data_17540 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17540 _Entry.Title ; Structure of the first WW domain of human YAP in complex with a mono-phosphorylated 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 . _Entry.Original_release_date . _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 first domain of human Yap in complex with a human Smad1 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. . 17540 2 Eric Aragon . . . 17540 3 Nina Goerner . . . 17540 4 Alexia-Ileana Zaromytidou . . . 17540 5 Qiaoran Xi . . . 17540 6 Albert Escobedo . . . 17540 7 Joan Massague . . . 17540 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' . 17540 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CDK . 17540 'signal transduction' . 17540 SMAD . 17540 YAP . 17540 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17540 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 62 17540 '15N chemical shifts' 28 17540 '1H chemical shifts' 231 17540 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 . . 2012-12-07 2011-03-22 update author 'update chemical shifts' 17540 1 . . 2011-06-23 2011-03-22 original author 'original release' 17540 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17538 'second WW domain from human YAP in complex with a human Smad1 derived peptide' 17540 BMRB 17539 'first WW domain of human YAP in complex with a human Smad1 doubly-phosphorilated derived peptide' 17540 PDB 2LAY 'BMRB Entry Tracking System' 17540 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17540 _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 . . . 17540 1 2 Nina Goerner . . . 17540 1 3 Alexia-Ileana Zaromytidou . . . 17540 1 4 Qiaoran Xi . . . 17540 1 5 Albert Escobedo . . . 17540 1 6 Joan Massague . . . 17540 1 7 Maria Macias . J. . 17540 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17540 _Assembly.ID 1 _Assembly.Name '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 'human Yap' 1 $NEDD4LWW3 A . yes native no no . . . 17540 1 2 'human Smad1 derived peptide' 2 $SMAD1 B . no native no no . . . 17540 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NEDD4LWW3 _Entity.Sf_category entity _Entity.Sf_framecode NEDD4LWW3 _Entity.Entry_ID 17540 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '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 ; DVPLPAGWEMAKTSSGQRYF LNHIDQTTTWQDPRKA ; _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 36 _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 4151.635 _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 17539 . "first WW domain of human YAP" . . . . . 100.00 40 100.00 100.00 7.67e-18 . . . . 17540 1 2 no BMRB 18499 . YAPWW1 . . . . . 100.00 36 100.00 100.00 1.05e-17 . . . . 17540 1 3 no PDB 1JMQ . "Yap65 (L30k Mutant) Ww Domain In Complex With Gtppppytvg Peptide" . . . . . 100.00 46 97.22 97.22 8.56e-17 . . . . 17540 1 4 no PDB 1K5R . "Yap65 Ww Domain S24-Amino-Ethylsulfanyl-Acetic Acid Mutant" . . . . . 97.22 41 97.14 97.14 3.02e-16 . . . . 17540 1 5 no PDB 1K9Q . "Yap65 Ww Domain Complexed To N-(N-Octyl)-Gpppy-Nh2" . . . . . 97.22 40 100.00 100.00 5.71e-17 . . . . 17540 1 6 no PDB 1K9R . "Yap65 Ww Domain Complexed To Acetyl-Plppy" . . . . . 97.22 40 100.00 100.00 5.71e-17 . . . . 17540 1 7 no PDB 2LAX . "Structure Of First Ww Domain Of Human Yap In Complex With A Human Smad1 Doubly-Phosphorilated Derived Peptide" . . . . . 100.00 40 100.00 100.00 7.67e-18 . . . . 17540 1 8 no PDB 2LAY . "Structure Of The First Ww Domain Of Human Yap In Complex With A Phosphorylated Human Smad1 Derived Peptide" . . . . . 100.00 36 100.00 100.00 1.05e-17 . . . . 17540 1 9 no PDB 2LTW . "Yap Ww1 In Complex With A Smad7 Derived Peptide" . . . . . 100.00 36 100.00 100.00 1.05e-17 . . . . 17540 1 10 no PDB 4REX . "Crystal Structure Of The First Ww Domain Of Human Yap2 Isoform" . . . . . 100.00 49 100.00 100.00 8.72e-18 . . . . 17540 1 11 no DBJ BAE34009 . "unnamed protein product [Mus musculus]" . . . . . 58.33 244 100.00 100.00 3.40e-05 . . . . 17540 1 12 no DBJ BAJ41471 . "yes-associated protein beta [Homo sapiens]" . . . . . 100.00 466 100.00 100.00 1.11e-16 . . . . 17540 1 13 no EMBL CAA56672 . "YAP65 (Yes-associated protein of 65kDa MW) [Homo sapiens]" . . . . . 100.00 454 100.00 100.00 1.07e-16 . . . . 17540 1 14 no GB EAW67012 . "Yes-associated protein 1, 65kDa, isoform CRA_b [Homo sapiens]" . . . . . 