data_25177 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25177 _Entry.Title ; Solution Structure of a De Novo Designed Peptide that Sequesters Toxic Heavy Metals ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-28 _Entry.Accession_date 2014-08-28 _Entry.Last_release_date 2016-09-28 _Entry.Original_release_date 2016-09-28 _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 'NMR, 20 STRUCTURES' _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 Jefferson Plegaria . S. . . 25177 2 Erik Zuiderweg . R.P. . . 25177 3 Timothy Stemmler . L. . . 25177 4 Vincent Pecoraro . L. . . 25177 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' . 25177 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'De Novo Protein Design' . 25177 'Three-helix bundle' . 25177 Triscysteine . 25177 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25177 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 298 25177 '15N chemical shifts' 69 25177 '1H chemical shifts' 457 25177 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 2 . . 2016-09-27 2014-08-28 update BMRB 'update entry citation' 25177 1 . . 2015-03-30 2014-08-28 original author 'original release' 25177 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2A3D . 25177 PDB 2MTQ 'BMRB Entry Tracking System' 25177 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25177 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25790102 _Citation.Full_citation . _Citation.Title ; Apoprotein Structure and Metal Binding Characterization of a De Novo Designed Peptide, alpha 3DIV, that Sequesters Toxic Heavy Metals ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 18 _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 2858 _Citation.Page_last 2873 _Citation.Year 2015 _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 Jefferson Plegaria . S. . . 25177 1 2 Erik Zuiderweg . R.P. . . 25177 1 3 Timothy Stemmler . L. . . 25177 1 4 Vincent Pecoraro . L. . . 25177 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25177 _Assembly.ID 1 _Assembly.Name 'De Novo Designed Peptide that Sequesters Toxic Heavy Metals' _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 entity 1 $entity A . yes native no no . . . 25177 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25177 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; MGSWAEFKQRLAAIKTRCQA LGGSEAECAAFEKEIAAFES ELQAYKGKGNPEVEALRKEA AAIRDECQAYRHN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8090.151 _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 1 MET . 25177 1 2 2 GLY . 25177 1 3 3 SER . 25177 1 4 4 TRP . 25177 1 5 5 ALA . 25177 1 6 6 GLU . 25177 1 7 7 PHE . 25177 1 8 8 LYS . 25177 1 9 9 GLN . 25177 1 10 10 ARG . 25177 1 11 11 LEU . 25177 1 12 12 ALA . 25177 1 13 13 ALA . 25177 1 14 14 ILE . 25177 1 15 15 LYS . 25177 1 16 16 THR . 25177 1 17 17 ARG . 25177 1 18 18 CYS . 25177 1 19 19 GLN . 25177 1 20 20 ALA . 25177 1 21 21 LEU . 25177 1 22 22 GLY . 25177 1 23 23 GLY . 25177 1 24 24 SER . 25177 1 25 25 GLU . 25177 1 26 26 ALA . 25177 1 27 27 GLU . 25177 1 28 28 CYS . 25177 1 29 29 ALA . 25177 1 30 30 ALA . 25177 1 31 31 PHE . 25177 1 32 32 GLU . 25177 1 33 33 LYS . 25177 1 34 34 GLU . 25177 1 35 35 ILE . 25177 1 36 36 ALA . 25177 1 37 37 ALA . 25177 1 38 38 PHE . 25177 1 39 39 GLU . 25177 1 40 40 SER . 25177 1 41 41 GLU . 25177 1 42 42 LEU . 25177 1 43 43 GLN . 25177 1 44 44 ALA . 25177 1 45 45 TYR . 25177 1 46 46 LYS . 25177 1 47 47 GLY . 25177 1 48 48 LYS . 25177 1 49 49 GLY . 25177 1 50 50 ASN . 25177 1 51 51 PRO . 25177 1 52 52 GLU . 25177 1 53 53 VAL . 25177 1 54 54 GLU . 25177 1 55 55 ALA . 25177 1 56 56 LEU . 25177 1 57 57 ARG . 25177 1 58 58 LYS . 25177 1 59 59 GLU . 25177 1 60 60 ALA . 25177 1 61 61 ALA . 25177 1 62 62 ALA . 25177 1 63 63 ILE . 25177 1 64 64 ARG . 25177 1 65 65 ASP . 25177 1 66 66 GLU . 25177 1 67 67 CYS . 25177 1 68 68 GLN . 25177 1 69 69 ALA . 25177 1 70 70 TYR . 25177 1 71 71 ARG . 25177 1 72 72 HIS . 25177 1 73 73 ASN . 25177 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 . MET 1 1 25177 1 . GLY 2 2 25177 1 . SER 3 3 25177 1 . TRP 4 4 25177 1 . ALA 5 5 25177 1 . GLU 6 6 25177 1 . PHE 7 7 25177 1 . LYS 8 8 25177 1 . GLN 9 9 25177 1 . ARG 10 10 25177 1 . LEU 11 11 25177 1 . ALA 12 12 25177 1 . ALA 13 13 25177 1 . ILE 14 14 25177 1 . LYS 15 15 25177 1 . THR 16 16 25177 1 . ARG 17 17 25177 1 . CYS 18 18 25177 1 . GLN 19 19 25177 1 . ALA 20 20 25177 1 . LEU 21 21 25177 1 . GLY 22 22 25177 1 . GLY 23 23 25177 1 . SER 24 24 25177 1 . GLU 25 25 25177 1 . ALA 26 26 25177 1 . GLU 27 27 25177 1 . CYS 28 28 25177 1 . ALA 29 29 25177 1 . ALA 30 30 25177 1 . PHE 31 31 25177 1 . GLU 32 32 25177 1 . LYS 33 33 25177 1 . GLU 34 34 25177 1 . ILE 35 35 25177 1 . ALA 36 36 25177 1 . ALA 37 37 25177 1 . PHE 38 38 25177 1 . GLU 39 39 25177 1 . SER 40 40 25177 1 . GLU 41 41 25177 1 . LEU 42 42 25177 1 . GLN 43 43 25177 1 . ALA 44 44 25177 1 . TYR 45 45 25177 1 . LYS 46 46 25177 1 . GLY 47 47 25177 1 . LYS 48 48 25177 1 . GLY 49 49 25177 1 . ASN 50 50 25177 1 . PRO 51 51 25177 1 . GLU 52 52 25177 1 . VAL 53 53 25177 1 . GLU 54 54 25177 1 . ALA 55 55 25177 1 . LEU 56 56 25177 1 . ARG 57 57 25177 1 . LYS 58 58 25177 1 . GLU 59 59 25177 1 . ALA 60 60 25177 1 . ALA 61 61 25177 1 . ALA 62 62 25177 1 . ILE 63 63 25177 1 . ARG 64 64 25177 1 . ASP 65 65 25177 1 . GLU 66 66 25177 1 . CYS 67 67 25177 1 . GLN 68 68 25177 1 . ALA 69 69 25177 1 . TYR 70 70 25177 1 . ARG 71 71 25177 1 . HIS 72 72 25177 1 . ASN 73 73 25177 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 25177 _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 . 469008 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21(DE3) . . . . . . . . . . . . 25177 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 25177 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET15B . . . 25177 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25177 _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 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25177 1 2 'sodium azide' 'natural abundance' . . . . . . 0.5 . . % . . . . 25177 1 3 PMSF 'natural abundance' . . . . . . 0.05 . . mM . . . . 25177 1 4 TCEP 'natural abundance' . . . . . . 0.8 . . mM . . . . 25177 1 5 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 25177 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25177 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25177 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25177 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25177 2 2 'sodium azide' 'natural abundance' . . . . . . 0.5 . . % . . . . 25177 2 3 PMSF 'natural abundance' . . . . . . 0.05 . . mM . . . . 25177 2 4 TCEP 'natural abundance' . . . . . . 0.8 . . mM . . . . 25177 2 5 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 25177 2 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25177 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25177 _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' 100 . mM 25177 1 pH 7 . pH 25177 1 pressure 1 . atm 25177 1 temperature 273 . K 25177 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25177 _Sample_condition_list.ID 2 _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' 100 . mM 25177 2 pH 7 . pH 25177 2 pressure 1 . atm 25177 2 temperature 273 . K 25177 2 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25177 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25177 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25177 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25177 _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' . . 25177 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25177 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25177 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25177 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25177 3 'peak picking' 25177 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25177 _Software.ID 4 _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' . . 25177 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25177 4 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 25177 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _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 25177 _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 Agilent INOVA . 