data_5408 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5408 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for DFF-C domain of DFF45/ICAD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-02 _Entry.Accession_date 2002-07-02 _Entry.Last_release_date 2003-02-25 _Entry.Original_release_date 2003-02-25 _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 Kay Fukushima . . . 5408 2 Jun Kikuchi . . . 5408 3 Seizo Koshiba . . . 5408 4 Takanori Kigawa . . . 5408 5 Yutaka Kuroda . . . 5408 6 Shigeyuki Yokoyama . . . 5408 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5408 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 163 5408 '13C chemical shifts' 157 5408 '15N chemical shifts' 80 5408 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 . . 2003-02-25 2002-07-02 original author . 5408 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5408 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22140452 _Citation.DOI . _Citation.PubMed_ID 12144788 _Citation.Full_citation . _Citation.Title ; Solution Structure of the DFF-C Domain of DFF45/ICAD. A Structural Basis for the Regulation of Apoptotic DNA Fragmentation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 321 _Citation.Journal_issue 2 _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 317 _Citation.Page_last 327 _Citation.Year 2002 _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 Kay Fukushima . . . 5408 1 2 Jun Kikuchi . . . 5408 1 3 Seizo Koshiba . . . 5408 1 4 Takanori Kigawa . . . 5408 1 5 Yutaka Kuroda . . . 5408 1 6 Shigeyuki Yokoyama . . . 5408 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID apoptosis 5408 1 DFF40/CAD 5408 1 'chaperone-like activity' 5408 1 'stable domain' 5408 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_DFF _Assembly.Sf_category assembly _Assembly.Sf_framecode DFF _Assembly.Entry_ID 5408 _Assembly.ID 1 _Assembly.Name 'DFF40/DFF45 heterodimer' _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 ; The sample of DFF-C used for NMR spectroscopy had the prepeptide sequence GSHM at its N-terminal. These residues were not observed in the NMR spectrum. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID heterodimer 5408 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 'DFF45 C-terminal domain' 1 $DFF45_monomer . . . native . . . . . 5408 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DFF40/DFF45 heterodimer' system 5408 1 DFF abbreviation 5408 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DFF45_monomer _Entity.Sf_category entity _Entity.Sf_framecode DFF45_monomer _Entity.Entry_ID 5408 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA flagmentation factor 45kDa' _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 ; TGISRETSSDVALASHILTA LREKQAPELSLSSQDLELVT KEDPKALAVALNWDIKKTET VQEACERELALRLQQTQSLH SLRSISASKASPPGDLQNPK RARQDPT ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 PDB 1IYR . "Nmr Structure Ensemble Of Dff-C Domain" . . . . . 100.00 111 100.00 100.00 1.28e-67 . . . . 5408 1 2 no PDB 1KOY . "Nmr Structure Of Dff-C Domain" . . . . . 57.01 62 100.00 100.00 6.62e-33 . . . . 5408 1 3 no DBJ BAD96266 . "DNA fragmentation factor, 45kDa, alpha polypeptide isoform 1 variant [Homo sapiens]" . . . . . 100.00 331 100.00 100.00 4.27e-65 . . . . 5408 1 4 no DBJ BAG36122 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 331 100.00 100.00 4.14e-65 . . . . 5408 1 5 no DBJ BAJ20745 . "DNA fragmentation factor, 45kDa, alpha polypeptide [synthetic construct]" . . . . . 