100.00 454 100.00 100.00 1.07e-16 . . . . 17540 1 15 no GB EAW67014 . "Yes-associated protein 1, 65kDa, isoform CRA_b [Homo sapiens]" . . . . . 100.00 454 100.00 100.00 1.07e-16 . . . . 17540 1 16 no GB EPY79954 . "hypothetical protein CB1_000877029 [Camelus ferus]" . . . . . 61.11 334 100.00 100.00 4.07e-06 . . . . 17540 1 17 no REF NP_001269026 . "yorkie homolog isoform 6 [Homo sapiens]" . . . . . 100.00 466 100.00 100.00 1.11e-16 . . . . 17540 1 18 no REF NP_001269027 . "transcriptional coactivator YAP1 isoform 5 [Homo sapiens]" . . . . . 100.00 454 100.00 100.00 1.07e-16 . . . . 17540 1 19 no REF NP_001269028 . "yorkie homolog isoform 7 [Homo sapiens]" . . . . . 100.00 470 100.00 100.00 1.13e-16 . . . . 17540 1 20 no REF NP_006097 . "yorkie homolog isoform 2 [Homo sapiens]" . . . . . 100.00 450 100.00 100.00 1.03e-16 . . . . 17540 1 21 no REF XP_002799821 . "PREDICTED: 65 kDa Yes-associated protein-like isoform 3 [Macaca mulatta]" . . . . . 100.00 454 100.00 100.00 9.97e-17 . . . . 17540 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 1 170 ASP . 17540 1 2 171 VAL . 17540 1 3 172 PRO . 17540 1 4 173 LEU . 17540 1 5 174 PRO . 17540 1 6 175 ALA . 17540 1 7 176 GLY . 17540 1 8 177 TRP . 17540 1 9 178 GLU . 17540 1 10 179 MET . 17540 1 11 180 ALA . 17540 1 12 181 LYS . 17540 1 13 182 THR . 17540 1 14 183 SER . 17540 1 15 184 SER . 17540 1 16 185 GLY . 17540 1 17 186 GLN . 17540 1 18 187 ARG . 17540 1 19 188 TYR . 17540 1 20 189 PHE . 17540 1 21 190 LEU . 17540 1 22 191 ASN . 17540 1 23 192 HIS . 17540 1 24 193 ILE . 17540 1 25 194 ASP . 17540 1 26 195 GLN . 17540 1 27 196 THR . 17540 1 28 197 THR . 17540 1 29 198 THR . 17540 1 30 199 TRP . 17540 1 31 200 GLN . 17540 1 32 201 ASP . 17540 1 33 202 PRO . 17540 1 34 203 ARG . 17540 1 35 204 LYS . 17540 1 36 205 ALA . 17540 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 . ASP 1 1 17540 1 . VAL 2 2 17540 1 . PRO 3 3 17540 1 . LEU 4 4 17540 1 . PRO 5 5 17540 1 . ALA 6 6 17540 1 . GLY 7 7 17540 1 . TRP 8 8 17540 1 . GLU 9 9 17540 1 . MET 10 10 17540 1 . ALA 11 11 17540 1 . LYS 12 12 17540 1 . THR 13 13 17540 1 . SER 14 14 17540 1 . SER 15 15 17540 1 . GLY 16 16 17540 1 . GLN 17 17 17540 1 . ARG 18 18 17540 1 . TYR 19 19 17540 1 . PHE 20 20 17540 1 . LEU 21 21 17540 1 . ASN 22 22 17540 1 . HIS 23 23 17540 1 . ILE 24 24 17540 1 . ASP 25 25 17540 1 . GLN 26 26 17540 1 . THR 27 27 17540 1 . THR 28 28 17540 1 . THR 29 29 17540 1 . TRP 30 30 17540 1 . GLN 31 31 17540 1 . ASP 32 32 17540 1 . PRO 33 33 17540 1 . ARG 34 34 17540 1 . LYS 35 35 17540 1 . ALA 36 36 17540 1 stop_ save_ save_SMAD1 _Entity.Sf_category entity _Entity.Sf_framecode SMAD1 _Entity.Entry_ID 17540 _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 STYPHXPTS _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _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 1056.996 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 17540 2 2 . THR . 17540 2 3 . TYR . 17540 2 4 . PRO . 17540 2 5 . HIS . 17540 2 6 . SEP . 17540 2 7 . PRO . 17540 2 8 . THR . 17540 2 9 . SER . 17540 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 . SER 1 1 17540 2 . THR 2 2 17540 2 . TYR 3 3 17540 2 . PRO 4 4 17540 2 . HIS 5 5 17540 2 . SEP 6 6 17540 2 . PRO 7 7 17540 2 . THR 8 8 17540 2 . SER 9 9 17540 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 17540 _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 . . . . . . . . . . . . . . . . . . . . . 17540 1 2 2 $SMAD1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17540 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 17540 _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 . . . . . . 17540 1 2 2 $SMAD1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17540 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Sample.Sf_category sample _Sample.Sf_framecode H _Sample.Entry_ID 17540 _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 . . . . 17540 1 2 SMAD1 'natural abundance' . . 2 $SMAD1 . . 3 . . mM . . . . 17540 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17540 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17540 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17540 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17540 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17540 1 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 17540 _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 . . . . 