data_17539 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17539 _Entry.Title ; Structure of first WW domain of human YAP in complex with a human Smad1 doubly-phosphorylated 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 first WW domain of human YAP in complex with a human Smad1 doubly-phosphorilated 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. . 17539 2 Eric Aragon . . . 17539 3 Nina Goerner . . . 17539 4 Alexia-Ileana Zaromytidou . . . 17539 5 Qiaoran Xi . . . 17539 6 Albert Escobedo . . . 17539 7 Joan Massague . . . 17539 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' . 17539 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CDK . 17539 'signal transduction' . 17539 SMAD . 17539 YAP . 17539 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17539 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 229 17539 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 . 17539 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' 17539 BMRB 17540 'first domain of human Yap in complex with a human Smad1 derived peptide' 17539 PDB 2LAX 'BMRB Entry Tracking System' 17539 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17539 _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 . . . 17539 1 2 Nina Goerner . . . 17539 1 3 Alexia-Ileana Zaromytidou . . . 17539 1 4 Qiaoran Xi . . . 17539 1 5 Albert Escobedo . . . 17539 1 6 Joan Massague . . . 17539 1 7 Maria Macias . J. . 17539 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17539 _Assembly.ID 1 _Assembly.Name 'first WW domain of human YAP in complex with a human Smad1 doubly-phosphorilated 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 'first WW domain of human YAP' 1 $NEDD4LWW3 A . yes native no no . . . 17539 1 2 'Smad1 doubly-phosphorilated derived peptide' 2 $SMAD3 B . no native no no . . . 17539 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NEDD4LWW3 _Entity.Sf_category entity _Entity.Sf_framecode NEDD4LWW3 _Entity.Entry_ID 17539 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'first WW domain of 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 ; GAMEDVPLPAGWEMAKTSSG QRYFLNHIDQTTTWQDPRKA ; _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 40 _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 17540 . "human Yap" . . . . . 90.00 36 100.00 100.00 8.53e-18 . . . . 17539 1 2 no BMRB 18499 . YAPWW1 . . . . . 90.00 36 100.00 100.00 8.53e-18 . . . . 17539 1 3 no PDB 1K9Q . "Yap65 Ww Domain Complexed To N-(N-Octyl)-Gpppy-Nh2" . . . . . 90.00 40 97.22 100.00 2.84e-17 . . . . 17539 1 4 no PDB 1K9R . "Yap65 Ww Domain Complexed To Acetyl-Plppy" . . . . . 90.00 40 97.22 100.00 2.84e-17 . . . . 17539 1 5 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 6.64e-21 . . . . 17539 1 6 no PDB 2LAY . "Structure Of The First Ww Domain Of Human Yap In Complex With A Phosphorylated Human Smad1 Derived Peptide" . . . . . 90.00 36 100.00 100.00 8.53e-18 . . . . 17539 1 7 no PDB 2LTW . "Yap Ww1 In Complex With A Smad7 Derived Peptide" . . . . . 90.00 36 100.00 100.00 8.53e-18 . . . . 17539 1 8 no PDB 4REX . "Crystal Structure Of The First Ww Domain Of Human Yap2 Isoform" . . . . . 92.50 49 97.30 100.00 4.99e-18 . . . . 17539 1 9 no DBJ BAJ41471 . "yes-associated protein beta [Homo sapiens]" . . . . . 92.50 466 97.30 100.00 6.70e-17 . . . . 17539 1 10 no EMBL CAA56672 . "YAP65 (Yes-associated protein of 65kDa MW) [Homo sapiens]" . . . . . 92.50 454 97.30 100.00 7.34e-17 . . . . 17539 1 11 no GB EAW67012 . "Yes-associated protein 1, 65kDa, isoform CRA_b [Homo sapiens]" . . . . . 92.50 454 97.30 100.00 7.34e-17 . . . . 17539 1 12 no GB EAW67014 . "Yes-associated protein 1, 65kDa, isoform CRA_b [Homo sapiens]" . . . . . 92.50 454 97.30 100.00 7.34e-17 . . . . 17539 1 13 no REF NP_001269026 . "yorkie homolog isoform 6 [Homo sapiens]" . . . . . 92.50 466 97.30 100.00 6.70e-17 . . . . 17539 1 14 no REF NP_001269027 . "transcriptional coactivator YAP1 isoform 5 [Homo sapiens]" . . . . . 92.50 454 97.30 100.00 7.34e-17 . . . . 17539 1 15 no REF NP_001269028 . "yorkie homolog isoform 7 [Homo sapiens]" . . . . . 92.50 470 97.30 100.00 6.71e-17 . . . . 17539 1 16 no REF NP_006097 . "yorkie homolog isoform 2 [Homo sapiens]" . . . . . 