data_17529 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17529 _Entry.Title ; Third WW domain of human Nedd4L in complex with doubly phosphorylated human smad3 derived peptide. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-16 _Entry.Accession_date 2011-03-16 _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 'Third WW domain of human Nedd4L (residues 476-515) in complex with doubly phosphorylated human smad3 derived peptide (residues 202-211).' _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. . 17529 2 Eric Aragon . . . 17529 3 Nina Goerner . . . 17529 4 Alexia-Ileana Zaromytidou . . . 17529 5 Qiaoran Xi . . . 17529 6 Albert Escobedo . . . 17529 7 Joan Massague . . . 17529 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17529 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CDK . 17529 Nedd4L . 17529 'signal transduction' . 17529 SMAD . 17529 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17529 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 61 17529 '15N chemical shifts' 22 17529 '1H chemical shifts' 276 17529 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 2011-03-16 original author . 17529 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LAJ 'BMRB Entry Tracking System' 17529 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17529 _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 . . . 17529 1 2 Nina Goerner . . . 17529 1 3 Alexia-Ileana Zaromytidou . . . 17529 1 4 Qiaoran Xi . . . 17529 1 5 Albert Escobedo . . . 17529 1 6 Joan Massague . . . 17529 1 7 Maria Macias . J. . 17529 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17529 _Assembly.ID 1 _Assembly.Name 'Nedd4LW3/smad3 complex' _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 NEDD4LWW3 1 $NEDD4LWW3 A . yes native no no . . . 17529 1 2 SMAD3 2 $SMAD3 B . yes native no no . . . 17529 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NEDD4LWW3 _Entity.Sf_category entity _Entity.Sf_framecode NEDD4LWW3 _Entity.Entry_ID 17529 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NEDD4LWW3 _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 ; GAMEQSFLPPGWEMRIAPNG RPFFYDHNTKTTTWEDPRLK FPVH ; _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 44 _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 4822.491 _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 25000 . WW3 . . . . . 100.00 48 97.73 97.73 3.97e-23 . . . . 17529 1 2 no PDB 1WR7 . "Solution Structure Of The Third Ww Domain Of Nedd4-2" . . . . . 81.82 41 97.22 97.22 1.36e-16 . . . . 17529 1 3 no PDB 2LAJ . "Third Ww Domain Of Human Nedd4l In Complex With Doubly Phosphorylated Human Smad3 Derived Peptide" . . . . . 100.00 44 100.00 100.00 6.02e-24 . . . . 17529 1 4 no PDB 2MPT . "Ww3 Domain Of Nedd4l In Complex With Its Hect Domain Py Motif" . . . . . 100.00 48 97.73 97.73 3.97e-23 . . . . 17529 1 5 no GB EPY82706 . "neural precursor cell expressed, developmentally down-regulated 4-like, E3 ubiquitin protein ligase isoform 1 [Camelus ferus]" . . . . . 90.91 698 97.50 97.50 2.20e-18 . . . . 17529 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 1 472 GLY . 17529 1 2 473 ALA . 17529 1 3 474 MET . 17529 1 4 475 GLU . 17529 1 5 476 GLN . 17529 1 6 477 SER . 17529 1 7 478 PHE . 17529 1 8 479 LEU . 17529 1 9 480 PRO . 17529 1 10 481 PRO . 17529 1 11 482 GLY . 17529 1 12 483 TRP . 17529 1 13 484 GLU . 17529 1 14 485 MET . 17529 1 15 486 ARG . 17529 1 16 487 ILE . 17529 1 17 488 ALA . 17529 1 18 489 PRO . 17529 1 19 490 ASN . 17529 1 20 491 GLY . 17529 1 21 492 ARG . 17529 1 22 493 PRO . 17529 1 23 494 PHE . 17529 1 24 495 PHE . 17529 1 25 496 TYR . 17529 1 26 497 ASP . 17529 1 27 498 HIS . 17529 1 28 499 ASN . 17529 1 29 500 THR . 17529 1 30 501 LYS . 17529 1 31 502 THR . 17529 1 32 503 THR . 17529 1 33 504 THR . 17529 1 34 505 TRP . 17529 1 35 506 GLU . 17529 1 36 507 ASP . 17529 1 37 508 PRO . 17529 1 38 509 ARG . 17529 1 39 510 LEU . 17529 1 40 511 LYS . 17529 1 41 512 PHE . 17529 1 42 513 PRO . 17529 1 43 514 VAL . 17529 1 44 515 HIS . 17529 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 17529 1 . ALA 2 2 17529 1 . MET 3 3 17529 1 . GLU 4 4 17529 1 . GLN 5 5 17529 1 . SER 6 6 17529 1 . PHE 7 7 17529 1 . LEU 8 8 17529 1 . PRO 9 9 17529 1 . PRO 10 10 17529 1 . GLY 11 11 17529 1 . TRP 12 12 17529 1 . GLU 13 13 17529 1 . MET 14 14 17529 1 . ARG 15 15 17529 1 . ILE 16 16 17529 1 . ALA 17 17 17529 1 . PRO 18 18 17529 1 . ASN 19 19 17529 1 . GLY 20 20 17529 1 . ARG 21 21 17529 1 . PRO 22 22 17529 1 . PHE 23 23 17529 1 . PHE 24 24 17529 1 . TYR 25 25 17529 1 . ASP 26 26 17529 1 . HIS 27 27 17529 1 . ASN 28 28 17529 1 . THR 29 29 17529 1 . LYS 30 30 17529 1 . THR 31 31 17529 1 . THR 32 32 17529 1 . THR 33 33 17529 1 . TRP 34 34 17529 1 . GLU 35 35 17529 1 . ASP 36 36 17529 1 . PRO 37 37 17529 1 . ARG 38 38 17529 1 . LEU 39 39 17529 1 . LYS 40 40 17529 1 . PHE 41 41 17529 1 . PRO 42 42 17529 1 . VAL 43 43 17529 1 . HIS 44 44 17529 1 stop_ save_ save_SMAD3 _Entity.Sf_category entity _Entity.Sf_framecode SMAD3 _Entity.Entry_ID 17529 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SMAD3 _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 AGXPNLXPNP _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 10 _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 1112.977 _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 1 202 ALA . 