data_17542 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17542 _Entry.Title ; Structure of the first domain of human Smurf1 in complex with a doubly phosphorylated human Smad1 derived peptide. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-22 _Entry.Accession_date 2011-03-22 _Entry.Last_release_date 2011-06-23 _Entry.Original_release_date 2011-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure of the first domain of human Smurf1 in complex with a doubly phosphorylated human Smad1 derived peptide.' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Macias . J. . 17542 2 Eric Aragon . . . 17542 3 Nina Goerner . . . 17542 4 Alexia-Ileana Zaromytidou . . . 17542 5 Qiaoran Xi . . . 17542 6 Albert Escobedo . . . 17542 7 Joan Massague . . . 17542 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' . 17542 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CDK . 17542 'signal transduction' . 17542 SMAD . 17542 SMURF . 17542 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17542 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 49 17542 '15N chemical shifts' 19 17542 '1H chemical shifts' 227 17542 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 . 17542 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17541 'first domain of human Smurf1 in complex with a phosphorylated human Smad1 derived peptide' 17542 BMRB 17543 'first domain of human Smurf1 in complex with a human Smad1 derived peptide' 17542 PDB 2LB0 'BMRB Entry Tracking System' 17542 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17542 _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 . . . 17542 1 2 Nina Goerner . . . 17542 1 3 Alexia-Ileana Zaromytidou . . . 17542 1 4 Qiaoran Xi . . . 17542 1 5 Albert Escobedo . . . 17542 1 6 Joan Massague . . . 17542 1 7 Maria Macias . J. . 17542 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17542 _Assembly.ID 1 _Assembly.Name 'human Smurf1 in complex with a doubly phosphorylated human Smad1 derived peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human Smurf1' 1 $Smurf1 A . yes native no no . . . 17542 1 2 'doubly phosphorylated human Smad1 derived peptide' 2 $Smad1 B . no native no no . . . 17542 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Smurf1 _Entity.Sf_category entity _Entity.Sf_framecode Smurf1 _Entity.Entry_ID 17542 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human Smurf1' _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 ; GAMELPEGYEQRTTVQGQVY FLHTQTGVSTWHDPRI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3878.262 _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 17541 . "human Smurf1" . . . . . 91.67 33 100.00 100.00 1.44e-14 . . . . 17542 1 2 no PDB 2LAZ . "Structure Of The First Ww Domain Of Human Smurf1 In Complex With A Mono-Phosphorylated Human Smad1 Derived Peptide" . . . . . 91.67 33 100.00 100.00 1.44e-14 . . . . 17542 1 3 no PDB 2LB0 . "Structure Of The First Ww Domain Of Human Smurf1 In Complex With A Di- Phosphorylated Human Smad1 Derived Peptide" . . . . . 100.00 36 100.00 100.00 4.83e-17 . . . . 17542 1 4 no DBJ BAB13451 . "KIAA1625 protein [Homo sapiens]" . . . . . 91.67 757 100.00 100.00 4.58e-13 . . . . 17542 1 5 no DBJ BAB29770 . "unnamed protein product [Mus musculus]" . . . . . 91.67 553 100.00 100.00 4.27e-13 . . . . 17542 1 6 no DBJ BAE32623 . "unnamed protein product [Mus musculus]" . . . . . 91.67 731 100.00 100.00 4.65e-13 . . . . 17542 1 7 no DBJ BAG11347 . "E3 ubiquitin-protein ligase SMURF1 [synthetic construct]" . . . . . 91.67 757 100.00 100.00 4.58e-13 . . . . 17542 1 8 no GB AAC62434 . "similar to NEDD-4 (KIA0093); similar to P46934 (PID:g1171682) [Homo sapiens]" . . . . . 91.67 712 100.00 100.00 4.38e-13 . . . . 17542 1 9 no GB AAF08298 . "E3 ubiquitin ligase SMURF1 [Homo sapiens]" . . . . . 91.67 722 100.00 100.00 4.26e-13 . . . . 17542 1 10 no GB AAH29097 . "SMAD specific E3 ubiquitin protein ligase 1 [Mus musculus]" . . . . . 91.67 728 100.00 100.00 4.54e-13 . . . . 17542 1 11 no GB AAH59201 . "WW domain containing E3 ubiquitin protein ligase 1 [Danio rerio]" . . . . . 91.67 731 96.97 100.00 9.71e-13 . . . . 17542 1 12 no GB AAI36805 . "SMURF1 protein [Homo sapiens]" . . . . . 91.67 728 100.00 100.00 4.29e-13 . . . . 17542 1 13 no REF NP_001001943 . "E3 ubiquitin-protein ligase SMURF1 [Danio rerio]" . . . . . 91.67 731 96.97 100.00 9.71e-13 . . . . 17542 1 14 no REF NP_001033716 . "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Mus musculus]" . . . . . 91.67 731 100.00 100.00 4.38e-13 . . . . 