data_6556 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6556 _Entry.Title ; Solution structure of 1-26 fragment of human programmed cell death 5 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-18 _Entry.Accession_date 2005-03-31 _Entry.Last_release_date 2006-08-11 _Entry.Original_release_date 2006-08-11 _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 D. Liu . S. . 6556 2 Y. Feng . G. . 6556 3 H. Yao . W. . 6556 4 J. Wang . F. . 6556 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6556 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 151 6556 '13C chemical shifts' 43 6556 '15N chemical shifts' 24 6556 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 . . 2006-08-11 2005-03-18 original author . 6556 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6556 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16083422 _Citation.Full_citation . _Citation.Title ; The N-terminal 26-residue fragment of human programmed cell death 5 protein can form a stable alpha-helix having unique electrostatic potential character ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 392 _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 47 _Citation.Page_last 54 _Citation.Year 2005 _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 D. Liu . S. . 6556 1 2 H. Yao . W. . 6556 1 3 Y. Chen . . . 6556 1 4 Y. Feng . G. . 6556 1 5 Y. Chen . . . 6556 1 6 J. Wang . F. . 6556 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID PDCD5(1-26) 6556 1 'solution structure' 6556 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PDCD5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PDCD5 _Assembly.Entry_ID 6556 _Assembly.ID 1 _Assembly.Name 'Programmed cell death protein 5' _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 'not present' _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 6556 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 'Programmed cell death protein 5' 1 $PDCD5 . . . native . . . . . 6556 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 1YYB . . . . . . 6556 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Programmed cell death protein 5' system 6556 1 'Programmed cell death protein 5' abbreviation 6556 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDCD5 _Entity.Sf_category entity _Entity.Sf_framecode PDCD5 _Entity.Entry_ID 6556 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Programmed cell death protein 5' _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 ; GSADEELEALRRQRLAELQA KHGDPGD ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 BMRB 15864 . pdcd5 . . . . . 100.00 113 100.00 100.00 4.90e-09 . . . . 6556 1 2 no PDB 1YYB . "Solution Structure Of 1-26 Fragment Of Human Programmed Cell Death 5 Protein" . . . . . 100.00 27 100.00 100.00 2.05e-08 . . . . 6556 1 3 no PDB 2CRU . "Solution Structure Of Programmed Cell Death 5" . . . . . 66.67 118 100.00 100.00 2.72e-03 . . . . 6556 1 4 no PDB 2K6B . "Solution Structure Of 1-112 Fragment Of Human Programmed Cell Death 5 Protein" . . . . . 100.00 113 100.00 100.00 4.90e-09 . . . . 6556 1 5 no DBJ BAG56975 . "unnamed protein product [Homo sapiens]" . . . . . 