data_17543 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17543 _Entry.Title ; Structure of the second domain of human Smurf1 in complex with a human Smad1 derived peptide containing a PY motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-22 _Entry.Accession_date 2011-03-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure of the second domain of human Smurf1 in complex with a human Smad1 derived peptide.' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Macias . J. . 17543 2 Eric Aragon . . . 17543 3 Nina Goerner . . . 17543 4 Alexia-Ileana Zaromytidou . . . 17543 5 Qiaoran Xi . . . 17543 6 Albert Escobedo . . . 17543 7 Joan Massague . . . 17543 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17543 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CDK . 17543 'signal transduction' . 17543 SMAD . 17543 SMURF . 17543 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17543 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 17543 '15N chemical shifts' 17 17543 '1H chemical shifts' 296 17543 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-12-15 2011-03-22 update author 'update entry title, etc.' 17543 1 . . 2011-06-23 2011-03-22 original author 'original release' 17543 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' 17543 BMRB 17542 'first domain of human Smurf1 in complex with a doubly phosphorylated human Smad1 derived peptide' 17543 PDB 2LB1 'BMRB Entry Tracking System' 17543 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17543 _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 . . . 17543 1 2 Nina Goerner . . . 17543 1 3 Alexia-Ileana Zaromytidou . . . 17543 1 4 Qiaoran Xi . . . 17543 1 5 Albert Escobedo . . . 17543 1 6 Joan Massague . . . 17543 1 7 Maria Macias . J. . 17543 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17543 _Assembly.ID 1 _Assembly.Name 'first domain of human Smurf1 in complex with a human Smad1 derived peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human Smurf1' 1 $Smurf1 A . yes native no no . . . 17543 1 2 'human Smad1 derived peptide' 2 $Smad1 B . yes native no no . . . 17543 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Smurf1 _Entity.Sf_category entity _Entity.Sf_framecode Smurf1 _Entity.Entry_ID 17543 _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 ; LGPLPPGWEVRSTVSGRIYF VDHNNRTTQFTDPRL ; _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 35 _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 4032.543 _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 18500 . SMURF1WW2 . . . . . 97.14 35 100.00 100.00 1.66e-15 . . . . 17543 1 2 no PDB 2LB1 . "Structure Of The Second Domain Of Human Smurf1 In Complex With A Human Smad1 Derived Peptide" . . . . . 100.00 35 100.00 100.00 3.29e-16 . . . . 17543 1 3 no PDB 2LTX . "Smurf1 Ww2 Domain In Complex With A Smad7 Derived Peptide" . . . . . 97.14 35 100.00 100.00 1.66e-15 . . . . 17543 1 4 no DBJ BAB13451 . "KIAA1625 protein [Homo sapiens]" . . . . . 100.00 757 100.00 100.00 1.29e-14 . . . . 17543 1 5 no DBJ BAB29770 . "unnamed protein product [Mus musculus]" . . . . . 100.00 553 100.00 100.00 9.85e-15 . . . . 17543 1 6 no DBJ BAE32623 . "unnamed protein product [Mus musculus]" . . . . . 100.00 731 100.00 100.00 1.24e-14 . . . . 17543 1 7 no DBJ BAG11347 . "E3 ubiquitin-protein ligase SMURF1 [synthetic construct]" . . . . . 100.00 757 100.00 100.00 1.29e-14 . . . . 17543 1 8 no GB AAC62434 . "similar to NEDD-4 (KIA0093); similar to P46934 (PID:g1171682) [Homo sapiens]" . . . . . 100.00 712 100.00 100.00 1.18e-14 . . . . 17543 1 9 no GB AAF08298 . "E3 ubiquitin ligase SMURF1 [Homo sapiens]" . . . . . 100.00 722 100.00 100.00 1.17e-14 . . . . 17543 1 10 no GB AAH29097 . "SMAD specific E3 ubiquitin protein ligase 1 [Mus musculus]" . . . . . 100.00 728 100.00 100.00 1.25e-14 . . . . 17543 1 11 no GB AAI36805 . "SMURF1 protein [Homo sapiens]" . . . . . 100.00 728 100.00 100.00 1.24e-14 . . . . 17543 1 12 no GB AAI44415 . "SMURF1 protein [Homo sapiens]" . . . . . 100.00 728 100.00 100.00 1.13e-14 . . . . 17543 1 13 no REF NP_001033716 . "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Mus musculus]" . . . . . 100.00 731 100.00 100.00 1.22e-14 . . . . 17543 1 14 no REF NP_001103068 . "E3 ubiquitin-protein ligase SMURF1 [Rattus norvegicus]" . . . . . 100.00 728 100.00 100.00 1.25e-14 . . . . 17543 1 15 no REF NP_001186776 . "E3 ubiquitin-protein ligase SMURF1 isoform 3 [Homo sapiens]" . . . . . 100.00 728 100.00 100.00 1.24e-14 . . . . 17543 1 16 no REF NP_001244560 . "E3 ubiquitin-protein ligase SMURF1 [Macaca mulatta]" . . . . . 100.00 728 100.00 100.00 1.21e-14 . . . . 17543 1 17 no REF NP_065162 . "E3 ubiquitin-protein ligase SMURF1 isoform 1 [Homo sapiens]" . . . . . 