data_5594 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5594 _Entry.Title ; Structural insights into the U-box, a domain associated with multi-ubiquitination ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-11-21 _Entry.Accession_date 2002-11-21 _Entry.Last_release_date 2003-04-22 _Entry.Original_release_date 2003-04-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 Melanie Ohi . D. . 5594 2 Craig 'Vander Kooi' . W. . 5594 3 Joshua Rosenberg . A. . 5594 4 Walter Chazin . J. . 5594 5 Kathleen Gould . L. . 5594 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5594 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 141 5594 '15N chemical shifts' 46 5594 '1H chemical shifts' 313 5594 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 . . 2003-04-22 2002-11-21 original author . 5594 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5594 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22547248 _Citation.DOI . _Citation.PubMed_ID 12627222 _Citation.Full_citation . _Citation.Title ; Structural Insights into the U-box, a Domain Associated with Multi-ubiquitination ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue . _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 250 _Citation.Page_last 255 _Citation.Year 2003 _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 Melanie Ohi . D. . 5594 1 2 Craig 'Vander Kooi' . W. . 5594 1 3 Joshua Rosenberg . A. . 5594 1 4 Walter Chazin . J. . 5594 1 5 Kathleen Gould . L. . 5594 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'E3 ligase' 5594 1 Prp19 5594 1 'Ubiquitin ligase' 5594 1 U-box 5594 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Prp19 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Prp19 _Assembly.Entry_ID 5594 _Assembly.ID 1 _Assembly.Name 'U-box from Prp19' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5594 1 stop_ 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 'Prp19(1-73), ubox' 1 $ubox . . . native . . . . . 5594 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1N87 . . . . . ; PDB entry is four residues longer at the C-terminal, which is disordered and undergoing exchange. ; 5594 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Prp19 abbreviation 5594 1 'U-box from Prp19' system 5594 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ubox _Entity.Sf_category entity _Entity.Sf_framecode ubox _Entity.Entry_ID 5594 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Prp19 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MLCAISGKVPRRPVLSPKSR TIFEKSLLEQYVKDTGNDPI TNEPLSIEEIVE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 PDB 1N87 . "Solution Structure Of The U-Box Of Prp19" . . . . . 100.00 56 100.00 100.00 6.55e-28 . . . . 5594 1 2 no PDB 2BAY . "Crystal Structure Of The Prp19 U-Box Dimer" . . . . . 100.00 61 100.00 100.00 4.23e-28 . . . . 5594 1 3 no DBJ GAA24853 . "K7_Prp19p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 503 98.08 98.08 1.04e-25 . . . . 5594 1 4 no EMBL CAA68103 . "PSO4 [Saccharomyces cerevisiae]" . . . . . 100.00 503 100.00 100.00 3.95e-26 . . . . 5594 1 5 no EMBL CAA97487 . "PRP19 [Saccharomyces cerevisiae]" . . . . . 100.00 503 100.00 100.00 3.95e-26 . . . . 5594 1 6 no EMBL CAY81203 . "Prp19p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 503 98.08 98.08 9.85e-26 . . . . 5594 1 7 no GB AAA34912 . "spliceosome [Saccharomyces cerevisiae]" . . . . . 100.00 502 100.00 100.00 3.83e-26 . . . . 5594 1 8 no GB AAM90948 . "spliceosomal associated protein Pso4-1p [Saccharomyces cerevisiae]" . . . . . 100.00 503 98.08 98.08 3.67e-25 . . . . 5594 1 9 no GB AHY78374 . "Prp19p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 503 98.08 98.08 1.02e-25 . . . . 5594 1 10 no GB EDN59512 . "RNA splicing factor [Saccharomyces cerevisiae YJM789]" . . . . . 100.00 503 98.08 98.08 1.07e-25 . . . . 5594 1 11 no GB EDV09279 . "pre-mRNA splicing factor PRP19 [Saccharomyces cerevisiae RM11-1a]" . . . . . 100.00 503 98.08 98.08 1.02e-25 . . . . 5594 1 12 no REF NP_013064 . "E3 ubiquitin-protein ligase PRP19 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 503 100.00 100.00 3.95e-26 . . . . 5594 1 13 no SP P32523 . "RecName: Full=Pre-mRNA-processing factor 19 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 503 100.00 100.00 3.95e-26 . . . . 5594 1 14 no TPG DAA09285 . "TPA: E3 ubiquitin-protein ligase PRP19 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 503 100.00 100.00 3.95e-26 . . . . 5594 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Prp19 abbreviation 5594 1 Prp19 common 5594 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 . MET . 5594 1 2 . LEU . 5594 1 3 . CYS . 5594 1 4 . ALA . 5594 1 5 . ILE . 5594 1 6 . SER . 5594 1 7 . GLY . 5594 1 8 . LYS . 5594 1 9 . VAL . 5594 1 10 . PRO . 5594 1 11 . ARG . 5594 1 12 . ARG . 5594 1 13 . PRO . 5594 1 14 . VAL . 5594 1 15 . LEU . 5594 1 16 . SER . 5594 1 17 . PRO . 5594 1 18 . LYS . 5594 1 19 . SER . 5594 1 20 . ARG . 5594 1 21 . THR . 5594 1 22 . ILE . 5594 1 23 . PHE . 5594 1 24 . GLU . 5594 1 25 . LYS . 5594 1 26 . SER . 5594 1 27 . LEU . 5594 1 28 . LEU . 5594 1 29 . GLU . 5594 1 30 . GLN . 5594 1 31 . TYR . 5594 1 32 . VAL . 5594 1 33 . LYS . 5594 1 34 . ASP . 5594 1 35 . THR . 5594 1 36 . GLY . 5594 1 37 . ASN . 5594 1 38 . ASP . 5594 1 39 . PRO . 5594 1 40 . ILE . 5594 1 41 . THR . 5594 1 42 . ASN . 5594 1 43 . GLU . 5594 1 44 . PRO . 5594 1 45 . LEU . 5594 1 46 . SER . 5594 1 47 . ILE . 5594 1 48 . GLU . 5594 1 49 . GLU . 