92.59 129 100.00 100.00 2.87e-07 . . . . 6556 1 6 no DBJ BAJ20402 . "programmed cell death 5 [synthetic construct]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 7 no EMBL CAG33215 . "PDCD5 [Homo sapiens]" . . . . . 92.59 125 100.00 100.00 1.77e-07 . . . . 6556 1 8 no EMBL CAH90780 . "hypothetical protein [Pongo abelii]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 9 no GB AAD11579 . "TFAR19 [Homo sapiens]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 10 no GB AAH15519 . "Programmed cell death 5 [Homo sapiens]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 11 no GB AAP35340 . "programmed cell death 5 [Homo sapiens]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 12 no GB AAP36696 . "Homo sapiens programmed cell death 5 [synthetic construct]" . . . . . 92.59 126 100.00 100.00 1.84e-07 . . . . 6556 1 13 no GB AAX36432 . "programmed cell death 5 [synthetic construct]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 14 no REF NP_001125439 . "programmed cell death protein 5 [Pongo abelii]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 15 no REF NP_001252621 . "programmed cell death protein 5 [Macaca mulatta]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 16 no REF NP_004699 . "programmed cell death protein 5 [Homo sapiens]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 17 no REF XP_003253507 . "PREDICTED: programmed cell death protein 5-like [Nomascus leucogenys]" . . . . . 88.89 194 100.00 100.00 1.64e-06 . . . . 6556 1 18 no REF XP_003275098 . "PREDICTED: programmed cell death protein 5 [Nomascus leucogenys]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 19 no SP O14737 . "RecName: Full=Programmed cell death protein 5; AltName: Full=TF-1 cell apoptosis-related protein 19; Short=Protein TFAR19 [Homo" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 20 no SP Q5RBT0 . "RecName: Full=Programmed cell death protein 5 [Pongo abelii]" . . . . . 92.59 125 100.00 100.00 1.76e-07 . . . . 6556 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Programmed cell death protein 5' common 6556 1 'Programmed cell death protein 5' abbreviation 6556 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 0 GLY . 6556 1 2 1 SER . 6556 1 3 2 ALA . 6556 1 4 3 ASP . 6556 1 5 4 GLU . 6556 1 6 5 GLU . 6556 1 7 6 LEU . 6556 1 8 7 GLU . 6556 1 9 8 ALA . 6556 1 10 9 LEU . 6556 1 11 10 ARG . 6556 1 12 11 ARG . 6556 1 13 12 GLN . 6556 1 14 13 ARG . 6556 1 15 14 LEU . 6556 1 16 15 ALA . 6556 1 17 16 GLU . 6556 1 18 17 LEU . 6556 1 19 18 GLN . 6556 1 20 19 ALA . 6556 1 21 20 LYS . 6556 1 22 21 HIS . 6556 1 23 22 GLY . 6556 1 24 23 ASP . 6556 1 25 24 PRO . 6556 1 26 25 GLY . 6556 1 27 26 ASP . 6556 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6556 1 . SER 2 2 6556 1 . ALA 3 3 6556 1 . ASP 4 4 6556 1 . GLU 5 5 6556 1 . GLU 6 6 6556 1 . LEU 7 7 6556 1 . GLU 8 8 6556 1 . ALA 9 9 6556 1 . LEU 10 10 6556 1 . ARG 11 11 6556 1 . ARG 12 12 6556 1 . GLN 13 13 6556 1 . ARG 14 14 6556 1 . LEU 15 15 6556 1 . ALA 16 16 6556 1 . GLU 17 17 6556 1 . LEU 18 18 6556 1 . GLN 19 19 6556 1 . ALA 20 20 6556 1 . LYS 21 21 6556 1 . HIS 22 22 6556 1 . GLY 23 23 6556 1 . ASP 24 24 6556 1 . PRO 25 25 6556 1 . GLY 26 26 6556 1 . ASP 27 27 6556 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 6556 _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 $PDCD5 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6556 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 6556 _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 $PDCD5 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6556 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6556 _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 'Programmed cell death protein 5' [U-15N] . . 1 $PDCD5 . . . 2 4 mM . . . . 6556 1 2 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6556 1 3 NaCl . . . . . . . 200 . . mM . . . . 6556 1 4 DSS . . . . . . . 0.02 . . mM . . . . 6556 1 5 NaN3 . . . . . . . 0.01 . . mM . . . . 6556 1 6 H2O . . . . . . . 90 . . % . . . . 6556 1 7 D2O . . . . . . . 10 . . % . . . . 6556 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6556 _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 'Programmed cell death protein 5' [U-13C] . . 1 $PDCD5 . . 2 . . mM . . . . 6556 2 2 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6556 2 3 NaCl . . . . . . . 200 . . mM . . . . 6556 2 4 DSS . . . . . . . 0.02 . . mM . . . . 6556 2 5 NaN3 . . . . . . . 0.01 . . mM . . . . 6556 2 6 D2O . . . . . . . 100 . . % . . . . 6556 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6556 _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 'Programmed cell death protein 5' . . . 1 $PDCD5 . . . 2 4 mM . . . . 6556 3 2 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6556 3 3 NaCl . . . . . . . 200 . . mM . . . . 6556 3 4 DSS . . . . . . . 0.02 . . mM . . . . 6556 3 5 NaN3 . . . . . . . 0.01 . . mM . . . . 6556 3 6 H2O . . . . . . . 90 . . % . . . . 6556 3 7 D2O . . . . . . . 10 . . % . . . . 6556 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6556 _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 pH 6.5 . pH 6556 1 temperature 298 . K 6556 1 'ionic strength' 0.25 . M 6556 1 pressure 1 . atm 6556 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6556 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6556 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6556 _Software.ID 2 _Software.Name FELIX _Software.Version 98 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6556 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6556 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6556 3 refinement 6556 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6556 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6556 _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 Bruker DMX . 600 . . . 6556 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 6556 _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 '3D 15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6556 1 2 '3D 15N TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6556 1 3 '2D 15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6556 1 4 '2D 13C HMQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6556 1 5 HMQC-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6556 1 6 