100.00 757 100.00 100.00 1.29e-14 . . . . 17543 1 18 no SP Q9CUN6 . "RecName: Full=E3 ubiquitin-protein ligase SMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName: Full=SMAD-spe" . . . . . 100.00 731 100.00 100.00 1.22e-14 . . . . 17543 1 19 no SP Q9HCE7 . "RecName: Full=E3 ubiquitin-protein ligase SMURF1; Short=hSMURF1; AltName: Full=SMAD ubiquitination regulatory factor 1; AltName" . . . . . 100.00 757 100.00 100.00 1.29e-14 . . . . 17543 1 20 no TPG DAA15146 . "TPA: Smad ubiquitination regulatory factor 1-like [Bos taurus]" . . . . . 100.00 837 100.00 100.00 1.94e-14 . . . . 17543 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 1 279 LEU . 17543 1 2 280 GLY . 17543 1 3 281 PRO . 17543 1 4 282 LEU . 17543 1 5 283 PRO . 17543 1 6 284 PRO . 17543 1 7 285 GLY . 17543 1 8 286 TRP . 17543 1 9 287 GLU . 17543 1 10 288 VAL . 17543 1 11 289 ARG . 17543 1 12 290 SER . 17543 1 13 291 THR . 17543 1 14 292 VAL . 17543 1 15 293 SER . 17543 1 16 294 GLY . 17543 1 17 295 ARG . 17543 1 18 296 ILE . 17543 1 19 297 TYR . 17543 1 20 298 PHE . 17543 1 21 299 VAL . 17543 1 22 300 ASP . 17543 1 23 301 HIS . 17543 1 24 302 ASN . 17543 1 25 303 ASN . 17543 1 26 304 ARG . 17543 1 27 305 THR . 17543 1 28 306 THR . 17543 1 29 307 GLN . 17543 1 30 308 PHE . 17543 1 31 309 THR . 17543 1 32 310 ASP . 17543 1 33 311 PRO . 17543 1 34 312 ARG . 17543 1 35 313 LEU . 17543 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 . LEU 1 1 17543 1 . GLY 2 2 17543 1 . PRO 3 3 17543 1 . LEU 4 4 17543 1 . PRO 5 5 17543 1 . PRO 6 6 17543 1 . GLY 7 7 17543 1 . TRP 8 8 17543 1 . GLU 9 9 17543 1 . VAL 10 10 17543 1 . ARG 11 11 17543 1 . SER 12 12 17543 1 . THR 13 13 17543 1 . VAL 14 14 17543 1 . SER 15 15 17543 1 . GLY 16 16 17543 1 . ARG 17 17 17543 1 . ILE 18 18 17543 1 . TYR 19 19 17543 1 . PHE 20 20 17543 1 . VAL 21 21 17543 1 . ASP 22 22 17543 1 . HIS 23 23 17543 1 . ASN 24 24 17543 1 . ASN 25 25 17543 1 . ARG 26 26 17543 1 . THR 27 27 17543 1 . THR 28 28 17543 1 . GLN 29 29 17543 1 . PHE 30 30 17543 1 . THR 31 31 17543 1 . ASP 32 32 17543 1 . PRO 33 33 17543 1 . ARG 34 34 17543 1 . LEU 35 35 17543 1 stop_ save_ save_Smad1 _Entity.Sf_category entity _Entity.Sf_framecode Smad1 _Entity.Entry_ID 17543 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'human Smad1 derived peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code DTPPPAYLPPEDP _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 13 _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 1408.524 _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 1 221 ASP . 17543 2 2 222 THR . 17543 2 3 223 PRO . 17543 2 4 224 PRO . 17543 2 5 225 PRO . 17543 2 6 226 ALA . 17543 2 7 227 TYR . 17543 2 8 228 LEU . 17543 2 9 229 PRO . 17543 2 10 230 PRO . 17543 2 11 231 GLU . 17543 2 12 232 ASP . 17543 2 13 233 PRO . 17543 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 . ASP 1 1 17543 2 . THR 2 2 17543 2 . PRO 3 3 17543 2 . PRO 4 4 17543 2 . PRO 5 5 17543 2 . ALA 6 6 17543 2 . TYR 7 7 17543 2 . LEU 8 8 17543 2 . PRO 9 9 17543 2 . PRO 10 10 17543 2 . GLU 11 11 17543 2 . ASP 12 12 17543 2 . PRO 13 13 17543 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 17543 _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 . . . . . . . . . . . . . . . . . . . . . 17543 1 2 2 $Smad1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17543 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 17543 _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 . . . . . . 17543 1 2 2 $Smad1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17543 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H _Sample.Sf_category sample _Sample.Sf_framecode H _Sample.Entry_ID 17543 _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 . . . . 17543 1 2 Smad1 'natural abundance' . . 2 $Smad1 . . 3 . . mM . . . . 17543 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17543 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17543 1 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17543 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17543 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17543 1 stop_ save_ save_15N _Sample.Sf_category sample _Sample.Sf_framecode 15N _Sample.Entry_ID 17543 _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 . . . . 17543 2 2 Smad1 'natural abundance' . . 2 $Smad1 . . 3 . . mM . . . . 17543 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17543 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17543 2 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17543 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17543 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17543 2 stop_ save_ save_15N13C _Sample.Sf_category sample _Sample.Sf_framecode 15N13C _Sample.Entry_ID 17543 _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 . . . . 