data_17538 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17538 _Entry.Title ; Structure of the second WW domain from human YAP in complex with a human Smad1 derived peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-22 _Entry.Accession_date 2011-03-22 _Entry.Last_release_date 2011-06-23 _Entry.Original_release_date 2011-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure of the second WW domain from human YAP (res 230 -263) in complex with a human Smad1 (res 221-233) derived peptide' _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.Entry_ID 1 Maria Macias . J . 17538 2 Eric Aragon . . . 17538 3 Nina Goerner . . . 17538 4 Alexia-Ileana Zaromytidou . . . 17538 5 Qiaoran Xi . . . 17538 6 Albert Escobedo . . . 17538 7 Joan Massague . . . 17538 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 . 'not applicable' 'not applicable' . 17538 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CDK . 17538 Nedd4L . 17538 'signal transduction' . 17538 SMAD . 17538 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17538 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 17538 '15N chemical shifts' 30 17538 '1H chemical shifts' 227 17538 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-06-23 2011-03-22 original author . 17538 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17539 'first WW domain of human YAP in complex with a human Smad1 doubly-phosphorilated derived peptide' 17538 BMRB 17540 'first domain of human Yap in complex with a human Smad1 derived peptide' 17538 PDB 2LAW 'BMRB Entry Tracking System' 17538 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17538 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21685363 _Citation.Full_citation . _Citation.Title 'A Smad action turnover switch operated by WW domain readers of a phosphoserine code.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Genes Dev.' _Citation.Journal_name_full 'Genes & development' _Citation.Journal_volume 25 _Citation.Journal_issue 12 _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 1275 _Citation.Page_last 1288 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 Eric Aragon . . . 17538 1 2 Nina Goerner . . . 17538 1 3 Alexia-Ileana Zaromytidou . . . 17538 1 4 Qiaoran Xi . . . 17538 1 5 Albert Escobedo . . . 17538 1 6 Joan Massague . . . 17538 1 7 Maria Macias . J. . 17538 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17538 _Assembly.ID 1 _Assembly.Name 'second WW domain from human YAP in complex with a human Smad1 derived peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'second WW domain from human YAP' 1 $NEDD4LWW3 A . yes native no no . . . 17538 1 2 'human Smad1 derived peptide' 2 $SMAD3 B . no native no no . . . 17538 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NEDD4LWW3 _Entity.Sf_category entity _Entity.Sf_framecode NEDD4LWW3 _Entity.Entry_ID 17538 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'second WW domain from human YAP' _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 ; GAMEGPLPDGWEQAMTQDGE IYYINHKNKTTSWLDPRL ; _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 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3979.426 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no BMRB 18498 . YAPWW2 . . . . . 89.47 36 100.00 100.00 4.94e-16 . . . . 17538 1 2 no PDB 2LAW . "Structure Of The Second Ww Domain From Human Yap In Complex With A Human Smad1 Derived Peptide" . . . . . 100.00 38 100.00 100.00 3.27e-19 . . . . 17538 1 3 no PDB 2LTV . "Yap Ww2 In Complex With A Smad7 Derived Peptide" . . . . . 89.47 36 100.00 100.00 4.94e-16 . . . . 17538 1 4 no GB ETE73276 . "Yorkie-like protein [Ophiophagus hannah]" . . . . . 89.47 325 97.06 100.00 2.95e-15 . . . . 17538 1 5 no REF XP_004709068 . "PREDICTED: transcriptional coactivator YAP1 [Echinops telfairi]" . . . . . 89.47 326 100.00 100.00 7.14e-16 . . . . 17538 1 6 no REF XP_005329160 . "PREDICTED: transcriptional coactivator YAP1 isoform X4 [Ictidomys tridecemlineatus]" . . . . . 89.47 326 100.00 100.00 7.67e-16 . . . . 17538 1 7 no REF XP_013215694 . "PREDICTED: transcriptional coactivator YAP1 isoform X1 [Ictidomys tridecemlineatus]" . . . . . 89.47 332 100.00 100.00 8.36e-16 . . . . 17538 1 8 no REF XP_013215695 . "PREDICTED: transcriptional coactivator YAP1 isoform X2 [Ictidomys tridecemlineatus]" . . . . . 89.47 330 100.00 100.00 8.01e-16 . . . . 