17529 2 2 203 GLY . 17529 2 3 204 SEP . 17529 2 4 205 PRO . 17529 2 5 206 ASN . 17529 2 6 207 LEU . 17529 2 7 208 SEP . 17529 2 8 209 PRO . 17529 2 9 210 ASN . 17529 2 10 211 PRO . 17529 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 . ALA 1 1 17529 2 . GLY 2 2 17529 2 . SEP 3 3 17529 2 . PRO 4 4 17529 2 . ASN 5 5 17529 2 . LEU 6 6 17529 2 . SEP 7 7 17529 2 . PRO 8 8 17529 2 . ASN 9 9 17529 2 . PRO 10 10 17529 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 17529 _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 . . . . . . . . . . . . . . . . . . . . . 17529 1 2 2 $SMAD3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17529 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 17529 _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 BL21 . . . . . . . . . . . . . . . petM11 . . . . . . 17529 1 2 2 $SMAD3 . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . none . . . . . . 17529 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 17529 _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 . _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 Thu Mar 31 10:24:37 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 17529 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17529 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17529 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 17529 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 17529 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 17529 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 17529 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 17529 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 17529 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 . 17529 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 17529 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 17529 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 17529 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 17529 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 17529 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 17529 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 17529 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 17529 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 17529 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 17529 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 17529 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 17529 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 17529 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 17529 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 17529 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 17529 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 17529 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 17529 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 . 17529 SEP 2 . SING N H no N 2 . 17529 SEP 3 . SING N H2 no N 3 . 17529 SEP 4 . SING CA CB no N 4 . 17529 SEP 5 . SING CA C no N 5 . 17529 SEP 6 . SING CA HA no N 6 . 17529 SEP 7 . SING CB OG no N 7 . 17529 SEP 8 . SING CB HB2 no N 8 . 17529 SEP 9 . SING CB HB3 no N 9 . 17529 SEP 10 . SING OG P no N 10 . 17529 SEP 11 . DOUB C O no N 11 . 17529 SEP 12 . SING C OXT no N 12 . 17529 SEP 13 . SING OXT HXT no N 13 . 17529 SEP 14 . DOUB P O1P no N 14 . 17529 SEP 15 . SING P O2P no N 15 . 17529 SEP 16 . SING P O3P no N 16 . 17529 SEP 17 . SING O2P HOP2 no N 17 . 17529 SEP 18 . SING O3P HOP3 no N 18 . 17529 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Sample.Sf_category sample _Sample.Sf_framecode H _Sample.Entry_ID 17529 _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 . . . . 17529 1 2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17529 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17529 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17529 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17529 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17529 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17529 1 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 17529 _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 . . . . 