data_25298 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25298 _Entry.Title ; Tetramerization domain of the Ciona intestinalis p53/p73-b transcription factor protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-27 _Entry.Accession_date 2014-10-27 _Entry.Last_release_date 2015-10-26 _Entry.Original_release_date 2015-10-26 _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 'NMR solution structure of the tetramerization domain of the Ciona intestinalis p53/p73-b transcription factor protein' _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 Jan Heering . P. . . 25298 2 Hendrik Jonker . R.A. . . 25298 3 Frank Loehr . . . . 25298 4 Harald Schwalbe . . . . 25298 5 Volker Doetsch . . . . 25298 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' . 25298 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Ciona intestinalis' . 25298 p53/p73-b . 25298 'tetramerization domain' . 25298 'transcription factor' . 25298 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25298 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 25298 '15N chemical shifts' 46 25298 '1H chemical shifts' 347 25298 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 . . 2016-09-13 2014-10-27 update BMRB 'update entry citation' 25298 1 . . 2015-10-26 2014-10-27 original author 'original release' 25298 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MW4 'BMRB Entry Tracking System' 25298 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25298 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26473758 _Citation.Full_citation . _Citation.Title ; Structural investigations of the p53/p73 homologs from the tunicate species Ciona intestinalis reveal the sequence requirements for the formation of a tetramerization domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev "Protein Sci.'" _Citation.Journal_name_full . _Citation.Journal_volume 25 _Citation.Journal_issue 2 _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 410 _Citation.Page_last 422 _Citation.Year 2016 _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 Jan Heering . P. . . 25298 1 2 Hendrik Jonker . R.A. . . 25298 1 3 Frank Loehr . . . . 25298 1 4 Harald Schwalbe . . . . 25298 1 5 Volker Doetsch . . . . 25298 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25298 _Assembly.ID 1 _Assembly.Name 'Tetramerization domain of the Ciona intestinalis p53/p73-b transcription factor protein' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity A . yes native no no . . . 25298 1 2 entity_2 1 $entity B . yes native no no . . . 25298 1 3 entity_3 1 $entity C . yes native no no . . . 25298 1 4 entity_4 1 $entity D . yes native no no . . . 25298 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25298 _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,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SDGDVVYTLNIRGKRKFEKV KEYKEALDLLDYVQPDVKKA CCQRNQI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N-terminal (G)S residue is the remnant of the TEV side' _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 47 _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 5528.412 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProtKB/TrEMBL Q4H2Z8 . Q4H2Z8_CIOIN . . . . . . . . . . . . . . 25298 1 2 yes Aniseed KH2012:KH.C3.713.v1.A.SL1-1 . 'P53 (Cellular tumor antigen p53 (Tumor suppressor p53)-like)' . . . . . . . . . . . . . . 25298 1 3 yes NCBI NP_001071796.1 . 'transcription factor protein (Ciona intestinalis)' . . . . . . . . . . . . . . 25298 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 103 SER . 25298 1 2 104 ASP . 25298 1 3 105 GLY . 25298 1 4 106 ASP . 25298 1 5 107 VAL . 25298 1 6 108 VAL . 25298 1 7 109 TYR . 25298 1 8 110 THR . 25298 1 9 111 LEU . 25298 1 10 112 ASN . 25298 1 11 113 ILE . 25298 1 12 114 ARG . 25298 1 13 115 GLY . 25298 1 14 116 LYS . 25298 1 15 117 ARG . 25298 1 16 118 LYS . 25298 1 17 119 PHE . 25298 1 18 120 GLU . 25298 1 19 121 LYS . 25298 1 20 122 VAL . 25298 1 21 123 LYS . 25298 1 22 124 GLU . 25298 1 23 125 TYR . 25298 1 24 126 LYS . 25298 1 25 127 GLU . 25298 1 26 128 ALA . 25298 1 27 129 LEU . 25298 1 28 130 ASP . 25298 1 29 131 LEU . 25298 1 30 132 LEU . 25298 1 31 133 ASP . 25298 1 32 134 TYR . 25298 1 33 135 VAL . 25298 1 34 136 GLN . 25298 1 35 137 PRO . 25298 1 36 138 ASP . 25298 1 37 139 VAL . 25298 1 38 140 LYS . 25298 1 39 141 LYS . 25298 1 40 142 ALA . 25298 1 41 143 CYS . 25298 1 42 144 CYS . 25298 1 43 145 GLN . 25298 1 44 146 ARG . 25298 1 45 147 ASN . 25298 1 46 148 GLN . 25298 1 47 149 ILE . 25298 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 25298 1 . ASP 2 2 25298 1 . GLY 3 3 25298 1 . ASP 4 4 25298 1 . VAL 5 5 25298 1 . VAL 6 6 25298 1 . TYR 7 7 25298 1 . THR 8 8 25298 1 . LEU 9 9 25298 1 . ASN 10 10 25298 1 . ILE 11 11 25298 1 . ARG 12 12 25298 1 . GLY 13 13 25298 1 . LYS 14 14 25298 1 . ARG 15 15 25298 1 . LYS 16 16 25298 1 . PHE 17 17 25298 1 . GLU 18 18 25298 1 . LYS 19 19 25298 1 . VAL 20 20 25298 1 . LYS 21 21 25298 1 . GLU 22 22 25298 1 . TYR 23 23 25298 1 . LYS 24 24 25298 1 . GLU 25 25 25298 1 . ALA 26 26 25298 1 . LEU 27 27 25298 1 . ASP 28 28 25298 1 . LEU 29 29 25298 1 . LEU 30 30 25298 1 . ASP 31 31 25298 1 . TYR 32 32 25298 1 . VAL 33 33 25298 1 . GLN 34 34 25298 1 . PRO 35 35 25298 1 . ASP 36 36 25298 1 . VAL 37 37 25298 1 . LYS 38 38 25298 1 . LYS 39 39 25298 1 . ALA 40 40 25298 1 . CYS 41 41 25298 1 . CYS 42 42 25298 1 . GLN 43 43 25298 1 . ARG 44 44 25298 1 . ASN 45 45 25298 1 . GLN 46 46 25298 1 . ILE 47 47 25298 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 25298 _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 . 7719 organism . 'Ciona intestinalis' 'vase tunicate' . . Eukaryota Metazoa Ciona intestinalis . . . . . . . . . . . Ci-p53/p73-b . 25298 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 25298 _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 'NEB T7' pACYC . . . . pBH4 . . ; pACYC co-plasmid for expression of rare tRNAs; target gene cloned into pBH4 (pET15 derivative) expressed with an N-terminal 6xHis-tag followed by TEV cleavage site ; 25298 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25298 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 2.5 . . mM . . . . 25298 1 2 L-arginine 'natural abundance' . . . . . . 50 . . mM . . . . 25298 1 3 L-glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 25298 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25298 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25298 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25298 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25298 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.5 . . mM . . . . 25298 2 2 L-arginine 'natural abundance' . . . . . . 50 . . mM . . . . 25298 2 3 L-glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 25298 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25298 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25298 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25298 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25298 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 2 . . mM . . . . 