HMQC-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6556 1 7 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6556 1 8 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6556 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 6556 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N NOESY-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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6556 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N TOCSY-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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6556 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6556 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 13C HMQC' _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 6556 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HMQC-NOESY _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 6556 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HMQC-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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6556 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '2D 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 6556 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '2D NOESY' _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 6556 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6556 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6556 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6556 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6556 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 6556 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 2 2 SER HA H 1 4.476 0.02 . 1 . . . . . . . . 6556 1 2 . 1 1 2 2 SER HB2 H 1 4.021 0.02 . 2 . . . . . . . . 6556 1 3 . 1 1 2 2 SER HB3 H 1 3.934 0.02 . 2 . . . . . . . . 6556 1 4 . 1 1 2 2 SER CA C 13 58.903 0.5 . 1 . . . . . . . . 6556 1 5 . 1 1 2 2 SER CB C 13 63.840 0.5 . 1 . . . . . . . . 6556 1 6 . 1 1 3 3 ALA H H 1 8.777 0.02 . 1 . . . . . . . . 6556 1 7 . 1 1 3 3 ALA HA H 1 4.318 0.02 . 1 . . . . . . . . 6556 1 8 . 1 1 3 3 ALA HB1 H 1 1.455 0.02 . 1 . . . . . . . . 6556 1 9 . 1 1 3 3 ALA HB2 H 1 1.455 0.02 . 1 . . . . . . . . 6556 1 10 . 1 1 3 3 ALA HB3 H 1 1.455 0.02 . 1 . . . . . . . . 6556 1 11 . 1 1 3 3 ALA CA C 13 54.018 0.5 . 1 . . . . . . . . 6556 1 12 . 1 1 3 3 ALA CB C 13 18.549 0.5 . 1 . . . . . . . . 6556 1 13 . 1 1 3 3 ALA N N 15 125.641 0.3 . 1 . . . . . . . . 6556 1 14 . 1 1 4 4 ASP H H 1 8.209 0.02 . 1 . . . . . . . . 6556 1 15 . 1 1 4 4 ASP HA H 1 4.496 0.02 . 1 . . . . . . . . 6556 1 16 . 1 1 4 4 ASP HB2 H 1 2.645 0.02 . 2 . . . . . . . . 6556 1 17 . 1 1 4 4 ASP HB3 H 1 2.750 0.02 . 2 . . . . . . . . 6556 1 18 . 1 1 4 4 ASP CA C 13 56.004 0.5 . 1 . . . . . . . . 6556 1 19 . 1 1 4 4 ASP CB C 13 40.731 0.5 . 1 . . . . . . . . 6556 1 20 . 1 1 4 4 ASP N N 15 118.092 0.3 . 1 . . . . . . . . 6556 1 21 . 1 1 5 5 GLU H H 1 8.182 0.02 . 1 . . . . . . . . 6556 1 22 . 1 1 5 5 GLU HA H 1 4.128 0.02 . 1 . . . . . . . . 6556 1 23 . 1 1 5 5 GLU HB2 H 1 2.104 0.02 . 1 . . . . . . . . 6556 1 24 . 1 1 5 5 GLU HB3 H 1 2.104 0.02 . 1 . . . . . . . . 6556 1 25 . 1 1 5 5 GLU HG2 H 1 2.363 0.02 . 