17529 2 2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17529 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17529 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17529 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17529 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17529 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17529 2 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 17529 _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 . . . . 17529 3 2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17529 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17529 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17529 3 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17529 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17529 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17529 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 17529 _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 17529 1 pH 7 . pH 17529 1 pressure 1 . atm 17529 1 temperature 285 . K 17529 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17529 _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' . . 17529 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17529 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17529 _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.' . . 17529 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17529 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17529 _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' . . 17529 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17529 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17529 _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' . . 17529 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17529 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 17529 _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 17529 _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 . . . 17529 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 17529 _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 . . . . . . . . . . . . . . . . 17529 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17529 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17529 1 4 '3D HNCACB' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17529 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17529 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 17529 _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 . . . . . . . . . 17529 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17529 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17529 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 17529 _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' . . . 17529 1 2 '2D 1H-1H TOCSY' . . . 17529 1 5 '2D 1H-15N HSQC' . . . 17529 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 GLN H H 1 7.801 0.000 . 1 . . . . 476 GLN HN . 17529 1 2 . 1 1 5 5 GLN HA H 1 4.088 0.000 . 1 . . . . 476 GLN HA . 17529 1 3 . 1 1 5 5 GLN HB2 H 1 1.697 0.046 . 2 . . . . 476 GLN HB2 . 17529 1 4 . 1 1 5 5 GLN HB3 H 1 1.754 0.062 . 2 . . . . 476 GLN HB3 . 17529 1 5 . 1 1 5 5 GLN HG2 H 1 2.006 0.025 . 2 . . . . 476 GLN HG2 . 17529 1 6 . 1 1 5 5 GLN HG3 H 1 1.678 0.004 . 2 . . . . 476 GLN HG3 . 17529 1 7 . 1 1 5 5 GLN HE21 H 1 7.311 0.001 . 2 . . . . 476 GLN HE21 . 17529 1 8 . 1 1 5 5 GLN HE22 H 1 6.806 0.131 . 2 . . . . 476 GLN HE22 . 17529 1 9 . 1 1 6 6 SER H H 1 8.242 0.001 . 1 . . . . 477 SER HN . 17529 1 10 . 1 1 6 6 SER HA H 1 4.381 0.000 . 1 . . . . 477 SER HA . 17529 1 11 . 1 1 6 6 SER HB2 H 1 4.090 0.000 . 2 . . . . 477 SER HB2 . 17529 1 12 . 1 1 6 6 SER HB3 H 1 4.025 0.005 . 2 . . . . 477 SER HB3 . 17529 1 13 . 1 1 7 7 PHE H H 1 7.955 0.001 . 1 . . . . 478 PHE HN . 17529 1 14 . 1 1 7 7 PHE HA H 1 4.442 0.000 . 1 . . . . 478 PHE HA . 17529 1 15 . 1 1 7 7 PHE HB2 H 1 3.002 0.000 . 2 . . . . 478 PHE HB2 . 17529 1 16 . 1 1 7 7 PHE HB3 H 1 2.797 0.000 . 2 . . . . 478 PHE HB3 . 17529 1 17 . 1 1 7 7 PHE HD1 H 1 7.038 0.001 . 3 . . . . 478 PHE QD . 17529 1 18 . 1 1 7 7 PHE HD2 H 1 7.038 0.001 . 3 . . . . 478 PHE QD . 17529 1 19 . 1 1 7 7 PHE HE1 H 1 6.837 0.000 . 3 . . . . 478 PHE QE . 17529 1 20 . 1 1 7 7 PHE HE2 H 1 6.837 0.000 . 3 . . . . 478 PHE QE . 17529 1 21 . 1 1 7 7 PHE HZ H 1 7.085 0.000 . 1 . . . . 478 PHE HZ . 17529 1 22 . 1 1 8 8 LEU H H 1 8.329 0.000 . 1 . . . . 479 LEU HN . 17529 1 23 . 1 1 8 8 LEU HA H 1 4.099 0.000 . 1 . . . . 479 LEU HA . 17529 1 24 . 1 1 8 8 LEU HB2 H 1 1.606 0.000 . 2 . . . . 479 LEU HB2 . 17529 1 25 . 1 1 8 8 LEU HB3 H 1 1.483 0.001 . 2 . . . . 479 LEU HB3 . 17529 1 26 . 1 1 8 8 LEU HG H 1 1.227 0.000 . 1 . . . . 479 LEU HG . 17529 1 27 . 1 1 9 9 PRO HA H 1 4.461 0.001 . 1 . . . . 480 PRO HA . 17529 1 28 . 1 1 9 9 PRO HB2 H 1 2.210 0.003 . 2 . . . . 480 PRO HB2 . 17529 1 29 . 1 1 9 9 PRO HB3 H 1 1.688 0.014 . 2 . . . . 480 PRO HB3 . 17529 1 30 . 1 1 9 9 PRO HG2 H 1 1.503 0.003 . 2 . . . . 