data_18789 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18789 _Entry.Title ; Solution structure of Kunitz-type neurotoxin LmKKT-1a from scorpion venom ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-15 _Entry.Accession_date 2012-10-15 _Entry.Last_release_date 2012-10-19 _Entry.Original_release_date 2012-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Fan Luo . . . . 18789 2 Ling Jiang . . . . 18789 3 Maili Liu . . . . 18789 4 Zongyun Chen . . . . 18789 5 Yingliang Wu . . . . 18789 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18789 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Kunitz-type neurotoxin' . 18789 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18789 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 157 18789 '15N chemical shifts' 58 18789 '1H chemical shifts' 334 18789 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 . . 2013-11-11 . original BMRB . 18789 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18789 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23573241 _Citation.Full_citation . _Citation.Title ; Genomic and structural characterization of Kunitz-type peptide LmKTT-1a highlights diversity and evolution of scorpion potassium channel toxins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plos One' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e60201 _Citation.Page_last e60201 _Citation.Year 2013 _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 Zongyun Chen . . . . 18789 1 2 Fan Luo . . . . 18789 1 3 Jing Feng . . . . 18789 1 4 Weishan Yang . . . . 18789 1 5 Danyun Zeng . . . . 18789 1 6 Ruiming Zhao . . . . 18789 1 7 Zhijian Cao . . . . 18789 1 8 Maili Liu . . . . 18789 1 9 Wenxin Li . . . . 18789 1 10 Ling Jiang . . . . 18789 1 11 Yingliang Wu . . . . 18789 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18789 _Assembly.ID 1 _Assembly.Name 'Kunitz-type neurotoxin LmKKT-1a' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 LmKKT-1a 1 $LmKKT-1a A . yes native no no . . . 18789 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 LmKKT-1a 1 CYS 4 4 SG . 1 LmKKT-1a 1 CYS 54 54 SG . LmKKT-1a 24 CYS SG . LmKKT-1a 74 CYS SG 18789 1 2 disulfide single . 1 LmKKT-1a 1 CYS 29 29 SG . 1 LmKKT-1a 1 CYS 50 50 SG . LmKKT-1a 49 CYS SG . LmKKT-1a 70 CYS SG 18789 1 3 disulfide single . 1 LmKKT-1a 1 CYS 51 51 SG . 1 LmKKT-1a 1 CYS 59 59 SG . LmKKT-1a 71 CYS SG . LmKKT-1a 79 CYS SG 18789 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LmKKT-1a _Entity.Sf_category entity _Entity.Sf_framecode LmKKT-1a _Entity.Entry_ID 18789 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LmKKT-1a _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 ; KKKCQLPSDVGKGKASFTRY YYNEESGKCETFIYGGVGGN SNNFLTKEDCCRECAQGSC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The recombinant protein contain 79 residues ,but residues 1-20 represent a tag, so we renumber the last 59 residues from 1.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6510.300 _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 21 LYS . 18789 1 2 22 LYS . 18789 1 3 23 LYS . 18789 1 4 24 CYS . 18789 1 5 25 GLN . 18789 1 6 26 LEU . 18789 1 7 27 PRO . 18789 1 8 28 SER . 18789 1 9 29 ASP . 18789 1 10 30 VAL . 18789 1 11 31 GLY . 18789 1 12 32 LYS . 18789 1 13 33 GLY . 18789 1 14 34 LYS . 18789 1 15 35 ALA . 18789 1 16 36 SER . 18789 1 17 37 PHE . 18789 1 18 38 THR . 18789 1 19 39 ARG . 18789 1 20 40 TYR . 18789 1 21 41 TYR . 18789 1 22 42 TYR . 18789 1 23 43 ASN . 18789 1 24 44 GLU . 18789 1 25 45 GLU . 18789 1 26 46 SER . 18789 1 27 47 GLY . 18789 1 28 48 LYS . 18789 1 29 49 CYS . 18789 1 30 50 GLU . 18789 1 31 51 THR . 18789 1 32 52 PHE . 18789 1 33 53 ILE . 18789 1 34 54 TYR . 18789 1 35 55 GLY . 18789 1 36 56 GLY . 18789 1 37 57 VAL . 18789 1 38 58 GLY . 18789 1 39 59 GLY . 18789 1 40 60 ASN . 18789 1 41 61 SER . 18789 1 42 62 ASN . 18789 1 43 63 ASN . 18789 1 44 64 PHE . 18789 1 45 65 LEU . 18789 1 46 66 THR . 18789 1 47 67 LYS . 18789 1 48 68 GLU . 18789 1 49 69 ASP . 18789 1 50 70 CYS . 18789 1 51 71 CYS . 18789 1 52 72 ARG . 18789 1 53 73 GLU . 18789 1 54 74 CYS . 18789 1 55 75 ALA . 18789 1 56 76 GLN . 18789 1 57 77 GLY . 18789 1 58 78 SER . 18789 1 59 79 CYS . 18789 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 . LYS 1 1 18789 1 . LYS 2 2 18789 1 . LYS 3 3 18789 1 . CYS 4 4 18789 1 . GLN 5 5 18789 1 . LEU 6 6 18789 1 . PRO 7 7 18789 1 . SER 8 8 18789 1 . ASP 9 9 18789 1 . VAL 10 10 18789 1 . GLY 11 11 18789 1 . LYS 12 12 18789 1 . GLY 13 13 18789 1 . LYS 14 14 18789 1 . ALA 15 15 18789 1 . SER 16 16 18789 1 . PHE 17 17 18789 1 . THR 18 18 18789 1 . ARG 19 19 18789 1 . TYR 20 20 18789 1 . TYR 21 21 18789 1 . TYR 22 22 18789 1 . ASN 23 23 18789 1 . GLU 24 24 18789 1 . GLU 25 25 18789 1 . SER 26 26 18789 1 . GLY 27 27 18789 1 . LYS 28 28 18789 1 . CYS 29 29 18789 1 . GLU 30 30 18789 1 . THR 31 31 18789 1 . PHE 32 32 18789 1 . ILE 33 33 18789 1 . TYR 34 34 18789 1 . GLY 35 35 18789 1 . GLY 36 36 18789 1 . VAL 37 37 18789 1 . GLY 38 38 18789 1 . GLY 39 39 18789 1 . ASN 40 40 18789 1 . SER 41 41 18789 1 . ASN 42 42 18789 1 . ASN 43 43 18789 1 . PHE 44 44 18789 1 . LEU 45 45 18789 1 . THR 46 46 18789 1 . LYS 47 47 18789 1 . GLU 48 48 18789 1 . ASP 49 49 18789 1 . CYS 50 50 18789 1 . CYS 51 51 18789 1 . ARG 52 52 18789 1 . GLU 53 53 18789 1 . CYS 54 54 18789 1 . ALA 55 55 18789 1 . GLN 56 56 18789 1 . GLY 57 57 18789 1 . SER 58 58 18789 1 . CYS 59 59 18789 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 18789 _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 $LmKKT-1a . 172552 organism . 'Lychas mucronatus' 'Chinese striped bark scorpion; Vietnamese brown scorpion' . . Eukaryota Metazoa Lychas mucronatus . . . . . . . . . . . . . 18789 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 18789 _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 $LmKKT-1a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 18789 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18789 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18789 1 2 LmKKT-1a '[U-100% 13C; U-100% 15N]' . . 1 $LmKKT-1a . . 1 . . mM . . . . 