 25 25 CYS N N 15 122.103 0.000 . 1 . . . . A 25 CYS N . 34345 1 230 . 1 1 26 26 PHE H H 1 8.679 0.000 . 1 . . . . A 26 PHE H . 34345 1 231 . 1 1 26 26 PHE HA H 1 4.899 0.000 . 1 . . . . A 26 PHE HA . 34345 1 232 . 1 1 26 26 PHE HB2 H 1 2.533 0.000 . 1 . . . . A 26 PHE HB2 . 34345 1 233 . 1 1 26 26 PHE HB3 H 1 3.476 0.000 . 1 . . . . A 26 PHE HB3 . 34345 1 234 . 1 1 26 26 PHE HD1 H 1 7.094 0.000 . 1 . . . . A 26 PHE HD1 . 34345 1 235 . 1 1 26 26 PHE HD2 H 1 7.094 0.000 . 1 . . . . A 26 PHE HD2 . 34345 1 236 . 1 1 26 26 PHE HE1 H 1 7.247 0.000 . 1 . . . . A 26 PHE HE1 . 34345 1 237 . 1 1 26 26 PHE HE2 H 1 7.247 0.000 . 1 . . . . A 26 PHE HE2 . 34345 1 238 . 1 1 26 26 PHE HZ H 1 7.187 0.000 . 1 . . . . A 26 PHE HZ . 34345 1 239 . 1 1 26 26 PHE CA C 13 52.046 0.000 . 1 . . . . A 26 PHE CA . 34345 1 240 . 1 1 26 26 PHE CB C 13 35.858 0.000 . 1 . . . . A 26 PHE CB . 34345 1 241 . 1 1 26 26 PHE N N 15 121.243 0.000 . 1 . . . . A 26 PHE N . 34345 1 242 . 1 1 27 27 SER H H 1 8.692 0.000 . 1 . . . . A 27 SER H . 34345 1 243 . 1 1 27 27 SER HA H 1 4.188 0.000 . 1 . . . . A 27 SER HA . 34345 1 244 . 1 1 27 27 SER HB2 H 1 3.817 0.000 . 1 . . . . A 27 SER HB2 . 34345 1 245 . 1 1 27 27 SER HB3 H 1 3.817 0.000 . 1 . . . . A 27 SER HB3 . 34345 1 246 . 1 1 27 27 SER CA C 13 58.493 0.000 . 1 . . . . A 27 SER CA . 34345 1 247 . 1 1 27 27 SER CB C 13 60.301 0.000 . 1 . . . . A 27 SER CB . 34345 1 248 . 1 1 27 27 SER N N 15 114.647 0.000 . 1 . . . . A 27 SER N . 34345 1 249 . 1 1 28 28 HIS H H 1 8.319 0.000 . 1 . . . . A 28 HIS H . 34345 1 250 . 1 1 28 28 HIS HA H 1 4.821 0.000 . 1 . . . . A 28 HIS HA . 34345 1 251 . 1 1 28 28 HIS HB2 H 1 3.446 0.000 . 1 . . . . A 28 HIS HB2 . 34345 1 252 . 1 1 28 28 HIS HB3 H 1 3.446 0.000 . 1 . . . . A 28 HIS HB3 . 34345 1 253 . 1 1 28 28 HIS HD2 H 1 7.246 0.000 . 1 . . . . A 28 HIS HD2 . 34345 1 254 . 1 1 28 28 HIS HE1 H 1 8.425 0.000 . 1 . . . . A 28 HIS HE1 . 34345 1 255 . 1 1 28 28 HIS CA C 13 52.771 0.000 . 1 . . . . A 28 HIS CA . 34345 1 256 . 1 1 28 28 HIS CB C 13 24.762 0.000 . 1 . . . . A 28 HIS CB . 34345 1 257 . 1 1 28 28 HIS N N 15 123.499 0.000 . 1 . . . . A 28 HIS N . 34345 1 258 . 1 1 29 29 GLU H H 1 7.662 0.000 . 1 . . . . A 29 GLU H . 