92.50 450 97.30 100.00 6.54e-17 . . . . 17539 1 17 no REF XP_002799821 . "PREDICTED: 65 kDa Yes-associated protein-like isoform 3 [Macaca mulatta]" . . . . . 92.50 454 97.30 100.00 6.91e-17 . . . . 17539 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 1 166 GLY . 17539 1 2 167 ALA . 17539 1 3 168 MET . 17539 1 4 169 GLU . 17539 1 5 170 ASP . 17539 1 6 171 VAL . 17539 1 7 172 PRO . 17539 1 8 173 LEU . 17539 1 9 174 PRO . 17539 1 10 175 ALA . 17539 1 11 176 GLY . 17539 1 12 177 TRP . 17539 1 13 178 GLU . 17539 1 14 179 MET . 17539 1 15 180 ALA . 17539 1 16 181 LYS . 17539 1 17 182 THR . 17539 1 18 183 SER . 17539 1 19 184 SER . 17539 1 20 185 GLY . 17539 1 21 186 GLN . 17539 1 22 187 ARG . 17539 1 23 188 TYR . 17539 1 24 189 PHE . 17539 1 25 190 LEU . 17539 1 26 191 ASN . 17539 1 27 192 HIS . 17539 1 28 193 ILE . 17539 1 29 194 ASP . 17539 1 30 195 GLN . 17539 1 31 196 THR . 17539 1 32 197 THR . 17539 1 33 198 THR . 17539 1 34 199 TRP . 17539 1 35 200 GLN . 17539 1 36 201 ASP . 17539 1 37 202 PRO . 17539 1 38 203 ARG . 17539 1 39 204 LYS . 17539 1 40 205 ALA . 17539 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 17539 1 . ALA 2 2 17539 1 . MET 3 3 17539 1 . GLU 4 4 17539 1 . ASP 5 5 17539 1 . VAL 6 6 17539 1 . PRO 7 7 17539 1 . LEU 8 8 17539 1 . PRO 9 9 17539 1 . ALA 10 10 17539 1 . GLY 11 11 17539 1 . TRP 12 12 17539 1 . GLU 13 13 17539 1 . MET 14 14 17539 1 . ALA 15 15 17539 1 . LYS 16 16 17539 1 . THR 17 17 17539 1 . SER 18 18 17539 1 . SER 19 19 17539 1 . GLY 20 20 17539 1 . GLN 21 21 17539 1 . ARG 22 22 17539 1 . TYR 23 23 17539 1 . PHE 24 24 17539 1 . LEU 25 25 17539 1 . ASN 26 26 17539 1 . HIS 27 27 17539 1 . ILE 28 28 17539 1 . ASP 29 29 17539 1 . GLN 30 30 17539 1 . THR 31 31 17539 1 . THR 32 32 17539 1 . THR 33 33 17539 1 . TRP 34 34 17539 1 . GLN 35 35 17539 1 . ASP 36 36 17539 1 . PRO 37 37 17539 1 . ARG 38 38 17539 1 . LYS 39 39 17539 1 . ALA 40 40 17539 1 stop_ save_ save_SMAD3 _Entity.Sf_category entity _Entity.Sf_framecode SMAD3 _Entity.Entry_ID 17539 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Smad1 doubly-phosphorilated 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 SXYPHXPTS _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 1136.976 _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 . 17539 2 2 . TPO . 17539 2 3 . TYR . 17539 2 4 . PRO . 17539 2 5 . HIS . 17539 2 6 . SEP . 17539 2 7 . PRO . 17539 2 8 . THR . 17539 2 9 . SER . 17539 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 17539 2 . TPO 2 2 17539 2 . TYR 3 3 17539 2 . PRO 4 4 17539 2 . HIS 5 5 17539 2 . SEP 6 6 17539 2 . PRO 7 7 17539 2 . THR 8 8 17539 2 . SER 9 9 17539 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 17539 _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 . . . . . . . . . . . . . . . . . . . . . 17539 1 2 2 $SMAD3 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17539 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 17539 _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 . . . . . . 17539 1 2 2 $SMAD3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17539 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 17539 _Chem_comp.ID TPO _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMO _Chem_comp.Processing_site PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Apr 13 15:31:49 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17539 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17539 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 17539 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 17539 TPO InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1/f/h6,8-9H InChI InChI 1.02b 17539 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 17539 TPO USRGIUJOYOXOQJ-RUFMBQDXDB InChIKey InChI 1.02b 17539 TPO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17539 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 17539 TPO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 17539 TPO CA . CA . . C . . S 0 . . . . no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 17539 TPO CB . CB . . C . . R 0 . . . . no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 17539 TPO CG2 . CG2 . . C . . N 0 . . . . no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 