1 . . . . . . . . 6556 1 26 . 1 1 5 5 GLU HG3 H 1 2.363 0.02 . 1 . . . . . . . . 6556 1 27 . 1 1 5 5 GLU CA C 13 58.706 0.5 . 1 . . . . . . . . 6556 1 28 . 1 1 5 5 GLU CB C 13 29.555 0.5 . 1 . . . . . . . . 6556 1 29 . 1 1 5 5 GLU CG C 13 36.448 0.5 . 1 . . . . . . . . 6556 1 30 . 1 1 5 5 GLU N N 15 121.240 0.3 . 1 . . . . . . . . 6556 1 31 . 1 1 6 6 GLU H H 1 8.281 0.02 . 1 . . . . . . . . 6556 1 32 . 1 1 6 6 GLU HA H 1 4.176 0.02 . 1 . . . . . . . . 6556 1 33 . 1 1 6 6 GLU HB2 H 1 2.104 0.02 . 1 . . . . . . . . 6556 1 34 . 1 1 6 6 GLU HB3 H 1 2.104 0.02 . 1 . . . . . . . . 6556 1 35 . 1 1 6 6 GLU HG2 H 1 2.366 0.02 . 2 . . . . . . . . 6556 1 36 . 1 1 6 6 GLU HG3 H 1 2.262 0.02 . 2 . . . . . . . . 6556 1 37 . 1 1 6 6 GLU CA C 13 58.573 0.5 . 1 . . . . . . . . 6556 1 38 . 1 1 6 6 GLU N N 15 121.238 0.3 . 1 . . . . . . . . 6556 1 39 . 1 1 7 7 LEU H H 1 8.011 0.02 . 1 . . . . . . . . 6556 1 40 . 1 1 7 7 LEU HA H 1 4.197 0.02 . 1 . . . . . . . . 6556 1 41 . 1 1 7 7 LEU HB2 H 1 1.677 0.02 . 2 . . . . . . . . 6556 1 42 . 1 1 7 7 LEU HB3 H 1 1.852 0.02 . 2 . . . . . . . . 6556 1 43 . 1 1 7 7 LEU HD11 H 1 0.966 0.02 . 2 . . . . . . . . 6556 1 44 . 1 1 7 7 LEU HD12 H 1 0.966 0.02 . 2 . . . . . . . . 6556 1 45 . 1 1 7 7 LEU HD13 H 1 0.966 0.02 . 2 . . . . . . . . 6556 1 46 . 1 1 7 7 LEU CA C 13 57.573 0.5 . 1 . . . . . . . . 6556 1 47 . 1 1 7 7 LEU N N 15 121.169 0.3 . 1 . . . . . . . . 6556 1 48 . 1 1 8 8 GLU H H 1 8.145 0.02 . 1 . . . . . . . . 6556 1 49 . 1 1 8 8 GLU HA H 1 4.207 0.02 . 1 . . . . . . . . 6556 1 50 . 1 1 8 8 GLU HB2 H 1 2.069 0.02 . 1 . . . . . . . . 6556 1 51 . 1 1 8 8 GLU HB3 H 1 2.069 0.02 . 1 . . . . . . . . 6556 1 52 . 1 1 8 8 GLU HG2 H 1 2.352 0.02 . 1 . . . . . . . . 6556 1 53 . 1 1 8 8 GLU HG3 H 1 2.352 0.02 . 1 . . . . . . . . 6556 1 54 . 1 1 8 8 GLU CA C 13 58.658 0.5 . 1 . . . . . . . . 6556 1 55 . 1 1 8 8 GLU N N 15 120.643 0.3 . 1 . . . . . . . . 6556 1 56 . 1 1 9 9 ALA H H 1 8.063 0.02 . 1 . . . . . . . . 6556 1 57 . 1 1 9 9 ALA HA H 1 4.105 0.02 . 1 . . . . . . . . 6556 1 58 . 1 1 9 9 ALA HB1 H 1 1.518 0.02 . 1 . . . . . . . . 6556 1 59 . 1 1 9 9 ALA HB2 H 1 1.518 0.02 . 1 . . . . . . . . 6556 1 60 . 1 1 9 9 ALA HB3 H 1 1.518 0.02 . 1 . . . . . . . . 6556 1 61 . 1 1 9 9 ALA CA C 13 55.148 0.5 . 1 . . . . . . . . 6556 1 62 . 1 1 9 9 ALA CB C 13 17.880 0.5 . 1 . . . . . . . . 6556 1 63 . 1 1 9 9 ALA N N 15 122.218 0.3 . 1 . . . . . . . . 6556 1 64 . 1 1 10 10 LEU H H 1 7.891 0.02 . 1 . . . . . . . . 6556 1 65 . 1 1 10 10 LEU HA H 1 4.164 0.02 . 1 . . . . . . . . 6556 1 66 . 1 1 10 10 LEU HB2 H 1 1.713 0.02 . 2 . . . . . . . . 6556 1 67 . 1 1 10 10 LEU HB3 H 1 1.859 0.02 . 2 . . . . . . . . 6556 1 68 . 1 1 10 10 LEU HD11 H 1 0.942 0.02 . 2 . . . . . . . . 6556 1 69 . 1 1 10 10 LEU HD12 H 1 0.942 0.02 . 2 . . . . . . . . 6556 1 70 . 1 1 10 10 LEU HD13 H 1 0.942 0.02 . 2 . . . . . . . . 6556 1 71 . 1 1 10 10 LEU CA C 13 57.624 0.5 . 1 . . . . . . . . 6556 1 72 . 1 1 10 10 LEU N N 15 119.857 0.3 . 1 . . . . . . . . 6556 1 73 . 1 1 11 11 ARG H H 1 8.118 0.02 . 1 . . . . . . . . 6556 1 74 . 1 1 11 11 ARG HA H 1 4.012 0.02 . 1 . . . . . . . . 6556 1 75 . 