17540 2 2 SMAD1 'natural abundance' . . 2 $SMAD1 . . 3 . . mM . . . . 17540 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17540 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17540 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17540 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17540 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17540 2 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 17540 _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 . . . . 17540 3 2 SMAD1 'natural abundance' . . 2 $SMAD1 . . 3 . . mM . . . . 17540 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17540 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17540 3 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17540 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17540 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17540 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 17540 _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 17540 1 pH 7 . pH 17540 1 pressure 1 . atm 17540 1 temperature 285 . K 17540 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17540 _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' . . 17540 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17540 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17540 _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.' . . 17540 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17540 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17540 _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' . . 17540 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17540 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17540 _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' . . 17540 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17540 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 17540 _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 17540 _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 . . . 17540 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 17540 _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 . . . . . . . . . . . . . . . . 17540 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17540 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17540 1 4 '3D HNCACB' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17540 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17540 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 17540 _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 . . . . . . . . . 17540 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17540 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17540 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 17540 _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' . . . 17540 1 2 '2D 1H-1H TOCSY' . . . 17540 1 5 '2D 1H-15N HSQC' . . . 17540 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 ASP H H 1 7.991 0.114 . 1 . . . . 170 ASP HN . 17540 1 2 . 1 1 1 1 ASP HA H 1 4.222 0.000 . 1 . . . . 170 ASP HA . 17540 1 3 . 1 1 1 1 ASP HB2 H 1 2.513 0.000 . 2 . . . . 170 ASP HB2 . 17540 1 4 . 1 1 1 1 ASP HB3 H 1 2.376 0.000 . 2 . . . . 170 ASP HB3 . 17540 1 5 . 1 1 1 1 ASP CA C 13 51.651 0.000 . 1 . . . . 170 ASP CA . 17540 1 6 . 1 1 1 1 ASP CB C 13 37.525 0.000 . 1 . . . . 170 ASP CB . 17540 1 7 . 1 1 1 1 ASP N N 15 116.906 2.367 . 1 . . . . 170 ASP N . 17540 1 8 . 1 1 2 2 VAL H H 1 7.178 0.000 . 1 . . . . 171 VAL HN . 17540 1 9 . 1 1 2 2 VAL HA H 1 4.021 0.000 . 1 . . . . 171 VAL HA . 17540 1 10 . 1 1 2 2 VAL HB H 1 1.779 0.000 . 1 . . . . 171 VAL HB . 17540 1 11 . 1 1 2 2 VAL HG11 H 1 0.776 0.000 . 2 . . . . 171 VAL HG12 . 17540 1 12 . 1 1 2 2 VAL HG12 H 1 0.776 0.000 . 2 . . . . 171 VAL HG12 . 17540 1 13 . 1 1 2 2 VAL HG13 H 1 0.776 0.000 . 2 . . . . 171 VAL HG12 . 17540 1 14 . 1 1 2 2 VAL HG21 H 1 0.753 0.004 . 2 . . . . 171 VAL HG22 . 17540 1 15 . 1 1 2 2 VAL HG22 H 1 0.753 0.004 . 2 . . . . 171 VAL HG22 . 17540 1 16 . 1 1 2 2 VAL HG23 H 1 0.753 0.004 . 2 . . . . 171 VAL HG22 . 17540 1 17 . 1 1 3 3 PRO HA H 1 4.134 0.000 . 1 . . . . 172 PRO HA . 17540 1 18 . 1 1 3 3 PRO HB2 H 1 1.764 0.004 . 2 . . . . 172 PRO HB2 . 17540 1 19 . 1 1 3 3 PRO HB3 H 1 1.617 0.004 . 2 . . . . 172 PRO HB3 . 17540 1 20 . 1 1 3 3 PRO HG2 H 1 2.099 0.001 . 2 . . . . 172 PRO HG2 . 17540 1 21 . 1 1 3 3 PRO HD2 H 1 3.797 0.000 . 2 . . . . 172 PRO HD2 . 17540 1 22 . 