480 PRO HG2 . 17529 1 31 . 1 1 9 9 PRO HG3 H 1 1.234 0.003 . 2 . . . . 480 PRO HG3 . 17529 1 32 . 1 1 9 9 PRO HD2 H 1 3.174 0.000 . 2 . . . . 480 PRO HD2 . 17529 1 33 . 1 1 9 9 PRO HD3 H 1 2.656 0.006 . 2 . . . . 480 PRO HD3 . 17529 1 34 . 1 1 10 10 PRO HA H 1 4.194 0.000 . 1 . . . . 481 PRO HA . 17529 1 35 . 1 1 10 10 PRO HB2 H 1 2.139 0.000 . 2 . . . . 481 PRO HB2 . 17529 1 36 . 1 1 10 10 PRO HB3 H 1 1.920 0.000 . 2 . . . . 481 PRO HB3 . 17529 1 37 . 1 1 10 10 PRO HG2 H 1 1.756 0.000 . 2 . . . . 481 PRO HG2 . 17529 1 38 . 1 1 10 10 PRO HG3 H 1 1.711 0.000 . 2 . . . . 481 PRO HG3 . 17529 1 39 . 1 1 10 10 PRO HD2 H 1 3.644 0.000 . 2 . . . . 481 PRO HD2 . 17529 1 40 . 1 1 10 10 PRO HD3 H 1 3.369 0.000 . 2 . . . . 481 PRO HD3 . 17529 1 41 . 1 1 10 10 PRO CA C 13 58.734 0.000 . 1 . . . . 481 PRO CA . 17529 1 42 . 1 1 10 10 PRO CB C 13 25.920 0.000 . 1 . . . . 481 PRO CB . 17529 1 43 . 1 1 11 11 GLY H H 1 8.635 0.000 . 1 . . . . 482 GLY HN . 17529 1 44 . 1 1 11 11 GLY HA2 H 1 4.053 0.000 . 2 . . . . 482 GLY HA2 . 17529 1 45 . 1 1 11 11 GLY HA3 H 1 4.179 0.000 . 2 . . . . 482 GLY HA3 . 17529 1 46 . 1 1 11 11 GLY CA C 13 40.090 0.113 . 1 . . . . 482 GLY CA . 17529 1 47 . 1 1 11 11 GLY N N 15 112.436 0.000 . 1 . . . . 482 GLY N . 17529 1 48 . 1 1 12 12 TRP H H 1 7.604 0.001 . 1 . . . . 483 TRP HN . 17529 1 49 . 1 1 12 12 TRP HA H 1 5.416 0.003 . 1 . . . . 483 TRP HA . 17529 1 50 . 1 1 12 12 TRP HB2 H 1 3.132 0.000 . 2 . . . . 483 TRP HB2 . 17529 1 51 . 1 1 12 12 TRP HB3 H 1 2.805 0.000 . 2 . . . . 483 TRP HB3 . 17529 1 52 . 1 1 12 12 TRP HD1 H 1 6.803 0.000 . 1 . . . . 483 TRP HD1 . 17529 1 53 . 1 1 12 12 TRP HE1 H 1 10.020 0.000 . 1 . . . . 483 TRP HE1 . 17529 1 54 . 1 1 12 12 TRP HE3 H 1 6.620 0.002 . 1 . . . . 483 TRP HE3 . 17529 1 55 . 1 1 12 12 TRP HZ2 H 1 7.160 0.000 . 1 . . . . 483 TRP HZ2 . 17529 1 56 . 1 1 12 12 TRP HZ3 H 1 7.136 0.001 . 1 . . . . 483 TRP HZ3 . 17529 1 57 . 1 1 12 12 TRP HH2 H 1 6.870 0.000 . 1 . . . . 483 TRP HH2 . 17529 1 58 . 1 1 12 12 TRP CA C 13 52.050 0.000 . 1 . . . . 483 TRP CA . 17529 1 59 . 1 1 12 12 TRP CB C 13 26.254 0.052 . 1 . . . . 483 TRP CB . 17529 1 60 . 1 1 12 12 TRP N N 15 118.901 0.000 . 1 . . . . 483 TRP N . 17529 1 61 . 1 1 13 13 GLU H H 1 9.355 0.001 . 1 . . . . 484 GLU HN . 17529 1 62 . 1 1 13 13 GLU HA H 1 4.625 0.000 . 1 . . . . 484 GLU HA . 17529 1 63 . 1 1 13 13 GLU HB2 H 1 2.014 0.007 . 2 . . . . 484 GLU HB2 . 17529 1 64 . 1 1 13 13 GLU HB3 H 1 1.921 0.001 . 2 . . . . 484 GLU HB3 . 17529 1 65 . 1 1 13 13 GLU HG2 H 1 2.155 0.003 . 2 . . . . 484 GLU HG2 . 17529 1 66 . 1 1 13 13 GLU HG3 H 1 2.142 0.009 . 2 . . . . 484 GLU HG3 . 17529 1 67 . 1 1 13 13 GLU CA C 13 49.419 0.000 . 1 . . . . 484 GLU CA . 17529 1 68 . 1 1 13 13 GLU CB C 13 28.910 0.000 . 1 . . . . 484 GLU CB . 17529 1 69 . 1 1 13 13 GLU N N 15 120.715 0.000 . 1 . . . . 484 GLU N . 17529 1 70 . 1 1 14 14 MET H H 1 8.918 0.001 . 1 . . . . 485 MET HN . 17529 1 71 . 1 1 14 14 MET HA H 1 4.548 0.000 . 1 . . . . 485 MET HA . 17529 1 72 . 1 1 14 14 MET HB2 H 1 1.743 0.003 . 2 . . . . 485 MET HB2 . 17529 1 73 . 1 1 14 14 MET HB3 H 1 1.607 0.004 . 2 . . . . 485 MET HB3 . 17529 1 74 . 1 1 14 14 MET HG2 H 1 1.893 0.010 . 2 . . . . 485 MET HG2 . 17529 1 75 . 1 1 14 14 MET HG3 H 1 1.822 0.004 . 2 . . . . 485 MET HG3 . 17529 1 76 . 1 1 14 14 MET CA C 13 49.484 0.000 . 1 . . . . 485 MET CA . 17529 1 77 . 1 1 14 14 MET CB C 13 29.231 0.000 . 1 . . . . 485 MET CB . 17529 1 78 . 1 1 15 15 ARG H H 1 8.280 0.000 . 1 . . . . 486 ARG HN . 17529 1 79 . 1 1 15 15 ARG HA H 1 4.074 0.000 . 1 . . . . 486 ARG HA . 17529 1 80 . 1 1 15 15 ARG HB2 H 1 2.371 0.000 . 2 . . . . 486 ARG HB2 . 17529 1 81 . 1 1 15 15 ARG HB3 H 1 -0.510 0.000 . 2 . . . . 486 ARG HB3 . 17529 1 82 . 1 1 15 15 ARG HG2 H 1 1.238 0.001 . 2 . . . . 486 ARG HG2 . 17529 1 83 . 1 1 15 15 ARG HG3 H 1 0.847 0.000 . 2 . . . . 486 ARG HG3 . 17529 1 84 . 1 1 15 15 ARG HD2 H 1 1.105 0.000 . 2 . . . . 486 ARG HD2 . 17529 1 85 . 1 1 15 15 ARG HD3 H 1 0.998 0.000 . 2 . . . . 486 ARG HD3 . 17529 1 86 . 1 1 15 15 ARG HE H 1 7.958 0.000 . 1 . . . . 486 ARG HE . 17529 1 87 . 1 1 15 15 ARG CA C 13 48.315 0.097 . 1 . . . . 486 ARG CA . 17529 1 88 . 1 1 15 15 ARG CB C 13 27.892 0.011 . 1 . . . . 486 ARG CB . 17529 1 89 . 1 1 15 15 ARG N N 15 127.065 0.000 . 1 . . . . 486 ARG N . 17529 1 90 . 1 1 16 16 ILE H H 1 7.868 0.000 . 1 . . . . 487 ILE HN . 17529 1 91 . 1 1 16 16 ILE HA H 1 5.007 0.002 . 1 . . . . 487 ILE HA . 17529 1 92 . 1 1 16 16 ILE HB H 1 1.495 0.000 . 1 . . . . 487 ILE HB . 17529 1 93 . 1 1 16 16 ILE HG12 H 1 0.667 0.000 . 2 . . . . 487 ILE HG12 . 17529 1 94 . 1 1 16 16 ILE HG13 H 1 1.098 0.000 . 2 . . . . 487 ILE HG13 . 17529 1 95 . 1 1 16 16 ILE CA C 13 54.236 0.057 . 1 . . . . 487 ILE CA . 17529 1 96 . 1 1 16 16 ILE CB C 13 31.975 0.045 . 1 . . . . 487 ILE CB . 