34345 1 259 . 1 1 29 29 GLU HA H 1 5.204 0.000 . 1 . . . . A 29 GLU HA . 34345 1 260 . 1 1 29 29 GLU HB2 H 1 2.232 0.000 . 1 . . . . A 29 GLU HB2 . 34345 1 261 . 1 1 29 29 GLU HB3 H 1 1.586 0.000 . 1 . . . . A 29 GLU HB3 . 34345 1 262 . 1 1 29 29 GLU HG2 H 1 2.045 0.000 . 1 . . . . A 29 GLU HG2 . 34345 1 263 . 1 1 29 29 GLU HG3 H 1 1.826 0.000 . 1 . . . . A 29 GLU HG3 . 34345 1 264 . 1 1 29 29 GLU CA C 13 51.915 0.000 . 1 . . . . A 29 GLU CA . 34345 1 265 . 1 1 29 29 GLU CB C 13 31.384 0.000 . 1 . . . . A 29 GLU CB . 34345 1 266 . 1 1 29 29 GLU N N 15 118.872 0.000 . 1 . . . . A 29 GLU N . 34345 1 267 . 1 1 30 30 TYR H H 1 9.162 0.000 . 1 . . . . A 30 TYR H . 34345 1 268 . 1 1 30 30 TYR HA H 1 5.031 0.000 . 1 . . . . A 30 TYR HA . 34345 1 269 . 1 1 30 30 TYR HB2 H 1 3.098 0.000 . 1 . . . . A 30 TYR HB2 . 34345 1 270 . 1 1 30 30 TYR HB3 H 1 2.861 0.000 . 1 . . . . A 30 TYR HB3 . 34345 1 271 . 1 1 30 30 TYR HD1 H 1 6.826 0.000 . 1 . . . . A 30 TYR HD1 . 34345 1 272 . 1 1 30 30 TYR HD2 H 1 6.826 0.000 . 1 . . . . A 30 TYR HD2 . 34345 1 273 . 1 1 30 30 TYR HE1 H 1 6.585 0.000 . 1 . . . . A 30 TYR HE1 . 34345 1 274 . 1 1 30 30 TYR HE2 H 1 6.585 0.000 . 1 . . . . A 30 TYR HE2 . 34345 1 275 . 1 1 30 30 TYR CA C 13 52.383 0.000 . 1 . . . . A 30 TYR CA . 34345 1 276 . 1 1 30 30 TYR CB C 13 38.696 0.000 . 1 . . . . A 30 TYR CB . 34345 1 277 . 1 1 30 30 TYR N N 15 117.806 0.000 . 1 . . . . A 30 TYR N . 34345 1 278 . 1 1 31 31 THR H H 1 8.424 0.000 . 1 . . . . A 31 THR H . 34345 1 279 . 1 1 31 31 THR HA H 1 4.202 0.000 . 1 . . . . A 31 THR HA . 34345 1 280 . 1 1 31 31 THR HB H 1 3.530 0.000 . 1 . . . . A 31 THR HB . 34345 1 281 . 1 1 31 31 THR HG21 H 1 -0.173 0.000 . 1 . . . . A 31 THR HG21 . 34345 1 282 . 1 1 31 31 THR HG22 H 1 -0.173 0.000 . 1 . . . . A 31 THR HG22 . 34345 1 283 . 1 1 31 31 THR HG23 H 1 -0.173 0.000 . 1 . . . . A 31 THR HG23 . 34345 1 284 . 1 1 31 31 THR CA C 13 60.005 0.000 . 1 . . . . A 31 THR CA . 34345 1 285 . 1 1 31 31 THR CB C 13 66.478 0.000 . 1 . . . . A 31 THR CB . 34345 1 286 . 1 1 31 31 THR N N 15 116.766 0.000 . 1 . . . . A 31 THR N . 34345 1 287 . 1 1 32 32 ASP H H 1 9.028 0.000 . 1 . . . . A 32 ASP H . 34345 1 288 . 