100.00 331 100.00 100.00 4.14e-65 . . . . 5408 1 6 no GB AAC51249 . "DNA fragmentation factor-45 [Homo sapiens]" . . . . . 100.00 331 100.00 100.00 4.14e-65 . . . . 5408 1 7 no GB AAH00037 . "DNA fragmentation factor, 45kDa, alpha polypeptide [Homo sapiens]" . . . . . 100.00 331 100.00 100.00 4.14e-65 . . . . 5408 1 8 no GB AAH07112 . "DNA fragmentation factor, 45kDa, alpha polypeptide [Homo sapiens]" . . . . . 100.00 331 100.00 100.00 4.14e-65 . . . . 5408 1 9 no GB AAH07721 . "DNA fragmentation factor, 45kDa, alpha polypeptide [Homo sapiens]" . . . . . 100.00 331 99.07 99.07 6.19e-64 . . . . 5408 1 10 no GB AAP35626 . "DNA fragmentation factor, 45kDa, alpha polypeptide [Homo sapiens]" . . . . . 100.00 331 100.00 100.00 4.14e-65 . . . . 5408 1 11 no REF NP_004392 . "DNA fragmentation factor subunit alpha isoform 1 [Homo sapiens]" . . . . . 100.00 331 100.00 100.00 4.14e-65 . . . . 5408 1 12 no REF XP_004024685 . "PREDICTED: DNA fragmentation factor subunit alpha [Gorilla gorilla gorilla]" . . . . . 100.00 331 97.20 98.13 2.26e-62 . . . . 5408 1 13 no SP O00273 . "RecName: Full=DNA fragmentation factor subunit alpha; AltName: Full=DNA fragmentation factor 45 kDa subunit; Short=DFF-45; AltN" . . . . . 100.00 331 100.00 100.00 4.14e-65 . . . . 5408 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA flagmentation factor 45kDa' common 5408 1 DFF45 abbreviation 5408 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 . THR . 5408 1 2 . GLY . 5408 1 3 . ILE . 5408 1 4 . SER . 5408 1 5 . ARG . 5408 1 6 . GLU . 5408 1 7 . THR . 5408 1 8 . SER . 5408 1 9 . SER . 5408 1 10 . ASP . 5408 1 11 . VAL . 5408 1 12 . ALA . 5408 1 13 . LEU . 5408 1 14 . ALA . 5408 1 15 . SER . 5408 1 16 . HIS . 5408 1 17 . ILE . 5408 1 18 . LEU . 5408 1 19 . THR . 5408 1 20 . ALA . 5408 1 21 . LEU . 5408 1 22 . ARG . 5408 1 23 . GLU . 5408 1 24 . LYS . 5408 1 25 . GLN . 5408 1 26 . ALA . 5408 1 27 . PRO . 5408 1 28 . GLU . 5408 1 29 . LEU . 5408 1 30 . SER . 5408 1 31 . LEU . 5408 1 32 . SER . 5408 1 33 . SER . 5408 1 34 . GLN . 5408 1 35 . ASP . 5408 1 36 . LEU . 5408 1 37 . GLU . 5408 1 38 . LEU . 5408 1 39 . VAL . 5408 1 40 . THR . 5408 1 41 . LYS . 5408 1 42 . GLU . 5408 1 43 . ASP . 5408 1 44 . PRO . 5408 1 45 . LYS . 5408 1 46 . ALA . 5408 1 47 . LEU . 5408 1 48 . ALA . 5408 1 49 . VAL . 5408 1 50 . ALA . 5408 1 51 . LEU . 5408 1 52 . ASN . 5408 1 53 . TRP . 5408 1 54 . ASP . 5408 1 55 . ILE . 5408 1 56 . LYS . 5408 1 57 . LYS . 5408 1 58 . THR . 5408 1 59 . GLU . 5408 1 60 . THR . 5408 1 61 . VAL . 5408 1 62 . GLN . 5408 1 63 . GLU . 5408 1 64 . ALA . 5408 1 65 . CYS . 5408 1 66 . GLU . 5408 1 67 . ARG . 5408 1 68 . GLU . 5408 1 69 . LEU . 5408 1 70 . ALA . 5408 1 71 . LEU . 5408 1 72 . ARG . 5408 1 73 . LEU . 5408 1 74 . GLN . 5408 1 75 . GLN . 5408 1 76 . THR . 5408 1 77 . GLN . 5408 1 78 . SER . 5408 1 79 . LEU . 5408 1 80 . HIS . 5408 1 81 . SER . 5408 1 82 . LEU . 5408 1 83 . ARG . 5408 1 84 . SER . 5408 1 85 . ILE . 5408 1 86 . SER . 5408 1 87 . ALA . 5408 1 88 . SER . 5408 1 89 . LYS . 5408 1 90 . ALA . 5408 1 91 . SER . 5408 1 92 . PRO . 5408 1 93 . PRO . 5408 1 94 . GLY . 5408 1 95 . ASP . 5408 1 96 . LEU . 5408 1 97 . GLN . 5408 1 98 . ASN . 5408 1 99 . PRO . 5408 1 100 . LYS . 5408 1 101 . ARG . 5408 1 102 . ALA . 5408 1 103 . ARG . 5408 1 104 . GLN . 5408 1 105 . ASP . 5408 1 106 . PRO . 5408 1 107 . THR . 