17538 1 9 no REF XP_013215696 . "PREDICTED: transcriptional coactivator YAP1 isoform X3 [Ictidomys tridecemlineatus]" . . . . . 89.47 328 100.00 100.00 8.17e-16 . . . . 17538 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 1 226 GLY . 17538 1 2 227 ALA . 17538 1 3 228 MET . 17538 1 4 229 GLU . 17538 1 5 230 GLY . 17538 1 6 231 PRO . 17538 1 7 232 LEU . 17538 1 8 233 PRO . 17538 1 9 234 ASP . 17538 1 10 235 GLY . 17538 1 11 236 TRP . 17538 1 12 237 GLU . 17538 1 13 238 GLN . 17538 1 14 239 ALA . 17538 1 15 240 MET . 17538 1 16 241 THR . 17538 1 17 242 GLN . 17538 1 18 243 ASP . 17538 1 19 244 GLY . 17538 1 20 245 GLU . 17538 1 21 246 ILE . 17538 1 22 247 TYR . 17538 1 23 248 TYR . 17538 1 24 249 ILE . 17538 1 25 250 ASN . 17538 1 26 251 HIS . 17538 1 27 252 LYS . 17538 1 28 253 ASN . 17538 1 29 254 LYS . 17538 1 30 255 THR . 17538 1 31 256 THR . 17538 1 32 257 SER . 17538 1 33 258 TRP . 17538 1 34 259 LEU . 17538 1 35 260 ASP . 17538 1 36 261 PRO . 17538 1 37 262 ARG . 17538 1 38 263 LEU . 17538 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17538 1 . ALA 2 2 17538 1 . MET 3 3 17538 1 . GLU 4 4 17538 1 . GLY 5 5 17538 1 . PRO 6 6 17538 1 . LEU 7 7 17538 1 . PRO 8 8 17538 1 . ASP 9 9 17538 1 . GLY 10 10 17538 1 . TRP 11 11 17538 1 . GLU 12 12 17538 1 . GLN 13 13 17538 1 . ALA 14 14 17538 1 . MET 15 15 17538 1 . THR 16 16 17538 1 . GLN 17 17 17538 1 . ASP 18 18 17538 1 . GLY 19 19 17538 1 . GLU 20 20 17538 1 . ILE 21 21 17538 1 . TYR 22 22 17538 1 . TYR 23 23 17538 1 . ILE 24 24 17538 1 . ASN 25 25 17538 1 . HIS 26 26 17538 1 . LYS 27 27 17538 1 . ASN 28 28 17538 1 . LYS 29 29 17538 1 . THR 30 30 17538 1 . THR 31 31 17538 1 . SER 32 32 17538 1 . TRP 33 33 17538 1 . LEU 34 34 17538 1 . ASP 35 35 17538 1 . PRO 36 36 17538 1 . ARG 37 37 17538 1 . LEU 38 38 17538 1 stop_ save_ save_SMAD3 _Entity.Sf_category entity _Entity.Sf_framecode SMAD3 _Entity.Entry_ID 17538 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'human Smad1 derived peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TPPPAYLPPEDP _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1293.435 _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 . THR . 17538 2 2 . PRO . 17538 2 3 . PRO . 17538 2 4 . PRO . 17538 2 5 . ALA . 17538 2 6 . TYR . 17538 2 7 . LEU . 17538 2 8 . PRO . 17538 2 9 . PRO . 17538 2 10 . GLU . 17538 2 11 . ASP . 17538 2 12 . PRO . 17538 2 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 . THR 1 1 17538 2 . PRO 2 2 17538 2 . PRO 3 3 17538 2 . PRO 4 4 17538 2 . ALA 5 5 17538 2 . TYR 6 6 17538 2 . LEU 7 7 17538 2 . PRO 8 8 17538 2 . PRO 9 9 17538 2 . GLU 10 10 17538 2 . ASP 11 11 17538 2 . PRO 12 12 17538 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17538 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NEDD4LWW3 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17538 1 2 2 $SMAD3 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17538 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 17538 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NEDD4LWW3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . petM11 . . . . . . 17538 1 2 2 $SMAD3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17538 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Sample.Sf_category sample _Sample.Sf_framecode H _Sample.Entry_ID 17538 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Unlabeled sample' _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 NEDD4LWW3 'natural abundance' . . 1 $NEDD4LWW3 . . 1 . . mM . . . . 17538 1 2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17538 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17538 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17538 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17538 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17538 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17538 1 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 17538 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N labeled sample' _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 NEDD4LWW3 '[U-100% 15N]' . . 1 $NEDD4LWW3 . . 1 . . mM . . . . 