800 . . . 25177 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 25177 _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 . . . . . . . . . . . . . . . . 25177 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 6 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 8 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25177 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 25177 _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 0.00 na indirect 0.251449530 . . . . . 25177 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25177 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25177 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 25177 _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 _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 2 '3D HNCO' . . . 25177 1 3 '3D HNCA' . . . 25177 1 4 '3D HNCACB' . . . 25177 1 6 '3D HNHA' . . . 25177 1 8 '3D HCCH-COSY' . . . 25177 1 12 '3D 1H-13C NOESY aromatic' . . . 25177 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 3 3 SER HA H 1 4.362 . . 1 . . . A 3 SER HA . 25177 1 2 . 1 1 3 3 SER C C 13 176.187 . . 1 . . . A 3 SER C . 25177 1 3 . 1 1 3 3 SER CA C 13 55.064 . . 1 . . . A 3 SER CA . 25177 1 4 . 1 1 3 3 SER CB C 13 61.154 . . 1 . . . A 3 SER CB . 25177 1 5 . 1 1 4 4 TRP H H 1 8.287 . . 1 . . . A 4 TRP H . 25177 1 6 . 1 1 4 4 TRP HA H 1 4.532 . . 1 . . . A 4 TRP HA . 25177 1 7 . 1 1 4 4 TRP HB2 H 1 3.318 . . 2 . . . A 4 TRP HB2 . 25177 1 8 . 1 1 4 4 TRP HB3 H 1 3.296 . . 2 . . . A 4 TRP HB3 . 25177 1 9 . 1 1 4 4 TRP HD1 H 1 7.001 . . 1 . . . A 4 TRP HD1 . 25177 1 10 . 1 1 4 4 TRP HE1 H 1 10.078 . . 1 . . . A 4 TRP HE1 . 25177 1 11 . 1 1 4 4 TRP HE3 H 1 7.238 . . 1 . . . A 4 TRP HE3 . 25177 1 12 . 1 1 4 4 TRP HZ2 H 1 7.223 . . 1 . . . A 4 TRP HZ2 . 25177 1 13 . 1 1 4 4 TRP C C 13 177.481 . . 1 . . . A 4 TRP C . 25177 1 14 . 1 1 4 4 TRP CA C 13 59.541 . . 1 . . . A 4 TRP CA . 25177 1 15 . 1 1 4 4 TRP CB C 13 29.557 . . 1 . . . A 4 TRP CB . 25177 1 16 . 1 1 4 4 TRP N N 15 122.487 . . 1 . . . A 4 TRP N . 25177 1 17 . 1 1 4 4 TRP NE1 N 15 129.063 . . 1 . . . A 4 TRP NE1 . 25177 1 18 . 1 1 5 5 ALA H H 1 8.287 . . 1 . . . A 5 ALA H . 25177 1 19 . 1 1 5 5 ALA HA H 1 3.882 . . 1 . . . A 5 ALA HA . 25177 1 20 . 1 1 5 5 ALA HB1 H 1 1.381 . . 1 . . . A 5 ALA MB . 25177 1 21 . 1 1 5 5 ALA HB2 H 1 1.381 . . 1 . . . A 5 ALA MB . 25177 1 22 . 1 1 5 5 ALA HB3 H 1 1.381 . . 1 . . . A 5 ALA MB . 25177 1 23 . 1 1 5 5 ALA C C 13 180.462 . . 1 . . . A 5 ALA C . 25177 1 24 . 1 1 5 5 ALA CA C 13 55.398 . . 1 . . . A 5 ALA CA . 25177 1 25 . 1 1 5 5 ALA CB C 13 18.029 . . 1 . . . A 5 ALA CB . 25177 1 26 . 1 1 5 5 ALA N N 15 121.306 . . 1 . . . A 5 ALA N . 25177 1 27 . 1 1 6 6 GLU H H 1 7.805 . . 1 . . . A 6 GLU H . 25177 1 28 . 1 1 6 6 GLU HA H 1 4.062 . . 1 . . . A 6 GLU HA . 25177 1 29 . 1 1 6 6 GLU HB2 H 1 1.946 . . 2 . . . A 6 GLU HB2 . 25177 1 30 . 1 1 6 6 GLU HB3 H 1 1.946 . . 2 . . . A 6 GLU HB3 . 25177 1 31 . 1 1 6 6 GLU HG2 H 1 2.527 . . 2 . . . A 6 GLU HG2 . 25177 1 32 . 1 1 6 6 GLU HG3 H 1 2.177 . . 2 . . . A 6 GLU HG3 . 25177 1 33 . 1 1 6 6 GLU C C 13 179.425 . . 1 . . . A 6 GLU C . 25177 1 34 . 1 1 6 6 GLU CA C 13 59.242 . . 1 . . . A 6 GLU CA . 25177 1 35 . 1 1 6 6 GLU CB C 13 29.217 . . 1 . . . A 6 GLU CB . 25177 1 36 . 1 1 6 6 GLU CG C 13 36.897 . . 1 . . . A 6 GLU CG . 25177 1 37 . 1 1 6 6 GLU N N 15 118.841 . . 1 . . . A 6 GLU N . 25177 1 38 . 1 1 7 7 PHE H H 1 7.950 . . 1 . . . A 7 PHE H . 25177 1 39 . 1 1 7 7 PHE HA H 1 4.365 . . 1 . . . A 7 PHE HA . 25177 1 40 . 1 1 7 7 PHE HB2 H 1 3.048 . . 2 . . . A 7 PHE HB2 . 25177 1 41 . 1 1 7 7 PHE HB3 H 1 3.048 . . 2 . . . A 7 PHE HB3 . 25177 1 42 . 1 1 7 7 PHE HD1 H 1 7.165 . . 3 . . . A 7 PHE HD1 . 25177 1 43 . 1 1 7 7 PHE HD2 H 1 7.165 . . 3 . . . A 7 PHE HD2 . 25177 1 44 . 1 1 7 7 PHE HE1 H 1 6.984 . . 3 . . . A 7 PHE HE1 . 25177 1 45 . 1 1 7 7 PHE HE2 H 1 6.984 . . 3 . . . A 7 PHE HE2 . 25177 1 46 . 1 1 7 7 PHE C C 13 178.168 . . 1 . . . A 7 PHE C . 25177 1 47 . 1 1 7 7 PHE CA C 13 61.400 . . 1 . . . A 7 PHE CA . 25177 1 48 . 1 1 7 7 PHE CB C 13 39.174 . . 1 . . . A 7 PHE CB . 25177 1 49 . 1 1 7 7 PHE CD1 C 13 131.441 . . 3 . . . A 7 PHE CD1 . 25177 1 50 . 1 1 7 7 PHE CD2 C 13 131.441 . . 3 . . . A 7 PHE CD2 . 25177 1 51 . 1 1 7 7 PHE CE1 C 13 131.441 . . 3 . . . A 7 PHE CE1 . 25177 1 52 . 1 1 7 7 PHE CE2 C 13 131.441 . . 3 . . . A 7 PHE CE2 . 25177 1 53 . 1 1 7 7 PHE N N 15 120.314 . . 1 . . . A 7 PHE N . 25177 1 54 . 1 1 8 8 LYS H H 1 8.214 . . 1 . . . A 8 LYS H . 25177 1 55 . 1 1 8 8 LYS HA H 1 3.807 . . 1 . . . A 8 LYS HA . 25177 1 56 . 1 1 8 8 LYS HB2 H 1 1.798 . . 2 . . . A 8 LYS HB2 . 25177 1 57 . 1 1 8 8 LYS HB3 H 1 1.727 . . 2 . . . A 8 LYS HB3 . 25177 1 58 . 1 1 8 8 LYS HG2 H 1 1.363 . . 2 . . . A 8 LYS HG2 . 25177 1 59 . 1 1 8 8 LYS HG3 H 1 1.363 . . 2 . . . A 8 LYS HG3 . 25177 1 60 . 1 1 8 8 LYS HD2 H 1 1.753 . . 2 . . . A 8 LYS HD2 . 25177 1 61 . 1 1 8 8 LYS HD3 H 1 1.753 . . 2 . . . A 8 LYS HD3 . 25177 1 62 . 1 1 8 8 LYS HE2 H 1 2.950 . . 2 . . . A 8 LYS HE2 . 25177 1 63 . 1 1 8 8 LYS HE3 H 1 2.950 . . 2 . . . A 8 LYS HE3 . 25177 1 64 . 1 1 8 8 LYS C C 13 179.501 . . 1 . . . A 8 LYS C . 25177 1 65 . 1 1 8 8 LYS CA C 13 60.102 . . 1 . . . A 8 LYS CA . 25177 1 66 . 1 1 8 8 LYS CB C 13 31.793 . . 1 . . . A 8 LYS CB . 25177 1 67 . 1 1 8 8 LYS CG C 13 24.683 . . 1 . . . A 8 LYS CG . 25177 1 68 . 1 1 8 8 LYS CD C 13 29.226 . . 1 . . . A 8 LYS CD . 25177 1 69 . 1 1 8 8 LYS CE C 13 42.084 . . 1 . . . A 8 LYS CE . 25177 1 70 . 1 1 8 8 LYS N N 15 119.370 . . 1 . . . A 8 LYS N . 25177 1 71 . 1 1 9 9 GLN H H 1 7.859 . . 1 . . . A 9 GLN H . 25177 1 72 . 1 1 9 9 GLN HA H 1 4.075 . . 1 . . . A 9 GLN HA . 25177 1 73 . 1 1 9 9 GLN HB2 H 1 2.140 . . 2 . . . A 9 GLN HB2 . 25177 1 74 . 1 1 9 9 GLN HB3 H 1 2.140 . . 2 . . . A 9 GLN HB3 . 25177 1 75 . 1 1 9 9 GLN HG2 H 1 2.398 . . 2 . . . A 9 GLN HG2 . 25177 1 76 . 1 1 9 9 GLN HG3 H 1 2.398 . . 2 . . . A 9 GLN HG3 . 25177 1 77 . 1 1 9 9 GLN C C 13 178.818 . . 1 . . . A 9 GLN C . 25177 1 78 . 1 1 9 9 GLN CA C 13 58.598 . . 1 . . . A 9 GLN CA . 25177 1 79 . 1 1 9 9 GLN CB C 13 28.100 . . 1 . . . A 9 GLN CB . 25177 1 80 . 1 1 9 9 GLN CG C 13 34.019 . . 1 . . . A 9 GLN CG . 25177 1 81 . 1 1 9 9 GLN N N 15 120.219 . . 1 . . . A 9 GLN N . 25177 1 82 . 1 1 10 10 ARG H H 1 8.135 . . 1 . . . A 10 ARG H . 25177 1 83 . 1 1 10 10 ARG HA H 1 4.053 . . 1 . . . A 10 ARG HA . 25177 1 84 . 1 1 10 10 ARG HB2 H 1 2.006 . . 2 . . . A 10 ARG HB2 . 25177 1 85 . 1 1 10 10 ARG HB3 H 1 2.006 . . 2 . . . A 10 ARG HB3 . 25177 1 86 . 1 1 10 10 ARG HG2 H 1 1.608 . . 2 . . . A 10 ARG HG2 . 25177 1 87 . 1 1 10 10 ARG HG3 H 1 1.870 . . 2 . . . A 10 ARG HG3 . 25177 1 88 . 1 1 10 10 ARG HD2 H 1 3.245 . . 2 . . . A 10 ARG HD2 . 25177 1 89 . 1 1 10 10 ARG HD3 H 1 3.041 . . 2 . . . A 10 ARG HD3 . 25177 1 90 . 1 1 10 10 ARG C C 13 179.057 . . 1 . . . A 10 ARG C . 25177 1 91 . 1 1 10 10 ARG CA C 13 59.075 . . 1 . . . A 10 ARG CA . 25177 1 92 . 1 1 10 10 ARG CB C 13 30.535 . . 1 . . . A 10 ARG CB . 25177 1 93 . 1 1 10 10 ARG CG C 13 26.994 . . 1 . . . A 10 ARG CG . 25177 1 94 . 1 1 10 10 ARG CD C 13 44.072 . . 1 . . . A 10 ARG CD . 25177 1 95 . 1 1 10 10 ARG N N 15 122.005 . . 1 . . . A 10 ARG N . 25177 1 96 . 1 1 11 11 LEU H H 1 8.066 . . 1 . . . A 11 LEU H . 25177 1 97 . 1 1 11 11 LEU HA H 1 3.641 . . 1 . . . A 11 LEU HA . 25177 1 98 . 1 1 11 11 LEU HB2 H 1 1.725 . . 2 . . . A 11 LEU HB2 . 25177 1 99 . 1 1 11 11 LEU HB3 H 1 1.410 . . 2 . . . A 11 LEU HB3 . 25177 1 100 . 1 1 11 11 LEU HG H 1 1.455 . . 1 . . . A 11 LEU HG . 25177 1 101 . 1 1 11 11 LEU HD11 H 1 0.688 . . 2 . . . A 11 LEU MD1 . 25177 1 102 . 1 1 11 11 LEU HD12 H 1 0.688 . . 2 . . . A 11 LEU MD1 . 25177 1 103 . 1 1 11 11 LEU HD13 H 1 0.688 . . 2 . . . A 11 LEU MD1 . 25177 1 104 . 1 1 11 11 LEU HD21 H 1 0.757 . . 2 . . . A 11 LEU MD2 . 25177 1 105 . 1 1 11 11 LEU HD22 H 1 0.757 . . 2 . . . A 11 LEU MD2 . 25177 1 106 . 1 1 11 11 LEU HD23 H 1 0.757 . . 2 . . . A 11 LEU MD2 . 25177 1 107 . 1 1 11 11 LEU C C 13 177.921 . . 1 . . . A 11 LEU C . 25177 1 108 . 1 1 11 11 LEU CA C 13 57.226 . . 1 . . . A 11 LEU CA . 25177 1 109 . 