18789 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18789 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18789 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 18789 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 18789 1 pH 6.0 . pH 18789 1 pressure 1 . atm 18789 1 temperature 298 . K 18789 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18789 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18789 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18789 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18789 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18789 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18789 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18789 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18789 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18789 3 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 18789 _Software.ID 4 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 18789 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18789 4 stop_ save_ save_CSI _Software.Sf_category software _Software.Sf_framecode CSI _Software.Entry_ID 18789 _Software.ID 5 _Software.Name CSI _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'David Wishart, Brian Sykes, Leigh Willard, Tim Jellard' . . 18789 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 18789 5 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18789 _Software.ID 6 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18789 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18789 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18789 _Software.ID 7 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18789 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18789 7 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18789 _Software.ID 8 _Software.Name AMBER _Software.Version . _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' . . 18789 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18789 8 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18789 _Software.ID 9 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18789 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18789 9 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 18789 _Software.ID 10 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 18789 10 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18789 10 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18789 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18789 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 800 . . . 18789 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 18789 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 6 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18789 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18789 _Chem_shift_reference.ID 1 _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 external indirect 0.251449530 . . . . . 18789 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 18789 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 18789 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18789 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 8 '3D HNCACB' . . . 18789 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.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 LYS HA H 1 4.220 0.009 . 1 . . . A 21 LYS HA . 18789 1 2 . 1 1 1 1 LYS HB2 H 1 1.790 0.009 . 1 . . . A 21 LYS HB2 . 18789 1 3 . 1 1 1 1 LYS HB3 H 1 1.724 0.009 . 1 . . . A 21 LYS HB3 . 18789 1 4 . 1 1 1 1 LYS HG2 H 1 1.509 0.009 . 1 . . . A 21 LYS HG2 . 18789 1 5 . 1 1 1 1 LYS HG3 H 1 1.377 0.009 . 1 . . . A 21 LYS HG3 . 18789 1 6 . 1 1 1 1 LYS HD2 H 1 1.655 0.009 . 2 . . . A 21 LYS HD2 . 18789 1 7 . 1 1 1 1 LYS HD3 H 1 1.655 0.009 . 2 . . . A 21 LYS HD3 . 18789 1 8 . 1 1 1 1 LYS HE2 H 1 2.951 0.009 . 2 . . . A 21 LYS HE2 . 18789 1 9 . 1 1 1 1 LYS HE3 H 1 2.951 0.009 . 2 . . . A 21 LYS HE3 . 18789 1 10 . 1 1 1 1 LYS H H 1 8.755 0.009 . 1 . . . A 21 LYS H1 . 18789 1 11 . 1 1 1 1 LYS CA C 13 53.549 0.403 . 1 . . . A 21 LYS CA . 18789 1 12 . 1 1 1 1 LYS CB C 13 30.701 0.403 . 1 . . . A 21 LYS CB . 18789 1 13 . 1 1 1 1 LYS CG C 13 22.612 0.403 . 1 . . . A 21 LYS CG . 18789 1 14 . 1 1 1 1 LYS CD C 13 26.723 0.403 . 1 . . . A 21 LYS CD . 18789 1 15 . 1 1 1 1 LYS CE C 13 39.414 0.403 . 1 . . . A 21 LYS CE . 18789 1 16 . 1 1 1 1 LYS N N 15 124.048 0.266 . 1 . . . A 21 LYS N . 18789 1 17 . 1 1 2 2 LYS H H 1 8.427 0.009 . 1 . . . A 22 LYS H . 18789 1 18 . 1 1 2 2 LYS HA H 1 3.940 0.009 . 1 . . . A 22 LYS HA . 18789 1 19 . 1 1 2 2 LYS HB2 H 1 1.750 0.009 . 1 . . . A 22 LYS HB2 . 18789 1 20 . 1 1 2 2 LYS HB3 H 1 1.708 0.009 . 1 . . . A 22 LYS HB3 . 18789 1 21 . 1 1 2 2 LYS HG2 H 1 1.439 0.009 . 1 . . . A 22 LYS HG2 . 18789 1 22 . 1 1 2 2 LYS HG3 H 1 1.383 0.009 . 1 . . . A 22 LYS HG3 . 18789 1 23 . 1 1 2 2 LYS HD2 H 1 1.600 0.009 . 2 . . . A 22 LYS HD2 . 18789 1 24 . 1 1 2 2 LYS HD3 H 1 1.600 0.009 . 2 . . . A 22 LYS HD3 . 18789 1 25 . 1 1 2 2 LYS HE2 H 1 2.840 0.009 . 2 . . . A 22 LYS HE2 . 18789 1 26 . 1 1 2 2 LYS HE3 H 1 2.840 0.009 . 2 . . . A 22 LYS HE3 . 18789 1 27 . 1 1 2 2 LYS CA C 13 55.888 0.403 . 1 . . . A 22 LYS CA . 18789 1 28 . 1 1 2 2 LYS CB C 13 29.130 0.403 . 1 . . . A 22 LYS CB . 18789 1 29 . 1 1 2 2 LYS CG C 13 22.168 0.403 . 1 . . . A 22 LYS CG . 18789 1 30 . 1 1 2 2 LYS CD C 13 25.849 0.403 . 1 . . . A 22 LYS CD . 18789 1 31 . 1 1 2 2 LYS CE C 13 39.225 0.403 . 1 . . . A 22 LYS CE . 18789 1 32 . 1 1 2 2 LYS N N 15 124.137 0.266 . 1 . . . A 22 LYS N . 18789 1 33 . 1 1 3 3 LYS H H 1 8.330 0.009 . 1 . . . A 23 LYS H . 18789 1 34 . 1 1 3 3 LYS HA H 1 3.901 0.009 . 1 . . . A 23 LYS HA . 18789 1 35 . 1 1 3 3 LYS HB2 H 1 1.762 0.009 . 1 . . . A 23 LYS HB2 . 18789 1 36 . 1 1 3 3 LYS HB3 H 1 1.708 0.009 . 1 . . . A 23 LYS HB3 . 18789 1 37 . 1 1 3 3 LYS HG2 H 1 1.433 0.009 . 1 . . . A 23 LYS HG2 . 18789 1 38 . 1 1 3 3 LYS HG3 H 1 1.375 0.009 . 1 . . . A 23 LYS HG3 . 18789 1 39 . 1 1 3 3 LYS HD2 H 1 1.600 0.009 . 2 . . . A 23 LYS HD2 . 18789 1 40 . 1 1 3 3 LYS HD3 H 1 1.600 0.009 . 2 . . . A 23 LYS HD3 . 18789 1 41 . 1 1 3 3 LYS HE2 H 1 2.907 0.009 . 1 . . . A 23 LYS HE2 . 18789 1 42 . 