17543 3 2 Smad1 'natural abundance' . . 2 $Smad1 . . 3 . . mM . . . . 17543 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17543 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17543 3 5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17543 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17543 3 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17543 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 17543 _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 17543 1 pH 7 . pH 17543 1 pressure 1 . atm 17543 1 temperature 285 . K 17543 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17543 _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' . . 17543 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17543 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17543 _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.' . . 17543 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17543 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17543 _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' . . 17543 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17543 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17543 _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' . . 17543 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17543 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 17543 _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 17543 _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 . . . 17543 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 17543 _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 . . . . . . . . . . . . . . . . 17543 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17543 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17543 1 4 '3D HNCACB' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17543 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17543 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 17543 _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 . . . . . . . . . 17543 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17543 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17543 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 17543 _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' . . . 17543 1 2 '2D 1H-1H TOCSY' . . . 17543 1 5 '2D 1H-15N HSQC' . . . 17543 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LEU HA H 1 4.046 0.000 . 1 . . . A 279 LEU HA . 17543 1 2 . 1 1 1 1 LEU HB2 H 1 1.381 0.000 . 2 . . . A 279 LEU HB2 . 17543 1 3 . 1 1 1 1 LEU HG H 1 1.170 0.000 . 1 . . . A 279 LEU HG . 17543 1 4 . 1 1 1 1 LEU HD11 H 1 0.602 0.000 . 1 . . . A 279 LEU HD12 . 17543 1 5 . 1 1 1 1 LEU HD12 H 1 0.602 0.000 . 1 . . . A 279 LEU HD12 . 17543 1 6 . 1 1 1 1 LEU HD13 H 1 0.602 0.000 . 1 . . . A 279 LEU HD12 . 17543 1 7 . 1 1 1 1 LEU HD21 H 1 0.522 0.000 . 1 . . . A 279 LEU HD22 . 17543 1 8 . 1 1 1 1 LEU HD22 H 1 0.522 0.000 . 1 . . . A 279 LEU HD22 . 17543 1 9 . 1 1 1 1 LEU HD23 H 1 0.522 0.000 . 1 . . . A 279 LEU HD22 . 17543 1 10 . 1 1 1 1 LEU H H 1 8.183 0.000 . 1 . . . A 279 LEU HN . 17543 1 11 . 1 1 1 1 LEU CA C 13 56.450 0.000 . 1 . . . A 279 LEU CA . 17543 1 12 . 1 1 1 1 LEU CB C 13 36.395 0.000 . 1 . . . A 279 LEU CB . 17543 1 13 . 1 1 2 2 GLY HA2 H 1 3.782 0.000 . 1 . . . A 280 GLY HA2 . 17543 1 14 . 1 1 2 2 GLY HA3 H 1 3.854 0.000 . 1 . . . A 280 GLY HA3 . 17543 1 15 . 1 1 2 2 GLY H H 1 8.122 0.000 . 1 . . . A 280 GLY HN . 17543 1 16 . 1 1 2 2 GLY CA C 13 42.336 0.000 . 1 . . . A 280 GLY CA . 17543 1 17 . 1 1 2 2 GLY N N 15 120.651 0.000 . 1 . . . A 280 GLY N . 17543 1 18 . 1 1 3 3 PRO HA H 1 3.960 0.000 . 1 . . . A 281 PRO HA . 17543 1 19 . 1 1 3 3 PRO CA C 13 59.569 0.024 . 1 . . . A 281 PRO CA . 17543 1 20 . 1 1 3 3 PRO CB C 13 30.083 0.000 . 1 . . . A 281 PRO CB . 17543 1 21 . 1 1 4 4 LEU HA H 1 4.301 0.000 . 1 . . . A 282 LEU HA . 17543 1 22 . 1 1 4 4 LEU HB2 H 1 1.179 0.000 . 2 . . . A 282 LEU HB2 . 17543 1 23 . 1 1 4 4 LEU HB3 H 1 0.824 0.000 . 2 . . . A 282 LEU HB3 . 17543 1 24 . 1 1 4 4 LEU HG H 1 0.858 0.009 . 1 . . . A 282 LEU HG . 17543 1 25 . 1 1 4 4 LEU HD11 H 1 0.591 0.002 . 1 . . . A 282 LEU HD12 . 17543 1 26 . 1 1 4 4 LEU HD12 H 1 0.591 0.002 . 1 . . . A 282 LEU HD12 . 17543 1 27 . 1 1 4 4 LEU HD13 H 1 0.591 0.002 . 1 . . . A 282 LEU HD12 . 17543 1 28 . 1 1 4 4 LEU HD21 H 1 0.557 0.000 . 1 . . . A 282 LEU HD22 . 17543 1 29 . 1 1 4 4 LEU HD22 H 1 0.557 0.000 . 1 . . . A 282 LEU HD22 . 17543 1 30 . 1 1 4 4 LEU HD23 H 1 0.557 0.000 . 1 . . . A 282 LEU HD22 . 17543 1 31 . 1 1 4 4 LEU H H 1 7.702 0.000 . 1 . . . A 282 LEU HN . 17543 1 32 . 1 1 4 4 LEU CA C 13 56.960 0.000 . 1 . . . A 282 LEU CA . 17543 1 33 . 1 1 4 4 LEU CB C 13 36.954 0.000 . 