1 1 32 32 ASP HA H 1 4.798 0.000 . 1 . . . . A 32 ASP HA . 34345 1 289 . 1 1 32 32 ASP HB2 H 1 2.486 0.000 . 1 . . . . A 32 ASP HB2 . 34345 1 290 . 1 1 32 32 ASP HB3 H 1 2.014 0.000 . 1 . . . . A 32 ASP HB3 . 34345 1 291 . 1 1 32 32 ASP CA C 13 48.864 0.000 . 1 . . . . A 32 ASP CA . 34345 1 292 . 1 1 32 32 ASP CB C 13 37.637 0.000 . 1 . . . . A 32 ASP CB . 34345 1 293 . 1 1 32 32 ASP N N 15 128.850 0.000 . 1 . . . . A 32 ASP N . 34345 1 294 . 1 1 33 33 TRP H H 1 7.471 0.000 . 1 . . . . A 33 TRP H . 34345 1 295 . 1 1 33 33 TRP HA H 1 4.129 0.000 . 1 . . . . A 33 TRP HA . 34345 1 296 . 1 1 33 33 TRP HB2 H 1 2.905 0.000 . 1 . . . . A 33 TRP HB2 . 34345 1 297 . 1 1 33 33 TRP HB3 H 1 3.349 0.000 . 1 . . . . A 33 TRP HB3 . 34345 1 298 . 1 1 33 33 TRP HD1 H 1 7.398 0.000 . 1 . . . . A 33 TRP HD1 . 34345 1 299 . 1 1 33 33 TRP HE1 H 1 10.217 0.000 . 1 . . . . A 33 TRP HE1 . 34345 1 300 . 1 1 33 33 TRP HE3 H 1 7.557 0.000 . 1 . . . . A 33 TRP HE3 . 34345 1 301 . 1 1 33 33 TRP HZ2 H 1 7.539 0.000 . 1 . . . . A 33 TRP HZ2 . 34345 1 302 . 1 1 33 33 TRP HZ3 H 1 7.121 0.000 . 1 . . . . A 33 TRP HZ3 . 34345 1 303 . 1 1 33 33 TRP HH2 H 1 7.216 0.000 . 1 . . . . A 33 TRP HH2 . 34345 1 304 . 1 1 33 33 TRP CA C 13 56.678 0.000 . 1 . . . . A 33 TRP CA . 34345 1 305 . 1 1 33 33 TRP CB C 13 26.563 0.000 . 1 . . . . A 33 TRP CB . 34345 1 306 . 1 1 33 33 TRP N N 15 123.076 0.000 . 1 . . . . A 33 TRP N . 34345 1 307 . 1 1 34 34 PHE H H 1 8.211 0.000 . 1 . . . . A 34 PHE H . 34345 1 308 . 1 1 34 34 PHE HA H 1 4.444 0.000 . 1 . . . . A 34 PHE HA . 34345 1 309 . 1 1 34 34 PHE HB2 H 1 3.163 0.000 . 1 . . . . A 34 PHE HB2 . 34345 1 310 . 1 1 34 34 PHE HB3 H 1 3.162 0.000 . 1 . . . . A 34 PHE HB3 . 34345 1 311 . 1 1 34 34 PHE HD1 H 1 7.355 0.000 . 1 . . . . A 34 PHE HD1 . 34345 1 312 . 1 1 34 34 PHE HD2 H 1 7.355 0.000 . 1 . . . . A 34 PHE HD2 . 34345 1 313 . 1 1 34 34 PHE HE1 H 1 7.429 0.000 . 1 . . . . A 34 PHE HE1 . 34345 1 314 . 1 1 34 34 PHE HE2 H 1 7.429 0.000 . 1 . . . . A 34 PHE HE2 . 34345 1 315 . 1 1 34 34 PHE HZ H 1 7.435 0.000 . 1 . . . . A 34 PHE HZ . 34345 1 316 . 1 1 34 34 PHE CA C 13 57.215 0.000 . 1 . . . . A 34 PHE CA . 34345 1 317 . 1 1 34 34 PHE CB C 13 36.343 0.000 . 