5594 1 50 . ILE . 5594 1 51 . VAL . 5594 1 52 . GLU . 5594 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 . MET 1 1 5594 1 . LEU 2 2 5594 1 . CYS 3 3 5594 1 . ALA 4 4 5594 1 . ILE 5 5 5594 1 . SER 6 6 5594 1 . GLY 7 7 5594 1 . LYS 8 8 5594 1 . VAL 9 9 5594 1 . PRO 10 10 5594 1 . ARG 11 11 5594 1 . ARG 12 12 5594 1 . PRO 13 13 5594 1 . VAL 14 14 5594 1 . LEU 15 15 5594 1 . SER 16 16 5594 1 . PRO 17 17 5594 1 . LYS 18 18 5594 1 . SER 19 19 5594 1 . ARG 20 20 5594 1 . THR 21 21 5594 1 . ILE 22 22 5594 1 . PHE 23 23 5594 1 . GLU 24 24 5594 1 . LYS 25 25 5594 1 . SER 26 26 5594 1 . LEU 27 27 5594 1 . LEU 28 28 5594 1 . GLU 29 29 5594 1 . GLN 30 30 5594 1 . TYR 31 31 5594 1 . VAL 32 32 5594 1 . LYS 33 33 5594 1 . ASP 34 34 5594 1 . THR 35 35 5594 1 . GLY 36 36 5594 1 . ASN 37 37 5594 1 . ASP 38 38 5594 1 . PRO 39 39 5594 1 . ILE 40 40 5594 1 . THR 41 41 5594 1 . ASN 42 42 5594 1 . GLU 43 43 5594 1 . PRO 44 44 5594 1 . LEU 45 45 5594 1 . SER 46 46 5594 1 . ILE 47 47 5594 1 . GLU 48 48 5594 1 . GLU 49 49 5594 1 . ILE 50 50 5594 1 . VAL 51 51 5594 1 . GLU 52 52 5594 1 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 5594 _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 $ubox . 4932 organism . 'Saccharomyces cerevisiae' 'Baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 5594 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 5594 _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 $ubox . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5594 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5594 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Prp19 '[U-13C; U-15N]' . . 1 $ubox . . 1.0 . . mM . . . . 5594 1 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5594 1 3 NaCl . . . . . . . 20 . . mM . . . . 5594 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5594 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Prp19 [U-15N] . . 1 $ubox . . 0.75 . . mM . . . . 5594 2 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5594 2 3 NaCl . . . . . . . 20 . . mM . . . . 5594 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5594 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 Prp19 . . . 1 $ubox . . 1.0 . . mM . . . . 5594 3 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5594 3 3 NaCl . . . . . . . 20 . . mM . . . . 5594 3 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 5594 _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' 0.28 0.028 M 5594 1 pH 7.0 0.2 n/a 5594 1 temperature 303 1 K 5594 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5594 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5594 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5594 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details ; Bartels, C., Xia, T., Billeter, M., Guntert, P. & Wuthrich, K. XEASY. J. Biomol. NMR 6(1995). ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 5594 2 'peak integration' 5594 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5594 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details ; Guntert, P., Mumenthaler, C. & Wuthrich, K. Torsion angle dynamics for NMR structure calculation with the new program DYANA. J Mol Biol 273, 283-98. (1997). ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID calibration 5594 3 'structure calculation' 5594 3 stop_ save_ save_Amber _Software.Sf_category software _Software.Sf_framecode Amber _Software.Entry_ID 5594 _Software.ID 4 _Software.Name AMBER _Software.Version 6 _Software.Details ; Pearlman, D.A. et al. AMBER 4.1. (San Francisco, CA.: University of California, San Francisco, CA, 1995). ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'restrained molecular dynamics' 5594 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5594 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5594 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5594 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5594 _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 NMR_spectrometer_1 Bruker Avance . 500 . . . 5594 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 5594 1 3 NMR_spectrometer_3 Bruker Avance . 800 . . . 5594 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 5594 _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 HNCA . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 2 HN(CO)CA . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 3 HNCACB . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 4 CBCA(CO)NH . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 5 '1H-1H NOE' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 6 '1H-1H COSY' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 7 '1H-1H TOCSY' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 8 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 9 '1H-1H-15N NOE' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 10 '1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 11 '1H-1H-13C NOE' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 12 '1H-1H-13C TOCSY' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 5594 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-1H NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-1H COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '1H-1H-15N NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '1H-1H-13C NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5594 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '1H-1H-13C TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5594 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5594 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5594 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5594 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_cs1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cs1 _Assigned_chem_shift_list.Entry_ID 5594 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5594 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 MET HE1 H 1 1.92 0.02 . 