1 . . . A 282 LEU CB . 17543 1 34 . 1 1 4 4 LEU N N 15 129.781 0.000 . 1 . . . A 282 LEU N . 17543 1 35 . 1 1 5 5 PRO HA H 1 4.499 0.000 . 1 . . . A 283 PRO HA . 17543 1 36 . 1 1 5 5 PRO HB2 H 1 2.192 0.000 . 2 . . . A 283 PRO HB2 . 17543 1 37 . 1 1 5 5 PRO HB3 H 1 1.681 0.000 . 2 . . . A 283 PRO HB3 . 17543 1 38 . 1 1 5 5 PRO HG2 H 1 1.456 0.000 . 2 . . . A 283 PRO HG2 . 17543 1 39 . 1 1 5 5 PRO HG3 H 1 1.060 0.000 . 2 . . . A 283 PRO HG3 . 17543 1 40 . 1 1 5 5 PRO HD2 H 1 3.668 0.000 . 2 . . . A 283 PRO HD2 . 17543 1 41 . 1 1 5 5 PRO HD3 H 1 3.467 0.000 . 2 . . . A 283 PRO HD3 . 17543 1 42 . 1 1 6 6 PRO HA H 1 4.249 0.000 . 1 . . . A 284 PRO HA . 17543 1 43 . 1 1 6 6 PRO HB2 H 1 2.190 0.000 . 1 . . . A 284 PRO HB2 . 17543 1 44 . 1 1 6 6 PRO HB3 H 1 1.876 0.000 . 1 . . . A 284 PRO HB3 . 17543 1 45 . 1 1 6 6 PRO HG2 H 1 1.247 0.000 . 1 . . . A 284 PRO HG2 . 17543 1 46 . 1 1 6 6 PRO HG3 H 1 1.853 0.000 . 1 . . . A 284 PRO HG3 . 17543 1 47 . 1 1 6 6 PRO HD2 H 1 3.456 0.000 . 1 . . . A 284 PRO HD2 . 17543 1 48 . 1 1 6 6 PRO HD3 H 1 3.327 0.000 . 1 . . . A 284 PRO HD3 . 17543 1 49 . 1 1 6 6 PRO CA C 13 61.369 0.000 . 1 . . . A 284 PRO CA . 17543 1 50 . 1 1 6 6 PRO CB C 13 29.545 0.000 . 1 . . . A 284 PRO CB . 17543 1 51 . 1 1 7 7 GLY HA2 H 1 3.593 0.000 . 2 . . . A 285 GLY HA2 . 17543 1 52 . 1 1 7 7 GLY HA3 H 1 4.056 0.000 . 2 . . . A 285 GLY HA3 . 17543 1 53 . 1 1 7 7 GLY H H 1 8.834 0.000 . 1 . . . A 285 GLY HN . 17543 1 54 . 1 1 7 7 GLY CA C 13 43.296 0.000 . 1 . . . A 285 GLY CA . 17543 1 55 . 1 1 7 7 GLY N N 15 112.747 0.000 . 1 . . . A 285 GLY N . 17543 1 56 . 1 1 8 8 TRP HA H 1 5.823 0.000 . 1 . . . A 286 TRP HA . 17543 1 57 . 1 1 8 8 TRP HB2 H 1 3.063 0.000 . 2 . . . A 286 TRP HB2 . 17543 1 58 . 1 1 8 8 TRP HB3 H 1 2.869 0.000 . 2 . . . A 286 TRP HB3 . 17543 1 59 . 1 1 8 8 TRP HD1 H 1 6.861 0.000 . 1 . . . A 286 TRP HD1 . 17543 1 60 . 1 1 8 8 TRP HE1 H 1 9.993 0.000 . 1 . . . A 286 TRP HE1 . 17543 1 61 . 1 1 8 8 TRP HE3 H 1 6.998 0.000 . 1 . . . A 286 TRP HE3 . 17543 1 62 . 1 1 8 8 TRP HZ2 H 1 7.157 0.002 . 1 . . . A 286 TRP HZ2 . 17543 1 63 . 1 1 8 8 TRP HZ3 H 1 6.819 0.000 . 1 . . . A 286 TRP HZ3 . 17543 1 64 . 1 1 8 8 TRP HH2 H 1 6.464 0.000 . 1 . . . A 286 TRP HH2 . 17543 1 65 . 1 1 8 8 TRP H H 1 7.512 0.000 . 1 . . . A 286 TRP HN . 17543 1 66 . 1 1 8 8 TRP CA C 13 53.543 0.000 . 1 . . . A 286 TRP CA . 17543 1 67 . 1 1 8 8 TRP CB C 13 29.026 0.000 . 1 . . . A 286 TRP CB . 17543 1 68 . 1 1 8 8 TRP N N 15 117.696 0.000 . 1 . . . A 286 TRP N . 17543 1 69 . 1 1 9 9 GLU HA H 1 4.565 0.000 . 1 . . . A 287 GLU HA . 17543 1 70 . 1 1 9 9 GLU HB2 H 1 1.852 0.000 . 1 . . . A 287 GLU HB2 . 17543 1 71 . 1 1 9 9 GLU HB3 H 1 1.780 0.012 . 1 . . . A 287 GLU HB3 . 17543 1 72 . 1 1 9 9 GLU HG2 H 1 2.459 0.004 . 1 . . . A 287 GLU HG2 . 17543 1 73 . 1 1 9 9 GLU HG3 H 1 1.985 0.007 . 1 . . . A 287 GLU HG3 . 17543 1 74 . 1 1 9 9 GLU H H 1 9.279 0.000 . 1 . . . A 287 GLU HN . 17543 1 75 . 1 1 9 9 GLU CA C 13 52.401 0.000 . 1 . . . A 287 GLU CA . 17543 1 76 . 1 1 9 9 GLU CB C 13 32.816 0.000 . 1 . . . A 287 GLU CB . 17543 1 77 . 1 1 9 9 GLU N N 15 121.050 0.007 . 1 . . . A 287 GLU N . 17543 1 78 . 1 1 10 10 VAL HA H 1 4.342 0.000 . 1 . . . A 288 VAL HA . 17543 1 79 . 1 1 10 10 VAL HB H 1 1.597 0.000 . 1 . . . A 288 VAL HB . 17543 1 80 . 1 1 10 10 VAL HG11 H 1 0.599 0.000 . 1 . . . A 288 VAL HG12 . 17543 1 81 . 1 1 10 10 VAL HG12 H 1 0.599 0.000 . 1 . . . A 288 VAL HG12 . 17543 1 82 . 1 1 10 10 VAL HG13 H 1 0.599 0.000 . 1 . . . A 288 VAL HG12 . 17543 1 83 . 1 1 10 10 VAL HG21 H 1 0.561 0.000 . 1 . . . A 288 VAL HG22 . 17543 1 84 . 1 1 10 10 VAL HG22 H 1 0.561 0.000 . 1 . . . A 288 VAL HG22 . 17543 1 85 . 1 1 10 10 VAL HG23 H 1 0.561 0.000 . 1 . . . A 288 VAL HG22 . 17543 1 86 . 1 1 10 10 VAL H H 1 8.343 0.000 . 1 . . . A 288 VAL HN . 17543 1 87 . 1 1 10 10 VAL CA C 13 58.377 0.000 . 1 . . . A 288 VAL CA . 17543 1 88 . 1 1 10 10 VAL N N 15 124.537 0.000 . 1 . . . A 288 VAL N . 17543 1 89 . 1 1 11 11 ARG HA H 1 4.246 0.001 . 1 . . . A 289 ARG HA . 17543 1 90 . 1 1 11 11 ARG HB2 H 1 1.208 0.000 . 2 . . . A 289 ARG HB2 . 17543 1 91 . 1 1 11 11 ARG HB3 H 1 0.583 0.005 . 2 . . . A 289 ARG HB3 . 17543 1 92 . 1 1 11 11 ARG HG2 H 1 0.833 0.000 . 2 . . . A 289 ARG HG2 . 17543 1 93 . 1 1 11 11 ARG HG3 H 1 -0.102 0.000 . 2 . . . A 289 ARG HG3 . 17543 1 94 . 1 1 11 11 ARG HD2 H 1 3.037 0.000 . 2 . . . A 289 ARG HD2 . 17543 1 95 . 1 1 11 11 ARG HD3 H 1 2.842 0.000 . 2 . . . A 289 ARG HD3 . 17543 1 96 . 1 1 11 11 ARG H H 1 8.146 0.000 . 1 . . . A 289 ARG HN . 17543 1 97 . 1 1 12 12 SER HA H 1 5.389 0.000 . 1 . . . A 290 SER HA . 17543 1 98 . 1 1 12 12 SER HB2 H 1 3.419 0.002 . 1 . . . A 290 SER HB2 . 17543 1 99 . 1 1 12 12 SER HB3 H 1 3.366 0.000 . 