1 . . . . A 34 PHE CB . 34345 1 318 . 1 1 34 34 PHE N N 15 117.814 0.000 . 1 . . . . A 34 PHE N . 34345 1 319 . 1 1 35 35 ASN H H 1 7.626 0.000 . 1 . . . . A 35 ASN H . 34345 1 320 . 1 1 35 35 ASN HA H 1 5.094 0.000 . 1 . . . . A 35 ASN HA . 34345 1 321 . 1 1 35 35 ASN HB2 H 1 3.190 0.000 . 1 . . . . A 35 ASN HB2 . 34345 1 322 . 1 1 35 35 ASN HB3 H 1 2.272 0.000 . 1 . . . . A 35 ASN HB3 . 34345 1 323 . 1 1 35 35 ASN HD21 H 1 9.198 0.000 . 1 . . . . A 35 ASN HD21 . 34345 1 324 . 1 1 35 35 ASN HD22 H 1 7.088 0.000 . 1 . . . . A 35 ASN HD22 . 34345 1 325 . 1 1 35 35 ASN CA C 13 50.662 0.000 . 1 . . . . A 35 ASN CA . 34345 1 326 . 1 1 35 35 ASN CB C 13 38.375 0.000 . 1 . . . . A 35 ASN CB . 34345 1 327 . 1 1 35 35 ASN N N 15 115.909 0.000 . 1 . . . . A 35 ASN N . 34345 1 328 . 1 1 35 35 ASN ND2 N 15 119.145 0.000 . 1 . . . . A 35 ASN ND2 . 34345 1 329 . 1 1 36 36 ASN H H 1 7.468 0.000 . 1 . . . . A 36 ASN H . 34345 1 330 . 1 1 36 36 ASN HA H 1 4.291 0.000 . 1 . . . . A 36 ASN HA . 34345 1 331 . 1 1 36 36 ASN HB2 H 1 2.936 0.000 . 1 . . . . A 36 ASN HB2 . 34345 1 332 . 1 1 36 36 ASN HB3 H 1 2.902 0.000 . 1 . . . . A 36 ASN HB3 . 34345 1 333 . 1 1 36 36 ASN HD21 H 1 7.817 0.000 . 1 . . . . A 36 ASN HD21 . 34345 1 334 . 1 1 36 36 ASN HD22 H 1 5.616 0.000 . 1 . . . . A 36 ASN HD22 . 34345 1 335 . 1 1 36 36 ASN CA C 13 52.939 0.000 . 1 . . . . A 36 ASN CA . 34345 1 336 . 1 1 36 36 ASN CB C 13 36.486 0.000 . 1 . . . . A 36 ASN CB . 34345 1 337 . 1 1 36 36 ASN N N 15 116.908 0.000 . 1 . . . . A 36 ASN N . 34345 1 338 . 1 1 36 36 ASN ND2 N 15 109.812 0.000 . 1 . . . . A 36 ASN ND2 . 34345 1 339 . 1 1 37 37 ASP H H 1 8.551 0.000 . 1 . . . . A 37 ASP H . 34345 1 340 . 1 1 37 37 ASP HA H 1 4.359 0.000 . 1 . . . . A 37 ASP HA . 34345 1 341 . 1 1 37 37 ASP HB2 H 1 2.736 0.000 . 1 . . . . A 37 ASP HB2 . 34345 1 342 . 1 1 37 37 ASP HB3 H 1 2.799 0.000 . 1 . . . . A 37 ASP HB3 . 34345 1 343 . 1 1 37 37 ASP CA C 13 54.263 0.000 . 1 . . . . A 37 ASP CA . 34345 1 344 . 1 1 37 37 ASP CB C 13 36.424 0.000 . 1 . . . . A 37 ASP CB . 34345 1 345 . 1 1 37 37 ASP N N 15 119.287 0.000 . 1 . . . . A 37 ASP N . 34345 1 346 . 1 1 38 38 VAL H H 1 7.322 0.000 . 1 . . . . A 38 VAL H . 34345 1 347 . 