1 1 3 3 LYS HE3 H 1 2.850 0.009 . 1 . . . A 23 LYS HE3 . 18789 1 43 . 1 1 3 3 LYS CA C 13 55.805 0.403 . 1 . . . A 23 LYS CA . 18789 1 44 . 1 1 3 3 LYS CB C 13 29.212 0.403 . 1 . . . A 23 LYS CB . 18789 1 45 . 1 1 3 3 LYS CG C 13 22.243 0.403 . 1 . . . A 23 LYS CG . 18789 1 46 . 1 1 3 3 LYS CD C 13 25.801 0.403 . 1 . . . A 23 LYS CD . 18789 1 47 . 1 1 3 3 LYS CE C 13 39.483 0.403 . 1 . . . A 23 LYS CE . 18789 1 48 . 1 1 3 3 LYS N N 15 117.027 0.266 . 1 . . . A 23 LYS N . 18789 1 49 . 1 1 4 4 CYS H H 1 7.202 0.009 . 1 . . . A 24 CYS H . 18789 1 50 . 1 1 4 4 CYS HA H 1 4.373 0.009 . 1 . . . A 24 CYS HA . 18789 1 51 . 1 1 4 4 CYS HB2 H 1 2.897 0.009 . 1 . . . A 24 CYS HB2 . 18789 1 52 . 1 1 4 4 CYS HB3 H 1 2.640 0.009 . 1 . . . A 24 CYS HB3 . 18789 1 53 . 1 1 4 4 CYS CA C 13 53.140 0.403 . 1 . . . A 24 CYS CA . 18789 1 54 . 1 1 4 4 CYS CB C 13 37.298 0.403 . 1 . . . A 24 CYS CB . 18789 1 55 . 1 1 4 4 CYS N N 15 113.784 0.266 . 1 . . . A 24 CYS N . 18789 1 56 . 1 1 5 5 GLN H H 1 7.530 0.009 . 1 . . . A 25 GLN H . 18789 1 57 . 1 1 5 5 GLN HA H 1 4.425 0.009 . 1 . . . A 25 GLN HA . 18789 1 58 . 1 1 5 5 GLN HB2 H 1 2.189 0.009 . 1 . . . A 25 GLN HB2 . 18789 1 59 . 1 1 5 5 GLN HB3 H 1 1.965 0.009 . 1 . . . A 25 GLN HB3 . 18789 1 60 . 1 1 5 5 GLN HG2 H 1 2.263 0.009 . 1 . . . A 25 GLN HG2 . 18789 1 61 . 1 1 5 5 GLN HG3 H 1 2.170 0.009 . 1 . . . A 25 GLN HG3 . 18789 1 62 . 1 1 5 5 GLN CA C 13 52.378 0.403 . 1 . . . A 25 GLN CA . 18789 1 63 . 1 1 5 5 GLN CB C 13 27.346 0.403 . 1 . . . A 25 GLN CB . 18789 1 64 . 1 1 5 5 GLN CG C 13 31.905 0.403 . 1 . . . A 25 GLN CG . 18789 1 65 . 1 1 5 5 GLN N N 15 113.006 0.266 . 1 . . . A 25 GLN N . 18789 1 66 . 1 1 6 6 LEU H H 1 7.077 0.009 . 1 . . . A 26 LEU H . 18789 1 67 . 1 1 6 6 LEU HA H 1 4.418 0.009 . 1 . . . A 26 LEU HA . 18789 1 68 . 1 1 6 6 LEU HB2 H 1 1.696 0.009 . 1 . . . A 26 LEU HB2 . 18789 1 69 . 1 1 6 6 LEU HB3 H 1 1.457 0.009 . 1 . . . A 26 LEU HB3 . 18789 1 70 . 1 1 6 6 LEU HG H 1 0.857 0.009 . 1 . . . A 26 LEU HG . 18789 1 71 . 1 1 6 6 LEU HD11 H 1 0.812 0.009 . 1 . . . A 26 LEU HD11 . 18789 1 72 . 1 1 6 6 LEU HD12 H 1 0.812 0.009 . 1 . . . A 26 LEU HD12 . 18789 1 73 . 1 1 6 6 LEU HD13 H 1 0.812 0.009 . 1 . . . A 26 LEU HD13 . 18789 1 74 . 1 1 6 6 LEU HD21 H 1 0.812 0.009 . 1 . . . A 26 LEU HD21 . 18789 1 75 . 1 1 6 6 LEU HD22 H 1 0.812 0.009 . 1 . . . A 26 LEU HD22 . 18789 1 76 . 1 1 6 6 LEU HD23 H 1 0.812 0.009 . 1 . . . A 26 LEU HD23 . 18789 1 77 . 1 1 6 6 LEU CA C 13 50.351 0.403 . 1 . . . A 26 LEU CA . 18789 1 78 . 1 1 6 6 LEU CB C 13 38.607 0.403 . 1 . . . A 26 LEU CB . 18789 1 79 . 1 1 6 6 LEU CG C 13 23.574 0.403 . 1 . . . A 26 LEU CG . 18789 1 80 . 1 1 6 6 LEU CD1 C 13 19.558 0.403 . 1 . . . A 26 LEU CD1 . 18789 1 81 . 1 1 6 6 LEU CD2 C 13 19.546 0.403 . 1 . . . A 26 LEU CD2 . 18789 1 82 . 1 1 6 6 LEU N N 15 120.822 0.266 . 1 . . . A 26 LEU N . 18789 1 83 . 1 1 8 8 SER H H 1 7.568 0.009 . 1 . . . A 28 SER H . 18789 1 84 . 1 1 8 8 SER HA H 1 3.432 0.009 . 1 . . . A 28 SER HA . 18789 1 85 . 1 1 8 8 SER CA C 13 55.055 0.403 . 1 . . . A 28 SER CA . 18789 1 86 . 1 1 8 8 SER N N 15 113.519 0.266 . 1 . . . A 28 SER N . 18789 1 87 . 1 1 9 9 ASP H H 1 7.094 0.009 . 1 . . . A 29 ASP H . 18789 1 88 . 1 1 9 9 ASP HA H 1 4.768 0.009 . 1 . . . A 29 ASP HA . 18789 1 89 . 1 1 9 9 ASP HB2 H 1 2.450 0.009 . 1 . . . A 29 ASP HB2 . 18789 1 90 . 1 1 9 9 ASP HB3 H 1 2.151 0.009 . 1 . . . A 29 ASP HB3 . 18789 1 91 . 1 1 9 9 ASP CA C 13 49.670 0.403 . 1 . . . A 29 ASP CA . 18789 1 92 . 1 1 9 9 ASP CB C 13 40.770 0.403 . 1 . . . A 29 ASP CB . 18789 1 93 . 1 1 9 9 ASP N N 15 120.321 0.266 . 1 . . . A 29 ASP N . 18789 1 94 . 1 1 10 10 VAL H H 1 8.334 0.009 . 1 . . . A 30 VAL H . 18789 1 95 . 1 1 10 10 VAL HA H 1 4.396 0.009 . 1 . . . A 30 VAL HA . 18789 1 96 . 1 1 10 10 VAL HB H 1 2.438 0.009 . 1 . . . A 30 VAL HB . 18789 1 97 . 1 1 10 10 VAL HG11 H 1 1.135 0.009 . 1 . . . A 30 VAL HG11 . 18789 1 98 . 1 1 10 10 VAL HG12 H 1 1.135 0.009 . 1 . . . A 30 VAL HG12 . 18789 1 99 . 1 1 10 10 VAL HG13 H 1 1.135 0.009 . 1 . . . A 30 VAL HG13 . 18789 1 100 . 1 1 10 10 VAL HG21 H 1 1.024 0.009 . 1 . . . A 30 VAL HG21 . 18789 1 101 . 1 1 10 10 VAL HG22 H 1 1.024 0.009 . 1 . . . A 30 VAL HG22 . 18789 1 102 . 1 1 10 10 VAL HG23 H 1 1.024 0.009 . 1 . . . A 30 VAL HG23 . 18789 1 103 . 1 1 10 10 VAL CA C 13 61.053 0.403 . 1 . . . A 30 VAL CA . 18789 1 104 . 1 1 10 10 VAL CB C 13 29.280 0.403 . 1 . . . A 30 VAL CB . 18789 1 105 . 1 1 10 10 VAL CG1 C 13 17.670 0.403 . 1 . . . A 30 VAL CG1 . 18789 1 106 . 1 1 10 10 VAL CG2 C 13 16.445 0.403 . 1 . . . A 30 VAL CG2 . 18789 1 107 . 1 1 10 10 VAL N N 15 123.324 0.266 . 1 . . . A 30 VAL N . 18789 1 108 . 1 1 11 11 GLY H H 1 8.630 0.009 . 1 . . . A 31 GLY H . 18789 1 109 . 1 1 11 11 GLY HA2 H 1 3.997 0.009 . 1 . . . A 31 GLY HA2 . 18789 1 110 . 1 1 11 11 GLY HA3 H 1 3.732 0.009 . 1 . . . A 31 GLY HA3 . 18789 1 111 . 1 1 11 11 GLY CA C 13 42.595 0.403 . 1 . . . A 31 GLY CA . 18789 1 112 . 1 1 11 11 GLY N N 15 107.906 0.266 . 1 . . . A 31 GLY N . 18789 1 113 . 1 1 12 12 LYS H H 1 8.681 0.009 . 1 . . . A 32 LYS H . 18789 1 114 . 1 1 12 12 LYS HA H 1 4.486 0.009 . 1 . . . A 32 LYS HA . 18789 1 115 . 1 1 12 12 LYS HB2 H 1 1.734 0.009 . 1 . . . A 32 LYS HB2 . 18789 1 116 . 1 1 12 12 LYS HB3 H 1 1.360 0.009 . 1 . . . A 32 LYS HB3 . 18789 1 117 . 1 1 12 12 LYS HG2 H 1 1.257 0.009 . 2 . . . A 32 LYS HG2 . 18789 1 118 . 1 1 12 12 LYS HG3 H 1 1.257 0.009 . 2 . . . A 32 LYS HG3 . 18789 1 119 . 1 1 12 12 LYS HD2 H 1 1.552 0.009 . 1 . . . A 32 LYS HD2 . 18789 1 120 . 1 1 12 12 LYS HD3 H 1 1.487 0.009 . 1 . . . A 32 LYS HD3 . 18789 1 121 . 1 1 12 12 LYS CA C 13 51.744 0.403 . 1 . . . A 32 LYS CA . 18789 1 122 . 1 1 12 12 LYS CB C 13 31.728 0.403 . 1 . . . A 32 LYS CB . 18789 1 123 . 1 1 12 12 LYS CG C 13 22.009 0.403 . 1 . . . A 32 LYS CG . 18789 1 124 . 1 1 12 12 LYS CD C 13 26.101 0.403 . 1 . . . A 32 LYS CD . 18789 1 125 . 1 1 12 12 LYS CE C 13 39.386 0.403 . 1 . . . A 32 LYS CE . 18789 1 126 . 1 1 12 12 LYS N N 15 121.083 0.266 . 1 . . . A 32 LYS N . 18789 1 127 . 1 1 13 13 GLY H H 1 8.197 0.009 . 1 . . . A 33 GLY H . 18789 1 128 . 1 1 13 13 GLY HA2 H 1 4.156 0.009 . 