1 . . . A 290 SER HB3 . 17543 1 100 . 1 1 12 12 SER H H 1 7.932 0.000 . 1 . . . A 290 SER HN . 17543 1 101 . 1 1 13 13 THR HA H 1 4.539 0.000 . 1 . . . A 291 THR HA . 17543 1 102 . 1 1 13 13 THR HG21 H 1 1.232 0.000 . 1 . . . A 291 THR HG22 . 17543 1 103 . 1 1 13 13 THR HG22 H 1 1.232 0.000 . 1 . . . A 291 THR HG22 . 17543 1 104 . 1 1 13 13 THR HG23 H 1 1.232 0.000 . 1 . . . A 291 THR HG22 . 17543 1 105 . 1 1 13 13 THR H H 1 9.241 0.000 . 1 . . . A 291 THR HN . 17543 1 106 . 1 1 14 14 VAL HA H 1 3.754 0.000 . 1 . . . A 292 VAL HA . 17543 1 107 . 1 1 14 14 VAL HB H 1 1.999 0.000 . 1 . . . A 292 VAL HB . 17543 1 108 . 1 1 14 14 VAL HG11 H 1 0.855 0.000 . 1 . . . A 292 VAL HG12 . 17543 1 109 . 1 1 14 14 VAL HG12 H 1 0.855 0.000 . 1 . . . A 292 VAL HG12 . 17543 1 110 . 1 1 14 14 VAL HG13 H 1 0.855 0.000 . 1 . . . A 292 VAL HG12 . 17543 1 111 . 1 1 14 14 VAL HG21 H 1 0.819 0.000 . 1 . . . A 292 VAL HG22 . 17543 1 112 . 1 1 14 14 VAL HG22 H 1 0.819 0.000 . 1 . . . A 292 VAL HG22 . 17543 1 113 . 1 1 14 14 VAL HG23 H 1 0.819 0.000 . 1 . . . A 292 VAL HG22 . 17543 1 114 . 1 1 14 14 VAL H H 1 8.922 0.000 . 1 . . . A 292 VAL HN . 17543 1 115 . 1 1 14 14 VAL CA C 13 62.652 0.000 . 1 . . . A 292 VAL CA . 17543 1 116 . 1 1 14 14 VAL CB C 13 28.897 0.000 . 1 . . . A 292 VAL CB . 17543 1 117 . 1 1 15 15 SER HA H 1 4.232 0.000 . 1 . . . A 293 SER HA . 17543 1 118 . 1 1 15 15 SER HB2 H 1 4.078 0.000 . 2 . . . A 293 SER HB2 . 17543 1 119 . 1 1 15 15 SER H H 1 7.624 0.004 . 1 . . . A 293 SER HN . 17543 1 120 . 1 1 15 15 SER CA C 13 55.559 0.005 . 1 . . . A 293 SER CA . 17543 1 121 . 1 1 15 15 SER CB C 13 60.874 0.000 . 1 . . . A 293 SER CB . 17543 1 122 . 1 1 15 15 SER N N 15 113.260 0.032 . 1 . . . A 293 SER N . 17543 1 123 . 1 1 16 16 GLY HA2 H 1 3.463 0.000 . 1 . . . A 294 GLY HA2 . 17543 1 124 . 1 1 16 16 GLY HA3 H 1 4.101 0.000 . 1 . . . A 294 GLY HA3 . 17543 1 125 . 1 1 16 16 GLY H H 1 7.834 0.000 . 1 . . . A 294 GLY HN . 17543 1 126 . 1 1 16 16 GLY CA C 13 42.824 0.000 . 1 . . . A 294 GLY CA . 17543 1 127 . 1 1 16 16 GLY N N 15 110.888 0.000 . 1 . . . A 294 GLY N . 17543 1 128 . 1 1 17 17 ARG HA H 1 4.220 0.000 . 1 . . . A 295 ARG HA . 17543 1 129 . 1 1 17 17 ARG HB2 H 1 1.442 0.000 . 2 . . . A 295 ARG HB2 . 17543 1 130 . 1 1 17 17 ARG HB3 H 1 1.214 0.000 . 2 . . . A 295 ARG HB3 . 17543 1 131 . 1 1 17 17 ARG HG2 H 1 1.798 0.000 . 2 . . . A 295 ARG HG2 . 17543 1 132 . 1 1 17 17 ARG HG3 H 1 1.569 0.000 . 2 . . . A 295 ARG HG3 . 17543 1 133 . 1 1 17 17 ARG HD2 H 1 2.746 0.000 . 2 . . . A 295 ARG HD2 . 17543 1 134 . 1 1 17 17 ARG HD3 H 1 2.568 0.000 . 1 . . . A 295 ARG HD3 . 17543 1 135 . 1 1 17 17 ARG H H 1 7.749 0.000 . 1 . . . A 295 ARG HN . 17543 1 136 . 1 1 17 17 ARG CA C 13 54.983 0.000 . 1 . . . A 295 ARG CA . 17543 1 137 . 1 1 17 17 ARG CB C 13 27.527 0.000 . 1 . . . A 295 ARG CB . 17543 1 138 . 1 1 17 17 ARG N N 15 124.746 0.000 . 1 . . . A 295 ARG N . 17543 1 139 . 1 1 18 18 ILE HA H 1 4.406 0.000 . 1 . . . A 296 ILE HA . 17543 1 140 . 1 1 18 18 ILE HB H 1 1.571 0.000 . 1 . . . A 296 ILE HB . 17543 1 141 . 1 1 18 18 ILE HG12 H 1 1.353 0.000 . 2 . . . A 296 ILE HG12 . 17543 1 142 . 1 1 18 18 ILE HG13 H 1 0.798 0.000 . 2 . . . A 296 ILE HG13 . 17543 1 143 . 1 1 18 18 ILE HG21 H 1 0.617 0.000 . 1 . . . A 296 ILE HG22 . 17543 1 144 . 1 1 18 18 ILE HG22 H 1 0.617 0.000 . 1 . . . A 296 ILE HG22 . 17543 1 145 . 1 1 18 18 ILE HG23 H 1 0.617 0.000 . 1 . . . A 296 ILE HG22 . 17543 1 146 . 1 1 18 18 ILE HD11 H 1 0.421 0.000 . 1 . . . A 296 ILE HD12 . 17543 1 147 . 1 1 18 18 ILE HD12 H 1 0.421 0.000 . 1 . . . A 296 ILE HD12 . 17543 1 148 . 1 1 18 18 ILE HD13 H 1 0.421 0.000 . 1 . . . A 296 ILE HD12 . 17543 1 149 . 1 1 18 18 ILE H H 1 7.600 0.000 . 1 . . . A 296 ILE HN . 17543 1 150 . 1 1 18 18 ILE CA C 13 55.933 0.000 . 1 . . . A 296 ILE CA . 17543 1 151 . 1 1 18 18 ILE CB C 13 35.766 0.000 . 1 . . . A 296 ILE CB . 17543 1 152 . 1 1 18 18 ILE N N 15 122.118 0.000 . 1 . . . A 296 ILE N . 17543 1 153 . 1 1 19 19 TYR HA H 1 4.679 0.000 . 1 . . . A 297 TYR HA . 17543 1 154 . 1 1 19 19 TYR HB2 H 1 2.696 0.000 . 1 . . . A 297 TYR HB2 . 17543 1 155 . 1 1 19 19 TYR HB3 H 1 2.331 0.000 . 1 . . . A 297 TYR HB3 . 17543 1 156 . 1 1 19 19 TYR HD2 H 1 6.611 0.000 . 1 . . . A 297 TYR HD2 . 17543 1 157 . 1 1 19 19 TYR HE2 H 1 6.112 0.000 . 1 . . . A 297 TYR HE2 . 17543 1 158 . 1 1 19 19 TYR H H 1 8.638 0.000 . 1 . . . A 297 TYR HN . 17543 1 159 . 1 1 20 20 PHE HA H 1 4.965 0.000 . 1 . . . A 298 PHE HA . 17543 1 160 . 1 1 20 20 PHE HB2 H 1 3.082 0.000 . 1 . . . A 298 PHE HB2 . 17543 1 161 . 1 1 20 20 PHE HB3 H 1 2.866 0.000 . 1 . . . A 298 PHE HB3 . 17543 1 162 . 1 1 20 20 PHE HD2 H 1 7.164 0.013 . 3 . . . A 298 PHE HD2 . 17543 1 163 . 1 1 20 20 PHE HE2 H 1 7.119 0.000 . 3 . . . A 298 PHE HE2 . 