25298 3 2 entity '[U-100% 13C]' . . . . . . 2 . . mM . . . . 25298 3 3 L-arginine 'natural abundance' . . . . . . 50 . . mM . . . . 25298 3 4 L-glutamate 'natural abundance' . . . . . . 50 . . mM . . . . 25298 3 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 25298 3 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25298 3 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25298 3 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 25298 _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' 0 . M 25298 1 pH 7.0 . pH 25298 1 pressure 1 . atm 25298 1 temperature 298 . K 25298 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25298 _Software.ID 1 _Software.Name CYANA _Software.Version 3.9 _Software.Details 'development version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25298 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25298 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25298 _Software.ID 2 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25298 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25298 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25298 _Software.ID 3 _Software.Name ARIA _Software.Version 1.2 _Software.Details 'development version' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 25298 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25298 3 'structure solution' 25298 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25298 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25298 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25298 4 processing 25298 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25298 _Software.ID 5 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25298 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25298 5 'data analysis' 25298 5 'peak picking' 25298 5 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 25298 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'CryoProbe 1H,13C,15N' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25298 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'CryoProbe 1H,13C,15N' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25298 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'CryoProbe 1H,13C,15N' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 25298 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'CryoProbe 1H,13C,15N' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 25298 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25298 _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 . 900 'CryoProbe 1H,13C,15N' . . 25298 1 2 spectrometer_2 Bruker Avance . 800 'CryoProbe 1H,13C,15N' . . 25298 1 3 spectrometer_3 Bruker Avance . 700 'CryoProbe 1H,13C,15N' . . 25298 1 4 spectrometer_4 Bruker Avance . 600 'CryoProbe 1H,13C,15N' . . 25298 1 5 spectrometer_5 Bruker Avance . 500 . . . 25298 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 25298 _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 . . . . . . . . . . . . . . . . 25298 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25298 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25298 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25298 1 5 '3D HCCCONH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25298 1 6 '3D CCCONH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25298 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25298 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_2 . . . . . . . . . . . . . . . . 25298 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25298 1 10 '3D 1H-13C NOESY 15N-edited inter' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25298 1 11 '3D 1H-13C HMQC-NOESY-15N-1H-TROSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25298 1 12 '3D 1H-13C NOESY J-resolved' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25298 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25298 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 25298 _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 . . . . . 25298 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25298 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25298 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 25298 _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 1 '2D 1H-15N HSQC' . . . 25298 1 2 '2D 1H-13C HSQC' . . . 25298 1 3 '3D HNCACB' . . . 25298 1 4 '3D HNCO' . . . 25298 1 5 '3D HCCCONH' . . . 25298 1 6 '3D CCCONH' . . . 25298 1 7 '3D HCCH-TOCSY' . . . 25298 1 9 '3D 1H-13C NOESY aromatic' . . . 25298 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 5 $SPARKY . . 25298 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 SER HA H 1 4.60 0.02 . 1 . . . A 103 SER HA . 25298 1 2 . 1 1 1 1 SER HB2 H 1 3.96 0.02 . 2 . . . A 103 SER HB2 . 25298 1 3 . 1 1 1 1 SER HB3 H 1 3.90 0.02 . 2 . . . A 103 SER HB3 . 25298 1 4 . 1 1 1 1 SER C C 13 174.97 0.05 . 1 . . . A 103 SER C . 25298 1 5 . 1 1 1 1 SER CA C 13 58.32 0.05 . 1 . . . A 103 SER CA . 25298 1 6 . 1 1 1 1 SER CB C 13 64.03 0.05 . 1 . . . A 103 SER CB . 25298 1 7 . 1 1 2 2 ASP H H 1 8.71 0.02 . 1 . . . A 104 ASP H . 25298 1 8 . 1 1 2 2 ASP HA H 1 4.66 0.02 . 1 . . . A 104 ASP HA . 25298 1 9 . 1 1 2 2 ASP HB2 H 1 2.77 0.02 . 2 . . . A 104 ASP HB2 . 25298 1 10 . 1 1 2 2 ASP HB3 H 1 2.77 0.02 . 2 . . . A 104 ASP HB3 . 25298 1 11 . 1 1 2 2 ASP C C 13 177.26 0.05 . 1 . . . A 104 ASP C . 25298 1 12 . 1 1 2 2 ASP CA C 13 55.22 0.05 . 1 . . . A 104 ASP CA . 25298 1 13 . 1 1 2 2 ASP CB C 13 41.09 0.05 . 1 . . . A 104 ASP CB . 25298 1 14 . 1 1 2 2 ASP N N 15 122.88 0.05 . 1 . . . A 104 ASP N . 25298 1 15 . 1 1 3 3 GLY H H 1 8.40 0.02 . 1 . . . A 105 GLY H . 25298 1 16 . 1 1 3 3 GLY HA2 H 1 4.02 0.02 . 2 . . . A 105 GLY HA2 . 25298 1 17 . 1 1 3 3 GLY HA3 H 1 3.97 0.02 . 2 . . . A 105 GLY HA3 . 25298 1 18 . 1 1 3 3 GLY C C 13 174.01 0.05 . 1 . . . A 105 GLY C . 25298 1 19 . 1 1 3 3 GLY CA C 13 45.83 0.05 . 1 . . . A 105 GLY CA . 25298 1 20 . 1 1 3 3 GLY N N 15 107.92 0.05 . 1 . . . A 105 GLY N . 25298 1 21 . 1 1 4 4 ASP H H 1 8.15 0.02 . 1 . . . A 106 ASP H . 25298 1 22 . 1 1 4 4 ASP HA H 1 4.73 0.02 . 1 . . . A 106 ASP HA . 25298 1 23 . 1 1 4 4 ASP HB2 H 1 2.72 0.02 . 2 . . . A 106 ASP HB2 . 25298 1 24 . 1 1 4 4 ASP HB3 H 1 2.60 0.02 . 2 . . . A 106 ASP HB3 . 25298 1 25 . 1 1 4 4 ASP C C 13 175.68 0.05 . 1 . . . A 106 ASP C . 25298 1 26 . 1 1 4 4 ASP CA C 13 54.11 0.05 . 1 . . . A 106 ASP CA . 25298 1 27 . 1 1 4 4 ASP CB C 13 41.63 0.05 . 1 . . . A 106 ASP CB . 25298 1 28 . 1 1 4 4 ASP N N 15 119.48 0.05 . 1 . . . A 106 ASP N . 25298 1 29 . 1 1 5 5 VAL H H 1 7.60 0.02 . 1 . . . A 107 VAL H . 25298 1 30 . 1 1 5 5 VAL HA H 1 3.83 0.02 . 1 . . . A 107 VAL HA . 25298 1 31 . 1 1 5 5 VAL HB H 1 1.89 0.02 . 1 . . . A 107 VAL HB . 25298 1 32 . 1 1 5 5 VAL HG11 H 1 0.43 0.02 . 