1 1 38 38 VAL HA H 1 4.343 0.000 . 1 . . . . A 38 VAL HA . 34345 1 348 . 1 1 38 38 VAL HB H 1 2.425 0.000 . 1 . . . . A 38 VAL HB . 34345 1 349 . 1 1 38 38 VAL HG11 H 1 1.065 0.000 . 1 . . . . A 38 VAL HG11 . 34345 1 350 . 1 1 38 38 VAL HG12 H 1 1.065 0.000 . 1 . . . . A 38 VAL HG12 . 34345 1 351 . 1 1 38 38 VAL HG13 H 1 1.065 0.000 . 1 . . . . A 38 VAL HG13 . 34345 1 352 . 1 1 38 38 VAL HG21 H 1 1.022 0.000 . 1 . . . . A 38 VAL HG21 . 34345 1 353 . 1 1 38 38 VAL HG22 H 1 1.022 0.000 . 1 . . . . A 38 VAL HG22 . 34345 1 354 . 1 1 38 38 VAL HG23 H 1 1.022 0.000 . 1 . . . . A 38 VAL HG23 . 34345 1 355 . 1 1 38 38 VAL CA C 13 59.653 0.000 . 1 . . . . A 38 VAL CA . 34345 1 356 . 1 1 38 38 VAL CB C 13 29.078 0.000 . 1 . . . . A 38 VAL CB . 34345 1 357 . 1 1 38 38 VAL N N 15 112.461 0.000 . 1 . . . . A 38 VAL N . 34345 1 358 . 1 1 39 39 CYS H H 1 7.871 0.000 . 1 . . . . A 39 CYS H . 34345 1 359 . 1 1 39 39 CYS HA H 1 4.738 0.000 . 1 . . . . A 39 CYS HA . 34345 1 360 . 1 1 39 39 CYS HB2 H 1 2.831 0.000 . 1 . . . . A 39 CYS HB2 . 34345 1 361 . 1 1 39 39 CYS HB3 H 1 2.597 0.000 . 1 . . . . A 39 CYS HB3 . 34345 1 362 . 1 1 39 39 CYS CA C 13 49.378 0.000 . 1 . . . . A 39 CYS CA . 34345 1 363 . 1 1 39 39 CYS CB C 13 34.004 0.000 . 1 . . . . A 39 CYS CB . 34345 1 364 . 1 1 39 39 CYS N N 15 117.000 0.000 . 1 . . . . A 39 CYS N . 34345 1 365 . 1 1 40 40 GLY H H 1 7.910 0.000 . 1 . . . . A 40 GLY H . 34345 1 366 . 1 1 40 40 GLY HA2 H 1 3.953 0.000 . 1 . . . . A 40 GLY HA2 . 34345 1 367 . 1 1 40 40 GLY HA3 H 1 3.627 0.000 . 1 . . . . A 40 GLY HA3 . 34345 1 368 . 1 1 40 40 GLY CA C 13 45.127 0.000 . 1 . . . . A 40 GLY CA . 34345 1 369 . 1 1 40 40 GLY N N 15 110.687 0.000 . 1 . . . . A 40 GLY N . 34345 1 370 . 1 1 41 41 SER H H 1 8.714 0.000 . 1 . . . . A 41 SER H . 34345 1 371 . 1 1 41 41 SER HA H 1 4.481 0.000 . 1 . . . . A 41 SER HA . 34345 1 372 . 1 1 41 41 SER HB2 H 1 3.912 0.000 . 1 . . . . A 41 SER HB2 . 34345 1 373 . 1 1 41 41 SER HB3 H 1 3.915 0.000 . 1 . . . . A 41 SER HB3 . 34345 1 374 . 1 1 41 41 SER CA C 13 56.964 0.000 . 1 . . . . A 41 SER CA . 34345 1 375 . 1 1 41 41 SER CB C 13 61.113 0.000 . 1 . . . . A 41 SER CB . 34345 1 376 . 1 1 41 41 SER N N 15 124.532 0.000 . 