5408 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 . THR 1 1 5408 1 . GLY 2 2 5408 1 . ILE 3 3 5408 1 . SER 4 4 5408 1 . ARG 5 5 5408 1 . GLU 6 6 5408 1 . THR 7 7 5408 1 . SER 8 8 5408 1 . SER 9 9 5408 1 . ASP 10 10 5408 1 . VAL 11 11 5408 1 . ALA 12 12 5408 1 . LEU 13 13 5408 1 . ALA 14 14 5408 1 . SER 15 15 5408 1 . HIS 16 16 5408 1 . ILE 17 17 5408 1 . LEU 18 18 5408 1 . THR 19 19 5408 1 . ALA 20 20 5408 1 . LEU 21 21 5408 1 . ARG 22 22 5408 1 . GLU 23 23 5408 1 . LYS 24 24 5408 1 . GLN 25 25 5408 1 . ALA 26 26 5408 1 . PRO 27 27 5408 1 . GLU 28 28 5408 1 . LEU 29 29 5408 1 . SER 30 30 5408 1 . LEU 31 31 5408 1 . SER 32 32 5408 1 . SER 33 33 5408 1 . GLN 34 34 5408 1 . ASP 35 35 5408 1 . LEU 36 36 5408 1 . GLU 37 37 5408 1 . LEU 38 38 5408 1 . VAL 39 39 5408 1 . THR 40 40 5408 1 . LYS 41 41 5408 1 . GLU 42 42 5408 1 . ASP 43 43 5408 1 . PRO 44 44 5408 1 . LYS 45 45 5408 1 . ALA 46 46 5408 1 . LEU 47 47 5408 1 . ALA 48 48 5408 1 . VAL 49 49 5408 1 . ALA 50 50 5408 1 . LEU 51 51 5408 1 . ASN 52 52 5408 1 . TRP 53 53 5408 1 . ASP 54 54 5408 1 . ILE 55 55 5408 1 . LYS 56 56 5408 1 . LYS 57 57 5408 1 . THR 58 58 5408 1 . GLU 59 59 5408 1 . THR 60 60 5408 1 . VAL 61 61 5408 1 . GLN 62 62 5408 1 . GLU 63 63 5408 1 . ALA 64 64 5408 1 . CYS 65 65 5408 1 . GLU 66 66 5408 1 . ARG 67 67 5408 1 . GLU 68 68 5408 1 . LEU 69 69 5408 1 . ALA 70 70 5408 1 . LEU 71 71 5408 1 . ARG 72 72 5408 1 . LEU 73 73 5408 1 . GLN 74 74 5408 1 . GLN 75 75 5408 1 . THR 76 76 5408 1 . GLN 77 77 5408 1 . SER 78 78 5408 1 . LEU 79 79 5408 1 . HIS 80 80 5408 1 . SER 81 81 5408 1 . LEU 82 82 5408 1 . ARG 83 83 5408 1 . SER 84 84 5408 1 . ILE 85 85 5408 1 . SER 86 86 5408 1 . ALA 87 87 5408 1 . SER 88 88 5408 1 . LYS 89 89 5408 1 . ALA 90 90 5408 1 . SER 91 91 5408 1 . PRO 92 92 5408 1 . PRO 93 93 5408 1 . GLY 94 94 5408 1 . ASP 95 95 5408 1 . LEU 96 96 5408 1 . GLN 97 97 5408 1 . ASN 98 98 5408 1 . PRO 99 99 5408 1 . LYS 100 100 5408 1 . ARG 101 101 5408 1 . ALA 102 102 5408 1 . ARG 103 103 5408 1 . GLN 104 104 5408 1 . ASP 105 105 5408 1 . PRO 106 106 5408 1 . THR 107 107 5408 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 5408 _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 $DFF45_monomer . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5408 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 5408 _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 $DFF45_monomer . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli JM109 . . . . . . . . . . . . plasmid . . pET15-b . . . . . . 5408 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Sample.Sf_category sample _Sample.Sf_framecode sample1 _Sample.Entry_ID 5408 _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 'DNA flagmentation factor 45kDa' . . . 1 $DFF45_monomer . . . 0.5 3.0 mM . . . . 5408 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 5408 _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 0.1 n/a 5408 1 temperature 298 0.1 K 5408 1 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 5408 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5408 _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 DRX . 600 . . . 