1 . . . A 33 GLY HA2 . 18789 1 129 . 1 1 13 13 GLY HA3 H 1 3.554 0.009 . 1 . . . A 33 GLY HA3 . 18789 1 130 . 1 1 13 13 GLY CA C 13 40.993 0.403 . 1 . . . A 33 GLY CA . 18789 1 131 . 1 1 13 13 GLY N N 15 106.479 0.266 . 1 . . . A 33 GLY N . 18789 1 132 . 1 1 14 14 LYS H H 1 8.133 0.009 . 1 . . . A 34 LYS H . 18789 1 133 . 1 1 14 14 LYS HA H 1 4.435 0.009 . 1 . . . A 34 LYS HA . 18789 1 134 . 1 1 14 14 LYS HB2 H 1 1.868 0.009 . 1 . . . A 34 LYS HB2 . 18789 1 135 . 1 1 14 14 LYS HB3 H 1 1.457 0.009 . 1 . . . A 34 LYS HB3 . 18789 1 136 . 1 1 14 14 LYS HG2 H 1 1.256 0.009 . 1 . . . A 34 LYS HG2 . 18789 1 137 . 1 1 14 14 LYS HG3 H 1 1.205 0.009 . 1 . . . A 34 LYS HG3 . 18789 1 138 . 1 1 14 14 LYS HD2 H 1 1.510 0.009 . 1 . . . A 34 LYS HD2 . 18789 1 139 . 1 1 14 14 LYS HD3 H 1 1.436 0.009 . 1 . . . A 34 LYS HD3 . 18789 1 140 . 1 1 14 14 LYS HE2 H 1 2.837 0.009 . 2 . . . A 34 LYS HE2 . 18789 1 141 . 1 1 14 14 LYS HE3 H 1 2.837 0.009 . 2 . . . A 34 LYS HE3 . 18789 1 142 . 1 1 14 14 LYS CA C 13 52.244 0.403 . 1 . . . A 34 LYS CA . 18789 1 143 . 1 1 14 14 LYS CB C 13 29.671 0.403 . 1 . . . A 34 LYS CB . 18789 1 144 . 1 1 14 14 LYS CG C 13 21.659 0.403 . 1 . . . A 34 LYS CG . 18789 1 145 . 1 1 14 14 LYS CD C 13 25.949 0.403 . 1 . . . A 34 LYS CD . 18789 1 146 . 1 1 14 14 LYS CE C 13 39.319 0.403 . 1 . . . A 34 LYS CE . 18789 1 147 . 1 1 14 14 LYS N N 15 115.872 0.266 . 1 . . . A 34 LYS N . 18789 1 148 . 1 1 15 15 ALA H H 1 7.783 0.009 . 1 . . . A 35 ALA H . 18789 1 149 . 1 1 15 15 ALA HA H 1 3.835 0.009 . 1 . . . A 35 ALA HA . 18789 1 150 . 1 1 15 15 ALA CA C 13 49.386 0.403 . 1 . . . A 35 ALA CA . 18789 1 151 . 1 1 15 15 ALA CB C 13 16.399 0.403 . 1 . . . A 35 ALA CB . 18789 1 152 . 1 1 15 15 ALA N N 15 123.180 0.266 . 1 . . . A 35 ALA N . 18789 1 153 . 1 1 16 16 SER H H 1 7.715 0.009 . 1 . . . A 36 SER H . 18789 1 154 . 1 1 16 16 SER HA H 1 3.957 0.009 . 1 . . . A 36 SER HA . 18789 1 155 . 1 1 16 16 SER HB2 H 1 3.580 0.009 . 1 . . . A 36 SER HB2 . 18789 1 156 . 1 1 16 16 SER HB3 H 1 3.428 0.009 . 1 . . . A 36 SER HB3 . 18789 1 157 . 1 1 16 16 SER CA C 13 53.537 0.403 . 1 . . . A 36 SER CA . 18789 1 158 . 1 1 16 16 SER CB C 13 59.837 0.403 . 1 . . . A 36 SER CB . 18789 1 159 . 1 1 16 16 SER N N 15 112.188 0.266 . 1 . . . A 36 SER N . 18789 1 160 . 1 1 17 17 PHE H H 1 8.173 0.009 . 1 . . . A 37 PHE H . 18789 1 161 . 1 1 17 17 PHE HA H 1 4.791 0.009 . 1 . . . A 37 PHE HA . 18789 1 162 . 1 1 17 17 PHE HB2 H 1 3.171 0.009 . 1 . . . A 37 PHE HB2 . 18789 1 163 . 1 1 17 17 PHE HB3 H 1 2.900 0.009 . 1 . . . A 37 PHE HB3 . 18789 1 164 . 1 1 17 17 PHE CA C 13 52.740 0.403 . 1 . . . A 37 PHE CA . 18789 1 165 . 1 1 17 17 PHE CB C 13 36.843 0.403 . 1 . . . A 37 PHE CB . 18789 1 166 . 1 1 17 17 PHE N N 15 121.398 0.266 . 1 . . . A 37 PHE N . 18789 1 167 . 1 1 18 18 THR H H 1 9.024 0.009 . 1 . . . A 38 THR H . 18789 1 168 . 1 1 18 18 THR HA H 1 4.304 0.009 . 1 . . . A 38 THR HA . 18789 1 169 . 1 1 18 18 THR HB H 1 3.967 0.009 . 1 . . . A 38 THR HB . 18789 1 170 . 1 1 18 18 THR HG21 H 1 0.894 0.009 . 1 . . . A 38 THR HG21 . 18789 1 171 . 1 1 18 18 THR HG22 H 1 0.894 0.009 . 1 . . . A 38 THR HG22 . 18789 1 172 . 1 1 18 18 THR HG23 H 1 0.894 0.009 . 1 . . . A 38 THR HG23 . 18789 1 173 . 1 1 18 18 THR CA C 13 61.451 0.403 . 1 . . . A 38 THR CA . 18789 1 174 . 1 1 18 18 THR CG2 C 13 18.493 0.403 . 1 . . . A 38 THR CG2 . 18789 1 175 . 1 1 18 18 THR N N 15 120.956 0.266 . 1 . . . A 38 THR N . 18789 1 176 . 1 1 19 19 ARG H H 1 8.537 0.009 . 1 . . . A 39 ARG H . 18789 1 177 . 1 1 19 19 ARG HA H 1 4.558 0.009 . 1 . . . A 39 ARG HA . 18789 1 178 . 1 1 19 19 ARG HB2 H 1 1.524 0.009 . 1 . . . A 39 ARG HB2 . 18789 1 179 . 1 1 19 19 ARG HG2 H 1 1.131 0.009 . 1 . . . A 39 ARG HG2 . 18789 1 180 . 1 1 19 19 ARG HG3 H 1 0.978 0.009 . 1 . . . A 39 ARG HG3 . 18789 1 181 . 1 1 19 19 ARG HD2 H 1 3.334 0.009 . 1 . . . A 39 ARG HD2 . 18789 1 182 . 1 1 19 19 ARG HD3 H 1 2.803 0.009 . 1 . . . A 39 ARG HD3 . 18789 1 183 . 1 1 19 19 ARG CB C 13 31.460 0.403 . 1 . . . A 39 ARG CB . 18789 1 184 . 1 1 19 19 ARG CG C 13 25.707 0.403 . 1 . . . A 39 ARG CG . 18789 1 185 . 1 1 19 19 ARG N N 15 130.390 0.266 . 1 . . . A 39 ARG N . 18789 1 186 . 1 1 20 20 TYR H H 1 8.835 0.009 . 1 . . . A 40 TYR H . 18789 1 187 . 1 1 20 20 TYR HA H 1 5.570 0.009 . 1 . . . A 40 TYR HA . 18789 1 188 . 1 1 20 20 TYR HB2 H 1 2.559 0.009 . 1 . . . A 40 TYR HB2 . 18789 1 189 . 1 1 20 20 TYR HB3 H 1 2.559 0.009 . 1 . . . A 40 TYR HB3 . 18789 1 190 . 1 1 20 20 TYR HD1 H 1 6.557 0.009 . 3 . . . A 40 TYR HD1 . 18789 1 191 . 1 1 20 20 TYR HD2 H 1 6.557 0.009 . 3 . . . A 40 TYR HD2 . 18789 1 192 . 1 1 20 20 TYR HE1 H 1 7.007 0.009 . 1 . . . A 40 TYR HE1 . 18789 1 193 . 1 1 20 20 TYR HE2 H 1 7.007 0.009 . 1 . . . A 40 TYR HE2 . 18789 1 194 . 1 1 20 20 TYR CA C 13 54.190 0.403 . 1 . . . A 40 TYR CA . 18789 1 195 . 1 1 20 20 TYR CB C 13 39.023 0.403 . 1 . . . A 40 TYR CB . 18789 1 196 . 1 1 20 20 TYR CD1 C 13 130.547 0.403 . 1 . . . A 40 TYR CD1 . 18789 1 197 . 1 1 20 20 TYR N N 15 115.573 0.266 . 1 . . . A 40 TYR N . 18789 1 198 . 1 1 21 21 TYR H H 1 9.739 0.009 . 1 . . . A 41 TYR H . 18789 1 199 . 1 1 21 21 TYR HA H 1 5.035 0.009 . 1 . . . A 41 TYR HA . 18789 1 200 . 1 1 21 21 TYR HB2 H 1 2.739 0.009 . 1 . . . A 41 TYR HB2 . 18789 1 201 . 1 1 21 21 TYR HB3 H 1 2.612 0.009 . 1 . . . A 41 TYR HB3 . 18789 1 202 . 1 1 21 21 TYR HD1 H 1 6.884 0.009 . 3 . . . A 41 TYR HD1 . 18789 1 203 . 1 1 21 21 TYR HD2 H 1 6.884 0.009 . 3 . . . A 41 TYR HD2 . 18789 1 204 . 1 1 21 21 TYR CA C 13 51.929 0.403 . 1 . . . A 41 TYR CA . 18789 1 205 . 1 1 21 21 TYR CB C 13 38.745 0.403 . 1 . . . A 41 TYR CB . 18789 1 206 . 1 1 21 21 TYR N N 15 121.351 0.266 . 1 . . . A 41 TYR N . 18789 1 207 . 1 1 22 22 TYR H H 1 10.197 0.009 . 1 . . . A 42 TYR H . 18789 1 208 . 1 1 22 22 TYR HA H 1 4.213 0.009 . 1 . . . A 42 TYR HA . 18789 1 209 . 1 1 22 22 TYR HB2 H 1 3.168 0.009 . 1 . . . A 42 TYR HB2 . 18789 1 210 . 1 1 22 22 TYR HB3 H 1 2.629 0.009 . 1 . . . A 42 TYR HB3 . 18789 1 211 . 1 1 22 22 TYR CA C 13 55.942 0.403 . 1 . . . A 42 TYR CA . 18789 1 212 . 1 1 22 22 TYR CB C 13 36.688 0.403 . 1 . . . A 42 TYR CB . 