17542 1 15 no REF NP_001103068 . "E3 ubiquitin-protein ligase SMURF1 [Rattus norvegicus]" . . . . . 91.67 728 100.00 100.00 4.41e-13 . . . . 17542 1 16 no REF NP_001186776 . "E3 ubiquitin-protein ligase SMURF1 isoform 3 [Homo sapiens]" . . . . . 91.67 728 100.00 100.00 4.29e-13 . . . . 17542 1 17 no REF NP_001244560 . "E3 ubiquitin-protein ligase SMURF1 [Macaca mulatta]" . . . . . 91.67 728 100.00 100.00 4.29e-13 . . . . 17542 1 18 no SP Q9CUN6 . "RecName: Full=E3 ubiquitin-protein ligase SMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName: Full=SMAD-spe" . . . . . 91.67 731 100.00 100.00 4.38e-13 . . . . 17542 1 19 no SP Q9HCE7 . "RecName: Full=E3 ubiquitin-protein ligase SMURF1; Short=hSMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName" . . . . . 91.67 757 100.00 100.00 4.58e-13 . . . . 17542 1 20 no TPG DAA15146 . "TPA: Smad ubiquitination regulatory factor 1-like [Bos taurus]" . . . . . 91.67 837 100.00 100.00 4.71e-13 . . . . 17542 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 1 232 GLY . 17542 1 2 233 ALA . 17542 1 3 234 MET . 17542 1 4 235 GLU . 17542 1 5 236 LEU . 17542 1 6 237 PRO . 17542 1 7 238 GLU . 17542 1 8 239 GLY . 17542 1 9 240 TYR . 17542 1 10 241 GLU . 17542 1 11 242 GLN . 17542 1 12 243 ARG . 17542 1 13 244 THR . 17542 1 14 245 THR . 17542 1 15 246 VAL . 17542 1 16 247 GLN . 17542 1 17 248 GLY . 17542 1 18 249 GLN . 17542 1 19 250 VAL . 17542 1 20 251 TYR . 17542 1 21 252 PHE . 17542 1 22 253 LEU . 17542 1 23 254 HIS . 17542 1 24 255 THR . 17542 1 25 256 GLN . 17542 1 26 257 THR . 17542 1 27 258 GLY . 17542 1 28 259 VAL . 17542 1 29 260 SER . 17542 1 30 261 THR . 17542 1 31 262 TRP . 17542 1 32 263 HIS . 17542 1 33 264 ASP . 17542 1 34 265 PRO . 17542 1 35 266 ARG . 17542 1 36 267 ILE . 17542 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 17542 1 . ALA 2 2 17542 1 . MET 3 3 17542 1 . GLU 4 4 17542 1 . LEU 5 5 17542 1 . PRO 6 6 17542 1 . GLU 7 7 17542 1 . GLY 8 8 17542 1 . TYR 9 9 17542 1 . GLU 10 10 17542 1 . GLN 11 11 17542 1 . ARG 12 12 17542 1 . THR 13 13 17542 1 . THR 14 14 17542 1 . VAL 15 15 17542 1 . GLN 16 16 17542 1 . GLY 17 17 17542 1 . GLN 18 18 17542 1 . VAL 19 19 17542 1 . TYR 20 20 17542 1 . PHE 21 21 17542 1 . LEU 22 22 17542 1 . HIS 23 23 17542 1 . THR 24 24 17542 1 . GLN 25 25 17542 1 . THR 26 26 17542 1 . GLY 27 27 17542 1 . VAL 28 28 17542 1 . SER 29 29 17542 1 . THR 30 30 17542 1 . TRP 31 31 17542 1 . HIS 32 32 17542 1 . ASP 33 33 17542 1 . PRO 34 34 17542 1 . ARG 35 35 17542 1 . ILE 36 36 17542 1 stop_ save_ save_Smad1 _Entity.Sf_category entity _Entity.Sf_framecode Smad1 _Entity.Entry_ID 17542 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'doubly phosphorylated human Smad1 derived peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TSXDPGXPFQ _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 1181.993 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . THR . 17542 2 2 . SER . 17542 2 3 . SEP . 17542 2 4 . ASP . 17542 2 5 . PRO . 17542 2 6 . GLY . 17542 2 7 . SEP . 17542 2 8 . PRO . 17542 2 9 . PHE . 17542 2 10 . GLN . 17542 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . THR 1 1 17542 2 . SER 2 2 17542 2 . SEP 3 3 17542 2 . ASP 4 4 17542 2 . PRO 5 5 17542 2 . GLY 6 6 17542 2 . SEP 7 7 17542 2 . PRO 8 8 17542 2 . PHE 9 9 17542 2 . GLN 10 10 17542 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 17542 _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 $Smurf1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17542 1 2 2 $Smad1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17542 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 17542 _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 $Smurf1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pETM11 . . . . . . 17542 1 2 2 $Smad1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17542 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 17542 _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 Thu Apr 14 11:27:32 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 17542 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17542 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17542 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 17542 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 17542 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 17542 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 17542 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 17542 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 17542 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 . 