5408 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 5408 _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 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 2 '15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 3 '15N TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 4 '13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 5 '13C NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 6 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 7 HCCH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 8 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 9 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 10 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 11 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 1 12 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5408 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 5408 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5408 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5408 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5408 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '13C 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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5408 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '13C 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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5408 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCCH-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 5408 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCCH-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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5408 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNCO _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 5408 _NMR_spec_expt.ID 9 _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5408 _NMR_spec_expt.ID 10 _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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5408 _NMR_spec_expt.ID 11 _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_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5408 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name CBCANH _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 5408 _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 . . . . . . . . . 5408 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5408 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5408 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_DFF-C_shift_set _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode DFF-C_shift_set _Assigned_chem_shift_list.Entry_ID 5408 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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 $sample1 . 5408 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 THR N N 15 114.789 0.050 . 1 . . . . . . . . 5408 1 2 . 1 1 1 1 THR H H 1 8.115 0.010 . 1 . . . . . . . . 5408 1 3 . 1 1 1 1 THR HA H 1 4.698 0.010 . 1 . . . . . . . . 5408 1 4 . 1 1 1 1 THR CA C 13 59.741 0.200 . 1 . . . . . . . . 5408 1 5 . 1 1 1 1 THR C C 13 172.655 0.200 . 1 . . . . . . . . 5408 1 6 . 1 1 2 2 GLY N N 15 110.992 0.050 . 1 . . . . . . . . 5408 1 7 . 1 1 2 2 GLY H H 1 8.375 0.010 . 1 . . . . . . . . 5408 1 8 . 1 1 2 2 GLY HA2 H 1 3.891 0.010 . 2 . . . . . . . . 5408 1 9 . 1 1 2 2 GLY CA C 13 42.998 0.200 . 1 . . . . . . . . 5408 1 10 . 1 1 3 3 ILE N N 15 119.382 0.050 . 1 . . . . . . . . 5408 1 11 . 1 1 3 3 ILE H H 1 7.897 0.010 . 1 . . . . . . . . 5408 1 12 . 1 1 3 3 ILE HA H 1 4.133 0.010 . 1 . . . . . . . . 5408 1 13 . 1 1 3 3 ILE CA C 13 58.695 0.200 . 1 . . . . . . . . 5408 1 14 . 1 1 3 3 ILE C C 13 173.993 0.200 . 1 . . . . . . . . 5408 1 15 . 1 1 4 4 SER N N 15 119.664 0.050 . 1 . . . . . . . . 5408 1 16 . 1 1 4 4 SER H H 1 8.337 0.010 . 1 . . . . . . . . 5408 1 17 . 1 1 4 4 SER HA H 1 4.407 0.010 . 1 . . . . . . . . 5408 1 18 . 1 1 4 4 SER CA C 13 55.692 0.200 . 1 . . . . . . . . 