1 1 11 11 LEU CB C 13 40.604 . . 1 . . . A 11 LEU CB . 25177 1 110 . 1 1 11 11 LEU CG C 13 26.297 . . 1 . . . A 11 LEU CG . 25177 1 111 . 1 1 11 11 LEU CD1 C 13 23.508 . . 2 . . . A 11 LEU CD1 . 25177 1 112 . 1 1 11 11 LEU CD2 C 13 26.026 . . 2 . . . A 11 LEU CD2 . 25177 1 113 . 1 1 11 11 LEU N N 15 120.796 . . 1 . . . A 11 LEU N . 25177 1 114 . 1 1 12 12 ALA H H 1 7.670 . . 1 . . . A 12 ALA H . 25177 1 115 . 1 1 12 12 ALA HA H 1 4.013 . . 1 . . . A 12 ALA HA . 25177 1 116 . 1 1 12 12 ALA HB1 H 1 1.455 . . 1 . . . A 12 ALA MB . 25177 1 117 . 1 1 12 12 ALA HB2 H 1 1.455 . . 1 . . . A 12 ALA MB . 25177 1 118 . 1 1 12 12 ALA HB3 H 1 1.455 . . 1 . . . A 12 ALA MB . 25177 1 119 . 1 1 12 12 ALA C C 13 180.299 . . 1 . . . A 12 ALA C . 25177 1 120 . 1 1 12 12 ALA CA C 13 55.055 . . 1 . . . A 12 ALA CA . 25177 1 121 . 1 1 12 12 ALA CB C 13 17.431 . . 1 . . . A 12 ALA CB . 25177 1 122 . 1 1 12 12 ALA N N 15 121.596 . . 1 . . . A 12 ALA N . 25177 1 123 . 1 1 13 13 ALA H H 1 7.601 . . 1 . . . A 13 ALA H . 25177 1 124 . 1 1 13 13 ALA HA H 1 4.162 . . 1 . . . A 13 ALA HA . 25177 1 125 . 1 1 13 13 ALA HB1 H 1 1.509 . . 1 . . . A 13 ALA MB . 25177 1 126 . 1 1 13 13 ALA HB2 H 1 1.509 . . 1 . . . A 13 ALA MB . 25177 1 127 . 1 1 13 13 ALA HB3 H 1 1.509 . . 1 . . . A 13 ALA MB . 25177 1 128 . 1 1 13 13 ALA C C 13 180.732 . . 1 . . . A 13 ALA C . 25177 1 129 . 1 1 13 13 ALA CA C 13 54.881 . . 1 . . . A 13 ALA CA . 25177 1 130 . 1 1 13 13 ALA CB C 13 17.816 . . 1 . . . A 13 ALA CB . 25177 1 131 . 1 1 13 13 ALA N N 15 121.486 . . 1 . . . A 13 ALA N . 25177 1 132 . 1 1 14 14 ILE H H 1 7.843 . . 1 . . . A 14 ILE H . 25177 1 133 . 1 1 14 14 ILE HA H 1 3.674 . . 1 . . . A 14 ILE HA . 25177 1 134 . 1 1 14 14 ILE HB H 1 1.912 . . 1 . . . A 14 ILE HB . 25177 1 135 . 1 1 14 14 ILE HG12 H 1 1.653 . . 2 . . . A 14 ILE HG12 . 25177 1 136 . 1 1 14 14 ILE HG13 H 1 1.653 . . 2 . . . A 14 ILE HG13 . 25177 1 137 . 1 1 14 14 ILE HG21 H 1 0.856 . . 1 . . . A 14 ILE MG . 25177 1 138 . 1 1 14 14 ILE HG22 H 1 0.856 . . 1 . . . A 14 ILE MG . 25177 1 139 . 1 1 14 14 ILE HG23 H 1 0.856 . . 1 . . . A 14 ILE MG . 25177 1 140 . 1 1 14 14 ILE HD11 H 1 0.472 . . 1 . . . A 14 ILE MD . 25177 1 141 . 1 1 14 14 ILE HD12 H 1 0.472 . . 1 . . . A 14 ILE MD . 25177 1 142 . 1 1 14 14 ILE HD13 H 1 0.472 . . 1 . . . A 14 ILE MD . 25177 1 143 . 1 1 14 14 ILE C C 13 177.883 . . 1 . . . A 14 ILE C . 25177 1 144 . 1 1 14 14 ILE CA C 13 65.821 . . 1 . . . A 14 ILE CA . 25177 1 145 . 1 1 14 14 ILE CB C 13 38.078 . . 1 . . . A 14 ILE CB . 25177 1 146 . 1 1 14 14 ILE CG1 C 13 29.226 . . 1 . . . A 14 ILE CG1 . 25177 1 147 . 1 1 14 14 ILE CG2 C 13 18.278 . . 1 . . . A 14 ILE CG2 . 25177 1 148 . 1 1 14 14 ILE CD1 C 13 13.466 . . 1 . . . A 14 ILE CD1 . 25177 1 149 . 1 1 14 14 ILE N N 15 121.912 . . 1 . . . A 14 ILE N . 25177 1 150 . 1 1 15 15 LYS H H 1 8.439 . . 1 . . . A 15 LYS H . 25177 1 151 . 1 1 15 15 LYS HA H 1 3.837 . . 1 . . . A 15 LYS HA . 25177 1 152 . 1 1 15 15 LYS HB2 H 1 1.795 . . 2 . . . A 15 LYS HB2 . 25177 1 153 . 1 1 15 15 LYS HB3 H 1 1.795 . . 2 . . . A 15 LYS HB3 . 25177 1 154 . 1 1 15 15 LYS HG2 H 1 1.424 . . 2 . . . A 15 LYS HG2 . 25177 1 155 . 1 1 15 15 LYS HG3 H 1 1.424 . . 2 . . . A 15 LYS HG3 . 25177 1 156 . 1 1 15 15 LYS HD2 H 1 1.620 . . 2 . . . A 15 LYS HD2 . 25177 1 157 . 1 1 15 15 LYS HD3 H 1 1.620 . . 2 . . . A 15 LYS HD3 . 25177 1 158 . 1 1 15 15 LYS HE2 H 1 2.895 . . 2 . . . A 15 LYS HE2 . 25177 1 159 . 1 1 15 15 LYS HE3 H 1 2.895 . . 2 . . . A 15 LYS HE3 . 25177 1 160 . 1 1 15 15 LYS C C 13 178.896 . . 1 . . . A 15 LYS C . 25177 1 161 . 1 1 15 15 LYS CA C 13 60.438 . . 1 . . . A 15 LYS CA . 25177 1 162 . 1 1 15 15 LYS CB C 13 32.117 . . 1 . . . A 15 LYS CB . 25177 1 163 . 1 1 15 15 LYS CG C 13 25.456 . . 1 . . . A 15 LYS CG . 25177 1 164 . 1 1 15 15 LYS CD C 13 29.582 . . 1 . . . A 15 LYS CD . 25177 1 165 . 1 1 15 15 LYS CE C 13 42.071 . . 1 . . . A 15 LYS CE . 25177 1 166 . 1 1 15 15 LYS N N 15 121.705 . . 1 . . . A 15 LYS N . 25177 1 167 . 1 1 16 16 THR H H 1 7.936 . . 1 . . . A 16 THR H . 25177 1 168 . 1 1 16 16 THR HA H 1 3.919 . . 1 . . . A 16 THR HA . 25177 1 169 . 1 1 16 16 THR HB H 1 4.200 . . 1 . . . A 16 THR HB . 25177 1 170 . 1 1 16 16 THR HG21 H 1 1.221 . . 1 . . . A 16 THR MG . 25177 1 171 . 1 1 16 16 THR HG22 H 1 1.221 . . 1 . . . A 16 THR MG . 25177 1 172 . 1 1 16 16 THR HG23 H 1 1.221 . . 1 . . . A 16 THR MG . 25177 1 173 . 1 1 16 16 THR C C 13 176.872 . . 1 . . . A 16 THR C . 25177 1 174 . 1 1 16 16 THR CA C 13 66.297 . . 1 . . . A 16 THR CA . 25177 1 175 . 1 1 16 16 THR CB C 13 69.045 . . 1 . . . A 16 THR CB . 25177 1 176 . 1 1 16 16 THR CG2 C 13 21.933 . . 1 . . . A 16 THR CG2 . 25177 1 177 . 1 1 16 16 THR N N 15 115.218 . . 1 . . . A 16 THR N . 25177 1 178 . 1 1 17 17 ARG H H 1 7.781 . . 1 . . . A 17 ARG H . 25177 1 179 . 1 1 17 17 ARG HA H 1 4.019 . . 1 . . . A 17 ARG HA . 25177 1 180 . 1 1 17 17 ARG HB2 H 1 1.965 . . 2 . . . A 17 ARG HB2 . 25177 1 181 . 1 1 17 17 ARG HB3 H 1 1.965 . . 2 . . . A 17 ARG HB3 . 25177 1 182 . 1 1 17 17 ARG HG2 H 1 1.727 . . 2 . . . A 17 ARG HG2 . 25177 1 183 . 1 1 17 17 ARG HG3 H 1 1.584 . . 2 . . . A 17 ARG HG3 . 25177 1 184 . 1 1 17 17 ARG HD2 H 1 3.196 . . 2 . . . A 17 ARG HD2 . 25177 1 185 . 1 1 17 17 ARG HD3 H 1 3.150 . . 2 . . . A 17 ARG HD3 . 25177 1 186 . 1 1 17 17 ARG C C 13 178.281 . . 1 . . . A 17 ARG C . 25177 1 187 . 1 1 17 17 ARG CA C 13 58.970 . . 1 . . . A 17 ARG CA . 25177 1 188 . 1 1 17 17 ARG CB C 13 30.138 . . 1 . . . A 17 ARG CB . 25177 1 189 . 1 1 17 17 ARG CG C 13 28.077 . . 1 . . . A 17 ARG CG . 25177 1 190 . 1 1 17 17 ARG CD C 13 43.331 . . 1 . . . A 17 ARG CD . 25177 1 191 . 1 1 17 17 ARG N N 15 122.508 . . 1 . . . A 17 ARG N . 25177 1 192 . 1 1 18 18 CYS H H 1 8.158 . . 1 . . . A 18 CYS H . 25177 1 193 . 1 1 18 18 CYS HA H 1 3.474 . . 1 . . . A 18 CYS HA . 25177 1 194 . 1 1 18 18 CYS HB2 H 1 2.816 . . 2 . . . A 18 CYS HB2 . 25177 1 195 . 1 1 18 18 CYS HB3 H 1 2.975 . . 2 . . . A 18 CYS HB3 . 25177 1 196 . 1 1 18 18 CYS C C 13 176.151 . . 1 . . . A 18 CYS C . 25177 1 197 . 1 1 18 18 CYS CA C 13 61.355 . . 1 . . . A 18 CYS CA . 25177 1 198 . 1 1 18 18 CYS CB C 13 26.572 . . 1 . . . A 18 CYS CB . 25177 1 199 . 1 1 18 18 CYS N N 15 119.296 . . 1 . . . A 18 CYS N . 25177 1 200 . 1 1 19 19 GLN H H 1 7.523 . . 1 . . . A 19 GLN H . 25177 1 201 . 1 1 19 19 GLN HA H 1 4.040 . . 1 . . . A 19 GLN HA . 25177 1 202 . 1 1 19 19 GLN HB2 H 1 2.140 . . 2 . . . A 19 GLN HB2 . 25177 1 203 . 1 1 19 19 GLN HB3 H 1 2.140 . . 2 . . . A 19 GLN HB3 . 25177 1 204 . 1 1 19 19 GLN HG2 H 1 2.494 . . 2 . . . A 19 GLN HG2 . 25177 1 205 . 1 1 19 19 GLN HG3 H 1 2.494 . . 2 . . . A 19 GLN HG3 . 25177 1 206 . 1 1 19 19 GLN C C 13 176.178 . . 1 . . . A 19 GLN C . 25177 1 207 . 1 1 19 19 GLN CA C 13 57.379 . . 1 . . . A 19 GLN CA . 25177 1 208 . 1 1 19 19 GLN CB C 13 28.284 . . 1 . . . A 19 GLN CB . 25177 1 209 . 1 1 19 19 GLN CG C 13 34.216 . . 1 . . . A 19 GLN CG . 25177 1 210 . 1 1 19 19 GLN N N 15 116.825 . . 1 . . . A 19 GLN N . 25177 1 211 . 1 1 20 20 ALA H H 1 7.322 . . 1 . . . A 20 ALA H . 25177 1 212 . 1 1 20 20 ALA HA H 1 4.361 . . 1 . . . A 20 ALA HA . 25177 1 213 . 1 1 20 20 ALA HB1 H 1 1.356 . . 1 . . . A 20 ALA MB . 25177 1 214 . 1 1 20 20 ALA HB2 H 1 1.356 . . 1 . . . A 20 ALA MB . 25177 1 215 . 1 1 20 20 ALA HB3 H 1 1.356 . . 1 . . . A 20 ALA MB . 25177 1 216 . 1 1 20 20 ALA C C 13 177.491 . . 1 . . . A 20 ALA C . 25177 1 217 . 1 1 20 20 ALA CA C 13 51.870 . . 1 . . . A 20 ALA CA . 25177 1 218 . 1 1 20 20 ALA CB C 13 19.191 . . 1 . . . A 20 ALA CB . 25177 1 219 . 1 1 20 20 ALA N N 15 121.265 . . 1 . . . A 20 ALA N . 25177 1 220 . 1 1 21 21 LEU H H 1 7.200 . . 1 . . . A 21 LEU H . 25177 1 221 . 1 1 21 21 LEU HA H 1 4.030 . . 1 . . . A 21 LEU HA . 25177 1 222 . 1 1 21 21 LEU HB2 H 1 1.549 . . 2 . . . A 21 LEU HB2 . 25177 1 223 . 1 1 21 21 LEU HB3 H 1 1.338 . . 2 . . . A 21 LEU HB3 . 25177 1 224 . 1 1 21 21 LEU HG H 1 1.667 . . 1 . . . A 21 LEU HG . 25177 1 225 . 1 1 21 21 LEU HD11 H 1 0.688 . . 2 . . . A 21 LEU MD1 . 25177 1 226 . 1 1 21 21 LEU HD12 H 1 0.688 . . 2 . . . A 21 LEU MD1 . 25177 1 227 . 1 1 21 21 LEU HD13 H 1 0.688 . . 2 . . . A 21 LEU MD1 . 25177 1 228 . 1 1 21 21 LEU HD21 H 1 0.700 . . 