17542 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 17542 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 17542 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 17542 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 17542 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 17542 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 17542 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 17542 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 17542 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 17542 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 17542 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 17542 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 17542 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 17542 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 17542 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 17542 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 17542 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 17542 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 17542 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 . 17542 SEP 2 . SING N H no N 2 . 17542 SEP 3 . SING N H2 no N 3 . 17542 SEP 4 . SING CA CB no N 4 . 17542 SEP 5 . SING CA C no N 5 . 17542 SEP 6 . SING CA HA no N 6 . 17542 SEP 7 . SING CB OG no N 7 . 17542 SEP 8 . SING CB HB2 no N 8 . 17542 SEP 9 . SING CB HB3 no N 9 . 17542 SEP 10 . SING OG P no N 10 . 17542 SEP 11 . DOUB C O no N 11 . 17542 SEP 12 . SING C OXT no N 12 . 17542 SEP 13 . SING OXT HXT no N 13 . 17542 SEP 14 . DOUB P O1P no N 14 . 17542 SEP 15 . SING P O2P no N 15 . 17542 SEP 16 . SING P O3P no N 16 . 17542 SEP 17 . SING O2P HOP2 no N 17 . 17542 SEP 18 . SING O3P HOP3 no N 18 . 17542 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Sample.Sf_category sample _Sample.Sf_framecode H _Sample.Entry_ID 17542 _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 Smurf1 'natural abundance' . . 1 $Smurf1 . . 1 . . mM . . . . 17542 1 2 Smad1 'natural abundance' . . 2 $Smad1 . . 3 . . mM . . . . 17542 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17542 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17542 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17542 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17542 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17542 1 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 17542 _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 Smurf1 '[U-100% 15N]' . . 1 $Smurf1 . . 1 . . mM . . . . 17542 2 2 Smad1 'natural abundance' . . 2 $Smad1 . . 3 . . mM . . . . 17542 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17542 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17542 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17542 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17542 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17542 2 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 17542 _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 Smurf1 '[U-100% 13C; U-100% 15N]' . . 1 $Smurf1 . . 1 . . mM . . . . 17542 3 2 Smad1 'natural abundance' . . 2 $Smad1 . . 3 . . mM . . . . 17542 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17542 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17542 3 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17542 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17542 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17542 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 17542 _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 17542 1 pH 7 . pH 17542 1 pressure 1 . atm 17542 1 temperature 285 . K 17542 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17542 _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' . . 17542 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17542 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17542 _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.' . . 17542 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17542 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17542 _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' . . 17542 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17542 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17542 _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' . . 17542 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17542 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 17542 _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 17542 _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 . . . 