18789 1 213 . 1 1 22 22 TYR N N 15 124.575 0.266 . 1 . . . A 42 TYR N . 18789 1 214 . 1 1 23 23 ASN H H 1 7.641 0.009 . 1 . . . A 43 ASN H . 18789 1 215 . 1 1 23 23 ASN HA H 1 4.400 0.009 . 1 . . . A 43 ASN HA . 18789 1 216 . 1 1 23 23 ASN HB2 H 1 3.109 0.009 . 1 . . . A 43 ASN HB2 . 18789 1 217 . 1 1 23 23 ASN HB3 H 1 1.791 0.009 . 1 . . . A 43 ASN HB3 . 18789 1 218 . 1 1 23 23 ASN CA C 13 47.920 0.403 . 1 . . . A 43 ASN CA . 18789 1 219 . 1 1 23 23 ASN CB C 13 35.394 0.403 . 1 . . . A 43 ASN CB . 18789 1 220 . 1 1 23 23 ASN N N 15 126.065 0.266 . 1 . . . A 43 ASN N . 18789 1 221 . 1 1 24 24 GLU H H 1 8.585 0.009 . 1 . . . A 44 GLU H . 18789 1 222 . 1 1 24 24 GLU HA H 1 3.683 0.009 . 1 . . . A 44 GLU HA . 18789 1 223 . 1 1 24 24 GLU HB2 H 1 2.149 0.009 . 1 . . . A 44 GLU HB2 . 18789 1 224 . 1 1 24 24 GLU HB3 H 1 1.986 0.009 . 1 . . . A 44 GLU HB3 . 18789 1 225 . 1 1 24 24 GLU HG2 H 1 2.340 0.009 . 1 . . . A 44 GLU HG2 . 18789 1 226 . 1 1 24 24 GLU HG3 H 1 2.304 0.009 . 1 . . . A 44 GLU HG3 . 18789 1 227 . 1 1 24 24 GLU CA C 13 55.858 0.403 . 1 . . . A 44 GLU CA . 18789 1 228 . 1 1 24 24 GLU CB C 13 26.774 0.403 . 1 . . . A 44 GLU CB . 18789 1 229 . 1 1 24 24 GLU CG C 13 33.038 0.403 . 1 . . . A 44 GLU CG . 18789 1 230 . 1 1 24 24 GLU N N 15 124.387 0.266 . 1 . . . A 44 GLU N . 18789 1 231 . 1 1 25 25 GLU H H 1 7.850 0.009 . 1 . . . A 45 GLU H . 18789 1 232 . 1 1 25 25 GLU HA H 1 3.924 0.009 . 1 . . . A 45 GLU HA . 18789 1 233 . 1 1 25 25 GLU HB2 H 1 1.980 0.009 . 2 . . . A 45 GLU HB2 . 18789 1 234 . 1 1 25 25 GLU HB3 H 1 1.980 0.009 . 2 . . . A 45 GLU HB3 . 18789 1 235 . 1 1 25 25 GLU CA C 13 56.178 0.403 . 1 . . . A 45 GLU CA . 18789 1 236 . 1 1 25 25 GLU CB C 13 26.521 0.403 . 1 . . . A 45 GLU CB . 18789 1 237 . 1 1 25 25 GLU CG C 13 33.520 0.403 . 1 . . . A 45 GLU CG . 18789 1 238 . 1 1 25 25 GLU N N 15 117.250 0.266 . 1 . . . A 45 GLU N . 18789 1 239 . 1 1 26 26 SER H H 1 7.144 0.009 . 1 . . . A 46 SER H . 18789 1 240 . 1 1 26 26 SER HA H 1 4.326 0.009 . 1 . . . A 46 SER HA . 18789 1 241 . 1 1 26 26 SER HB2 H 1 3.763 0.009 . 1 . . . A 46 SER HB2 . 18789 1 242 . 1 1 26 26 SER HB3 H 1 3.569 0.009 . 1 . . . A 46 SER HB3 . 18789 1 243 . 1 1 26 26 SER CA C 13 54.627 0.403 . 1 . . . A 46 SER CA . 18789 1 244 . 1 1 26 26 SER CB C 13 62.220 0.403 . 1 . . . A 46 SER CB . 18789 1 245 . 1 1 26 26 SER N N 15 111.371 0.266 . 1 . . . A 46 SER N . 18789 1 246 . 1 1 27 27 GLY H H 1 8.324 0.009 . 1 . . . A 47 GLY H . 18789 1 247 . 1 1 27 27 GLY HA2 H 1 3.814 0.009 . 1 . . . A 47 GLY HA2 . 18789 1 248 . 1 1 27 27 GLY HA3 H 1 3.567 0.009 . 1 . . . A 47 GLY HA3 . 18789 1 249 . 1 1 27 27 GLY CA C 13 43.013 0.403 . 1 . . . A 47 GLY CA . 18789 1 250 . 1 1 27 27 GLY N N 15 112.897 0.266 . 1 . . . A 47 GLY N . 18789 1 251 . 1 1 28 28 LYS H H 1 7.152 0.009 . 1 . . . A 48 LYS H . 18789 1 252 . 1 1 28 28 LYS HA H 1 4.563 0.009 . 1 . . . A 48 LYS HA . 18789 1 253 . 1 1 28 28 LYS HB2 H 1 1.570 0.009 . 1 . . . A 48 LYS HB2 . 18789 1 254 . 1 1 28 28 LYS HB3 H 1 1.489 0.009 . 1 . . . A 48 LYS HB3 . 18789 1 255 . 1 1 28 28 LYS HG2 H 1 1.143 0.009 . 1 . . . A 48 LYS HG2 . 18789 1 256 . 1 1 28 28 LYS HG3 H 1 1.098 0.009 . 1 . . . A 48 LYS HG3 . 18789 1 257 . 1 1 28 28 LYS HD2 H 1 1.512 0.009 . 1 . . . A 48 LYS HD2 . 18789 1 258 . 1 1 28 28 LYS HD3 H 1 1.440 0.009 . 2 . . . A 48 LYS HD3 . 18789 1 259 . 1 1 28 28 LYS HE2 H 1 2.831 0.009 . 2 . . . A 48 LYS HE2 . 18789 1 260 . 1 1 28 28 LYS HE3 H 1 2.831 0.009 . 1 . . . A 48 LYS HE3 . 18789 1 261 . 1 1 28 28 LYS CA C 13 50.794 0.403 . 1 . . . A 48 LYS CA . 18789 1 262 . 1 1 28 28 LYS CB C 13 32.796 0.403 . 1 . . . A 48 LYS CB . 18789 1 263 . 1 1 28 28 LYS CG C 13 21.370 0.403 . 1 . . . A 48 LYS CG . 18789 1 264 . 1 1 28 28 LYS CD C 13 25.921 0.403 . 1 . . . A 48 LYS CD . 18789 1 265 . 1 1 28 28 LYS CE C 13 39.556 0.403 . 1 . . . A 48 LYS CE . 18789 1 266 . 1 1 28 28 LYS N N 15 116.209 0.266 . 1 . . . A 48 LYS N . 18789 1 267 . 1 1 29 29 CYS H H 1 8.517 0.009 . 1 . . . A 49 CYS H . 18789 1 268 . 1 1 29 29 CYS HA H 1 5.230 0.009 . 1 . . . A 49 CYS HA . 18789 1 269 . 1 1 29 29 CYS HB2 H 1 3.199 0.009 . 1 . . . A 49 CYS HB2 . 18789 1 270 . 1 1 29 29 CYS HB3 H 1 2.463 0.009 . 1 . . . A 49 CYS HB3 . 18789 1 271 . 1 1 29 29 CYS CA C 13 55.771 0.403 . 1 . . . A 49 CYS CA . 18789 1 272 . 1 1 29 29 CYS CB C 13 44.705 0.403 . 1 . . . A 49 CYS CB . 18789 1 273 . 1 1 29 29 CYS N N 15 119.291 0.266 . 1 . . . A 49 CYS N . 18789 1 274 . 1 1 30 30 GLU H H 1 8.965 0.009 . 1 . . . A 50 GLU H . 18789 1 275 . 1 1 30 30 GLU HA H 1 4.699 0.009 . 1 . . . A 50 GLU HA . 18789 1 276 . 1 1 30 30 GLU HB2 H 1 2.168 0.009 . 1 . . . A 50 GLU HB2 . 18789 1 277 . 1 1 30 30 GLU HB3 H 1 1.474 0.009 . 2 . . . A 50 GLU HB3 . 18789 1 278 . 1 1 30 30 GLU HG2 H 1 1.962 0.009 . 2 . . . A 50 GLU HG2 . 18789 1 279 . 1 1 30 30 GLU HG3 H 1 1.962 0.009 . 1 . . . A 50 GLU HG3 . 18789 1 280 . 1 1 30 30 GLU CA C 13 51.712 0.403 . 1 . . . A 50 GLU CA . 18789 1 281 . 1 1 30 30 GLU CB C 13 30.507 0.403 . 1 . . . A 50 GLU CB . 18789 1 282 . 1 1 30 30 GLU CG C 13 33.653 0.403 . 1 . . . A 50 GLU CG . 18789 1 283 . 1 1 30 30 GLU N N 15 126.203 0.266 . 1 . . . A 50 GLU N . 18789 1 284 . 1 1 31 31 THR H H 1 8.070 0.009 . 1 . . . A 51 THR H . 18789 1 285 . 1 1 31 31 THR HA H 1 5.064 0.009 . 1 . . . A 51 THR HA . 18789 1 286 . 1 1 31 31 THR HB H 1 3.877 0.009 . 1 . . . A 51 THR HB . 18789 1 287 . 1 1 31 31 THR HG21 H 1 0.553 0.009 . 1 . . . A 51 THR HG21 . 18789 1 288 . 1 1 31 31 THR HG22 H 1 0.553 0.009 . 1 . . . A 51 THR HG22 . 18789 1 289 . 1 1 31 31 THR HG23 H 1 0.553 0.009 . 1 . . . A 51 THR HG23 . 18789 1 290 . 1 1 31 31 THR CA C 13 57.801 0.403 . 1 . . . A 51 THR CA . 18789 1 291 . 1 1 31 31 THR CB C 13 67.717 0.403 . 1 . . . A 51 THR CB . 18789 1 292 . 1 1 31 31 THR CG2 C 13 19.374 0.403 . 1 . . . A 51 THR CG2 . 18789 1 293 . 1 1 31 31 THR N N 15 108.918 0.266 . 1 . . . A 51 THR N . 18789 1 294 . 1 1 32 32 PHE H H 1 9.144 0.009 . 1 . . . A 52 PHE H . 18789 1 295 . 1 1 32 32 PHE HA H 1 4.746 0.009 . 1 . . . A 52 PHE HA . 18789 1 296 . 1 1 32 32 PHE HB2 H 1 2.973 0.009 . 1 . . . A 52 PHE HB2 . 18789 1 297 . 1 1 32 32 PHE HB3 H 1 2.774 0.009 . 