17539 TPO OG1 . OG1 . . O . . N 0 . . . . no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 17539 TPO P . P . . P . . N 0 . . . . no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 17539 TPO O1P . O1P . . O . . N 0 . . . . no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 17539 TPO O2P . O2P . . O . . N 0 . . . . no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 17539 TPO O3P . O3P . . O . . N 0 . . . . no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 17539 TPO C . C . . C . . N 0 . . . . no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 17539 TPO O . O . . O . . N 0 . . . . no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 17539 TPO OXT . OXT . . O . . N 0 . . . . no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 17539 TPO H . H . . H . . N 0 . . . . no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 17539 TPO H2 . H2 . . H . . N 0 . . . . no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 17539 TPO HA . HA . . H . . N 0 . . . . no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 17539 TPO HB . HB . . H . . N 0 . . . . no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 17539 TPO HG21 . HG21 . . H . . N 0 . . . . no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 17539 TPO HG22 . HG22 . . H . . N 0 . . . . no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 17539 TPO HG23 . HG23 . . H . . N 0 . . . . no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 17539 TPO HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 17539 TPO HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 17539 TPO HXT . HXT . . H . . N 0 . . . . no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 17539 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 17539 TPO 2 . SING N H no N 2 . 17539 TPO 3 . SING N H2 no N 3 . 17539 TPO 4 . SING CA CB no N 4 . 17539 TPO 5 . SING CA C no N 5 . 17539 TPO 6 . SING CA HA no N 6 . 17539 TPO 7 . SING CB CG2 no N 7 . 17539 TPO 8 . SING CB OG1 no N 8 . 17539 TPO 9 . SING CB HB no N 9 . 17539 TPO 10 . SING CG2 HG21 no N 10 . 17539 TPO 11 . SING CG2 HG22 no N 11 . 17539 TPO 12 . SING CG2 HG23 no N 12 . 17539 TPO 13 . SING OG1 P no N 13 . 17539 TPO 14 . DOUB P O1P no N 14 . 17539 TPO 15 . SING P O2P no N 15 . 17539 TPO 16 . SING P O3P no N 16 . 17539 TPO 17 . SING O2P HOP2 no N 17 . 17539 TPO 18 . SING O3P HOP3 no N 18 . 17539 TPO 19 . DOUB C O no N 19 . 17539 TPO 20 . SING C OXT no N 20 . 17539 TPO 21 . SING OXT HXT no N 21 . 17539 TPO stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 17539 _Chem_comp.ID SEP _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Apr 13 15:33:49 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-BELXJFMLDC InChIKey InChI 1.02b 17539 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17539 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17539 SEP InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H InChI InChI 1.02b 17539 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 17539 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 17539 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 17539 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17539 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 17539 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 17539 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 17539 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 17539 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 17539 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 17539 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 17539 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 17539 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 17539 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 17539 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 17539 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 17539 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 17539 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 17539 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 17539 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 17539 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 17539 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 17539 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 17539 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 17539 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 17539 SEP 2 . SING N H no N 2 . 