1 1 3 3 PRO HD3 H 1 3.435 0.000 . 2 . . . . 172 PRO HD3 . 17540 1 23 . 1 1 3 3 PRO CA C 13 60.697 0.000 . 1 . . . . 172 PRO CA . 17540 1 24 . 1 1 3 3 PRO CB C 13 29.940 0.000 . 1 . . . . 172 PRO CB . 17540 1 25 . 1 1 4 4 LEU H H 1 8.385 0.000 . 1 . . . . 173 LEU HN . 17540 1 26 . 1 1 4 4 LEU HA H 1 4.008 0.000 . 1 . . . . 173 LEU HA . 17540 1 27 . 1 1 4 4 LEU HB2 H 1 1.620 0.000 . 2 . . . . 173 LEU HB2 . 17540 1 28 . 1 1 4 4 LEU HB3 H 1 1.555 0.000 . 2 . . . . 173 LEU HB3 . 17540 1 29 . 1 1 4 4 LEU HG H 1 1.285 0.000 . 1 . . . . 173 LEU HG . 17540 1 30 . 1 1 4 4 LEU HD11 H 1 0.907 0.001 . 2 . . . . 173 LEU HD12 . 17540 1 31 . 1 1 4 4 LEU HD12 H 1 0.907 0.001 . 2 . . . . 173 LEU HD12 . 17540 1 32 . 1 1 4 4 LEU HD13 H 1 0.907 0.001 . 2 . . . . 173 LEU HD12 . 17540 1 33 . 1 1 4 4 LEU HD21 H 1 0.667 0.001 . 2 . . . . 173 LEU HD22 . 17540 1 34 . 1 1 4 4 LEU HD22 H 1 0.667 0.001 . 2 . . . . 173 LEU HD22 . 17540 1 35 . 1 1 4 4 LEU HD23 H 1 0.667 0.001 . 2 . . . . 173 LEU HD22 . 17540 1 36 . 1 1 4 4 LEU CA C 13 50.677 0.000 . 1 . . . . 173 LEU CA . 17540 1 37 . 1 1 4 4 LEU CB C 13 38.569 0.000 . 1 . . . . 173 LEU CB . 17540 1 38 . 1 1 4 4 LEU N N 15 121.868 0.000 . 1 . . . . 173 LEU N . 17540 1 39 . 1 1 5 5 PRO HA H 1 4.270 0.000 . 1 . . . . 174 PRO HA . 17540 1 40 . 1 1 5 5 PRO HB2 H 1 1.365 0.000 . 2 . . . . 174 PRO HB2 . 17540 1 41 . 1 1 5 5 PRO HB3 H 1 1.292 0.000 . 2 . . . . 174 PRO HB3 . 17540 1 42 . 1 1 5 5 PRO HG2 H 1 1.772 0.000 . 2 . . . . 174 PRO HG2 . 17540 1 43 . 1 1 5 5 PRO HG3 H 1 1.620 0.000 . 2 . . . . 174 PRO HG3 . 17540 1 44 . 1 1 5 5 PRO HD2 H 1 3.147 0.000 . 2 . . . . 174 PRO HD2 . 17540 1 45 . 1 1 5 5 PRO HD3 H 1 2.694 0.001 . 2 . . . . 174 PRO HD3 . 17540 1 46 . 1 1 5 5 PRO CB C 13 44.125 15.428 . 1 . . . . 174 PRO CB . 17540 1 47 . 1 1 6 6 ALA H H 1 8.264 0.002 . 1 . . . . 175 ALA HN . 17540 1 48 . 1 1 6 6 ALA HA H 1 3.986 0.000 . 1 . . . . 175 ALA HA . 17540 1 49 . 1 1 6 6 ALA HB1 H 1 1.209 0.000 . 1 . . . . 175 ALA HB2 . 17540 1 50 . 1 1 6 6 ALA HB2 H 1 1.209 0.000 . 1 . . . . 175 ALA HB2 . 17540 1 51 . 1 1 6 6 ALA HB3 H 1 1.209 0.000 . 1 . . . . 175 ALA HB2 . 17540 1 52 . 1 1 6 6 ALA CA C 13 51.341 0.034 . 1 . . . . 175 ALA CA . 17540 1 53 . 1 1 6 6 ALA CB C 13 15.435 0.069 . 1 . . . . 175 ALA CB . 17540 1 54 . 1 1 6 6 ALA N N 15 123.489 0.000 . 1 . . . . 175 ALA N . 17540 1 55 . 1 1 7 7 GLY H H 1 8.639 0.002 . 1 . . . . 176 GLY HN . 17540 1 56 . 1 1 7 7 GLY HA2 H 1 3.389 0.000 . 2 . . . . 176 GLY HA2 . 17540 1 57 . 1 1 7 7 GLY HA3 H 1 4.020 0.000 . 2 . . . . 176 GLY HA3 . 17540 1 58 . 1 1 7 7 GLY CA C 13 42.648 0.206 . 1 . . . . 176 GLY CA . 17540 1 59 . 1 1 7 7 GLY N N 15 110.098 0.000 . 1 . . . . 176 GLY N . 17540 1 60 . 1 1 8 8 TRP H H 1 7.566 0.003 . 1 . . . . 177 TRP HN . 17540 1 61 . 1 1 8 8 TRP HA H 1 5.507 0.000 . 1 . . . . 177 TRP HA . 17540 1 62 . 1 1 8 8 TRP HB2 H 1 3.089 0.001 . 2 . . . . 177 TRP HB2 . 17540 1 63 . 1 1 8 8 TRP HB3 H 1 2.862 0.001 . 2 . . . . 177 TRP HB3 . 17540 1 64 . 1 1 8 8 TRP HD1 H 1 6.869 0.000 . 1 . . . . 177 TRP HD1 . 17540 1 65 . 1 1 8 8 TRP HE1 H 1 10.225 0.000 . 1 . . . . 177 TRP HE1 . 17540 1 66 . 1 1 8 8 TRP HE3 H 1 6.651 0.003 . 1 . . . . 177 TRP HE3 . 17540 1 67 . 1 1 8 8 TRP HZ2 H 1 7.257 0.000 . 1 . . . . 177 TRP HZ2 . 17540 1 68 . 1 1 8 8 TRP HZ3 H 1 6.965 0.003 . 1 . . . . 177 TRP HZ3 . 17540 1 69 . 1 1 8 8 TRP HH2 H 1 7.202 0.003 . 1 . . . . 177 TRP HH2 . 17540 1 70 . 1 1 8 8 TRP CA C 13 53.649 0.143 . 1 . . . . 177 TRP CA . 17540 1 71 . 1 1 8 8 TRP CB C 13 29.715 0.000 . 1 . . . . 177 TRP CB . 17540 1 72 . 1 1 8 8 TRP N N 15 117.088 0.000 . 1 . . . . 177 TRP N . 17540 1 73 . 1 1 9 9 GLU H H 1 9.269 0.000 . 1 . . . . 178 GLU HN . 17540 1 74 . 1 1 9 9 GLU HA H 1 4.527 0.000 . 1 . . . . 178 GLU HA . 17540 1 75 . 1 1 9 9 GLU HB2 H 1 1.958 0.000 . 2 . . . . 178 GLU HB2 . 17540 1 76 . 1 1 9 9 GLU HB3 H 1 1.855 0.000 . 2 . . . . 178 GLU HB3 . 17540 1 77 . 1 1 9 9 GLU HG2 H 1 2.178 0.000 . 2 . . . . 178 GLU HG2 . 17540 1 78 . 1 1 9 9 GLU HG3 H 1 2.028 0.000 . 2 . . . . 178 GLU HG3 . 17540 1 79 . 1 1 9 9 GLU CA C 13 52.752 0.000 . 1 . . . . 178 GLU CA . 17540 1 80 . 1 1 9 9 GLU CB C 13 32.709 0.000 . 1 . . . . 178 GLU CB . 17540 1 81 . 1 1 9 9 GLU N N 15 121.774 0.000 . 1 . . . . 178 GLU N . 17540 1 82 . 1 1 10 10 MET H H 1 8.886 0.000 . 1 . . . . 179 MET HN . 17540 1 83 . 1 1 10 10 MET HA H 1 4.228 0.000 . 1 . . . . 179 MET HA . 17540 1 84 . 