5408 1 19 . 1 1 4 4 SER C C 13 172.092 0.200 . 1 . . . . . . . . 5408 1 20 . 1 1 5 5 ARG N N 15 123.108 0.050 . 1 . . . . . . . . 5408 1 21 . 1 1 5 5 ARG H H 1 8.368 0.010 . 1 . . . . . . . . 5408 1 22 . 1 1 5 5 ARG HA H 1 4.288 0.010 . 1 . . . . . . . . 5408 1 23 . 1 1 5 5 ARG CA C 13 53.781 0.200 . 1 . . . . . . . . 5408 1 24 . 1 1 5 5 ARG C C 13 173.879 0.200 . 1 . . . . . . . . 5408 1 25 . 1 1 6 6 GLU N N 15 121.525 0.050 . 1 . . . . . . . . 5408 1 26 . 1 1 6 6 GLU H H 1 8.466 0.010 . 1 . . . . . . . . 5408 1 27 . 1 1 6 6 GLU HA H 1 4.253 0.010 . 1 . . . . . . . . 5408 1 28 . 1 1 6 6 GLU CA C 13 54.550 0.200 . 1 . . . . . . . . 5408 1 29 . 1 1 6 6 GLU C C 13 174.335 0.200 . 1 . . . . . . . . 5408 1 30 . 1 1 7 7 THR N N 15 114.261 0.050 . 1 . . . . . . . . 5408 1 31 . 1 1 7 7 THR H H 1 8.085 0.010 . 1 . . . . . . . . 5408 1 32 . 1 1 7 7 THR HA H 1 4.310 0.010 . 1 . . . . . . . . 5408 1 33 . 1 1 7 7 THR CA C 13 59.365 0.200 . 1 . . . . . . . . 5408 1 34 . 1 1 7 7 THR C C 13 172.170 0.200 . 1 . . . . . . . . 5408 1 35 . 1 1 8 8 SER N N 15 117.780 0.050 . 1 . . . . . . . . 5408 1 36 . 1 1 8 8 SER H H 1 8.286 0.010 . 1 . . . . . . . . 5408 1 37 . 1 1 8 8 SER HA H 1 4.432 0.010 . 1 . . . . . . . . 5408 1 38 . 1 1 8 8 SER CA C 13 56.211 0.200 . 1 . . . . . . . . 5408 1 39 . 1 1 8 8 SER C C 13 172.107 0.200 . 1 . . . . . . . . 5408 1 40 . 1 1 9 9 SER N N 15 117.317 0.050 . 1 . . . . . . . . 5408 1 41 . 1 1 9 9 SER H H 1 8.297 0.010 . 1 . . . . . . . . 5408 1 42 . 1 1 9 9 SER HA H 1 4.405 0.010 . 1 . . . . . . . . 5408 1 43 . 1 1 9 9 SER CA C 13 56.006 0.200 . 1 . . . . . . . . 5408 1 44 . 1 1 9 9 SER C C 13 172.091 0.200 . 1 . . . . . . . . 5408 1 45 . 1 1 10 10 ASP N N 15 121.887 0.050 . 1 . . . . . . . . 5408 1 46 . 1 1 10 10 ASP H H 1 8.221 0.010 . 1 . . . . . . . . 5408 1 47 . 1 1 10 10 ASP HA H 1 4.557 0.010 . 1 . . . . . . . . 5408 1 48 . 1 1 10 10 ASP CA C 13 52.077 0.200 . 1 . . . . . . . . 5408 1 49 . 1 1 10 10 ASP C C 13 171.601 0.200 . 1 . . . . . . . . 5408 1 50 . 1 1 11 11 VAL N N 15 117.501 0.050 . 1 . . . . . . . . 5408 1 51 . 1 1 11 11 VAL H H 1 7.948 0.010 . 1 . . . . . . . . 5408 1 52 . 1 1 11 11 VAL HA H 1 4.138 0.010 . 1 . . . . . . . . 5408 1 53 . 1 1 11 11 VAL CA C 13 59.141 0.200 . 1 . . . . . . . . 5408 1 54 . 1 1 11 11 VAL C C 13 173.202 0.200 . 1 . . . . . . . . 5408 1 55 . 1 1 12 12 ALA N N 15 128.145 0.050 . 1 . . . . . . . . 5408 1 56 . 1 1 12 12 ALA H H 1 8.788 0.010 . 1 . . . . . . . . 5408 1 57 . 1 1 12 12 ALA HA H 1 4.306 0.010 . 1 . . . . . . . . 5408 1 58 . 1 1 12 12 ALA CA C 13 49.576 0.200 . 1 . . . . . . . . 5408 1 59 . 1 1 12 12 ALA C C 13 175.131 0.200 . 1 . . . . . . . . 5408 1 60 . 1 1 13 13 LEU N N 15 118.872 0.050 . 1 . . . . . . . . 5408 1 61 . 1 1 13 13 LEU H H 1 7.240 0.010 . 1 . . . . . . . . 5408 1 62 . 1 1 13 13 LEU HA H 1 4.028 0.010 . 1 . . . . . . . . 5408 1 63 . 1 1 13 13 LEU CA C 13 52.037 0.200 . 1 . . . . . . . . 5408 1 64 . 1 1 13 13 LEU C C 13 173.214 0.200 . 1 . . . . . . . . 5408 1 65 . 1 1 14 14 ALA N N 15 123.090 0.050 . 1 . . . . . . . . 5408 1 66 . 1 1 14 14 ALA H H 1 7.925 0.010 . 1 . . . . . . . . 5408 1 67 . 1 1 14 14 ALA HA H 1 4.101 0.010 . 1 . . . . . . . . 5408 1 68 . 1 1 14 14 ALA CA C 13 49.709 0.200 . 1 . . . . . . . . 5408 1 69 . 1 1 14 14 ALA C C 13 176.703 0.200 . 1 . . . . . . . . 5408 1 70 . 1 1 15 15 SER N N 15 116.519 0.050 . 1 . . . . . . . . 5408 1 71 . 1 1 15 15 SER H H 1 8.730 0.010 . 1 . . . . . . . . 5408 1 72 . 1 1 15 15 SER HA H 1 3.889 0.010 . 