17539 SEP 3 . SING N H2 no N 3 . 17539 SEP 4 . SING CA CB no N 4 . 17539 SEP 5 . SING CA C no N 5 . 17539 SEP 6 . SING CA HA no N 6 . 17539 SEP 7 . SING CB OG no N 7 . 17539 SEP 8 . SING CB HB2 no N 8 . 17539 SEP 9 . SING CB HB3 no N 9 . 17539 SEP 10 . SING OG P no N 10 . 17539 SEP 11 . DOUB C O no N 11 . 17539 SEP 12 . SING C OXT no N 12 . 17539 SEP 13 . SING OXT HXT no N 13 . 17539 SEP 14 . DOUB P O1P no N 14 . 17539 SEP 15 . SING P O2P no N 15 . 17539 SEP 16 . SING P O3P no N 16 . 17539 SEP 17 . SING O2P HOP2 no N 17 . 17539 SEP 18 . SING O3P HOP3 no N 18 . 17539 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Sample.Sf_category sample _Sample.Sf_framecode H _Sample.Entry_ID 17539 _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 . . . . 17539 1 2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17539 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17539 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17539 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17539 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17539 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17539 1 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 17539 _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 . . . . 17539 2 2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17539 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17539 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17539 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17539 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17539 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17539 2 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 17539 _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 . . . . 17539 3 2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17539 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17539 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17539 3 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17539 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17539 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17539 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 17539 _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 17539 1 pH 7 . pH 17539 1 pressure 1 . atm 17539 1 temperature 285 . K 17539 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17539 _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' . . 17539 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17539 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17539 _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.' . . 17539 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17539 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17539 _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' . . 17539 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17539 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17539 _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' . . 17539 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17539 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 17539 _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 17539 _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 . . . 17539 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 17539 _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 . . . . . . . . . . . . . . . . 17539 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17539 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17539 1 4 '3D HNCACB' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17539 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17539 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 17539 _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 . . . . . . . . . 17539 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17539 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17539 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 17539 _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' . . . 