1 . . . . . . . . 5594 1 2 . 1 1 1 1 MET HE2 H 1 1.92 0.02 . 1 . . . . . . . . 5594 1 3 . 1 1 1 1 MET HE3 H 1 1.92 0.02 . 1 . . . . . . . . 5594 1 4 . 1 1 1 1 MET CE C 13 14.12 0.2 . 1 . . . . . . . . 5594 1 5 . 1 1 2 2 LEU H H 1 7.41 0.02 . 1 . . . . . . . . 5594 1 6 . 1 1 2 2 LEU HA H 1 4.26 0.02 . 1 . . . . . . . . 5594 1 7 . 1 1 2 2 LEU CA C 13 50.010 0.2 . 1 . . . . . . . . 5594 1 8 . 1 1 2 2 LEU CB C 13 41.303 0.2 . 1 . . . . . . . . 5594 1 9 . 1 1 2 2 LEU N N 15 118.96 0.1 . 1 . . . . . . . . 5594 1 10 . 1 1 3 3 CYS H H 1 8.31 0.02 . 1 . . . . . . . . 5594 1 11 . 1 1 3 3 CYS HA H 1 3.96 0.02 . 1 . . . . . . . . 5594 1 12 . 1 1 3 3 CYS HB2 H 1 2.65 0.02 . 2 . . . . . . . . 5594 1 13 . 1 1 3 3 CYS HB3 H 1 3.06 0.02 . 2 . . . . . . . . 5594 1 14 . 1 1 3 3 CYS HG H 1 5.96 0.02 . 1 . . . . . . . . 5594 1 15 . 1 1 3 3 CYS CA C 13 56.56 0.2 . 1 . . . . . . . . 5594 1 16 . 1 1 3 3 CYS CB C 13 26.92 0.2 . 1 . . . . . . . . 5594 1 17 . 1 1 3 3 CYS N N 15 122.37 0.1 . 1 . . . . . . . . 5594 1 18 . 1 1 4 4 ALA H H 1 8.13 0.02 . 1 . . . . . . . . 5594 1 19 . 1 1 4 4 ALA HA H 1 3.98 0.02 . 1 . . . . . . . . 5594 1 20 . 1 1 4 4 ALA HB1 H 1 1.07 0.02 . 1 . . . . . . . . 5594 1 21 . 1 1 4 4 ALA HB2 H 1 1.07 0.02 . 1 . . . . . . . . 5594 1 22 . 1 1 4 4 ALA HB3 H 1 1.07 0.02 . 1 . . . . . . . . 5594 1 23 . 1 1 4 4 ALA CA C 13 51.31 0.2 . 1 . . . . . . . . 5594 1 24 . 1 1 4 4 ALA CB C 13 16.78 0.2 . 1 . . . . . . . . 5594 1 25 . 1 1 4 4 ALA N N 15 132.43 0.1 . 1 . . . . . . . . 5594 1 26 . 1 1 5 5 ILE H H 1 10.10 0.02 . 1 . . . . . . . . 5594 1 27 . 1 1 5 5 ILE HA H 1 4.07 0.02 . 1 . . . . . . . . 5594 1 28 . 1 1 5 5 ILE HB H 1 1.84 0.02 . 1 . . . . . . . . 5594 1 29 . 1 1 5 5 ILE HG12 H 1 0.93 0.02 . 2 . . . . . . . . 5594 1 30 . 1 1 5 5 ILE HG13 H 1 1.77 0.02 . 2 . . . . . . . . 5594 1 31 . 1 1 5 5 ILE HG21 H 1 0.91 0.02 . 1 . . . . . . . . 5594 1 32 . 1 1 5 5 ILE HG22 H 1 0.91 0.02 . 1 . . . . . . . . 5594 1 33 . 1 1 5 5 ILE HG23 H 1 0.91 0.02 . 1 . . . . . . . . 5594 1 34 . 1 1 5 5 ILE HD11 H 1 0.62 0.02 . 1 . . . . . . . . 5594 1 35 . 1 1 5 5 ILE HD12 H 1 0.62 0.02 . 1 . . . . . . . . 5594 1 36 . 1 1 5 5 ILE HD13 H 1 0.62 0.02 . 1 . . . . . . . . 5594 1 37 . 1 1 5 5 ILE CA C 13 61.24 0.2 . 1 . . . . . . . . 5594 1 38 . 1 1 5 5 ILE CB C 13 37.63 0.2 . 1 . . . . . . . . 5594 1 39 . 1 1 5 5 ILE CG1 C 13 25.49 0.2 . 1 . . . . . . . . 5594 1 40 . 1 1 5 5 ILE CG2 C 13 14.49 0.2 . 1 . . . . . . . . 5594 1 41 . 1 1 5 5 ILE CD1 C 13 10.92 0.2 . 1 . . . . . . . . 5594 1 42 . 1 1 5 5 ILE N N 15 121.54 0.1 . 1 . . . . . . . . 5594 1 43 . 1 1 6 6 SER H H 1 10.41 0.02 . 1 . . . . . . . . 5594 1 44 . 1 1 6 6 SER HA H 1 4.37 0.02 . 1 . . . . . . . . 5594 1 45 . 1 1 6 6 SER HB2 H 1 3.89 0.02 . 2 . . . . . . . . 5594 1 46 . 1 1 6 6 SER CA C 13 59.50 0.2 . 1 . . . . . . . . 5594 1 47 . 1 1 6 6 SER CB C 13 63.47 0.2 . 1 . . . . . . . . 5594 1 48 . 1 1 6 6 SER N N 15 119.90 0.1 . 1 . . . . . . . . 5594 1 49 . 1 1 7 7 GLY H H 1 8.57 0.02 . 1 . . . . . . . . 5594 1 50 . 1 1 7 7 GLY HA2 H 1 3.66 0.02 . 2 . . . . . . . . 5594 1 51 . 1 1 7 7 GLY HA3 H 1 3.95 0.02 . 2 . . . . . . . . 5594 1 52 . 1 1 7 7 GLY CA C 13 43.33 0.2 . 1 . . . . . . . . 5594 1 53 . 1 1 7 7 GLY N N 15 112.13 0.1 . 1 . . . . . . . . 5594 1 54 . 1 1 8 8 LYS H H 1 7.07 0.02 . 1 . . . . . . . . 5594 1 55 . 1 1 8 8 LYS HA H 1 4.53 0.02 . 1 . . . . . . . . 5594 1 56 . 1 1 8 8 LYS HB2 H 1 1.51 0.02 . 2 . . . . . . . . 5594 1 57 . 1 1 8 8 LYS HB3 H 1 1.78 0.02 . 2 . . . . . . . . 5594 1 58 . 1 1 8 8 LYS HG2 H 1 1.79 0.02 . 2 . . . . . . . . 5594 1 59 . 1 1 8 8 LYS HD2 H 1 1.31 0.02 . 2 . . . . . . . . 5594 1 60 . 1 1 8 8 LYS HE2 H 1 2.97 0.02 . 2 . . . . . . . . 5594 1 61 . 1 1 8 8 LYS CA C 13 50.92 0.2 . 1 . . . . . . . . 5594 1 62 . 1 1 8 8 LYS CB C 13 32.50 0.2 . 1 . . . . . . . . 5594 1 63 . 1 1 8 8 LYS CG C 13 21.39 0.2 . 1 . . . . . . . . 5594 1 64 . 1 1 8 8 LYS CD C 13 32.53 0.2 . 1 . . . . . . . . 5594 1 65 . 1 1 8 8 LYS CE C 13 39.34 0.2 . 1 . . . . . . . . 5594 1 66 . 1 1 8 8 LYS N N 15 116.19 0.1 . 1 . . . . . . . . 5594 1 67 . 1 1 9 9 VAL H H 1 8.50 0.02 . 1 . . . . . . . . 5594 1 68 . 1 1 9 9 VAL HA H 1 4.16 0.02 . 1 . . . . . . . . 5594 1 69 . 1 1 9 9 VAL HB H 1 1.84 0.02 . 1 . . . . . . . . 5594 1 70 . 1 1 9 9 VAL HG11 H 1 0.85 0.02 . 2 . . . . . . . . 5594 1 71 . 1 1 9 9 VAL HG12 H 1 0.85 0.02 . 2 . . . . . . . . 5594 1 72 . 1 1 9 9 VAL HG13 H 1 0.85 0.02 . 2 . . . . . . . . 5594 1 73 . 1 1 9 9 VAL CA C 13 57.94 0.2 . 1 . . . . . . . . 5594 1 74 . 1 1 9 9 VAL CB C 13 29.47 0.2 . 1 . . . . . . . . 5594 1 75 . 1 1 9 9 VAL N N 15 123.50 0.1 . 1 . . . . . . . . 5594 1 76 . 1 1 10 10 PRO HA H 1 4.44 0.02 . 1 . . . . . . . . 5594 1 77 . 1 1 10 10 PRO HB2 H 1 1.45 0.02 . 2 . . . . . . . . 5594 1 78 . 1 1 10 10 PRO HB3 H 1 1.81 0.02 . 2 . . . . . . . . 5594 1 79 . 1 1 10 10 PRO HD2 H 1 3.56 0.02 . 2 . . . . . . . . 5594 1 80 . 1 1 10 10 PRO HD3 H 1 3.99 0.02 . 2 . . . . . . . . 5594 1 81 . 1 1 10 10 PRO CA C 13 58.47 0.2 . 1 . . . . . . . . 5594 1 82 . 