2 . . . A 107 VAL HG11 . 25298 1 33 . 1 1 5 5 VAL HG12 H 1 0.43 0.02 . 2 . . . A 107 VAL HG12 . 25298 1 34 . 1 1 5 5 VAL HG13 H 1 0.43 0.02 . 2 . . . A 107 VAL HG13 . 25298 1 35 . 1 1 5 5 VAL HG21 H 1 0.87 0.02 . 2 . . . A 107 VAL HG21 . 25298 1 36 . 1 1 5 5 VAL HG22 H 1 0.87 0.02 . 2 . . . A 107 VAL HG22 . 25298 1 37 . 1 1 5 5 VAL HG23 H 1 0.87 0.02 . 2 . . . A 107 VAL HG23 . 25298 1 38 . 1 1 5 5 VAL C C 13 174.16 0.05 . 1 . . . A 107 VAL C . 25298 1 39 . 1 1 5 5 VAL CA C 13 62.56 0.05 . 1 . . . A 107 VAL CA . 25298 1 40 . 1 1 5 5 VAL CB C 13 33.03 0.05 . 1 . . . A 107 VAL CB . 25298 1 41 . 1 1 5 5 VAL CG1 C 13 21.03 0.05 . 1 . . . A 107 VAL CG1 . 25298 1 42 . 1 1 5 5 VAL CG2 C 13 21.52 0.05 . 1 . . . A 107 VAL CG2 . 25298 1 43 . 1 1 5 5 VAL N N 15 121.27 0.05 . 1 . . . A 107 VAL N . 25298 1 44 . 1 1 6 6 VAL H H 1 7.96 0.02 . 1 . . . A 108 VAL H . 25298 1 45 . 1 1 6 6 VAL HA H 1 4.24 0.02 . 1 . . . A 108 VAL HA . 25298 1 46 . 1 1 6 6 VAL HB H 1 1.76 0.02 . 1 . . . A 108 VAL HB . 25298 1 47 . 1 1 6 6 VAL HG11 H 1 0.71 0.02 . 2 . . . A 108 VAL HG11 . 25298 1 48 . 1 1 6 6 VAL HG12 H 1 0.71 0.02 . 2 . . . A 108 VAL HG12 . 25298 1 49 . 1 1 6 6 VAL HG13 H 1 0.71 0.02 . 2 . . . A 108 VAL HG13 . 25298 1 50 . 1 1 6 6 VAL HG21 H 1 0.83 0.02 . 2 . . . A 108 VAL HG21 . 25298 1 51 . 1 1 6 6 VAL HG22 H 1 0.83 0.02 . 2 . . . A 108 VAL HG22 . 25298 1 52 . 1 1 6 6 VAL HG23 H 1 0.83 0.02 . 2 . . . A 108 VAL HG23 . 25298 1 53 . 1 1 6 6 VAL C C 13 175.14 0.05 . 1 . . . A 108 VAL C . 25298 1 54 . 1 1 6 6 VAL CA C 13 61.98 0.05 . 1 . . . A 108 VAL CA . 25298 1 55 . 1 1 6 6 VAL CB C 13 32.75 0.05 . 1 . . . A 108 VAL CB . 25298 1 56 . 1 1 6 6 VAL CG1 C 13 21.84 0.05 . 1 . . . A 108 VAL CG1 . 25298 1 57 . 1 1 6 6 VAL CG2 C 13 21.79 0.05 . 1 . . . A 108 VAL CG2 . 25298 1 58 . 1 1 6 6 VAL N N 15 124.76 0.05 . 1 . . . A 108 VAL N . 25298 1 59 . 1 1 7 7 TYR H H 1 9.11 0.02 . 1 . . . A 109 TYR H . 25298 1 60 . 1 1 7 7 TYR HA H 1 4.29 0.02 . 1 . . . A 109 TYR HA . 25298 1 61 . 1 1 7 7 TYR HB2 H 1 2.09 0.02 . 2 . . . A 109 TYR HB2 . 25298 1 62 . 1 1 7 7 TYR HB3 H 1 1.71 0.02 . 2 . . . A 109 TYR HB3 . 25298 1 63 . 1 1 7 7 TYR HD1 H 1 6.63 0.02 . 3 . . . A 109 TYR HD1 . 25298 1 64 . 1 1 7 7 TYR HD2 H 1 6.63 0.02 . 3 . . . A 109 TYR HD2 . 25298 1 65 . 1 1 7 7 TYR HE1 H 1 6.52 0.02 . 3 . . . A 109 TYR HE1 . 25298 1 66 . 1 1 7 7 TYR HE2 H 1 6.52 0.02 . 3 . . . A 109 TYR HE2 . 25298 1 67 . 1 1 7 7 TYR C C 13 175.14 0.05 . 1 . . . A 109 TYR C . 25298 1 68 . 1 1 7 7 TYR CA C 13 57.05 0.05 . 1 . . . A 109 TYR CA . 25298 1 69 . 1 1 7 7 TYR CB C 13 41.49 0.05 . 1 . . . A 109 TYR CB . 25298 1 70 . 1 1 7 7 TYR CD1 C 13 133.13 0.05 . 3 . . . A 109 TYR CD1 . 25298 1 71 . 1 1 7 7 TYR CD2 C 13 133.13 0.05 . 3 . . . A 109 TYR CD2 . 25298 1 72 . 1 1 7 7 TYR CE1 C 13 116.90 0.05 . 3 . . . A 109 TYR CE1 . 25298 1 73 . 1 1 7 7 TYR CE2 C 13 116.90 0.05 . 3 . . . A 109 TYR CE2 . 25298 1 74 . 1 1 7 7 TYR N N 15 128.53 0.05 . 1 . . . A 109 TYR N . 25298 1 75 . 1 1 8 8 THR H H 1 8.43 0.02 . 1 . . . A 110 THR H . 25298 1 76 . 1 1 8 8 THR HA H 1 5.17 0.02 . 1 . . . A 110 THR HA . 25298 1 77 . 1 1 8 8 THR HB H 1 3.81 0.02 . 1 . . . A 110 THR HB . 25298 1 78 . 1 1 8 8 THR HG21 H 1 1.13 0.02 . 1 . . . A 110 THR HG21 . 25298 1 79 . 1 1 8 8 THR HG22 H 1 1.13 0.02 . 1 . . . A 110 THR HG22 . 25298 1 80 . 1 1 8 8 THR HG23 H 1 1.13 0.02 . 1 . . . A 110 THR HG23 . 25298 1 81 . 1 1 8 8 THR C C 13 173.44 0.05 . 1 . . . A 110 THR C . 25298 1 82 . 1 1 8 8 THR CA C 13 61.78 0.05 . 1 . . . A 110 THR CA . 25298 1 83 . 1 1 8 8 THR CB C 13 71.53 0.05 . 1 . . . A 110 THR CB . 25298 1 84 . 1 1 8 8 THR CG2 C 13 22.16 0.05 . 1 . . . A 110 THR CG2 . 25298 1 85 . 1 1 8 8 THR N N 15 116.18 0.05 . 1 . . . A 110 THR N . 25298 1 86 . 1 1 9 9 LEU H H 1 9.03 0.02 . 1 . . . A 111 LEU H . 25298 1 87 . 1 1 9 9 LEU HA H 1 4.87 0.02 . 1 . . . A 111 LEU HA . 25298 1 88 . 1 1 9 9 LEU HB2 H 1 1.52 0.02 . 2 . . . A 111 LEU HB2 . 25298 1 89 . 1 1 9 9 LEU HB3 H 1 1.87 0.02 . 2 . . . A 111 LEU HB3 . 25298 1 90 . 1 1 9 9 LEU HG H 1 1.61 0.02 . 1 . . . A 111 LEU HG . 25298 1 91 . 1 1 9 9 LEU HD11 H 1 1.00 0.02 . 2 . . . A 111 LEU HD11 . 25298 1 92 . 1 1 9 9 LEU HD12 H 1 1.00 0.02 . 2 . . . A 111 LEU HD12 . 25298 1 93 . 1 1 9 9 LEU HD13 H 1 1.00 0.02 . 2 . . . A 111 LEU HD13 . 25298 1 94 . 1 1 9 9 LEU HD21 H 1 0.85 0.02 . 2 . . . A 111 LEU HD21 . 25298 1 95 . 1 1 9 9 LEU HD22 H 1 0.85 0.02 . 2 . . . A 111 LEU HD22 . 25298 1 96 . 1 1 9 9 LEU HD23 H 1 0.85 0.02 . 2 . . . A 111 LEU HD23 . 25298 1 97 . 1 1 9 9 LEU C C 13 174.09 0.05 . 1 . . . A 111 LEU C . 25298 1 98 . 1 1 9 9 LEU CA C 13 53.31 0.05 . 1 . . . A 111 LEU CA . 25298 1 99 . 1 1 9 9 LEU CB C 13 46.98 0.05 . 1 . . . A 111 LEU CB . 25298 1 100 . 1 1 9 9 LEU CG C 13 27.12 0.05 . 1 . . . A 111 LEU CG . 25298 1 101 . 1 1 9 9 LEU CD1 C 13 24.41 0.05 . 1 . . . A 111 LEU CD1 . 25298 1 102 . 1 1 9 9 LEU CD2 C 13 26.69 0.05 . 1 . . . A 111 LEU CD2 . 25298 1 103 . 1 1 9 9 LEU N N 15 126.46 0.05 . 1 . . . A 111 LEU N . 25298 1 104 . 1 1 10 10 ASN H H 1 8.90 0.02 . 1 . . . A 112 ASN H . 25298 1 105 . 1 1 10 10 ASN HA H 1 5.53 0.02 . 1 . . . A 112 ASN HA . 25298 1 106 . 1 1 10 10 ASN HB2 H 1 2.32 0.02 . 2 . . . A 112 ASN HB2 . 25298 1 107 . 1 1 10 10 ASN HB3 H 1 2.75 0.02 . 2 . . . A 112 ASN HB3 . 25298 1 108 . 1 1 10 10 ASN C C 13 174.96 0.05 . 1 . . . A 112 ASN C . 25298 1 109 . 1 1 10 10 ASN CA C 13 52.45 0.05 . 1 . . . A 112 ASN CA . 25298 1 110 . 1 1 10 10 ASN CB C 13 40.08 0.05 . 1 . . . A 112 ASN CB . 25298 1 111 . 1 1 10 10 ASN N N 15 124.48 0.05 . 1 . . . A 112 ASN N . 25298 1 112 . 1 1 11 11 ILE H H 1 9.46 0.02 . 1 . . . A 113 ILE H . 25298 1 113 . 1 1 11 11 ILE HA H 1 4.29 0.02 . 1 . . . A 113 ILE HA . 25298 1 114 . 1 1 11 11 ILE HB H 1 1.86 0.02 . 1 . . . A 113 ILE HB . 25298 1 115 . 1 1 11 11 ILE HG12 H 1 1.66 0.02 . 2 . . . A 113 ILE HG12 . 25298 1 116 . 1 1 11 11 ILE HG13 H 1 0.91 0.02 . 2 . . . A 113 ILE HG13 . 25298 1 117 . 1 1 11 11 ILE HG21 H 1 0.92 0.02 . 1 . . . A 113 ILE HG21 . 25298 1 118 . 1 1 11 11 ILE HG22 H 1 0.92 0.02 . 1 . . . A 113 ILE HG22 . 25298 1 119 . 1 1 11 11 ILE HG23 H 1 0.92 0.02 . 1 . . . A 113 ILE HG23 . 25298 1 120 . 1 1 11 11 ILE HD11 H 1 1.03 0.02 . 1 . . . A 113 ILE HD11 . 25298 1 121 . 1 1 11 11 ILE HD12 H 1 1.03 0.02 . 1 . . . A 113 ILE HD12 . 25298 1 122 . 1 1 11 11 ILE HD13 H 1 1.03 0.02 . 1 . . . A 113 ILE HD13 . 25298 1 123 . 1 1 11 11 ILE C C 13 173.79 0.05 . 1 . . . A 113 ILE C . 25298 1 124 . 1 1 11 11 ILE CA C 13 61.38 0.05 . 1 . . . A 113 ILE CA . 25298 1 125 . 1 1 11 11 ILE CB C 13 42.86 0.05 . 1 . . . A 113 ILE CB . 25298 1 126 . 1 1 11 11 ILE CG1 C 13 29.16 0.05 . 1 . . . A 113 ILE CG1 . 25298 1 127 . 1 1 11 11 ILE CG2 C 13 18.83 0.05 . 1 . . . A 113 ILE CG2 . 25298 1 128 . 1 1 11 11 ILE CD1 C 13 16.39 0.05 . 1 . . . A 113 ILE CD1 . 25298 1 129 . 1 1 11 11 ILE N N 15 123.50 0.05 . 1 . . . A 113 ILE N . 25298 1 130 . 1 1 12 12 ARG H H 1 8.88 0.02 . 1 . . . A 114 ARG H . 25298 1 131 . 