17539 1 2 '2D 1H-1H TOCSY' . . . 17539 1 5 '2D 1H-15N HSQC' . . . 17539 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 ASP H H 1 7.934 0.000 . 1 . . . A 170 ASP H . 17539 1 2 . 1 1 5 5 ASP HA H 1 4.222 0.000 . 1 . . . A 170 ASP HA . 17539 1 3 . 1 1 5 5 ASP HB2 H 1 2.513 0.000 . 2 . . . A 170 ASP HB2 . 17539 1 4 . 1 1 5 5 ASP HB3 H 1 2.376 0.000 . 2 . . . A 170 ASP HB3 . 17539 1 5 . 1 1 6 6 VAL H H 1 7.178 0.000 . 1 . . . A 171 VAL H . 17539 1 6 . 1 1 6 6 VAL HA H 1 4.021 0.000 . 1 . . . A 171 VAL HA . 17539 1 7 . 1 1 6 6 VAL HB H 1 1.779 0.000 . 1 . . . A 171 VAL HB . 17539 1 8 . 1 1 6 6 VAL HG11 H 1 0.776 0.000 . 2 . . . A 171 VAL HG12 . 17539 1 9 . 1 1 6 6 VAL HG12 H 1 0.776 0.000 . 2 . . . A 171 VAL HG12 . 17539 1 10 . 1 1 6 6 VAL HG13 H 1 0.776 0.000 . 2 . . . A 171 VAL HG12 . 17539 1 11 . 1 1 6 6 VAL HG21 H 1 0.753 0.004 . 2 . . . A 171 VAL HG22 . 17539 1 12 . 1 1 6 6 VAL HG22 H 1 0.753 0.004 . 2 . . . A 171 VAL HG22 . 17539 1 13 . 1 1 6 6 VAL HG23 H 1 0.753 0.004 . 2 . . . A 171 VAL HG22 . 17539 1 14 . 1 1 7 7 PRO HA H 1 4.134 0.000 . 1 . . . A 172 PRO HA . 17539 1 15 . 1 1 7 7 PRO HB2 H 1 1.764 0.004 . 2 . . . A 172 PRO HB2 . 17539 1 16 . 1 1 7 7 PRO HB3 H 1 1.617 0.004 . 2 . . . A 172 PRO HB3 . 17539 1 17 . 1 1 7 7 PRO HG2 H 1 2.099 0.001 . 2 . . . A 172 PRO HG2 . 17539 1 18 . 1 1 7 7 PRO HD2 H 1 3.797 0.000 . 2 . . . A 172 PRO HD2 . 17539 1 19 . 1 1 7 7 PRO HD3 H 1 3.435 0.000 . 2 . . . A 172 PRO HD3 . 17539 1 20 . 1 1 8 8 LEU H H 1 8.380 0.000 . 1 . . . A 173 LEU H . 17539 1 21 . 1 1 8 8 LEU HA H 1 4.008 0.000 . 1 . . . A 173 LEU HA . 17539 1 22 . 1 1 8 8 LEU HB2 H 1 1.620 0.000 . 2 . . . A 173 LEU HB2 . 17539 1 23 . 1 1 8 8 LEU HB3 H 1 1.555 0.000 . 2 . . . A 173 LEU HB3 . 17539 1 24 . 1 1 8 8 LEU HG H 1 1.285 0.000 . 1 . . . A 173 LEU HG . 17539 1 25 . 1 1 8 8 LEU HD11 H 1 0.907 0.001 . 2 . . . A 173 LEU HD12 . 17539 1 26 . 1 1 8 8 LEU HD12 H 1 0.907 0.001 . 2 . . . A 173 LEU HD12 . 17539 1 27 . 1 1 8 8 LEU HD13 H 1 0.907 0.001 . 2 . . . A 173 LEU HD12 . 17539 1 28 . 1 1 8 8 LEU HD21 H 1 0.667 0.001 . 2 . . . A 173 LEU HD22 . 17539 1 29 . 1 1 8 8 LEU HD22 H 1 0.667 0.001 . 2 . . . A 173 LEU HD22 . 17539 1 30 . 1 1 8 8 LEU HD23 H 1 0.667 0.001 . 2 . . . A 173 LEU HD22 . 17539 1 31 . 1 1 9 9 PRO HA H 1 4.270 0.000 . 1 . . . A 174 PRO HA . 17539 1 32 . 1 1 9 9 PRO HB2 H 1 1.365 0.000 . 2 . . . A 174 PRO HB2 . 17539 1 33 . 1 1 9 9 PRO HB3 H 1 1.292 0.000 . 2 . . . A 174 PRO HB3 . 17539 1 34 . 1 1 9 9 PRO HG2 H 1 1.772 0.000 . 2 . . . A 174 PRO HG2 . 17539 1 35 . 1 1 9 9 PRO HG3 H 1 1.620 0.000 . 2 . . . A 174 PRO HG3 . 17539 1 36 . 1 1 9 9 PRO HD2 H 1 3.147 0.000 . 2 . . . A 174 PRO HD2 . 17539 1 37 . 1 1 9 9 PRO HD3 H 1 2.694 0.001 . 2 . . . A 174 PRO HD3 . 17539 1 38 . 1 1 10 10 ALA H H 1 8.264 0.000 . 1 . . . A 175 ALA H . 17539 1 39 . 1 1 10 10 ALA HA H 1 3.986 0.000 . 1 . . . A 175 ALA HA . 17539 1 40 . 1 1 10 10 ALA HB1 H 1 1.209 0.000 . 1 . . . A 175 ALA HB2 . 17539 1 41 . 1 1 10 10 ALA HB2 H 1 1.209 0.000 . 1 . . . A 175 ALA HB2 . 17539 1 42 . 1 1 10 10 ALA HB3 H 1 1.209 0.000 . 1 . . . A 175 ALA HB2 . 17539 1 43 . 1 1 11 11 GLY H H 1 8.592 0.000 . 1 . . . A 176 GLY H . 17539 1 44 . 1 1 11 11 GLY HA2 H 1 3.389 0.000 . 2 . . . A 176 GLY HA2 . 17539 1 45 . 1 1 12 12 TRP H H 1 7.519 0.000 . 1 . . . A 177 TRP H . 17539 1 46 . 1 1 12 12 TRP HA H 1 5.507 0.000 . 1 . . . A 177 TRP HA . 17539 1 47 . 1 1 12 12 TRP HB2 H 1 3.089 0.001 . 2 . . . A 177 TRP HB2 . 17539 1 48 . 1 1 12 12 TRP HB3 H 1 2.862 0.001 . 2 . . . A 177 TRP HB3 . 17539 1 49 . 1 1 12 12 TRP HD1 H 1 6.869 0.000 . 1 . . . A 177 TRP HD1 . 17539 1 50 . 1 1 12 12 TRP HE1 H 1 10.225 0.000 . 1 . . . A 177 TRP HE1 . 17539 1 51 . 1 1 12 12 TRP HE3 H 1 6.651 0.003 . 1 . . . A 177 TRP HE3 . 17539 1 52 . 1 1 12 12 TRP HZ2 H 1 7.257 0.000 . 1 . . . A 177 TRP HZ2 . 17539 1 53 . 1 1 12 12 TRP HZ3 H 1 6.965 0.003 . 1 . . . A 177 TRP HZ3 . 17539 1 54 . 1 1 12 12 TRP HH2 H 1 7.202 0.003 . 1 . . . A 177 TRP HH2 . 17539 1 55 . 1 1 13 13 GLU H H 1 9.269 0.000 . 1 . . . A 178 GLU H . 17539 1 56 . 1 1 13 13 GLU HA H 1 4.527 0.000 . 1 . . . A 178 GLU HA . 17539 1 57 . 1 1 13 13 GLU HB2 H 1 1.958 0.000 . 2 . . . A 178 GLU HB2 . 