17542 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 17542 _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 . . . . . . . . . . . . . . . . 17542 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17542 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17542 1 4 '3D HNCACB' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17542 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17542 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 17542 _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 . . . . . . . . . 17542 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17542 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17542 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 17542 _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' . . . 17542 1 2 '2D 1H-1H TOCSY' . . . 17542 1 5 '2D 1H-15N HSQC' . . . 17542 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 4 4 GLU HA H 1 3.985 0.000 . 1 . . . A 235 GLU HA . 17542 1 2 . 1 1 4 4 GLU HB2 H 1 1.666 0.004 . 2 . . . A 235 GLU HB2 . 17542 1 3 . 1 1 4 4 GLU HB3 H 1 1.488 0.000 . 2 . . . A 235 GLU HB3 . 17542 1 4 . 1 1 4 4 GLU HG2 H 1 2.051 0.000 . 2 . . . A 235 GLU HG2 . 17542 1 5 . 1 1 4 4 GLU HG3 H 1 1.981 0.000 . 2 . . . A 235 GLU HG3 . 17542 1 6 . 1 1 4 4 GLU H H 1 7.839 0.000 . 1 . . . A 235 GLU HN . 17542 1 7 . 1 1 5 5 LEU HA H 1 4.116 0.001 . 1 . . . A 236 LEU HA . 17542 1 8 . 1 1 5 5 LEU HB2 H 1 1.487 0.000 . 2 . . . A 236 LEU HB2 . 17542 1 9 . 1 1 5 5 LEU HB3 H 1 1.220 0.000 . 2 . . . A 236 LEU HB3 . 17542 1 10 . 1 1 5 5 LEU HG H 1 1.504 0.005 . 1 . . . A 236 LEU HG . 17542 1 11 . 1 1 5 5 LEU HD11 H 1 0.749 0.000 . 1 . . . A 236 LEU HD12 . 17542 1 12 . 1 1 5 5 LEU HD12 H 1 0.749 0.000 . 1 . . . A 236 LEU HD12 . 17542 1 13 . 1 1 5 5 LEU HD13 H 1 0.749 0.000 . 1 . . . A 236 LEU HD12 . 17542 1 14 . 1 1 5 5 LEU HD21 H 1 0.589 0.007 . 1 . . . A 236 LEU HD22 . 17542 1 15 . 1 1 5 5 LEU HD22 H 1 0.589 0.007 . 1 . . . A 236 LEU HD22 . 17542 1 16 . 1 1 5 5 LEU HD23 H 1 0.589 0.007 . 1 . . . A 236 LEU HD22 . 17542 1 17 . 1 1 5 5 LEU H H 1 8.389 0.002 . 1 . . . A 236 LEU HN . 17542 1 18 . 1 1 6 6 PRO HA H 1 4.241 0.000 . 1 . . . A 237 PRO HA . 17542 1 19 . 1 1 6 6 PRO HB2 H 1 2.063 0.000 . 2 . . . A 237 PRO HB2 . 17542 1 20 . 1 1 6 6 PRO HB3 H 1 1.799 0.000 . 2 . . . A 237 PRO HB3 . 17542 1 21 . 1 1 6 6 PRO HG2 H 1 1.746 0.004 . 2 . . . A 237 PRO HG2 . 17542 1 22 . 1 1 6 6 PRO HG3 H 1 1.652 0.002 . 2 . . . A 237 PRO HG3 . 17542 1 23 . 1 1 6 6 PRO HD2 H 1 3.378 0.000 . 2 . . . A 237 PRO HD2 . 17542 1 24 . 1 1 6 6 PRO HD3 H 1 2.922 0.000 . 2 . . . A 237 PRO HD3 . 17542 1 25 . 1 1 6 6 PRO CA C 13 60.643 0.000 . 1 . . . A 237 PRO CA . 17542 1 26 . 1 1 6 6 PRO CB C 13 29.616 0.000 . 1 . . . A 237 PRO CB . 17542 1 27 . 1 1 7 7 GLU HA H 1 3.879 0.000 . 1 . . . A 238 GLU HA . 17542 1 28 . 1 1 7 7 GLU HB2 H 1 1.851 0.000 . 2 . . . A 238 GLU HB2 . 17542 1 29 . 1 1 7 7 GLU HB3 H 1 1.783 0.002 . 2 . . . A 238 GLU HB3 . 17542 1 30 . 1 1 7 7 GLU HG2 H 1 2.103 0.002 . 2 . . . A 238 GLU HG2 . 17542 1 31 . 1 1 7 7 GLU HG3 H 1 2.057 0.002 . 2 . . . A 238 GLU HG3 . 17542 1 32 . 1 1 7 7 GLU H H 1 8.360 0.000 . 1 . . . A 238 GLU HN . 17542 1 33 . 1 1 7 7 GLU CA C 13 54.703 0.000 . 1 . . . A 238 GLU CA . 17542 1 34 . 1 1 7 7 GLU CB C 13 27.031 0.000 . 1 . . . A 238 GLU CB . 17542 1 35 . 1 1 7 7 GLU N N 15 121.714 0.000 . 1 . . . A 238 GLU N . 17542 1 36 . 1 1 8 8 GLY HA2 H 1 3.369 0.001 . 1 . . . A 239 GLY HA2 . 17542 1 37 . 1 1 8 8 GLY HA3 H 1 3.832 0.000 . 1 . . . A 239 GLY HA3 . 17542 1 38 . 1 1 8 8 GLY H H 1 8.598 0.003 . 1 . . . A 239 GLY HN . 17542 1 39 . 1 1 8 8 GLY CA C 13 42.404 0.002 . 1 . . . A 239 GLY CA . 17542 1 40 . 1 1 8 8 GLY N N 15 111.421 0.000 . 1 . . . A 239 GLY N . 17542 1 41 . 1 1 9 9 TYR HA H 1 5.326 0.001 . 1 . . . A 240 TYR HA . 17542 1 42 . 1 1 9 9 TYR HB2 H 1 2.760 0.003 . 1 . . . A 240 TYR HB2 . 17542 1 43 . 1 1 9 9 TYR HB3 H 1 2.524 0.007 . 2 . . . A 240 TYR HB3 . 17542 1 44 . 1 1 9 9 TYR HD2 H 1 6.760 0.074 . 1 . . . A 240 TYR HD2 . 17542 1 45 . 1 1 9 9 TYR HE2 H 1 6.641 0.002 . 1 . . . A 240 TYR HE2 . 17542 1 46 . 1 1 9 9 TYR H H 1 7.637 0.003 . 1 . . . A 240 TYR HN . 17542 1 47 . 1 1 9 9 TYR CA C 13 55.122 0.002 . 1 . . . A 240 TYR CA . 17542 1 48 . 1 1 9 9 TYR CB C 13 39.539 0.000 . 1 . . . A 240 TYR CB . 17542 1 49 . 1 1 9 9 TYR N N 15 117.481 0.005 . 1 . . . A 240 TYR N . 17542 1 50 . 1 1 10 10 GLU HA H 1 4.465 0.000 . 1 . . . A 241 GLU HA . 