1 1 12 12 ARG HA H 1 4.81 0.02 . 1 . . . A 114 ARG HA . 25298 1 132 . 1 1 12 12 ARG HB2 H 1 1.91 0.02 . 2 . . . A 114 ARG HB2 . 25298 1 133 . 1 1 12 12 ARG HB3 H 1 1.71 0.02 . 2 . . . A 114 ARG HB3 . 25298 1 134 . 1 1 12 12 ARG HG2 H 1 1.52 0.02 . 2 . . . A 114 ARG HG2 . 25298 1 135 . 1 1 12 12 ARG HG3 H 1 1.52 0.02 . 2 . . . A 114 ARG HG3 . 25298 1 136 . 1 1 12 12 ARG HD2 H 1 3.28 0.02 . 2 . . . A 114 ARG HD2 . 25298 1 137 . 1 1 12 12 ARG HD3 H 1 3.22 0.02 . 2 . . . A 114 ARG HD3 . 25298 1 138 . 1 1 12 12 ARG HE H 1 6.79 0.02 . 1 . . . A 114 ARG HE . 25298 1 139 . 1 1 12 12 ARG C C 13 176.06 0.05 . 1 . . . A 114 ARG C . 25298 1 140 . 1 1 12 12 ARG CA C 13 56.13 0.05 . 1 . . . A 114 ARG CA . 25298 1 141 . 1 1 12 12 ARG CB C 13 31.11 0.05 . 1 . . . A 114 ARG CB . 25298 1 142 . 1 1 12 12 ARG CG C 13 28.24 0.05 . 1 . . . A 114 ARG CG . 25298 1 143 . 1 1 12 12 ARG CD C 13 43.51 0.05 . 1 . . . A 114 ARG CD . 25298 1 144 . 1 1 12 12 ARG N N 15 127.93 0.05 . 1 . . . A 114 ARG N . 25298 1 145 . 1 1 13 13 GLY H H 1 8.89 0.02 . 1 . . . A 115 GLY H . 25298 1 146 . 1 1 13 13 GLY HA2 H 1 4.74 0.02 . 2 . . . A 115 GLY HA2 . 25298 1 147 . 1 1 13 13 GLY HA3 H 1 3.86 0.02 . 2 . . . A 115 GLY HA3 . 25298 1 148 . 1 1 13 13 GLY C C 13 173.49 0.05 . 1 . . . A 115 GLY C . 25298 1 149 . 1 1 13 13 GLY CA C 13 44.90 0.05 . 1 . . . A 115 GLY CA . 25298 1 150 . 1 1 13 13 GLY N N 15 115.78 0.05 . 1 . . . A 115 GLY N . 25298 1 151 . 1 1 14 14 LYS H H 1 8.65 0.02 . 1 . . . A 116 LYS H . 25298 1 152 . 1 1 14 14 LYS HA H 1 3.60 0.02 . 1 . . . A 116 LYS HA . 25298 1 153 . 1 1 14 14 LYS HB2 H 1 2.05 0.02 . 2 . . . A 116 LYS HB2 . 25298 1 154 . 1 1 14 14 LYS HB3 H 1 1.83 0.02 . 2 . . . A 116 LYS HB3 . 25298 1 155 . 1 1 14 14 LYS HG2 H 1 1.24 0.02 . 2 . . . A 116 LYS HG2 . 25298 1 156 . 1 1 14 14 LYS HG3 H 1 1.37 0.02 . 2 . . . A 116 LYS HG3 . 25298 1 157 . 1 1 14 14 LYS HD2 H 1 1.70 0.02 . 2 . . . A 116 LYS HD2 . 25298 1 158 . 1 1 14 14 LYS HD3 H 1 1.61 0.02 . 2 . . . A 116 LYS HD3 . 25298 1 159 . 1 1 14 14 LYS HE2 H 1 2.98 0.02 . 2 . . . A 116 LYS HE2 . 25298 1 160 . 1 1 14 14 LYS HE3 H 1 2.98 0.02 . 2 . . . A 116 LYS HE3 . 25298 1 161 . 1 1 14 14 LYS C C 13 177.76 0.05 . 1 . . . A 116 LYS C . 25298 1 162 . 1 1 14 14 LYS CA C 13 60.42 0.05 . 1 . . . A 116 LYS CA . 25298 1 163 . 1 1 14 14 LYS CB C 13 33.13 0.05 . 1 . . . A 116 LYS CB . 25298 1 164 . 1 1 14 14 LYS CG C 13 24.97 0.05 . 1 . . . A 116 LYS CG . 25298 1 165 . 1 1 14 14 LYS CD C 13 29.36 0.05 . 1 . . . A 116 LYS CD . 25298 1 166 . 1 1 14 14 LYS CE C 13 42.26 0.05 . 1 . . . A 116 LYS CE . 25298 1 167 . 1 1 14 14 LYS N N 15 128.04 0.05 . 1 . . . A 116 LYS N . 25298 1 168 . 1 1 15 15 ARG H H 1 8.63 0.02 . 1 . . . A 117 ARG H . 25298 1 169 . 1 1 15 15 ARG HA H 1 4.06 0.02 . 1 . . . A 117 ARG HA . 25298 1 170 . 1 1 15 15 ARG HB2 H 1 1.88 0.02 . 2 . . . A 117 ARG HB2 . 25298 1 171 . 1 1 15 15 ARG HB3 H 1 1.80 0.02 . 2 . . . A 117 ARG HB3 . 25298 1 172 . 1 1 15 15 ARG HG2 H 1 1.63 0.02 . 2 . . . A 117 ARG HG2 . 25298 1 173 . 1 1 15 15 ARG HG3 H 1 1.71 0.02 . 2 . . . A 117 ARG HG3 . 25298 1 174 . 1 1 15 15 ARG HD2 H 1 3.30 0.02 . 2 . . . A 117 ARG HD2 . 25298 1 175 . 1 1 15 15 ARG HD3 H 1 3.22 0.02 . 2 . . . A 117 ARG HD3 . 25298 1 176 . 1 1 15 15 ARG C C 13 179.04 0.05 . 1 . . . A 117 ARG C . 25298 1 177 . 1 1 15 15 ARG CA C 13 58.95 0.05 . 1 . . . A 117 ARG CA . 25298 1 178 . 1 1 15 15 ARG CB C 13 29.32 0.05 . 1 . . . A 117 ARG CB . 25298 1 179 . 1 1 15 15 ARG CG C 13 27.44 0.05 . 1 . . . A 117 ARG CG . 25298 1 180 . 1 1 15 15 ARG CD C 13 43.08 0.05 . 1 . . . A 117 ARG CD . 25298 1 181 . 1 1 15 15 ARG N N 15 118.16 0.05 . 1 . . . A 117 ARG N . 25298 1 182 . 1 1 16 16 LYS H H 1 8.03 0.02 . 1 . . . A 118 LYS H . 25298 1 183 . 1 1 16 16 LYS HA H 1 3.77 0.02 . 1 . . . A 118 LYS HA . 25298 1 184 . 1 1 16 16 LYS HB2 H 1 1.71 0.02 . 2 . . . A 118 LYS HB2 . 25298 1 185 . 1 1 16 16 LYS HB3 H 1 1.94 0.02 . 2 . . . A 118 LYS HB3 . 25298 1 186 . 1 1 16 16 LYS HG2 H 1 1.29 0.02 . 2 . . . A 118 LYS HG2 . 25298 1 187 . 1 1 16 16 LYS HG3 H 1 1.40 0.02 . 2 . . . A 118 LYS HG3 . 25298 1 188 . 1 1 16 16 LYS HD2 H 1 1.66 0.02 . 2 . . . A 118 LYS HD2 . 25298 1 189 . 1 1 16 16 LYS HD3 H 1 1.90 0.02 . 2 . . . A 118 LYS HD3 . 25298 1 190 . 1 1 16 16 LYS HE2 H 1 2.73 0.02 . 2 . . . A 118 LYS HE2 . 25298 1 191 . 1 1 16 16 LYS HE3 H 1 3.12 0.02 . 2 . . . A 118 LYS HE3 . 25298 1 192 . 1 1 16 16 LYS C C 13 177.89 0.05 . 1 . . . A 118 LYS C . 25298 1 193 . 1 1 16 16 LYS CA C 13 59.89 0.05 . 1 . . . A 118 LYS CA . 25298 1 194 . 1 1 16 16 LYS CB C 13 31.44 0.05 . 1 . . . A 118 LYS CB . 25298 1 195 . 1 1 16 16 LYS CG C 13 24.75 0.05 . 1 . . . A 118 LYS CG . 25298 1 196 . 1 1 16 16 LYS CD C 13 28.77 0.05 . 1 . . . A 118 LYS CD . 25298 1 197 . 1 1 16 16 LYS CE C 13 41.42 0.05 . 1 . . . A 118 LYS CE . 25298 1 198 . 1 1 16 16 LYS N N 15 120.15 0.05 . 1 . . . A 118 LYS N . 25298 1 199 . 1 1 17 17 PHE H H 1 8.40 0.02 . 1 . . . A 119 PHE H . 25298 1 200 . 1 1 17 17 PHE HA H 1 3.99 0.02 . 1 . . . A 119 PHE HA . 25298 1 201 . 1 1 17 17 PHE HB2 H 1 2.90 0.02 . 2 . . . A 119 PHE HB2 . 25298 1 202 . 1 1 17 17 PHE HB3 H 1 2.81 0.02 . 2 . . . A 119 PHE HB3 . 25298 1 203 . 1 1 17 17 PHE HD1 H 1 6.77 0.02 . 3 . . . A 119 PHE HD1 . 25298 1 204 . 1 1 17 17 PHE HD2 H 1 6.77 0.02 . 3 . . . A 119 PHE HD2 . 25298 1 205 . 1 1 17 17 PHE HE1 H 1 7.15 0.02 . 3 . . . A 119 PHE HE1 . 25298 1 206 . 1 1 17 17 PHE HE2 H 1 7.15 0.02 . 3 . . . A 119 PHE HE2 . 25298 1 207 . 1 1 17 17 PHE HZ H 1 7.36 0.02 . 1 . . . A 119 PHE HZ . 25298 1 208 . 1 1 17 17 PHE C C 13 176.08 0.05 . 1 . . . A 119 PHE C . 25298 1 209 . 1 1 17 17 PHE CA C 13 61.56 0.05 . 1 . . . A 119 PHE CA . 25298 1 210 . 1 1 17 17 PHE CB C 13 38.78 0.05 . 1 . . . A 119 PHE CB . 25298 1 211 . 1 1 17 17 PHE CD1 C 13 132.03 0.05 . 3 . . . A 119 PHE CD1 . 25298 1 212 . 1 1 17 17 PHE CD2 C 13 132.03 0.05 . 3 . . . A 119 PHE CD2 . 25298 1 213 . 1 1 17 17 PHE CE1 C 13 130.78 0.05 . 3 . . . A 119 PHE CE1 . 25298 1 214 . 1 1 17 17 PHE CE2 C 13 130.78 0.05 . 3 . . . A 119 PHE CE2 . 25298 1 215 . 1 1 17 17 PHE CZ C 13 129.77 0.05 . 1 . . . A 119 PHE CZ . 25298 1 216 . 1 1 17 17 PHE N N 15 119.16 0.05 . 1 . . . A 119 PHE N . 25298 1 217 . 1 1 18 18 GLU H H 1 8.38 0.02 . 1 . . . A 120 GLU H . 25298 1 218 . 1 1 18 18 GLU HA H 1 3.41 0.02 . 1 . . . A 120 GLU HA . 25298 1 219 . 1 1 18 18 GLU HB2 H 1 1.91 0.02 . 2 . . . A 120 GLU HB2 . 25298 1 220 . 1 1 18 18 GLU HB3 H 1 2.14 0.02 . 2 . . . A 120 GLU HB3 . 25298 1 221 . 1 1 18 18 GLU HG2 H 1 2.20 0.02 . 2 . . . A 120 GLU HG2 . 25298 1 222 . 1 1 18 18 GLU HG3 H 1 2.56 0.02 . 2 . . . A 120 GLU HG3 . 25298 1 223 . 1 1 18 18 GLU C C 13 179.92 0.05 . 1 . . . A 120 GLU C . 25298 1 224 . 1 1 18 18 GLU CA C 13 59.78 0.05 . 1 . . . A 120 GLU CA . 25298 1 225 . 1 1 18 18 GLU CB C 13 29.14 0.05 . 1 . . . A 120 GLU CB . 25298 1 226 . 1 1 18 18 GLU CG C 13 36.87 0.05 . 1 . . . A 120 GLU CG . 25298 1 227 . 1 1 18 18 GLU N N 15 117.30 0.05 . 