1 . . . . A 41 SER N . 34345 1 377 . 1 1 42 42 TYR H H 1 7.876 0.000 . 1 . . . . A 42 TYR H . 34345 1 378 . 1 1 42 42 TYR HA H 1 4.738 0.000 . 1 . . . . A 42 TYR HA . 34345 1 379 . 1 1 42 42 TYR HB2 H 1 2.934 0.000 . 1 . . . . A 42 TYR HB2 . 34345 1 380 . 1 1 42 42 TYR HB3 H 1 3.224 0.000 . 1 . . . . A 42 TYR HB3 . 34345 1 381 . 1 1 42 42 TYR HD1 H 1 6.617 0.000 . 1 . . . . A 42 TYR HD1 . 34345 1 382 . 1 1 42 42 TYR HD2 H 1 6.617 0.000 . 1 . . . . A 42 TYR HD2 . 34345 1 383 . 1 1 42 42 TYR HE1 H 1 6.737 0.000 . 1 . . . . A 42 TYR HE1 . 34345 1 384 . 1 1 42 42 TYR HE2 H 1 6.737 0.000 . 1 . . . . A 42 TYR HE2 . 34345 1 385 . 1 1 42 42 TYR CA C 13 50.624 0.000 . 1 . . . . A 42 TYR CA . 34345 1 386 . 1 1 42 42 TYR CB C 13 35.200 0.000 . 1 . . . . A 42 TYR CB . 34345 1 387 . 1 1 42 42 TYR N N 15 123.706 0.000 . 1 . . . . A 42 TYR N . 34345 1 388 . 1 1 43 43 ARG H H 1 8.512 0.000 . 1 . . . . A 43 ARG H . 34345 1 389 . 1 1 43 43 ARG HA H 1 4.503 0.000 . 1 . . . . A 43 ARG HA . 34345 1 390 . 1 1 43 43 ARG HB2 H 1 1.388 0.000 . 1 . . . . A 43 ARG HB2 . 34345 1 391 . 1 1 43 43 ARG HB3 H 1 1.389 0.000 . 1 . . . . A 43 ARG HB3 . 34345 1 392 . 1 1 43 43 ARG HG2 H 1 1.389 0.000 . 1 . . . . A 43 ARG HG2 . 34345 1 393 . 1 1 43 43 ARG HG3 H 1 1.466 0.000 . 1 . . . . A 43 ARG HG3 . 34345 1 394 . 1 1 43 43 ARG HD2 H 1 2.915 0.000 . 1 . . . . A 43 ARG HD2 . 34345 1 395 . 1 1 43 43 ARG HD3 H 1 2.915 0.000 . 1 . . . . A 43 ARG HD3 . 34345 1 396 . 1 1 43 43 ARG HE H 1 7.010 0.000 . 1 . . . . A 43 ARG HE . 34345 1 397 . 1 1 43 43 ARG CA C 13 50.738 0.000 . 1 . . . . A 43 ARG CA . 34345 1 398 . 1 1 43 43 ARG CB C 13 30.112 0.000 . 1 . . . . A 43 ARG CB . 34345 1 399 . 1 1 43 43 ARG N N 15 116.270 0.000 . 1 . . . . A 43 ARG N . 34345 1 400 . 1 1 44 44 CYS H H 1 8.755 0.000 . 1 . . . . A 44 CYS H . 34345 1 401 . 1 1 44 44 CYS HA H 1 4.622 0.000 . 1 . . . . A 44 CYS HA . 34345 1 402 . 1 1 44 44 CYS HB2 H 1 2.933 0.000 . 1 . . . . A 44 CYS HB2 . 34345 1 403 . 1 1 44 44 CYS HB3 H 1 2.819 0.000 . 1 . . . . A 44 CYS HB3 . 34345 1 404 . 1 1 44 44 CYS CA C 13 52.024 0.000 . 1 . . . . A 44 CYS CA . 34345 1 405 . 1 1 44 44 CYS CB C 13 35.886 0.000 . 1 . . . . A 44 CYS CB . 34345 1 406 . 