17538 2 2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17538 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17538 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17538 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17538 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17538 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17538 2 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 17538 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N,13C labeled sample' _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 NEDD4LWW3 '[U-100% 13C; U-100% 15N]' . . 1 $NEDD4LWW3 . . 1 . . mM . . . . 17538 3 2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17538 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17538 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17538 3 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17538 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17538 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17538 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 17538 _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' 0.420 . M 17538 1 pH 7 . pH 17538 1 pressure 1 . atm 17538 1 temperature 285 . K 17538 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17538 _Software.ID 1 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17538 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17538 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17538 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17538 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17538 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17538 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17538 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17538 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17538 _Software.ID 4 _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' . . 17538 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17538 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 17538 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17538 _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 DRX . 600 . . . 17538 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 17538 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17538 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17538 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17538 1 4 '3D HNCACB' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17538 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17538 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 17538 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17538 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17538 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17538 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 17538 _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-1H NOESY' . . . 17538 1 2 '2D 1H-1H TOCSY' . . . 17538 1 5 '2D 1H-15N HSQC' . . . 17538 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 5 5 GLY HA3 H 1 3.926 0.000 . 2 . . . A 230 GLY HA3 . 17538 1 2 . 1 1 5 5 GLY H H 1 8.005 0.002 . 1 . . . A 230 GLY HN . 17538 1 3 . 1 1 5 5 GLY CA C 13 41.884 0.160 . 1 . . . A 230 GLY CA . 17538 1 4 . 1 1 5 5 GLY N N 15 110.167 0.017 . 1 . . . A 230 GLY N . 17538 1 5 . 1 1 6 6 PRO HA H 1 4.260 0.000 . 1 . . . A 231 PRO HA . 17538 1 6 . 1 1 6 6 PRO HB2 H 1 1.822 0.000 . 2 . . . A 231 PRO HB2 . 17538 1 7 . 1 1 6 6 PRO HG2 H 1 2.079 0.000 . 2 . . . A 231 PRO HG2 . 17538 1 8 . 1 1 6 6 PRO HD2 H 1 3.370 0.002 . 2 . . . A 231 PRO HD2 . 17538 1 9 . 1 1 6 6 PRO HD3 H 1 2.746 0.000 . 2 . . . A 231 PRO HD3 . 17538 1 10 . 1 1 6 6 PRO CA C 13 60.170 0.000 . 1 . . . A 231 PRO CA . 17538 1 11 . 1 1 6 6 PRO CB C 13 29.650 0.000 . 1 . . . A 231 PRO CB . 17538 1 12 . 1 1 7 7 LEU HA H 1 3.962 0.004 . 1 . . . A 232 LEU HA . 17538 1 13 . 1 1 7 7 LEU HB2 H 1 1.585 0.000 . 2 . . . A 232 LEU HB2 . 17538 1 14 . 1 1 7 7 LEU HG H 1 1.165 0.000 . 1 . . . A 232 LEU HG . 17538 1 15 . 1 1 7 7 LEU HD11 H 1 0.860 0.000 . 1 . . . A 232 LEU HD12 . 17538 1 16 . 1 1 7 7 LEU HD12 H 1 0.860 0.000 . 1 . . . A 232 LEU HD12 . 17538 1 17 . 1 1 7 7 LEU HD13 H 1 0.860 0.000 . 1 . . . A 232 LEU HD12 . 17538 1 18 . 1 1 7 7 LEU HD21 H 1 0.561 0.000 . 1 . . . A 232 LEU HD22 . 17538 1 19 . 1 1 7 7 LEU HD22 H 1 0.561 0.000 . 1 . . . A 232 LEU HD22 . 17538 1 20 . 1 1 7 7 LEU HD23 H 1 0.561 0.000 . 1 . . . A 232 LEU HD22 . 17538 1 21 . 1 1 7 7 LEU H H 1 8.585 0.000 . 1 . . . A 232 LEU HN . 17538 1 22 . 1 1 7 7 LEU CA C 13 51.060 0.004 . 1 . . . A 232 LEU CA . 17538 1 23 . 1 1 7 7 LEU CB C 13 38.370 0.000 . 1 . . . A 232 LEU CB . 17538 1 24 . 