1 1 10 10 PRO CB C 13 29.56 0.2 . 1 . . . . . . . . 5594 1 83 . 1 1 10 10 PRO CD C 13 48.20 0.2 . 1 . . . . . . . . 5594 1 84 . 1 1 11 11 ARG H H 1 11.02 0.02 . 1 . . . . . . . . 5594 1 85 . 1 1 11 11 ARG HA H 1 4.16 0.02 . 1 . . . . . . . . 5594 1 86 . 1 1 11 11 ARG HB2 H 1 1.45 0.02 . 2 . . . . . . . . 5594 1 87 . 1 1 11 11 ARG HB3 H 1 1.815 0.02 . 2 . . . . . . . . 5594 1 88 . 1 1 11 11 ARG HG2 H 1 1.76 0.02 . 2 . . . . . . . . 5594 1 89 . 1 1 11 11 ARG HD2 H 1 3.56 0.02 . 2 . . . . . . . . 5594 1 90 . 1 1 11 11 ARG HD3 H 1 3.99 0.02 . 2 . . . . . . . . 5594 1 91 . 1 1 11 11 ARG CA C 13 55.12 0.2 . 1 . . . . . . . . 5594 1 92 . 1 1 11 11 ARG CB C 13 27.75 0.2 . 1 . . . . . . . . 5594 1 93 . 1 1 11 11 ARG CG C 13 25.05 0.2 . 1 . . . . . . . . 5594 1 94 . 1 1 11 11 ARG CD C 13 40.48 0.2 . 1 . . . . . . . . 5594 1 95 . 1 1 11 11 ARG N N 15 120.51 0.1 . 1 . . . . . . . . 5594 1 96 . 1 1 12 12 ARG H H 1 9.63 0.02 . 1 . . . . . . . . 5594 1 97 . 1 1 12 12 ARG HA H 1 4.74 0.02 . 1 . . . . . . . . 5594 1 98 . 1 1 12 12 ARG HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5594 1 99 . 1 1 12 12 ARG HG2 H 1 1.51 0.02 . 2 . . . . . . . . 5594 1 100 . 1 1 12 12 ARG HG3 H 1 1.59 0.02 . 2 . . . . . . . . 5594 1 101 . 1 1 12 12 ARG HD2 H 1 3.04 0.02 . 2 . . . . . . . . 5594 1 102 . 1 1 12 12 ARG HD3 H 1 3.73 0.02 . 2 . . . . . . . . 5594 1 103 . 1 1 12 12 ARG CA C 13 49.51 0.2 . 1 . . . . . . . . 5594 1 104 . 1 1 12 12 ARG CB C 13 28.07 0.2 . 1 . . . . . . . . 5594 1 105 . 1 1 12 12 ARG CG C 13 23.76 0.2 . 1 . . . . . . . . 5594 1 106 . 1 1 12 12 ARG CD C 13 40.55 0.2 . 1 . . . . . . . . 5594 1 107 . 1 1 12 12 ARG N N 15 120.84 0.1 . 1 . . . . . . . . 5594 1 108 . 1 1 13 13 PRO HA H 1 4.57 0.02 . 1 . . . . . . . . 5594 1 109 . 1 1 13 13 PRO HD2 H 1 3.04 0.02 . 2 . . . . . . . . 5594 1 110 . 1 1 13 13 PRO HD3 H 1 3.74 0.02 . 2 . . . . . . . . 5594 1 111 . 1 1 13 13 PRO CA C 13 59.63 0.02 . 1 . . . . . . . . 5594 1 112 . 1 1 14 14 VAL H H 1 9.14 0.02 . 1 . . . . . . . . 5594 1 113 . 1 1 14 14 VAL HA H 1 5.08 0.02 . 1 . . . . . . . . 5594 1 114 . 1 1 14 14 VAL HB H 1 2.00 0.02 . 1 . . . . . . . . 5594 1 115 . 1 1 14 14 VAL HG11 H 1 0.86 0.02 . 2 . . . . . . . . 5594 1 116 . 1 1 14 14 VAL HG12 H 1 0.86 0.02 . 2 . . . . . . . . 5594 1 117 . 1 1 14 14 VAL HG13 H 1 0.86 0.02 . 2 . . . . . . . . 5594 1 118 . 1 1 14 14 VAL HG21 H 1 0.81 0.02 . 2 . . . . . . . . 5594 1 119 . 1 1 14 14 VAL HG22 H 1 0.81 0.02 . 2 . . . . . . . . 5594 1 120 . 1 1 14 14 VAL HG23 H 1 0.81 0.02 . 2 . . . . . . . . 5594 1 121 . 1 1 14 14 VAL CA C 13 55.30 0.2 . 1 . . . . . . . . 5594 1 122 . 1 1 14 14 VAL CB C 13 32.63 0.2 . 1 . . . . . . . . 5594 1 123 . 1 1 14 14 VAL CG1 C 13 18.72 0.2 . 2 . . . . . . . . 5594 1 124 . 1 1 14 14 VAL CG2 C 13 17.66 0.2 . 2 . . . . . . . . 5594 1 125 . 1 1 14 14 VAL N N 15 114.68 0.1 . 1 . . . . . . . . 5594 1 126 . 1 1 15 15 LEU H H 1 9.16 0.02 . 1 . . . . . . . . 5594 1 127 . 1 1 15 15 LEU HA H 1 5.27 0.02 . 1 . . . . . . . . 5594 1 128 . 1 1 15 15 LEU HB2 H 1 1.56 0.02 . 2 . . . . . . . . 5594 1 129 . 1 1 15 15 LEU HB3 H 1 1.17 0.02 . 2 . . . . . . . . 5594 1 130 . 1 1 15 15 LEU HG H 1 1.40 0.02 . 1 . . . . . . . . 5594 1 131 . 1 1 15 15 LEU HD11 H 1 0.58 0.02 . 2 . . . . . . . . 5594 1 132 . 1 1 15 15 LEU HD12 H 1 0.58 0.02 . 2 . . . . . . . . 5594 1 133 . 1 1 15 15 LEU HD13 H 1 0.58 0.02 . 2 . . . . . . . . 5594 1 134 . 1 1 15 15 LEU CA C 13 49.26 0.2 . 1 . . . . . . . . 5594 1 135 . 1 1 15 15 LEU CB C 13 44.11 0.2 . 1 . . . . . . . . 5594 1 136 . 1 1 15 15 LEU CG C 13 24.05 0.2 . 1 . . . . . . . . 5594 1 137 . 1 1 15 15 LEU CD1 C 13 24.04 0.2 . 2 . . . . . . . . 5594 1 138 . 1 1 15 15 LEU N N 15 120.88 0.1 . 1 . . . . . . . . 5594 1 139 . 1 1 16 16 SER H H 1 7.86 0.02 . 1 . . . . . . . . 5594 1 140 . 1 1 16 16 SER HA H 1 5.13 0.02 . 1 . . . . . . . . 5594 1 141 . 1 1 16 16 SER HB2 H 1 3.78 0.02 . 2 . . . . . . . . 5594 1 142 . 1 1 16 16 SER HB3 H 1 4.35 0.02 . 2 . . . . . . . . 5594 1 143 . 1 1 16 16 SER CA C 13 49.19 0.2 . 1 . . . . . . . . 5594 1 144 . 1 1 16 16 SER CB C 13 62.29 0.2 . 1 . . . . . . . . 5594 1 145 . 1 1 16 16 SER N N 15 116.33 0.1 . 1 . . . . . . . . 5594 1 146 . 1 1 18 18 LYS H H 1 7.46 0.02 . 1 . . . . . . . . 5594 1 147 . 1 1 18 18 LYS HA H 1 4.36 0.02 . 1 . . . . . . . . 5594 1 148 . 1 1 18 18 LYS HB2 H 1 1.65 0.02 . 2 . . . . . . . . 5594 1 149 . 1 1 18 18 LYS HB3 H 1 1.51 0.02 . 2 . . . . . . . . 5594 1 150 . 1 1 18 18 LYS HG2 H 1 2.03 0.02 . 2 . . . . . . . . 5594 1 151 . 1 1 18 18 LYS HD2 H 1 1.88 0.02 . 2 . . . . . . . . 5594 1 152 . 1 1 18 18 LYS HE2 H 1 3.13 0.02 . 2 . . . . . . . . 5594 1 153 . 1 1 18 18 LYS HE3 H 1 2.80 0.02 . 2 . . . . . . . . 5594 1 154 . 1 1 18 18 LYS CA C 13 52.81 0.2 . 1 . . . . . . . . 5594 1 155 . 1 1 18 18 LYS CB C 13 27.25 0.2 . 1 . . . . . . . . 5594 1 156 . 1 1 18 18 LYS CE C 13 39.49 0.2 . 1 . . . . . . . . 5594 1 157 . 1 1 18 18 LYS N N 15 115.43 0.1 . 1 . . . . . . . . 5594 1 158 . 1 1 19 19 SER H H 1 6.89 0.02 . 1 . . . . . . . . 5594 1 159 . 1 1 19 19 SER HA H 1 4.14 0.02 . 1 . . . . . . . . 5594 1 160 . 1 1 19 19 SER HB2 H 1 3.87 0.02 . 2 . . . . . . . . 5594 1 161 . 1 1 19 19 SER CA C 13 55.46 0.2 . 1 . . . . . . . . 5594 1 162 . 1 1 19 19 SER CB C 13 60.66 0.2 . 1 . . . . . . . . 5594 1 163 . 1 1 19 19 SER N N 15 107.92 0.1 . 1 . . . . . . . . 5594 1 164 . 1 1 20 20 ARG H H 1 8.21 0.02 . 1 . . . . . . . . 5594 1 165 . 1 1 20 20 ARG HA H 1 3.74 0.02 . 1 . . . . . . . . 5594 1 166 . 