1 1 11 11 ARG HB2 H 1 1.967 0.02 . 1 . . . . . . . . 6556 1 76 . 1 1 11 11 ARG HB3 H 1 1.967 0.02 . 1 . . . . . . . . 6556 1 77 . 1 1 11 11 ARG HG2 H 1 1.572 0.02 . 2 . . . . . . . . 6556 1 78 . 1 1 11 11 ARG HG3 H 1 1.791 0.02 . 2 . . . . . . . . 6556 1 79 . 1 1 11 11 ARG HD2 H 1 3.226 0.02 . 1 . . . . . . . . 6556 1 80 . 1 1 11 11 ARG HD3 H 1 3.226 0.02 . 1 . . . . . . . . 6556 1 81 . 1 1 11 11 ARG CA C 13 59.448 0.5 . 1 . . . . . . . . 6556 1 82 . 1 1 11 11 ARG N N 15 120.832 0.3 . 1 . . . . . . . . 6556 1 83 . 1 1 12 12 ARG H H 1 8.226 0.02 . 1 . . . . . . . . 6556 1 84 . 1 1 12 12 ARG HA H 1 4.029 0.02 . 1 . . . . . . . . 6556 1 85 . 1 1 12 12 ARG HB2 H 1 1.922 0.02 . 1 . . . . . . . . 6556 1 86 . 1 1 12 12 ARG HB3 H 1 1.922 0.02 . 1 . . . . . . . . 6556 1 87 . 1 1 12 12 ARG HG2 H 1 1.628 0.02 . 1 . . . . . . . . 6556 1 88 . 1 1 12 12 ARG HG3 H 1 1.628 0.02 . 1 . . . . . . . . 6556 1 89 . 1 1 12 12 ARG HD2 H 1 3.236 0.02 . 1 . . . . . . . . 6556 1 90 . 1 1 12 12 ARG HD3 H 1 3.236 0.02 . 1 . . . . . . . . 6556 1 91 . 1 1 12 12 ARG CA C 13 59.342 0.5 . 1 . . . . . . . . 6556 1 92 . 1 1 12 12 ARG N N 15 118.536 0.3 . 1 . . . . . . . . 6556 1 93 . 1 1 13 13 GLN H H 1 8.093 0.02 . 1 . . . . . . . . 6556 1 94 . 1 1 13 13 GLN HA H 1 4.158 0.02 . 1 . . . . . . . . 6556 1 95 . 1 1 13 13 GLN HB2 H 1 2.222 0.02 . 1 . . . . . . . . 6556 1 96 . 1 1 13 13 GLN HB3 H 1 2.222 0.02 . 1 . . . . . . . . 6556 1 97 . 1 1 13 13 GLN HG2 H 1 2.451 0.02 . 1 . . . . . . . . 6556 1 98 . 1 1 13 13 GLN HG3 H 1 2.451 0.02 . 1 . . . . . . . . 6556 1 99 . 1 1 13 13 GLN CA C 13 58.452 0.5 . 1 . . . . . . . . 6556 1 100 . 1 1 13 13 GLN N N 15 120.796 0.3 . 1 . . . . . . . . 6556 1 101 . 1 1 14 14 ARG H H 1 8.216 0.02 . 1 . . . . . . . . 6556 1 102 . 1 1 14 14 ARG HA H 1 4.180 0.02 . 1 . . . . . . . . 6556 1 103 . 1 1 14 14 ARG HB2 H 1 1.960 0.02 . 1 . . . . . . . . 6556 1 104 . 1 1 14 14 ARG HB3 H 1 1.960 0.02 . 1 . . . . . . . . 6556 1 105 . 1 1 14 14 ARG HG2 H 1 1.750 0.02 . 1 . . . . . . . . 6556 1 106 . 1 1 14 14 ARG HG3 H 1 1.750 0.02 . 1 . . . . . . . . 6556 1 107 . 1 1 14 14 ARG HD2 H 1 3.223 0.02 . 1 . . . . . . . . 6556 1 108 . 1 1 14 14 ARG HD3 H 1 3.223 0.02 . 1 . . . . . . . . 6556 1 109 . 1 1 14 14 ARG CA C 13 58.573 0.5 . 1 . . . . . . . . 6556 1 110 . 1 1 14 14 ARG N N 15 119.987 0.3 . 1 . . . . . . . . 6556 1 111 . 1 1 15 15 LEU H H 1 7.973 0.02 . 1 . . . . . . . . 6556 1 112 . 1 1 15 15 LEU HA H 1 4.182 0.02 . 1 . . . . . . . . 6556 1 113 . 1 1 15 15 LEU HB2 H 1 1.788 0.02 . 2 . . . . . . . . 6556 1 114 . 1 1 15 15 LEU HB3 H 1 1.644 0.02 . 2 . . . . . . . . 6556 1 115 . 1 1 15 15 LEU HD11 H 1 0.908 0.02 . 2 . . . . . . . . 6556 1 116 . 1 1 15 15 LEU HD12 H 1 0.908 0.02 . 2 . . . . . . . . 6556 1 117 . 1 1 15 15 LEU HD13 H 1 0.908 0.02 . 2 . . . . . . . . 6556 1 118 . 1 1 15 15 LEU CA C 13 56.845 0.5 . 1 . . . . . . . . 6556 1 119 . 1 1 15 15 LEU N N 15 120.046 0.3 . 1 . . . . . . . . 6556 1 120 . 1 1 16 16 ALA H H 1 7.935 0.02 . 1 . . . . . . . . 6556 1 121 . 1 1 16 16 ALA HA H 1 4.205 0.02 . 1 . . . . . . . . 6556 1 122 . 1 1 16 16 ALA HB1 H 1 1.516 0.02 . 1 . . . . . . . . 6556 1 123 . 1 1 16 16 ALA HB2 H 1 1.516 0.02 . 