17543 1 164 . 1 1 20 20 PHE HZ H 1 6.997 0.003 . 1 . . . A 298 PHE HZ . 17543 1 165 . 1 1 20 20 PHE H H 1 8.897 0.000 . 1 . . . A 298 PHE HN . 17543 1 166 . 1 1 21 21 VAL HA H 1 4.105 0.000 . 1 . . . A 299 VAL HA . 17543 1 167 . 1 1 21 21 VAL HB H 1 1.529 0.001 . 1 . . . A 299 VAL HB . 17543 1 168 . 1 1 21 21 VAL HG11 H 1 0.466 0.000 . 1 . . . A 299 VAL HG12 . 17543 1 169 . 1 1 21 21 VAL HG12 H 1 0.466 0.000 . 1 . . . A 299 VAL HG12 . 17543 1 170 . 1 1 21 21 VAL HG13 H 1 0.466 0.000 . 1 . . . A 299 VAL HG12 . 17543 1 171 . 1 1 21 21 VAL HG21 H 1 0.133 0.000 . 1 . . . A 299 VAL HG22 . 17543 1 172 . 1 1 21 21 VAL HG22 H 1 0.133 0.000 . 1 . . . A 299 VAL HG22 . 17543 1 173 . 1 1 21 21 VAL HG23 H 1 0.133 0.000 . 1 . . . A 299 VAL HG22 . 17543 1 174 . 1 1 21 21 VAL H H 1 9.228 0.000 . 1 . . . A 299 VAL HN . 17543 1 175 . 1 1 21 21 VAL CA C 13 59.727 0.000 . 1 . . . A 299 VAL CA . 17543 1 176 . 1 1 21 21 VAL CB C 13 30.245 0.000 . 1 . . . A 299 VAL CB . 17543 1 177 . 1 1 22 22 ASP HA H 1 3.312 0.000 . 1 . . . A 300 ASP HA . 17543 1 178 . 1 1 22 22 ASP HB2 H 1 2.025 0.003 . 2 . . . A 300 ASP HB2 . 17543 1 179 . 1 1 22 22 ASP HB3 H 1 -0.226 0.000 . 2 . . . A 300 ASP HB3 . 17543 1 180 . 1 1 22 22 ASP H H 1 7.882 0.001 . 1 . . . A 300 ASP HN . 17543 1 181 . 1 1 22 22 ASP CA C 13 52.375 0.000 . 1 . . . A 300 ASP CA . 17543 1 182 . 1 1 22 22 ASP CB C 13 37.672 0.005 . 1 . . . A 300 ASP CB . 17543 1 183 . 1 1 22 22 ASP N N 15 127.696 0.000 . 1 . . . A 300 ASP N . 17543 1 184 . 1 1 23 23 HIS HA H 1 4.136 0.000 . 1 . . . A 301 HIS HA . 17543 1 185 . 1 1 23 23 HIS HB2 H 1 3.084 0.000 . 2 . . . A 301 HIS HB2 . 17543 1 186 . 1 1 23 23 HIS HB3 H 1 2.829 0.000 . 2 . . . A 301 HIS HB3 . 17543 1 187 . 1 1 23 23 HIS HD1 H 1 7.144 0.002 . 1 . . . A 301 HIS HD1 . 17543 1 188 . 1 1 23 23 HIS HD2 H 1 6.667 0.007 . 1 . . . A 301 HIS HD2 . 17543 1 189 . 1 1 23 23 HIS HE1 H 1 7.513 0.000 . 1 . . . A 301 HIS HE1 . 17543 1 190 . 1 1 23 23 HIS H H 1 8.519 0.000 . 1 . . . A 301 HIS HN . 17543 1 191 . 1 1 23 23 HIS CA C 13 56.486 0.000 . 1 . . . A 301 HIS CA . 17543 1 192 . 1 1 23 23 HIS CB C 13 27.660 0.000 . 1 . . . A 301 HIS CB . 17543 1 193 . 1 1 24 24 ASN HA H 1 4.180 0.000 . 1 . . . A 302 ASN HA . 17543 1 194 . 1 1 24 24 ASN HB2 H 1 2.821 0.000 . 2 . . . A 302 ASN HB2 . 17543 1 195 . 1 1 24 24 ASN HB3 H 1 2.387 0.000 . 2 . . . A 302 ASN HB3 . 17543 1 196 . 1 1 24 24 ASN HD21 H 1 7.421 0.000 . 2 . . . A 302 ASN HD21 . 17543 1 197 . 1 1 24 24 ASN HD22 H 1 6.430 0.000 . 1 . . . A 302 ASN HD22 . 17543 1 198 . 1 1 24 24 ASN H H 1 8.329 0.000 . 1 . . . A 302 ASN HN . 17543 1 199 . 1 1 24 24 ASN CA C 13 53.087 0.000 . 1 . . . A 302 ASN CA . 17543 1 200 . 1 1 24 24 ASN CB C 13 35.556 0.009 . 1 . . . A 302 ASN CB . 17543 1 201 . 1 1 24 24 ASN N N 15 116.817 0.000 . 1 . . . A 302 ASN N . 17543 1 202 . 1 1 25 25 ASN HA H 1 4.411 0.000 . 1 . . . . 303 ASN HA . 17543 1 203 . 1 1 25 25 ASN HB2 H 1 2.399 0.000 . 1 . . . A 303 ASN HB2 . 17543 1 204 . 1 1 25 25 ASN HB3 H 1 2.004 0.000 . 1 . . . A 303 ASN HB3 . 17543 1 205 . 1 1 25 25 ASN HD21 H 1 8.248 0.000 . 2 . . . A 303 ASN HD21 . 17543 1 206 . 1 1 25 25 ASN HD22 H 1 6.763 0.000 . 1 . . . A 303 ASN HD22 . 17543 1 207 . 1 1 25 25 ASN H H 1 6.422 0.001 . 1 . . . A 303 ASN HN . 17543 1 208 . 1 1 25 25 ASN CA C 13 50.371 0.003 . 1 . . . . 303 ASN CA . 17543 1 209 . 1 1 25 25 ASN CB C 13 37.553 0.000 . 1 . . . . 303 ASN CB . 17543 1 210 . 1 1 25 25 ASN N N 15 113.744 0.000 . 1 . . . A 303 ASN N . 17543 1 211 . 1 1 26 26 ARG HA H 1 1.995 0.000 . 1 . . . A 304 ARG HA . 17543 1 212 . 1 1 26 26 ARG HB2 H 1 1.633 0.000 . 1 . . . A 304 ARG HB2 . 17543 1 213 . 1 1 26 26 ARG HG2 H 1 0.857 0.000 . 2 . . . A 304 ARG HG2 . 17543 1 214 . 1 1 26 26 ARG HG3 H 1 0.808 0.000 . 2 . . . A 304 ARG HG3 . 17543 1 215 . 1 1 26 26 ARG HD2 H 1 2.836 0.000 . 1 . . . A 304 ARG HD2 . 17543 1 216 . 1 1 26 26 ARG H H 1 7.429 0.000 . 1 . . . A 304 ARG HN . 17543 1 217 . 1 1 26 26 ARG CA C 13 53.934 0.000 . 1 . . . A 304 ARG CA . 17543 1 218 . 1 1 26 26 ARG CB C 13 23.007 0.000 . 1 . . . A 304 ARG CB . 17543 1 219 . 1 1 26 26 ARG N N 15 117.602 0.000 . 1 . . . A 304 ARG N . 17543 1 220 . 1 1 27 27 THR HA H 1 4.531 0.009 . 1 . . . A 305 THR HA . 17543 1 221 . 1 1 27 27 THR HB H 1 3.945 0.002 . 1 . . . A 305 THR HB . 17543 1 222 . 1 1 27 27 THR HG21 H 1 0.748 0.000 . 1 . . . A 305 THR HG22 . 17543 1 223 . 1 1 27 27 THR HG22 H 1 0.748 0.000 . 1 . . . A 305 THR HG22 . 17543 1 224 . 1 1 27 27 THR HG23 H 1 0.748 0.000 . 1 . . . A 305 THR HG22 . 17543 1 225 . 1 1 27 27 THR H H 1 7.199 0.024 . 1 . . . A 305 THR HN . 17543 1 226 . 1 1 27 27 THR CA C 13 56.380 0.000 . 1 . . . A 305 THR CA . 17543 1 227 . 1 1 27 27 THR CB C 13 70.399 0.000 . 1 . . . A 305 THR CB . 17543 1 228 . 