1 1 20 20 ARG HB2 H 1 2.05 0.02 . 2 . . . . . . . . 5594 1 167 . 1 1 20 20 ARG HG2 H 1 1.38 0.02 . 2 . . . . . . . . 5594 1 168 . 1 1 20 20 ARG HD2 H 1 2.28 0.02 . 2 . . . . . . . . 5594 1 169 . 1 1 20 20 ARG N N 15 119.17 0.1 . 1 . . . . . . . . 5594 1 170 . 1 1 21 21 THR H H 1 6.81 0.02 . 1 . . . . . . . . 5594 1 171 . 1 1 21 21 THR HA H 1 4.19 0.02 . 1 . . . . . . . . 5594 1 172 . 1 1 21 21 THR HB H 1 3.78 0.02 . 1 . . . . . . . . 5594 1 173 . 1 1 21 21 THR HG21 H 1 0.75 0.02 . 1 . . . . . . . . 5594 1 174 . 1 1 21 21 THR HG22 H 1 0.75 0.02 . 1 . . . . . . . . 5594 1 175 . 1 1 21 21 THR HG23 H 1 0.75 0.02 . 1 . . . . . . . . 5594 1 176 . 1 1 21 21 THR CA C 13 57.26 0.2 . 1 . . . . . . . . 5594 1 177 . 1 1 21 21 THR CB C 13 68.50 0.2 . 1 . . . . . . . . 5594 1 178 . 1 1 21 21 THR CG2 C 13 19.00 0.2 . 1 . . . . . . . . 5594 1 179 . 1 1 21 21 THR N N 15 110.00 0.1 . 1 . . . . . . . . 5594 1 180 . 1 1 22 22 ILE H H 1 7.70 0.02 . 1 . . . . . . . . 5594 1 181 . 1 1 22 22 ILE HA H 1 4.96 0.02 . 1 . . . . . . . . 5594 1 182 . 1 1 22 22 ILE HB H 1 1.65 0.02 . 1 . . . . . . . . 5594 1 183 . 1 1 22 22 ILE HG12 H 1 1.08 0.02 . 2 . . . . . . . . 5594 1 184 . 1 1 22 22 ILE HG21 H 1 0.60 0.02 . 1 . . . . . . . . 5594 1 185 . 1 1 22 22 ILE HG22 H 1 0.60 0.02 . 1 . . . . . . . . 5594 1 186 . 1 1 22 22 ILE HG23 H 1 0.60 0.02 . 1 . . . . . . . . 5594 1 187 . 1 1 22 22 ILE HD11 H 1 1.38 0.02 . 1 . . . . . . . . 5594 1 188 . 1 1 22 22 ILE HD12 H 1 1.38 0.02 . 1 . . . . . . . . 5594 1 189 . 1 1 22 22 ILE HD13 H 1 1.38 0.02 . 1 . . . . . . . . 5594 1 190 . 1 1 22 22 ILE CA C 13 56.03 0.2 . 1 . . . . . . . . 5594 1 191 . 1 1 22 22 ILE CB C 13 35.58 0.2 . 1 . . . . . . . . 5594 1 192 . 1 1 22 22 ILE CG1 C 13 24.50 0.2 . 2 . . . . . . . . 5594 1 193 . 1 1 22 22 ILE CG2 C 13 15.70 0.2 . 2 . . . . . . . . 5594 1 194 . 1 1 22 22 ILE N N 15 122.83 0.1 . 1 . . . . . . . . 5594 1 195 . 1 1 23 23 PHE H H 1 8.76 0.02 . 1 . . . . . . . . 5594 1 196 . 1 1 23 23 PHE HA H 1 5.54 0.02 . 1 . . . . . . . . 5594 1 197 . 1 1 23 23 PHE HB2 H 1 3.08 0.02 . 2 . . . . . . . . 5594 1 198 . 1 1 23 23 PHE HB3 H 1 2.28 0.02 . 2 . . . . . . . . 5594 1 199 . 1 1 23 23 PHE HD1 H 1 7.04 0.02 . 3 . . . . . . . . 5594 1 200 . 1 1 23 23 PHE HD2 H 1 7.20 0.02 . 3 . . . . . . . . 5594 1 201 . 1 1 23 23 PHE HE1 H 1 6.93 0.02 . 3 . . . . . . . . 5594 1 202 . 1 1 23 23 PHE HE2 H 1 6.94 0.02 . 3 . . . . . . . . 5594 1 203 . 1 1 23 23 PHE HZ H 1 7.09 0.02 . 1 . . . . . . . . 5594 1 204 . 1 1 23 23 PHE CA C 13 48.48 0.2 . 1 . . . . . . . . 5594 1 205 . 1 1 23 23 PHE CB C 13 43.24 0.2 . 1 . . . . . . . . 5594 1 206 . 1 1 23 23 PHE N N 15 118.31 0.1 . 1 . . . . . . . . 5594 1 207 . 1 1 24 24 GLU H H 1 10.49 0.02 . 1 . . . . . . . . 5594 1 208 . 1 1 24 24 GLU HA H 1 5.98 0.02 . 1 . . . . . . . . 5594 1 209 . 1 1 24 24 GLU HB2 H 1 2.41 0.02 . 2 . . . . . . . . 5594 1 210 . 1 1 24 24 GLU HB3 H 1 2.06 0.02 . 2 . . . . . . . . 5594 1 211 . 1 1 24 24 GLU HG2 H 1 2.08 0.02 . 2 . . . . . . . . 5594 1 212 . 1 1 24 24 GLU HG3 H 1 2.40 0.02 . 2 . . . . . . . . 5594 1 213 . 1 1 24 24 GLU CA C 13 53.67 0.2 . 1 . . . . . . . . 5594 1 214 . 1 1 24 24 GLU CB C 13 28.6 0.2 . 1 . . . . . . . . 5594 1 215 . 1 1 24 24 GLU CG C 13 33.50 0.2 . 1 . . . . . . . . 5594 1 216 . 1 1 24 24 GLU N N 15 121.10 0.1 . 1 . . . . . . . . 5594 1 217 . 1 1 25 25 LYS H H 1 8.79 0.02 . 1 . . . . . . . . 5594 1 218 . 1 1 25 25 LYS HA H 1 3.75 0.02 . 1 . . . . . . . . 5594 1 219 . 1 1 25 25 LYS HB2 H 1 1.82 0.02 . 2 . . . . . . . . 5594 1 220 . 1 1 25 25 LYS HE2 H 1 2.98 0.02 . 2 . . . . . . . . 5594 1 221 . 1 1 25 25 LYS CA C 13 59.55 0.2 . 1 . . . . . . . . 5594 1 222 . 1 1 25 25 LYS CB C 13 29.82 0.2 . 1 . . . . . . . . 5594 1 223 . 1 1 25 25 LYS N N 15 131.57 0.1 . 1 . . . . . . . . 5594 1 224 . 1 1 26 26 SER H H 1 9.35 0.02 . 1 . . . . . . . . 5594 1 225 . 1 1 26 26 SER HA H 1 4.17 0.02 . 1 . . . . . . . . 5594 1 226 . 1 1 26 26 SER HB2 H 1 3.84 0.02 . 2 . . . . . . . . 5594 1 227 . 1 1 26 26 SER CA C 13 59.00 0.2 . 1 . . . . . . . . 5594 1 228 . 1 1 26 26 SER CB C 13 59.04 0.2 . 1 . . . . . . . . 5594 1 229 . 1 1 26 26 SER N N 15 111.17 0.1 . 1 . . . . . . . . 5594 1 230 . 1 1 27 27 LEU H H 1 6.89 0.02 . 1 . . . . . . . . 5594 1 231 . 1 1 27 27 LEU HA H 1 4.26 0.02 . 1 . . . . . . . . 5594 1 232 . 1 1 27 27 LEU HB2 H 1 1.96 0.02 . 2 . . . . . . . . 5594 1 233 . 1 1 27 27 LEU HG H 1 1.52 0.02 . 1 . . . . . . . . 5594 1 234 . 1 1 27 27 LEU HD11 H 1 0.87 0.02 . 2 . . . . . . . . 5594 1 235 . 1 1 27 27 LEU HD12 H 1 0.87 0.02 . 2 . . . . . . . . 5594 1 236 . 1 1 27 27 LEU HD13 H 1 0.87 0.02 . 2 . . . . . . . . 5594 1 237 . 1 1 27 27 LEU HD21 H 1 1.12 0.02 . 2 . . . . . . . . 5594 1 238 . 1 1 27 27 LEU HD22 H 1 1.12 0.02 . 2 . . . . . . . . 5594 1 239 . 1 1 27 27 LEU HD23 H 1 1.12 0.02 . 2 . . . . . . . . 5594 1 240 . 1 1 27 27 LEU CA C 13 53.82 0.2 . 1 . . . . . . . . 5594 1 241 . 1 1 27 27 LEU CB C 13 38.77 0.2 . 1 . . . . . . . . 5594 1 242 . 1 1 27 27 LEU CG C 13 22.98 0.2 . 1 . . . . . . . . 5594 1 243 . 1 1 27 27 LEU N N 15 119.53 0.1 . 1 . . . . . . . . 5594 1 244 . 1 1 28 28 LEU H H 1 8.00 0.02 . 1 . . . . . . . . 5594 1 245 . 1 1 28 28 LEU HA H 1 3.87 0.02 . 1 . . . . . . . . 5594 1 246 . 1 1 28 28 LEU HB2 H 1 1.55 0.02 . 2 . . . . . . . . 5594 1 247 . 1 1 28 28 LEU HG H 1 1.33 0.02 . 1 . . . . . . . . 5594 1 248 . 1 1 28 28 LEU HD11 H 1 -0.15 0.02 . 2 . . . . . . . . 5594 1 249 . 1 1 28 28 LEU HD12 H 1 -0.15 0.02 . 2 . . . . . . . . 5594 1 250 . 