1 1 7 7 LEU N N 15 122.542 0.000 . 1 . . . A 232 LEU N . 17538 1 25 . 1 1 8 8 PRO HA H 1 4.288 0.000 . 1 . . . A 233 PRO HA . 17538 1 26 . 1 1 8 8 PRO HB2 H 1 2.231 0.000 . 1 . . . A 233 PRO HB2 . 17538 1 27 . 1 1 8 8 PRO HB3 H 1 1.796 0.000 . 2 . . . A 233 PRO HB3 . 17538 1 28 . 1 1 8 8 PRO HG2 H 1 1.580 0.000 . 2 . . . A 233 PRO HG2 . 17538 1 29 . 1 1 8 8 PRO HG3 H 1 1.381 0.000 . 2 . . . A 233 PRO HG3 . 17538 1 30 . 1 1 8 8 PRO HD2 H 1 3.192 0.000 . 2 . . . A 233 PRO HD2 . 17538 1 31 . 1 1 8 8 PRO HD3 H 1 2.756 0.000 . 2 . . . A 233 PRO HD3 . 17538 1 32 . 1 1 8 8 PRO CA C 13 59.649 0.000 . 1 . . . A 233 PRO CA . 17538 1 33 . 1 1 8 8 PRO CB C 13 28.869 0.000 . 1 . . . A 233 PRO CB . 17538 1 34 . 1 1 9 9 ASP HA H 1 4.198 0.001 . 1 . . . A 234 ASP HA . 17538 1 35 . 1 1 9 9 ASP HB2 H 1 2.509 0.000 . 1 . . . A 234 ASP HB2 . 17538 1 36 . 1 1 9 9 ASP HB3 H 1 2.391 0.000 . 1 . . . A 234 ASP HB3 . 17538 1 37 . 1 1 9 9 ASP H H 1 8.296 0.000 . 1 . . . A 234 ASP HN . 17538 1 38 . 1 1 9 9 ASP CA C 13 53.826 0.000 . 1 . . . A 234 ASP CA . 17538 1 39 . 1 1 9 9 ASP CB C 13 38.794 0.000 . 1 . . . A 234 ASP CB . 17538 1 40 . 1 1 9 9 ASP N N 15 119.934 0.000 . 1 . . . A 234 ASP N . 17538 1 41 . 1 1 10 10 GLY HA2 H 1 3.502 0.000 . 2 . . . A 235 GLY HA2 . 17538 1 42 . 1 1 10 10 GLY HA3 H 1 3.957 0.003 . 2 . . . A 235 GLY HA3 . 17538 1 43 . 1 1 10 10 GLY H H 1 8.645 0.006 . 1 . . . A 235 GLY HN . 17538 1 44 . 1 1 10 10 GLY CA C 13 42.827 0.000 . 1 . . . A 235 GLY CA . 17538 1 45 . 1 1 10 10 GLY N N 15 112.914 0.000 . 1 . . . A 235 GLY N . 17538 1 46 . 1 1 11 11 TRP HA H 1 5.602 0.003 . 1 . . . A 236 TRP HA . 17538 1 47 . 1 1 11 11 TRP HB2 H 1 3.087 0.000 . 2 . . . A 236 TRP HB2 . 17538 1 48 . 1 1 11 11 TRP HB3 H 1 2.784 0.005 . 2 . . . A 236 TRP HB3 . 17538 1 49 . 1 1 11 11 TRP HD1 H 1 6.820 0.001 . 1 . . . A 236 TRP HD1 . 17538 1 50 . 1 1 11 11 TRP HE1 H 1 10.256 0.000 . 1 . . . A 236 TRP HE1 . 17538 1 51 . 1 1 11 11 TRP HE3 H 1 7.187 0.001 . 1 . . . A 236 TRP HE3 . 17538 1 52 . 1 1 11 11 TRP HZ2 H 1 7.285 0.000 . 1 . . . A 236 TRP HZ2 . 17538 1 53 . 1 1 11 11 TRP HZ3 H 1 6.594 0.000 . 1 . . . A 236 TRP HZ3 . 17538 1 54 . 1 1 11 11 TRP HH2 H 1 6.920 0.000 . 1 . . . A 236 TRP HH2 . 17538 1 55 . 1 1 11 11 TRP H H 1 7.717 0.000 . 1 . . . A 236 TRP HN . 17538 1 56 . 1 1 11 11 TRP CA C 13 53.630 0.051 . 1 . . . A 236 TRP CA . 17538 1 57 . 1 1 11 11 TRP CB C 13 29.455 0.142 . 1 . . . A 236 TRP CB . 17538 1 58 . 1 1 11 11 TRP N N 15 117.959 0.000 . 1 . . . A 236 TRP N . 17538 1 59 . 1 1 12 12 GLU HA H 1 4.557 0.000 . 1 . . . A 237 GLU HA . 17538 1 60 . 1 1 12 12 GLU HB2 H 1 1.708 0.000 . 2 . . . A 237 GLU HB2 . 17538 1 61 . 1 1 12 12 GLU HB3 H 1 0.858 0.000 . 2 . . . A 237 GLU HB3 . 17538 1 62 . 1 1 12 12 GLU HG2 H 1 2.068 0.000 . 2 . . . A 237 GLU HG2 . 17538 1 63 . 1 1 12 12 GLU HG3 H 1 1.830 0.000 . 2 . . . A 237 GLU HG3 . 17538 1 64 . 1 1 12 12 GLU H H 1 9.347 0.000 . 1 . . . A 237 GLU HN . 17538 1 65 . 1 1 12 12 GLU CA C 13 52.556 0.000 . 1 . . . A 237 GLU CA . 17538 1 66 . 1 1 12 12 GLU CB C 13 32.156 0.000 . 1 . . . A 237 GLU CB . 17538 1 67 . 1 1 12 12 GLU N N 15 121.108 0.000 . 1 . . . A 237 GLU N . 17538 1 68 . 1 1 13 13 GLN HA H 1 4.320 0.006 . 1 . . . A 238 GLN HA . 17538 1 69 . 1 1 13 13 GLN HB2 H 1 1.792 0.000 . 2 . . . A 238 GLN HB2 . 17538 1 70 . 1 1 13 13 GLN HB3 H 1 1.724 0.000 . 2 . . . A 238 GLN HB3 . 17538 1 71 . 1 1 13 13 GLN HG2 H 1 1.943 0.000 . 2 . . . A 238 GLN HG2 . 17538 1 72 . 1 1 13 13 GLN HG3 H 1 1.908 0.000 . 2 . . . A 238 GLN HG3 . 17538 1 73 . 1 1 13 13 GLN HE21 H 1 7.130 0.000 . 1 . . . A 238 GLN HE21 . 17538 1 74 . 1 1 13 13 GLN HE22 H 1 6.887 0.000 . 1 . . . A 238 GLN HE22 . 17538 1 75 . 1 1 13 13 GLN H H 1 8.818 0.000 . 1 . . . A 238 GLN HN . 17538 1 76 . 1 1 13 13 GLN CA C 13 53.077 0.000 . 1 . . . A 238 GLN CA . 17538 1 77 . 1 1 13 13 GLN CB C 13 28.414 0.003 . 1 . . . A 238 GLN CB . 17538 1 78 . 1 1 13 13 GLN N N 15 125.179 0.000 . 1 . . . A 238 GLN N . 17538 1 79 . 1 1 14 14 ALA HA H 1 4.191 0.002 . 1 . . . A 239 ALA HA . 17538 1 80 . 1 1 14 14 ALA HB1 H 1 0.276 0.000 . 1 . . . A 239 ALA HB2 . 17538 1 81 . 1 1 14 14 ALA HB2 H 1 0.276 0.000 . 1 . . . A 239 ALA HB2 . 17538 1 82 . 1 1 14 14 ALA HB3 H 1 0.276 0.000 . 1 . . . A 239 ALA HB2 . 17538 1 83 . 1 1 14 14 ALA H H 1 8.546 0.000 . 1 . . . A 239 ALA HN . 17538 1 84 . 1 1 14 14 ALA CA C 13 48.196 0.001 . 1 . . . A 239 ALA CA . 