17539 1 58 . 1 1 13 13 GLU HB3 H 1 1.855 0.000 . 2 . . . A 178 GLU HB3 . 17539 1 59 . 1 1 13 13 GLU HG2 H 1 2.178 0.000 . 2 . . . A 178 GLU HG2 . 17539 1 60 . 1 1 13 13 GLU HG3 H 1 2.028 0.000 . 2 . . . A 178 GLU HG3 . 17539 1 61 . 1 1 14 14 MET H H 1 8.833 0.000 . 1 . . . A 179 MET H . 17539 1 62 . 1 1 14 14 MET HA H 1 4.228 0.000 . 1 . . . A 179 MET HA . 17539 1 63 . 1 1 14 14 MET HB2 H 1 1.788 0.085 . 2 . . . A 179 MET HB2 . 17539 1 64 . 1 1 14 14 MET HB3 H 1 1.629 0.059 . 2 . . . A 179 MET HB3 . 17539 1 65 . 1 1 14 14 MET HG2 H 1 2.192 0.000 . 2 . . . A 179 MET HG2 . 17539 1 66 . 1 1 15 15 ALA H H 1 8.195 0.000 . 1 . . . A 180 ALA H . 17539 1 67 . 1 1 15 15 ALA HA H 1 4.150 0.000 . 1 . . . A 180 ALA HA . 17539 1 68 . 1 1 15 15 ALA HB1 H 1 0.336 0.000 . 1 . . . A 180 ALA HB2 . 17539 1 69 . 1 1 15 15 ALA HB2 H 1 0.336 0.000 . 1 . . . A 180 ALA HB2 . 17539 1 70 . 1 1 15 15 ALA HB3 H 1 0.336 0.000 . 1 . . . A 180 ALA HB2 . 17539 1 71 . 1 1 16 16 LYS H H 1 7.878 0.000 . 1 . . . A 181 LYS H . 17539 1 72 . 1 1 16 16 LYS HA H 1 5.245 0.007 . 1 . . . A 181 LYS HA . 17539 1 73 . 1 1 16 16 LYS HB2 H 1 1.344 0.006 . 2 . . . A 181 LYS HB2 . 17539 1 74 . 1 1 16 16 LYS HB3 H 1 1.367 0.000 . 2 . . . A 181 LYS HB3 . 17539 1 75 . 1 1 16 16 LYS HG2 H 1 1.424 0.009 . 2 . . . A 181 LYS HG2 . 17539 1 76 . 1 1 16 16 LYS HG3 H 1 0.961 0.000 . 2 . . . A 181 LYS HG3 . 17539 1 77 . 1 1 16 16 LYS HD2 H 1 1.089 0.000 . 2 . . . A 181 LYS HD2 . 17539 1 78 . 1 1 16 16 LYS HD3 H 1 0.963 0.003 . 2 . . . A 181 LYS HD3 . 17539 1 79 . 1 1 16 16 LYS HE2 H 1 2.641 0.000 . 2 . . . A 181 LYS HE2 . 17539 1 80 . 1 1 17 17 THR H H 1 9.008 0.000 . 1 . . . A 182 THR H . 17539 1 81 . 1 1 17 17 THR HA H 1 4.232 0.000 . 1 . . . A 182 THR HA . 17539 1 82 . 1 1 17 17 THR HG1 H 1 4.762 0.000 . 1 . . . A 182 THR HG1 . 17539 1 83 . 1 1 17 17 THR HG21 H 1 1.345 0.000 . 1 . . . A 182 THR HG22 . 17539 1 84 . 1 1 17 17 THR HG22 H 1 1.345 0.000 . 1 . . . A 182 THR HG22 . 17539 1 85 . 1 1 17 17 THR HG23 H 1 1.345 0.000 . 1 . . . A 182 THR HG22 . 17539 1 86 . 1 1 18 18 SER H H 1 8.473 0.000 . 1 . . . A 183 SER H . 17539 1 87 . 1 1 18 18 SER HA H 1 4.065 0.000 . 1 . . . A 183 SER HA . 17539 1 88 . 1 1 18 18 SER HB2 H 1 3.864 0.000 . 2 . . . A 183 SER HB2 . 17539 1 89 . 1 1 18 18 SER HB3 H 1 3.803 0.000 . 2 . . . A 183 SER HB3 . 17539 1 90 . 1 1 19 19 SER H H 1 7.975 0.000 . 1 . . . A 184 SER H . 17539 1 91 . 1 1 19 19 SER HA H 1 4.405 0.000 . 1 . . . A 184 SER HA . 17539 1 92 . 1 1 19 19 SER HB2 H 1 3.896 0.001 . 2 . . . A 184 SER HB2 . 17539 1 93 . 1 1 19 19 SER HB3 H 1 3.654 0.002 . 2 . . . A 184 SER HB3 . 17539 1 94 . 1 1 20 20 GLY H H 1 7.972 0.000 . 1 . . . A 185 GLY H . 17539 1 95 . 1 1 20 20 GLY HA2 H 1 3.382 0.000 . 2 . . . A 185 GLY HA2 . 17539 1 96 . 1 1 21 21 GLN H H 1 7.379 0.000 . 1 . . . A 186 GLN H . 17539 1 97 . 1 1 21 21 GLN HA H 1 4.221 0.000 . 1 . . . A 186 GLN HA . 17539 1 98 . 1 1 21 21 GLN HB2 H 1 2.093 0.001 . 2 . . . A 186 GLN HB2 . 17539 1 99 . 1 1 21 21 GLN HB3 H 1 2.049 0.000 . 2 . . . A 186 GLN HB3 . 17539 1 100 . 1 1 21 21 GLN HG2 H 1 2.191 0.000 . 2 . . . A 186 GLN HG2 . 17539 1 101 . 1 1 21 21 GLN HG3 H 1 2.123 0.000 . 2 . . . A 186 GLN HG3 . 17539 1 102 . 1 1 21 21 GLN HE21 H 1 7.299 0.000 . 2 . . . A 186 GLN HE21 . 17539 1 103 . 1 1 21 21 GLN HE22 H 1 6.446 0.000 . 2 . . . A 186 GLN HE22 . 17539 1 104 . 1 1 22 22 ARG H H 1 8.775 0.000 . 1 . . . A 187 ARG H . 17539 1 105 . 1 1 22 22 ARG HA H 1 4.239 0.002 . 1 . . . A 187 ARG HA . 17539 1 106 . 1 1 22 22 ARG HB2 H 1 1.613 0.004 . 2 . . . A 187 ARG HB2 . 17539 1 107 . 1 1 22 22 ARG HB3 H 1 1.536 0.062 . 2 . . . A 187 ARG HB3 . 17539 1 108 . 1 1 22 22 ARG HG2 H 1 1.463 0.009 . 2 . . . A 187 ARG HG2 . 17539 1 109 . 1 1 22 22 ARG HG3 H 1 1.224 0.000 . 2 . . . A 187 ARG HG3 . 17539 1 110 . 1 1 23 23 TYR H H 1 8.452 0.000 . 1 . . . A 188 TYR H . 17539 1 111 . 1 1 23 23 TYR HA H 1 4.467 0.000 . 1 . . . A 188 TYR HA . 17539 1 112 . 1 1 23 23 TYR HB2 H 1 2.424 0.005 . 2 . . . A 188 TYR HB2 . 17539 1 113 . 1 1 23 23 TYR HB3 H 1 2.152 0.003 . 2 . . . A 188 TYR HB3 . 17539 1 114 . 1 1 23 23 TYR HD1 H 1 6.513 0.000 . 3 . . . A 188 TYR HD1 . 17539 1 115 . 1 1 23 23 TYR HE1 H 1 6.102 0.003 . 3 . . . A 188 TYR HE1 . 