1 . . . A 120 GLU N . 25298 1 228 . 1 1 19 19 LYS H H 1 7.61 0.02 . 1 . . . A 121 LYS H . 25298 1 229 . 1 1 19 19 LYS HA H 1 4.11 0.02 . 1 . . . A 121 LYS HA . 25298 1 230 . 1 1 19 19 LYS HB2 H 1 2.27 0.02 . 2 . . . A 121 LYS HB2 . 25298 1 231 . 1 1 19 19 LYS HB3 H 1 1.83 0.02 . 2 . . . A 121 LYS HB3 . 25298 1 232 . 1 1 19 19 LYS HG2 H 1 1.50 0.02 . 2 . . . A 121 LYS HG2 . 25298 1 233 . 1 1 19 19 LYS HG3 H 1 1.71 0.02 . 2 . . . A 121 LYS HG3 . 25298 1 234 . 1 1 19 19 LYS HD2 H 1 1.59 0.02 . 2 . . . A 121 LYS HD2 . 25298 1 235 . 1 1 19 19 LYS HD3 H 1 1.68 0.02 . 2 . . . A 121 LYS HD3 . 25298 1 236 . 1 1 19 19 LYS HE2 H 1 2.89 0.02 . 2 . . . A 121 LYS HE2 . 25298 1 237 . 1 1 19 19 LYS HE3 H 1 2.83 0.02 . 2 . . . A 121 LYS HE3 . 25298 1 238 . 1 1 19 19 LYS C C 13 179.63 0.05 . 1 . . . A 121 LYS C . 25298 1 239 . 1 1 19 19 LYS CA C 13 60.06 0.05 . 1 . . . A 121 LYS CA . 25298 1 240 . 1 1 19 19 LYS CB C 13 32.63 0.05 . 1 . . . A 121 LYS CB . 25298 1 241 . 1 1 19 19 LYS CG C 13 25.89 0.05 . 1 . . . A 121 LYS CG . 25298 1 242 . 1 1 19 19 LYS CD C 13 30.05 0.05 . 1 . . . A 121 LYS CD . 25298 1 243 . 1 1 19 19 LYS CE C 13 41.88 0.05 . 1 . . . A 121 LYS CE . 25298 1 244 . 1 1 19 19 LYS N N 15 119.68 0.05 . 1 . . . A 121 LYS N . 25298 1 245 . 1 1 20 20 VAL H H 1 8.36 0.02 . 1 . . . A 122 VAL H . 25298 1 246 . 1 1 20 20 VAL HA H 1 3.71 0.02 . 1 . . . A 122 VAL HA . 25298 1 247 . 1 1 20 20 VAL HB H 1 1.94 0.02 . 1 . . . A 122 VAL HB . 25298 1 248 . 1 1 20 20 VAL HG11 H 1 0.88 0.02 . 2 . . . A 122 VAL HG11 . 25298 1 249 . 1 1 20 20 VAL HG12 H 1 0.88 0.02 . 2 . . . A 122 VAL HG12 . 25298 1 250 . 1 1 20 20 VAL HG13 H 1 0.88 0.02 . 2 . . . A 122 VAL HG13 . 25298 1 251 . 1 1 20 20 VAL HG21 H 1 0.86 0.02 . 2 . . . A 122 VAL HG21 . 25298 1 252 . 1 1 20 20 VAL HG22 H 1 0.86 0.02 . 2 . . . A 122 VAL HG22 . 25298 1 253 . 1 1 20 20 VAL HG23 H 1 0.86 0.02 . 2 . . . A 122 VAL HG23 . 25298 1 254 . 1 1 20 20 VAL C C 13 177.17 0.05 . 1 . . . A 122 VAL C . 25298 1 255 . 1 1 20 20 VAL CA C 13 66.66 0.05 . 1 . . . A 122 VAL CA . 25298 1 256 . 1 1 20 20 VAL CB C 13 31.62 0.05 . 1 . . . A 122 VAL CB . 25298 1 257 . 1 1 20 20 VAL CG1 C 13 23.51 0.05 . 1 . . . A 122 VAL CG1 . 25298 1 258 . 1 1 20 20 VAL CG2 C 13 23.64 0.05 . 1 . . . A 122 VAL CG2 . 25298 1 259 . 1 1 20 20 VAL N N 15 121.19 0.05 . 1 . . . A 122 VAL N . 25298 1 260 . 1 1 21 21 LYS H H 1 8.98 0.02 . 1 . . . A 123 LYS H . 25298 1 261 . 1 1 21 21 LYS HA H 1 3.64 0.02 . 1 . . . A 123 LYS HA . 25298 1 262 . 1 1 21 21 LYS HB2 H 1 1.37 0.02 . 2 . . . A 123 LYS HB2 . 25298 1 263 . 1 1 21 21 LYS HB3 H 1 0.94 0.02 . 2 . . . A 123 LYS HB3 . 25298 1 264 . 1 1 21 21 LYS HG2 H 1 1.15 0.02 . 2 . . . A 123 LYS HG2 . 25298 1 265 . 1 1 21 21 LYS HG3 H 1 1.13 0.02 . 2 . . . A 123 LYS HG3 . 25298 1 266 . 1 1 21 21 LYS HD2 H 1 1.48 0.02 . 2 . . . A 123 LYS HD2 . 25298 1 267 . 1 1 21 21 LYS HD3 H 1 1.31 0.02 . 2 . . . A 123 LYS HD3 . 25298 1 268 . 1 1 21 21 LYS HE2 H 1 2.84 0.02 . 2 . . . A 123 LYS HE2 . 25298 1 269 . 1 1 21 21 LYS HE3 H 1 2.84 0.02 . 2 . . . A 123 LYS HE3 . 25298 1 270 . 1 1 21 21 LYS C C 13 177.23 0.05 . 1 . . . A 123 LYS C . 25298 1 271 . 1 1 21 21 LYS CA C 13 60.14 0.05 . 1 . . . A 123 LYS CA . 25298 1 272 . 1 1 21 21 LYS CB C 13 32.14 0.05 . 1 . . . A 123 LYS CB . 25298 1 273 . 1 1 21 21 LYS CG C 13 24.36 0.05 . 1 . . . A 123 LYS CG . 25298 1 274 . 1 1 21 21 LYS CD C 13 30.00 0.05 . 1 . . . A 123 LYS CD . 25298 1 275 . 1 1 21 21 LYS CE C 13 41.70 0.05 . 1 . . . A 123 LYS CE . 25298 1 276 . 1 1 21 21 LYS N N 15 120.87 0.05 . 1 . . . A 123 LYS N . 25298 1 277 . 1 1 22 22 GLU H H 1 7.62 0.02 . 1 . . . A 124 GLU H . 25298 1 278 . 1 1 22 22 GLU HA H 1 4.02 0.02 . 1 . . . A 124 GLU HA . 25298 1 279 . 1 1 22 22 GLU HB2 H 1 2.15 0.02 . 2 . . . A 124 GLU HB2 . 25298 1 280 . 1 1 22 22 GLU HB3 H 1 2.04 0.02 . 2 . . . A 124 GLU HB3 . 25298 1 281 . 1 1 22 22 GLU HG2 H 1 2.07 0.02 . 2 . . . A 124 GLU HG2 . 25298 1 282 . 1 1 22 22 GLU HG3 H 1 2.20 0.02 . 2 . . . A 124 GLU HG3 . 25298 1 283 . 1 1 22 22 GLU C C 13 177.85 0.05 . 1 . . . A 124 GLU C . 25298 1 284 . 1 1 22 22 GLU CA C 13 59.61 0.05 . 1 . . . A 124 GLU CA . 25298 1 285 . 1 1 22 22 GLU CB C 13 29.92 0.05 . 1 . . . A 124 GLU CB . 25298 1 286 . 1 1 22 22 GLU CG C 13 36.96 0.05 . 1 . . . A 124 GLU CG . 25298 1 287 . 1 1 22 22 GLU N N 15 118.34 0.05 . 1 . . . A 124 GLU N . 25298 1 288 . 1 1 23 23 TYR H H 1 7.47 0.02 . 1 . . . A 125 TYR H . 25298 1 289 . 1 1 23 23 TYR HA H 1 4.16 0.02 . 1 . . . A 125 TYR HA . 25298 1 290 . 1 1 23 23 TYR HB2 H 1 2.79 0.02 . 2 . . . A 125 TYR HB2 . 25298 1 291 . 1 1 23 23 TYR HB3 H 1 2.92 0.02 . 2 . . . A 125 TYR HB3 . 25298 1 292 . 1 1 23 23 TYR HD1 H 1 6.36 0.02 . 3 . . . A 125 TYR HD1 . 25298 1 293 . 1 1 23 23 TYR HD2 H 1 6.36 0.02 . 3 . . . A 125 TYR HD2 . 25298 1 294 . 1 1 23 23 TYR HE1 H 1 6.17 0.02 . 3 . . . A 125 TYR HE1 . 25298 1 295 . 1 1 23 23 TYR HE2 H 1 6.17 0.02 . 3 . . . A 125 TYR HE2 . 25298 1 296 . 1 1 23 23 TYR C C 13 176.30 0.05 . 1 . . . A 125 TYR C . 25298 1 297 . 1 1 23 23 TYR CA C 13 59.94 0.05 . 1 . . . A 125 TYR CA . 25298 1 298 . 1 1 23 23 TYR CB C 13 38.59 0.05 . 1 . . . A 125 TYR CB . 25298 1 299 . 1 1 23 23 TYR CD1 C 13 131.85 0.05 . 3 . . . A 125 TYR CD1 . 25298 1 300 . 1 1 23 23 TYR CD2 C 13 131.85 0.05 . 3 . . . A 125 TYR CD2 . 25298 1 301 . 1 1 23 23 TYR CE1 C 13 117.17 0.05 . 3 . . . A 125 TYR CE1 . 25298 1 302 . 1 1 23 23 TYR CE2 C 13 117.17 0.05 . 3 . . . A 125 TYR CE2 . 25298 1 303 . 1 1 23 23 TYR N N 15 119.83 0.05 . 1 . . . A 125 TYR N . 25298 1 304 . 1 1 24 24 LYS H H 1 8.43 0.02 . 1 . . . A 126 LYS H . 25298 1 305 . 1 1 24 24 LYS HA H 1 3.35 0.02 . 1 . . . A 126 LYS HA . 25298 1 306 . 1 1 24 24 LYS HB2 H 1 1.93 0.02 . 2 . . . A 126 LYS HB2 . 25298 1 307 . 1 1 24 24 LYS HB3 H 1 2.14 0.02 . 2 . . . A 126 LYS HB3 . 25298 1 308 . 1 1 24 24 LYS HG2 H 1 1.39 0.02 . 2 . . . A 126 LYS HG2 . 25298 1 309 . 1 1 24 24 LYS HG3 H 1 1.39 0.02 . 2 . . . A 126 LYS HG3 . 25298 1 310 . 1 1 24 24 LYS HD2 H 1 1.67 0.02 . 2 . . . A 126 LYS HD2 . 25298 1 311 . 1 1 24 24 LYS HD3 H 1 1.73 0.02 . 2 . . . A 126 LYS HD3 . 25298 1 312 . 1 1 24 24 LYS HE2 H 1 3.05 0.02 . 2 . . . A 126 LYS HE2 . 25298 1 313 . 1 1 24 24 LYS HE3 H 1 3.12 0.02 . 2 . . . A 126 LYS HE3 . 25298 1 314 . 1 1 24 24 LYS C C 13 178.54 0.05 . 1 . . . A 126 LYS C . 25298 1 315 . 1 1 24 24 LYS CA C 13 60.59 0.05 . 1 . . . A 126 LYS CA . 25298 1 316 . 1 1 24 24 LYS CB C 13 32.82 0.05 . 1 . . . A 126 LYS CB . 25298 1 317 . 1 1 24 24 LYS CG C 13 26.11 0.05 . 1 . . . A 126 LYS CG . 25298 1 318 . 1 1 24 24 LYS CD C 13 29.95 0.05 . 1 . . . A 126 LYS CD . 25298 1 319 . 1 1 24 24 LYS CE C 13 42.71 0.05 . 1 . . . A 126 LYS CE . 25298 1 320 . 1 1 24 24 LYS N N 15 119.02 0.05 . 1 . . . A 126 LYS N . 25298 1 321 . 1 1 25 25 GLU H H 1 8.83 0.02 . 1 . . . A 127 GLU H . 25298 1 322 . 1 1 25 25 GLU HA H 1 3.92 0.02 . 1 . . . A 127 GLU HA . 25298 1 323 . 1 1 25 25 GLU HB2 H 1 1.93 0.02 . 