17538 1 85 . 1 1 14 14 ALA CB C 13 19.629 0.000 . 1 . . . A 239 ALA CB . 17538 1 86 . 1 1 14 14 ALA N N 15 131.427 0.000 . 1 . . . A 239 ALA N . 17538 1 87 . 1 1 15 15 MET HA H 1 5.348 0.000 . 1 . . . A 240 MET HA . 17538 1 88 . 1 1 15 15 MET HB2 H 1 1.706 0.000 . 1 . . . A 240 MET HB2 . 17538 1 89 . 1 1 15 15 MET HB3 H 1 1.587 0.000 . 1 . . . A 240 MET HB3 . 17538 1 90 . 1 1 15 15 MET HG2 H 1 2.415 0.000 . 2 . . . A 240 MET HG2 . 17538 1 91 . 1 1 15 15 MET HG3 H 1 2.076 0.000 . 2 . . . A 240 MET HG3 . 17538 1 92 . 1 1 15 15 MET HE1 H 1 2.403 0.000 . 1 . . . A 240 MET HE2 . 17538 1 93 . 1 1 15 15 MET HE2 H 1 2.403 0.000 . 1 . . . A 240 MET HE2 . 17538 1 94 . 1 1 15 15 MET HE3 H 1 2.403 0.000 . 1 . . . A 240 MET HE2 . 17538 1 95 . 1 1 15 15 MET H H 1 7.887 0.058 . 1 . . . A 240 MET HN . 17538 1 96 . 1 1 15 15 MET CA C 13 51.450 0.000 . 1 . . . A 240 MET CA . 17538 1 97 . 1 1 15 15 MET CB C 13 34.270 0.000 . 1 . . . A 240 MET CB . 17538 1 98 . 1 1 15 15 MET N N 15 116.730 0.000 . 1 . . . A 240 MET N . 17538 1 99 . 1 1 16 16 THR HA H 1 4.488 0.001 . 1 . . . A 241 THR HA . 17538 1 100 . 1 1 16 16 THR HB H 1 4.694 0.000 . 1 . . . A 241 THR HB . 17538 1 101 . 1 1 16 16 THR HG1 H 1 6.775 0.000 . 1 . . . A 241 THR HG1 . 17538 1 102 . 1 1 16 16 THR HG21 H 1 1.291 0.000 . 1 . . . A 241 THR HG22 . 17538 1 103 . 1 1 16 16 THR HG22 H 1 1.291 0.000 . 1 . . . A 241 THR HG22 . 17538 1 104 . 1 1 16 16 THR HG23 H 1 1.291 0.000 . 1 . . . A 241 THR HG22 . 17538 1 105 . 1 1 16 16 THR H H 1 9.457 0.000 . 1 . . . A 241 THR HN . 17538 1 106 . 1 1 16 16 THR CA C 13 58.608 0.004 . 1 . . . A 241 THR CA . 17538 1 107 . 1 1 16 16 THR CB C 13 69.346 0.000 . 1 . . . A 241 THR CB . 17538 1 108 . 1 1 16 16 THR N N 15 116.448 0.000 . 1 . . . A 241 THR N . 17538 1 109 . 1 1 17 17 GLN HA H 1 3.964 0.000 . 1 . . . A 242 GLN HA . 17538 1 110 . 1 1 17 17 GLN HB2 H 1 2.044 0.000 . 2 . . . A 242 GLN HB2 . 17538 1 111 . 1 1 17 17 GLN HB3 H 1 1.950 0.000 . 2 . . . A 242 GLN HB3 . 17538 1 112 . 1 1 17 17 GLN HG2 H 1 2.380 0.001 . 2 . . . A 242 GLN HG2 . 17538 1 113 . 1 1 17 17 GLN HG3 H 1 2.234 0.000 . 2 . . . A 242 GLN HG3 . 17538 1 114 . 1 1 17 17 GLN HE21 H 1 7.506 0.000 . 1 . . . A 242 GLN HE21 . 17538 1 115 . 1 1 17 17 GLN HE22 H 1 6.732 0.000 . 1 . . . A 242 GLN HE22 . 17538 1 116 . 1 1 17 17 GLN H H 1 9.451 0.000 . 1 . . . A 242 GLN HN . 17538 1 117 . 1 1 17 17 GLN CA C 13 55.940 0.000 . 1 . . . A 242 GLN CA . 17538 1 118 . 1 1 17 17 GLN CB C 13 25.550 0.000 . 1 . . . A 242 GLN CB . 17538 1 119 . 1 1 18 18 ASP HA H 1 4.610 0.000 . 1 . . . A 243 ASP HA . 17538 1 120 . 1 1 18 18 ASP HB2 H 1 2.651 0.000 . 2 . . . A 243 ASP HB2 . 17538 1 121 . 1 1 18 18 ASP HB3 H 1 2.329 0.000 . 2 . . . A 243 ASP HB3 . 17538 1 122 . 1 1 18 18 ASP H H 1 7.491 0.000 . 1 . . . A 243 ASP HN . 17538 1 123 . 1 1 18 18 ASP CA C 13 51.385 0.000 . 1 . . . A 243 ASP CA . 17538 1 124 . 1 1 18 18 ASP CB C 13 38.467 0.000 . 1 . . . A 243 ASP CB . 17538 1 125 . 1 1 18 18 ASP N N 15 115.321 0.000 . 1 . . . A 243 ASP N . 17538 1 126 . 1 1 19 19 GLY HA2 H 1 3.593 0.000 . 1 . . . A 244 GLY HA2 . 17538 1 127 . 1 1 19 19 GLY HA3 H 1 3.965 0.000 . 1 . . . A 244 GLY HA3 . 17538 1 128 . 1 1 19 19 GLY H H 1 7.822 0.000 . 1 . . . A 244 GLY HN . 17538 1 129 . 1 1 19 19 GLY CA C 13 43.446 0.000 . 1 . . . A 244 GLY CA . 17538 1 130 . 1 1 19 19 GLY N N 15 108.485 0.002 . 1 . . . A 244 GLY N . 17538 1 131 . 1 1 20 20 GLU HA H 1 4.299 0.000 . 1 . . . A 245 GLU HA . 17538 1 132 . 1 1 20 20 GLU HB2 H 1 2.031 0.000 . 2 . . . A 245 GLU HB2 . 17538 1 133 . 1 1 20 20 GLU HB3 H 1 1.731 0.000 . 1 . . . A 245 GLU HB3 . 17538 1 134 . 1 1 20 20 GLU HG2 H 1 2.397 0.001 . 1 . . . A 245 GLU HG2 . 17538 1 135 . 1 1 20 20 GLU H H 1 7.542 0.000 . 1 . . . A 245 GLU HN . 17538 1 136 . 1 1 20 20 GLU CA C 13 52.979 0.000 . 1 . . . A 245 GLU CA . 17538 1 137 . 1 1 20 20 GLU CB C 13 27.763 0.000 . 1 . . . A 245 GLU CB . 17538 1 138 . 1 1 20 20 GLU N N 15 119.367 0.000 . 1 . . . A 245 GLU N . 17538 1 139 . 1 1 21 21 ILE HA H 1 4.436 0.000 . 1 . . . A 246 ILE HA . 17538 1 140 . 1 1 21 21 ILE HB H 1 1.564 0.000 . 1 . . . A 246 ILE HB . 17538 1 141 . 1 1 21 21 ILE HG12 H 1 0.874 0.000 . 2 . . . A 246 ILE HG12 . 17538 1 142 . 1 1 21 21 ILE HG13 H 1 0.915 0.000 . 2 . . . A 246 ILE HG13 . 17538 1 143 . 1 1 21 21 ILE HG21 H 1 0.472 0.000 . 1 . . . A 246 ILE HG22 . 17538 1 144 . 1 1 21 21 ILE HG22 H 1 0.472 0.000 . 