17542 1 51 . 1 1 10 10 GLU HB2 H 1 1.776 0.001 . 2 . . . A 241 GLU HB2 . 17542 1 52 . 1 1 10 10 GLU HB3 H 1 1.533 0.000 . 2 . . . A 241 GLU HB3 . 17542 1 53 . 1 1 10 10 GLU HG2 H 1 1.997 0.005 . 2 . . . A 241 GLU HG2 . 17542 1 54 . 1 1 10 10 GLU HG3 H 1 1.858 0.006 . 2 . . . A 241 GLU HG3 . 17542 1 55 . 1 1 10 10 GLU H H 1 9.035 0.001 . 1 . . . A 241 GLU HN . 17542 1 56 . 1 1 10 10 GLU CA C 13 52.187 0.000 . 1 . . . A 241 GLU CA . 17542 1 57 . 1 1 10 10 GLU CB C 13 31.363 0.001 . 1 . . . A 241 GLU CB . 17542 1 58 . 1 1 10 10 GLU N N 15 118.898 0.010 . 1 . . . A 241 GLU N . 17542 1 59 . 1 1 11 11 GLN HA H 1 4.270 0.003 . 1 . . . A 242 GLN HA . 17542 1 60 . 1 1 11 11 GLN HB2 H 1 1.601 0.002 . 1 . . . A 242 GLN HB2 . 17542 1 61 . 1 1 11 11 GLN HG2 H 1 1.717 0.006 . 1 . . . A 242 GLN HG2 . 17542 1 62 . 1 1 11 11 GLN HE21 H 1 6.818 0.000 . 1 . . . A 242 GLN HE21 . 17542 1 63 . 1 1 11 11 GLN HE22 H 1 6.682 0.000 . 1 . . . A 242 GLN HE22 . 17542 1 64 . 1 1 11 11 GLN H H 1 8.749 0.001 . 1 . . . A 242 GLN HN . 17542 1 65 . 1 1 11 11 GLN CA C 13 53.096 0.003 . 1 . . . A 242 GLN CA . 17542 1 66 . 1 1 11 11 GLN CB C 13 27.450 0.004 . 1 . . . A 242 GLN CB . 17542 1 67 . 1 1 11 11 GLN N N 15 124.736 0.000 . 1 . . . A 242 GLN N . 17542 1 68 . 1 1 12 12 ARG HA H 1 4.227 0.000 . 1 . . . A 243 ARG HA . 17542 1 69 . 1 1 12 12 ARG HB2 H 1 0.432 0.000 . 1 . . . A 243 ARG HB2 . 17542 1 70 . 1 1 12 12 ARG HB3 H 1 -0.290 0.000 . 2 . . . A 243 ARG HB3 . 17542 1 71 . 1 1 12 12 ARG HG2 H 1 1.111 0.032 . 2 . . . A 243 ARG HG2 . 17542 1 72 . 1 1 12 12 ARG HG3 H 1 0.945 0.000 . 2 . . . A 243 ARG HG3 . 17542 1 73 . 1 1 12 12 ARG HD2 H 1 2.959 0.001 . 2 . . . A 243 ARG HD2 . 17542 1 74 . 1 1 12 12 ARG HD3 H 1 2.733 0.000 . 2 . . . A 243 ARG HD3 . 17542 1 75 . 1 1 12 12 ARG H H 1 8.182 0.003 . 1 . . . A 243 ARG HN . 17542 1 76 . 1 1 12 12 ARG CA C 13 53.934 0.002 . 1 . . . A 243 ARG CA . 17542 1 77 . 1 1 12 12 ARG CB C 13 28.289 0.000 . 1 . . . A 243 ARG CB . 17542 1 78 . 1 1 12 12 ARG N N 15 126.899 0.005 . 1 . . . A 243 ARG N . 17542 1 79 . 1 1 13 13 THR HA H 1 5.137 0.000 . 1 . . . A 244 THR HA . 17542 1 80 . 1 1 13 13 THR HB H 1 3.667 0.000 . 1 . . . A 244 THR HB . 17542 1 81 . 1 1 13 13 THR HG21 H 1 0.916 0.002 . 1 . . . A 244 THR HG22 . 17542 1 82 . 1 1 13 13 THR HG22 H 1 0.916 0.002 . 1 . . . A 244 THR HG22 . 17542 1 83 . 1 1 13 13 THR HG23 H 1 0.916 0.002 . 1 . . . A 244 THR HG22 . 17542 1 84 . 1 1 13 13 THR H H 1 7.782 0.002 . 1 . . . A 244 THR HN . 17542 1 85 . 1 1 13 13 THR CA C 13 59.455 0.002 . 1 . . . A 244 THR CA . 17542 1 86 . 1 1 13 13 THR CB C 13 67.335 0.001 . 1 . . . A 244 THR CB . 17542 1 87 . 1 1 13 13 THR N N 15 115.913 0.003 . 1 . . . A 244 THR N . 17542 1 88 . 1 1 14 14 THR HA H 1 4.547 0.000 . 1 . . . A 245 THR HA . 17542 1 89 . 1 1 14 14 THR HB H 1 3.659 0.000 . 1 . . . A 245 THR HB . 17542 1 90 . 1 1 14 14 THR HG21 H 1 1.371 0.006 . 1 . . . A 245 THR HG22 . 17542 1 91 . 1 1 14 14 THR HG22 H 1 1.371 0.006 . 1 . . . A 245 THR HG22 . 17542 1 92 . 1 1 14 14 THR HG23 H 1 1.371 0.006 . 1 . . . A 245 THR HG22 . 17542 1 93 . 1 1 14 14 THR H H 1 9.182 0.020 . 1 . . . A 245 THR HN . 17542 1 94 . 1 1 14 14 THR CA C 13 59.356 0.000 . 1 . . . A 245 THR CA . 17542 1 95 . 1 1 14 14 THR CB C 13 67.212 0.000 . 1 . . . A 245 THR CB . 17542 1 96 . 1 1 14 14 THR N N 15 117.481 0.005 . 1 . . . A 245 THR N . 17542 1 97 . 1 1 15 15 VAL HA H 1 4.147 0.004 . 1 . . . A 246 VAL HA . 17542 1 98 . 1 1 15 15 VAL HB H 1 1.646 0.006 . 1 . . . A 246 VAL HB . 17542 1 99 . 1 1 15 15 VAL HG11 H 1 0.712 0.000 . 1 . . . A 246 VAL HG12 . 17542 1 100 . 1 1 15 15 VAL HG12 H 1 0.712 0.000 . 1 . . . A 246 VAL HG12 . 17542 1 101 . 1 1 15 15 VAL HG13 H 1 0.712 0.000 . 1 . . . A 246 VAL HG12 . 17542 1 102 . 1 1 15 15 VAL HG21 H 1 0.616 0.001 . 1 . . . A 246 VAL HG22 . 17542 1 103 . 1 1 15 15 VAL HG22 H 1 0.616 0.001 . 1 . . . A 246 VAL HG22 . 17542 1 104 . 1 1 15 15 VAL HG23 H 1 0.616 0.001 . 1 . . . A 246 VAL HG22 . 17542 1 105 . 1 1 15 15 VAL H H 1 7.465 0.000 . 1 . . . A 246 VAL HN . 17542 1 106 . 1 1 15 15 VAL CA C 13 60.293 0.000 . 1 . . . A 246 VAL CA . 17542 1 107 . 1 1 15 15 VAL CB C 13 30.106 0.006 . 1 . . . A 246 VAL CB . 17542 1 108 . 1 1 15 15 VAL N N 15 123.751 0.003 . 1 . . . A 246 VAL N . 17542 1 109 . 1 1 16 16 GLN HA H 1 4.161 0.004 . 1 . . . A 247 GLN HA . 17542 1 110 . 1 1 16 16 GLN HB2 H 1 1.365 0.002 . 2 . . . A 247 GLN HB2 . 17542 1 111 . 1 1 16 16 GLN HB3 H 1 0.837 0.001 . 2 . . . A 247 GLN HB3 . 17542 1 112 . 1 1 16 16 GLN HG2 H 1 2.142 0.002 . 