1 1 10 10 MET HB2 H 1 1.788 0.085 . 2 . . . . 179 MET HB2 . 17540 1 85 . 1 1 10 10 MET HB3 H 1 1.629 0.059 . 2 . . . . 179 MET HB3 . 17540 1 86 . 1 1 10 10 MET HG2 H 1 2.192 0.000 . 2 . . . . 179 MET HG2 . 17540 1 87 . 1 1 10 10 MET CA C 13 52.513 0.108 . 1 . . . . 179 MET CA . 17540 1 88 . 1 1 10 10 MET CB C 13 33.063 0.036 . 1 . . . . 179 MET CB . 17540 1 89 . 1 1 10 10 MET N N 15 125.905 0.000 . 1 . . . . 179 MET N . 17540 1 90 . 1 1 11 11 ALA H H 1 8.269 0.001 . 1 . . . . 180 ALA HN . 17540 1 91 . 1 1 11 11 ALA HA H 1 4.150 0.000 . 1 . . . . 180 ALA HA . 17540 1 92 . 1 1 11 11 ALA HB1 H 1 0.336 0.000 . 1 . . . . 180 ALA HB2 . 17540 1 93 . 1 1 11 11 ALA HB2 H 1 0.336 0.000 . 1 . . . . 180 ALA HB2 . 17540 1 94 . 1 1 11 11 ALA HB3 H 1 0.336 0.000 . 1 . . . . 180 ALA HB2 . 17540 1 95 . 1 1 11 11 ALA CA C 13 48.066 0.065 . 1 . . . . 180 ALA CA . 17540 1 96 . 1 1 11 11 ALA CB C 13 19.591 0.102 . 1 . . . . 180 ALA CB . 17540 1 97 . 1 1 11 11 ALA N N 15 130.249 0.000 . 1 . . . . 180 ALA N . 17540 1 98 . 1 1 12 12 LYS H H 1 7.941 0.000 . 1 . . . . 181 LYS HN . 17540 1 99 . 1 1 12 12 LYS HA H 1 5.245 0.007 . 1 . . . . 181 LYS HA . 17540 1 100 . 1 1 12 12 LYS HB2 H 1 1.344 0.006 . 2 . . . . 181 LYS HB2 . 17540 1 101 . 1 1 12 12 LYS HB3 H 1 1.367 0.000 . 2 . . . . 181 LYS HB3 . 17540 1 102 . 1 1 12 12 LYS HG2 H 1 1.424 0.009 . 2 . . . . 181 LYS HG2 . 17540 1 103 . 1 1 12 12 LYS HG3 H 1 0.961 0.000 . 2 . . . . 181 LYS HG3 . 17540 1 104 . 1 1 12 12 LYS HD2 H 1 1.089 0.000 . 2 . . . . 181 LYS HD2 . 17540 1 105 . 1 1 12 12 LYS HD3 H 1 0.963 0.003 . 2 . . . . 181 LYS HD3 . 17540 1 106 . 1 1 12 12 LYS HE2 H 1 2.641 0.000 . 2 . . . . 181 LYS HE2 . 17540 1 107 . 1 1 12 12 LYS CA C 13 51.873 0.163 . 1 . . . . 181 LYS CA . 17540 1 108 . 1 1 12 12 LYS CB C 13 34.238 0.032 . 1 . . . . 181 LYS CB . 17540 1 109 . 1 1 12 12 LYS N N 15 115.539 0.000 . 1 . . . . 181 LYS N . 17540 1 110 . 1 1 13 13 THR H H 1 9.140 0.000 . 1 . . . . 182 THR HN . 17540 1 111 . 1 1 13 13 THR HA H 1 4.232 0.000 . 1 . . . . 182 THR HA . 17540 1 112 . 1 1 13 13 THR HG1 H 1 4.762 0.000 . 1 . . . . 182 THR HG1 . 17540 1 113 . 1 1 13 13 THR HG21 H 1 1.345 0.000 . 1 . . . . 182 THR HG22 . 17540 1 114 . 1 1 13 13 THR HG22 H 1 1.345 0.000 . 1 . . . . 182 THR HG22 . 17540 1 115 . 1 1 13 13 THR HG23 H 1 1.345 0.000 . 1 . . . . 182 THR HG22 . 17540 1 116 . 1 1 13 13 THR CA C 13 58.608 0.000 . 1 . . . . 182 THR CA . 17540 1 117 . 1 1 13 13 THR CB C 13 69.085 0.000 . 1 . . . . 182 THR CB . 17540 1 118 . 1 1 13 13 THR N N 15 113.631 0.000 . 1 . . . . 182 THR N . 17540 1 119 . 1 1 14 14 SER H H 1 8.473 0.000 . 1 . . . . 183 SER HN . 17540 1 120 . 1 1 14 14 SER HA H 1 4.065 0.000 . 1 . . . . 183 SER HA . 17540 1 121 . 1 1 14 14 SER HB2 H 1 3.864 0.000 . 2 . . . . 183 SER HB2 . 17540 1 122 . 1 1 14 14 SER HB3 H 1 3.803 0.000 . 2 . . . . 183 SER HB3 . 17540 1 123 . 1 1 14 14 SER CA C 13 55.875 0.000 . 1 . . . . 183 SER CA . 17540 1 124 . 1 1 14 14 SER CB C 13 61.537 0.000 . 1 . . . . 183 SER CB . 17540 1 125 . 1 1 15 15 SER H H 1 8.219 0.000 . 1 . . . . 184 SER HN . 17540 1 126 . 1 1 15 15 SER HA H 1 4.405 0.000 . 1 . . . . 184 SER HA . 17540 1 127 . 1 1 15 15 SER HB2 H 1 3.896 0.001 . 2 . . . . 184 SER HB2 . 17540 1 128 . 1 1 15 15 SER HB3 H 1 3.654 0.002 . 2 . . . . 184 SER HB3 . 17540 1 129 . 1 1 15 15 SER CA C 13 55.972 0.097 . 1 . . . . 184 SER CA . 17540 1 130 . 1 1 15 15 SER CB C 13 61.114 0.032 . 1 . . . . 184 SER CB . 17540 1 131 . 1 1 15 15 SER N N 15 117.908 0.000 . 1 . . . . 184 SER N . 17540 1 132 . 1 1 16 16 GLY H H 1 7.972 0.000 . 1 . . . . 185 GLY HN . 17540 1 133 . 1 1 16 16 GLY HA2 H 1 3.382 0.000 . 2 . . . . 185 GLY HA2 . 17540 1 134 . 1 1 16 16 GLY HA3 H 1 4.104 0.008 . 2 . . . . 185 GLY HA3 . 17540 1 135 . 1 1 16 16 GLY CA C 13 42.827 0.097 . 1 . . . . 185 GLY CA . 17540 1 136 . 1 1 16 16 GLY N N 15 110.557 0.000 . 1 . . . . 185 GLY N . 17540 1 137 . 1 1 17 17 GLN H H 1 7.394 0.000 . 1 . . . . 186 GLN HN . 17540 1 138 . 1 1 17 17 GLN HA H 1 4.221 0.000 . 1 . . . . 186 GLN HA . 17540 1 139 . 1 1 17 17 GLN HB2 H 1 2.093 0.001 . 2 . . . . 186 GLN HB2 . 17540 1 140 . 1 1 17 17 GLN HB3 H 1 2.049 0.000 . 2 . . . . 186 GLN HB3 . 17540 1 141 . 1 1 17 17 GLN HG2 H 1 2.191 0.000 . 2 . . . . 186 GLN HG2 . 17540 1 142 . 1 1 17 17 GLN HG3 H 1 2.123 0.000 . 2 . . . . 186 GLN HG3 . 17540 1 143 . 1 1 17 17 GLN HE21 H 1 7.299 0.000 . 2 . . . . 186 GLN HE21 . 