1 . . . A 246 ILE HG22 . 17538 1 145 . 1 1 21 21 ILE HG23 H 1 0.472 0.000 . 1 . . . A 246 ILE HG22 . 17538 1 146 . 1 1 21 21 ILE HD11 H 1 0.630 0.000 . 1 . . . A 246 ILE HD12 . 17538 1 147 . 1 1 21 21 ILE HD12 H 1 0.630 0.000 . 1 . . . A 246 ILE HD12 . 17538 1 148 . 1 1 21 21 ILE HD13 H 1 0.630 0.000 . 1 . . . A 246 ILE HD12 . 17538 1 149 . 1 1 21 21 ILE H H 1 8.546 0.000 . 1 . . . A 246 ILE HN . 17538 1 150 . 1 1 21 21 ILE CA C 13 58.934 0.007 . 1 . . . A 246 ILE CA . 17538 1 151 . 1 1 21 21 ILE CB C 13 35.994 0.000 . 1 . . . A 246 ILE CB . 17538 1 152 . 1 1 21 21 ILE N N 15 126.460 0.000 . 1 . . . A 246 ILE N . 17538 1 153 . 1 1 22 22 TYR HA H 1 4.321 0.000 . 1 . . . A 247 TYR HA . 17538 1 154 . 1 1 22 22 TYR HD2 H 1 6.069 0.000 . 1 . . . A 247 TYR HD2 . 17538 1 155 . 1 1 22 22 TYR HE2 H 1 6.514 0.000 . 1 . . . A 247 TYR HE2 . 17538 1 156 . 1 1 22 22 TYR H H 1 8.340 0.003 . 1 . . . A 247 TYR HN . 17538 1 157 . 1 1 22 22 TYR CA C 13 53.467 0.000 . 1 . . . A 247 TYR CA . 17538 1 158 . 1 1 22 22 TYR CB C 13 37.231 0.039 . 1 . . . A 247 TYR CB . 17538 1 159 . 1 1 22 22 TYR N N 15 123.977 0.000 . 1 . . . A 247 TYR N . 17538 1 160 . 1 1 23 23 TYR HA H 1 5.008 0.007 . 1 . . . A 248 TYR HA . 17538 1 161 . 1 1 23 23 TYR HB2 H 1 2.923 0.000 . 2 . . . A 248 TYR HB2 . 17538 1 162 . 1 1 23 23 TYR HB3 H 1 2.627 0.000 . 2 . . . A 248 TYR HB3 . 17538 1 163 . 1 1 23 23 TYR HD2 H 1 6.572 0.000 . 1 . . . A 248 TYR HD2 . 17538 1 164 . 1 1 23 23 TYR HE2 H 1 6.474 0.000 . 1 . . . A 248 TYR HE2 . 17538 1 165 . 1 1 23 23 TYR H H 1 8.737 0.000 . 1 . . . A 248 TYR HN . 17538 1 166 . 1 1 23 23 TYR CA C 13 54.736 0.000 . 1 . . . A 248 TYR CA . 17538 1 167 . 1 1 23 23 TYR CB C 13 39.607 0.000 . 1 . . . A 248 TYR CB . 17538 1 168 . 1 1 23 23 TYR N N 15 115.680 0.002 . 1 . . . A 248 TYR N . 17538 1 169 . 1 1 24 24 ILE HA H 1 4.209 0.002 . 1 . . . A 249 ILE HA . 17538 1 170 . 1 1 24 24 ILE HB H 1 1.837 0.000 . 1 . . . A 249 ILE HB . 17538 1 171 . 1 1 24 24 ILE HG12 H 1 1.181 0.000 . 2 . . . A 249 ILE HG12 . 17538 1 172 . 1 1 24 24 ILE HG13 H 1 1.008 0.000 . 2 . . . A 249 ILE HG13 . 17538 1 173 . 1 1 24 24 ILE HG21 H 1 0.391 0.000 . 1 . . . A 249 ILE HG22 . 17538 1 174 . 1 1 24 24 ILE HG22 H 1 0.391 0.000 . 1 . . . A 249 ILE HG22 . 17538 1 175 . 1 1 24 24 ILE HG23 H 1 0.391 0.000 . 1 . . . A 249 ILE HG22 . 17538 1 176 . 1 1 24 24 ILE HD11 H 1 0.166 0.000 . 1 . . . A 249 ILE HD12 . 17538 1 177 . 1 1 24 24 ILE HD12 H 1 0.166 0.000 . 1 . . . A 249 ILE HD12 . 17538 1 178 . 1 1 24 24 ILE HD13 H 1 0.166 0.000 . 1 . . . A 249 ILE HD12 . 17538 1 179 . 1 1 24 24 ILE H H 1 9.236 0.000 . 1 . . . A 249 ILE HN . 17538 1 180 . 1 1 24 24 ILE CA C 13 58.023 0.000 . 1 . . . A 249 ILE CA . 17538 1 181 . 1 1 24 24 ILE CB C 13 40.322 0.001 . 1 . . . A 249 ILE CB . 17538 1 182 . 1 1 24 24 ILE N N 15 122.209 0.000 . 1 . . . A 249 ILE N . 17538 1 183 . 1 1 25 25 ASN HA H 1 3.945 0.000 . 1 . . . A 250 ASN HA . 17538 1 184 . 1 1 25 25 ASN HB2 H 1 2.166 0.000 . 2 . . . A 250 ASN HB2 . 17538 1 185 . 1 1 25 25 ASN HB3 H 1 -0.458 0.000 . 2 . . . A 250 ASN HB3 . 17538 1 186 . 1 1 25 25 ASN HD21 H 1 6.418 0.000 . 2 . . . A 250 ASN HD21 . 17538 1 187 . 1 1 25 25 ASN HD22 H 1 5.017 0.000 . 2 . . . A 250 ASN HD22 . 17538 1 188 . 1 1 25 25 ASN H H 1 8.279 0.000 . 1 . . . A 250 ASN HN . 17538 1 189 . 1 1 25 25 ASN CA C 13 47.871 0.000 . 1 . . . A 250 ASN CA . 17538 1 190 . 1 1 25 25 ASN CB C 13 33.815 0.000 . 1 . . . A 250 ASN CB . 17538 1 191 . 1 1 25 25 ASN N N 15 124.734 0.000 . 1 . . . A 250 ASN N . 17538 1 192 . 1 1 26 26 HIS HA H 1 4.051 0.041 . 1 . . . A 251 HIS HA . 17538 1 193 . 1 1 26 26 HIS HB2 H 1 2.851 0.001 . 1 . . . A 251 HIS HB2 . 17538 1 194 . 1 1 26 26 HIS HD1 H 1 6.695 0.005 . 1 . . . A 251 HIS HD1 . 17538 1 195 . 1 1 26 26 HIS HE1 H 1 7.545 0.000 . 1 . . . A 251 HIS HE1 . 17538 1 196 . 1 1 26 26 HIS H H 1 8.478 0.000 . 1 . . . A 251 HIS HN . 17538 1 197 . 1 1 26 26 HIS CA C 13 56.493 0.001 . 1 . . . A 251 HIS CA . 17538 1 198 . 1 1 26 26 HIS CB C 13 28.317 0.038 . 1 . . . A 251 HIS CB . 17538 1 199 . 1 1 26 26 HIS N N 15 121.953 0.000 . 1 . . . A 251 HIS N . 17538 1 200 . 1 1 27 27 LYS HA H 1 3.841 0.019 . 1 . . . A 252 LYS HA . 17538 1 201 . 1 1 27 27 LYS HB2 H 1 1.624 0.000 . 2 . . . A 252 LYS HB2 . 17538 1 202 . 1 1 27 27 LYS HB3 H 1 1.480 0.002 . 2 . . . A 252 LYS HB3 . 17538 1 203 . 1 1 27 27 LYS HG2 H 1 1.213 0.000 . 