1 . . . . . . . . 6556 1 124 . 1 1 16 16 ALA HB3 H 1 1.516 0.02 . 1 . . . . . . . . 6556 1 125 . 1 1 16 16 ALA CA C 13 54.401 0.5 . 1 . . . . . . . . 6556 1 126 . 1 1 16 16 ALA CB C 13 18.090 0.5 . 1 . . . . . . . . 6556 1 127 . 1 1 16 16 ALA N N 15 122.150 0.3 . 1 . . . . . . . . 6556 1 128 . 1 1 17 17 GLU H H 1 8.045 0.02 . 1 . . . . . . . . 6556 1 129 . 1 1 17 17 GLU HA H 1 4.134 0.02 . 1 . . . . . . . . 6556 1 130 . 1 1 17 17 GLU HB2 H 1 2.136 0.02 . 1 . . . . . . . . 6556 1 131 . 1 1 17 17 GLU HB3 H 1 2.136 0.02 . 1 . . . . . . . . 6556 1 132 . 1 1 17 17 GLU HG2 H 1 2.470 0.02 . 2 . . . . . . . . 6556 1 133 . 1 1 17 17 GLU HG3 H 1 2.277 0.02 . 2 . . . . . . . . 6556 1 134 . 1 1 17 17 GLU CA C 13 58.273 0.5 . 1 . . . . . . . . 6556 1 135 . 1 1 17 17 GLU N N 15 118.925 0.3 . 1 . . . . . . . . 6556 1 136 . 1 1 18 18 LEU H H 1 7.909 0.02 . 1 . . . . . . . . 6556 1 137 . 1 1 18 18 LEU HA H 1 4.176 0.02 . 1 . . . . . . . . 6556 1 138 . 1 1 18 18 LEU HB2 H 1 1.831 0.02 . 2 . . . . . . . . 6556 1 139 . 1 1 18 18 LEU HB3 H 1 1.679 0.02 . 2 . . . . . . . . 6556 1 140 . 1 1 18 18 LEU HD11 H 1 0.909 0.02 . 2 . . . . . . . . 6556 1 141 . 1 1 18 18 LEU HD12 H 1 0.909 0.02 . 2 . . . . . . . . 6556 1 142 . 1 1 18 18 LEU HD13 H 1 0.909 0.02 . 2 . . . . . . . . 6556 1 143 . 1 1 18 18 LEU CA C 13 57.477 0.5 . 1 . . . . . . . . 6556 1 144 . 1 1 18 18 LEU N N 15 120.628 0.3 . 1 . . . . . . . . 6556 1 145 . 1 1 19 19 GLN H H 1 8.071 0.02 . 1 . . . . . . . . 6556 1 146 . 1 1 19 19 GLN HA H 1 4.182 0.02 . 1 . . . . . . . . 6556 1 147 . 1 1 19 19 GLN HB2 H 1 2.114 0.02 . 1 . . . . . . . . 6556 1 148 . 1 1 19 19 GLN HB3 H 1 2.114 0.02 . 1 . . . . . . . . 6556 1 149 . 1 1 19 19 GLN HG2 H 1 2.476 0.02 . 1 . . . . . . . . 6556 1 150 . 1 1 19 19 GLN HG3 H 1 2.476 0.02 . 1 . . . . . . . . 6556 1 151 . 1 1 19 19 GLN CA C 13 56.854 0.5 . 1 . . . . . . . . 6556 1 152 . 1 1 19 19 GLN N N 15 118.908 0.3 . 1 . . . . . . . . 6556 1 153 . 1 1 20 20 ALA H H 1 7.913 0.02 . 1 . . . . . . . . 6556 1 154 . 1 1 20 20 ALA HA H 1 4.250 0.02 . 1 . . . . . . . . 6556 1 155 . 1 1 20 20 ALA HB1 H 1 1.431 0.02 . 1 . . . . . . . . 6556 1 156 . 1 1 20 20 ALA HB2 H 1 1.431 0.02 . 1 . . . . . . . . 6556 1 157 . 1 1 20 20 ALA HB3 H 1 1.431 0.02 . 1 . . . . . . . . 6556 1 158 . 1 1 20 20 ALA CA C 13 53.094 0.5 . 1 . . . . . . . . 6556 1 159 . 1 1 20 20 ALA CB C 13 18.796 0.5 . 1 . . . . . . . . 6556 1 160 . 1 1 20 20 ALA N N 15 122.990 0.3 . 1 . . . . . . . . 6556 1 161 . 1 1 21 21 LYS H H 1 7.966 0.02 . 1 . . . . . . . . 6556 1 162 . 1 1 21 21 LYS HA H 1 4.251 0.02 . 1 . . . . . . . . 6556 1 163 . 1 1 21 21 LYS HB2 H 1 1.785 0.02 . 1 . . . . . . . . 6556 1 164 . 1 1 21 21 LYS HB3 H 1 1.785 0.02 . 1 . . . . . . . . 6556 1 165 . 1 1 21 21 LYS HG2 H 1 1.453 0.02 . 2 . . . . . . . . 6556 1 166 . 1 1 21 21 LYS HG3 H 1 1.377 0.02 . 2 . . . . . . . . 6556 1 167 . 1 1 21 21 LYS HD2 H 1 1.668 0.02 . 1 . . . . . . . . 6556 1 168 . 1 1 21 21 LYS HD3 H 1 1.668 0.02 . 1 . . . . . . . . 6556 1 169 . 1 1 21 21 LYS HE2 H 1 2.980 0.02 . 1 . . . . . . . . 6556 1 170 . 1 1 21 21 LYS HE3 H 1 2.980 0.02 . 1 . . . . . . . . 6556 1 171 . 