2 . . . A 21 LEU MD2 . 25177 1 229 . 1 1 21 21 LEU HD22 H 1 0.700 . . 2 . . . A 21 LEU MD2 . 25177 1 230 . 1 1 21 21 LEU HD23 H 1 0.700 . . 2 . . . A 21 LEU MD2 . 25177 1 231 . 1 1 21 21 LEU C C 13 177.889 . . 1 . . . A 21 LEU C . 25177 1 232 . 1 1 21 21 LEU CA C 13 55.960 . . 1 . . . A 21 LEU CA . 25177 1 233 . 1 1 21 21 LEU CB C 13 42.488 . . 1 . . . A 21 LEU CB . 25177 1 234 . 1 1 21 21 LEU CG C 13 26.575 . . 1 . . . A 21 LEU CG . 25177 1 235 . 1 1 21 21 LEU CD1 C 13 23.508 . . 2 . . . A 21 LEU CD1 . 25177 1 236 . 1 1 21 21 LEU CD2 C 13 25.378 . . 2 . . . A 21 LEU CD2 . 25177 1 237 . 1 1 21 21 LEU N N 15 120.570 . . 1 . . . A 21 LEU N . 25177 1 238 . 1 1 22 22 GLY H H 1 8.454 . . 1 . . . A 22 GLY H . 25177 1 239 . 1 1 22 22 GLY HA2 H 1 4.029 . . 2 . . . A 22 GLY HA2 . 25177 1 240 . 1 1 22 22 GLY HA3 H 1 3.983 . . 2 . . . A 22 GLY HA3 . 25177 1 241 . 1 1 22 22 GLY C C 13 174.896 . . 1 . . . A 22 GLY C . 25177 1 242 . 1 1 22 22 GLY CA C 13 45.562 . . 1 . . . A 22 GLY CA . 25177 1 243 . 1 1 22 22 GLY N N 15 109.881 . . 1 . . . A 22 GLY N . 25177 1 244 . 1 1 23 23 GLY H H 1 7.759 . . 1 . . . A 23 GLY H . 25177 1 245 . 1 1 23 23 GLY HA2 H 1 3.890 . . 2 . . . A 23 GLY HA2 . 25177 1 246 . 1 1 23 23 GLY HA3 H 1 3.890 . . 2 . . . A 23 GLY HA3 . 25177 1 247 . 1 1 23 23 GLY C C 13 174.347 . . 1 . . . A 23 GLY C . 25177 1 248 . 1 1 23 23 GLY CA C 13 45.514 . . 1 . . . A 23 GLY CA . 25177 1 249 . 1 1 23 23 GLY N N 15 107.014 . . 1 . . . A 23 GLY N . 25177 1 250 . 1 1 24 24 SER H H 1 8.096 . . 1 . . . A 24 SER H . 25177 1 251 . 1 1 24 24 SER HA H 1 4.519 . . 1 . . . A 24 SER HA . 25177 1 252 . 1 1 24 24 SER HB2 H 1 3.991 . . 2 . . . A 24 SER HB2 . 25177 1 253 . 1 1 24 24 SER HB3 H 1 3.991 . . 2 . . . A 24 SER HB3 . 25177 1 254 . 1 1 24 24 SER C C 13 175.184 . . 1 . . . A 24 SER C . 25177 1 255 . 1 1 24 24 SER CA C 13 57.853 . . 1 . . . A 24 SER CA . 25177 1 256 . 1 1 24 24 SER CB C 13 64.487 . . 1 . . . A 24 SER CB . 25177 1 257 . 1 1 24 24 SER N N 15 116.572 . . 1 . . . A 24 SER N . 25177 1 258 . 1 1 25 25 GLU H H 1 9.042 . . 1 . . . A 25 GLU H . 25177 1 259 . 1 1 25 25 GLU HA H 1 3.853 . . 1 . . . A 25 GLU HA . 25177 1 260 . 1 1 25 25 GLU HB2 H 1 1.957 . . 2 . . . A 25 GLU HB2 . 25177 1 261 . 1 1 25 25 GLU HB3 H 1 1.957 . . 2 . . . A 25 GLU HB3 . 25177 1 262 . 1 1 25 25 GLU HG2 H 1 2.115 . . 2 . . . A 25 GLU HG2 . 25177 1 263 . 1 1 25 25 GLU HG3 H 1 2.115 . . 2 . . . A 25 GLU HG3 . 25177 1 264 . 1 1 25 25 GLU C C 13 178.773 . . 1 . . . A 25 GLU C . 25177 1 265 . 1 1 25 25 GLU CA C 13 59.974 . . 1 . . . A 25 GLU CA . 25177 1 266 . 1 1 25 25 GLU CB C 13 29.182 . . 1 . . . A 25 GLU CB . 25177 1 267 . 1 1 25 25 GLU CG C 13 36.738 . . 1 . . . A 25 GLU CG . 25177 1 268 . 1 1 25 25 GLU N N 15 126.083 . . 1 . . . A 25 GLU N . 25177 1 269 . 1 1 26 26 ALA H H 1 8.514 . . 1 . . . A 26 ALA H . 25177 1 270 . 1 1 26 26 ALA HA H 1 4.147 . . 1 . . . A 26 ALA HA . 25177 1 271 . 1 1 26 26 ALA HB1 H 1 1.398 . . 1 . . . A 26 ALA MB . 25177 1 272 . 1 1 26 26 ALA HB2 H 1 1.398 . . 1 . . . A 26 ALA MB . 25177 1 273 . 1 1 26 26 ALA HB3 H 1 1.398 . . 1 . . . A 26 ALA MB . 25177 1 274 . 1 1 26 26 ALA C C 13 180.987 . . 1 . . . A 26 ALA C . 25177 1 275 . 1 1 26 26 ALA CA C 13 54.991 . . 1 . . . A 26 ALA CA . 25177 1 276 . 1 1 26 26 ALA CB C 13 18.099 . . 1 . . . A 26 ALA CB . 25177 1 277 . 1 1 26 26 ALA N N 15 121.614 . . 1 . . . A 26 ALA N . 25177 1 278 . 1 1 27 27 GLU H H 1 7.757 . . 1 . . . A 27 GLU H . 25177 1 279 . 1 1 27 27 GLU HA H 1 4.111 . . 1 . . . A 27 GLU HA . 25177 1 280 . 1 1 27 27 GLU HB2 H 1 2.087 . . 2 . . . A 27 GLU HB2 . 25177 1 281 . 1 1 27 27 GLU HB3 H 1 2.087 . . 2 . . . A 27 GLU HB3 . 25177 1 282 . 1 1 27 27 GLU HG2 H 1 2.281 . . 2 . . . A 27 GLU HG2 . 25177 1 283 . 1 1 27 27 GLU HG3 H 1 2.281 . . 2 . . . A 27 GLU HG3 . 25177 1 284 . 1 1 27 27 GLU C C 13 179.198 . . 1 . . . A 27 GLU C . 25177 1 285 . 1 1 27 27 GLU CA C 13 58.826 . . 1 . . . A 27 GLU CA . 25177 1 286 . 1 1 27 27 GLU CB C 13 29.958 . . 1 . . . A 27 GLU CB . 25177 1 287 . 1 1 27 27 GLU CG C 13 36.938 . . 1 . . . A 27 GLU CG . 25177 1 288 . 1 1 27 27 GLU N N 15 119.564 . . 1 . . . A 27 GLU N . 25177 1 289 . 1 1 28 28 CYS H H 1 8.145 . . 1 . . . A 28 CYS H . 25177 1 290 . 1 1 28 28 CYS HA H 1 4.131 . . 1 . . . A 28 CYS HA . 25177 1 291 . 1 1 28 28 CYS HB2 H 1 2.971 . . 2 . . . A 28 CYS HB2 . 25177 1 292 . 1 1 28 28 CYS HB3 H 1 2.971 . . 2 . . . A 28 CYS HB3 . 25177 1 293 . 1 1 28 28 CYS C C 13 176.521 . . 1 . . . A 28 CYS C . 25177 1 294 . 1 1 28 28 CYS CA C 13 63.711 . . 1 . . . A 28 CYS CA . 25177 1 295 . 1 1 28 28 CYS CB C 13 26.601 . . 1 . . . A 28 CYS CB . 25177 1 296 . 1 1 28 28 CYS N N 15 120.060 . . 1 . . . A 28 CYS N . 25177 1 297 . 1 1 29 29 ALA H H 1 8.342 . . 1 . . . A 29 ALA H . 25177 1 298 . 1 1 29 29 ALA HA H 1 4.210 . . 1 . . . A 29 ALA HA . 25177 1 299 . 1 1 29 29 ALA HB1 H 1 1.483 . . 1 . . . A 29 ALA MB . 25177 1 300 . 1 1 29 29 ALA HB2 H 1 1.483 . . 1 . . . A 29 ALA MB . 25177 1 301 . 1 1 29 29 ALA HB3 H 1 1.483 . . 1 . . . A 29 ALA MB . 25177 1 302 . 1 1 29 29 ALA C C 13 179.659 . . 1 . . . A 29 ALA C . 25177 1 303 . 1 1 29 29 ALA CA C 13 54.894 . . 1 . . . A 29 ALA CA . 25177 1 304 . 1 1 29 29 ALA CB C 13 17.701 . . 1 . . . A 29 ALA CB . 25177 1 305 . 1 1 29 29 ALA N N 15 122.930 . . 1 . . . A 29 ALA N . 25177 1 306 . 1 1 30 30 ALA H H 1 7.676 . . 1 . . . A 30 ALA H . 25177 1 307 . 1 1 30 30 ALA HA H 1 4.225 . . 1 . . . A 30 ALA HA . 25177 1 308 . 1 1 30 30 ALA HB1 H 1 1.455 . . 1 . . . A 30 ALA MB . 25177 1 309 . 1 1 30 30 ALA HB2 H 1 1.455 . . 1 . . . A 30 ALA MB . 25177 1 310 . 1 1 30 30 ALA HB3 H 1 1.455 . . 1 . . . A 30 ALA MB . 25177 1 311 . 1 1 30 30 ALA C C 13 180.452 . . 1 . . . A 30 ALA C . 25177 1 312 . 1 1 30 30 ALA CA C 13 54.960 . . 1 . . . A 30 ALA CA . 25177 1 313 . 1 1 30 30 ALA CB C 13 17.749 . . 1 . . . A 30 ALA CB . 25177 1 314 . 1 1 30 30 ALA N N 15 121.235 . . 1 . . . A 30 ALA N . 25177 1 315 . 1 1 31 31 PHE H H 1 8.086 . . 1 . . . A 31 PHE H . 25177 1 316 . 1 1 31 31 PHE HA H 1 4.341 . . 1 . . . A 31 PHE HA . 25177 1 317 . 1 1 31 31 PHE HB2 H 1 3.245 . . 2 . . . A 31 PHE HB2 . 25177 1 318 . 1 1 31 31 PHE HB3 H 1 3.245 . . 2 . . . A 31 PHE HB3 . 25177 1 319 . 1 1 31 31 PHE HD1 H 1 6.745 . . 3 . . . A 31 PHE HD1 . 25177 1 320 . 1 1 31 31 PHE HD2 H 1 6.745 . . 3 . . . A 31 PHE HD2 . 25177 1 321 . 1 1 31 31 PHE HE1 H 1 7.246 . . 3 . . . A 31 PHE HE1 . 25177 1 322 . 1 1 31 31 PHE HE2 H 1 7.246 . . 3 . . . A 31 PHE HE2 . 25177 1 323 . 1 1 31 31 PHE C C 13 177.355 . . 1 . . . A 31 PHE C . 25177 1 324 . 1 1 31 31 PHE CA C 13 61.019 . . 1 . . . A 31 PHE CA . 25177 1 325 . 1 1 31 31 PHE CB C 13 39.314 . . 1 . . . A 31 PHE CB . 25177 1 326 . 1 1 31 31 PHE CD1 C 13 133.575 . . 3 . . . A 31 PHE CD1 . 25177 1 327 . 1 1 31 31 PHE CD2 C 13 133.575 . . 3 . . . A 31 PHE CD2 . 25177 1 328 . 1 1 31 31 PHE CE1 C 13 132.321 . . 3 . . . A 31 PHE CE1 . 25177 1 329 . 1 1 31 31 PHE CE2 C 13 132.321 . . 3 . . . A 31 PHE CE2 . 25177 1 330 . 1 1 31 31 PHE N N 15 121.297 . . 1 . . . A 31 PHE N . 25177 1 331 . 1 1 32 32 GLU H H 1 8.417 . . 1 . . . A 32 GLU H . 25177 1 332 . 1 1 32 32 GLU HA H 1 3.784 . . 1 . . . A 32 GLU HA . 25177 1 333 . 1 1 32 32 GLU HB2 H 1 2.091 . . 2 . . . A 32 GLU HB2 . 25177 1 334 . 1 1 32 32 GLU HB3 H 1 2.204 . . 2 . . . A 32 GLU HB3 . 25177 1 335 . 1 1 32 32 GLU HG2 H 1 2.469 . . 2 . . . A 32 GLU HG2 . 25177 1 336 . 1 1 32 32 GLU HG3 H 1 2.469 . . 2 . . . A 32 GLU HG3 . 25177 1 337 . 1 1 32 32 GLU C C 13 178.906 . . 1 . . . A 32 GLU C . 25177 1 338 . 1 1 32 32 GLU CA C 13 59.944 . . 1 . . . A 32 GLU CA . 25177 1 339 . 1 1 32 32 GLU CB C 13 28.943 . . 1 . . . A 32 GLU CB . 25177 1 340 . 1 1 32 32 GLU CG C 13 36.694 . . 1 . . . A 32 GLU CG . 25177 1 341 . 1 1 32 32 GLU N N 15 119.861 . . 1 . . . A 32 GLU N . 25177 1 342 . 1 1 33 33 LYS H H 1 7.491 . . 1 . . . A 33 LYS H . 25177 1 343 . 1 1 33 33 LYS HA H 1 4.044 . . 1 . . . A 33 LYS HA . 25177 1 344 . 1 1 33 33 LYS HB2 H 1 1.917 . . 2 . . . A 33 LYS HB2 . 25177 1 345 . 1 1 33 33 LYS HB3 H 1 1.917 . . 2 . . . A 33 LYS HB3 . 25177 1 346 . 1 1 33 33 LYS HG2 H 1 1.408 . . 2 . . . A 33 LYS HG2 . 25177 1 347 . 1 1 33 33 LYS HG3 H 1 1.408 . . 2 . . . A 33 LYS HG3 . 25177 1 348 . 