1 . . . . . . . . 5408 1 73 . 1 1 15 15 SER CA C 13 59.740 0.200 . 1 . . . . . . . . 5408 1 74 . 1 1 16 16 HIS HA H 1 4.338 0.010 . 1 . . . . . . . . 5408 1 75 . 1 1 16 16 HIS CA C 13 57.213 0.200 . 1 . . . . . . . . 5408 1 76 . 1 1 16 16 HIS C C 13 175.191 0.200 . 1 . . . . . . . . 5408 1 77 . 1 1 17 17 ILE N N 15 122.821 0.050 . 1 . . . . . . . . 5408 1 78 . 1 1 17 17 ILE H H 1 6.718 0.010 . 1 . . . . . . . . 5408 1 79 . 1 1 17 17 ILE HA H 1 3.370 0.010 . 1 . . . . . . . . 5408 1 80 . 1 1 17 17 ILE CA C 13 62.144 0.200 . 1 . . . . . . . . 5408 1 81 . 1 1 17 17 ILE C C 13 174.478 0.200 . 1 . . . . . . . . 5408 1 82 . 1 1 18 18 LEU N N 15 117.780 0.050 . 1 . . . . . . . . 5408 1 83 . 1 1 18 18 LEU H H 1 6.987 0.010 . 1 . . . . . . . . 5408 1 84 . 1 1 18 18 LEU HA H 1 3.609 0.010 . 1 . . . . . . . . 5408 1 85 . 1 1 18 18 LEU CA C 13 55.877 0.200 . 1 . . . . . . . . 5408 1 86 . 1 1 18 18 LEU C C 13 176.345 0.200 . 1 . . . . . . . . 5408 1 87 . 1 1 19 19 THR N N 15 113.325 0.050 . 1 . . . . . . . . 5408 1 88 . 1 1 19 19 THR H H 1 8.260 0.010 . 1 . . . . . . . . 5408 1 89 . 1 1 19 19 THR HA H 1 3.678 0.010 . 1 . . . . . . . . 5408 1 90 . 1 1 19 19 THR CA C 13 64.575 0.200 . 1 . . . . . . . . 5408 1 91 . 1 1 19 19 THR C C 13 172.858 0.200 . 1 . . . . . . . . 5408 1 92 . 1 1 20 20 ALA N N 15 122.949 0.050 . 1 . . . . . . . . 5408 1 93 . 1 1 20 20 ALA H H 1 7.154 0.010 . 1 . . . . . . . . 5408 1 94 . 1 1 20 20 ALA HA H 1 3.974 0.010 . 1 . . . . . . . . 5408 1 95 . 1 1 20 20 ALA CA C 13 53.362 0.200 . 1 . . . . . . . . 5408 1 96 . 1 1 20 20 ALA C C 13 176.938 0.200 . 1 . . . . . . . . 5408 1 97 . 1 1 21 21 LEU N N 15 113.775 0.050 . 1 . . . . . . . . 5408 1 98 . 1 1 21 21 LEU H H 1 7.948 0.010 . 1 . . . . . . . . 5408 1 99 . 1 1 21 21 LEU HA H 1 3.860 0.010 . 1 . . . . . . . . 5408 1 100 . 1 1 21 21 LEU CA C 13 55.128 0.200 . 1 . . . . . . . . 5408 1 101 . 1 1 21 21 LEU C C 13 175.176 0.200 . 1 . . . . . . . . 5408 1 102 . 1 1 22 22 ARG N N 15 113.709 0.050 . 1 . . . . . . . . 5408 1 103 . 1 1 22 22 ARG H H 1 7.821 0.010 . 1 . . . . . . . . 5408 1 104 . 1 1 22 22 ARG HA H 1 4.219 0.010 . 1 . . . . . . . . 5408 1 105 . 1 1 22 22 ARG CA C 13 56.765 0.200 . 1 . . . . . . . . 5408 1 106 . 1 1 22 22 ARG C C 13 176.922 0.200 . 1 . . . . . . . . 5408 1 107 . 1 1 23 23 GLU N N 15 113.921 0.050 . 1 . . . . . . . . 5408 1 108 . 1 1 23 23 GLU H H 1 8.117 0.010 . 1 . . . . . . . . 5408 1 109 . 1 1 23 23 GLU HA H 1 4.357 0.010 . 1 . . . . . . . . 5408 1 110 . 1 1 23 23 GLU CA C 13 55.434 0.200 . 1 . . . . . . . . 5408 1 111 . 1 1 23 23 GLU C C 13 175.378 0.200 . 1 . . . . . . . . 5408 1 112 . 1 1 24 24 LYS N N 15 117.820 0.050 . 1 . . . . . . . . 5408 1 113 . 1 1 24 24 LYS H H 1 7.976 0.010 . 1 . . . . . . . . 5408 1 114 . 1 1 24 24 LYS HA H 1 4.484 0.010 . 1 . . . . . . . . 5408 1 115 . 1 1 24 24 LYS CA C 13 52.789 0.200 . 1 . . . . . . . . 5408 1 116 . 1 1 24 24 LYS C C 13 173.992 0.200 . 1 . . . . . . . . 5408 1 117 . 1 1 25 25 GLN N N 15 121.578 0.050 . 1 . . . . . . . . 5408 1 118 . 1 1 25 25 GLN H H 1 8.409 0.010 . 1 . . . . . . . . 5408 1 119 . 1 1 25 25 GLN HA H 1 4.091 0.010 . 1 . . . . . . . . 5408 1 120 . 1 1 25 25 GLN CA C 13 54.547 0.200 . 1 . . . . . . . . 5408 1 121 . 1 1 25 25 GLN C C 13 173.668 0.200 . 1 . . . . . . . . 5408 1 122 . 1 1 26 26 ALA N N 15 122.380 0.050 . 1 . . . . . . . . 5408 1 123 . 1 1 26 26 ALA H H 1 8.539 0.010 . 1 . . . . . . . . 5408 1 124 . 1 1 26 26 ALA HA H 1 4.630 0.010 . 1 . . . . . . . . 5408 1 125 . 