17539 1 116 . 1 1 24 24 PHE H H 1 8.695 0.000 . 1 . . . A 189 PHE H . 17539 1 117 . 1 1 24 24 PHE HA H 1 5.102 0.000 . 1 . . . A 189 PHE HA . 17539 1 118 . 1 1 24 24 PHE HB2 H 1 2.975 0.000 . 2 . . . A 189 PHE HB2 . 17539 1 119 . 1 1 24 24 PHE HB3 H 1 2.849 0.002 . 2 . . . A 189 PHE HB3 . 17539 1 120 . 1 1 24 24 PHE HD1 H 1 6.799 0.000 . 3 . . . A 189 PHE HD1 . 17539 1 121 . 1 1 24 24 PHE HE1 H 1 7.005 0.001 . 3 . . . A 189 PHE HE1 . 17539 1 122 . 1 1 24 24 PHE HZ H 1 7.203 0.002 . 1 . . . A 189 PHE HZ . 17539 1 123 . 1 1 25 25 LEU H H 1 9.185 0.001 . 1 . . . A 190 LEU H . 17539 1 124 . 1 1 25 25 LEU HA H 1 4.531 0.000 . 1 . . . A 190 LEU HA . 17539 1 125 . 1 1 25 25 LEU HB2 H 1 1.082 0.000 . 2 . . . A 190 LEU HB2 . 17539 1 126 . 1 1 25 25 LEU HB3 H 1 1.055 0.000 . 2 . . . A 190 LEU HB3 . 17539 1 127 . 1 1 25 25 LEU HG H 1 0.885 0.000 . 1 . . . A 190 LEU HG . 17539 1 128 . 1 1 25 25 LEU HD11 H 1 0.495 0.000 . 2 . . . A 190 LEU HD12 . 17539 1 129 . 1 1 25 25 LEU HD12 H 1 0.495 0.000 . 2 . . . A 190 LEU HD12 . 17539 1 130 . 1 1 25 25 LEU HD13 H 1 0.495 0.000 . 2 . . . A 190 LEU HD12 . 17539 1 131 . 1 1 25 25 LEU HD21 H 1 0.391 0.000 . 2 . . . A 190 LEU HD22 . 17539 1 132 . 1 1 25 25 LEU HD22 H 1 0.391 0.000 . 2 . . . A 190 LEU HD22 . 17539 1 133 . 1 1 25 25 LEU HD23 H 1 0.391 0.000 . 2 . . . A 190 LEU HD22 . 17539 1 134 . 1 1 26 26 ASN H H 1 8.135 0.000 . 1 . . . A 191 ASN H . 17539 1 135 . 1 1 26 26 ASN HA H 1 3.691 0.000 . 1 . . . A 191 ASN HA . 17539 1 136 . 1 1 26 26 ASN HB2 H 1 2.361 0.000 . 2 . . . A 191 ASN HB2 . 17539 1 137 . 1 1 26 26 ASN HB3 H 1 0.019 0.000 . 2 . . . A 191 ASN HB3 . 17539 1 138 . 1 1 26 26 ASN HD21 H 1 6.436 0.000 . 2 . . . A 191 ASN HD21 . 17539 1 139 . 1 1 26 26 ASN HD22 H 1 5.636 0.000 . 2 . . . A 191 ASN HD22 . 17539 1 140 . 1 1 27 27 HIS H H 1 8.502 0.000 . 1 . . . A 192 HIS H . 17539 1 141 . 1 1 27 27 HIS HA H 1 4.076 0.000 . 1 . . . A 192 HIS HA . 17539 1 142 . 1 1 27 27 HIS HB2 H 1 2.859 0.000 . 2 . . . A 192 HIS HB2 . 17539 1 143 . 1 1 27 27 HIS HD1 H 1 6.592 0.000 . 1 . . . A 192 HIS HD1 . 17539 1 144 . 1 1 27 27 HIS HE1 H 1 7.525 0.000 . 1 . . . A 192 HIS HE1 . 17539 1 145 . 1 1 28 28 ILE H H 1 8.024 0.000 . 1 . . . A 193 ILE H . 17539 1 146 . 1 1 28 28 ILE HA H 1 3.611 0.000 . 1 . . . A 193 ILE HA . 17539 1 147 . 1 1 28 28 ILE HB H 1 1.780 0.000 . 1 . . . A 193 ILE HB . 17539 1 148 . 1 1 28 28 ILE HG21 H 1 1.303 0.000 . 1 . . . A 193 ILE HG21 . 17539 1 149 . 1 1 28 28 ILE HG22 H 1 0.627 0.000 . 1 . . . A 193 ILE HG22 . 17539 1 150 . 1 1 28 28 ILE HG23 H 1 0.969 0.000 . 1 . . . A 193 ILE HG22 . 17539 1 151 . 1 1 28 28 ILE HD11 H 1 0.965 0.000 . 1 . . . A 193 ILE HD12 . 17539 1 152 . 1 1 28 28 ILE HD12 H 1 0.965 0.000 . 1 . . . A 193 ILE HD12 . 17539 1 153 . 1 1 28 28 ILE HD13 H 1 0.965 0.000 . 1 . . . A 193 ILE HD12 . 17539 1 154 . 1 1 29 29 ASP H H 1 6.873 0.000 . 1 . . . A 194 ASP H . 17539 1 155 . 1 1 29 29 ASP HA H 1 4.352 0.000 . 1 . . . A 194 ASP HA . 17539 1 156 . 1 1 29 29 ASP HB2 H 1 2.345 0.005 . 2 . . . A 194 ASP HB2 . 17539 1 157 . 1 1 29 29 ASP HB3 H 1 2.188 0.004 . 2 . . . A 194 ASP HB3 . 17539 1 158 . 1 1 30 30 GLN H H 1 7.575 0.000 . 1 . . . A 195 GLN H . 17539 1 159 . 1 1 30 30 GLN HA H 1 3.620 0.001 . 1 . . . A 195 GLN HA . 17539 1 160 . 1 1 30 30 GLN HB2 H 1 1.985 0.004 . 2 . . . A 195 GLN HB2 . 17539 1 161 . 1 1 30 30 GLN HG2 H 1 2.078 0.000 . 2 . . . A 195 GLN HG2 . 17539 1 162 . 1 1 30 30 GLN HE21 H 1 7.380 0.000 . 2 . . . A 195 GLN HE21 . 17539 1 163 . 1 1 30 30 GLN HE22 H 1 6.671 0.000 . 2 . . . A 195 GLN HE22 . 17539 1 164 . 1 1 31 31 THR H H 1 7.632 0.003 . 1 . . . A 196 THR H . 17539 1 165 . 1 1 31 31 THR HA H 1 4.413 0.003 . 1 . . . A 196 THR HA . 17539 1 166 . 1 1 31 31 THR HB H 1 3.930 0.001 . 1 . . . A 196 THR HB . 17539 1 167 . 1 1 31 31 THR HG21 H 1 0.865 0.003 . 1 . . . A 196 THR HG22 . 17539 1 168 . 1 1 31 31 THR HG22 H 1 0.865 0.003 . 1 . . . A 196 THR HG22 . 17539 1 169 . 1 1 31 31 THR HG23 H 1 0.865 0.003 . 1 . . . A 196 THR HG22 . 17539 1 170 . 1 1 32 32 THR H H 1 8.056 0.000 . 1 . . . A 197 THR H . 17539 1 171 . 1 1 32 32 THR HA H 1 5.298 0.000 . 1 . . . A 197 THR HA . 17539 1 172 . 1 1 32 32 THR HB H 1 3.747 0.000 . 1 . . . A 197 THR HB . 