1 . . . A 247 GLN HG2 . 17542 1 113 . 1 1 16 16 GLN HG3 H 1 1.988 0.009 . 1 . . . A 247 GLN HG3 . 17542 1 114 . 1 1 16 16 GLN HE21 H 1 7.420 0.093 . 2 . . . A 247 GLN HE21 . 17542 1 115 . 1 1 16 16 GLN HE22 H 1 6.697 0.003 . 2 . . . A 247 GLN HE22 . 17542 1 116 . 1 1 16 16 GLN H H 1 8.127 0.000 . 1 . . . A 247 GLN HN . 17542 1 117 . 1 1 16 16 GLN CA C 13 55.052 0.003 . 1 . . . A 247 GLN CA . 17542 1 118 . 1 1 16 16 GLN CB C 13 27.380 0.004 . 1 . . . A 247 GLN CB . 17542 1 119 . 1 1 16 16 GLN N N 15 129.811 0.001 . 1 . . . A 247 GLN N . 17542 1 120 . 1 1 17 17 GLY HA2 H 1 3.382 0.000 . 1 . . . A 248 GLY HA2 . 17542 1 121 . 1 1 17 17 GLY HA3 H 1 4.003 0.000 . 1 . . . A 248 GLY HA3 . 17542 1 122 . 1 1 17 17 GLY H H 1 7.927 0.002 . 1 . . . A 248 GLY HN . 17542 1 123 . 1 1 17 17 GLY CA C 13 42.474 0.005 . 1 . . . A 248 GLY CA . 17542 1 124 . 1 1 17 17 GLY N N 15 112.150 0.000 . 1 . . . A 248 GLY N . 17542 1 125 . 1 1 18 18 GLN HA H 1 4.310 0.000 . 1 . . . A 249 GLN HA . 17542 1 126 . 1 1 18 18 GLN HB2 H 1 1.997 0.000 . 1 . . . A 249 GLN HB2 . 17542 1 127 . 1 1 18 18 GLN HB3 H 1 1.374 0.000 . 1 . . . A 249 GLN HB3 . 17542 1 128 . 1 1 18 18 GLN HG2 H 1 2.156 0.000 . 1 . . . A 249 GLN HG2 . 17542 1 129 . 1 1 18 18 GLN HG3 H 1 2.006 0.000 . 1 . . . A 249 GLN HG3 . 17542 1 130 . 1 1 18 18 GLN HE21 H 1 7.342 0.004 . 1 . . . A 249 GLN HE21 . 17542 1 131 . 1 1 18 18 GLN HE22 H 1 6.464 0.009 . 2 . . . A 249 GLN HE22 . 17542 1 132 . 1 1 18 18 GLN H H 1 8.000 0.000 . 1 . . . A 249 GLN HN . 17542 1 133 . 1 1 18 18 GLN CA C 13 53.236 0.006 . 1 . . . A 249 GLN CA . 17542 1 134 . 1 1 18 18 GLN CB C 13 26.689 0.002 . 1 . . . A 249 GLN CB . 17542 1 135 . 1 1 18 18 GLN N N 15 120.524 0.000 . 1 . . . A 249 GLN N . 17542 1 136 . 1 1 19 19 VAL HA H 1 4.430 0.000 . 1 . . . A 250 VAL HA . 17542 1 137 . 1 1 19 19 VAL HB H 1 1.668 0.000 . 1 . . . A 250 VAL HB . 17542 1 138 . 1 1 19 19 VAL HG11 H 1 0.737 0.009 . 1 . . . A 250 VAL HG12 . 17542 1 139 . 1 1 19 19 VAL HG12 H 1 0.737 0.009 . 1 . . . A 250 VAL HG12 . 17542 1 140 . 1 1 19 19 VAL HG13 H 1 0.737 0.009 . 1 . . . A 250 VAL HG12 . 17542 1 141 . 1 1 19 19 VAL HG21 H 1 0.436 0.000 . 1 . . . A 250 VAL HG22 . 17542 1 142 . 1 1 19 19 VAL HG22 H 1 0.436 0.000 . 1 . . . A 250 VAL HG22 . 17542 1 143 . 1 1 19 19 VAL HG23 H 1 0.436 0.000 . 1 . . . A 250 VAL HG22 . 17542 1 144 . 1 1 19 19 VAL H H 1 8.509 0.031 . 1 . . . A 250 VAL HN . 17542 1 145 . 1 1 19 19 VAL CA C 13 60.363 0.002 . 1 . . . A 250 VAL CA . 17542 1 146 . 1 1 19 19 VAL CB C 13 31.743 0.000 . 1 . . . A 250 VAL CB . 17542 1 147 . 1 1 20 20 TYR HA H 1 4.438 0.003 . 1 . . . A 251 TYR HA . 17542 1 148 . 1 1 20 20 TYR HB2 H 1 2.324 0.004 . 1 . . . A 251 TYR HB2 . 17542 1 149 . 1 1 20 20 TYR HB3 H 1 2.176 0.003 . 2 . . . A 251 TYR HB3 . 17542 1 150 . 1 1 20 20 TYR HD2 H 1 6.518 0.501 . 1 . . . A 251 TYR HD2 . 17542 1 151 . 1 1 20 20 TYR HE2 H 1 6.128 0.004 . 1 . . . A 251 TYR HE2 . 17542 1 152 . 1 1 20 20 TYR H H 1 8.400 0.000 . 1 . . . A 251 TYR HN . 17542 1 153 . 1 1 20 20 TYR CA C 13 56.310 0.003 . 1 . . . A 251 TYR CA . 17542 1 154 . 1 1 20 20 TYR CB C 13 37.862 0.000 . 1 . . . A 251 TYR CB . 17542 1 155 . 1 1 20 20 TYR N N 15 122.046 0.000 . 1 . . . A 251 TYR N . 17542 1 156 . 1 1 21 21 PHE HA H 1 4.930 0.001 . 1 . . . A 252 PHE HA . 17542 1 157 . 1 1 21 21 PHE HB2 H 1 2.720 0.000 . 1 . . . A 252 PHE HB2 . 17542 1 158 . 1 1 21 21 PHE HB3 H 1 2.538 0.004 . 1 . . . A 252 PHE HB3 . 17542 1 159 . 1 1 21 21 PHE HD2 H 1 6.695 0.000 . 1 . . . A 252 PHE HD2 . 17542 1 160 . 1 1 21 21 PHE HE2 H 1 7.034 0.000 . 3 . . . A 252 PHE HE2 . 17542 1 161 . 1 1 21 21 PHE HZ H 1 6.990 0.002 . 1 . . . A 252 PHE HZ . 17542 1 162 . 1 1 21 21 PHE H H 1 8.597 0.007 . 1 . . . A 252 PHE HN . 17542 1 163 . 1 1 21 21 PHE CA C 13 54.913 0.001 . 1 . . . A 252 PHE CA . 17542 1 164 . 1 1 21 21 PHE CB C 13 36.644 0.000 . 1 . . . A 252 PHE CB . 17542 1 165 . 1 1 21 21 PHE N N 15 126.314 0.006 . 1 . . . A 252 PHE N . 17542 1 166 . 1 1 22 22 LEU HA H 1 4.752 0.000 . 1 . . . A 253 LEU HA . 17542 1 167 . 1 1 22 22 LEU HB2 H 1 1.339 0.000 . 1 . . . A 253 LEU HB2 . 17542 1 168 . 1 1 22 22 LEU HB3 H 1 0.957 0.000 . 1 . . . A 253 LEU HB3 . 17542 1 169 . 1 1 22 22 LEU HG H 1 0.889 0.000 . 1 . . . A 253 LEU HG . 17542 1 170 . 1 1 22 22 LEU HD11 H 1 0.551 0.000 . 1 . . . A 253 LEU HD12 . 17542 1 171 . 1 1 22 22 LEU HD12 H 1 0.551 0.000 . 1 . . . A 253 LEU HD12 . 17542 1 172 . 1 1 22 22 LEU HD13 H 1 0.551 0.000 . 1 . . . A 253 LEU HD12 . 17542 1 173 . 1 1 22 22 LEU HD21 H 1 0.514 0.000 . 1 . . . A 253 LEU HD22 . 