17529 1 97 . 1 1 16 16 ILE N N 15 118.424 0.000 . 1 . . . . 487 ILE N . 17529 1 98 . 1 1 17 17 ALA H H 1 8.647 0.000 . 1 . . . . 488 ALA HN . 17529 1 99 . 1 1 17 17 ALA HA H 1 4.094 0.004 . 1 . . . . 488 ALA HA . 17529 1 100 . 1 1 17 17 ALA CA C 13 46.304 0.000 . 1 . . . . 488 ALA CA . 17529 1 101 . 1 1 17 17 ALA CB C 13 12.023 0.000 . 1 . . . . 488 ALA CB . 17529 1 102 . 1 1 17 17 ALA N N 15 130.688 0.000 . 1 . . . . 488 ALA N . 17529 1 103 . 1 1 18 18 PRO HA H 1 4.248 0.000 . 1 . . . . 489 PRO HA . 17529 1 104 . 1 1 18 18 PRO HB2 H 1 2.038 0.000 . 2 . . . . 489 PRO HB2 . 17529 1 105 . 1 1 18 18 PRO HB3 H 1 1.686 0.223 . 2 . . . . 489 PRO HB3 . 17529 1 106 . 1 1 18 18 PRO HG2 H 1 1.699 0.000 . 2 . . . . 489 PRO HG2 . 17529 1 107 . 1 1 18 18 PRO HG3 H 1 1.639 0.000 . 2 . . . . 489 PRO HG3 . 17529 1 108 . 1 1 18 18 PRO HD2 H 1 3.587 0.003 . 2 . . . . 489 PRO HD2 . 17529 1 109 . 1 1 18 18 PRO HD3 H 1 3.354 0.000 . 2 . . . . 489 PRO HD3 . 17529 1 110 . 1 1 18 18 PRO CA C 13 60.176 0.000 . 1 . . . . 489 PRO CA . 17529 1 111 . 1 1 18 18 PRO CB C 13 25.737 0.000 . 1 . . . . 489 PRO CB . 17529 1 112 . 1 1 19 19 ASN H H 1 7.295 0.000 . 1 . . . . 490 ASN HN . 17529 1 113 . 1 1 19 19 ASN HA H 1 4.409 0.000 . 1 . . . . 490 ASN HA . 17529 1 114 . 1 1 19 19 ASN HB2 H 1 3.035 0.000 . 2 . . . . 490 ASN HB2 . 17529 1 115 . 1 1 19 19 ASN HB3 H 1 2.638 0.000 . 2 . . . . 490 ASN HB3 . 17529 1 116 . 1 1 19 19 ASN HD21 H 1 7.335 0.000 . 2 . . . . 490 ASN HD21 . 17529 1 117 . 1 1 19 19 ASN HD22 H 1 5.906 0.003 . 2 . . . . 490 ASN HD22 . 17529 1 118 . 1 1 19 19 ASN CA C 13 47.241 0.011 . 1 . . . . 490 ASN CA . 17529 1 119 . 1 1 19 19 ASN CB C 13 31.665 0.046 . 1 . . . . 490 ASN CB . 17529 1 120 . 1 1 19 19 ASN N N 15 111.491 0.000 . 1 . . . . 490 ASN N . 17529 1 121 . 1 1 20 20 GLY H H 1 8.371 0.000 . 1 . . . . 491 GLY HN . 17529 1 122 . 1 1 20 20 GLY HA2 H 1 3.302 0.000 . 2 . . . . 491 GLY HA2 . 17529 1 123 . 1 1 20 20 GLY HA3 H 1 4.063 0.000 . 2 . . . . 491 GLY HA3 . 17529 1 124 . 1 1 20 20 GLY CA C 13 39.511 0.002 . 1 . . . . 491 GLY CA . 17529 1 125 . 1 1 20 20 GLY N N 15 108.623 0.000 . 1 . . . . 491 GLY N . 17529 1 126 . 1 1 21 21 ARG H H 1 7.477 0.000 . 1 . . . . 492 ARG HN . 17529 1 127 . 1 1 21 21 ARG HA H 1 4.518 0.000 . 1 . . . . 492 ARG HA . 17529 1 128 . 1 1 21 21 ARG HB2 H 1 1.831 0.006 . 2 . . . . 492 ARG HB2 . 17529 1 129 . 1 1 21 21 ARG HB3 H 1 1.633 0.000 . 2 . . . . 492 ARG HB3 . 17529 1 130 . 1 1 21 21 ARG HG2 H 1 1.541 0.004 . 2 . . . . 492 ARG HG2 . 17529 1 131 . 1 1 21 21 ARG HG3 H 1 1.375 0.000 . 2 . . . . 492 ARG HG3 . 17529 1 132 . 1 1 21 21 ARG HD2 H 1 2.554 0.004 . 2 . . . . 492 ARG HD2 . 17529 1 133 . 1 1 21 21 ARG HD3 H 1 2.060 0.000 . 2 . . . . 492 ARG HD3 . 17529 1 134 . 1 1 21 21 ARG HE H 1 6.753 0.001 . 1 . . . . 492 ARG HE . 17529 1 135 . 1 1 21 21 ARG CA C 13 48.722 0.000 . 1 . . . . 492 ARG CA . 17529 1 136 . 1 1 21 21 ARG CB C 13 25.583 0.000 . 1 . . . . 492 ARG CB . 17529 1 137 . 1 1 21 21 ARG N N 15 122.915 0.000 . 1 . . . . 492 ARG N . 17529 1 138 . 1 1 22 22 PRO HA H 1 4.182 0.003 . 1 . . . . 493 PRO HA . 17529 1 139 . 1 1 22 22 PRO HB2 H 1 1.553 0.000 . 2 . . . . 493 PRO HB2 . 17529 1 140 . 1 1 22 22 PRO HB3 H 1 1.497 0.000 . 2 . . . . 493 PRO HB3 . 17529 1 141 . 1 1 22 22 PRO HG2 H 1 1.252 0.017 . 2 . . . . 493 PRO HG2 . 17529 1 142 . 1 1 22 22 PRO HG3 H 1 1.829 0.000 . 2 . . . . 493 PRO HG3 . 17529 1 143 . 1 1 22 22 PRO HD2 H 1 3.919 0.004 . 2 . . . . 493 PRO HD2 . 17529 1 144 . 1 1 22 22 PRO HD3 H 1 3.630 0.043 . 2 . . . . 493 PRO HD3 . 17529 1 145 . 1 1 22 22 PRO CA C 13 56.959 0.000 . 1 . . . . 493 PRO CA . 17529 1 146 . 1 1 22 22 PRO CB C 13 26.847 0.000 . 1 . . . . 493 PRO CB . 17529 1 147 . 1 1 23 23 PHE H H 1 8.636 0.003 . 1 . . . . 494 PHE HN . 17529 1 148 . 1 1 23 23 PHE HA H 1 4.581 0.005 . 1 . . . . 494 PHE HA . 17529 1 149 . 1 1 23 23 PHE HB2 H 1 2.624 0.002 . 2 . . . . 494 PHE HB2 . 17529 1 150 . 1 1 23 23 PHE HB3 H 1 2.273 0.007 . 2 . . . . 494 PHE HB3 . 17529 1 151 . 1 1 23 23 PHE HD1 H 1 6.680 0.000 . 3 . . . . 494 PHE QD . 17529 1 152 . 1 1 23 23 PHE HD2 H 1 6.680 0.000 . 3 . . . . 494 PHE QD . 17529 1 153 . 1 1 23 23 PHE HE1 H 1 6.872 0.001 . 3 . . . . 494 PHE QE . 17529 1 154 . 1 1 23 23 PHE HE2 H 1 6.872 0.001 . 3 . . . . 494 PHE QE . 17529 1 155 . 1 1 23 23 PHE HZ H 1 7.056 0.000 . 1 . . . . 494 PHE HZ . 17529 1 156 . 1 1 23 23 PHE CA C 13 50.319 0.000 . 1 . . . . 494 PHE CA . 17529 1 157 . 1 1 23 23 PHE CB C 13 34.413 0.078 . 1 . . . . 494 PHE CB . 17529 1 158 . 1 1 23 23 PHE N N 15 117.409 0.000 . 1 . . . . 494 PHE N . 17529 1 159 . 1 1 24 24 PHE H H 1 8.794 0.000 . 1 . . . . 495 PHE HN . 17529 1 160 . 1 1 24 24 PHE HA H 1 5.167 0.002 . 1 . . . . 495 PHE HA . 17529 1 161 . 1 1 24 24 PHE HB2 H 1 3.014 0.031 . 2 . . . . 495 PHE HB2 . 17529 1 162 . 1 1 24 24 PHE HB3 H 1 2.927 0.003 . 