1 1 26 26 ALA CA C 13 48.540 0.200 . 1 . . . . . . . . 5408 1 126 . 1 1 27 27 PRO HA H 1 3.810 0.010 . 1 . . . . . . . . 5408 1 127 . 1 1 27 27 PRO CA C 13 62.553 0.200 . 1 . . . . . . . . 5408 1 128 . 1 1 27 27 PRO C C 13 175.313 0.200 . 1 . . . . . . . . 5408 1 129 . 1 1 28 28 GLU N N 15 119.756 0.050 . 1 . . . . . . . . 5408 1 130 . 1 1 28 28 GLU H H 1 10.715 0.010 . 1 . . . . . . . . 5408 1 131 . 1 1 28 28 GLU HA H 1 4.035 0.010 . 1 . . . . . . . . 5408 1 132 . 1 1 28 28 GLU CA C 13 55.725 0.200 . 1 . . . . . . . . 5408 1 133 . 1 1 28 28 GLU C C 13 173.388 0.200 . 1 . . . . . . . . 5408 1 134 . 1 1 29 29 LEU N N 15 115.822 0.050 . 1 . . . . . . . . 5408 1 135 . 1 1 29 29 LEU H H 1 7.270 0.010 . 1 . . . . . . . . 5408 1 136 . 1 1 29 29 LEU HA H 1 4.048 0.010 . 1 . . . . . . . . 5408 1 137 . 1 1 29 29 LEU CA C 13 53.593 0.200 . 1 . . . . . . . . 5408 1 138 . 1 1 29 29 LEU C C 13 176.400 0.200 . 1 . . . . . . . . 5408 1 139 . 1 1 30 30 SER N N 15 111.464 0.050 . 1 . . . . . . . . 5408 1 140 . 1 1 30 30 SER H H 1 7.673 0.010 . 1 . . . . . . . . 5408 1 141 . 1 1 30 30 SER HA H 1 4.488 0.010 . 1 . . . . . . . . 5408 1 142 . 1 1 30 30 SER CA C 13 56.545 0.200 . 1 . . . . . . . . 5408 1 143 . 1 1 31 31 LEU N N 15 121.745 0.050 . 1 . . . . . . . . 5408 1 144 . 1 1 31 31 LEU H H 1 6.880 0.010 . 1 . . . . . . . . 5408 1 145 . 1 1 31 31 LEU HA H 1 4.624 0.010 . 1 . . . . . . . . 5408 1 146 . 1 1 31 31 LEU CA C 13 51.633 0.200 . 1 . . . . . . . . 5408 1 147 . 1 1 31 31 LEU C C 13 174.646 0.200 . 1 . . . . . . . . 5408 1 148 . 1 1 32 32 SER N N 15 118.904 0.050 . 1 . . . . . . . . 5408 1 149 . 1 1 32 32 SER H H 1 9.513 0.010 . 1 . . . . . . . . 5408 1 150 . 1 1 32 32 SER HA H 1 4.421 0.010 . 1 . . . . . . . . 5408 1 151 . 1 1 32 32 SER CA C 13 55.086 0.200 . 1 . . . . . . . . 5408 1 152 . 1 1 33 33 SER N N 15 119.103 0.050 . 1 . . . . . . . . 5408 1 153 . 1 1 33 33 SER H H 1 9.355 0.010 . 1 . . . . . . . . 5408 1 154 . 1 1 33 33 SER HA H 1 3.767 0.010 . 1 . . . . . . . . 5408 1 155 . 1 1 33 33 SER CA C 13 59.783 0.200 . 1 . . . . . . . . 5408 1 156 . 1 1 33 33 SER C C 13 173.584 0.200 . 1 . . . . . . . . 5408 1 157 . 1 1 34 34 GLN N N 15 120.855 0.050 . 1 . . . . . . . . 5408 1 158 . 1 1 34 34 GLN H H 1 8.467 0.010 . 1 . . . . . . . . 5408 1 159 . 1 1 34 34 GLN HA H 1 4.027 0.010 . 1 . . . . . . . . 5408 1 160 . 1 1 34 34 GLN CA C 13 57.136 0.200 . 1 . . . . . . . . 5408 1 161 . 1 1 34 34 GLN C C 13 175.665 0.200 . 1 . . . . . . . . 5408 1 162 . 1 1 35 35 ASP N N 15 121.838 0.050 . 1 . . . . . . . . 5408 1 163 . 1 1 35 35 ASP H H 1 7.627 0.010 . 1 . . . . . . . . 5408 1 164 . 1 1 35 35 ASP HA H 1 4.420 0.010 . 1 . . . . . . . . 5408 1 165 . 1 1 35 35 ASP CA C 13 55.107 0.200 . 1 . . . . . . . . 5408 1 166 . 1 1 35 35 ASP C C 13 176.184 0.200 . 1 . . . . . . . . 5408 1 167 . 1 1 36 36 LEU N N 15 119.263 0.050 . 1 . . . . . . . . 5408 1 168 . 1 1 36 36 LEU H H 1 8.619 0.010 . 1 . . . . . . . . 5408 1 169 . 1 1 36 36 LEU HA H 1 3.789 0.010 . 1 . . . . . . . . 5408 1 170 . 1 1 36 36 LEU CA C 13 55.681 0.200 . 1 . . . . . . . . 5408 1 171 . 1 1 36 36 LEU C C 13 176.990 0.200 . 1 . . . . . . . . 5408 1 172 . 1 1 37 37 GLU N N 15 118.129 0.050 . 1 . . . . . . . . 5408 1 173 . 1 1 37 37 GLU H H 1 7.775 0.010 . 1 . . . . . . . . 5408 1 174 . 1 1 37 37 GLU HA H 1 3.740 0.010 . 1 . . . . . . . . 5408 1 175 . 1 1 37 37 GLU CA C 13 57.281 0.200 . 1 . . . . . . . . 5408 1 176 . 1 1 37 37 GLU C C 13 176.905 0.200 . 1 . . . . . . . . 