17542 1 174 . 1 1 22 22 LEU HD22 H 1 0.514 0.000 . 1 . . . A 253 LEU HD22 . 17542 1 175 . 1 1 22 22 LEU HD23 H 1 0.514 0.000 . 1 . . . A 253 LEU HD22 . 17542 1 176 . 1 1 22 22 LEU H H 1 8.979 0.001 . 1 . . . A 253 LEU HN . 17542 1 177 . 1 1 23 23 HIS HA H 1 4.220 0.003 . 1 . . . A 254 HIS HA . 17542 1 178 . 1 1 23 23 HIS HB2 H 1 3.003 0.002 . 2 . . . A 254 HIS HB2 . 17542 1 179 . 1 1 23 23 HIS HB3 H 1 2.296 0.001 . 2 . . . A 254 HIS HB3 . 17542 1 180 . 1 1 23 23 HIS HD1 H 1 5.793 0.000 . 1 . . . A 254 HIS HD1 . 17542 1 181 . 1 1 23 23 HIS HE1 H 1 7.502 0.005 . 1 . . . A 254 HIS HE1 . 17542 1 182 . 1 1 23 23 HIS H H 1 8.653 0.004 . 1 . . . A 254 HIS HN . 17542 1 183 . 1 1 24 24 THR HA H 1 3.659 0.003 . 1 . . . A 255 THR HA . 17542 1 184 . 1 1 24 24 THR HB H 1 3.292 0.204 . 1 . . . A 255 THR HB . 17542 1 185 . 1 1 24 24 THR HG21 H 1 0.877 0.000 . 1 . . . A 255 THR HG22 . 17542 1 186 . 1 1 24 24 THR HG22 H 1 0.877 0.000 . 1 . . . A 255 THR HG22 . 17542 1 187 . 1 1 24 24 THR HG23 H 1 0.877 0.000 . 1 . . . A 255 THR HG22 . 17542 1 188 . 1 1 24 24 THR H H 1 7.833 0.001 . 1 . . . A 255 THR HN . 17542 1 189 . 1 1 24 24 THR CA C 13 58.896 0.000 . 1 . . . A 255 THR CA . 17542 1 190 . 1 1 24 24 THR CB C 13 67.158 0.003 . 1 . . . A 255 THR CB . 17542 1 191 . 1 1 25 25 GLN HA H 1 3.845 0.003 . 1 . . . A 256 GLN HA . 17542 1 192 . 1 1 25 25 GLN HB2 H 1 1.740 0.000 . 2 . . . A 256 GLN HB2 . 17542 1 193 . 1 1 25 25 GLN HG2 H 1 2.133 0.000 . 1 . . . A 256 GLN HG2 . 17542 1 194 . 1 1 25 25 GLN HG3 H 1 2.074 0.000 . 1 . . . A 256 GLN HG3 . 17542 1 195 . 1 1 25 25 GLN HE21 H 1 7.350 0.000 . 2 . . . A 256 GLN HE21 . 17542 1 196 . 1 1 25 25 GLN HE22 H 1 6.687 0.000 . 2 . . . A 256 GLN HE22 . 17542 1 197 . 1 1 25 25 GLN H H 1 8.686 0.000 . 1 . . . A 256 GLN HN . 17542 1 198 . 1 1 25 25 GLN CA C 13 55.775 0.001 . 1 . . . A 256 GLN CA . 17542 1 199 . 1 1 25 25 GLN CB C 13 27.310 0.000 . 1 . . . A 256 GLN CB . 17542 1 200 . 1 1 25 25 GLN N N 15 127.858 0.004 . 1 . . . A 256 GLN N . 17542 1 201 . 1 1 26 26 THR HA H 1 4.231 0.002 . 1 . . . A 257 THR HA . 17542 1 202 . 1 1 26 26 THR HB H 1 4.105 0.523 . 1 . . . A 257 THR HB . 17542 1 203 . 1 1 26 26 THR HG21 H 1 1.032 0.001 . 1 . . . A 257 THR HG22 . 17542 1 204 . 1 1 26 26 THR HG22 H 1 1.032 0.001 . 1 . . . A 257 THR HG22 . 17542 1 205 . 1 1 26 26 THR HG23 H 1 1.032 0.001 . 1 . . . A 257 THR HG22 . 17542 1 206 . 1 1 26 26 THR H H 1 7.402 0.000 . 1 . . . A 257 THR HN . 17542 1 207 . 1 1 26 26 THR CA C 13 59.665 0.006 . 1 . . . A 257 THR CA . 17542 1 208 . 1 1 26 26 THR CB C 13 67.237 0.004 . 1 . . . A 257 THR CB . 17542 1 209 . 1 1 27 27 GLY HA2 H 1 3.435 0.005 . 2 . . . A 258 GLY HA2 . 17542 1 210 . 1 1 27 27 GLY HA3 H 1 3.888 0.000 . 2 . . . A 258 GLY HA3 . 17542 1 211 . 1 1 27 27 GLY H H 1 8.360 0.000 . 1 . . . A 258 GLY HN . 17542 1 212 . 1 1 27 27 GLY CA C 13 43.103 0.003 . 1 . . . A 258 GLY CA . 17542 1 213 . 1 1 27 27 GLY N N 15 111.884 0.000 . 1 . . . A 258 GLY N . 17542 1 214 . 1 1 28 28 VAL HA H 1 3.839 0.000 . 1 . . . A 259 VAL HA . 17542 1 215 . 1 1 28 28 VAL HB H 1 1.730 0.004 . 1 . . . A 259 VAL HB . 17542 1 216 . 1 1 28 28 VAL HG11 H 1 0.751 0.000 . 1 . . . A 259 VAL HG12 . 17542 1 217 . 1 1 28 28 VAL HG12 H 1 0.751 0.000 . 1 . . . A 259 VAL HG12 . 17542 1 218 . 1 1 28 28 VAL HG13 H 1 0.751 0.000 . 1 . . . A 259 VAL HG12 . 17542 1 219 . 1 1 28 28 VAL HG21 H 1 0.732 0.000 . 1 . . . A 259 VAL HG22 . 17542 1 220 . 1 1 28 28 VAL HG22 H 1 0.732 0.000 . 1 . . . A 259 VAL HG22 . 17542 1 221 . 1 1 28 28 VAL HG23 H 1 0.732 0.000 . 1 . . . A 259 VAL HG22 . 17542 1 222 . 1 1 28 28 VAL H H 1 7.260 0.015 . 1 . . . A 259 VAL HN . 17542 1 223 . 1 1 28 28 VAL CA C 13 59.944 0.000 . 1 . . . A 259 VAL CA . 17542 1 224 . 1 1 28 28 VAL CB C 13 30.320 0.000 . 1 . . . A 259 VAL CB . 17542 1 225 . 1 1 29 29 SER HA H 1 5.483 0.007 . 1 . . . A 260 SER HA . 17542 1 226 . 1 1 29 29 SER HB2 H 1 3.450 0.001 . 2 . . . A 260 SER HB2 . 17542 1 227 . 1 1 29 29 SER HB3 H 1 3.369 0.000 . 2 . . . A 260 SER HB3 . 17542 1 228 . 1 1 29 29 SER H H 1 8.194 0.005 . 1 . . . A 260 SER HN . 17542 1 229 . 1 1 29 29 SER CA C 13 57.435 0.000 . 1 . . . A 260 SER CA . 17542 1 230 . 1 1 29 29 SER CB C 13 62.336 0.002 . 1 . . . A 260 SER CB . 17542 1 231 . 1 1 29 29 SER N N 15 125.199 0.000 . 1 . . . A 260 SER N . 17542 1 232 . 1 1 30 30 THR HA H 1 4.511 0.000 . 1 . . . A 261 THR HA . 17542 1 233 . 1 1 30 30 THR HB H 1 4.037 0.000 . 1 . . . A 261 THR HB . 17542 1 234 . 1 1 30 30 THR HG21 H 1 1.153 0.000 . 1 . . . A 261 THR HG22 . 