1 1 33 33 LYS HD2 H 1 1.620 . . 2 . . . A 33 LYS HD2 . 25177 1 349 . 1 1 33 33 LYS HD3 H 1 1.620 . . 2 . . . A 33 LYS HD3 . 25177 1 350 . 1 1 33 33 LYS C C 13 179.471 . . 1 . . . A 33 LYS C . 25177 1 351 . 1 1 33 33 LYS CA C 13 59.397 . . 1 . . . A 33 LYS CA . 25177 1 352 . 1 1 33 33 LYS CB C 13 32.231 . . 1 . . . A 33 LYS CB . 25177 1 353 . 1 1 33 33 LYS CG C 13 25.419 . . 1 . . . A 33 LYS CG . 25177 1 354 . 1 1 33 33 LYS CD C 13 29.582 . . 1 . . . A 33 LYS CD . 25177 1 355 . 1 1 33 33 LYS CE C 13 42.246 . . 1 . . . A 33 LYS CE . 25177 1 356 . 1 1 33 33 LYS N N 15 118.133 . . 1 . . . A 33 LYS N . 25177 1 357 . 1 1 34 34 GLU H H 1 7.699 . . 1 . . . A 34 GLU H . 25177 1 358 . 1 1 34 34 GLU HA H 1 4.117 . . 1 . . . A 34 GLU HA . 25177 1 359 . 1 1 34 34 GLU HB2 H 1 2.063 . . 2 . . . A 34 GLU HB2 . 25177 1 360 . 1 1 34 34 GLU HB3 H 1 2.063 . . 2 . . . A 34 GLU HB3 . 25177 1 361 . 1 1 34 34 GLU HG2 H 1 2.302 . . 2 . . . A 34 GLU HG2 . 25177 1 362 . 1 1 34 34 GLU HG3 H 1 2.302 . . 2 . . . A 34 GLU HG3 . 25177 1 363 . 1 1 34 34 GLU C C 13 179.955 . . 1 . . . A 34 GLU C . 25177 1 364 . 1 1 34 34 GLU CA C 13 59.516 . . 1 . . . A 34 GLU CA . 25177 1 365 . 1 1 34 34 GLU CB C 13 29.463 . . 1 . . . A 34 GLU CB . 25177 1 366 . 1 1 34 34 GLU CG C 13 36.228 . . 1 . . . A 34 GLU CG . 25177 1 367 . 1 1 34 34 GLU N N 15 121.763 . . 1 . . . A 34 GLU N . 25177 1 368 . 1 1 35 35 ILE H H 1 8.120 . . 1 . . . A 35 ILE H . 25177 1 369 . 1 1 35 35 ILE HA H 1 3.783 . . 1 . . . A 35 ILE HA . 25177 1 370 . 1 1 35 35 ILE HB H 1 1.665 . . 1 . . . A 35 ILE HB . 25177 1 371 . 1 1 35 35 ILE HG12 H 1 1.491 . . 2 . . . A 35 ILE HG12 . 25177 1 372 . 1 1 35 35 ILE HG13 H 1 1.491 . . 2 . . . A 35 ILE HG13 . 25177 1 373 . 1 1 35 35 ILE HG21 H 1 0.856 . . 1 . . . A 35 ILE MG . 25177 1 374 . 1 1 35 35 ILE HG22 H 1 0.856 . . 1 . . . A 35 ILE MG . 25177 1 375 . 1 1 35 35 ILE HG23 H 1 0.856 . . 1 . . . A 35 ILE MG . 25177 1 376 . 1 1 35 35 ILE HD11 H 1 0.696 . . 1 . . . A 35 ILE MD . 25177 1 377 . 1 1 35 35 ILE HD12 H 1 0.696 . . 1 . . . A 35 ILE MD . 25177 1 378 . 1 1 35 35 ILE HD13 H 1 0.696 . . 1 . . . A 35 ILE MD . 25177 1 379 . 1 1 35 35 ILE C C 13 177.219 . . 1 . . . A 35 ILE C . 25177 1 380 . 1 1 35 35 ILE CA C 13 63.961 . . 1 . . . A 35 ILE CA . 25177 1 381 . 1 1 35 35 ILE CB C 13 37.656 . . 1 . . . A 35 ILE CB . 25177 1 382 . 1 1 35 35 ILE CG1 C 13 28.854 . . 1 . . . A 35 ILE CG1 . 25177 1 383 . 1 1 35 35 ILE CG2 C 13 18.278 . . 1 . . . A 35 ILE CG2 . 25177 1 384 . 1 1 35 35 ILE CD1 C 13 13.728 . . 1 . . . A 35 ILE CD1 . 25177 1 385 . 1 1 35 35 ILE N N 15 121.167 . . 1 . . . A 35 ILE N . 25177 1 386 . 1 1 36 36 ALA H H 1 8.161 . . 1 . . . A 36 ALA H . 25177 1 387 . 1 1 36 36 ALA HA H 1 4.346 . . 1 . . . A 36 ALA HA . 25177 1 388 . 1 1 36 36 ALA HB1 H 1 1.476 . . 1 . . . A 36 ALA MB . 25177 1 389 . 1 1 36 36 ALA HB2 H 1 1.476 . . 1 . . . A 36 ALA MB . 25177 1 390 . 1 1 36 36 ALA HB3 H 1 1.476 . . 1 . . . A 36 ALA MB . 25177 1 391 . 1 1 36 36 ALA C C 13 180.915 . . 1 . . . A 36 ALA C . 25177 1 392 . 1 1 36 36 ALA CA C 13 55.004 . . 1 . . . A 36 ALA CA . 25177 1 393 . 1 1 36 36 ALA CB C 13 17.760 . . 1 . . . A 36 ALA CB . 25177 1 394 . 1 1 36 36 ALA N N 15 124.132 . . 1 . . . A 36 ALA N . 25177 1 395 . 1 1 37 37 ALA H H 1 7.887 . . 1 . . . A 37 ALA H . 25177 1 396 . 1 1 37 37 ALA HA H 1 4.190 . . 1 . . . A 37 ALA HA . 25177 1 397 . 1 1 37 37 ALA HB1 H 1 1.476 . . 1 . . . A 37 ALA MB . 25177 1 398 . 1 1 37 37 ALA HB2 H 1 1.476 . . 1 . . . A 37 ALA MB . 25177 1 399 . 1 1 37 37 ALA HB3 H 1 1.476 . . 1 . . . A 37 ALA MB . 25177 1 400 . 1 1 37 37 ALA C C 13 180.126 . . 1 . . . A 37 ALA C . 25177 1 401 . 1 1 37 37 ALA CA C 13 55.040 . . 1 . . . A 37 ALA CA . 25177 1 402 . 1 1 37 37 ALA CB C 13 17.600 . . 1 . . . A 37 ALA CB . 25177 1 403 . 1 1 37 37 ALA N N 15 121.980 . . 1 . . . A 37 ALA N . 25177 1 404 . 1 1 38 38 PHE H H 1 7.751 . . 1 . . . A 38 PHE H . 25177 1 405 . 1 1 38 38 PHE HA H 1 4.193 . . 1 . . . A 38 PHE HA . 25177 1 406 . 1 1 38 38 PHE HB2 H 1 3.356 . . 2 . . . A 38 PHE HB2 . 25177 1 407 . 1 1 38 38 PHE HB3 H 1 3.143 . . 2 . . . A 38 PHE HB3 . 25177 1 408 . 1 1 38 38 PHE HD1 H 1 7.053 . . 3 . . . A 38 PHE HD1 . 25177 1 409 . 1 1 38 38 PHE HD2 H 1 7.053 . . 3 . . . A 38 PHE HD2 . 25177 1 410 . 1 1 38 38 PHE HE1 H 1 7.143 . . 3 . . . A 38 PHE HE1 . 25177 1 411 . 1 1 38 38 PHE HE2 H 1 7.143 . . 3 . . . A 38 PHE HE2 . 25177 1 412 . 1 1 38 38 PHE C C 13 177.044 . . 1 . . . A 38 PHE C . 25177 1 413 . 1 1 38 38 PHE CA C 13 61.485 . . 1 . . . A 38 PHE CA . 25177 1 414 . 1 1 38 38 PHE CB C 13 39.077 . . 1 . . . A 38 PHE CB . 25177 1 415 . 1 1 38 38 PHE CD1 C 13 133.808 . . 3 . . . A 38 PHE CD1 . 25177 1 416 . 1 1 38 38 PHE CD2 C 13 133.808 . . 3 . . . A 38 PHE CD2 . 25177 1 417 . 1 1 38 38 PHE CE1 C 13 131.555 . . 3 . . . A 38 PHE CE1 . 25177 1 418 . 1 1 38 38 PHE CE2 C 13 131.555 . . 3 . . . A 38 PHE CE2 . 25177 1 419 . 1 1 38 38 PHE N N 15 121.517 . . 1 . . . A 38 PHE N . 25177 1 420 . 1 1 39 39 GLU H H 1 8.746 . . 1 . . . A 39 GLU H . 25177 1 421 . 1 1 39 39 GLU HA H 1 3.638 . . 1 . . . A 39 GLU HA . 25177 1 422 . 1 1 39 39 GLU HB2 H 1 2.291 . . 2 . . . A 39 GLU HB2 . 25177 1 423 . 1 1 39 39 GLU HB3 H 1 2.291 . . 2 . . . A 39 GLU HB3 . 25177 1 424 . 1 1 39 39 GLU HG2 H 1 2.550 . . 2 . . . A 39 GLU HG2 . 25177 1 425 . 1 1 39 39 GLU HG3 H 1 2.081 . . 2 . . . A 39 GLU HG3 . 25177 1 426 . 1 1 39 39 GLU C C 13 179.591 . . 1 . . . A 39 GLU C . 25177 1 427 . 1 1 39 39 GLU CA C 13 60.421 . . 1 . . . A 39 GLU CA . 25177 1 428 . 1 1 39 39 GLU CB C 13 29.862 . . 1 . . . A 39 GLU CB . 25177 1 429 . 1 1 39 39 GLU CG C 13 37.828 . . 1 . . . A 39 GLU CG . 25177 1 430 . 1 1 39 39 GLU N N 15 118.815 . . 1 . . . A 39 GLU N . 25177 1 431 . 1 1 40 40 SER H H 1 8.171 . . 1 . . . A 40 SER H . 25177 1 432 . 1 1 40 40 SER HA H 1 4.176 . . 1 . . . A 40 SER HA . 25177 1 433 . 1 1 40 40 SER HB2 H 1 3.995 . . 2 . . . A 40 SER HB2 . 25177 1 434 . 1 1 40 40 SER HB3 H 1 3.995 . . 2 . . . A 40 SER HB3 . 25177 1 435 . 1 1 40 40 SER C C 13 177.354 . . 1 . . . A 40 SER C . 25177 1 436 . 1 1 40 40 SER CA C 13 61.771 . . 1 . . . A 40 SER CA . 25177 1 437 . 1 1 40 40 SER CB C 13 62.786 . . 1 . . . A 40 SER CB . 25177 1 438 . 1 1 40 40 SER N N 15 115.384 . . 1 . . . A 40 SER N . 25177 1 439 . 1 1 41 41 GLU H H 1 7.819 . . 1 . . . A 41 GLU H . 25177 1 440 . 1 1 41 41 GLU HA H 1 4.073 . . 1 . . . A 41 GLU HA . 25177 1 441 . 1 1 41 41 GLU HB2 H 1 2.153 . . 2 . . . A 41 GLU HB2 . 25177 1 442 . 1 1 41 41 GLU HB3 H 1 2.153 . . 2 . . . A 41 GLU HB3 . 25177 1 443 . 1 1 41 41 GLU HG2 H 1 2.527 . . 2 . . . A 41 GLU HG2 . 25177 1 444 . 1 1 41 41 GLU HG3 H 1 2.527 . . 2 . . . A 41 GLU HG3 . 25177 1 445 . 1 1 41 41 GLU C C 13 179.360 . . 1 . . . A 41 GLU C . 25177 1 446 . 1 1 41 41 GLU CA C 13 59.510 . . 1 . . . A 41 GLU CA . 25177 1 447 . 1 1 41 41 GLU CB C 13 29.521 . . 1 . . . A 41 GLU CB . 25177 1 448 . 1 1 41 41 GLU CG C 13 36.855 . . 1 . . . A 41 GLU CG . 25177 1 449 . 1 1 41 41 GLU N N 15 123.650 . . 1 . . . A 41 GLU N . 25177 1 450 . 1 1 42 42 LEU H H 1 7.816 . . 1 . . . A 42 LEU H . 25177 1 451 . 1 1 42 42 LEU HA H 1 3.767 . . 1 . . . A 42 LEU HA . 25177 1 452 . 1 1 42 42 LEU HB2 H 1 1.458 . . 2 . . . A 42 LEU HB2 . 25177 1 453 . 1 1 42 42 LEU HB3 H 1 1.352 . . 2 . . . A 42 LEU HB3 . 25177 1 454 . 1 1 42 42 LEU HG H 1 1.245 . . 1 . . . A 42 LEU HG . 25177 1 455 . 1 1 42 42 LEU HD11 H 1 0.291 . . 2 . . . A 42 LEU MD1 . 25177 1 456 . 1 1 42 42 LEU HD12 H 1 0.291 . . 2 . . . A 42 LEU MD1 . 25177 1 457 . 1 1 42 42 LEU HD13 H 1 0.291 . . 2 . . . A 42 LEU MD1 . 25177 1 458 . 1 1 42 42 LEU HD21 H 1 0.456 . . 2 . . . A 42 LEU MD2 . 25177 1 459 . 1 1 42 42 LEU HD22 H 1 0.456 . . 2 . . . A 42 LEU MD2 . 25177 1 460 . 1 1 42 42 LEU HD23 H 1 0.456 . . 2 . . . A 42 LEU MD2 . 25177 1 461 . 1 1 42 42 LEU C C 13 179.152 . . 1 . . . A 42 LEU C . 25177 1 462 . 1 1 42 42 LEU CA C 13 56.964 . . 1 . . . A 42 LEU CA . 25177 1 463 . 1 1 42 42 LEU CB C 13 41.492 . . 1 . . . A 42 LEU CB . 25177 1 464 . 1 1 42 42 LEU CG C 13 25.441 . . 1 . . . A 42 LEU CG . 25177 1 465 . 1 1 42 42 LEU CD1 C 13 23.534 . . 2 . . . A 42 LEU CD1 . 25177 1 466 . 1 1 42 42 LEU CD2 C 13 25.260 . . 2 . . . A 42 LEU CD2 . 25177 1 467 . 