2 . . . A 127 GLU HB2 . 25298 1 324 . 1 1 25 25 GLU HB3 H 1 2.15 0.02 . 2 . . . A 127 GLU HB3 . 25298 1 325 . 1 1 25 25 GLU HG2 H 1 2.29 0.02 . 2 . . . A 127 GLU HG2 . 25298 1 326 . 1 1 25 25 GLU HG3 H 1 2.62 0.02 . 2 . . . A 127 GLU HG3 . 25298 1 327 . 1 1 25 25 GLU C C 13 179.97 0.05 . 1 . . . A 127 GLU C . 25298 1 328 . 1 1 25 25 GLU CA C 13 59.49 0.05 . 1 . . . A 127 GLU CA . 25298 1 329 . 1 1 25 25 GLU CB C 13 28.75 0.05 . 1 . . . A 127 GLU CB . 25298 1 330 . 1 1 25 25 GLU CG C 13 37.63 0.05 . 1 . . . A 127 GLU CG . 25298 1 331 . 1 1 25 25 GLU N N 15 118.37 0.05 . 1 . . . A 127 GLU N . 25298 1 332 . 1 1 26 26 ALA H H 1 8.32 0.02 . 1 . . . A 128 ALA H . 25298 1 333 . 1 1 26 26 ALA HA H 1 4.03 0.02 . 1 . . . A 128 ALA HA . 25298 1 334 . 1 1 26 26 ALA HB1 H 1 1.51 0.02 . 1 . . . A 128 ALA HB1 . 25298 1 335 . 1 1 26 26 ALA HB2 H 1 1.51 0.02 . 1 . . . A 128 ALA HB2 . 25298 1 336 . 1 1 26 26 ALA HB3 H 1 1.51 0.02 . 1 . . . A 128 ALA HB3 . 25298 1 337 . 1 1 26 26 ALA C C 13 179.30 0.05 . 1 . . . A 128 ALA C . 25298 1 338 . 1 1 26 26 ALA CA C 13 55.26 0.05 . 1 . . . A 128 ALA CA . 25298 1 339 . 1 1 26 26 ALA CB C 13 17.71 0.05 . 1 . . . A 128 ALA CB . 25298 1 340 . 1 1 26 26 ALA N N 15 125.23 0.05 . 1 . . . A 128 ALA N . 25298 1 341 . 1 1 27 27 LEU H H 1 8.02 0.02 . 1 . . . A 129 LEU H . 25298 1 342 . 1 1 27 27 LEU HA H 1 3.92 0.02 . 1 . . . A 129 LEU HA . 25298 1 343 . 1 1 27 27 LEU HB2 H 1 1.12 0.02 . 2 . . . A 129 LEU HB2 . 25298 1 344 . 1 1 27 27 LEU HB3 H 1 1.77 0.02 . 2 . . . A 129 LEU HB3 . 25298 1 345 . 1 1 27 27 LEU HG H 1 1.14 0.02 . 1 . . . A 129 LEU HG . 25298 1 346 . 1 1 27 27 LEU HD11 H 1 0.34 0.02 . 2 . . . A 129 LEU HD11 . 25298 1 347 . 1 1 27 27 LEU HD12 H 1 0.34 0.02 . 2 . . . A 129 LEU HD12 . 25298 1 348 . 1 1 27 27 LEU HD13 H 1 0.34 0.02 . 2 . . . A 129 LEU HD13 . 25298 1 349 . 1 1 27 27 LEU HD21 H 1 0.50 0.02 . 2 . . . A 129 LEU HD21 . 25298 1 350 . 1 1 27 27 LEU HD22 H 1 0.50 0.02 . 2 . . . A 129 LEU HD22 . 25298 1 351 . 1 1 27 27 LEU HD23 H 1 0.50 0.02 . 2 . . . A 129 LEU HD23 . 25298 1 352 . 1 1 27 27 LEU C C 13 181.42 0.05 . 1 . . . A 129 LEU C . 25298 1 353 . 1 1 27 27 LEU CA C 13 57.74 0.05 . 1 . . . A 129 LEU CA . 25298 1 354 . 1 1 27 27 LEU CB C 13 40.87 0.05 . 1 . . . A 129 LEU CB . 25298 1 355 . 1 1 27 27 LEU CG C 13 26.26 0.05 . 1 . . . A 129 LEU CG . 25298 1 356 . 1 1 27 27 LEU CD1 C 13 26.45 0.05 . 1 . . . A 129 LEU CD1 . 25298 1 357 . 1 1 27 27 LEU CD2 C 13 21.14 0.05 . 1 . . . A 129 LEU CD2 . 25298 1 358 . 1 1 27 27 LEU N N 15 117.66 0.05 . 1 . . . A 129 LEU N . 25298 1 359 . 1 1 28 28 ASP H H 1 8.67 0.02 . 1 . . . A 130 ASP H . 25298 1 360 . 1 1 28 28 ASP HA H 1 3.98 0.02 . 1 . . . A 130 ASP HA . 25298 1 361 . 1 1 28 28 ASP HB2 H 1 2.82 0.02 . 2 . . . A 130 ASP HB2 . 25298 1 362 . 1 1 28 28 ASP HB3 H 1 2.37 0.02 . 2 . . . A 130 ASP HB3 . 25298 1 363 . 1 1 28 28 ASP C C 13 179.04 0.05 . 1 . . . A 130 ASP C . 25298 1 364 . 1 1 28 28 ASP CA C 13 57.59 0.05 . 1 . . . A 130 ASP CA . 25298 1 365 . 1 1 28 28 ASP CB C 13 39.72 0.05 . 1 . . . A 130 ASP CB . 25298 1 366 . 1 1 28 28 ASP N N 15 120.49 0.05 . 1 . . . A 130 ASP N . 25298 1 367 . 1 1 29 29 LEU H H 1 7.78 0.02 . 1 . . . A 131 LEU H . 25298 1 368 . 1 1 29 29 LEU HA H 1 4.54 0.02 . 1 . . . A 131 LEU HA . 25298 1 369 . 1 1 29 29 LEU HB2 H 1 2.01 0.02 . 2 . . . A 131 LEU HB2 . 25298 1 370 . 1 1 29 29 LEU HB3 H 1 1.65 0.02 . 2 . . . A 131 LEU HB3 . 25298 1 371 . 1 1 29 29 LEU HG H 1 1.79 0.02 . 1 . . . A 131 LEU HG . 25298 1 372 . 1 1 29 29 LEU HD11 H 1 0.97 0.02 . 2 . . . A 131 LEU HD11 . 25298 1 373 . 1 1 29 29 LEU HD12 H 1 0.97 0.02 . 2 . . . A 131 LEU HD12 . 25298 1 374 . 1 1 29 29 LEU HD13 H 1 0.97 0.02 . 2 . . . A 131 LEU HD13 . 25298 1 375 . 1 1 29 29 LEU HD21 H 1 0.91 0.02 . 2 . . . A 131 LEU HD21 . 25298 1 376 . 1 1 29 29 LEU HD22 H 1 0.91 0.02 . 2 . . . A 131 LEU HD22 . 25298 1 377 . 1 1 29 29 LEU HD23 H 1 0.91 0.02 . 2 . . . A 131 LEU HD23 . 25298 1 378 . 1 1 29 29 LEU C C 13 178.99 0.05 . 1 . . . A 131 LEU C . 25298 1 379 . 1 1 29 29 LEU CA C 13 58.08 0.05 . 1 . . . A 131 LEU CA . 25298 1 380 . 1 1 29 29 LEU CB C 13 41.52 0.05 . 1 . . . A 131 LEU CB . 25298 1 381 . 1 1 29 29 LEU CG C 13 26.78 0.05 . 1 . . . A 131 LEU CG . 25298 1 382 . 1 1 29 29 LEU CD1 C 13 24.78 0.05 . 1 . . . A 131 LEU CD1 . 25298 1 383 . 1 1 29 29 LEU CD2 C 13 26.47 0.05 . 1 . . . A 131 LEU CD2 . 25298 1 384 . 1 1 29 29 LEU N N 15 123.21 0.05 . 1 . . . A 131 LEU N . 25298 1 385 . 1 1 30 30 LEU H H 1 7.82 0.02 . 1 . . . A 132 LEU H . 25298 1 386 . 1 1 30 30 LEU HA H 1 3.82 0.02 . 1 . . . A 132 LEU HA . 25298 1 387 . 1 1 30 30 LEU HB2 H 1 1.85 0.02 . 2 . . . A 132 LEU HB2 . 25298 1 388 . 1 1 30 30 LEU HB3 H 1 1.62 0.02 . 2 . . . A 132 LEU HB3 . 25298 1 389 . 1 1 30 30 LEU HG H 1 0.91 0.02 . 1 . . . A 132 LEU HG . 25298 1 390 . 1 1 30 30 LEU HD11 H 1 0.86 0.02 . 2 . . . A 132 LEU HD11 . 25298 1 391 . 1 1 30 30 LEU HD12 H 1 0.86 0.02 . 2 . . . A 132 LEU HD12 . 25298 1 392 . 1 1 30 30 LEU HD13 H 1 0.86 0.02 . 2 . . . A 132 LEU HD13 . 25298 1 393 . 1 1 30 30 LEU HD21 H 1 0.86 0.02 . 2 . . . A 132 LEU HD21 . 25298 1 394 . 1 1 30 30 LEU HD22 H 1 0.86 0.02 . 2 . . . A 132 LEU HD22 . 25298 1 395 . 1 1 30 30 LEU HD23 H 1 0.86 0.02 . 2 . . . A 132 LEU HD23 . 25298 1 396 . 1 1 30 30 LEU C C 13 178.14 0.05 . 1 . . . A 132 LEU C . 25298 1 397 . 1 1 30 30 LEU CA C 13 58.13 0.05 . 1 . . . A 132 LEU CA . 25298 1 398 . 1 1 30 30 LEU CB C 13 42.40 0.05 . 1 . . . A 132 LEU CB . 25298 1 399 . 1 1 30 30 LEU CG C 13 25.95 0.05 . 1 . . . A 132 LEU CG . 25298 1 400 . 1 1 30 30 LEU CD1 C 13 24.61 0.05 . 2 . . . A 132 LEU CD1 . 25298 1 401 . 1 1 30 30 LEU CD2 C 13 24.61 0.05 . 2 . . . A 132 LEU CD2 . 25298 1 402 . 1 1 30 30 LEU N N 15 119.20 0.05 . 1 . . . A 132 LEU N . 25298 1 403 . 1 1 31 31 ASP H H 1 7.12 0.02 . 1 . . . A 133 ASP H . 25298 1 404 . 1 1 31 31 ASP HA H 1 4.61 0.02 . 1 . . . A 133 ASP HA . 25298 1 405 . 1 1 31 31 ASP HB2 H 1 2.80 0.02 . 2 . . . A 133 ASP HB2 . 25298 1 406 . 1 1 31 31 ASP HB3 H 1 2.80 0.02 . 2 . . . A 133 ASP HB3 . 25298 1 407 . 1 1 31 31 ASP C C 13 176.46 0.05 . 1 . . . A 133 ASP C . 25298 1 408 . 1 1 31 31 ASP CA C 13 55.55 0.05 . 1 . . . A 133 ASP CA . 25298 1 409 . 1 1 31 31 ASP CB C 13 41.78 0.05 . 1 . . . A 133 ASP CB . 25298 1 410 . 1 1 31 31 ASP N N 15 114.80 0.05 . 1 . . . A 133 ASP N . 25298 1 411 . 1 1 32 32 TYR H H 1 7.85 0.02 . 1 . . . A 134 TYR H . 25298 1 412 . 1 1 32 32 TYR HA H 1 4.29 0.02 . 1 . . . A 134 TYR HA . 25298 1 413 . 1 1 32 32 TYR HB2 H 1 3.35 0.02 . 2 . . . A 134 TYR HB2 . 25298 1 414 . 1 1 32 32 TYR HB3 H 1 3.11 0.02 . 2 . . . A 134 TYR HB3 . 25298 1 415 . 1 1 32 32 TYR HD1 H 1 6.95 0.02 . 3 . . . A 134 TYR HD1 . 25298 1 416 . 1 1 32 32 TYR HD2 H 1 6.95 0.02 . 3 . . . A 134 TYR HD2 . 25298 1 417 . 1 1 32 32 TYR HE1 H 1 6.78 0.02 . 3 . . . A 134 TYR HE1 . 25298 1 418 . 1 1 32 32 TYR HE2 H 1 6.78 0.02 . 3 . . . A 134 TYR HE2 . 25298 1 419 . 1 1 32 32 TYR C C 13 176.62 0.05 . 1 . . . A 134 TYR C . 