17542 1 235 . 1 1 30 30 THR HG22 H 1 1.153 0.000 . 1 . . . A 261 THR HG22 . 17542 1 236 . 1 1 30 30 THR HG23 H 1 1.153 0.000 . 1 . . . A 261 THR HG22 . 17542 1 237 . 1 1 30 30 THR H H 1 9.035 0.000 . 1 . . . A 261 THR HN . 17542 1 238 . 1 1 30 30 THR CA C 13 59.144 0.000 . 1 . . . A 261 THR CA . 17542 1 239 . 1 1 30 30 THR CB C 13 67.315 0.000 . 1 . . . A 261 THR CB . 17542 1 240 . 1 1 31 31 TRP HA H 1 4.739 0.000 . 1 . . . A 262 TRP HA . 17542 1 241 . 1 1 31 31 TRP HB2 H 1 3.315 0.000 . 2 . . . A 262 TRP HB2 . 17542 1 242 . 1 1 31 31 TRP HB3 H 1 2.699 0.000 . 2 . . . A 262 TRP HB3 . 17542 1 243 . 1 1 31 31 TRP HD1 H 1 7.084 0.000 . 1 . . . A 262 TRP HD1 . 17542 1 244 . 1 1 31 31 TRP HE1 H 1 9.949 0.000 . 1 . . . A 262 TRP HE1 . 17542 1 245 . 1 1 31 31 TRP HE3 H 1 7.796 0.000 . 1 . . . A 262 TRP HE3 . 17542 1 246 . 1 1 31 31 TRP HZ2 H 1 7.100 0.002 . 1 . . . A 262 TRP HZ2 . 17542 1 247 . 1 1 31 31 TRP HZ3 H 1 6.632 0.002 . 1 . . . A 262 TRP HZ3 . 17542 1 248 . 1 1 31 31 TRP HH2 H 1 6.775 0.002 . 1 . . . A 262 TRP HH2 . 17542 1 249 . 1 1 31 31 TRP H H 1 8.506 0.002 . 1 . . . A 262 TRP HN . 17542 1 250 . 1 1 31 31 TRP CA C 13 60.992 0.000 . 1 . . . A 262 TRP CA . 17542 1 251 . 1 1 31 31 TRP CB C 13 30.502 0.000 . 1 . . . A 262 TRP CB . 17542 1 252 . 1 1 31 31 TRP N N 15 127.007 0.004 . 1 . . . A 262 TRP N . 17542 1 253 . 1 1 32 32 HIS HA H 1 4.430 0.002 . 1 . . . A 263 HIS HA . 17542 1 254 . 1 1 32 32 HIS HB2 H 1 2.794 0.001 . 1 . . . A 263 HIS HB2 . 17542 1 255 . 1 1 32 32 HIS HB3 H 1 2.715 0.005 . 2 . . . A 263 HIS HB3 . 17542 1 256 . 1 1 32 32 HIS HD1 H 1 7.097 0.003 . 1 . . . A 263 HIS HD1 . 17542 1 257 . 1 1 32 32 HIS HD2 H 1 7.090 0.002 . 1 . . . A 263 HIS HD2 . 17542 1 258 . 1 1 32 32 HIS HE1 H 1 7.799 0.001 . 1 . . . A 263 HIS HE1 . 17542 1 259 . 1 1 32 32 HIS H H 1 8.020 0.000 . 1 . . . A 263 HIS HN . 17542 1 260 . 1 1 32 32 HIS CA C 13 53.008 0.003 . 1 . . . A 263 HIS CA . 17542 1 261 . 1 1 32 32 HIS CB C 13 28.423 0.000 . 1 . . . A 263 HIS CB . 17542 1 262 . 1 1 33 33 ASP HA H 1 2.373 0.002 . 1 . . . A 264 ASP HA . 17542 1 263 . 1 1 33 33 ASP HB2 H 1 2.982 0.010 . 2 . . . A 264 ASP HB2 . 17542 1 264 . 1 1 33 33 ASP HB3 H 1 2.661 0.001 . 2 . . . A 264 ASP HB3 . 17542 1 265 . 1 1 33 33 ASP H H 1 8.139 0.003 . 1 . . . A 264 ASP HN . 17542 1 266 . 1 1 33 33 ASP CA C 13 49.134 0.007 . 1 . . . A 264 ASP CA . 17542 1 267 . 1 1 33 33 ASP CB C 13 38.771 0.074 . 1 . . . A 264 ASP CB . 17542 1 268 . 1 1 33 33 ASP N N 15 124.774 0.000 . 1 . . . A 264 ASP N . 17542 1 269 . 1 1 34 34 PRO HA H 1 4.000 0.000 . 1 . . . A 265 PRO HA . 17542 1 270 . 1 1 34 34 PRO HB2 H 1 0.909 0.000 . 2 . . . A 265 PRO HB2 . 17542 1 271 . 1 1 34 34 PRO HB3 H 1 0.727 0.001 . 2 . . . A 265 PRO HB3 . 17542 1 272 . 1 1 34 34 PRO HG2 H 1 1.820 0.001 . 2 . . . A 265 PRO HG2 . 17542 1 273 . 1 1 34 34 PRO HG3 H 1 1.160 0.000 . 2 . . . A 265 PRO HG3 . 17542 1 274 . 1 1 34 34 PRO HD2 H 1 2.096 0.005 . 2 . . . A 265 PRO HD2 . 17542 1 275 . 1 1 34 34 PRO HD3 H 1 2.013 0.006 . 2 . . . A 265 PRO HD3 . 17542 1 276 . 1 1 35 35 ARG HA H 1 3.737 0.001 . 1 . . . A 266 ARG HA . 17542 1 277 . 1 1 35 35 ARG HB2 H 1 1.623 0.003 . 1 . . . A 266 ARG HB2 . 17542 1 278 . 1 1 35 35 ARG HB3 H 1 1.543 0.003 . 1 . . . A 266 ARG HB3 . 17542 1 279 . 1 1 35 35 ARG HG2 H 1 1.384 0.004 . 1 . . . A 266 ARG HG2 . 17542 1 280 . 1 1 35 35 ARG HG3 H 1 1.033 0.002 . 1 . . . A 266 ARG HG3 . 17542 1 281 . 1 1 35 35 ARG HD2 H 1 2.869 0.006 . 1 . . . A 266 ARG HD2 . 17542 1 282 . 1 1 35 35 ARG HD3 H 1 2.775 0.000 . 1 . . . A 266 ARG HD3 . 17542 1 283 . 1 1 35 35 ARG HE H 1 8.148 0.000 . 1 . . . A 266 ARG HE . 17542 1 284 . 1 1 35 35 ARG H H 1 7.468 0.000 . 1 . . . A 266 ARG HN . 17542 1 285 . 1 1 36 36 ILE HA H 1 4.151 0.003 . 1 . . . A 267 ILE HA . 17542 1 286 . 1 1 36 36 ILE HB H 1 1.652 0.002 . 1 . . . A 267 ILE HB . 17542 1 287 . 1 1 36 36 ILE HG12 H 1 1.373 0.000 . 1 . . . A 267 ILE HG12 . 17542 1 288 . 1 1 36 36 ILE HG13 H 1 1.151 0.000 . 1 . . . A 267 ILE HG13 . 17542 1 289 . 1 1 36 36 ILE HG21 H 1 0.821 0.000 . 1 . . . A 267 ILE HG22 . 17542 1 290 . 1 1 36 36 ILE HG22 H 1 0.821 0.000 . 1 . . . A 267 ILE HG22 . 17542 1 291 . 1 1 36 36 ILE HG23 H 1 0.821 0.000 . 1 . . . A 267 ILE HG22 . 17542 1 292 . 1 1 36 36 ILE HD11 H 1 0.611 0.032 . 1 . . . A 267 ILE HD12 . 17542 1 293 . 1 1 36 36 ILE HD12 H 1 0.611 0.032 . 1 . . . A 267 ILE HD12 . 17542 1 294 . 1 1 36 36 ILE HD13 H 1 0.611 0.032 . 1 . . . A 267 ILE HD12 . 17542 1 295 . 1 1 36 36 ILE H H 1 8.128 0.005 . 1 . . . A 267 ILE HN . 17542 1 stop_ save_