1 1 44 44 CYS N N 15 118.109 0.000 . 1 . . . . A 44 CYS N . 34345 1 407 . 1 1 45 45 CYS H H 1 8.531 0.000 . 1 . . . . A 45 CYS H . 34345 1 408 . 1 1 45 45 CYS HA H 1 5.061 0.000 . 1 . . . . A 45 CYS HA . 34345 1 409 . 1 1 45 45 CYS HB2 H 1 2.803 0.000 . 1 . . . . A 45 CYS HB2 . 34345 1 410 . 1 1 45 45 CYS HB3 H 1 2.733 0.000 . 1 . . . . A 45 CYS HB3 . 34345 1 411 . 1 1 45 45 CYS CA C 13 51.087 0.000 . 1 . . . . A 45 CYS CA . 34345 1 412 . 1 1 45 45 CYS CB C 13 38.095 0.000 . 1 . . . . A 45 CYS CB . 34345 1 413 . 1 1 45 45 CYS N N 15 129.762 0.000 . 1 . . . . A 45 CYS N . 34345 1 414 . 1 1 46 46 ARG H H 1 8.882 0.000 . 1 . . . . A 46 ARG H . 34345 1 415 . 1 1 46 46 ARG HA H 1 4.924 0.000 . 1 . . . . A 46 ARG HA . 34345 1 416 . 1 1 46 46 ARG HB2 H 1 0.529 0.000 . 1 . . . . A 46 ARG HB2 . 34345 1 417 . 1 1 46 46 ARG HB3 H 1 1.748 0.000 . 1 . . . . A 46 ARG HB3 . 34345 1 418 . 1 1 46 46 ARG HG2 H 1 1.308 0.000 . 1 . . . . A 46 ARG HG2 . 34345 1 419 . 1 1 46 46 ARG HG3 H 1 1.384 0.000 . 1 . . . . A 46 ARG HG3 . 34345 1 420 . 1 1 46 46 ARG HD2 H 1 2.882 0.000 . 1 . . . . A 46 ARG HD2 . 34345 1 421 . 1 1 46 46 ARG HD3 H 1 3.158 0.000 . 1 . . . . A 46 ARG HD3 . 34345 1 422 . 1 1 46 46 ARG HE H 1 7.161 0.000 . 1 . . . . A 46 ARG HE . 34345 1 423 . 1 1 46 46 ARG CA C 13 49.834 0.000 . 1 . . . . A 46 ARG CA . 34345 1 424 . 1 1 46 46 ARG CB C 13 29.892 0.000 . 1 . . . . A 46 ARG CB . 34345 1 425 . 1 1 46 46 ARG N N 15 125.106 0.000 . 1 . . . . A 46 ARG N . 34345 1 426 . 1 1 47 47 PRO HA H 1 4.654 0.000 . 1 . . . . A 47 PRO HA . 34345 1 427 . 1 1 47 47 PRO HB2 H 1 2.472 0.000 . 1 . . . . A 47 PRO HB2 . 34345 1 428 . 1 1 47 47 PRO HB3 H 1 2.103 0.000 . 1 . . . . A 47 PRO HB3 . 34345 1 429 . 1 1 47 47 PRO HG2 H 1 2.179 0.000 . 1 . . . . A 47 PRO HG2 . 34345 1 430 . 1 1 47 47 PRO HG3 H 1 2.262 0.000 . 1 . . . . A 47 PRO HG3 . 34345 1 431 . 1 1 47 47 PRO HD2 H 1 3.830 0.000 . 1 . . . . A 47 PRO HD2 . 34345 1 432 . 1 1 47 47 PRO HD3 H 1 4.119 0.000 . 1 . . . . A 47 PRO HD3 . 34345 1 433 . 1 1 47 47 PRO CA C 13 60.717 0.000 . 1 . . . . A 47 PRO CA . 34345 1 434 . 1 1 47 47 PRO CB C 13 29.845 0.000 . 1 . . . . A 47 PRO CB . 34345 1 435 . 1 1 48 48 GLY H H 1 8.631 0.000 . 