1 . . . A 52 PHE HB3 . 18789 1 298 . 1 1 32 32 PHE HD1 H 1 6.926 0.009 . 3 . . . A 52 PHE HD1 . 18789 1 299 . 1 1 32 32 PHE HD2 H 1 6.926 0.009 . 3 . . . A 52 PHE HD2 . 18789 1 300 . 1 1 32 32 PHE HE1 H 1 7.086 0.009 . 3 . . . A 52 PHE HE1 . 18789 1 301 . 1 1 32 32 PHE HE2 H 1 7.086 0.009 . 3 . . . A 52 PHE HE2 . 18789 1 302 . 1 1 32 32 PHE CA C 13 52.941 0.403 . 1 . . . A 52 PHE CA . 18789 1 303 . 1 1 32 32 PHE CB C 13 38.104 0.403 . 1 . . . A 52 PHE CB . 18789 1 304 . 1 1 32 32 PHE CD1 C 13 131.345 0.403 . 1 . . . A 52 PHE CD1 . 18789 1 305 . 1 1 32 32 PHE CE1 C 13 129.618 0.403 . 1 . . . A 52 PHE CE1 . 18789 1 306 . 1 1 32 32 PHE N N 15 119.261 0.266 . 1 . . . A 52 PHE N . 18789 1 307 . 1 1 33 33 ILE H H 1 8.067 0.009 . 1 . . . A 53 ILE H . 18789 1 308 . 1 1 33 33 ILE HA H 1 4.428 0.009 . 1 . . . A 53 ILE HA . 18789 1 309 . 1 1 33 33 ILE HB H 1 1.739 0.009 . 1 . . . A 53 ILE HB . 18789 1 310 . 1 1 33 33 ILE HG12 H 1 1.278 0.009 . 1 . . . A 53 ILE HG12 . 18789 1 311 . 1 1 33 33 ILE HG13 H 1 1.145 0.009 . 1 . . . A 53 ILE HG13 . 18789 1 312 . 1 1 33 33 ILE HG21 H 1 0.570 0.009 . 1 . . . A 53 ILE HG21 . 18789 1 313 . 1 1 33 33 ILE HG22 H 1 0.570 0.009 . 1 . . . A 53 ILE HG22 . 18789 1 314 . 1 1 33 33 ILE HG23 H 1 0.570 0.009 . 1 . . . A 53 ILE HG23 . 18789 1 315 . 1 1 33 33 ILE CA C 13 55.916 0.403 . 1 . . . A 53 ILE CA . 18789 1 316 . 1 1 33 33 ILE CB C 13 33.583 0.403 . 1 . . . A 53 ILE CB . 18789 1 317 . 1 1 33 33 ILE CG1 C 13 23.805 0.403 . 1 . . . A 53 ILE CG1 . 18789 1 318 . 1 1 33 33 ILE CG2 C 13 15.023 0.403 . 1 . . . A 53 ILE CG2 . 18789 1 319 . 1 1 33 33 ILE N N 15 119.982 0.266 . 1 . . . A 53 ILE N . 18789 1 320 . 1 1 34 34 TYR H H 1 9.047 0.009 . 1 . . . A 54 TYR H . 18789 1 321 . 1 1 34 34 TYR HA H 1 4.940 0.009 . 1 . . . A 54 TYR HA . 18789 1 322 . 1 1 34 34 TYR HB2 H 1 2.436 0.009 . 1 . . . A 54 TYR HB2 . 18789 1 323 . 1 1 34 34 TYR HB3 H 1 2.382 0.009 . 1 . . . A 54 TYR HB3 . 18789 1 324 . 1 1 34 34 TYR HD1 H 1 6.677 0.009 . 3 . . . A 54 TYR HD1 . 18789 1 325 . 1 1 34 34 TYR HD2 H 1 6.677 0.009 . 3 . . . A 54 TYR HD2 . 18789 1 326 . 1 1 34 34 TYR CA C 13 51.542 0.403 . 1 . . . A 54 TYR CA . 18789 1 327 . 1 1 34 34 TYR CB C 13 39.425 0.403 . 1 . . . A 54 TYR CB . 18789 1 328 . 1 1 34 34 TYR N N 15 127.803 0.266 . 1 . . . A 54 TYR N . 18789 1 329 . 1 1 35 35 GLY H H 1 8.849 0.009 . 1 . . . A 55 GLY H . 18789 1 330 . 1 1 35 35 GLY HA2 H 1 3.871 0.009 . 1 . . . A 55 GLY HA2 . 18789 1 331 . 1 1 35 35 GLY HA3 H 1 3.091 0.009 . 1 . . . A 55 GLY HA3 . 18789 1 332 . 1 1 35 35 GLY CA C 13 43.424 0.403 . 1 . . . A 55 GLY CA . 18789 1 333 . 1 1 35 35 GLY N N 15 113.856 0.266 . 1 . . . A 55 GLY N . 18789 1 334 . 1 1 36 36 GLY H H 1 8.904 0.009 . 1 . . . A 56 GLY H . 18789 1 335 . 1 1 36 36 GLY HA2 H 1 4.320 0.009 . 1 . . . A 56 GLY HA2 . 18789 1 336 . 1 1 36 36 GLY HA3 H 1 2.997 0.009 . 1 . . . A 56 GLY HA3 . 18789 1 337 . 1 1 36 36 GLY CA C 13 42.714 0.403 . 1 . . . A 56 GLY CA . 18789 1 338 . 1 1 36 36 GLY N N 15 111.910 0.266 . 1 . . . A 56 GLY N . 18789 1 339 . 1 1 37 37 VAL H H 1 7.603 0.009 . 1 . . . A 57 VAL H . 18789 1 340 . 1 1 37 37 VAL HA H 1 4.290 0.009 . 1 . . . A 57 VAL HA . 18789 1 341 . 1 1 37 37 VAL HB H 1 1.576 0.009 . 1 . . . A 57 VAL HB . 18789 1 342 . 1 1 37 37 VAL HG11 H 1 0.757 0.009 . 1 . . . A 57 VAL HG11 . 18789 1 343 . 1 1 37 37 VAL HG12 H 1 0.757 0.009 . 1 . . . A 57 VAL HG12 . 18789 1 344 . 1 1 37 37 VAL HG13 H 1 0.757 0.009 . 1 . . . A 57 VAL HG13 . 18789 1 345 . 1 1 37 37 VAL HG21 H 1 0.693 0.009 . 1 . . . A 57 VAL HG21 . 18789 1 346 . 1 1 37 37 VAL HG22 H 1 0.693 0.009 . 1 . . . A 57 VAL HG22 . 18789 1 347 . 1 1 37 37 VAL HG23 H 1 0.693 0.009 . 1 . . . A 57 VAL HG23 . 18789 1 348 . 1 1 37 37 VAL CA C 13 58.086 0.403 . 1 . . . A 57 VAL CA . 18789 1 349 . 1 1 37 37 VAL CB C 13 32.263 0.403 . 1 . . . A 57 VAL CB . 18789 1 350 . 1 1 37 37 VAL CG1 C 13 18.171 0.403 . 1 . . . A 57 VAL CG1 . 18789 1 351 . 1 1 37 37 VAL CG2 C 13 17.916 0.403 . 1 . . . A 57 VAL CG2 . 18789 1 352 . 1 1 37 37 VAL N N 15 119.311 0.266 . 1 . . . A 57 VAL N . 18789 1 353 . 1 1 38 38 GLY H H 1 8.897 0.009 . 1 . . . A 58 GLY H . 18789 1 354 . 1 1 38 38 GLY HA2 H 1 3.988 0.009 . 1 . . . A 58 GLY HA2 . 18789 1 355 . 1 1 38 38 GLY HA3 H 1 3.740 0.009 . 1 . . . A 58 GLY HA3 . 18789 1 356 . 1 1 38 38 GLY CA C 13 42.686 0.403 . 1 . . . A 58 GLY CA . 18789 1 357 . 1 1 38 38 GLY N N 15 111.807 0.266 . 1 . . . A 58 GLY N . 18789 1 358 . 1 1 39 39 GLY H H 1 9.338 0.009 . 1 . . . A 59 GLY H . 18789 1 359 . 1 1 39 39 GLY HA2 H 1 4.371 0.009 . 1 . . . A 59 GLY HA2 . 18789 1 360 . 1 1 39 39 GLY HA3 H 1 3.672 0.009 . 1 . . . A 59 GLY HA3 . 18789 1 361 . 1 1 39 39 GLY CA C 13 40.873 0.403 . 1 . . . A 59 GLY CA . 18789 1 362 . 1 1 39 39 GLY N N 15 114.314 0.266 . 1 . . . A 59 GLY N . 18789 1 363 . 1 1 40 40 ASN H H 1 9.177 0.009 . 1 . . . A 60 ASN H . 18789 1 364 . 1 1 40 40 ASN HA H 1 4.853 0.009 . 1 . . . A 60 ASN HA . 18789 1 365 . 1 1 40 40 ASN HB2 H 1 3.098 0.009 . 1 . . . A 60 ASN HB2 . 18789 1 366 . 1 1 40 40 ASN HB3 H 1 2.791 0.009 . 1 . . . A 60 ASN HB3 . 18789 1 367 . 1 1 40 40 ASN CA C 13 48.714 0.403 . 1 . . . A 60 ASN CA . 18789 1 368 . 1 1 40 40 ASN CB C 13 37.573 0.403 . 1 . . . A 60 ASN CB . 18789 1 369 . 1 1 40 40 ASN N N 15 120.029 0.266 . 1 . . . A 60 ASN N . 18789 1 370 . 1 1 41 41 SER H H 1 7.739 0.009 . 1 . . . A 61 SER H . 18789 1 371 . 1 1 41 41 SER HA H 1 4.144 0.009 . 1 . . . A 61 SER HA . 18789 1 372 . 1 1 41 41 SER HB2 H 1 3.767 0.009 . 1 . . . A 61 SER HB2 . 18789 1 373 . 1 1 41 41 SER HB3 H 1 3.684 0.009 . 1 . . . A 61 SER HB3 . 18789 1 374 . 1 1 41 41 SER CA C 13 56.686 0.403 . 1 . . . A 61 SER CA . 18789 1 375 . 1 1 41 41 SER CB C 13 60.555 0.403 . 1 . . . A 61 SER CB . 18789 1 376 . 1 1 41 41 SER N N 15 108.169 0.266 . 1 . . . A 61 SER N . 18789 1 377 . 1 1 42 42 ASN H H 1 8.174 0.009 . 1 . . . A 62 ASN H . 18789 1 378 . 1 1 42 42 ASN HA H 1 4.670 0.009 . 1 . . . A 62 ASN HA . 18789 1 379 . 1 1 42 42 ASN HB2 H 1 3.082 0.009 . 1 . . . A 62 ASN HB2 . 18789 1 380 . 1 1 42 42 ASN HB3 H 1 2.785 0.009 . 1 . . . A 62 ASN HB3 . 18789 1 381 . 1 1 42 42 ASN CA C 13 48.046 0.403 . 