1 1 21 21 LYS CA C 13 56.523 0.5 . 1 . . . . . . . . 6556 1 172 . 1 1 21 21 LYS CB C 13 32.820 0.5 . 1 . . . . . . . . 6556 1 173 . 1 1 21 21 LYS CG C 13 24.785 0.5 . 1 . . . . . . . . 6556 1 174 . 1 1 21 21 LYS CD C 13 28.971 0.5 . 1 . . . . . . . . 6556 1 175 . 1 1 21 21 LYS CE C 13 41.900 0.5 . 1 . . . . . . . . 6556 1 176 . 1 1 21 21 LYS N N 15 119.221 0.3 . 1 . . . . . . . . 6556 1 177 . 1 1 22 22 HIS H H 1 8.212 0.02 . 1 . . . . . . . . 6556 1 178 . 1 1 22 22 HIS HA H 1 4.659 0.02 . 1 . . . . . . . . 6556 1 179 . 1 1 22 22 HIS HB2 H 1 3.127 0.02 . 2 . . . . . . . . 6556 1 180 . 1 1 22 22 HIS HB3 H 1 3.233 0.02 . 2 . . . . . . . . 6556 1 181 . 1 1 22 22 HIS HE1 H 1 7.963 0.02 . 1 . . . . . . . . 6556 1 182 . 1 1 22 22 HIS CA C 13 56.154 0.5 . 1 . . . . . . . . 6556 1 183 . 1 1 22 22 HIS CB C 13 30.392 0.5 . 1 . . . . . . . . 6556 1 184 . 1 1 22 22 HIS N N 15 119.726 0.3 . 1 . . . . . . . . 6556 1 185 . 1 1 23 23 GLY H H 1 8.291 0.02 . 1 . . . . . . . . 6556 1 186 . 1 1 23 23 GLY HA2 H 1 3.948 0.02 . 1 . . . . . . . . 6556 1 187 . 1 1 23 23 GLY HA3 H 1 3.948 0.02 . 1 . . . . . . . . 6556 1 188 . 1 1 23 23 GLY CA C 13 44.932 0.5 . 1 . . . . . . . . 6556 1 189 . 1 1 23 23 GLY N N 15 109.967 0.3 . 1 . . . . . . . . 6556 1 190 . 1 1 24 24 ASP H H 1 8.321 0.02 . 1 . . . . . . . . 6556 1 191 . 1 1 24 24 ASP HA H 1 4.916 0.02 . 1 . . . . . . . . 6556 1 192 . 1 1 24 24 ASP HB2 H 1 2.546 0.02 . 2 . . . . . . . . 6556 1 193 . 1 1 24 24 ASP HB3 H 1 2.742 0.02 . 2 . . . . . . . . 6556 1 194 . 1 1 24 24 ASP CA C 13 52.428 0.5 . 1 . . . . . . . . 6556 1 195 . 1 1 24 24 ASP CB C 13 41.284 0.5 . 1 . . . . . . . . 6556 1 196 . 1 1 24 24 ASP N N 15 122.189 0.3 . 1 . . . . . . . . 6556 1 197 . 1 1 25 25 PRO HA H 1 4.440 0.02 . 1 . . . . . . . . 6556 1 198 . 1 1 25 25 PRO HB2 H 1 2.298 0.02 . 2 . . . . . . . . 6556 1 199 . 1 1 25 25 PRO HB3 H 1 2.026 0.02 . 2 . . . . . . . . 6556 1 200 . 1 1 25 25 PRO HG2 H 1 2.055 0.02 . 1 . . . . . . . . 6556 1 201 . 1 1 25 25 PRO HG3 H 1 2.055 0.02 . 1 . . . . . . . . 6556 1 202 . 1 1 25 25 PRO HD2 H 1 3.865 0.02 . 2 . . . . . . . . 6556 1 203 . 1 1 25 25 PRO HD3 H 1 3.784 0.02 . 2 . . . . . . . . 6556 1 204 . 1 1 25 25 PRO CA C 13 63.769 0.5 . 1 . . . . . . . . 6556 1 205 . 1 1 25 25 PRO CB C 13 32.154 0.5 . 1 . . . . . . . . 6556 1 206 . 1 1 25 25 PRO CG C 13 27.240 0.5 . 1 . . . . . . . . 6556 1 207 . 1 1 25 25 PRO CD C 13 50.754 0.5 . 1 . . . . . . . . 6556 1 208 . 1 1 26 26 GLY H H 1 8.490 0.02 . 1 . . . . . . . . 6556 1 209 . 1 1 26 26 GLY HA2 H 1 3.934 0.02 . 1 . . . . . . . . 6556 1 210 . 1 1 26 26 GLY HA3 H 1 3.934 0.02 . 1 . . . . . . . . 6556 1 211 . 1 1 26 26 GLY CA C 13 45.104 0.5 . 1 . . . . . . . . 6556 1 212 . 1 1 26 26 GLY N N 15 109.540 0.3 . 1 . . . . . . . . 6556 1 213 . 1 1 27 27 ASP H H 1 7.868 0.02 . 1 . . . . . . . . 6556 1 214 . 1 1 27 27 ASP HA H 1 4.404 0.02 . 1 . . . . . . . . 6556 1 215 . 1 1 27 27 ASP HB2 H 1 2.566 0.02 . 2 . . . . . . . . 6556 1 216 . 1 1 27 27 ASP HB3 H 1 2.675 0.02 . 2 . . . . . . . . 6556 1 217 . 1 1 27 27 ASP CA C 13 55.850 0.5 . 1 . . . . . . . . 6556 1 218 . 1 1 27 27 ASP N N 15 126.090 0.3 . 1 . . . . . . . . 6556 1 stop_ save_