1 1 27 27 THR N N 15 107.334 0.000 . 1 . . . A 305 THR N . 17543 1 229 . 1 1 28 28 THR HA H 1 5.280 0.000 . 1 . . . A 306 THR HA . 17543 1 230 . 1 1 28 28 THR HB H 1 3.910 0.000 . 1 . . . A 306 THR HB . 17543 1 231 . 1 1 28 28 THR HG21 H 1 0.957 0.000 . 1 . . . A 306 THR HG22 . 17543 1 232 . 1 1 28 28 THR HG22 H 1 0.957 0.000 . 1 . . . A 306 THR HG22 . 17543 1 233 . 1 1 28 28 THR HG23 H 1 0.957 0.000 . 1 . . . A 306 THR HG22 . 17543 1 234 . 1 1 28 28 THR H H 1 7.982 0.000 . 1 . . . A 306 THR HN . 17543 1 235 . 1 1 28 28 THR CA C 13 59.016 0.000 . 1 . . . A 306 THR CA . 17543 1 236 . 1 1 28 28 THR CB C 13 67.237 0.000 . 1 . . . A 306 THR CB . 17543 1 237 . 1 1 29 29 GLN HA H 1 4.654 0.000 . 1 . . . A 307 GLN HA . 17543 1 238 . 1 1 29 29 GLN HB2 H 1 2.280 0.000 . 2 . . . A 307 GLN HB2 . 17543 1 239 . 1 1 29 29 GLN HB3 H 1 2.027 0.000 . 2 . . . A 307 GLN HB3 . 17543 1 240 . 1 1 29 29 GLN HG2 H 1 2.617 0.000 . 2 . . . A 307 GLN HG2 . 17543 1 241 . 1 1 29 29 GLN HG3 H 1 2.396 0.000 . 2 . . . A 307 GLN HG3 . 17543 1 242 . 1 1 29 29 GLN H H 1 7.903 0.000 . 1 . . . A 307 GLN HN . 17543 1 243 . 1 1 29 29 GLN CA C 13 54.866 0.000 . 1 . . . A 307 GLN CA . 17543 1 244 . 1 1 29 29 GLN CB C 13 27.590 0.000 . 1 . . . A 307 GLN CB . 17543 1 245 . 1 1 29 29 GLN N N 15 127.696 0.000 . 1 . . . A 307 GLN N . 17543 1 246 . 1 1 30 30 PHE HA H 1 4.887 0.000 . 1 . . . A 308 PHE HA . 17543 1 247 . 1 1 30 30 PHE HB2 H 1 3.357 0.000 . 2 . . . A 308 PHE HB2 . 17543 1 248 . 1 1 30 30 PHE HB3 H 1 2.773 0.000 . 2 . . . A 308 PHE HB3 . 17543 1 249 . 1 1 30 30 PHE HD2 H 1 7.428 0.000 . 3 . . . A 308 PHE HD2 . 17543 1 250 . 1 1 30 30 PHE HE2 H 1 6.914 0.000 . 3 . . . A 308 PHE HE2 . 17543 1 251 . 1 1 30 30 PHE H H 1 8.083 0.000 . 1 . . . A 308 PHE HN . 17543 1 252 . 1 1 30 30 PHE CA C 13 59.253 0.000 . 1 . . . A 308 PHE CA . 17543 1 253 . 1 1 30 30 PHE CB C 13 36.091 0.000 . 1 . . . A 308 PHE CB . 17543 1 254 . 1 1 30 30 PHE N N 15 128.493 0.000 . 1 . . . A 308 PHE N . 17543 1 255 . 1 1 31 31 THR HA H 1 4.123 0.000 . 1 . . . A 309 THR HA . 17543 1 256 . 1 1 31 31 THR HB H 1 3.751 0.000 . 1 . . . A 309 THR HB . 17543 1 257 . 1 1 31 31 THR HG21 H 1 0.938 0.000 . 1 . . . A 309 THR HG22 . 17543 1 258 . 1 1 31 31 THR HG22 H 1 0.938 0.000 . 1 . . . A 309 THR HG22 . 17543 1 259 . 1 1 31 31 THR HG23 H 1 0.938 0.000 . 1 . . . A 309 THR HG22 . 17543 1 260 . 1 1 31 31 THR H H 1 7.231 0.000 . 1 . . . A 309 THR HN . 17543 1 261 . 1 1 32 32 ASP HA H 1 2.514 0.000 . 1 . . . A 310 ASP HA . 17543 1 262 . 1 1 32 32 ASP HB2 H 1 2.351 0.000 . 1 . . . A 310 ASP HB2 . 17543 1 263 . 1 1 32 32 ASP HB3 H 1 1.971 0.000 . 2 . . . A 310 ASP HB3 . 17543 1 264 . 1 1 32 32 ASP H H 1 8.346 0.000 . 1 . . . A 310 ASP HN . 17543 1 265 . 1 1 33 33 PRO HA H 1 3.696 0.000 . 1 . . . A 311 PRO HA . 17543 1 266 . 1 1 33 33 PRO HB2 H 1 0.689 0.000 . 2 . . . A 311 PRO HB2 . 17543 1 267 . 1 1 33 33 PRO HB3 H 1 0.577 0.002 . 2 . . . A 311 PRO HB3 . 17543 1 268 . 1 1 33 33 PRO HG2 H 1 0.285 0.000 . 2 . . . A 311 PRO HG2 . 17543 1 269 . 1 1 33 33 PRO HG3 H 1 -0.031 0.000 . 2 . . . A 311 PRO HG3 . 17543 1 270 . 1 1 33 33 PRO HD2 H 1 2.352 0.000 . 1 . . . A 311 PRO HD2 . 17543 1 271 . 1 1 34 34 ARG HA H 1 3.675 0.000 . 1 . . . A 312 ARG HA . 17543 1 272 . 1 1 34 34 ARG HB2 H 1 0.897 0.000 . 2 . . . A 312 ARG HB2 . 17543 1 273 . 1 1 34 34 ARG HB3 H 1 0.883 0.000 . 1 . . . A 312 ARG HB3 . 17543 1 274 . 1 1 34 34 ARG HG2 H 1 1.565 0.000 . 1 . . . A 312 ARG HG2 . 17543 1 275 . 1 1 34 34 ARG HG3 H 1 1.458 0.012 . 1 . . . A 312 ARG HG3 . 17543 1 276 . 1 1 34 34 ARG HD2 H 1 2.539 0.004 . 1 . . . A 312 ARG HD2 . 17543 1 277 . 1 1 34 34 ARG HE H 1 8.632 0.007 . 1 . . . A 312 ARG HE . 17543 1 278 . 1 1 34 34 ARG H H 1 8.394 0.000 . 1 . . . A 312 ARG HN . 17543 1 279 . 1 1 35 35 LEU HA H 1 3.952 0.007 . 1 . . . A 313 LEU HA . 17543 1 280 . 1 1 35 35 LEU HB2 H 1 1.240 0.000 . 2 . . . A 313 LEU HB2 . 17543 1 281 . 1 1 35 35 LEU HB3 H 1 1.167 0.000 . 1 . . . A 313 LEU HB3 . 17543 1 282 . 1 1 35 35 LEU HG H 1 1.357 0.000 . 1 . . . A 313 LEU HG . 17543 1 283 . 1 1 35 35 LEU HD11 H 1 0.683 0.000 . 2 . . . A 313 LEU HD12 . 17543 1 284 . 1 1 35 35 LEU HD12 H 1 0.683 0.000 . 2 . . . A 313 LEU HD12 . 17543 1 285 . 1 1 35 35 LEU HD13 H 1 0.683 0.000 . 2 . . . A 313 LEU HD12 . 17543 1 286 . 1 1 35 35 LEU HD21 H 1 0.547 0.000 . 1 . . . A 313 LEU HD22 . 17543 1 287 . 1 1 35 35 LEU HD22 H 1 0.547 0.000 . 1 . . . A 313 LEU HD22 . 17543 1 288 . 1 1 35 35 LEU HD23 H 1 0.547 0.000 . 1 . . . A 313 LEU HD22 . 17543 1 289 . 1 1 35 35 LEU H H 1 6.912 0.004 . 1 . . . A 313 LEU HN . 17543 1 290 . 2 2 1 1 ASP H H 1 8.287 0.000 . 1 . . . . 221 ASP HN . 17543 1 291 . 2 2 1 1 ASP HA H 1 4.426 0.000 . 1 . . . B 221 ASP HA . 17543 1 292 . 2 2 1 1 ASP HB2 H 1 2.466 0.003 . 