17540 1 144 . 1 1 17 17 GLN HE22 H 1 6.446 0.000 . 2 . . . . 186 GLN HE22 . 17540 1 145 . 1 1 17 17 GLN CA C 13 53.435 0.163 . 1 . . . . 186 GLN CA . 17540 1 146 . 1 1 17 17 GLN CB C 13 26.429 0.163 . 1 . . . . 186 GLN CB . 17540 1 147 . 1 1 17 17 GLN N N 15 120.665 0.000 . 1 . . . . 186 GLN N . 17540 1 148 . 1 1 18 18 ARG H H 1 8.807 0.000 . 1 . . . . 187 ARG HN . 17540 1 149 . 1 1 18 18 ARG HA H 1 4.239 0.002 . 1 . . . . 187 ARG HA . 17540 1 150 . 1 1 18 18 ARG HB2 H 1 1.613 0.004 . 2 . . . . 187 ARG HB2 . 17540 1 151 . 1 1 18 18 ARG HB3 H 1 1.536 0.062 . 2 . . . . 187 ARG HB3 . 17540 1 152 . 1 1 18 18 ARG HG2 H 1 1.463 0.009 . 2 . . . . 187 ARG HG2 . 17540 1 153 . 1 1 18 18 ARG HG3 H 1 1.224 0.000 . 2 . . . . 187 ARG HG3 . 17540 1 154 . 1 1 18 18 ARG CA C 13 53.858 0.000 . 1 . . . . 187 ARG CA . 17540 1 155 . 1 1 18 18 ARG CB C 13 28.804 0.000 . 1 . . . . 187 ARG CB . 17540 1 156 . 1 1 18 18 ARG N N 15 126.673 0.000 . 1 . . . . 187 ARG N . 17540 1 157 . 1 1 19 19 TYR H H 1 8.616 0.004 . 1 . . . . 188 TYR HN . 17540 1 158 . 1 1 19 19 TYR HA H 1 4.467 0.000 . 1 . . . . 188 TYR HA . 17540 1 159 . 1 1 19 19 TYR HB2 H 1 2.424 0.005 . 2 . . . . 188 TYR HB2 . 17540 1 160 . 1 1 19 19 TYR HB3 H 1 2.152 0.003 . 2 . . . . 188 TYR HB3 . 17540 1 161 . 1 1 19 19 TYR HD2 H 1 6.513 0.000 . 3 . . . . 188 TYR HD2 . 17540 1 162 . 1 1 19 19 TYR HE2 H 1 6.102 0.003 . 3 . . . . 188 TYR HE2 . 17540 1 163 . 1 1 19 19 TYR CA C 13 53.305 0.097 . 1 . . . . 188 TYR CA . 17540 1 164 . 1 1 19 19 TYR CB C 13 37.297 0.097 . 1 . . . . 188 TYR CB . 17540 1 165 . 1 1 19 19 TYR N N 15 120.212 0.000 . 1 . . . . 188 TYR N . 17540 1 166 . 1 1 20 20 PHE H H 1 8.851 0.001 . 1 . . . . 189 PHE HN . 17540 1 167 . 1 1 20 20 PHE HA H 1 5.102 0.000 . 1 . . . . 189 PHE HA . 17540 1 168 . 1 1 20 20 PHE HB2 H 1 2.975 0.000 . 2 . . . . 189 PHE HB2 . 17540 1 169 . 1 1 20 20 PHE HB3 H 1 2.849 0.002 . 2 . . . . 189 PHE HB3 . 17540 1 170 . 1 1 20 20 PHE HD2 H 1 6.799 0.000 . 3 . . . . 189 PHE HD2 . 17540 1 171 . 1 1 20 20 PHE HE2 H 1 7.005 0.001 . 3 . . . . 189 PHE HE2 . 17540 1 172 . 1 1 20 20 PHE HZ H 1 7.203 0.002 . 1 . . . . 189 PHE HZ . 17540 1 173 . 1 1 20 20 PHE CA C 13 54.899 0.065 . 1 . . . . 189 PHE CA . 17540 1 174 . 1 1 20 20 PHE CB C 13 39.216 0.000 . 1 . . . . 189 PHE CB . 17540 1 175 . 1 1 20 20 PHE N N 15 115.961 0.000 . 1 . . . . 189 PHE N . 17540 1 176 . 1 1 21 21 LEU H H 1 9.285 0.002 . 1 . . . . 190 LEU HN . 17540 1 177 . 1 1 21 21 LEU HA H 1 4.531 0.000 . 1 . . . . 190 LEU HA . 17540 1 178 . 1 1 21 21 LEU HB2 H 1 1.082 0.000 . 2 . . . . 190 LEU HB2 . 17540 1 179 . 1 1 21 21 LEU HB3 H 1 1.055 0.000 . 2 . . . . 190 LEU HB3 . 17540 1 180 . 1 1 21 21 LEU HG H 1 0.885 0.000 . 1 . . . . 190 LEU HG . 17540 1 181 . 1 1 21 21 LEU HD11 H 1 0.495 0.000 . 2 . . . . 190 LEU HD12 . 17540 1 182 . 1 1 21 21 LEU HD12 H 1 0.495 0.000 . 2 . . . . 190 LEU HD12 . 17540 1 183 . 1 1 21 21 LEU HD13 H 1 0.495 0.000 . 2 . . . . 190 LEU HD12 . 17540 1 184 . 1 1 21 21 LEU HD21 H 1 0.391 0.000 . 2 . . . . 190 LEU HD22 . 17540 1 185 . 1 1 21 21 LEU HD22 H 1 0.391 0.000 . 2 . . . . 190 LEU HD22 . 17540 1 186 . 1 1 21 21 LEU HD23 H 1 0.391 0.000 . 2 . . . . 190 LEU HD22 . 17540 1 187 . 1 1 21 21 LEU CA C 13 58.153 0.000 . 1 . . . . 190 LEU CA . 17540 1 188 . 1 1 21 21 LEU CB C 13 39.802 0.000 . 1 . . . . 190 LEU CB . 17540 1 189 . 1 1 21 21 LEU N N 15 123.131 0.000 . 1 . . . . 190 LEU N . 17540 1 190 . 1 1 22 22 ASN H H 1 8.273 0.000 . 1 . . . . 191 ASN HN . 17540 1 191 . 1 1 22 22 ASN HA H 1 3.691 0.000 . 1 . . . . 191 ASN HA . 17540 1 192 . 1 1 22 22 ASN HB2 H 1 2.361 0.000 . 2 . . . . 191 ASN HB2 . 17540 1 193 . 1 1 22 22 ASN HB3 H 1 0.019 0.000 . 2 . . . . 191 ASN HB3 . 17540 1 194 . 1 1 22 22 ASN HD21 H 1 6.436 0.000 . 2 . . . . 191 ASN HD21 . 17540 1 195 . 1 1 22 22 ASN HD22 H 1 5.636 0.000 . 2 . . . . 191 ASN HD22 . 17540 1 196 . 1 1 22 22 ASN N N 15 124.516 0.000 . 1 . . . . 191 ASN N . 17540 1 197 . 1 1 23 23 HIS H H 1 8.502 0.000 . 1 . . . . 192 HIS HN . 17540 1 198 . 1 1 23 23 HIS HA H 1 4.076 0.000 . 1 . . . . 192 HIS HA . 17540 1 199 . 1 1 23 23 HIS HB2 H 1 2.859 0.000 . 2 . . . . 192 HIS HB2 . 17540 1 200 . 1 1 23 23 HIS HD1 H 1 6.592 0.000 . 1 . . . . 192 HIS HD1 . 17540 1 201 . 1 1 23 23 HIS HE1 H 1 7.525 0.000 . 1 . . . . 192 HIS HE1 . 17540 1 202 . 1 1 24 24 ILE H H 1 8.024 0.000 . 1 . . . . 193 ILE HN . 17540 1 203 . 1 1 24 24 ILE HA H 1 3.611 0.000 . 