25298 1 420 . 1 1 32 32 TYR CA C 13 60.29 0.05 . 1 . . . A 134 TYR CA . 25298 1 421 . 1 1 32 32 TYR CB C 13 42.99 0.05 . 1 . . . A 134 TYR CB . 25298 1 422 . 1 1 32 32 TYR CD1 C 13 132.61 0.05 . 3 . . . A 134 TYR CD1 . 25298 1 423 . 1 1 32 32 TYR CD2 C 13 132.61 0.05 . 3 . . . A 134 TYR CD2 . 25298 1 424 . 1 1 32 32 TYR CE1 C 13 117.82 0.05 . 3 . . . A 134 TYR CE1 . 25298 1 425 . 1 1 32 32 TYR CE2 C 13 117.82 0.05 . 3 . . . A 134 TYR CE2 . 25298 1 426 . 1 1 32 32 TYR N N 15 121.17 0.05 . 1 . . . A 134 TYR N . 25298 1 427 . 1 1 33 33 VAL H H 1 7.73 0.02 . 1 . . . A 135 VAL H . 25298 1 428 . 1 1 33 33 VAL HA H 1 4.00 0.02 . 1 . . . A 135 VAL HA . 25298 1 429 . 1 1 33 33 VAL HB H 1 2.18 0.02 . 1 . . . A 135 VAL HB . 25298 1 430 . 1 1 33 33 VAL HG11 H 1 1.26 0.02 . 2 . . . A 135 VAL HG11 . 25298 1 431 . 1 1 33 33 VAL HG12 H 1 1.26 0.02 . 2 . . . A 135 VAL HG12 . 25298 1 432 . 1 1 33 33 VAL HG13 H 1 1.26 0.02 . 2 . . . A 135 VAL HG13 . 25298 1 433 . 1 1 33 33 VAL HG21 H 1 1.10 0.02 . 2 . . . A 135 VAL HG21 . 25298 1 434 . 1 1 33 33 VAL HG22 H 1 1.10 0.02 . 2 . . . A 135 VAL HG22 . 25298 1 435 . 1 1 33 33 VAL HG23 H 1 1.10 0.02 . 2 . . . A 135 VAL HG23 . 25298 1 436 . 1 1 33 33 VAL C C 13 175.31 0.05 . 1 . . . A 135 VAL C . 25298 1 437 . 1 1 33 33 VAL CA C 13 62.04 0.05 . 1 . . . A 135 VAL CA . 25298 1 438 . 1 1 33 33 VAL CB C 13 33.06 0.05 . 1 . . . A 135 VAL CB . 25298 1 439 . 1 1 33 33 VAL CG1 C 13 22.44 0.05 . 1 . . . A 135 VAL CG1 . 25298 1 440 . 1 1 33 33 VAL CG2 C 13 21.30 0.05 . 1 . . . A 135 VAL CG2 . 25298 1 441 . 1 1 33 33 VAL N N 15 113.29 0.05 . 1 . . . A 135 VAL N . 25298 1 442 . 1 1 34 34 GLN H H 1 8.56 0.02 . 1 . . . A 136 GLN H . 25298 1 443 . 1 1 34 34 GLN HA H 1 4.43 0.02 . 1 . . . A 136 GLN HA . 25298 1 444 . 1 1 34 34 GLN HB2 H 1 2.43 0.02 . 2 . . . A 136 GLN HB2 . 25298 1 445 . 1 1 34 34 GLN HB3 H 1 2.03 0.02 . 2 . . . A 136 GLN HB3 . 25298 1 446 . 1 1 34 34 GLN HG2 H 1 2.58 0.02 . 2 . . . A 136 GLN HG2 . 25298 1 447 . 1 1 34 34 GLN HG3 H 1 2.58 0.02 . 2 . . . A 136 GLN HG3 . 25298 1 448 . 1 1 34 34 GLN HE21 H 1 7.66 0.02 . 2 . . . A 136 GLN HE21 . 25298 1 449 . 1 1 34 34 GLN HE22 H 1 7.76 0.02 . 2 . . . A 136 GLN HE22 . 25298 1 450 . 1 1 34 34 GLN CA C 13 54.78 0.05 . 1 . . . A 136 GLN CA . 25298 1 451 . 1 1 34 34 GLN CB C 13 28.23 0.05 . 1 . . . A 136 GLN CB . 25298 1 452 . 1 1 34 34 GLN CG C 13 34.21 0.05 . 1 . . . A 136 GLN CG . 25298 1 453 . 1 1 34 34 GLN N N 15 122.11 0.05 . 1 . . . A 136 GLN N . 25298 1 454 . 1 1 34 34 GLN NE2 N 15 114.24 0.05 . 1 . . . A 136 GLN NE2 . 25298 1 455 . 1 1 35 35 PRO HA H 1 4.16 0.02 . 1 . . . A 137 PRO HA . 25298 1 456 . 1 1 35 35 PRO HB2 H 1 2.03 0.02 . 2 . . . A 137 PRO HB2 . 25298 1 457 . 1 1 35 35 PRO HB3 H 1 2.44 0.02 . 2 . . . A 137 PRO HB3 . 25298 1 458 . 1 1 35 35 PRO HG2 H 1 2.22 0.02 . 2 . . . A 137 PRO HG2 . 25298 1 459 . 1 1 35 35 PRO HG3 H 1 2.11 0.02 . 2 . . . A 137 PRO HG3 . 25298 1 460 . 1 1 35 35 PRO HD2 H 1 3.87 0.02 . 2 . . . A 137 PRO HD2 . 25298 1 461 . 1 1 35 35 PRO HD3 H 1 3.87 0.02 . 2 . . . A 137 PRO HD3 . 25298 1 462 . 1 1 35 35 PRO C C 13 178.59 0.05 . 1 . . . A 137 PRO C . 25298 1 463 . 1 1 35 35 PRO CA C 13 66.08 0.05 . 1 . . . A 137 PRO CA . 25298 1 464 . 1 1 35 35 PRO CB C 13 32.15 0.05 . 1 . . . A 137 PRO CB . 25298 1 465 . 1 1 35 35 PRO CG C 13 27.80 0.05 . 1 . . . A 137 PRO CG . 25298 1 466 . 1 1 35 35 PRO CD C 13 50.76 0.05 . 1 . . . A 137 PRO CD . 25298 1 467 . 1 1 36 36 ASP H H 1 8.87 0.02 . 1 . . . A 138 ASP H . 25298 1 468 . 1 1 36 36 ASP HA H 1 4.35 0.02 . 1 . . . A 138 ASP HA . 25298 1 469 . 1 1 36 36 ASP HB2 H 1 2.73 0.02 . 2 . . . A 138 ASP HB2 . 25298 1 470 . 1 1 36 36 ASP HB3 H 1 2.62 0.02 . 2 . . . A 138 ASP HB3 . 25298 1 471 . 1 1 36 36 ASP C C 13 178.83 0.05 . 1 . . . A 138 ASP C . 25298 1 472 . 1 1 36 36 ASP CA C 13 56.96 0.05 . 1 . . . A 138 ASP CA . 25298 1 473 . 1 1 36 36 ASP CB C 13 39.40 0.05 . 1 . . . A 138 ASP CB . 25298 1 474 . 1 1 36 36 ASP N N 15 115.89 0.05 . 1 . . . A 138 ASP N . 25298 1 475 . 1 1 37 37 VAL H H 1 7.53 0.02 . 1 . . . A 139 VAL H . 25298 1 476 . 1 1 37 37 VAL HA H 1 3.89 0.02 . 1 . . . A 139 VAL HA . 25298 1 477 . 1 1 37 37 VAL HB H 1 2.25 0.02 . 1 . . . A 139 VAL HB . 25298 1 478 . 1 1 37 37 VAL HG11 H 1 1.14 0.02 . 2 . . . A 139 VAL HG11 . 25298 1 479 . 1 1 37 37 VAL HG12 H 1 1.14 0.02 . 2 . . . A 139 VAL HG12 . 25298 1 480 . 1 1 37 37 VAL HG13 H 1 1.14 0.02 . 2 . . . A 139 VAL HG13 . 25298 1 481 . 1 1 37 37 VAL HG21 H 1 1.10 0.02 . 2 . . . A 139 VAL HG21 . 25298 1 482 . 1 1 37 37 VAL HG22 H 1 1.10 0.02 . 2 . . . A 139 VAL HG22 . 25298 1 483 . 1 1 37 37 VAL HG23 H 1 1.10 0.02 . 2 . . . A 139 VAL HG23 . 25298 1 484 . 1 1 37 37 VAL C C 13 177.55 0.05 . 1 . . . A 139 VAL C . 25298 1 485 . 1 1 37 37 VAL CA C 13 65.57 0.05 . 1 . . . A 139 VAL CA . 25298 1 486 . 1 1 37 37 VAL CB C 13 31.97 0.05 . 1 . . . A 139 VAL CB . 25298 1 487 . 1 1 37 37 VAL CG1 C 13 22.29 0.05 . 1 . . . A 139 VAL CG1 . 25298 1 488 . 1 1 37 37 VAL CG2 C 13 21.31 0.05 . 1 . . . A 139 VAL CG2 . 25298 1 489 . 1 1 37 37 VAL N N 15 123.90 0.05 . 1 . . . A 139 VAL N . 25298 1 490 . 1 1 38 38 LYS H H 1 7.32 0.02 . 1 . . . A 140 LYS H . 25298 1 491 . 1 1 38 38 LYS HA H 1 3.79 0.02 . 1 . . . A 140 LYS HA . 25298 1 492 . 1 1 38 38 LYS HB2 H 1 1.84 0.02 . 2 . . . A 140 LYS HB2 . 25298 1 493 . 1 1 38 38 LYS HB3 H 1 1.84 0.02 . 2 . . . A 140 LYS HB3 . 25298 1 494 . 1 1 38 38 LYS HG2 H 1 1.45 0.02 . 2 . . . A 140 LYS HG2 . 25298 1 495 . 1 1 38 38 LYS HG3 H 1 1.36 0.02 . 2 . . . A 140 LYS HG3 . 25298 1 496 . 1 1 38 38 LYS HD2 H 1 1.79 0.02 . 2 . . . A 140 LYS HD2 . 25298 1 497 . 1 1 38 38 LYS HD3 H 1 1.79 0.02 . 2 . . . A 140 LYS HD3 . 25298 1 498 . 1 1 38 38 LYS HE2 H 1 2.92 0.02 . 2 . . . A 140 LYS HE2 . 25298 1 499 . 1 1 38 38 LYS HE3 H 1 2.92 0.02 . 2 . . . A 140 LYS HE3 . 25298 1 500 . 1 1 38 38 LYS C C 13 179.18 0.05 . 1 . . . A 140 LYS C . 25298 1 501 . 1 1 38 38 LYS CA C 13 60.38 0.05 . 1 . . . A 140 LYS CA . 25298 1 502 . 1 1 38 38 LYS CB C 13 32.08 0.05 . 1 . . . A 140 LYS CB . 25298 1 503 . 1 1 38 38 LYS CG C 13 26.34 0.05 . 1 . . . A 140 LYS CG . 25298 1 504 . 1 1 38 38 LYS CD C 13 29.64 0.05 . 1 . . . A 140 LYS CD . 25298 1 505 . 1 1 38 38 LYS CE C 13 42.14 0.05 . 1 . . . A 140 LYS CE . 25298 1 506 . 1 1 38 38 LYS N N 15 118.91 0.05 . 1 . . . A 140 LYS N . 25298 1 507 . 1 1 39 39 LYS H H 1 8.13 0.02 . 1 . . . A 141 LYS H . 25298 1 508 . 1 1 39 39 LYS HA H 1 3.98 0.02 . 1 . . . A 141 LYS HA . 25298 1 509 . 1 1 39 39 LYS HB2 H 1 1.84 0.02 . 2 . . . A 141 LYS HB2 . 25298 1 510 . 1 1 39 39 LYS HB3 H 1 1.84 0.02 . 2 . . . A 141 LYS HB3 . 25298 1 511 . 1 1 39 39 LYS HG2 H 1 1.50 0.02 . 2 . . . A 141 LYS HG2 . 25298 1 512 . 1 1 39 39 LYS HG3 H 1 1.35 0.02 . 2 . . . A 141 LYS HG3 . 25298 1 513 . 1 1 39 39 LYS HD2 H 1 1.67 0.02 . 2 . . . A 141 LYS HD2 . 25298 1 514 . 1 1 39 39 LYS HD3 H 1 1.67 0.02 . 2 . . . A 141 LYS HD3 . 25298 1 515 . 1 1 39 39 LYS HE2 H 1 2.93 0.02 . 