2 . . . A 252 LYS HG2 . 17538 1 204 . 1 1 27 27 LYS HG3 H 1 1.117 0.056 . 2 . . . A 252 LYS HG3 . 17538 1 205 . 1 1 27 27 LYS HD2 H 1 2.402 0.000 . 2 . . . A 252 LYS HD2 . 17538 1 206 . 1 1 27 27 LYS HD3 H 1 2.163 0.000 . 2 . . . A 252 LYS HD3 . 17538 1 207 . 1 1 27 27 LYS H H 1 7.924 0.000 . 1 . . . A 252 LYS HN . 17538 1 208 . 1 1 27 27 LYS CA C 13 56.786 0.000 . 1 . . . A 252 LYS CA . 17538 1 209 . 1 1 27 27 LYS CB C 13 28.642 0.001 . 1 . . . A 252 LYS CB . 17538 1 210 . 1 1 27 27 LYS N N 15 118.804 0.000 . 1 . . . A 252 LYS N . 17538 1 211 . 1 1 28 28 ASN HA H 1 4.400 0.002 . 1 . . . A 253 ASN HA . 17538 1 212 . 1 1 28 28 ASN HB2 H 1 2.381 0.000 . 2 . . . A 253 ASN HB2 . 17538 1 213 . 1 1 28 28 ASN HB3 H 1 2.197 0.000 . 2 . . . A 253 ASN HB3 . 17538 1 214 . 1 1 28 28 ASN HD21 H 1 6.789 0.000 . 2 . . . A 253 ASN HD21 . 17538 1 215 . 1 1 28 28 ASN H H 1 6.562 0.003 . 1 . . . A 253 ASN HN . 17538 1 216 . 1 1 28 28 ASN CA C 13 48.814 0.017 . 1 . . . A 253 ASN CA . 17538 1 217 . 1 1 28 28 ASN CB C 13 35.962 0.160 . 1 . . . A 253 ASN CB . 17538 1 218 . 1 1 28 28 ASN N N 15 113.401 0.000 . 1 . . . A 253 ASN N . 17538 1 219 . 1 1 29 29 LYS HA H 1 2.672 0.002 . 1 . . . A 254 LYS HA . 17538 1 220 . 1 1 29 29 LYS HB2 H 1 1.597 0.000 . 2 . . . A 254 LYS HB2 . 17538 1 221 . 1 1 29 29 LYS HB3 H 1 1.427 0.000 . 2 . . . A 254 LYS HB3 . 17538 1 222 . 1 1 29 29 LYS HG2 H 1 1.264 0.004 . 2 . . . A 254 LYS HG2 . 17538 1 223 . 1 1 29 29 LYS HG3 H 1 1.153 0.004 . 2 . . . A 254 LYS HG3 . 17538 1 224 . 1 1 29 29 LYS HD2 H 1 2.727 0.000 . 2 . . . A 254 LYS HD2 . 17538 1 225 . 1 1 29 29 LYS H H 1 7.091 0.000 . 1 . . . A 254 LYS HN . 17538 1 226 . 1 1 29 29 LYS CA C 13 53.956 0.000 . 1 . . . A 254 LYS CA . 17538 1 227 . 1 1 29 29 LYS N N 15 116.448 0.000 . 1 . . . A 254 LYS N . 17538 1 228 . 1 1 30 30 THR HA H 1 4.575 0.000 . 1 . . . A 255 THR HA . 17538 1 229 . 1 1 30 30 THR HB H 1 3.951 0.000 . 1 . . . A 255 THR HB . 17538 1 230 . 1 1 30 30 THR HG21 H 1 0.793 0.000 . 1 . . . A 255 THR HG22 . 17538 1 231 . 1 1 30 30 THR HG22 H 1 0.793 0.000 . 1 . . . A 255 THR HG22 . 17538 1 232 . 1 1 30 30 THR HG23 H 1 0.793 0.000 . 1 . . . A 255 THR HG22 . 17538 1 233 . 1 1 30 30 THR H H 1 7.314 0.000 . 1 . . . A 255 THR HN . 17538 1 234 . 1 1 30 30 THR CA C 13 57.242 0.000 . 1 . . . A 255 THR CA . 17538 1 235 . 1 1 30 30 THR CB C 13 70.647 0.000 . 1 . . . A 255 THR CB . 17538 1 236 . 1 1 30 30 THR N N 15 108.459 0.000 . 1 . . . A 255 THR N . 17538 1 237 . 1 1 31 31 THR HA H 1 5.236 0.000 . 1 . . . A 256 THR HA . 17538 1 238 . 1 1 31 31 THR HB H 1 3.953 0.000 . 1 . . . A 256 THR HB . 17538 1 239 . 1 1 31 31 THR HG21 H 1 0.934 0.000 . 1 . . . A 256 THR HG22 . 17538 1 240 . 1 1 31 31 THR HG22 H 1 0.934 0.000 . 1 . . . A 256 THR HG22 . 17538 1 241 . 1 1 31 31 THR HG23 H 1 0.934 0.000 . 1 . . . A 256 THR HG22 . 17538 1 242 . 1 1 31 31 THR H H 1 7.919 0.000 . 1 . . . A 256 THR HN . 17538 1 243 . 1 1 31 31 THR CA C 13 56.624 0.000 . 1 . . . A 256 THR CA . 17538 1 244 . 1 1 31 31 THR CB C 13 69.898 0.000 . 1 . . . A 256 THR CB . 17538 1 245 . 1 1 31 31 THR N N 15 109.143 0.000 . 1 . . . A 256 THR N . 17538 1 246 . 1 1 32 32 SER HA H 1 4.549 0.000 . 1 . . . A 257 SER HA . 17538 1 247 . 1 1 32 32 SER HB2 H 1 3.875 0.000 . 1 . . . A 257 SER HB2 . 17538 1 248 . 1 1 32 32 SER HB3 H 1 3.494 0.000 . 1 . . . A 257 SER HB3 . 17538 1 249 . 1 1 32 32 SER H H 1 9.221 0.000 . 1 . . . A 257 SER HN . 17538 1 250 . 1 1 32 32 SER CA C 13 54.410 0.001 . 1 . . . A 257 SER CA . 17538 1 251 . 1 1 32 32 SER CB C 13 63.098 0.000 . 1 . . . A 257 SER CB . 17538 1 252 . 1 1 32 32 SER N N 15 111.967 0.000 . 1 . . . A 257 SER N . 17538 1 253 . 1 1 33 33 TRP HA H 1 4.955 0.000 . 1 . . . A 258 TRP HA . 17538 1 254 . 1 1 33 33 TRP HB2 H 1 3.502 0.000 . 1 . . . A 258 TRP HB2 . 17538 1 255 . 1 1 33 33 TRP HB3 H 1 2.902 0.051 . 2 . . . A 258 TRP HB3 . 17538 1 256 . 1 1 33 33 TRP HD1 H 1 7.144 0.003 . 1 . . . A 258 TRP HD1 . 17538 1 257 . 1 1 33 33 TRP HE1 H 1 9.845 0.000 . 1 . . . A 258 TRP HE1 . 17538 1 258 . 1 1 33 33 TRP HE3 H 1 7.939 0.142 . 1 . . . A 258 TRP HE3 . 17538 1 259 . 1 1 33 33 TRP HZ2 H 1 6.955 0.001 . 1 . . . A 258 TRP HZ2 . 17538 1 260 . 1 1 33 33 TRP HZ3 H 1 6.683 0.005 . 1 . . . A 258 TRP HZ3 . 17538 1 261 . 1 1 33 33 TRP HH2 H 1 6.653 0.001 . 1 . . . A 258 TRP HH2 . 17538 1 262 . 1 1 33 33 TRP H H 1 9.053 0.000 . 1 . . . A 258 TRP HN . 17538 1 263 . 