1 . . . A 62 ASN CA . 18789 1 382 . 1 1 42 42 ASN CB C 13 32.231 0.403 . 1 . . . A 62 ASN CB . 18789 1 383 . 1 1 42 42 ASN N N 15 124.858 0.266 . 1 . . . A 62 ASN N . 18789 1 384 . 1 1 43 43 ASN H H 1 6.198 0.009 . 1 . . . A 63 ASN H . 18789 1 385 . 1 1 43 43 ASN HA H 1 4.656 0.009 . 1 . . . A 63 ASN HA . 18789 1 386 . 1 1 43 43 ASN HB2 H 1 2.481 0.009 . 1 . . . A 63 ASN HB2 . 18789 1 387 . 1 1 43 43 ASN HB3 H 1 2.304 0.009 . 1 . . . A 63 ASN HB3 . 18789 1 388 . 1 1 43 43 ASN CA C 13 50.500 0.403 . 1 . . . A 63 ASN CA . 18789 1 389 . 1 1 43 43 ASN CB C 13 36.120 0.403 . 1 . . . A 63 ASN CB . 18789 1 390 . 1 1 43 43 ASN N N 15 117.575 0.266 . 1 . . . A 63 ASN N . 18789 1 391 . 1 1 44 44 PHE H H 1 9.770 0.009 . 1 . . . A 64 PHE H . 18789 1 392 . 1 1 44 44 PHE HA H 1 4.930 0.009 . 1 . . . A 64 PHE HA . 18789 1 393 . 1 1 44 44 PHE HB2 H 1 3.203 0.009 . 1 . . . A 64 PHE HB2 . 18789 1 394 . 1 1 44 44 PHE HB3 H 1 2.622 0.009 . 1 . . . A 64 PHE HB3 . 18789 1 395 . 1 1 44 44 PHE HD1 H 1 7.204 0.009 . 3 . . . A 64 PHE HD1 . 18789 1 396 . 1 1 44 44 PHE HD2 H 1 7.204 0.009 . 3 . . . A 64 PHE HD2 . 18789 1 397 . 1 1 44 44 PHE HE1 H 1 7.240 0.009 . 3 . . . A 64 PHE HE1 . 18789 1 398 . 1 1 44 44 PHE HE2 H 1 7.240 0.009 . 3 . . . A 64 PHE HE2 . 18789 1 399 . 1 1 44 44 PHE C C 13 171.129 0.403 . 1 . . . A 64 PHE C . 18789 1 400 . 1 1 44 44 PHE CA C 13 53.136 0.403 . 1 . . . A 64 PHE CA . 18789 1 401 . 1 1 44 44 PHE CB C 13 40.065 0.403 . 1 . . . A 64 PHE CB . 18789 1 402 . 1 1 44 44 PHE CD2 C 13 128.800 0.403 . 1 . . . A 64 PHE CD2 . 18789 1 403 . 1 1 44 44 PHE CE2 C 13 130.500 0.403 . 1 . . . A 64 PHE CE2 . 18789 1 404 . 1 1 44 44 PHE N N 15 123.416 0.266 . 1 . . . A 64 PHE N . 18789 1 405 . 1 1 45 45 LEU H H 1 9.741 0.009 . 1 . . . A 65 LEU H . 18789 1 406 . 1 1 45 45 LEU HA H 1 4.135 0.009 . 1 . . . A 65 LEU HA . 18789 1 407 . 1 1 45 45 LEU HB2 H 1 1.840 0.009 . 1 . . . A 65 LEU HB2 . 18789 1 408 . 1 1 45 45 LEU HB3 H 1 1.620 0.009 . 1 . . . A 65 LEU HB3 . 18789 1 409 . 1 1 45 45 LEU HG H 1 1.725 0.009 . 1 . . . A 65 LEU HG . 18789 1 410 . 1 1 45 45 LEU HD11 H 1 0.845 0.009 . 1 . . . A 65 LEU HD11 . 18789 1 411 . 1 1 45 45 LEU HD12 H 1 0.845 0.009 . 1 . . . A 65 LEU HD12 . 18789 1 412 . 1 1 45 45 LEU HD13 H 1 0.845 0.009 . 1 . . . A 65 LEU HD13 . 18789 1 413 . 1 1 45 45 LEU HD21 H 1 0.703 0.009 . 1 . . . A 65 LEU HD21 . 18789 1 414 . 1 1 45 45 LEU HD22 H 1 0.703 0.009 . 1 . . . A 65 LEU HD22 . 18789 1 415 . 1 1 45 45 LEU HD23 H 1 0.703 0.009 . 1 . . . A 65 LEU HD23 . 18789 1 416 . 1 1 45 45 LEU CA C 13 54.741 0.403 . 1 . . . A 65 LEU CA . 18789 1 417 . 1 1 45 45 LEU CB C 13 39.887 0.403 . 1 . . . A 65 LEU CB . 18789 1 418 . 1 1 45 45 LEU CG C 13 24.959 0.403 . 1 . . . A 65 LEU CG . 18789 1 419 . 1 1 45 45 LEU CD1 C 13 21.881 0.403 . 1 . . . A 65 LEU CD1 . 18789 1 420 . 1 1 45 45 LEU CD2 C 13 19.561 0.403 . 1 . . . A 65 LEU CD2 . 18789 1 421 . 1 1 45 45 LEU N N 15 121.524 0.266 . 1 . . . A 65 LEU N . 18789 1 422 . 1 1 46 46 THR H H 1 7.102 0.009 . 1 . . . A 66 THR H . 18789 1 423 . 1 1 46 46 THR HA H 1 4.498 0.009 . 1 . . . A 66 THR HA . 18789 1 424 . 1 1 46 46 THR HB H 1 4.324 0.009 . 1 . . . A 66 THR HB . 18789 1 425 . 1 1 46 46 THR HG21 H 1 1.089 0.009 . 1 . . . A 66 THR HG21 . 18789 1 426 . 1 1 46 46 THR HG22 H 1 1.089 0.009 . 1 . . . A 66 THR HG22 . 18789 1 427 . 1 1 46 46 THR HG23 H 1 1.089 0.009 . 1 . . . A 66 THR HG23 . 18789 1 428 . 1 1 46 46 THR CA C 13 55.536 0.403 . 1 . . . A 66 THR CA . 18789 1 429 . 1 1 46 46 THR CB C 13 69.357 0.403 . 1 . . . A 66 THR CB . 18789 1 430 . 1 1 46 46 THR CG2 C 13 15.374 0.403 . 1 . . . A 66 THR CG2 . 18789 1 431 . 1 1 46 46 THR N N 15 102.391 0.266 . 1 . . . A 66 THR N . 18789 1 432 . 1 1 47 47 LYS H H 1 8.097 0.009 . 1 . . . A 67 LYS H . 18789 1 433 . 1 1 47 47 LYS HA H 1 4.355 0.009 . 1 . . . A 67 LYS HA . 18789 1 434 . 1 1 47 47 LYS HB2 H 1 1.660 0.009 . 1 . . . A 67 LYS HB2 . 18789 1 435 . 1 1 47 47 LYS HB3 H 1 1.616 0.009 . 1 . . . A 67 LYS HB3 . 18789 1 436 . 1 1 47 47 LYS HG2 H 1 1.276 0.009 . 1 . . . A 67 LYS HG2 . 18789 1 437 . 1 1 47 47 LYS HG3 H 1 1.276 0.009 . 1 . . . A 67 LYS HG3 . 18789 1 438 . 1 1 47 47 LYS HD2 H 1 1.644 0.009 . 1 . . . A 67 LYS HD2 . 18789 1 439 . 1 1 47 47 LYS HD3 H 1 1.644 0.009 . 2 . . . A 67 LYS HD3 . 18789 1 440 . 1 1 47 47 LYS HE2 H 1 2.889 0.009 . 2 . . . A 67 LYS HE2 . 18789 1 441 . 1 1 47 47 LYS HE3 H 1 2.889 0.009 . 2 . . . A 67 LYS HE3 . 18789 1 442 . 1 1 47 47 LYS HZ1 H 1 6.616 0.009 . 1 . . . A 67 LYS HZ1 . 18789 1 443 . 1 1 47 47 LYS HZ2 H 1 6.616 0.009 . 1 . . . A 67 LYS HZ2 . 18789 1 444 . 1 1 47 47 LYS HZ3 H 1 6.616 0.009 . 1 . . . A 67 LYS HZ3 . 18789 1 445 . 1 1 47 47 LYS CA C 13 55.819 0.403 . 1 . . . A 67 LYS CA . 18789 1 446 . 1 1 47 47 LYS CB C 13 29.013 0.403 . 1 . . . A 67 LYS CB . 18789 1 447 . 1 1 47 47 LYS CG C 13 21.332 0.403 . 1 . . . A 67 LYS CG . 18789 1 448 . 1 1 47 47 LYS CD C 13 26.951 0.403 . 1 . . . A 67 LYS CD . 18789 1 449 . 1 1 47 47 LYS CE C 13 39.212 0.403 . 1 . . . A 67 LYS CE . 18789 1 450 . 1 1 47 47 LYS N N 15 124.404 0.266 . 1 . . . A 67 LYS N . 18789 1 451 . 1 1 48 48 GLU H H 1 8.549 0.009 . 1 . . . A 68 GLU H . 18789 1 452 . 1 1 48 48 GLU HA H 1 3.618 0.009 . 1 . . . A 68 GLU HA . 18789 1 453 . 1 1 48 48 GLU HB2 H 1 1.862 0.009 . 1 . . . A 68 GLU HB2 . 18789 1 454 . 1 1 48 48 GLU HB3 H 1 1.678 0.009 . 1 . . . A 68 GLU HB3 . 18789 1 455 . 1 1 48 48 GLU HG2 H 1 2.244 0.009 . 1 . . . A 68 GLU HG2 . 18789 1 456 . 1 1 48 48 GLU HG3 H 1 2.045 0.009 . 1 . . . A 68 GLU HG3 . 18789 1 457 . 1 1 48 48 GLU CA C 13 57.554 0.403 . 1 . . . A 68 GLU CA . 18789 1 458 . 1 1 48 48 GLU CB C 13 25.710 0.403 . 1 . . . A 68 GLU CB . 18789 1 459 . 1 1 48 48 GLU CG C 13 33.987 0.403 . 1 . . . A 68 GLU CG . 18789 1 460 . 1 1 48 48 GLU N N 15 117.327 0.266 . 1 . . . A 68 GLU N . 18789 1 461 . 1 1 49 49 ASP H H 1 7.724 0.009 . 1 . . . A 69 ASP H . 18789 1 462 . 1 1 49 49 ASP HA H 1 4.144 0.009 . 1 . . . A 69 ASP HA . 18789 1 463 . 1 1 49 49 ASP HB2 H 1 2.641 0.009 . 1 . . . A 69 ASP HB2 . 18789 1 464 . 1 1 49 49 ASP HB3 H 1 2.790 0.009 . 1 . . . A 69 ASP HB3 . 18789 1 465 . 1 1 49 49 ASP CA C 13 54.546 0.403 . 