1 1 42 42 LEU N N 15 119.352 . . 1 . . . A 42 LEU N . 25177 1 468 . 1 1 43 43 GLN H H 1 7.785 . . 1 . . . A 43 GLN H . 25177 1 469 . 1 1 43 43 GLN HA H 1 3.958 . . 1 . . . A 43 GLN HA . 25177 1 470 . 1 1 43 43 GLN HB2 H 1 2.140 . . 2 . . . A 43 GLN HB2 . 25177 1 471 . 1 1 43 43 GLN HB3 H 1 2.140 . . 2 . . . A 43 GLN HB3 . 25177 1 472 . 1 1 43 43 GLN HG2 H 1 2.470 . . 2 . . . A 43 GLN HG2 . 25177 1 473 . 1 1 43 43 GLN HG3 H 1 2.470 . . 2 . . . A 43 GLN HG3 . 25177 1 474 . 1 1 43 43 GLN C C 13 177.081 . . 1 . . . A 43 GLN C . 25177 1 475 . 1 1 43 43 GLN CA C 13 58.165 . . 1 . . . A 43 GLN CA . 25177 1 476 . 1 1 43 43 GLN CB C 13 28.207 . . 1 . . . A 43 GLN CB . 25177 1 477 . 1 1 43 43 GLN CG C 13 33.852 . . 1 . . . A 43 GLN CG . 25177 1 478 . 1 1 43 43 GLN N N 15 118.423 . . 1 . . . A 43 GLN N . 25177 1 479 . 1 1 44 44 ALA H H 1 7.380 . . 1 . . . A 44 ALA H . 25177 1 480 . 1 1 44 44 ALA HA H 1 4.161 . . 1 . . . A 44 ALA HA . 25177 1 481 . 1 1 44 44 ALA HB1 H 1 1.366 . . 1 . . . A 44 ALA MB . 25177 1 482 . 1 1 44 44 ALA HB2 H 1 1.366 . . 1 . . . A 44 ALA MB . 25177 1 483 . 1 1 44 44 ALA HB3 H 1 1.366 . . 1 . . . A 44 ALA MB . 25177 1 484 . 1 1 44 44 ALA C C 13 177.823 . . 1 . . . A 44 ALA C . 25177 1 485 . 1 1 44 44 ALA CA C 13 53.156 . . 1 . . . A 44 ALA CA . 25177 1 486 . 1 1 44 44 ALA CB C 13 18.425 . . 1 . . . A 44 ALA CB . 25177 1 487 . 1 1 44 44 ALA N N 15 120.300 . . 1 . . . A 44 ALA N . 25177 1 488 . 1 1 45 45 TYR H H 1 7.438 . . 1 . . . A 45 TYR H . 25177 1 489 . 1 1 45 45 TYR HA H 1 4.373 . . 1 . . . A 45 TYR HA . 25177 1 490 . 1 1 45 45 TYR HB2 H 1 3.026 . . 2 . . . A 45 TYR HB2 . 25177 1 491 . 1 1 45 45 TYR HB3 H 1 3.131 . . 2 . . . A 45 TYR HB3 . 25177 1 492 . 1 1 45 45 TYR HD1 H 1 7.128 . . 3 . . . A 45 TYR HD1 . 25177 1 493 . 1 1 45 45 TYR HD2 H 1 7.128 . . 3 . . . A 45 TYR HD2 . 25177 1 494 . 1 1 45 45 TYR HE1 H 1 7.013 . . 3 . . . A 45 TYR HE1 . 25177 1 495 . 1 1 45 45 TYR HE2 H 1 7.013 . . 3 . . . A 45 TYR HE2 . 25177 1 496 . 1 1 45 45 TYR C C 13 176.018 . . 1 . . . A 45 TYR C . 25177 1 497 . 1 1 45 45 TYR CA C 13 58.749 . . 1 . . . A 45 TYR CA . 25177 1 498 . 1 1 45 45 TYR CB C 13 38.797 . . 1 . . . A 45 TYR CB . 25177 1 499 . 1 1 45 45 TYR CD1 C 13 133.850 . . 3 . . . A 45 TYR CD1 . 25177 1 500 . 1 1 45 45 TYR CD2 C 13 133.850 . . 3 . . . A 45 TYR CD2 . 25177 1 501 . 1 1 45 45 TYR CE1 C 13 117.511 . . 3 . . . A 45 TYR CE1 . 25177 1 502 . 1 1 45 45 TYR CE2 C 13 117.511 . . 3 . . . A 45 TYR CE2 . 25177 1 503 . 1 1 45 45 TYR N N 15 118.887 . . 1 . . . A 45 TYR N . 25177 1 504 . 1 1 46 46 LYS H H 1 7.884 . . 1 . . . A 46 LYS H . 25177 1 505 . 1 1 46 46 LYS HA H 1 4.186 . . 1 . . . A 46 LYS HA . 25177 1 506 . 1 1 46 46 LYS HB2 H 1 1.802 . . 2 . . . A 46 LYS HB2 . 25177 1 507 . 1 1 46 46 LYS HB3 H 1 1.802 . . 2 . . . A 46 LYS HB3 . 25177 1 508 . 1 1 46 46 LYS HG2 H 1 1.319 . . 2 . . . A 46 LYS HG2 . 25177 1 509 . 1 1 46 46 LYS HG3 H 1 1.319 . . 2 . . . A 46 LYS HG3 . 25177 1 510 . 1 1 46 46 LYS HD2 H 1 1.596 . . 2 . . . A 46 LYS HD2 . 25177 1 511 . 1 1 46 46 LYS HD3 H 1 1.596 . . 2 . . . A 46 LYS HD3 . 25177 1 512 . 1 1 46 46 LYS HE2 H 1 2.962 . . 2 . . . A 46 LYS HE2 . 25177 1 513 . 1 1 46 46 LYS HE3 H 1 2.962 . . 2 . . . A 46 LYS HE3 . 25177 1 514 . 1 1 46 46 LYS C C 13 176.900 . . 1 . . . A 46 LYS C . 25177 1 515 . 1 1 46 46 LYS CA C 13 56.718 . . 1 . . . A 46 LYS CA . 25177 1 516 . 1 1 46 46 LYS CB C 13 32.774 . . 1 . . . A 46 LYS CB . 25177 1 517 . 1 1 46 46 LYS CG C 13 24.471 . . 1 . . . A 46 LYS CG . 25177 1 518 . 1 1 46 46 LYS CD C 13 29.062 . . 1 . . . A 46 LYS CD . 25177 1 519 . 1 1 46 46 LYS CE C 13 44.251 . . 1 . . . A 46 LYS CE . 25177 1 520 . 1 1 46 46 LYS N N 15 124.177 . . 1 . . . A 46 LYS N . 25177 1 521 . 1 1 47 47 GLY H H 1 7.662 . . 1 . . . A 47 GLY H . 25177 1 522 . 1 1 47 47 GLY HA2 H 1 4.189 . . 2 . . . A 47 GLY HA2 . 25177 1 523 . 1 1 47 47 GLY HA3 H 1 3.901 . . 2 . . . A 47 GLY HA3 . 25177 1 524 . 1 1 47 47 GLY C C 13 174.029 . . 1 . . . A 47 GLY C . 25177 1 525 . 1 1 47 47 GLY CA C 13 45.597 . . 1 . . . A 47 GLY CA . 25177 1 526 . 1 1 47 47 GLY N N 15 109.590 . . 1 . . . A 47 GLY N . 25177 1 527 . 1 1 48 48 LYS H H 1 8.049 . . 1 . . . A 48 LYS H . 25177 1 528 . 1 1 48 48 LYS HA H 1 3.921 . . 1 . . . A 48 LYS HA . 25177 1 529 . 1 1 48 48 LYS HB2 H 1 1.802 . . 2 . . . A 48 LYS HB2 . 25177 1 530 . 1 1 48 48 LYS HB3 H 1 1.802 . . 2 . . . A 48 LYS HB3 . 25177 1 531 . 1 1 48 48 LYS HG2 H 1 1.319 . . 2 . . . A 48 LYS HG2 . 25177 1 532 . 1 1 48 48 LYS HG3 H 1 1.319 . . 2 . . . A 48 LYS HG3 . 25177 1 533 . 1 1 48 48 LYS HD2 H 1 1.596 . . 2 . . . A 48 LYS HD2 . 25177 1 534 . 1 1 48 48 LYS HD3 H 1 1.596 . . 2 . . . A 48 LYS HD3 . 25177 1 535 . 1 1 48 48 LYS C C 13 177.262 . . 1 . . . A 48 LYS C . 25177 1 536 . 1 1 48 48 LYS CA C 13 56.345 . . 1 . . . A 48 LYS CA . 25177 1 537 . 1 1 48 48 LYS CB C 13 32.878 . . 1 . . . A 48 LYS CB . 25177 1 538 . 1 1 48 48 LYS CG C 13 24.471 . . 1 . . . A 48 LYS CG . 25177 1 539 . 1 1 48 48 LYS CD C 13 29.062 . . 1 . . . A 48 LYS CD . 25177 1 540 . 1 1 48 48 LYS N N 15 120.521 . . 1 . . . A 48 LYS N . 25177 1 541 . 1 1 49 49 GLY H H 1 8.604 . . 1 . . . A 49 GLY H . 25177 1 542 . 1 1 49 49 GLY HA2 H 1 4.320 . . 2 . . . A 49 GLY HA2 . 25177 1 543 . 1 1 49 49 GLY HA3 H 1 3.962 . . 2 . . . A 49 GLY HA3 . 25177 1 544 . 1 1 49 49 GLY C C 13 173.842 . . 1 . . . A 49 GLY C . 25177 1 545 . 1 1 49 49 GLY CA C 13 45.585 . . 1 . . . A 49 GLY CA . 25177 1 546 . 1 1 49 49 GLY N N 15 110.678 . . 1 . . . A 49 GLY N . 25177 1 547 . 1 1 50 50 ASN H H 1 8.045 . . 1 . . . A 50 ASN H . 25177 1 548 . 1 1 50 50 ASN HA H 1 4.956 . . 1 . . . A 50 ASN HA . 25177 1 549 . 1 1 50 50 ASN HB2 H 1 2.794 . . 2 . . . A 50 ASN HB2 . 25177 1 550 . 1 1 50 50 ASN HB3 H 1 2.751 . . 2 . . . A 50 ASN HB3 . 25177 1 551 . 1 1 50 50 ASN C C 13 177.904 . . 1 . . . A 50 ASN C . 25177 1 552 . 1 1 50 50 ASN CA C 13 51.649 . . 1 . . . A 50 ASN CA . 25177 1 553 . 1 1 50 50 ASN CB C 13 38.943 . . 1 . . . A 50 ASN CB . 25177 1 554 . 1 1 50 50 ASN N N 15 120.298 . . 1 . . . A 50 ASN N . 25177 1 555 . 1 1 51 51 PRO HA H 1 4.272 . . 1 . . . A 51 PRO HA . 25177 1 556 . 1 1 51 51 PRO HB2 H 1 1.951 . . 2 . . . A 51 PRO HB2 . 25177 1 557 . 1 1 51 51 PRO HB3 H 1 2.315 . . 2 . . . A 51 PRO HB3 . 25177 1 558 . 1 1 51 51 PRO HG2 H 1 1.970 . . 2 . . . A 51 PRO HG2 . 25177 1 559 . 1 1 51 51 PRO HG3 H 1 1.576 . . 2 . . . A 51 PRO HG3 . 25177 1 560 . 1 1 51 51 PRO HD2 H 1 3.909 . . 2 . . . A 51 PRO HD2 . 25177 1 561 . 1 1 51 51 PRO HD3 H 1 3.823 . . 2 . . . A 51 PRO HD3 . 25177 1 562 . 1 1 51 51 PRO C C 13 178.931 . . 1 . . . A 51 PRO C . 25177 1 563 . 1 1 51 51 PRO CA C 13 65.109 . . 1 . . . A 51 PRO CA . 25177 1 564 . 1 1 51 51 PRO CB C 13 31.834 . . 1 . . . A 51 PRO CB . 25177 1 565 . 1 1 51 51 PRO CG C 13 27.299 . . 1 . . . A 51 PRO CG . 25177 1 566 . 1 1 51 51 PRO CD C 13 50.878 . . 1 . . . A 51 PRO CD . 25177 1 567 . 1 1 52 52 GLU H H 1 8.344 . . 1 . . . A 52 GLU H . 25177 1 568 . 1 1 52 52 GLU HA H 1 4.059 . . 1 . . . A 52 GLU HA . 25177 1 569 . 1 1 52 52 GLU HB2 H 1 1.636 . . 2 . . . A 52 GLU HB2 . 25177 1 570 . 1 1 52 52 GLU HB3 H 1 1.636 . . 2 . . . A 52 GLU HB3 . 25177 1 571 . 1 1 52 52 GLU HG2 H 1 2.096 . . 2 . . . A 52 GLU HG2 . 25177 1 572 . 1 1 52 52 GLU HG3 H 1 2.096 . . 2 . . . A 52 GLU HG3 . 25177 1 573 . 1 1 52 52 GLU C C 13 178.805 . . 1 . . . A 52 GLU C . 25177 1 574 . 1 1 52 52 GLU CA C 13 59.173 . . 1 . . . A 52 GLU CA . 25177 1 575 . 1 1 52 52 GLU CB C 13 28.685 . . 1 . . . A 52 GLU CB . 25177 1 576 . 1 1 52 52 GLU CG C 13 36.586 . . 1 . . . A 52 GLU CG . 25177 1 577 . 1 1 52 52 GLU N N 15 119.291 . . 1 . . . A 52 GLU N . 25177 1 578 . 1 1 53 53 VAL H H 1 7.304 . . 1 . . . A 53 VAL H . 25177 1 579 . 1 1 53 53 VAL HA H 1 3.502 . . 1 . . . A 53 VAL HA . 25177 1 580 . 1 1 53 53 VAL HB H 1 1.975 . . 1 . . . A 53 VAL HB . 25177 1 581 . 1 1 53 53 VAL HG11 H 1 0.499 . . 2 . . . A 53 VAL MG1 . 25177 1 582 . 1 1 53 53 VAL HG12 H 1 0.499 . . 2 . . . A 53 VAL MG1 . 25177 1 583 . 1 1 53 53 VAL HG13 H 1 0.499 . . 2 . . . A 53 VAL MG1 . 25177 1 584 . 1 1 53 53 VAL HG21 H 1 0.798 . . 2 . . . A 53 VAL MG2 . 25177 1 585 . 1 1 53 53 VAL HG22 H 1 0.798 . . 2 . . . A 53 VAL MG2 . 25177 1 586 . 1 1 53 53 VAL HG23 H 1 0.798 . . 