1 . . . . A 48 GLY H . 34345 1 436 . 1 1 48 48 GLY HA2 H 1 4.033 0.000 . 1 . . . . A 48 GLY HA2 . 34345 1 437 . 1 1 48 48 GLY HA3 H 1 4.228 0.000 . 1 . . . . A 48 GLY HA3 . 34345 1 438 . 1 1 48 48 GLY CA C 13 42.416 0.000 . 1 . . . . A 48 GLY CA . 34345 1 439 . 1 1 48 48 GLY N N 15 109.990 0.000 . 1 . . . . A 48 GLY N . 34345 1 440 . 1 1 49 49 ARG H H 1 8.283 0.000 . 1 . . . . A 49 ARG H . 34345 1 441 . 1 1 49 49 ARG HA H 1 4.364 0.000 . 1 . . . . A 49 ARG HA . 34345 1 442 . 1 1 49 49 ARG HB2 H 1 1.786 0.000 . 1 . . . . A 49 ARG HB2 . 34345 1 443 . 1 1 49 49 ARG HB3 H 1 1.685 0.000 . 1 . . . . A 49 ARG HB3 . 34345 1 444 . 1 1 49 49 ARG HG2 H 1 1.608 0.000 . 1 . . . . A 49 ARG HG2 . 34345 1 445 . 1 1 49 49 ARG HG3 H 1 1.608 0.000 . 1 . . . . A 49 ARG HG3 . 34345 1 446 . 1 1 49 49 ARG HD2 H 1 3.176 0.000 . 1 . . . . A 49 ARG HD2 . 34345 1 447 . 1 1 49 49 ARG HD3 H 1 3.177 0.000 . 1 . . . . A 49 ARG HD3 . 34345 1 448 . 1 1 49 49 ARG HE H 1 7.136 0.000 . 1 . . . . A 49 ARG HE . 34345 1 449 . 1 1 49 49 ARG CA C 13 52.936 0.000 . 1 . . . . A 49 ARG CA . 34345 1 450 . 1 1 49 49 ARG CB C 13 28.887 0.000 . 1 . . . . A 49 ARG CB . 34345 1 451 . 1 1 49 49 ARG CD C 13 47.100 0.000 . 1 . . . . A 49 ARG CD . 34345 1 452 . 1 1 49 49 ARG N N 15 120.283 0.000 . 1 . . . . A 49 ARG N . 34345 1 453 . 1 1 50 50 AAR H H 1 8.343 0.000 . 1 . . . . A 50 AAR H . 34345 1 454 . 1 1 50 50 AAR N N 15 123.467 0.000 . 1 . . . . A 50 AAR N . 34345 1 455 . 1 1 50 50 AAR CA C 13 53.387 0.000 . 1 . . . . A 50 AAR CA . 34345 1 456 . 1 1 50 50 AAR CB C 13 28.071 0.000 . 1 . . . . A 50 AAR CB . 34345 1 457 . 1 1 50 50 AAR HA H 1 3.966 0.000 . 1 . . . . A 50 AAR HA . 34345 1 458 . 1 1 50 50 AAR HB2 H 1 1.556 0.000 . 1 . . . . A 50 AAR HB2 . 34345 1 459 . 1 1 50 50 AAR HB3 H 1 1.705 0.000 . 1 . . . . A 50 AAR HB3 . 34345 1 460 . 1 1 50 50 AAR HD2 H 1 3.169 0.000 . 1 . . . . A 50 AAR HD2 . 34345 1 461 . 1 1 50 50 AAR HD3 H 1 3.171 0.000 . 1 . . . . A 50 AAR HD3 . 34345 1 462 . 1 1 50 50 AAR HE H 1 7.195 0.000 . 1 . . . . A 50 AAR HE . 34345 1 463 . 1 1 50 50 AAR HG2 H 1 1.504 0.000 . 1 . . . . A 50 AAR HG2 . 34345 1 464 . 1 1 50 50 AAR HG3 H 1 1.504 0.000 . 1 . . . . A 50 AAR HG3 . 34345 1 stop_ save_