17539 1 173 . 1 1 32 32 THR HG21 H 1 0.897 0.000 . 1 . . . A 197 THR HG22 . 17539 1 174 . 1 1 32 32 THR HG22 H 1 0.897 0.000 . 1 . . . A 197 THR HG22 . 17539 1 175 . 1 1 32 32 THR HG23 H 1 0.897 0.000 . 1 . . . A 197 THR HG22 . 17539 1 176 . 1 1 33 33 THR H H 1 9.007 0.000 . 1 . . . A 198 THR H . 17539 1 177 . 1 1 33 33 THR HA H 1 4.633 0.000 . 1 . . . A 198 THR HA . 17539 1 178 . 1 1 33 33 THR HB H 1 4.528 0.000 . 1 . . . A 198 THR HB . 17539 1 179 . 1 1 33 33 THR HG21 H 1 1.361 0.000 . 1 . . . A 198 THR HG22 . 17539 1 180 . 1 1 33 33 THR HG22 H 1 1.361 0.000 . 1 . . . A 198 THR HG22 . 17539 1 181 . 1 1 33 33 THR HG23 H 1 1.361 0.000 . 1 . . . A 198 THR HG22 . 17539 1 182 . 1 1 34 34 TRP H H 1 8.518 0.000 . 1 . . . A 199 TRP H . 17539 1 183 . 1 1 34 34 TRP HA H 1 4.886 0.000 . 1 . . . A 199 TRP HA . 17539 1 184 . 1 1 34 34 TRP HB2 H 1 3.476 0.000 . 2 . . . A 199 TRP HB2 . 17539 1 185 . 1 1 34 34 TRP HB3 H 1 2.987 0.000 . 2 . . . A 199 TRP HB3 . 17539 1 186 . 1 1 34 34 TRP HD1 H 1 7.185 0.008 . 1 . . . A 199 TRP HD1 . 17539 1 187 . 1 1 34 34 TRP HE1 H 1 10.046 0.000 . 1 . . . A 199 TRP HE1 . 17539 1 188 . 1 1 34 34 TRP HE3 H 1 7.953 0.000 . 1 . . . A 199 TRP HE3 . 17539 1 189 . 1 1 34 34 TRP HZ2 H 1 7.146 0.000 . 1 . . . A 199 TRP HZ2 . 17539 1 190 . 1 1 34 34 TRP HZ3 H 1 6.664 0.000 . 1 . . . A 199 TRP HZ3 . 17539 1 191 . 1 1 34 34 TRP HH2 H 1 6.796 0.000 . 1 . . . A 199 TRP HH2 . 17539 1 192 . 1 1 35 35 GLN H H 1 8.453 0.000 . 1 . . . A 200 GLN H . 17539 1 193 . 1 1 35 35 GLN HA H 1 4.017 0.000 . 1 . . . A 200 GLN HA . 17539 1 194 . 1 1 35 35 GLN HB2 H 1 1.893 0.000 . 2 . . . A 200 GLN HB2 . 17539 1 195 . 1 1 35 35 GLN HB3 H 1 1.813 0.000 . 2 . . . A 200 GLN HB3 . 17539 1 196 . 1 1 35 35 GLN HG2 H 1 2.064 0.000 . 2 . . . A 200 GLN HG2 . 17539 1 197 . 1 1 35 35 GLN HG3 H 1 1.954 0.000 . 2 . . . A 200 GLN HG3 . 17539 1 198 . 1 1 35 35 GLN HE21 H 1 7.004 0.000 . 2 . . . A 200 GLN HE21 . 17539 1 199 . 1 1 35 35 GLN HE22 H 1 6.802 0.000 . 2 . . . A 200 GLN HE22 . 17539 1 200 . 1 1 36 36 ASP H H 1 8.083 0.000 . 1 . . . A 201 ASP H . 17539 1 201 . 1 1 36 36 ASP HA H 1 2.364 0.000 . 1 . . . A 201 ASP HA . 17539 1 202 . 1 1 36 36 ASP HB2 H 1 2.061 0.000 . 2 . . . A 201 ASP HB2 . 17539 1 203 . 1 1 36 36 ASP HB3 H 1 1.963 0.000 . 2 . . . A 201 ASP HB3 . 17539 1 204 . 1 1 37 37 PRO HA H 1 3.786 0.003 . 1 . . . A 202 PRO HA . 17539 1 205 . 1 1 37 37 PRO HB2 H 1 0.335 0.007 . 2 . . . A 202 PRO HB2 . 17539 1 206 . 1 1 37 37 PRO HB3 H 1 0.124 0.000 . 2 . . . A 202 PRO HB3 . 17539 1 207 . 1 1 37 37 PRO HG2 H 1 0.647 0.000 . 2 . . . A 202 PRO HG2 . 17539 1 208 . 1 1 37 37 PRO HG3 H 1 0.583 0.001 . 2 . . . A 202 PRO HG3 . 17539 1 209 . 1 1 37 37 PRO HD2 H 1 2.372 0.000 . 2 . . . A 202 PRO HD2 . 17539 1 210 . 1 1 37 37 PRO HD3 H 1 2.249 0.000 . 2 . . . A 202 PRO HD3 . 17539 1 211 . 1 1 38 38 ARG H H 1 8.145 0.000 . 1 . . . A 203 ARG H . 17539 1 212 . 1 1 38 38 ARG HA H 1 3.718 0.000 . 1 . . . A 203 ARG HA . 17539 1 213 . 1 1 38 38 ARG HB2 H 1 1.614 0.002 . 2 . . . A 203 ARG HB2 . 17539 1 214 . 1 1 38 38 ARG HB3 H 1 1.553 0.000 . 2 . . . A 203 ARG HB3 . 17539 1 215 . 1 1 38 38 ARG HG2 H 1 1.473 0.000 . 2 . . . A 203 ARG HG2 . 17539 1 216 . 1 1 38 38 ARG HG3 H 1 0.971 0.000 . 2 . . . A 203 ARG HG3 . 17539 1 217 . 1 1 38 38 ARG HD2 H 1 2.764 0.004 . 2 . . . A 203 ARG HD2 . 17539 1 218 . 1 1 38 38 ARG HD3 H 1 2.478 0.005 . 2 . . . A 203 ARG HD3 . 17539 1 219 . 1 1 38 38 ARG HE H 1 8.739 0.000 . 1 . . . A 203 ARG HE . 17539 1 220 . 1 1 39 39 LYS H H 1 6.954 0.000 . 1 . . . A 204 LYS H . 17539 1 221 . 1 1 39 39 LYS HA H 1 3.735 0.000 . 1 . . . A 204 LYS HA . 17539 1 222 . 1 1 39 39 LYS HB2 H 1 1.535 0.000 . 2 . . . A 204 LYS HB2 . 17539 1 223 . 1 1 39 39 LYS HG2 H 1 1.370 0.000 . 2 . . . A 204 LYS HG2 . 17539 1 224 . 1 1 39 39 LYS HD2 H 1 1.065 0.000 . 2 . . . A 204 LYS HD2 . 17539 1 225 . 1 1 40 40 ALA H H 1 6.940 0.000 . 1 . . . A 205 ALA H . 17539 1 226 . 1 1 40 40 ALA HA H 1 3.762 0.000 . 1 . . . A 205 ALA HA . 17539 1 227 . 1 1 40 40 ALA HB1 H 1 0.487 0.000 . 1 . . . A 205 ALA HB2 . 17539 1 228 . 1 1 40 40 ALA HB2 H 1 0.487 0.000 . 1 . . . A 205 ALA HB2 . 17539 1 229 . 1 1 40 40 ALA HB3 H 1 0.487 0.000 . 1 . . . A 205 ALA HB2 . 17539 1 stop_ save_