1 . . . . 193 ILE HA . 17540 1 204 . 1 1 24 24 ILE HB H 1 1.780 0.000 . 1 . . . . 193 ILE HB . 17540 1 205 . 1 1 24 24 ILE HG21 H 1 1.303 0.000 . 1 . . . . 193 ILE HG21 . 17540 1 206 . 1 1 24 24 ILE HG22 H 1 0.969 0.000 . 1 . . . . 193 ILE HG22 . 17540 1 207 . 1 1 24 24 ILE HG23 H 1 0.627 0.000 . 1 . . . . 193 ILE HG22 . 17540 1 208 . 1 1 24 24 ILE HD11 H 1 0.965 0.000 . 1 . . . . 193 ILE HD12 . 17540 1 209 . 1 1 24 24 ILE HD12 H 1 0.965 0.000 . 1 . . . . 193 ILE HD12 . 17540 1 210 . 1 1 24 24 ILE HD13 H 1 0.965 0.000 . 1 . . . . 193 ILE HD12 . 17540 1 211 . 1 1 24 24 ILE CA C 13 60.821 0.000 . 1 . . . . 193 ILE CA . 17540 1 212 . 1 1 24 24 ILE CB C 13 34.205 0.000 . 1 . . . . 193 ILE CB . 17540 1 213 . 1 1 25 25 ASP H H 1 6.873 0.000 . 1 . . . . 194 ASP HN . 17540 1 214 . 1 1 25 25 ASP HA H 1 4.352 0.000 . 1 . . . . 194 ASP HA . 17540 1 215 . 1 1 25 25 ASP HB2 H 1 2.345 0.005 . 2 . . . . 194 ASP HB2 . 17540 1 216 . 1 1 25 25 ASP HB3 H 1 2.188 0.004 . 2 . . . . 194 ASP HB3 . 17540 1 217 . 1 1 25 25 ASP CA C 13 50.507 0.162 . 1 . . . . 194 ASP CA . 17540 1 218 . 1 1 25 25 ASP CB C 13 38.760 0.066 . 1 . . . . 194 ASP CB . 17540 1 219 . 1 1 25 25 ASP N N 15 116.653 0.000 . 1 . . . . 194 ASP N . 17540 1 220 . 1 1 26 26 GLN H H 1 7.575 0.000 . 1 . . . . 195 GLN HN . 17540 1 221 . 1 1 26 26 GLN HA H 1 3.620 0.001 . 1 . . . . 195 GLN HA . 17540 1 222 . 1 1 26 26 GLN HB2 H 1 1.985 0.004 . 2 . . . . 195 GLN HB2 . 17540 1 223 . 1 1 26 26 GLN HG2 H 1 2.078 0.000 . 2 . . . . 195 GLN HG2 . 17540 1 224 . 1 1 26 26 GLN HE21 H 1 7.380 0.000 . 2 . . . . 195 GLN HE21 . 17540 1 225 . 1 1 26 26 GLN HE22 H 1 6.671 0.000 . 2 . . . . 195 GLN HE22 . 17540 1 226 . 1 1 26 26 GLN CA C 13 53.955 0.163 . 1 . . . . 195 GLN CA . 17540 1 227 . 1 1 26 26 GLN CB C 13 21.841 0.260 . 1 . . . . 195 GLN CB . 17540 1 228 . 1 1 26 26 GLN N N 15 115.219 0.000 . 1 . . . . 195 GLN N . 17540 1 229 . 1 1 27 27 THR H H 1 7.632 0.003 . 1 . . . . 196 THR HN . 17540 1 230 . 1 1 27 27 THR HA H 1 4.413 0.003 . 1 . . . . 196 THR HA . 17540 1 231 . 1 1 27 27 THR HB H 1 3.930 0.001 . 1 . . . . 196 THR HB . 17540 1 232 . 1 1 27 27 THR HG21 H 1 0.865 0.003 . 1 . . . . 196 THR HG22 . 17540 1 233 . 1 1 27 27 THR HG22 H 1 0.865 0.003 . 1 . . . . 196 THR HG22 . 17540 1 234 . 1 1 27 27 THR HG23 H 1 0.865 0.003 . 1 . . . . 196 THR HG22 . 17540 1 235 . 1 1 27 27 THR CA C 13 56.981 0.000 . 1 . . . . 196 THR CA . 17540 1 236 . 1 1 27 27 THR CB C 13 70.290 0.032 . 1 . . . . 196 THR CB . 17540 1 237 . 1 1 27 27 THR N N 15 108.818 0.000 . 1 . . . . 196 THR N . 17540 1 238 . 1 1 28 28 THR H H 1 8.056 0.000 . 1 . . . . 197 THR HN . 17540 1 239 . 1 1 28 28 THR HA H 1 5.298 0.000 . 1 . . . . 197 THR HA . 17540 1 240 . 1 1 28 28 THR HB H 1 3.747 0.000 . 1 . . . . 197 THR HB . 17540 1 241 . 1 1 28 28 THR HG21 H 1 0.897 0.000 . 1 . . . . 197 THR HG22 . 17540 1 242 . 1 1 28 28 THR HG22 H 1 0.897 0.000 . 1 . . . . 197 THR HG22 . 17540 1 243 . 1 1 28 28 THR HG23 H 1 0.897 0.000 . 1 . . . . 197 THR HG22 . 17540 1 244 . 1 1 28 28 THR CA C 13 56.851 0.000 . 1 . . . . 197 THR CA . 17540 1 245 . 1 1 28 28 THR CB C 13 70.029 0.163 . 1 . . . . 197 THR CB . 17540 1 246 . 1 1 28 28 THR N N 15 108.934 0.000 . 1 . . . . 197 THR N . 17540 1 247 . 1 1 29 29 THR H H 1 9.007 0.000 . 1 . . . . 198 THR HN . 17540 1 248 . 1 1 29 29 THR HA H 1 4.633 0.000 . 1 . . . . 198 THR HA . 17540 1 249 . 1 1 29 29 THR HB H 1 4.528 0.000 . 1 . . . . 198 THR HB . 17540 1 250 . 1 1 29 29 THR HG21 H 1 1.361 0.000 . 1 . . . . 198 THR HG22 . 17540 1 251 . 1 1 29 29 THR HG22 H 1 1.361 0.000 . 1 . . . . 198 THR HG22 . 17540 1 252 . 1 1 29 29 THR HG23 H 1 1.361 0.000 . 1 . . . . 198 THR HG22 . 17540 1 253 . 1 1 29 29 THR CA C 13 56.981 0.130 . 1 . . . . 198 THR CA . 17540 1 254 . 1 1 29 29 THR CB C 13 66.514 0.032 . 1 . . . . 198 THR CB . 17540 1 255 . 1 1 29 29 THR N N 15 113.003 0.000 . 1 . . . . 198 THR N . 17540 1 256 . 1 1 30 30 TRP H H 1 8.685 0.000 . 1 . . . . 199 TRP HN . 17540 1 257 . 1 1 30 30 TRP HA H 1 4.886 0.000 . 1 . . . . 199 TRP HA . 17540 1 258 . 1 1 30 30 TRP HB2 H 1 3.476 0.000 . 2 . . . . 199 TRP HB2 . 17540 1 259 . 1 1 30 30 TRP HB3 H 1 2.987 0.000 . 2 . . . . 199 TRP HB3 . 17540 1 260 . 1 1 30 30 TRP HD1 H 1 7.185 0.008 . 1 . . . . 199 TRP HD1 . 17540 1 261 . 1 1 30 30 TRP HE1 H 1 10.046 0.000 . 1 . . . . 199 TRP HE1 . 17540 1 262 . 1 1 30 30 TRP HE3 H 1 7.953 0.000 . 1 . . . . 