1 1 28 28 LEU HD13 H 1 -0.15 0.02 . 2 . . . . . . . . 5594 1 251 . 1 1 28 28 LEU HD21 H 1 0.45 0.02 . 2 . . . . . . . . 5594 1 252 . 1 1 28 28 LEU HD22 H 1 0.45 0.02 . 2 . . . . . . . . 5594 1 253 . 1 1 28 28 LEU HD23 H 1 0.45 0.02 . 2 . . . . . . . . 5594 1 254 . 1 1 28 28 LEU CA C 13 54.55 0.2 . 1 . . . . . . . . 5594 1 255 . 1 1 28 28 LEU CB C 13 37.55 0.2 . 1 . . . . . . . . 5594 1 256 . 1 1 28 28 LEU CG C 13 23.47 0.2 . 1 . . . . . . . . 5594 1 257 . 1 1 28 28 LEU CD1 C 13 18.77 0.2 . 2 . . . . . . . . 5594 1 258 . 1 1 28 28 LEU CD2 C 13 23.85 0.2 . 2 . . . . . . . . 5594 1 259 . 1 1 28 28 LEU N N 15 120.41 0.1 . 1 . . . . . . . . 5594 1 260 . 1 1 29 29 GLU H H 1 8.66 0.02 . 1 . . . . . . . . 5594 1 261 . 1 1 29 29 GLU HA H 1 3.54 0.02 . 1 . . . . . . . . 5594 1 262 . 1 1 29 29 GLU HB2 H 1 2.02 0.02 . 2 . . . . . . . . 5594 1 263 . 1 1 29 29 GLU HB3 H 1 1.81 0.02 . 2 . . . . . . . . 5594 1 264 . 1 1 29 29 GLU HG2 H 1 2.51 0.02 . 2 . . . . . . . . 5594 1 265 . 1 1 29 29 GLU CA C 13 57.32 0.2 . 1 . . . . . . . . 5594 1 266 . 1 1 29 29 GLU CB C 13 26.80 0.2 . 1 . . . . . . . . 5594 1 267 . 1 1 29 29 GLU N N 15 116.12 0.1 . 1 . . . . . . . . 5594 1 268 . 1 1 30 30 GLN H H 1 7.52 0.02 . 1 . . . . . . . . 5594 1 269 . 1 1 30 30 GLN HA H 1 3.84 0.02 . 1 . . . . . . . . 5594 1 270 . 1 1 30 30 GLN HB2 H 1 2.22 0.02 . 2 . . . . . . . . 5594 1 271 . 1 1 30 30 GLN HB3 H 1 2.06 0.02 . 2 . . . . . . . . 5594 1 272 . 1 1 30 30 GLN HG2 H 1 2.39 0.02 . 2 . . . . . . . . 5594 1 273 . 1 1 30 30 GLN HE21 H 1 7.80 0.02 . 2 . . . . . . . . 5594 1 274 . 1 1 30 30 GLN HE22 H 1 6.80 0.02 . 2 . . . . . . . . 5594 1 275 . 1 1 30 30 GLN CA C 13 55.43 0.2 . 1 . . . . . . . . 5594 1 276 . 1 1 30 30 GLN CB C 13 25.57 0.2 . 1 . . . . . . . . 5594 1 277 . 1 1 30 30 GLN N N 15 116.66 0.1 . 1 . . . . . . . . 5594 1 278 . 1 1 31 31 TYR H H 1 7.67 0.02 . 1 . . . . . . . . 5594 1 279 . 1 1 31 31 TYR HA H 1 4.08 0.02 . 1 . . . . . . . . 5594 1 280 . 1 1 31 31 TYR HB2 H 1 3.02 0.02 . 2 . . . . . . . . 5594 1 281 . 1 1 31 31 TYR HB3 H 1 3.06 0.02 . 2 . . . . . . . . 5594 1 282 . 1 1 31 31 TYR HD1 H 1 7.03 0.02 . 3 . . . . . . . . 5594 1 283 . 1 1 31 31 TYR HD2 H 1 7.21 0.02 . 3 . . . . . . . . 5594 1 284 . 1 1 31 31 TYR HE1 H 1 6.53 0.02 . 3 . . . . . . . . 5594 1 285 . 1 1 31 31 TYR HE2 H 1 6.67 0.02 . 3 . . . . . . . . 5594 1 286 . 1 1 31 31 TYR CA C 13 59.53 0.2 . 1 . . . . . . . . 5594 1 287 . 1 1 31 31 TYR CB C 13 36.13 0.2 . 1 . . . . . . . . 5594 1 288 . 1 1 31 31 TYR N N 15 119.82 0.1 . 1 . . . . . . . . 5594 1 289 . 1 1 32 32 VAL H H 1 8.79 0.02 . 1 . . . . . . . . 5594 1 290 . 1 1 32 32 VAL HA H 1 3.52 0.02 . 1 . . . . . . . . 5594 1 291 . 1 1 32 32 VAL HB H 1 1.93 0.02 . 1 . . . . . . . . 5594 1 292 . 1 1 32 32 VAL HG11 H 1 0.81 0.02 . 2 . . . . . . . . 5594 1 293 . 1 1 32 32 VAL HG12 H 1 0.81 0.02 . 2 . . . . . . . . 5594 1 294 . 1 1 32 32 VAL HG13 H 1 0.81 0.02 . 2 . . . . . . . . 5594 1 295 . 1 1 32 32 VAL CA C 13 63.48 0.2 . 1 . . . . . . . . 5594 1 296 . 1 1 32 32 VAL CB C 13 29.00 0.2 . 1 . . . . . . . . 5594 1 297 . 1 1 32 32 VAL CG1 C 13 21.71 0.2 . 2 . . . . . . . . 5594 1 298 . 1 1 32 32 VAL N N 15 120.83 0.1 . 1 . . . . . . . . 5594 1 299 . 1 1 33 33 LYS H H 1 8.44 0.02 . 1 . . . . . . . . 5594 1 300 . 1 1 33 33 LYS HA H 1 3.89 0.02 . 1 . . . . . . . . 5594 1 301 . 1 1 33 33 LYS HB2 H 1 1.60 0.02 . 2 . . . . . . . . 5594 1 302 . 1 1 33 33 LYS HG2 H 1 1.62 0.02 . 2 . . . . . . . . 5594 1 303 . 1 1 33 33 LYS HD2 H 1 1.56 0.02 . 2 . . . . . . . . 5594 1 304 . 1 1 33 33 LYS HE2 H 1 2.83 0.02 . 2 . . . . . . . . 5594 1 305 . 1 1 33 33 LYS CA C 13 57.24 0.2 . 1 . . . . . . . . 5594 1 306 . 1 1 33 33 LYS CB C 13 29.23 0.2 . 1 . . . . . . . . 5594 1 307 . 1 1 33 33 LYS CG C 13 23.04 0.2 . 1 . . . . . . . . 5594 1 308 . 1 1 33 33 LYS CD C 13 26.53 0.2 . 1 . . . . . . . . 5594 1 309 . 1 1 33 33 LYS CE C 13 39.09 0.2 . 1 . . . . . . . . 5594 1 310 . 1 1 33 33 LYS N N 15 122.66 0.1 . 1 . . . . . . . . 5594 1 311 . 1 1 34 34 ASP H H 1 7.86 0.02 . 1 . . . . . . . . 5594 1 312 . 1 1 34 34 ASP HA H 1 4.42 0.02 . 1 . . . . . . . . 5594 1 313 . 1 1 34 34 ASP HB2 H 1 2.42 0.02 . 2 . . . . . . . . 5594 1 314 . 1 1 34 34 ASP HB3 H 1 2.60 0.02 . 2 . . . . . . . . 5594 1 315 . 1 1 34 34 ASP CA C 13 54.01 0.2 . 1 . . . . . . . . 5594 1 316 . 1 1 34 34 ASP CB C 13 38.12 0.2 . 1 . . . . . . . . 5594 1 317 . 1 1 34 34 ASP N N 15 116.34 0.1 . 1 . . . . . . . . 5594 1 318 . 1 1 35 35 THR H H 1 8.03 0.02 . 1 . . . . . . . . 5594 1 319 . 1 1 35 35 THR HA H 1 4.38 0.02 . 1 . . . . . . . . 5594 1 320 . 1 1 35 35 THR HB H 1 3.94 0.02 . 1 . . . . . . . . 5594 1 321 . 1 1 35 35 THR HG21 H 1 0.65 0.02 . 1 . . . . . . . . 5594 1 322 . 1 1 35 35 THR HG22 H 1 0.65 0.02 . 1 . . . . . . . . 5594 1 323 . 1 1 35 35 THR HG23 H 1 0.65 0.02 . 1 . . . . . . . . 5594 1 324 . 1 1 35 35 THR CA C 13 59.58 0.2 . 1 . . . . . . . . 5594 1 325 . 1 1 35 35 THR CB C 13 69.48 0.2 . 1 . . . . . . . . 5594 1 326 . 1 1 35 35 THR CG2 C 13 17.42 0.2 . 1 . . . . . . . . 5594 1 327 . 1 1 35 35 THR N N 15 106.63 0.1 . 1 . . . . . . . . 5594 1 328 . 1 1 36 36 GLY H H 1 8.88 0.02 . 1 . . . . . . . . 5594 1 329 . 1 1 36 36 GLY HA2 H 1 3.95 0.02 . 2 . . . . . . . . 5594 1 330 . 1 1 36 36 GLY HA3 H 1 4.00 0.02 . 2 . . . . . . . . 5594 1 331 . 1 1 36 36 GLY CA C 13 42.99 0.2 . 1 . . . . . . . . 5594 1 332 . 1 1 36 36 GLY N N 15 111.58 0.1 . 1 . . . . . . . . 5594 1 333 . 1 1 37 37 ASN H H 1 8.06 0.02 . 1 . . . . . . . . 5594 1 334 . 