2 . . . A 141 LYS HE2 . 25298 1 516 . 1 1 39 39 LYS HE3 H 1 2.93 0.02 . 2 . . . A 141 LYS HE3 . 25298 1 517 . 1 1 39 39 LYS C C 13 178.44 0.05 . 1 . . . A 141 LYS C . 25298 1 518 . 1 1 39 39 LYS CA C 13 59.42 0.05 . 1 . . . A 141 LYS CA . 25298 1 519 . 1 1 39 39 LYS CB C 13 32.48 0.05 . 1 . . . A 141 LYS CB . 25298 1 520 . 1 1 39 39 LYS CG C 13 24.95 0.05 . 1 . . . A 141 LYS CG . 25298 1 521 . 1 1 39 39 LYS CD C 13 29.40 0.05 . 1 . . . A 141 LYS CD . 25298 1 522 . 1 1 39 39 LYS CE C 13 42.10 0.05 . 1 . . . A 141 LYS CE . 25298 1 523 . 1 1 39 39 LYS N N 15 119.30 0.05 . 1 . . . A 141 LYS N . 25298 1 524 . 1 1 40 40 ALA H H 1 7.71 0.02 . 1 . . . A 142 ALA H . 25298 1 525 . 1 1 40 40 ALA HA H 1 4.09 0.02 . 1 . . . A 142 ALA HA . 25298 1 526 . 1 1 40 40 ALA HB1 H 1 1.56 0.02 . 1 . . . A 142 ALA HB1 . 25298 1 527 . 1 1 40 40 ALA HB2 H 1 1.56 0.02 . 1 . . . A 142 ALA HB2 . 25298 1 528 . 1 1 40 40 ALA HB3 H 1 1.56 0.02 . 1 . . . A 142 ALA HB3 . 25298 1 529 . 1 1 40 40 ALA C C 13 180.10 0.05 . 1 . . . A 142 ALA C . 25298 1 530 . 1 1 40 40 ALA CA C 13 55.00 0.05 . 1 . . . A 142 ALA CA . 25298 1 531 . 1 1 40 40 ALA CB C 13 18.18 0.05 . 1 . . . A 142 ALA CB . 25298 1 532 . 1 1 40 40 ALA N N 15 122.91 0.05 . 1 . . . A 142 ALA N . 25298 1 533 . 1 1 41 41 CYS H H 1 8.08 0.02 . 1 . . . A 143 CYS H . 25298 1 534 . 1 1 41 41 CYS HA H 1 3.01 0.02 . 1 . . . A 143 CYS HA . 25298 1 535 . 1 1 41 41 CYS HB2 H 1 2.83 0.02 . 2 . . . A 143 CYS HB2 . 25298 1 536 . 1 1 41 41 CYS HB3 H 1 1.94 0.02 . 2 . . . A 143 CYS HB3 . 25298 1 537 . 1 1 41 41 CYS C C 13 177.34 0.05 . 1 . . . A 143 CYS C . 25298 1 538 . 1 1 41 41 CYS CA C 13 62.13 0.05 . 1 . . . A 143 CYS CA . 25298 1 539 . 1 1 41 41 CYS CB C 13 26.20 0.05 . 1 . . . A 143 CYS CB . 25298 1 540 . 1 1 41 41 CYS N N 15 119.36 0.05 . 1 . . . A 143 CYS N . 25298 1 541 . 1 1 42 42 CYS H H 1 8.03 0.02 . 1 . . . A 144 CYS H . 25298 1 542 . 1 1 42 42 CYS HA H 1 4.27 0.02 . 1 . . . A 144 CYS HA . 25298 1 543 . 1 1 42 42 CYS HB2 H 1 2.96 0.02 . 2 . . . A 144 CYS HB2 . 25298 1 544 . 1 1 42 42 CYS HB3 H 1 2.96 0.02 . 2 . . . A 144 CYS HB3 . 25298 1 545 . 1 1 42 42 CYS C C 13 177.90 0.05 . 1 . . . A 144 CYS C . 25298 1 546 . 1 1 42 42 CYS CA C 13 62.73 0.05 . 1 . . . A 144 CYS CA . 25298 1 547 . 1 1 42 42 CYS CB C 13 26.38 0.05 . 1 . . . A 144 CYS CB . 25298 1 548 . 1 1 42 42 CYS N N 15 118.74 0.05 . 1 . . . A 144 CYS N . 25298 1 549 . 1 1 43 43 GLN H H 1 8.15 0.02 . 1 . . . A 145 GLN H . 25298 1 550 . 1 1 43 43 GLN HA H 1 4.04 0.02 . 1 . . . A 145 GLN HA . 25298 1 551 . 1 1 43 43 GLN HB2 H 1 2.14 0.02 . 2 . . . A 145 GLN HB2 . 25298 1 552 . 1 1 43 43 GLN HB3 H 1 2.10 0.02 . 2 . . . A 145 GLN HB3 . 25298 1 553 . 1 1 43 43 GLN HG2 H 1 2.48 0.02 . 2 . . . A 145 GLN HG2 . 25298 1 554 . 1 1 43 43 GLN HG3 H 1 2.37 0.02 . 2 . . . A 145 GLN HG3 . 25298 1 555 . 1 1 43 43 GLN C C 13 178.48 0.05 . 1 . . . A 145 GLN C . 25298 1 556 . 1 1 43 43 GLN CA C 13 58.77 0.05 . 1 . . . A 145 GLN CA . 25298 1 557 . 1 1 43 43 GLN CB C 13 28.43 0.05 . 1 . . . A 145 GLN CB . 25298 1 558 . 1 1 43 43 GLN CG C 13 34.09 0.05 . 1 . . . A 145 GLN CG . 25298 1 559 . 1 1 43 43 GLN N N 15 119.02 0.05 . 1 . . . A 145 GLN N . 25298 1 560 . 1 1 44 44 ARG H H 1 7.87 0.02 . 1 . . . A 146 ARG H . 25298 1 561 . 1 1 44 44 ARG HA H 1 4.20 0.02 . 1 . . . A 146 ARG HA . 25298 1 562 . 1 1 44 44 ARG HB2 H 1 1.98 0.02 . 2 . . . A 146 ARG HB2 . 25298 1 563 . 1 1 44 44 ARG HB3 H 1 1.98 0.02 . 2 . . . A 146 ARG HB3 . 25298 1 564 . 1 1 44 44 ARG HG2 H 1 1.82 0.02 . 2 . . . A 146 ARG HG2 . 25298 1 565 . 1 1 44 44 ARG HG3 H 1 1.77 0.02 . 2 . . . A 146 ARG HG3 . 25298 1 566 . 1 1 44 44 ARG HD2 H 1 3.30 0.02 . 2 . . . A 146 ARG HD2 . 25298 1 567 . 1 1 44 44 ARG HD3 H 1 3.23 0.02 . 2 . . . A 146 ARG HD3 . 25298 1 568 . 1 1 44 44 ARG C C 13 177.03 0.05 . 1 . . . A 146 ARG C . 25298 1 569 . 1 1 44 44 ARG CA C 13 57.56 0.05 . 1 . . . A 146 ARG CA . 25298 1 570 . 1 1 44 44 ARG CB C 13 29.87 0.05 . 1 . . . A 146 ARG CB . 25298 1 571 . 1 1 44 44 ARG CG C 13 26.89 0.05 . 1 . . . A 146 ARG CG . 25298 1 572 . 1 1 44 44 ARG CD C 13 43.27 0.05 . 1 . . . A 146 ARG CD . 25298 1 573 . 1 1 44 44 ARG N N 15 118.88 0.05 . 1 . . . A 146 ARG N . 25298 1 574 . 1 1 45 45 ASN H H 1 7.56 0.02 . 1 . . . A 147 ASN H . 25298 1 575 . 1 1 45 45 ASN HA H 1 4.71 0.02 . 1 . . . A 147 ASN HA . 25298 1 576 . 1 1 45 45 ASN HB2 H 1 2.69 0.02 . 2 . . . A 147 ASN HB2 . 25298 1 577 . 1 1 45 45 ASN HB3 H 1 2.73 0.02 . 2 . . . A 147 ASN HB3 . 25298 1 578 . 1 1 45 45 ASN HD21 H 1 7.41 0.02 . 2 . . . A 147 ASN HD21 . 25298 1 579 . 1 1 45 45 ASN HD22 H 1 7.41 0.02 . 2 . . . A 147 ASN HD22 . 25298 1 580 . 1 1 45 45 ASN C C 13 174.37 0.05 . 1 . . . A 147 ASN C . 25298 1 581 . 1 1 45 45 ASN CA C 13 54.34 0.05 . 1 . . . A 147 ASN CA . 25298 1 582 . 1 1 45 45 ASN CB C 13 40.88 0.05 . 1 . . . A 147 ASN CB . 25298 1 583 . 1 1 45 45 ASN N N 15 115.04 0.05 . 1 . . . A 147 ASN N . 25298 1 584 . 1 1 46 46 GLN H H 1 7.54 0.02 . 1 . . . A 148 GLN H . 25298 1 585 . 1 1 46 46 GLN HA H 1 4.36 0.02 . 1 . . . A 148 GLN HA . 25298 1 586 . 1 1 46 46 GLN HB2 H 1 2.16 0.02 . 2 . . . A 148 GLN HB2 . 25298 1 587 . 1 1 46 46 GLN HB3 H 1 2.16 0.02 . 2 . . . A 148 GLN HB3 . 25298 1 588 . 1 1 46 46 GLN HG2 H 1 2.46 0.02 . 2 . . . A 148 GLN HG2 . 25298 1 589 . 1 1 46 46 GLN HG3 H 1 2.46 0.02 . 2 . . . A 148 GLN HG3 . 25298 1 590 . 1 1 46 46 GLN C C 13 174.80 0.05 . 1 . . . A 148 GLN C . 25298 1 591 . 1 1 46 46 GLN CA C 13 56.76 0.05 . 1 . . . A 148 GLN CA . 25298 1 592 . 1 1 46 46 GLN CB C 13 28.82 0.05 . 1 . . . A 148 GLN CB . 25298 1 593 . 1 1 46 46 GLN CG C 13 33.85 0.05 . 1 . . . A 148 GLN CG . 25298 1 594 . 1 1 46 46 GLN N N 15 121.86 0.05 . 1 . . . A 148 GLN N . 25298 1 595 . 1 1 47 47 ILE H H 1 7.86 0.02 . 1 . . . A 149 ILE H . 25298 1 596 . 1 1 47 47 ILE HA H 1 4.09 0.02 . 1 . . . A 149 ILE HA . 25298 1 597 . 1 1 47 47 ILE HB H 1 1.82 0.02 . 1 . . . A 149 ILE HB . 25298 1 598 . 1 1 47 47 ILE HG12 H 1 1.42 0.02 . 2 . . . A 149 ILE HG12 . 25298 1 599 . 1 1 47 47 ILE HG13 H 1 1.15 0.02 . 2 . . . A 149 ILE HG13 . 25298 1 600 . 1 1 47 47 ILE HG21 H 1 0.87 0.02 . 1 . . . A 149 ILE HG21 . 25298 1 601 . 1 1 47 47 ILE HG22 H 1 0.87 0.02 . 1 . . . A 149 ILE HG22 . 25298 1 602 . 1 1 47 47 ILE HG23 H 1 0.87 0.02 . 1 . . . A 149 ILE HG23 . 25298 1 603 . 1 1 47 47 ILE HD11 H 1 0.82 0.02 . 1 . . . A 149 ILE HD11 . 25298 1 604 . 1 1 47 47 ILE HD12 H 1 0.82 0.02 . 1 . . . A 149 ILE HD12 . 25298 1 605 . 1 1 47 47 ILE HD13 H 1 0.82 0.02 . 1 . . . A 149 ILE HD13 . 25298 1 606 . 1 1 47 47 ILE CA C 13 62.85 0.05 . 1 . . . A 149 ILE CA . 25298 1 607 . 1 1 47 47 ILE CB C 13 39.77 0.05 . 1 . . . A 149 ILE CB . 25298 1 608 . 1 1 47 47 ILE CG1 C 13 27.57 0.05 . 1 . . . A 149 ILE CG1 . 25298 1 609 . 1 1 47 47 ILE CG2 C 13 18.37 0.05 . 1 . . . A 149 ILE CG2 . 25298 1 610 . 1 1 47 47 ILE CD1 C 13 14.07 0.05 . 1 . . . A 149 ILE CD1 . 25298 1 611 . 1 1 47 47 ILE N N 15 128.35 0.05 . 1 . . . A 149 ILE N . 25298 1 stop_ save_