1 1 33 33 TRP CA C 13 55.582 0.003 . 1 . . . A 258 TRP CA . 17538 1 264 . 1 1 33 33 TRP CB C 13 28.739 0.000 . 1 . . . A 258 TRP CB . 17538 1 265 . 1 1 33 33 TRP N N 15 125.179 0.006 . 1 . . . A 258 TRP N . 17538 1 266 . 1 1 34 34 LEU HA H 1 4.241 0.000 . 1 . . . A 259 LEU HA . 17538 1 267 . 1 1 34 34 LEU HB2 H 1 1.406 0.000 . 2 . . . A 259 LEU HB2 . 17538 1 268 . 1 1 34 34 LEU HB3 H 1 1.334 0.000 . 2 . . . A 259 LEU HB3 . 17538 1 269 . 1 1 34 34 LEU HG H 1 0.925 0.000 . 1 . . . A 259 LEU HG . 17538 1 270 . 1 1 34 34 LEU HD11 H 1 0.702 0.000 . 1 . . . A 259 LEU HD12 . 17538 1 271 . 1 1 34 34 LEU HD12 H 1 0.702 0.000 . 1 . . . A 259 LEU HD12 . 17538 1 272 . 1 1 34 34 LEU HD13 H 1 0.702 0.000 . 1 . . . A 259 LEU HD12 . 17538 1 273 . 1 1 34 34 LEU HD21 H 1 0.646 0.000 . 1 . . . A 259 LEU HD22 . 17538 1 274 . 1 1 34 34 LEU HD22 H 1 0.646 0.000 . 1 . . . A 259 LEU HD22 . 17538 1 275 . 1 1 34 34 LEU HD23 H 1 0.646 0.000 . 1 . . . A 259 LEU HD22 . 17538 1 276 . 1 1 34 34 LEU H H 1 7.815 0.000 . 1 . . . A 259 LEU HN . 17538 1 277 . 1 1 34 34 LEU CA C 13 51.645 0.000 . 1 . . . A 259 LEU CA . 17538 1 278 . 1 1 34 34 LEU CB C 13 39.834 0.000 . 1 . . . A 259 LEU CB . 17538 1 279 . 1 1 34 34 LEU N N 15 119.679 0.000 . 1 . . . A 259 LEU N . 17538 1 280 . 1 1 35 35 ASP HA H 1 2.744 0.000 . 1 . . . A 260 ASP HA . 17538 1 281 . 1 1 35 35 ASP HB2 H 1 2.350 0.000 . 2 . . . A 260 ASP HB2 . 17538 1 282 . 1 1 35 35 ASP HB3 H 1 2.203 0.006 . 2 . . . A 260 ASP HB3 . 17538 1 283 . 1 1 35 35 ASP H H 1 7.976 0.000 . 1 . . . A 260 ASP HN . 17538 1 284 . 1 1 35 35 ASP CA C 13 48.001 0.000 . 1 . . . A 260 ASP CA . 17538 1 285 . 1 1 35 35 ASP CB C 13 38.761 0.000 . 1 . . . A 260 ASP CB . 17538 1 286 . 1 1 35 35 ASP N N 15 125.068 0.000 . 1 . . . A 260 ASP N . 17538 1 287 . 1 1 36 36 PRO HA H 1 3.642 0.000 . 1 . . . A 261 PRO HA . 17538 1 288 . 1 1 36 36 PRO HB2 H 1 0.526 0.000 . 2 . . . A 261 PRO HB2 . 17538 1 289 . 1 1 36 36 PRO HB3 H 1 0.380 0.000 . 2 . . . A 261 PRO HB3 . 17538 1 290 . 1 1 36 36 PRO HG2 H 1 0.340 0.000 . 2 . . . A 261 PRO HG2 . 17538 1 291 . 1 1 36 36 PRO HG3 H 1 0.100 0.000 . 2 . . . A 261 PRO HG3 . 17538 1 292 . 1 1 36 36 PRO HD2 H 1 2.439 0.000 . 2 . . . A 261 PRO HD2 . 17538 1 293 . 1 1 36 36 PRO HD3 H 1 2.348 0.000 . 2 . . . A 261 PRO HD3 . 17538 1 294 . 1 1 36 36 PRO CA C 13 60.300 0.003 . 1 . . . A 261 PRO CA . 17538 1 295 . 1 1 36 36 PRO CB C 13 27.893 0.000 . 1 . . . A 261 PRO CB . 17538 1 296 . 1 1 37 37 ARG HA H 1 3.624 0.000 . 1 . . . A 262 ARG HA . 17538 1 297 . 1 1 37 37 ARG HB2 H 1 1.310 0.058 . 2 . . . A 262 ARG HB2 . 17538 1 298 . 1 1 37 37 ARG HB3 H 1 1.021 0.000 . 2 . . . A 262 ARG HB3 . 17538 1 299 . 1 1 37 37 ARG HG2 H 1 1.599 0.000 . 1 . . . A 262 ARG HG2 . 17538 1 300 . 1 1 37 37 ARG HG3 H 1 1.524 0.000 . 1 . . . A 262 ARG HG3 . 17538 1 301 . 1 1 37 37 ARG HD2 H 1 2.663 0.000 . 1 . . . A 262 ARG HD2 . 17538 1 302 . 1 1 37 37 ARG HD3 H 1 2.625 0.000 . 1 . . . A 262 ARG HD3 . 17538 1 303 . 1 1 37 37 ARG HE H 1 8.337 0.000 . 1 . . . A 262 ARG HE . 17538 1 304 . 1 1 37 37 ARG H H 1 8.149 0.002 . 1 . . . A 262 ARG HN . 17538 1 305 . 1 1 37 37 ARG CA C 13 54.964 0.000 . 1 . . . A 262 ARG CA . 17538 1 306 . 1 1 37 37 ARG CB C 13 27.274 0.000 . 1 . . . A 262 ARG CB . 17538 1 307 . 1 1 37 37 ARG N N 15 119.005 0.001 . 1 . . . A 262 ARG N . 17538 1 308 . 1 1 38 38 LEU HA H 1 3.990 0.000 . 1 . . . A 263 LEU HA . 17538 1 309 . 1 1 38 38 LEU HB2 H 1 1.245 0.001 . 2 . . . A 263 LEU HB2 . 17538 1 310 . 1 1 38 38 LEU HB3 H 1 1.160 0.000 . 2 . . . A 263 LEU HB3 . 17538 1 311 . 1 1 38 38 LEU HG H 1 1.042 0.000 . 1 . . . A 263 LEU HG . 17538 1 312 . 1 1 38 38 LEU HD11 H 1 0.690 0.000 . 1 . . . A 263 LEU HD12 . 17538 1 313 . 1 1 38 38 LEU HD12 H 1 0.690 0.000 . 1 . . . A 263 LEU HD12 . 17538 1 314 . 1 1 38 38 LEU HD13 H 1 0.690 0.000 . 1 . . . A 263 LEU HD12 . 17538 1 315 . 1 1 38 38 LEU HD21 H 1 0.523 0.000 . 1 . . . A 263 LEU HD22 . 17538 1 316 . 1 1 38 38 LEU HD22 H 1 0.523 0.000 . 1 . . . A 263 LEU HD22 . 17538 1 317 . 1 1 38 38 LEU HD23 H 1 0.523 0.000 . 1 . . . A 263 LEU HD22 . 17538 1 318 . 1 1 38 38 LEU H H 1 7.055 0.000 . 1 . . . A 263 LEU HN . 17538 1 319 . 1 1 38 38 LEU CA C 13 51.938 0.000 . 1 . . . A 263 LEU CA . 17538 1 320 . 1 1 38 38 LEU CB C 13 39.118 0.004 . 1 . . . A 263 LEU CB . 17538 1 321 . 1 1 38 38 LEU N N 15 117.575 0.000 . 1 . . . A 263 LEU N . 17538 1 stop_ save_