1 1 37 37 ASN HA H 1 5.43 0.02 . 1 . . . . . . . . 5594 1 335 . 1 1 37 37 ASN HB2 H 1 2.51 0.02 . 2 . . . . . . . . 5594 1 336 . 1 1 37 37 ASN HB3 H 1 2.46 0.02 . 2 . . . . . . . . 5594 1 337 . 1 1 37 37 ASN HD21 H 1 6.95 0.02 . 2 . . . . . . . . 5594 1 338 . 1 1 37 37 ASN HD22 H 1 6.25 0.02 . 2 . . . . . . . . 5594 1 339 . 1 1 37 37 ASN CA C 13 48.60 0.2 . 1 . . . . . . . . 5594 1 340 . 1 1 37 37 ASN CB C 13 39.84 0.2 . 1 . . . . . . . . 5594 1 341 . 1 1 37 37 ASN N N 15 116.50 0.1 . 1 . . . . . . . . 5594 1 342 . 1 1 38 38 ASP H H 1 8.63 0.02 . 1 . . . . . . . . 5594 1 343 . 1 1 38 38 ASP HA H 1 4.49 0.02 . 1 . . . . . . . . 5594 1 344 . 1 1 38 38 ASP HB2 H 1 2.78 0.02 . 2 . . . . . . . . 5594 1 345 . 1 1 38 38 ASP HB3 H 1 2.27 0.02 . 2 . . . . . . . . 5594 1 346 . 1 1 38 38 ASP CA C 13 48.53 0.2 . 1 . . . . . . . . 5594 1 347 . 1 1 38 38 ASP CB C 13 41.45 0.2 . 1 . . . . . . . . 5594 1 348 . 1 1 38 38 ASP N N 15 116.75 0.1 . 1 . . . . . . . . 5594 1 349 . 1 1 39 39 PRO HA H 1 4.01 0.02 . 1 . . . . . . . . 5594 1 350 . 1 1 39 39 PRO HB2 H 1 1.40 0.02 . 2 . . . . . . . . 5594 1 351 . 1 1 39 39 PRO HB3 H 1 0.64 0.02 . 2 . . . . . . . . 5594 1 352 . 1 1 39 39 PRO HG2 H 1 0.98 0.02 . 2 . . . . . . . . 5594 1 353 . 1 1 39 39 PRO HD2 H 1 3.063 0.02 . 2 . . . . . . . . 5594 1 354 . 1 1 39 39 PRO HD3 H 1 3.21 0.02 . 2 . . . . . . . . 5594 1 355 . 1 1 39 39 PRO CA C 13 62.03 0.2 . 1 . . . . . . . . 5594 1 356 . 1 1 39 39 PRO CB C 13 28.10 0.2 . 1 . . . . . . . . 5594 1 357 . 1 1 39 39 PRO CG C 13 25.33 0.2 . 1 . . . . . . . . 5594 1 358 . 1 1 39 39 PRO CD C 13 47.11 0.2 . 1 . . . . . . . . 5594 1 359 . 1 1 40 40 ILE H H 1 8.99 0.02 . 1 . . . . . . . . 5594 1 360 . 1 1 40 40 ILE HA H 1 4.11 0.02 . 1 . . . . . . . . 5594 1 361 . 1 1 40 40 ILE HB H 1 2.27 0.02 . 1 . . . . . . . . 5594 1 362 . 1 1 40 40 ILE HG12 H 1 1.43 0.02 . 2 . . . . . . . . 5594 1 363 . 1 1 40 40 ILE HG21 H 1 1.29 0.02 . 1 . . . . . . . . 5594 1 364 . 1 1 40 40 ILE HG22 H 1 1.29 0.02 . 1 . . . . . . . . 5594 1 365 . 1 1 40 40 ILE HG23 H 1 1.29 0.02 . 1 . . . . . . . . 5594 1 366 . 1 1 40 40 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5594 1 367 . 1 1 40 40 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5594 1 368 . 1 1 40 40 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5594 1 369 . 1 1 40 40 ILE CA C 13 58.30 0.2 . 1 . . . . . . . . 5594 1 370 . 1 1 40 40 ILE CB C 13 33.73 0.2 . 1 . . . . . . . . 5594 1 371 . 1 1 40 40 ILE CG1 C 13 25.50 0.2 . 1 . . . . . . . . 5594 1 372 . 1 1 40 40 ILE CG2 C 13 14.39 0.2 . 1 . . . . . . . . 5594 1 373 . 1 1 40 40 ILE CD1 C 13 8.49 0.2 . 1 . . . . . . . . 5594 1 374 . 1 1 40 40 ILE N N 15 119.13 0.1 . 1 . . . . . . . . 5594 1 375 . 1 1 41 41 THR H H 1 8.68 0.02 . 1 . . . . . . . . 5594 1 376 . 1 1 41 41 THR HA H 1 4.35 0.02 . 1 . . . . . . . . 5594 1 377 . 1 1 41 41 THR HB H 1 4.28 0.02 . 1 . . . . . . . . 5594 1 378 . 1 1 41 41 THR HG1 H 1 5.80 0.02 . 1 . . . . . . . . 5594 1 379 . 1 1 41 41 THR HG21 H 1 0.96 0.02 . 1 . . . . . . . . 5594 1 380 . 1 1 41 41 THR HG22 H 1 0.96 0.02 . 1 . . . . . . . . 5594 1 381 . 1 1 41 41 THR HG23 H 1 0.96 0.02 . 1 . . . . . . . . 5594 1 382 . 1 1 41 41 THR CA C 13 58.49 0.2 . 1 . . . . . . . . 5594 1 383 . 1 1 41 41 THR CB C 13 66.30 0.2 . 1 . . . . . . . . 5594 1 384 . 1 1 41 41 THR CG2 C 13 19.04 0.2 . 1 . . . . . . . . 5594 1 385 . 1 1 41 41 THR N N 15 108.40 0.1 . 1 . . . . . . . . 5594 1 386 . 1 1 42 42 ASN H H 1 8.03 0.02 . 1 . . . . . . . . 5594 1 387 . 1 1 42 42 ASN HA H 1 4.41 0.02 . 1 . . . . . . . . 5594 1 388 . 1 1 42 42 ASN HB2 H 1 3.01 0.02 . 2 . . . . . . . . 5594 1 389 . 1 1 42 42 ASN HB3 H 1 2.80 0.02 . 2 . . . . . . . . 5594 1 390 . 1 1 42 42 ASN CA C 13 52.17 0.2 . 1 . . . . . . . . 5594 1 391 . 1 1 42 42 ASN CB C 13 35.81 0.2 . 1 . . . . . . . . 5594 1 392 . 1 1 42 42 ASN N N 15 115.25 0.1 . 1 . . . . . . . . 5594 1 393 . 1 1 43 43 GLU H H 1 7.21 0.02 . 1 . . . . . . . . 5594 1 394 . 1 1 43 43 GLU HA H 1 4.51 0.02 . 1 . . . . . . . . 5594 1 395 . 1 1 43 43 GLU HB2 H 1 1.53 0.02 . 2 . . . . . . . . 5594 1 396 . 1 1 43 43 GLU HB3 H 1 1.98 0.02 . 2 . . . . . . . . 5594 1 397 . 1 1 43 43 GLU HG2 H 1 2.16 0.02 . 2 . . . . . . . . 5594 1 398 . 1 1 43 43 GLU HG3 H 1 1.99 0.02 . 2 . . . . . . . . 5594 1 399 . 1 1 43 43 GLU CA C 13 51.03 0.2 . 1 . . . . . . . . 5594 1 400 . 1 1 43 43 GLU CB C 13 28.79 0.2 . 1 . . . . . . . . 5594 1 401 . 1 1 43 43 GLU CG C 13 34.39 0.2 . 1 . . . . . . . . 5594 1 402 . 1 1 43 43 GLU N N 15 117.21 0.1 . 1 . . . . . . . . 5594 1 403 . 1 1 44 44 PRO HA H 1 4.91 0.02 . 1 . . . . . . . . 5594 1 404 . 1 1 44 44 PRO HB2 H 1 2.28 0.02 . 2 . . . . . . . . 5594 1 405 . 1 1 44 44 PRO HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5594 1 406 . 1 1 44 44 PRO HG2 H 1 2.80 0.02 . 2 . . . . . . . . 5594 1 407 . 1 1 44 44 PRO HG3 H 1 2.89 0.02 . 2 . . . . . . . . 5594 1 408 . 1 1 44 44 PRO HD2 H 1 3.55 0.02 . 2 . . . . . . . . 5594 1 409 . 1 1 44 44 PRO HD3 H 1 3.85 0.02 . 2 . . . . . . . . 5594 1 410 . 1 1 44 44 PRO CA C 13 60.67 0.2 . 1 . . . . . . . . 5594 1 411 . 1 1 44 44 PRO CB C 13 29.56 0.2 . 1 . . . . . . . . 5594 1 412 . 1 1 44 44 PRO CG C 13 25.50 0.2 . 1 . . . . . . . . 5594 1 413 . 1 1 45 45 LEU H H 1 8.49 0.02 . 1 . . . . . . . . 5594 1 414 . 1 1 45 45 LEU HA H 1 4.45 0.02 . 1 . . . . . . . . 5594 1 415 . 1 1 45 45 LEU HB2 H 1 1.31 0.02 . 2 . . . . . . . . 5594 1 416 . 1 1 45 45 LEU HB3 H 1 1.19 0.02 . 2 . . . . . . . . 5594 1 417 . 1 1 45 45 LEU HG H 1 1.17 0.02 . 