2 . . . B 221 ASP HB2 . 17543 1 293 . 2 2 1 1 ASP HB3 H 1 2.392 0.000 . 2 . . . B 221 ASP HB3 . 17543 1 294 . 2 2 2 2 THR H H 1 7.852 0.000 . 1 . . . B 222 THR H . 17543 1 295 . 2 2 2 2 THR HA H 1 4.325 0.000 . 1 . . . B 222 THR HA . 17543 1 296 . 2 2 2 2 THR HB H 1 3.894 0.000 . 1 . . . B 222 THR HB . 17543 1 297 . 2 2 2 2 THR HG21 H 1 1.052 0.000 . 1 . . . B 222 THR HG22 . 17543 1 298 . 2 2 2 2 THR HG22 H 1 1.052 0.000 . 1 . . . B 222 THR HG22 . 17543 1 299 . 2 2 2 2 THR HG23 H 1 1.052 0.000 . 1 . . . B 222 THR HG22 . 17543 1 300 . 2 2 3 3 PRO HA H 1 4.562 0.000 . 1 . . . B 223 PRO HA . 17543 1 301 . 2 2 3 3 PRO HB2 H 1 2.110 0.000 . 2 . . . B 223 PRO HB2 . 17543 1 302 . 2 2 3 3 PRO HG3 H 1 1.777 0.000 . 2 . . . B 223 PRO HG3 . 17543 1 303 . 2 2 3 3 PRO HD2 H 1 3.665 0.000 . 2 . . . B 223 PRO HD2 . 17543 1 304 . 2 2 3 3 PRO HD3 H 1 3.472 0.000 . 2 . . . B 223 PRO HD3 . 17543 1 305 . 2 2 4 4 PRO HA H 1 3.857 0.000 . 1 . . . B 224 PRO HA . 17543 1 306 . 2 2 4 4 PRO HB2 H 1 1.435 0.000 . 2 . . . B 224 PRO HB2 . 17543 1 307 . 2 2 4 4 PRO HB3 H 1 0.415 0.000 . 2 . . . B 224 PRO HB3 . 17543 1 308 . 2 2 4 4 PRO HG2 H 1 1.554 0.000 . 2 . . . B 224 PRO HG2 . 17543 1 309 . 2 2 4 4 PRO HG3 H 1 1.262 0.077 . 2 . . . B 224 PRO HG3 . 17543 1 310 . 2 2 4 4 PRO HD2 H 1 3.049 0.000 . 2 . . . B 224 PRO HD2 . 17543 1 311 . 2 2 4 4 PRO HD3 H 1 2.498 0.000 . 2 . . . B 224 PRO HD3 . 17543 1 312 . 2 2 5 5 PRO HA H 1 4.313 0.000 . 1 . . . B 225 PRO HA . 17543 1 313 . 2 2 5 5 PRO HB2 H 1 2.127 0.000 . 2 . . . B 225 PRO HB2 . 17543 1 314 . 2 2 5 5 PRO HB3 H 1 1.198 0.000 . 2 . . . B 225 PRO HB3 . 17543 1 315 . 2 2 5 5 PRO HG2 H 1 1.776 0.000 . 2 . . . B 225 PRO HG2 . 17543 1 316 . 2 2 5 5 PRO HG3 H 1 1.531 0.073 . 2 . . . B 225 PRO HG3 . 17543 1 317 . 2 2 5 5 PRO HD2 H 1 3.463 0.000 . 2 . . . B 225 PRO HD2 . 17543 1 318 . 2 2 5 5 PRO HD3 H 1 3.282 0.000 . 2 . . . B 225 PRO HD3 . 17543 1 319 . 2 2 6 6 ALA H H 1 7.963 0.000 . 1 . . . B 226 ALA H . 17543 1 320 . 2 2 6 6 ALA HA H 1 3.871 0.000 . 1 . . . B 226 ALA HA . 17543 1 321 . 2 2 6 6 ALA HB1 H 1 1.092 0.000 . 1 . . . B 226 ALA HB2 . 17543 1 322 . 2 2 6 6 ALA HB2 H 1 1.092 0.000 . 1 . . . B 226 ALA HB2 . 17543 1 323 . 2 2 6 6 ALA HB3 H 1 1.092 0.000 . 1 . . . B 226 ALA HB2 . 17543 1 324 . 2 2 7 7 TYR H H 1 8.466 0.000 . 1 . . . B 227 TYR H . 17543 1 325 . 2 2 7 7 TYR HA H 1 4.315 0.000 . 1 . . . B 227 TYR HA . 17543 1 326 . 2 2 7 7 TYR HB2 H 1 2.423 0.000 . 2 . . . B 227 TYR HB2 . 17543 1 327 . 2 2 7 7 TYR HB3 H 1 2.370 0.000 . 2 . . . B 227 TYR HB3 . 17543 1 328 . 2 2 7 7 TYR HD2 H 1 6.541 0.000 . 3 . . . B 227 TYR HD2 . 17543 1 329 . 2 2 7 7 TYR HE2 H 1 6.303 0.000 . 3 . . . B 227 TYR HE2 . 17543 1 330 . 2 2 8 8 LEU HA H 1 4.327 0.000 . 1 . . . B 228 LEU HA . 17543 1 331 . 2 2 8 8 LEU HB2 H 1 1.253 0.000 . 2 . . . B 228 LEU HB2 . 17543 1 332 . 2 2 8 8 LEU HB3 H 1 1.250 0.000 . 2 . . . B 228 LEU HB3 . 17543 1 333 . 2 2 8 8 LEU HG H 1 1.169 0.000 . 1 . . . B 228 LEU HG . 17543 1 334 . 2 2 8 8 LEU HD11 H 1 0.642 0.005 . 2 . . . B 228 LEU HD12 . 17543 1 335 . 2 2 8 8 LEU HD12 H 1 0.642 0.005 . 2 . . . B 228 LEU HD12 . 17543 1 336 . 2 2 8 8 LEU HD13 H 1 0.642 0.005 . 2 . . . B 228 LEU HD12 . 17543 1 337 . 2 2 9 9 PRO HA H 1 4.318 0.000 . 1 . . . B 229 PRO HA . 17543 1 338 . 2 2 9 9 PRO HB2 H 1 2.155 0.000 . 2 . . . B 229 PRO HB2 . 17543 1 339 . 2 2 9 9 PRO HG2 H 1 1.725 0.000 . 2 . . . B 229 PRO HG2 . 17543 1 340 . 2 2 9 9 PRO HG3 H 1 1.644 0.000 . 2 . . . B 229 PRO HG3 . 17543 1 341 . 2 2 9 9 PRO HD2 H 1 3.470 0.000 . 2 . . . B 229 PRO HD2 . 17543 1 342 . 2 2 9 9 PRO HD3 H 1 3.353 0.000 . 2 . . . B 229 PRO HD3 . 17543 1 343 . 2 2 10 10 PRO HA H 1 4.028 0.000 . 1 . . . B 230 PRO HA . 17543 1 344 . 2 2 10 10 PRO HB2 H 1 1.540 0.000 . 2 . . . B 230 PRO HB2 . 17543 1 345 . 2 2 10 10 PRO HB3 H 1 1.713 0.000 . 2 . . . B 230 PRO HB3 . 17543 1 346 . 2 2 10 10 PRO HG2 H 1 1.651 0.000 . 2 . . . B 230 PRO HG2 . 17543 1 347 . 2 2 10 10 PRO HD2 H 1 3.464 0.000 . 2 . . . B 230 PRO HD2 . 17543 1 348 . 2 2 10 10 PRO HD3 H 1 3.295 0.000 . 2 . . . B 230 PRO HD3 . 17543 1 349 . 2 2 11 11 GLU H H 1 8.611 0.000 . 1 . . . B 231 GLU H . 17543 1 350 . 2 2 11 11 GLU HA H 1 3.937 0.000 . 1 . . . B 231 GLU HA . 17543 1 351 . 2 2 11 11 GLU HB2 H 1 2.035 0.000 . 2 . . . B 231 GLU HB2 . 17543 1 352 . 2 2 11 11 GLU HB3 H 1 1.705 0.000 . 2 . . . B 231 GLU HB3 . 17543 1 353 . 2 2 11 11 GLU HG2 H 1 1.799 0.000 . 2 . . . B 231 GLU HG2 . 17543 1 354 . 2 2 12 12 ASP H H 1 7.813 0.000 . 1 . . . B 232 ASP H . 17543 1 355 . 2 2 12 12 ASP HA H 1 4.117 0.002 . 1 . . . B 232 ASP HA . 17543 1 356 . 2 2 12 12 ASP HB2 H 1 2.398 0.003 . 2 . . . B 232 ASP HB2 . 17543 1 357 . 2 2 12 12 ASP HB3 H 1 2.309 0.000 . 2 . . . B 232 ASP HB3 . 17543 1 stop_ save_