2 . . . A 53 VAL MG2 . 25177 1 587 . 1 1 53 53 VAL C C 13 177.587 . . 1 . . . A 53 VAL C . 25177 1 588 . 1 1 53 53 VAL CA C 13 65.946 . . 1 . . . A 53 VAL CA . 25177 1 589 . 1 1 53 53 VAL CB C 13 31.475 . . 1 . . . A 53 VAL CB . 25177 1 590 . 1 1 53 53 VAL CG1 C 13 22.906 . . 2 . . . A 53 VAL CG1 . 25177 1 591 . 1 1 53 53 VAL CG2 C 13 21.302 . . 2 . . . A 53 VAL CG2 . 25177 1 592 . 1 1 53 53 VAL N N 15 120.013 . . 1 . . . A 53 VAL N . 25177 1 593 . 1 1 54 54 GLU H H 1 7.820 . . 1 . . . A 54 GLU H . 25177 1 594 . 1 1 54 54 GLU HA H 1 4.048 . . 1 . . . A 54 GLU HA . 25177 1 595 . 1 1 54 54 GLU HB2 H 1 1.987 . . 2 . . . A 54 GLU HB2 . 25177 1 596 . 1 1 54 54 GLU HB3 H 1 1.987 . . 2 . . . A 54 GLU HB3 . 25177 1 597 . 1 1 54 54 GLU HG2 H 1 2.283 . . 2 . . . A 54 GLU HG2 . 25177 1 598 . 1 1 54 54 GLU HG3 H 1 2.283 . . 2 . . . A 54 GLU HG3 . 25177 1 599 . 1 1 54 54 GLU C C 13 178.910 . . 1 . . . A 54 GLU C . 25177 1 600 . 1 1 54 54 GLU CA C 13 58.857 . . 1 . . . A 54 GLU CA . 25177 1 601 . 1 1 54 54 GLU CB C 13 28.699 . . 1 . . . A 54 GLU CB . 25177 1 602 . 1 1 54 54 GLU CG C 13 35.728 . . 1 . . . A 54 GLU CG . 25177 1 603 . 1 1 54 54 GLU N N 15 119.848 . . 1 . . . A 54 GLU N . 25177 1 604 . 1 1 55 55 ALA H H 1 7.701 . . 1 . . . A 55 ALA H . 25177 1 605 . 1 1 55 55 ALA HA H 1 4.145 . . 1 . . . A 55 ALA HA . 25177 1 606 . 1 1 55 55 ALA HB1 H 1 1.509 . . 1 . . . A 55 ALA MB . 25177 1 607 . 1 1 55 55 ALA HB2 H 1 1.509 . . 1 . . . A 55 ALA MB . 25177 1 608 . 1 1 55 55 ALA HB3 H 1 1.509 . . 1 . . . A 55 ALA MB . 25177 1 609 . 1 1 55 55 ALA C C 13 180.920 . . 1 . . . A 55 ALA C . 25177 1 610 . 1 1 55 55 ALA CA C 13 55.259 . . 1 . . . A 55 ALA CA . 25177 1 611 . 1 1 55 55 ALA CB C 13 17.800 . . 1 . . . A 55 ALA CB . 25177 1 612 . 1 1 55 55 ALA N N 15 121.463 . . 1 . . . A 55 ALA N . 25177 1 613 . 1 1 56 56 LEU H H 1 7.656 . . 1 . . . A 56 LEU H . 25177 1 614 . 1 1 56 56 LEU HA H 1 4.145 . . 1 . . . A 56 LEU HA . 25177 1 615 . 1 1 56 56 LEU HB2 H 1 2.056 . . 2 . . . A 56 LEU HB2 . 25177 1 616 . 1 1 56 56 LEU HB3 H 1 1.549 . . 2 . . . A 56 LEU HB3 . 25177 1 617 . 1 1 56 56 LEU HG H 1 1.970 . . 1 . . . A 56 LEU HG . 25177 1 618 . 1 1 56 56 LEU HD11 H 1 0.896 . . 2 . . . A 56 LEU MD1 . 25177 1 619 . 1 1 56 56 LEU HD12 H 1 0.896 . . 2 . . . A 56 LEU MD1 . 25177 1 620 . 1 1 56 56 LEU HD13 H 1 0.896 . . 2 . . . A 56 LEU MD1 . 25177 1 621 . 1 1 56 56 LEU HD21 H 1 0.896 . . 2 . . . A 56 LEU MD2 . 25177 1 622 . 1 1 56 56 LEU HD22 H 1 0.896 . . 2 . . . A 56 LEU MD2 . 25177 1 623 . 1 1 56 56 LEU HD23 H 1 0.896 . . 2 . . . A 56 LEU MD2 . 25177 1 624 . 1 1 56 56 LEU C C 13 178.721 . . 1 . . . A 56 LEU C . 25177 1 625 . 1 1 56 56 LEU CA C 13 57.899 . . 1 . . . A 56 LEU CA . 25177 1 626 . 1 1 56 56 LEU CB C 13 42.198 . . 1 . . . A 56 LEU CB . 25177 1 627 . 1 1 56 56 LEU CG C 13 27.299 . . 1 . . . A 56 LEU CG . 25177 1 628 . 1 1 56 56 LEU CD1 C 13 24.576 . . 2 . . . A 56 LEU CD1 . 25177 1 629 . 1 1 56 56 LEU CD2 C 13 24.576 . . 2 . . . A 56 LEU CD2 . 25177 1 630 . 1 1 56 56 LEU N N 15 120.343 . . 1 . . . A 56 LEU N . 25177 1 631 . 1 1 57 57 ARG H H 1 8.350 . . 1 . . . A 57 ARG H . 25177 1 632 . 1 1 57 57 ARG HA H 1 3.821 . . 1 . . . A 57 ARG HA . 25177 1 633 . 1 1 57 57 ARG HB2 H 1 1.940 . . 2 . . . A 57 ARG HB2 . 25177 1 634 . 1 1 57 57 ARG HB3 H 1 1.940 . . 2 . . . A 57 ARG HB3 . 25177 1 635 . 1 1 57 57 ARG HG2 H 1 1.559 . . 2 . . . A 57 ARG HG2 . 25177 1 636 . 1 1 57 57 ARG HG3 H 1 1.796 . . 2 . . . A 57 ARG HG3 . 25177 1 637 . 1 1 57 57 ARG HD2 H 1 3.125 . . 2 . . . A 57 ARG HD2 . 25177 1 638 . 1 1 57 57 ARG HD3 H 1 3.125 . . 2 . . . A 57 ARG HD3 . 25177 1 639 . 1 1 57 57 ARG C C 13 179.667 . . 1 . . . A 57 ARG C . 25177 1 640 . 1 1 57 57 ARG CA C 13 60.187 . . 1 . . . A 57 ARG CA . 25177 1 641 . 1 1 57 57 ARG CB C 13 29.185 . . 1 . . . A 57 ARG CB . 25177 1 642 . 1 1 57 57 ARG CG C 13 28.163 . . 1 . . . A 57 ARG CG . 25177 1 643 . 1 1 57 57 ARG CD C 13 41.905 . . 1 . . . A 57 ARG CD . 25177 1 644 . 1 1 57 57 ARG N N 15 119.950 . . 1 . . . A 57 ARG N . 25177 1 645 . 1 1 58 58 LYS H H 1 7.989 . . 1 . . . A 58 LYS H . 25177 1 646 . 1 1 58 58 LYS HA H 1 4.030 . . 1 . . . A 58 LYS HA . 25177 1 647 . 1 1 58 58 LYS HB2 H 1 1.917 . . 2 . . . A 58 LYS HB2 . 25177 1 648 . 1 1 58 58 LYS HB3 H 1 1.917 . . 2 . . . A 58 LYS HB3 . 25177 1 649 . 1 1 58 58 LYS HG2 H 1 1.403 . . 2 . . . A 58 LYS HG2 . 25177 1 650 . 1 1 58 58 LYS HG3 H 1 1.403 . . 2 . . . A 58 LYS HG3 . 25177 1 651 . 1 1 58 58 LYS HD2 H 1 1.599 . . 2 . . . A 58 LYS HD2 . 25177 1 652 . 1 1 58 58 LYS HD3 H 1 1.599 . . 2 . . . A 58 LYS HD3 . 25177 1 653 . 1 1 58 58 LYS C C 13 179.448 . . 1 . . . A 58 LYS C . 25177 1 654 . 1 1 58 58 LYS CA C 13 59.578 . . 1 . . . A 58 LYS CA . 25177 1 655 . 1 1 58 58 LYS CB C 13 32.369 . . 1 . . . A 58 LYS CB . 25177 1 656 . 1 1 58 58 LYS CG C 13 25.661 . . 1 . . . A 58 LYS CG . 25177 1 657 . 1 1 58 58 LYS CD C 13 27.956 . . 1 . . . A 58 LYS CD . 25177 1 658 . 1 1 58 58 LYS CE C 13 42.246 . . 1 . . . A 58 LYS CE . 25177 1 659 . 1 1 58 58 LYS N N 15 120.501 . . 1 . . . A 58 LYS N . 25177 1 660 . 1 1 59 59 GLU H H 1 7.891 . . 1 . . . A 59 GLU H . 25177 1 661 . 1 1 59 59 GLU HA H 1 4.144 . . 1 . . . A 59 GLU HA . 25177 1 662 . 1 1 59 59 GLU HB2 H 1 2.100 . . 2 . . . A 59 GLU HB2 . 25177 1 663 . 1 1 59 59 GLU HB3 H 1 2.100 . . 2 . . . A 59 GLU HB3 . 25177 1 664 . 1 1 59 59 GLU HG2 H 1 2.372 . . 2 . . . A 59 GLU HG2 . 25177 1 665 . 1 1 59 59 GLU HG3 H 1 2.372 . . 2 . . . A 59 GLU HG3 . 25177 1 666 . 1 1 59 59 GLU C C 13 178.877 . . 1 . . . A 59 GLU C . 25177 1 667 . 1 1 59 59 GLU CA C 13 59.419 . . 1 . . . A 59 GLU CA . 25177 1 668 . 1 1 59 59 GLU CB C 13 29.233 . . 1 . . . A 59 GLU CB . 25177 1 669 . 1 1 59 59 GLU CG C 13 36.269 . . 1 . . . A 59 GLU CG . 25177 1 670 . 1 1 60 60 ALA H H 1 8.480 . . 1 . . . A 60 ALA H . 25177 1 671 . 1 1 60 60 ALA HA H 1 3.936 . . 1 . . . A 60 ALA HA . 25177 1 672 . 1 1 60 60 ALA HB1 H 1 1.513 . . 1 . . . A 60 ALA MB . 25177 1 673 . 1 1 60 60 ALA HB2 H 1 1.513 . . 1 . . . A 60 ALA MB . 25177 1 674 . 1 1 60 60 ALA HB3 H 1 1.513 . . 1 . . . A 60 ALA MB . 25177 1 675 . 1 1 60 60 ALA C C 13 178.379 . . 1 . . . A 60 ALA C . 25177 1 676 . 1 1 60 60 ALA CA C 13 54.894 . . 1 . . . A 60 ALA CA . 25177 1 677 . 1 1 60 60 ALA CB C 13 17.528 . . 1 . . . A 60 ALA CB . 25177 1 678 . 1 1 60 60 ALA N N 15 122.069 . . 1 . . . A 60 ALA N . 25177 1 679 . 1 1 61 61 ALA H H 1 7.702 . . 1 . . . A 61 ALA H . 25177 1 680 . 1 1 61 61 ALA HA H 1 4.145 . . 1 . . . A 61 ALA HA . 25177 1 681 . 1 1 61 61 ALA HB1 H 1 1.509 . . 1 . . . A 61 ALA MB . 25177 1 682 . 1 1 61 61 ALA HB2 H 1 1.509 . . 1 . . . A 61 ALA MB . 25177 1 683 . 1 1 61 61 ALA HB3 H 1 1.509 . . 1 . . . A 61 ALA MB . 25177 1 684 . 1 1 61 61 ALA C C 13 178.579 . . 1 . . . A 61 ALA C . 25177 1 685 . 1 1 61 61 ALA CA C 13 55.440 . . 1 . . . A 61 ALA CA . 25177 1 686 . 1 1 61 61 ALA CB C 13 18.166 . . 1 . . . A 61 ALA CB . 25177 1 687 . 1 1 61 61 ALA N N 15 121.446 . . 1 . . . A 61 ALA N . 25177 1 688 . 1 1 62 62 ALA H H 1 7.818 . . 1 . . . A 62 ALA H . 25177 1 689 . 1 1 62 62 ALA HA H 1 4.032 . . 1 . . . A 62 ALA HA . 25177 1 690 . 1 1 62 62 ALA HB1 H 1 1.494 . . 1 . . . A 62 ALA MB . 25177 1 691 . 1 1 62 62 ALA HB2 H 1 1.494 . . 1 . . . A 62 ALA MB . 25177 1 692 . 1 1 62 62 ALA HB3 H 1 1.494 . . 1 . . . A 62 ALA MB . 25177 1 693 . 1 1 62 62 ALA C C 13 180.829 . . 1 . . . A 62 ALA C . 25177 1 694 . 1 1 62 62 ALA CA C 13 54.795 . . 1 . . . A 62 ALA CA . 25177 1 695 . 1 1 62 62 ALA CB C 13 17.672 . . 1 . . . A 62 ALA CB . 25177 1 696 . 1 1 62 62 ALA N N 15 119.705 . . 1 . . . A 62 ALA N . 25177 1 697 . 1 1 63 63 ILE H H 1 7.876 . . 1 . . . A 63 ILE H . 25177 1 698 . 1 1 63 63 ILE HA H 1 3.851 . . 1 . . . A 63 ILE HA . 25177 1 699 . 1 1 63 63 ILE HB H 1 1.954 . . 1 . . . A 63 ILE HB . 25177 1 700 . 1 1 63 63 ILE HG12 H 1 1.061 . . 2 . . . A 63 ILE HG12 . 25177 1 701 . 1 1 63 63 ILE HG13 H 1 1.061 . . 2 . . . A 63 ILE HG13 . 25177 1 702 . 1 1 63 63 ILE HG21 H 1 0.993 . . 1 . . . A 63 ILE MG . 25177 1 703 . 1 1 63 63 ILE HG22 H 1 0.993 . . 1 . . . A 63 ILE MG . 25177 1 704 . 1 1 63 63 ILE HG23 H 1 0.993 . . 1 . . . A 63 ILE MG . 25177 1 705 . 1 1 63 63 ILE HD11 H 1 0.797 . . 1 . . . A 63 ILE MD . 