2 . . . . 495 PHE HB3 . 17529 1 163 . 1 1 24 24 PHE HD1 H 1 6.840 0.002 . 3 . . . . 495 PHE QD . 17529 1 164 . 1 1 24 24 PHE HD2 H 1 6.840 0.002 . 3 . . . . 495 PHE QD . 17529 1 165 . 1 1 24 24 PHE HE1 H 1 6.564 0.000 . 3 . . . . 495 PHE QE . 17529 1 166 . 1 1 24 24 PHE HE2 H 1 6.564 0.000 . 3 . . . . 495 PHE QE . 17529 1 167 . 1 1 24 24 PHE HZ H 1 6.795 0.008 . 1 . . . . 495 PHE HZ . 17529 1 168 . 1 1 24 24 PHE CA C 13 51.973 0.000 . 1 . . . . 495 PHE CA . 17529 1 169 . 1 1 24 24 PHE CB C 13 36.728 0.079 . 1 . . . . 495 PHE CB . 17529 1 170 . 1 1 24 24 PHE N N 15 117.038 0.000 . 1 . . . . 495 PHE N . 17529 1 171 . 1 1 25 25 TYR H H 1 9.086 0.000 . 1 . . . . 496 TYR HN . 17529 1 172 . 1 1 25 25 TYR HA H 1 4.971 0.000 . 1 . . . . 496 TYR HA . 17529 1 173 . 1 1 25 25 TYR HB2 H 1 2.279 0.000 . 2 . . . . 496 TYR HB2 . 17529 1 174 . 1 1 25 25 TYR HB3 H 1 2.261 0.000 . 2 . . . . 496 TYR HB3 . 17529 1 175 . 1 1 25 25 TYR HD1 H 1 6.213 0.000 . 3 . . . . 496 TYR QD . 17529 1 176 . 1 1 25 25 TYR HD2 H 1 6.213 0.000 . 3 . . . . 496 TYR QD . 17529 1 177 . 1 1 25 25 TYR HE1 H 1 5.846 0.003 . 3 . . . . 496 TYR QE . 17529 1 178 . 1 1 25 25 TYR HE2 H 1 5.846 0.003 . 3 . . . . 496 TYR QE . 17529 1 179 . 1 1 25 25 TYR CA C 13 50.967 0.000 . 1 . . . . 496 TYR CA . 17529 1 180 . 1 1 25 25 TYR CB C 13 36.033 0.075 . 1 . . . . 496 TYR CB . 17529 1 181 . 1 1 25 25 TYR N N 15 123.399 0.000 . 1 . . . . 496 TYR N . 17529 1 182 . 1 1 26 26 ASP H H 1 7.535 0.000 . 1 . . . . 497 ASP HN . 17529 1 183 . 1 1 26 26 ASP HA H 1 3.527 0.000 . 1 . . . . 497 ASP HA . 17529 1 184 . 1 1 26 26 ASP HB2 H 1 1.422 0.000 . 2 . . . . 497 ASP HB2 . 17529 1 185 . 1 1 26 26 ASP HB3 H 1 -0.362 0.000 . 2 . . . . 497 ASP HB3 . 17529 1 186 . 1 1 26 26 ASP CA C 13 45.627 0.000 . 1 . . . . 497 ASP CA . 17529 1 187 . 1 1 26 26 ASP CB C 13 38.146 5.345 . 1 . . . . 497 ASP CB . 17529 1 188 . 1 1 26 26 ASP N N 15 125.640 0.000 . 1 . . . . 497 ASP N . 17529 1 189 . 1 1 27 27 HIS H H 1 8.678 0.000 . 1 . . . . 498 HIS HN . 17529 1 190 . 1 1 27 27 HIS HA H 1 3.603 0.000 . 1 . . . . 498 HIS HA . 17529 1 191 . 1 1 27 27 HIS HB2 H 1 2.998 0.000 . 2 . . . . 498 HIS HB2 . 17529 1 192 . 1 1 27 27 HIS HB3 H 1 2.815 0.000 . 2 . . . . 498 HIS HB3 . 17529 1 193 . 1 1 27 27 HIS HD2 H 1 6.208 0.000 . 1 . . . . 498 HIS HD2 . 17529 1 194 . 1 1 27 27 HIS HE1 H 1 6.910 0.000 . 1 . . . . 498 HIS HE1 . 17529 1 195 . 1 1 27 27 HIS CA C 13 53.714 0.116 . 1 . . . . 498 HIS CA . 17529 1 196 . 1 1 27 27 HIS CB C 13 24.925 0.116 . 1 . . . . 498 HIS CB . 17529 1 197 . 1 1 27 27 HIS N N 15 123.495 0.000 . 1 . . . . 498 HIS N . 17529 1 198 . 1 1 28 28 ASN H H 1 7.914 0.000 . 1 . . . . 499 ASN HN . 17529 1 199 . 1 1 28 28 ASN HA H 1 4.205 0.003 . 1 . . . . 499 ASN HA . 17529 1 200 . 1 1 28 28 ASN HB2 H 1 2.883 0.006 . 2 . . . . 499 ASN HB2 . 17529 1 201 . 1 1 28 28 ASN HB3 H 1 2.491 0.005 . 2 . . . . 499 ASN HB3 . 17529 1 202 . 1 1 28 28 ASN HD21 H 1 7.869 0.009 . 2 . . . . 499 ASN HD21 . 17529 1 203 . 1 1 28 28 ASN HD22 H 1 6.881 0.096 . 2 . . . . 499 ASN HD22 . 17529 1 204 . 1 1 28 28 ASN CA C 13 50.851 0.038 . 1 . . . . 499 ASN CA . 17529 1 205 . 1 1 28 28 ASN CB C 13 32.974 0.038 . 1 . . . . 499 ASN CB . 17529 1 206 . 1 1 28 28 ASN N N 15 115.210 0.000 . 1 . . . . 499 ASN N . 17529 1 207 . 1 1 29 29 THR H H 1 6.324 0.000 . 1 . . . . 500 THR HN . 17529 1 208 . 1 1 29 29 THR HA H 1 4.025 0.000 . 1 . . . . 500 THR HA . 17529 1 209 . 1 1 29 29 THR CA C 13 55.842 0.000 . 1 . . . . 500 THR CA . 17529 1 210 . 1 1 29 29 THR CB C 13 65.438 0.000 . 1 . . . . 500 THR CB . 17529 1 211 . 1 1 29 29 THR N N 15 104.680 0.000 . 1 . . . . 500 THR N . 17529 1 212 . 1 1 30 30 LYS H H 1 7.801 0.001 . 1 . . . . 501 LYS HN . 17529 1 213 . 1 1 30 30 LYS HA H 1 3.343 0.000 . 1 . . . . 501 LYS HA . 17529 1 214 . 1 1 30 30 LYS HB2 H 1 1.931 0.000 . 2 . . . . 501 LYS HB2 . 17529 1 215 . 1 1 30 30 LYS HB3 H 1 1.673 0.000 . 2 . . . . 501 LYS HB3 . 17529 1 216 . 1 1 30 30 LYS HG2 H 1 1.393 0.000 . 2 . . . . 501 LYS HG2 . 17529 1 217 . 1 1 30 30 LYS HG3 H 1 1.066 0.000 . 2 . . . . 501 LYS HG3 . 17529 1 218 . 1 1 30 30 LYS HD2 H 1 1.008 0.003 . 2 . . . . 501 LYS HD2 . 17529 1 219 . 1 1 30 30 LYS HE2 H 1 2.758 0.000 . 2 . . . . 501 LYS HE2 . 17529 1 220 . 1 1 31 31 THR H H 1 6.610 0.006 . 1 . . . . 502 THR HN . 17529 1 221 . 1 1 31 31 THR HA H 1 4.253 0.000 . 1 . . . . 502 THR HA . 17529 1 222 . 1 1 31 31 THR HB H 1 3.639 0.000 . 1 . . . . 502 THR HB . 17529 1 223 . 1 1 32 32 THR H H 1 8.117 0.000 . 1 . . . . 503 THR HN . 17529 1 224 . 1 1 32 32 THR HA H 1 5.218 0.001 . 1 . . . . 503 THR HA . 17529 1 225 . 1 1 32 32 THR HB H 1 3.688 0.000 . 1 . . . . 503 THR HB . 17529 1 226 . 1 1 32 32 THR CA C 13 54.913 0.000 . 1 . . . . 503 THR CA . 17529 1 227 . 1 1 32 32 THR CB C 13 65.516 0.000 . 1 . . . . 503 THR CB . 17529 1 228 . 