1 . . . . . . . . 5594 1 418 . 1 1 45 45 LEU HD11 H 1 0.76 0.02 . 2 . . . . . . . . 5594 1 419 . 1 1 45 45 LEU HD12 H 1 0.76 0.02 . 2 . . . . . . . . 5594 1 420 . 1 1 45 45 LEU HD13 H 1 0.76 0.02 . 2 . . . . . . . . 5594 1 421 . 1 1 45 45 LEU CA C 13 51.20 0.2 . 1 . . . . . . . . 5594 1 422 . 1 1 45 45 LEU CB C 13 43.48 0.2 . 1 . . . . . . . . 5594 1 423 . 1 1 45 45 LEU CG C 13 21.97 0.2 . 1 . . . . . . . . 5594 1 424 . 1 1 45 45 LEU CD1 C 13 23.16 0.2 . 2 . . . . . . . . 5594 1 425 . 1 1 45 45 LEU N N 15 124.56 0.1 . 1 . . . . . . . . 5594 1 426 . 1 1 46 46 SER H H 1 8.61 0.02 . 1 . . . . . . . . 5594 1 427 . 1 1 46 46 SER HA H 1 4.46 0.02 . 1 . . . . . . . . 5594 1 428 . 1 1 46 46 SER HB2 H 1 3.93 0.02 . 2 . . . . . . . . 5594 1 429 . 1 1 46 46 SER HB3 H 1 3.80 0.02 . 2 . . . . . . . . 5594 1 430 . 1 1 46 46 SER CA C 13 53.02 0.2 . 1 . . . . . . . . 5594 1 431 . 1 1 46 46 SER CB C 13 62.26 0.2 . 1 . . . . . . . . 5594 1 432 . 1 1 46 46 SER N N 15 119.17 0.1 . 1 . . . . . . . . 5594 1 433 . 1 1 47 47 ILE H H 1 8.84 0.02 . 1 . . . . . . . . 5594 1 434 . 1 1 47 47 ILE HA H 1 3.77 0.02 . 1 . . . . . . . . 5594 1 435 . 1 1 47 47 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . 5594 1 436 . 1 1 47 47 ILE HG12 H 1 1.51 0.02 . 2 . . . . . . . . 5594 1 437 . 1 1 47 47 ILE HG21 H 1 1.32 0.02 . 1 . . . . . . . . 5594 1 438 . 1 1 47 47 ILE HG22 H 1 1.32 0.02 . 1 . . . . . . . . 5594 1 439 . 1 1 47 47 ILE HG23 H 1 1.32 0.02 . 1 . . . . . . . . 5594 1 440 . 1 1 47 47 ILE HD11 H 1 0.80 0.02 . 1 . . . . . . . . 5594 1 441 . 1 1 47 47 ILE HD12 H 1 0.80 0.02 . 1 . . . . . . . . 5594 1 442 . 1 1 47 47 ILE HD13 H 1 0.80 0.02 . 1 . . . . . . . . 5594 1 443 . 1 1 47 47 ILE CA C 13 60.73 0.2 . 1 . . . . . . . . 5594 1 444 . 1 1 47 47 ILE CB C 13 34.68 0.2 . 1 . . . . . . . . 5594 1 445 . 1 1 47 47 ILE CG1 C 13 25.74 0.2 . 1 . . . . . . . . 5594 1 446 . 1 1 47 47 ILE CG2 C 13 23.86 0.2 . 1 . . . . . . . . 5594 1 447 . 1 1 47 47 ILE CD1 C 13 12.49 0.2 . 1 . . . . . . . . 5594 1 448 . 1 1 47 47 ILE N N 15 123.53 0.1 . 1 . . . . . . . . 5594 1 449 . 1 1 48 48 GLU H H 1 8.81 0.02 . 1 . . . . . . . . 5594 1 450 . 1 1 48 48 GLU HA H 1 4.10 0.02 . 1 . . . . . . . . 5594 1 451 . 1 1 48 48 GLU HB2 H 1 2.24 0.02 . 2 . . . . . . . . 5594 1 452 . 1 1 48 48 GLU HB3 H 1 1.96 0.02 . 2 . . . . . . . . 5594 1 453 . 1 1 48 48 GLU HG2 H 1 0.84 0.02 . 2 . . . . . . . . 5594 1 454 . 1 1 48 48 GLU HG3 H 1 0.56 0.02 . 2 . . . . . . . . 5594 1 455 . 1 1 48 48 GLU CA C 13 55.78 0.2 . 1 . . . . . . . . 5594 1 456 . 1 1 48 48 GLU CB C 13 25.00 0.2 . 1 . . . . . . . . 5594 1 457 . 1 1 48 48 GLU CG C 13 27.49 0.2 . 1 . . . . . . . . 5594 1 458 . 1 1 48 48 GLU N N 15 117.96 0.1 . 1 . . . . . . . . 5594 1 459 . 1 1 49 49 GLU H H 1 7.61 0.02 . 1 . . . . . . . . 5594 1 460 . 1 1 49 49 GLU HA H 1 4.16 0.02 . 1 . . . . . . . . 5594 1 461 . 1 1 49 49 GLU HB2 H 1 2.29 0.02 . 2 . . . . . . . . 5594 1 462 . 1 1 49 49 GLU HG2 H 1 1.97 0.02 . 2 . . . . . . . . 5594 1 463 . 1 1 49 49 GLU HG3 H 1 2.15 0.02 . 2 . . . . . . . . 5594 1 464 . 1 1 49 49 GLU CA C 13 53.26 0.2 . 1 . . . . . . . . 5594 1 465 . 1 1 49 49 GLU CB C 13 28.33 0.2 . 1 . . . . . . . . 5594 1 466 . 1 1 49 49 GLU CG C 13 27.00 0.2 . 1 . . . . . . . . 5594 1 467 . 1 1 49 49 GLU N N 15 116.309 0.1 . 1 . . . . . . . . 5594 1 468 . 1 1 50 50 ILE H H 1 7.09 0.02 . 1 . . . . . . . . 5594 1 469 . 1 1 50 50 ILE HA H 1 3.66 0.02 . 1 . . . . . . . . 5594 1 470 . 1 1 50 50 ILE HB H 1 1.96 0.02 . 1 . . . . . . . . 5594 1 471 . 1 1 50 50 ILE HG12 H 1 1.32 0.02 . 2 . . . . . . . . 5594 1 472 . 1 1 50 50 ILE HG21 H 1 0.81 0.02 . 1 . . . . . . . . 5594 1 473 . 1 1 50 50 ILE HG22 H 1 0.81 0.02 . 1 . . . . . . . . 5594 1 474 . 1 1 50 50 ILE HG23 H 1 0.81 0.02 . 1 . . . . . . . . 5594 1 475 . 1 1 50 50 ILE HD11 H 1 0.50 0.02 . 1 . . . . . . . . 5594 1 476 . 1 1 50 50 ILE HD12 H 1 0.50 0.02 . 1 . . . . . . . . 5594 1 477 . 1 1 50 50 ILE HD13 H 1 0.50 0.02 . 1 . . . . . . . . 5594 1 478 . 1 1 50 50 ILE CA C 13 61.00 0.2 . 1 . . . . . . . . 5594 1 479 . 1 1 50 50 ILE CB C 13 35.42 0.2 . 1 . . . . . . . . 5594 1 480 . 1 1 50 50 ILE N N 15 118.71 0.1 . 1 . . . . . . . . 5594 1 481 . 1 1 51 51 VAL H H 1 8.23 0.02 . 1 . . . . . . . . 5594 1 482 . 1 1 51 51 VAL HA H 1 4.16 0.02 . 1 . . . . . . . . 5594 1 483 . 1 1 51 51 VAL HB H 1 2.02 0.02 . 1 . . . . . . . . 5594 1 484 . 1 1 51 51 VAL HG11 H 1 0.95 0.02 . 2 . . . . . . . . 5594 1 485 . 1 1 51 51 VAL HG12 H 1 0.95 0.02 . 2 . . . . . . . . 5594 1 486 . 1 1 51 51 VAL HG13 H 1 0.95 0.02 . 2 . . . . . . . . 5594 1 487 . 1 1 51 51 VAL HG21 H 1 0.78 0.02 . 2 . . . . . . . . 5594 1 488 . 1 1 51 51 VAL HG22 H 1 0.78 0.02 . 2 . . . . . . . . 5594 1 489 . 1 1 51 51 VAL HG23 H 1 0.78 0.02 . 2 . . . . . . . . 5594 1 490 . 1 1 51 51 VAL CA C 13 58.51 0.2 . 1 . . . . . . . . 5594 1 491 . 1 1 51 51 VAL CB C 13 31.22 0.2 . 1 . . . . . . . . 5594 1 492 . 1 1 51 51 VAL CG1 C 13 19.06 0.2 . 2 . . . . . . . . 5594 1 493 . 1 1 51 51 VAL CG2 C 13 19.07 0.2 . 2 . . . . . . . . 5594 1 494 . 1 1 51 51 VAL N N 15 127.98 0.1 . 1 . . . . . . . . 5594 1 495 . 1 1 52 52 GLU H H 1 9.02 0.02 . 1 . . . . . . . . 5594 1 496 . 1 1 52 52 GLU HA H 1 4.34 0.02 . 1 . . . . . . . . 5594 1 497 . 1 1 52 52 GLU HB2 H 1 1.94 0.02 . 2 . . . . . . . . 5594 1 498 . 1 1 52 52 GLU HG2 H 1 2.25 0.02 . 2 . . . . . . . . 5594 1 499 . 1 1 52 52 GLU CA C 13 54.00 0.2 . 1 . . . . . . . . 5594 1 500 . 1 1 52 52 GLU N N 15 128.59 0.1 . 1 . . . . . . . . 5594 1 stop_ save_