199 TRP HE3 . 17540 1 263 . 1 1 30 30 TRP HZ2 H 1 7.146 0.000 . 1 . . . . 199 TRP HZ2 . 17540 1 264 . 1 1 30 30 TRP HZ3 H 1 6.664 0.000 . 1 . . . . 199 TRP HZ3 . 17540 1 265 . 1 1 30 30 TRP HH2 H 1 6.796 0.000 . 1 . . . . 199 TRP HH2 . 17540 1 266 . 1 1 30 30 TRP CA C 13 55.485 0.000 . 1 . . . . 199 TRP CA . 17540 1 267 . 1 1 30 30 TRP CB C 13 28.902 0.033 . 1 . . . . 199 TRP CB . 17540 1 268 . 1 1 30 30 TRP N N 15 125.589 0.000 . 1 . . . . 199 TRP N . 17540 1 269 . 1 1 31 31 GLN H H 1 8.453 0.000 . 1 . . . . 200 GLN HN . 17540 1 270 . 1 1 31 31 GLN HA H 1 4.017 0.000 . 1 . . . . 200 GLN HA . 17540 1 271 . 1 1 31 31 GLN HB2 H 1 1.893 0.000 . 2 . . . . 200 GLN HB2 . 17540 1 272 . 1 1 31 31 GLN HB3 H 1 1.813 0.000 . 2 . . . . 200 GLN HB3 . 17540 1 273 . 1 1 31 31 GLN HG2 H 1 2.064 0.000 . 2 . . . . 200 GLN HG2 . 17540 1 274 . 1 1 31 31 GLN HG3 H 1 1.954 0.000 . 2 . . . . 200 GLN HG3 . 17540 1 275 . 1 1 31 31 GLN HE21 H 1 7.004 0.000 . 2 . . . . 200 GLN HE21 . 17540 1 276 . 1 1 31 31 GLN HE22 H 1 6.802 0.000 . 2 . . . . 200 GLN HE22 . 17540 1 277 . 1 1 31 31 GLN CB C 13 40.452 13.406 . 1 . . . . 200 GLN CB . 17540 1 278 . 1 1 31 31 GLN N N 15 119.992 0.000 . 1 . . . . 200 GLN N . 17540 1 279 . 1 1 32 32 ASP H H 1 8.417 0.000 . 1 . . . . 201 ASP HN . 17540 1 280 . 1 1 32 32 ASP HA H 1 2.364 0.000 . 1 . . . . 201 ASP HA . 17540 1 281 . 1 1 32 32 ASP HB2 H 1 2.061 0.000 . 2 . . . . 201 ASP HB2 . 17540 1 282 . 1 1 32 32 ASP HB3 H 1 1.963 0.000 . 2 . . . . 201 ASP HB3 . 17540 1 283 . 1 1 32 32 ASP CA C 13 51.320 0.000 . 1 . . . . 201 ASP CA . 17540 1 284 . 1 1 32 32 ASP CB C 13 35.897 0.000 . 1 . . . . 201 ASP CB . 17540 1 285 . 1 1 32 32 ASP N N 15 119.992 0.000 . 1 . . . . 201 ASP N . 17540 1 286 . 1 1 33 33 PRO HA H 1 3.786 0.003 . 1 . . . . 202 PRO HA . 17540 1 287 . 1 1 33 33 PRO HB2 H 1 0.335 0.007 . 2 . . . . 202 PRO HB2 . 17540 1 288 . 1 1 33 33 PRO HB3 H 1 0.124 0.000 . 2 . . . . 202 PRO HB3 . 17540 1 289 . 1 1 33 33 PRO HG2 H 1 0.647 0.000 . 2 . . . . 202 PRO HG2 . 17540 1 290 . 1 1 33 33 PRO HG3 H 1 0.583 0.001 . 2 . . . . 202 PRO HG3 . 17540 1 291 . 1 1 33 33 PRO HD2 H 1 2.372 0.000 . 2 . . . . 202 PRO HD2 . 17540 1 292 . 1 1 33 33 PRO HD3 H 1 2.249 0.000 . 2 . . . . 202 PRO HD3 . 17540 1 293 . 1 1 33 33 PRO CA C 13 59.975 0.000 . 1 . . . . 202 PRO CA . 17540 1 294 . 1 1 33 33 PRO CB C 13 30.106 0.000 . 1 . . . . 202 PRO CB . 17540 1 295 . 1 1 34 34 ARG H H 1 8.351 0.000 . 1 . . . . 203 ARG HN . 17540 1 296 . 1 1 34 34 ARG HA H 1 3.718 0.000 . 1 . . . . 203 ARG HA . 17540 1 297 . 1 1 34 34 ARG HB2 H 1 1.614 0.002 . 2 . . . . 203 ARG HB2 . 17540 1 298 . 1 1 34 34 ARG HB3 H 1 1.553 0.000 . 2 . . . . 203 ARG HB3 . 17540 1 299 . 1 1 34 34 ARG HG2 H 1 1.473 0.000 . 2 . . . . 203 ARG HG2 . 17540 1 300 . 1 1 34 34 ARG HG3 H 1 0.971 0.000 . 2 . . . . 203 ARG HG3 . 17540 1 301 . 1 1 34 34 ARG HD2 H 1 2.764 0.004 . 2 . . . . 203 ARG HD2 . 17540 1 302 . 1 1 34 34 ARG HD3 H 1 2.478 0.005 . 2 . . . . 203 ARG HD3 . 17540 1 303 . 1 1 34 34 ARG HE H 1 8.739 0.000 . 1 . . . . 203 ARG HE . 17540 1 304 . 1 1 34 34 ARG CA C 13 53.337 0.000 . 1 . . . . 203 ARG CA . 17540 1 305 . 1 1 34 34 ARG CB C 13 26.592 0.000 . 1 . . . . 203 ARG CB . 17540 1 306 . 1 1 34 34 ARG N N 15 124.821 0.000 . 1 . . . . 203 ARG N . 17540 1 307 . 1 1 35 35 LYS H H 1 6.954 0.000 . 1 . . . . 204 LYS HN . 17540 1 308 . 1 1 35 35 LYS HA H 1 3.735 0.000 . 1 . . . . 204 LYS HA . 17540 1 309 . 1 1 35 35 LYS HB2 H 1 1.535 0.000 . 2 . . . . 204 LYS HB2 . 17540 1 310 . 1 1 35 35 LYS HG2 H 1 1.370 0.000 . 2 . . . . 204 LYS HG2 . 17540 1 311 . 1 1 35 35 LYS HD2 H 1 1.065 0.000 . 2 . . . . 204 LYS HD2 . 17540 1 312 . 1 1 35 35 LYS CA C 13 55.420 0.000 . 1 . . . . 204 LYS CA . 17540 1 313 . 1 1 35 35 LYS CB C 13 29.780 0.000 . 1 . . . . 204 LYS CB . 17540 1 314 . 1 1 36 36 ALA H H 1 7.594 0.000 . 1 . . . . 205 ALA HN . 17540 1 315 . 1 1 36 36 ALA HA H 1 3.762 0.000 . 1 . . . . 205 ALA HA . 17540 1 316 . 1 1 36 36 ALA HB1 H 1 0.487 0.000 . 1 . . . . 205 ALA HB2 . 17540 1 317 . 1 1 36 36 ALA HB2 H 1 0.487 0.000 . 1 . . . . 205 ALA HB2 . 17540 1 318 . 1 1 36 36 ALA HB3 H 1 0.487 0.000 . 1 . . . . 205 ALA HB2 . 17540 1 319 . 1 1 36 36 ALA CA C 13 50.799 0.130 . 1 . . . . 205 ALA CA . 17540 1 320 . 1 1 36 36 ALA CB C 13 16.180 0.000 . 1 . . . . 205 ALA CB . 17540 1 321 . 1 1 36 36 ALA N N 15 122.425 0.000 . 1 . . . . 205 ALA N . 17540 1 stop_ save_