1 . . . A 69 ASP CA . 18789 1 466 . 1 1 49 49 ASP CB C 13 38.443 0.403 . 1 . . . A 69 ASP CB . 18789 1 467 . 1 1 49 49 ASP N N 15 119.744 0.266 . 1 . . . A 69 ASP N . 18789 1 468 . 1 1 50 50 CYS H H 1 6.678 0.009 . 1 . . . A 70 CYS H . 18789 1 469 . 1 1 50 50 CYS HA H 1 3.826 0.009 . 1 . . . A 70 CYS HA . 18789 1 470 . 1 1 50 50 CYS HB2 H 1 2.990 0.009 . 1 . . . A 70 CYS HB2 . 18789 1 471 . 1 1 50 50 CYS HB3 H 1 2.560 0.009 . 1 . . . A 70 CYS HB3 . 18789 1 472 . 1 1 50 50 CYS CA C 13 55.949 0.403 . 1 . . . A 70 CYS CA . 18789 1 473 . 1 1 50 50 CYS CB C 13 39.155 0.403 . 1 . . . A 70 CYS CB . 18789 1 474 . 1 1 50 50 CYS N N 15 118.793 0.266 . 1 . . . A 70 CYS N . 18789 1 475 . 1 1 51 51 CYS H H 1 8.875 0.009 . 1 . . . A 71 CYS H . 18789 1 476 . 1 1 51 51 CYS HA H 1 3.808 0.009 . 1 . . . A 71 CYS HA . 18789 1 477 . 1 1 51 51 CYS HB2 H 1 3.030 0.009 . 1 . . . A 71 CYS HB2 . 18789 1 478 . 1 1 51 51 CYS HB3 H 1 2.556 0.009 . 1 . . . A 71 CYS HB3 . 18789 1 479 . 1 1 51 51 CYS CA C 13 55.951 0.403 . 1 . . . A 71 CYS CA . 18789 1 480 . 1 1 51 51 CYS CB C 13 39.102 0.403 . 1 . . . A 71 CYS CB . 18789 1 481 . 1 1 51 51 CYS N N 15 120.522 0.266 . 1 . . . A 71 CYS N . 18789 1 482 . 1 1 52 52 ARG H H 1 8.071 0.009 . 1 . . . A 72 ARG H . 18789 1 483 . 1 1 52 52 ARG HA H 1 3.728 0.009 . 1 . . . A 72 ARG HA . 18789 1 484 . 1 1 52 52 ARG HB2 H 1 1.771 0.009 . 1 . . . A 72 ARG HB2 . 18789 1 485 . 1 1 52 52 ARG HB3 H 1 1.713 0.009 . 1 . . . A 72 ARG HB3 . 18789 1 486 . 1 1 52 52 ARG HG2 H 1 1.561 0.009 . 1 . . . A 72 ARG HG2 . 18789 1 487 . 1 1 52 52 ARG HG3 H 1 1.384 0.009 . 1 . . . A 72 ARG HG3 . 18789 1 488 . 1 1 52 52 ARG HD2 H 1 3.106 0.009 . 1 . . . A 72 ARG HD2 . 18789 1 489 . 1 1 52 52 ARG HD3 H 1 3.106 0.009 . 1 . . . A 72 ARG HD3 . 18789 1 490 . 1 1 52 52 ARG CA C 13 56.512 0.403 . 1 . . . A 72 ARG CA . 18789 1 491 . 1 1 52 52 ARG CB C 13 27.263 0.403 . 1 . . . A 72 ARG CB . 18789 1 492 . 1 1 52 52 ARG CG C 13 24.915 0.403 . 1 . . . A 72 ARG CG . 18789 1 493 . 1 1 52 52 ARG CD C 13 40.300 0.403 . 1 . . . A 72 ARG CD . 18789 1 494 . 1 1 52 52 ARG N N 15 120.053 0.266 . 1 . . . A 72 ARG N . 18789 1 495 . 1 1 53 53 GLU H H 1 7.316 0.009 . 1 . . . A 73 GLU H . 18789 1 496 . 1 1 53 53 GLU HA H 1 4.031 0.009 . 1 . . . A 73 GLU HA . 18789 1 497 . 1 1 53 53 GLU HB2 H 1 1.857 0.009 . 1 . . . A 73 GLU HB2 . 18789 1 498 . 1 1 53 53 GLU HB3 H 1 1.770 0.009 . 1 . . . A 73 GLU HB3 . 18789 1 499 . 1 1 53 53 GLU HG2 H 1 2.307 0.009 . 1 . . . A 73 GLU HG2 . 18789 1 500 . 1 1 53 53 GLU HG3 H 1 2.165 0.009 . 1 . . . A 73 GLU HG3 . 18789 1 501 . 1 1 53 53 GLU CA C 13 55.948 0.403 . 1 . . . A 73 GLU CA . 18789 1 502 . 1 1 53 53 GLU CB C 13 28.275 0.403 . 1 . . . A 73 GLU CB . 18789 1 503 . 1 1 53 53 GLU CG C 13 33.933 0.403 . 1 . . . A 73 GLU CG . 18789 1 504 . 1 1 53 53 GLU N N 15 115.344 0.266 . 1 . . . A 73 GLU N . 18789 1 505 . 1 1 54 54 CYS H H 1 7.791 0.009 . 1 . . . A 74 CYS H . 18789 1 506 . 1 1 54 54 CYS HA H 1 4.724 0.009 . 1 . . . A 74 CYS HA . 18789 1 507 . 1 1 54 54 CYS HB2 H 1 2.059 0.009 . 1 . . . A 74 CYS HB2 . 18789 1 508 . 1 1 54 54 CYS HB3 H 1 1.829 0.009 . 1 . . . A 74 CYS HB3 . 18789 1 509 . 1 1 54 54 CYS CA C 13 50.923 0.403 . 1 . . . A 74 CYS CA . 18789 1 510 . 1 1 54 54 CYS CB C 13 39.997 0.403 . 1 . . . A 74 CYS CB . 18789 1 511 . 1 1 54 54 CYS N N 15 111.421 0.266 . 1 . . . A 74 CYS N . 18789 1 512 . 1 1 55 55 ALA H H 1 7.867 0.009 . 1 . . . A 75 ALA H . 18789 1 513 . 1 1 55 55 ALA HA H 1 4.172 0.009 . 1 . . . A 75 ALA HA . 18789 1 514 . 1 1 55 55 ALA HB1 H 1 1.430 0.009 . 1 . . . A 75 ALA HB1 . 18789 1 515 . 1 1 55 55 ALA HB2 H 1 1.430 0.009 . 1 . . . A 75 ALA HB2 . 18789 1 516 . 1 1 55 55 ALA HB3 H 1 1.430 0.009 . 1 . . . A 75 ALA HB3 . 18789 1 517 . 1 1 55 55 ALA CA C 13 50.210 0.403 . 1 . . . A 75 ALA CA . 18789 1 518 . 1 1 55 55 ALA CB C 13 17.833 0.403 . 1 . . . A 75 ALA CB . 18789 1 519 . 1 1 55 55 ALA N N 15 121.347 0.266 . 1 . . . A 75 ALA N . 18789 1 520 . 1 1 56 56 GLN H H 1 8.365 0.009 . 1 . . . A 76 GLN H . 18789 1 521 . 1 1 56 56 GLN HA H 1 4.194 0.009 . 1 . . . A 76 GLN HA . 18789 1 522 . 1 1 56 56 GLN HB2 H 1 2.048 0.009 . 1 . . . A 76 GLN HB2 . 18789 1 523 . 1 1 56 56 GLN HB3 H 1 1.873 0.009 . 1 . . . A 76 GLN HB3 . 18789 1 524 . 1 1 56 56 GLN HG2 H 1 2.189 0.009 . 1 . . . A 76 GLN HG2 . 18789 1 525 . 1 1 56 56 GLN HG3 H 1 2.139 0.009 . 1 . . . A 76 GLN HG3 . 18789 1 526 . 1 1 56 56 GLN CA C 13 52.706 0.403 . 1 . . . A 76 GLN CA . 18789 1 527 . 1 1 56 56 GLN CB C 13 25.658 0.403 . 1 . . . A 76 GLN CB . 18789 1 528 . 1 1 56 56 GLN CG C 13 31.118 0.403 . 1 . . . A 76 GLN CG . 18789 1 529 . 1 1 56 56 GLN N N 15 119.667 0.266 . 1 . . . A 76 GLN N . 18789 1 530 . 1 1 57 57 GLY H H 1 8.144 0.009 . 1 . . . A 77 GLY H . 18789 1 531 . 1 1 57 57 GLY HA2 H 1 4.078 0.009 . 1 . . . A 77 GLY HA2 . 18789 1 532 . 1 1 57 57 GLY HA3 H 1 3.627 0.009 . 1 . . . A 77 GLY HA3 . 18789 1 533 . 1 1 57 57 GLY CA C 13 42.555 0.403 . 1 . . . A 77 GLY CA . 18789 1 534 . 1 1 57 57 GLY N N 15 108.916 0.266 . 1 . . . A 77 GLY N . 18789 1 535 . 1 1 58 58 SER H H 1 7.891 0.009 . 1 . . . A 78 SER H . 18789 1 536 . 1 1 58 58 SER HA H 1 4.324 0.009 . 1 . . . A 78 SER HA . 18789 1 537 . 1 1 58 58 SER HB2 H 1 3.794 0.009 . 1 . . . A 78 SER HB2 . 18789 1 538 . 1 1 58 58 SER HB3 H 1 3.710 0.009 . 1 . . . A 78 SER HB3 . 18789 1 539 . 1 1 58 58 SER HG H 1 4.675 0.009 . 1 . . . A 78 SER HG . 18789 1 540 . 1 1 58 58 SER CA C 13 55.529 0.403 . 1 . . . A 78 SER CA . 18789 1 541 . 1 1 58 58 SER CB C 13 61.064 0.403 . 1 . . . A 78 SER CB . 18789 1 542 . 1 1 58 58 SER N N 15 115.911 0.266 . 1 . . . A 78 SER N . 18789 1 543 . 1 1 59 59 CYS H H 1 7.963 0.009 . 1 . . . A 79 CYS H . 18789 1 544 . 1 1 59 59 CYS HA H 1 4.416 0.009 . 1 . . . A 79 CYS HA . 18789 1 545 . 1 1 59 59 CYS HB2 H 1 3.159 0.009 . 1 . . . A 79 CYS HB2 . 18789 1 546 . 1 1 59 59 CYS HB3 H 1 3.057 0.009 . 1 . . . A 79 CYS HB3 . 18789 1 547 . 1 1 59 59 CYS CA C 13 54.711 0.403 . 1 . . . A 79 CYS CA . 18789 1 548 . 1 1 59 59 CYS CB C 13 41.803 0.403 . 1 . . . A 79 CYS CB . 18789 1 549 . 1 1 59 59 CYS N N 15 124.520 0.266 . 1 . . . A 79 CYS N . 18789 1 stop_ save_