25177 1 706 . 1 1 63 63 ILE HD12 H 1 0.797 . . 1 . . . A 63 ILE MD . 25177 1 707 . 1 1 63 63 ILE HD13 H 1 0.797 . . 1 . . . A 63 ILE MD . 25177 1 708 . 1 1 63 63 ILE C C 13 178.076 . . 1 . . . A 63 ILE C . 25177 1 709 . 1 1 63 63 ILE CA C 13 64.688 . . 1 . . . A 63 ILE CA . 25177 1 710 . 1 1 63 63 ILE CB C 13 37.955 . . 1 . . . A 63 ILE CB . 25177 1 711 . 1 1 63 63 ILE CG1 C 13 29.126 . . 1 . . . A 63 ILE CG1 . 25177 1 712 . 1 1 63 63 ILE CG2 C 13 18.094 . . 1 . . . A 63 ILE CG2 . 25177 1 713 . 1 1 63 63 ILE CD1 C 13 14.807 . . 1 . . . A 63 ILE CD1 . 25177 1 714 . 1 1 63 63 ILE N N 15 121.021 . . 1 . . . A 63 ILE N . 25177 1 715 . 1 1 64 64 ARG H H 1 8.023 . . 1 . . . A 64 ARG H . 25177 1 716 . 1 1 64 64 ARG HA H 1 3.891 . . 1 . . . A 64 ARG HA . 25177 1 717 . 1 1 64 64 ARG HB2 H 1 1.858 . . 2 . . . A 64 ARG HB2 . 25177 1 718 . 1 1 64 64 ARG HB3 H 1 2.063 . . 2 . . . A 64 ARG HB3 . 25177 1 719 . 1 1 64 64 ARG HG2 H 1 1.585 . . 2 . . . A 64 ARG HG2 . 25177 1 720 . 1 1 64 64 ARG HG3 H 1 1.714 . . 2 . . . A 64 ARG HG3 . 25177 1 721 . 1 1 64 64 ARG HD2 H 1 3.150 . . 2 . . . A 64 ARG HD2 . 25177 1 722 . 1 1 64 64 ARG HD3 H 1 3.150 . . 2 . . . A 64 ARG HD3 . 25177 1 723 . 1 1 64 64 ARG C C 13 178.617 . . 1 . . . A 64 ARG C . 25177 1 724 . 1 1 64 64 ARG CA C 13 60.327 . . 1 . . . A 64 ARG CA . 25177 1 725 . 1 1 64 64 ARG CB C 13 29.322 . . 1 . . . A 64 ARG CB . 25177 1 726 . 1 1 64 64 ARG CG C 13 28.683 . . 1 . . . A 64 ARG CG . 25177 1 727 . 1 1 64 64 ARG CD C 13 43.392 . . 1 . . . A 64 ARG CD . 25177 1 728 . 1 1 64 64 ARG N N 15 121.460 . . 1 . . . A 64 ARG N . 25177 1 729 . 1 1 65 65 ASP H H 1 8.046 . . 1 . . . A 65 ASP H . 25177 1 730 . 1 1 65 65 ASP HA H 1 4.385 . . 1 . . . A 65 ASP HA . 25177 1 731 . 1 1 65 65 ASP HB2 H 1 2.662 . . 2 . . . A 65 ASP HB2 . 25177 1 732 . 1 1 65 65 ASP HB3 H 1 2.763 . . 2 . . . A 65 ASP HB3 . 25177 1 733 . 1 1 65 65 ASP C C 13 178.827 . . 1 . . . A 65 ASP C . 25177 1 734 . 1 1 65 65 ASP CA C 13 57.313 . . 1 . . . A 65 ASP CA . 25177 1 735 . 1 1 65 65 ASP CB C 13 40.363 . . 1 . . . A 65 ASP CB . 25177 1 736 . 1 1 65 65 ASP N N 15 119.343 . . 1 . . . A 65 ASP N . 25177 1 737 . 1 1 66 66 GLU H H 1 7.931 . . 1 . . . A 66 GLU H . 25177 1 738 . 1 1 66 66 GLU HA H 1 4.038 . . 1 . . . A 66 GLU HA . 25177 1 739 . 1 1 66 66 GLU HB2 H 1 2.153 . . 2 . . . A 66 GLU HB2 . 25177 1 740 . 1 1 66 66 GLU HB3 H 1 2.153 . . 2 . . . A 66 GLU HB3 . 25177 1 741 . 1 1 66 66 GLU HG2 H 1 2.338 . . 2 . . . A 66 GLU HG2 . 25177 1 742 . 1 1 66 66 GLU HG3 H 1 2.338 . . 2 . . . A 66 GLU HG3 . 25177 1 743 . 1 1 66 66 GLU C C 13 178.410 . . 1 . . . A 66 GLU C . 25177 1 744 . 1 1 66 66 GLU CA C 13 58.893 . . 1 . . . A 66 GLU CA . 25177 1 745 . 1 1 66 66 GLU CB C 13 29.476 . . 1 . . . A 66 GLU CB . 25177 1 746 . 1 1 66 66 GLU CG C 13 36.379 . . 1 . . . A 66 GLU CG . 25177 1 747 . 1 1 66 66 GLU N N 15 121.291 . . 1 . . . A 66 GLU N . 25177 1 748 . 1 1 67 67 CYS H H 1 8.009 . . 1 . . . A 67 CYS H . 25177 1 749 . 1 1 67 67 CYS HA H 1 4.199 . . 1 . . . A 67 CYS HA . 25177 1 750 . 1 1 67 67 CYS HB2 H 1 3.035 . . 2 . . . A 67 CYS HB2 . 25177 1 751 . 1 1 67 67 CYS HB3 H 1 3.035 . . 2 . . . A 67 CYS HB3 . 25177 1 752 . 1 1 67 67 CYS C C 13 176.095 . . 1 . . . A 67 CYS C . 25177 1 753 . 1 1 67 67 CYS CA C 13 61.485 . . 1 . . . A 67 CYS CA . 25177 1 754 . 1 1 67 67 CYS CB C 13 27.011 . . 1 . . . A 67 CYS CB . 25177 1 755 . 1 1 67 67 CYS N N 15 117.825 . . 1 . . . A 67 CYS N . 25177 1 756 . 1 1 68 68 GLN H H 1 7.906 . . 1 . . . A 68 GLN H . 25177 1 757 . 1 1 68 68 GLN HA H 1 4.117 . . 1 . . . A 68 GLN HA . 25177 1 758 . 1 1 68 68 GLN HB2 H 1 2.140 . . 2 . . . A 68 GLN HB2 . 25177 1 759 . 1 1 68 68 GLN HB3 H 1 2.140 . . 2 . . . A 68 GLN HB3 . 25177 1 760 . 1 1 68 68 GLN HG2 H 1 2.470 . . 2 . . . A 68 GLN HG2 . 25177 1 761 . 1 1 68 68 GLN HG3 H 1 2.470 . . 2 . . . A 68 GLN HG3 . 25177 1 762 . 1 1 68 68 GLN C C 13 177.110 . . 1 . . . A 68 GLN C . 25177 1 763 . 1 1 68 68 GLN CA C 13 57.454 . . 1 . . . A 68 GLN CA . 25177 1 764 . 1 1 68 68 GLN CB C 13 28.348 . . 1 . . . A 68 GLN CB . 25177 1 765 . 1 1 68 68 GLN CG C 13 33.852 . . 1 . . . A 68 GLN CG . 25177 1 766 . 1 1 68 68 GLN N N 15 118.847 . . 1 . . . A 68 GLN N . 25177 1 767 . 1 1 69 69 ALA H H 1 7.648 . . 1 . . . A 69 ALA H . 25177 1 768 . 1 1 69 69 ALA HA H 1 4.103 . . 1 . . . A 69 ALA HA . 25177 1 769 . 1 1 69 69 ALA HB1 H 1 1.301 . . 1 . . . A 69 ALA MB . 25177 1 770 . 1 1 69 69 ALA HB2 H 1 1.301 . . 1 . . . A 69 ALA MB . 25177 1 771 . 1 1 69 69 ALA HB3 H 1 1.301 . . 1 . . . A 69 ALA MB . 25177 1 772 . 1 1 69 69 ALA C C 13 178.367 . . 1 . . . A 69 ALA C . 25177 1 773 . 1 1 69 69 ALA CA C 13 53.682 . . 1 . . . A 69 ALA CA . 25177 1 774 . 1 1 69 69 ALA CB C 13 18.196 . . 1 . . . A 69 ALA CB . 25177 1 775 . 1 1 69 69 ALA N N 15 122.260 . . 1 . . . A 69 ALA N . 25177 1 776 . 1 1 70 70 TYR H H 1 7.541 . . 1 . . . A 70 TYR H . 25177 1 777 . 1 1 70 70 TYR HA H 1 4.410 . . 1 . . . A 70 TYR HA . 25177 1 778 . 1 1 70 70 TYR HB2 H 1 2.988 . . 2 . . . A 70 TYR HB2 . 25177 1 779 . 1 1 70 70 TYR HB3 H 1 3.077 . . 2 . . . A 70 TYR HB3 . 25177 1 780 . 1 1 70 70 TYR HD1 H 1 7.127 . . 3 . . . A 70 TYR HD1 . 25177 1 781 . 1 1 70 70 TYR HD2 H 1 7.127 . . 3 . . . A 70 TYR HD2 . 25177 1 782 . 1 1 70 70 TYR HE1 H 1 7.003 . . 3 . . . A 70 TYR HE1 . 25177 1 783 . 1 1 70 70 TYR HE2 H 1 7.003 . . 3 . . . A 70 TYR HE2 . 25177 1 784 . 1 1 70 70 TYR C C 13 176.061 . . 1 . . . A 70 TYR C . 25177 1 785 . 1 1 70 70 TYR CA C 13 58.456 . . 1 . . . A 70 TYR CA . 25177 1 786 . 1 1 70 70 TYR CB C 13 38.211 . . 1 . . . A 70 TYR CB . 25177 1 787 . 1 1 70 70 TYR CD1 C 13 133.555 . . 3 . . . A 70 TYR CD1 . 25177 1 788 . 1 1 70 70 TYR CD2 C 13 133.555 . . 3 . . . A 70 TYR CD2 . 25177 1 789 . 1 1 70 70 TYR CE1 C 13 117.562 . . 3 . . . A 70 TYR CE1 . 25177 1 790 . 1 1 70 70 TYR CE2 C 13 117.562 . . 3 . . . A 70 TYR CE2 . 25177 1 791 . 1 1 70 70 TYR N N 15 117.039 . . 1 . . . A 70 TYR N . 25177 1 792 . 1 1 71 71 ARG H H 1 7.541 . . 1 . . . A 71 ARG H . 25177 1 793 . 1 1 71 71 ARG HA H 1 4.244 . . 1 . . . A 71 ARG HA . 25177 1 794 . 1 1 71 71 ARG HB2 H 1 1.782 . . 2 . . . A 71 ARG HB2 . 25177 1 795 . 1 1 71 71 ARG HB3 H 1 1.716 . . 2 . . . A 71 ARG HB3 . 25177 1 796 . 1 1 71 71 ARG HG2 H 1 1.550 . . 2 . . . A 71 ARG HG2 . 25177 1 797 . 1 1 71 71 ARG HG3 H 1 1.550 . . 2 . . . A 71 ARG HG3 . 25177 1 798 . 1 1 71 71 ARG HD2 H 1 3.150 . . 2 . . . A 71 ARG HD2 . 25177 1 799 . 1 1 71 71 ARG HD3 H 1 3.150 . . 2 . . . A 71 ARG HD3 . 25177 1 800 . 1 1 71 71 ARG C C 13 175.759 . . 1 . . . A 71 ARG C . 25177 1 801 . 1 1 71 71 ARG CA C 13 56.020 . . 1 . . . A 71 ARG CA . 25177 1 802 . 1 1 71 71 ARG CB C 13 30.629 . . 1 . . . A 71 ARG CB . 25177 1 803 . 1 1 71 71 ARG CG C 13 27.169 . . 1 . . . A 71 ARG CG . 25177 1 804 . 1 1 71 71 ARG CD C 13 43.392 . . 1 . . . A 71 ARG CD . 25177 1 805 . 1 1 71 71 ARG N N 15 120.503 . . 1 . . . A 71 ARG N . 25177 1 806 . 1 1 72 72 HIS H H 1 8.126 . . 1 . . . A 72 HIS H . 25177 1 807 . 1 1 72 72 HIS HA H 1 4.664 . . 1 . . . A 72 HIS HA . 25177 1 808 . 1 1 72 72 HIS HB2 H 1 3.129 . . 2 . . . A 72 HIS HB2 . 25177 1 809 . 1 1 72 72 HIS HB3 H 1 3.233 . . 2 . . . A 72 HIS HB3 . 25177 1 810 . 1 1 72 72 HIS HD2 H 1 7.155 . . 1 . . . A 72 HIS HD2 . 25177 1 811 . 1 1 72 72 HIS HE1 H 1 8.057 . . 1 . . . A 72 HIS HE1 . 25177 1 812 . 1 1 72 72 HIS C C 13 173.738 . . 1 . . . A 72 HIS C . 25177 1 813 . 1 1 72 72 HIS CA C 13 55.393 . . 1 . . . A 72 HIS CA . 25177 1 814 . 1 1 72 72 HIS CB C 13 29.761 . . 1 . . . A 72 HIS CB . 25177 1 815 . 1 1 72 72 HIS CE1 C 13 137.693 . . 1 . . . A 72 HIS CE1 . 25177 1 816 . 1 1 72 72 HIS N N 15 120.119 . . 1 . . . A 72 HIS N . 25177 1 817 . 1 1 73 73 ASN H H 1 8.067 . . 1 . . . A 73 ASN H . 25177 1 818 . 1 1 73 73 ASN HA H 1 4.466 . . 1 . . . A 73 ASN HA . 25177 1 819 . 1 1 73 73 ASN HB2 H 1 2.768 . . 2 . . . A 73 ASN HB2 . 25177 1 820 . 1 1 73 73 ASN HB3 H 1 2.663 . . 2 . . . A 73 ASN HB3 . 25177 1 821 . 1 1 73 73 ASN C C 13 179.665 . . 1 . . . A 73 ASN C . 25177 1 822 . 1 1 73 73 ASN CA C 13 54.771 . . 1 . . . A 73 ASN CA . 25177 1 823 . 1 1 73 73 ASN CB C 13 40.180 . . 1 . . . A 73 ASN CB . 25177 1 824 . 1 1 73 73 ASN N N 15 125.879 . . 1 . . . A 73 ASN N . 25177 1 stop_ save_