1 1 33 33 THR H H 1 9.048 0.000 . 1 . . . . 504 THR HN . 17529 1 229 . 1 1 33 33 THR HA H 1 4.640 0.000 . 1 . . . . 504 THR HA . 17529 1 230 . 1 1 33 33 THR HB H 1 4.152 0.000 . 1 . . . . 504 THR HB . 17529 1 231 . 1 1 33 33 THR CA C 13 57.545 0.001 . 1 . . . . 504 THR CA . 17529 1 232 . 1 1 33 33 THR CB C 13 64.200 0.000 . 1 . . . . 504 THR CB . 17529 1 233 . 1 1 34 34 TRP H H 1 8.651 0.000 . 1 . . . . 505 TRP HN . 17529 1 234 . 1 1 34 34 TRP HA H 1 4.905 0.001 . 1 . . . . 505 TRP HA . 17529 1 235 . 1 1 34 34 TRP HB2 H 1 3.499 0.000 . 2 . . . . 505 TRP HB2 . 17529 1 236 . 1 1 34 34 TRP HB3 H 1 2.972 0.000 . 2 . . . . 505 TRP HB3 . 17529 1 237 . 1 1 34 34 TRP HD1 H 1 7.161 0.000 . 1 . . . . 505 TRP HD1 . 17529 1 238 . 1 1 34 34 TRP HE1 H 1 9.911 0.000 . 1 . . . . 505 TRP HE1 . 17529 1 239 . 1 1 34 34 TRP HE3 H 1 8.007 0.000 . 1 . . . . 505 TRP HE3 . 17529 1 240 . 1 1 34 34 TRP HZ2 H 1 7.067 0.000 . 1 . . . . 505 TRP HZ2 . 17529 1 241 . 1 1 34 34 TRP HZ3 H 1 6.795 0.000 . 1 . . . . 505 TRP HZ3 . 17529 1 242 . 1 1 34 34 TRP HH2 H 1 6.744 0.000 . 1 . . . . 505 TRP HH2 . 17529 1 243 . 1 1 34 34 TRP CA C 13 53.003 0.130 . 1 . . . . 505 TRP CA . 17529 1 244 . 1 1 34 34 TRP CB C 13 25.082 0.000 . 1 . . . . 505 TRP CB . 17529 1 245 . 1 1 35 35 GLU H H 1 8.419 0.000 . 1 . . . . 506 GLU HN . 17529 1 246 . 1 1 35 35 GLU HA H 1 4.063 0.000 . 1 . . . . 506 GLU HA . 17529 1 247 . 1 1 35 35 GLU HB2 H 1 1.905 0.000 . 2 . . . . 506 GLU HB2 . 17529 1 248 . 1 1 35 35 GLU HB3 H 1 1.669 0.000 . 2 . . . . 506 GLU HB3 . 17529 1 249 . 1 1 35 35 GLU HG2 H 1 2.019 0.000 . 2 . . . . 506 GLU HG2 . 17529 1 250 . 1 1 35 35 GLU HG3 H 1 2.212 0.000 . 2 . . . . 506 GLU HG3 . 17529 1 251 . 1 1 35 35 GLU CA C 13 50.654 0.039 . 1 . . . . 506 GLU CA . 17529 1 252 . 1 1 35 35 GLU CB C 13 24.264 0.038 . 1 . . . . 506 GLU CB . 17529 1 253 . 1 1 35 35 GLU N N 15 120.967 0.000 . 1 . . . . 506 GLU N . 17529 1 254 . 1 1 36 36 ASP H H 1 7.941 0.000 . 1 . . . . 507 ASP HN . 17529 1 255 . 1 1 36 36 ASP HA H 1 2.171 0.116 . 1 . . . . 507 ASP HA . 17529 1 256 . 1 1 36 36 ASP HB2 H 1 2.408 0.000 . 2 . . . . 507 ASP HB2 . 17529 1 257 . 1 1 36 36 ASP HB3 H 1 2.338 0.000 . 2 . . . . 507 ASP HB3 . 17529 1 258 . 1 1 36 36 ASP CA C 13 45.399 0.000 . 1 . . . . 507 ASP CA . 17529 1 259 . 1 1 36 36 ASP CB C 13 35.902 0.000 . 1 . . . . 507 ASP CB . 17529 1 260 . 1 1 36 36 ASP N N 15 125.451 0.000 . 1 . . . . 507 ASP N . 17529 1 261 . 1 1 37 37 PRO HA H 1 3.683 0.000 . 1 . . . . 508 PRO HA . 17529 1 262 . 1 1 37 37 PRO HB2 H 1 0.421 0.005 . 2 . . . . 508 PRO HB2 . 17529 1 263 . 1 1 37 37 PRO HB3 H 1 0.482 0.019 . 2 . . . . 508 PRO HB3 . 17529 1 264 . 1 1 37 37 PRO HG2 H 1 0.601 0.000 . 2 . . . . 508 PRO HG2 . 17529 1 265 . 1 1 37 37 PRO HG3 H 1 0.174 0.004 . 2 . . . . 508 PRO HG3 . 17529 1 266 . 1 1 37 37 PRO HD2 H 1 2.611 0.000 . 2 . . . . 508 PRO HD2 . 17529 1 267 . 1 1 37 37 PRO HD3 H 1 2.408 0.039 . 2 . . . . 508 PRO HD3 . 17529 1 268 . 1 1 37 37 PRO CA C 13 58.010 0.000 . 1 . . . . 508 PRO CA . 17529 1 269 . 1 1 37 37 PRO CB C 13 24.381 0.000 . 1 . . . . 508 PRO CB . 17529 1 270 . 1 1 38 38 ARG H H 1 7.061 0.000 . 1 . . . . 509 ARG HN . 17529 1 271 . 1 1 38 38 ARG HA H 1 3.898 0.000 . 1 . . . . 509 ARG HA . 17529 1 272 . 1 1 38 38 ARG HB2 H 1 1.361 0.044 . 2 . . . . 509 ARG HB2 . 17529 1 273 . 1 1 38 38 ARG HB3 H 1 1.211 0.002 . 2 . . . . 509 ARG HB3 . 17529 1 274 . 1 1 38 38 ARG HG2 H 1 0.687 0.006 . 2 . . . . 509 ARG HG2 . 17529 1 275 . 1 1 38 38 ARG HG3 H 1 0.535 0.005 . 2 . . . . 509 ARG HG3 . 17529 1 276 . 1 1 38 38 ARG HD2 H 1 2.387 0.001 . 2 . . . . 509 ARG HD2 . 17529 1 277 . 1 1 38 38 ARG HD3 H 1 2.099 0.002 . 2 . . . . 509 ARG HD3 . 17529 1 278 . 1 1 38 38 ARG HE H 1 8.071 0.000 . 1 . . . . 509 ARG HE . 17529 1 279 . 1 1 38 38 ARG CA C 13 52.327 0.077 . 1 . . . . 509 ARG CA . 17529 1 280 . 1 1 38 38 ARG CB C 13 23.564 0.039 . 1 . . . . 509 ARG CB . 17529 1 281 . 1 1 39 39 LEU H H 1 7.029 0.000 . 1 . . . . 510 LEU HN . 17529 1 282 . 1 1 39 39 LEU HA H 1 3.522 0.001 . 1 . . . . 510 LEU HA . 17529 1 283 . 1 1 39 39 LEU HB2 H 1 1.199 0.000 . 2 . . . . 510 LEU HB2 . 17529 1 284 . 1 1 39 39 LEU HG H 1 1.024 0.000 . 1 . . . . 510 LEU HG . 17529 1 285 . 1 1 39 39 LEU CA C 13 49.759 0.000 . 1 . . . . 510 LEU CA . 17529 1 286 . 1 1 39 39 LEU CB C 13 35.357 0.000 . 1 . . . . 510 LEU CB . 17529 1 287 . 1 1 39 39 LEU N N 15 117.237 0.000 . 1 . . . . 510 LEU N . 17529 1 288 . 1 1 40 40 LYS H H 1 7.003 0.000 . 1 . . . . 511 LYS HN . 17529 1 289 . 1 1 40 40 LYS HA H 1 4.042 0.000 . 1 . . . . 511 LYS HA . 17529 1 290 . 1 1 40 40 LYS HB2 H 1 1.231 0.000 . 2 . . . . 511 LYS HB2 . 17529 1 291 . 1 1 40 40 LYS HB3 H 1 1.279 0.000 . 2 . . . . 511 LYS HB3 . 17529 1 292 . 1 1 40 40 LYS HG2 H 1 1.526 0.000 . 2 . . . . 511 LYS HG2 . 17529 1 293 . 1 1 40 40 LYS HD2 H 1 0.959 0.000 . 2 . . . . 511 LYS HD2 . 17529 1 294 . 1 1 40 40 LYS HD3 H 1 1.041 0.008 . 2 . . . . 511 LYS HD3 . 17529 1 295 . 1 1 40 40 LYS HE2 H 1 2.640 0.000 . 2 . . . . 511 LYS HE2 . 17529 1 296 . 1 1 40 40 LYS CA C 13 53.142 0.001 . 1 . . . . 511 LYS CA . 17529 1 297 . 1 1 40 40 LYS CB C 13 27.310 0.000 . 1 . . . . 511 LYS CB . 17529 1 298 . 1 1 40 40 LYS N N 15 118.363 0.000 . 1 . . . . 511 LYS N . 17529 1 299 . 1 1 41 41 PHE H H 1 7.640 0.000 . 1 . . . . 512 PHE HN . 17529 1 300 . 1 1 41 41 PHE HA H 1 4.373 0.040 . 1 . . . . 512 PHE HA . 17529 1 301 . 1 1 41 41 PHE HB2 H 1 2.889 0.000 . 2 . . . . 512 PHE HB2 . 17529 1 302 . 1 1 41 41 PHE HB3 H 1 2.613 0.000 . 2 . . . . 512 PHE HB3 . 17529 1 303 . 1 1 41 41 PHE HD1 H 1 7.010 0.001 . 3 . . . . 512 PHE QD . 17529 1 304 . 1 1 41 41 PHE HD2 H 1 7.010 0.001 . 3 . . . . 512 PHE QD . 17529 1 305 . 1 1 41 41 PHE HE1 H 1 7.064 0.004 . 3 . . . . 512 PHE QE . 17529 1 306 . 1 1 41 41 PHE HE2 H 1 7.064 0.004 . 3 . . . . 512 PHE QE . 17529 1 307 . 1 1 41 41 PHE HZ H 1 6.850 0.000 . 1 . . . . 512 PHE HZ . 17529 1 308 . 1 1 41 41 PHE CA C 13 49.412 0.004 . 1 . . . . 512 PHE CA . 17529 1 309 . 1 1 41 41 PHE N N 15 120.502 0.000 . 1 . . . . 512 PHE N . 17529 1 310 . 1 1 42 42 PRO HA H 1 4.195 0.000 . 1 . . . . 513 PRO HA . 17529 1 311 . 1 1 42 42 PRO HB2 H 1 1.982 0.000 . 2 . . . . 513 PRO HB2 . 17529 1 312 . 1 1 42 42 PRO HB3 H 1 1.710 0.000 . 2 . . . . 513 PRO HB3 . 17529 1 313 . 1 1 42 42 PRO HG2 H 1 1.577 0.000 . 2 . . . . 513 PRO HG2 . 17529 1 314 . 1 1 42 42 PRO HD2 H 1 3.404 0.001 . 2 . . . . 513 PRO HD2 . 17529 1 315 . 1 1 42 42 PRO HD3 H 1 3.284 0.002 . 2 . . . . 513 PRO HD3 . 17529 1 316 . 1 1 43 43 VAL H H 1 7.900 0.001 . 1 . . . . 514 VAL HN . 17529 1 317 . 1 1 43 43 VAL HA H 1 3.966 0.000 . 1 . . . . 514 VAL HA . 17529 1 318 . 1 1 43 43 VAL HB H 1 1.195 0.000 . 1 . . . . 514 VAL HB . 17529 1 319 . 1 1 43 43 VAL CA C 13 56.742 0.000 . 1 . . . . 514 VAL CA . 17529 1 320 . 1 1 43 43 VAL CB C 13 26.699 0.000 . 1 . . . . 514 VAL CB . 17529 1 321 . 1 1 44 44 HIS H H 1 7.707 0.000 . 1 . . . . 515 HIS HN . 17529 1 322 . 1 1 44 44 HIS HA H 1 4.256 0.000 . 1 . . . . 515 HIS HA . 17529 1 323 . 1 1 44 44 HIS HB2 H 1 2.703 0.000 . 2 . . . . 515 HIS HB2 . 17529 1 324 . 1 1 44 44 HIS HB3 H 1 2.570 0.000 . 2 . . . . 515 HIS HB3 . 17529 1 325 . 1 1 44 44 HIS HD1 H 1 6.525 0.001 . 1 . . . . 515 HIS HD1 . 17529 1 326 . 1 1 44 44 HIS HD2 H 1 6.524 0.000 . 1 . . . . 515 HIS HD2 . 17529 1 327 . 1 1 44 44 HIS HE1 H 1 6.968 0.005 . 1 . . . . 515 HIS HE1 . 17529 1 328 . 1 1 44 44 HIS CA C 13 51.256 0.000 . 1 . . . . 515 HIS CA . 17529 1 329 . 1 1 44 44 HIS CB C 13 25.011 0.000 . 1 . . . . 515 HIS CB . 17529 1 330 . 1 1 44 44 HIS N N 15 126.803 0.000 . 1 . . . . 515 HIS N . 17529 1 331 . 2 2 1 1 ALA HA H 1 4.064 0.000 . 1 . . . B 202 ALA HA . 17529 1 332 . 2 2 1 1 ALA H H 1 8.193 0.000 . 1 . . . B 202 ALA H1 . 17529 1 333 . 2 2 2 2 GLY H H 1 8.229 0.002 . 1 . . . B 203 GLY H . 17529 1 334 . 2 2 3 3 SEP H H 1 7.986 0.002 . 1 . . . B 204 SEP H . 17529 1 335 . 2 2 3 3 SEP HA H 1 4.515 0.001 . 1 . . . B 204 SEP HA . 17529 1 336 . 2 2 3 3 SEP HB2 H 1 3.641 0.009 . 1 . . . B 204 SEP HB2 . 17529 1 337 . 2 2 3 3 SEP HB3 H 1 3.601 0.001 . 1 . . . B 204 SEP HB3 . 17529 1 338 . 2 2 4 4 PRO HA H 1 4.207 0.003 . 1 . . . B 205 PRO HA . 17529 1 339 . 2 2 5 5 ASN H H 1 8.329 0.000 . 1 . . . B 206 ASN H . 17529 1 340 . 2 2 5 5 ASN HA H 1 4.425 0.000 . 1 . . . B 206 ASN HA . 17529 1 341 . 2 2 5 5 ASN HB2 H 1 2.574 0.000 . 2 . . . B 206 ASN HB2 . 17529 1 342 . 2 2 5 5 ASN HB3 H 1 2.467 0.000 . 2 . . . B 206 ASN HB3 . 17529 1 343 . 2 2 5 5 ASN HD21 H 1 7.475 0.002 . 2 . . . B 206 ASN HD21 . 17529 1 344 . 2 2 5 5 ASN HD22 H 1 6.872 0.000 . 2 . . . B 206 ASN HD22 . 17529 1 345 . 2 2 6 6 LEU H H 1 8.113 0.003 . 1 . . . B 207 LEU H . 17529 1 346 . 2 2 6 6 LEU HA H 1 4.151 0.004 . 1 . . . B 207 LEU HA . 17529 1 347 . 2 2 6 6 LEU HB2 H 1 1.359 0.010 . 2 . . . B 207 LEU HB2 . 17529 1 348 . 2 2 7 7 SEP H H 1 8.407 0.000 . 1 . . . B 208 SEP H . 17529 1 349 . 2 2 7 7 SEP HA H 1 4.537 0.001 . 1 . . . B 208 SEP HA . 17529 1 350 . 2 2 7 7 SEP HB2 H 1 3.807 0.002 . 2 . . . B 208 SEP HB2 . 17529 1 351 . 2 2 7 7 SEP HB3 H 1 3.774 0.002 . 2 . . . B 208 SEP HB3 . 17529 1 352 . 2 2 8 8 PRO HA H 1 4.158 0.000 . 1 . . . B 209 PRO HA . 17529 1 353 . 2 2 8 8 PRO HB2 H 1 2.028 0.000 . 2 . . . B 209 PRO HB2 . 17529 1 354 . 2 2 8 8 PRO HB3 H 1 1.768 0.001 . 2 . . . B 209 PRO HB3 . 17529 1 355 . 2 2 8 8 PRO HG2 H 1 1.655 0.002 . 2 . . . B 209 PRO HG2 . 17529 1 356 . 2 2 9 9 ASN H H 1 8.291 0.000 . 1 . . . B 210 ASN H . 17529 1 357 . 2 2 9 9 ASN HA H 1 4.409 0.000 . 1 . . . B 210 ASN HA . 17529 1 358 . 2 2 9 9 ASN HB2 H 1 2.558 0.000 . 2 . . . B 210 ASN HB2 . 17529 1 359 . 2 2 9 9 ASN HB3 H 1 2.490 0.000 . 2 . . . B 210 ASN HB3 . 17529 1 stop_ save_