5408 1 177 . 1 1 38 38 LEU N N 15 118.230 0.050 . 1 . . . . . . . . 5408 1 178 . 1 1 38 38 LEU H H 1 7.517 0.010 . 1 . . . . . . . . 5408 1 179 . 1 1 38 38 LEU HA H 1 3.889 0.010 . 1 . . . . . . . . 5408 1 180 . 1 1 38 38 LEU CA C 13 55.984 0.200 . 1 . . . . . . . . 5408 1 181 . 1 1 38 38 LEU C C 13 178.046 0.200 . 1 . . . . . . . . 5408 1 182 . 1 1 39 39 VAL N N 15 118.534 0.050 . 1 . . . . . . . . 5408 1 183 . 1 1 39 39 VAL H H 1 8.059 0.010 . 1 . . . . . . . . 5408 1 184 . 1 1 39 39 VAL HA H 1 3.357 0.010 . 1 . . . . . . . . 5408 1 185 . 1 1 39 39 VAL CA C 13 65.280 0.200 . 1 . . . . . . . . 5408 1 186 . 1 1 39 39 VAL C C 13 176.408 0.200 . 1 . . . . . . . . 5408 1 187 . 1 1 40 40 THR N N 15 108.434 0.050 . 1 . . . . . . . . 5408 1 188 . 1 1 40 40 THR H H 1 7.916 0.010 . 1 . . . . . . . . 5408 1 189 . 1 1 40 40 THR HA H 1 3.846 0.010 . 1 . . . . . . . . 5408 1 190 . 1 1 40 40 THR CA C 13 62.858 0.200 . 1 . . . . . . . . 5408 1 191 . 1 1 40 40 THR C C 13 172.784 0.200 . 1 . . . . . . . . 5408 1 192 . 1 1 41 41 LYS N N 15 118.159 0.050 . 1 . . . . . . . . 5408 1 193 . 1 1 41 41 LYS H H 1 7.169 0.010 . 1 . . . . . . . . 5408 1 194 . 1 1 41 41 LYS HA H 1 4.240 0.010 . 1 . . . . . . . . 5408 1 195 . 1 1 41 41 LYS CA C 13 54.105 0.200 . 1 . . . . . . . . 5408 1 196 . 1 1 41 41 LYS C C 13 174.264 0.200 . 1 . . . . . . . . 5408 1 197 . 1 1 42 42 GLU N N 15 120.176 0.050 . 1 . . . . . . . . 5408 1 198 . 1 1 42 42 GLU H H 1 6.915 0.010 . 1 . . . . . . . . 5408 1 199 . 1 1 42 42 GLU HA H 1 4.162 0.010 . 1 . . . . . . . . 5408 1 200 . 1 1 42 42 GLU CA C 13 53.079 0.200 . 1 . . . . . . . . 5408 1 201 . 1 1 42 42 GLU C C 13 173.628 0.200 . 1 . . . . . . . . 5408 1 202 . 1 1 43 43 ASP N N 15 127.586 0.050 . 1 . . . . . . . . 5408 1 203 . 1 1 43 43 ASP H H 1 9.163 0.010 . 1 . . . . . . . . 5408 1 204 . 1 1 43 43 ASP HA H 1 4.709 0.010 . 1 . . . . . . . . 5408 1 205 . 1 1 43 43 ASP CA C 13 49.649 0.200 . 1 . . . . . . . . 5408 1 206 . 1 1 44 44 PRO HA H 1 4.017 0.010 . 1 . . . . . . . . 5408 1 207 . 1 1 44 44 PRO CA C 13 62.811 0.200 . 1 . . . . . . . . 5408 1 208 . 1 1 44 44 PRO C C 13 175.901 0.200 . 1 . . . . . . . . 5408 1 209 . 1 1 45 45 LYS N N 15 115.818 0.050 . 1 . . . . . . . . 5408 1 210 . 1 1 45 45 LYS H H 1 7.952 0.010 . 1 . . . . . . . . 5408 1 211 . 1 1 45 45 LYS HA H 1 3.913 0.010 . 1 . . . . . . . . 5408 1 212 . 1 1 45 45 LYS CA C 13 57.402 0.200 . 1 . . . . . . . . 5408 1 213 . 1 1 45 45 LYS C C 13 176.609 0.200 . 1 . . . . . . . . 5408 1 214 . 1 1 46 46 ALA N N 15 121.154 0.050 . 1 . . . . . . . . 5408 1 215 . 1 1 46 46 ALA H H 1 7.284 0.010 . 1 . . . . . . . . 5408 1 216 . 1 1 46 46 ALA HA H 1 4.080 0.010 . 1 . . . . . . . . 5408 1 217 . 1 1 46 46 ALA CA C 13 51.935 0.200 . 1 . . . . . . . . 5408 1 218 . 1 1 46 46 ALA C C 13 178.479 0.200 . 1 . . . . . . . . 5408 1 219 . 1 1 47 47 LEU N N 15 120.855 0.050 . 1 . . . . . . . . 5408 1 220 . 1 1 47 47 LEU H H 1 8.202 0.010 . 1 . . . . . . . . 5408 1 221 . 1 1 47 47 LEU HA H 1 3.845 0.010 . 1 . . . . . . . . 5408 1 222 . 1 1 47 47 LEU CA C 13 55.021 0.200 . 1 . . . . . . . . 5408 1 223 . 1 1 47 47 LEU C C 13 174.432 0.200 . 1 . . . . . . . . 5408 1 224 . 1 1 48 48 ALA N N 15 120.838 0.050 . 1 . . . . . . . . 5408 1 225 . 1 1 48 48 ALA H H 1 8.359 0.010 . 1 . . . . . . . . 5408 1 226 . 1 1 48 48 ALA HA H 1 3.931 0.010 . 1 . . . . . . . . 5408 1 227 . 1 1 48 48 ALA CA C 13 53.466 0.200 . 1 . . . . . . . . 5408 1 228 . 1 1 48 48 ALA C C 13 178.581 0.200 . 1 . . . . . . . . 5408 1 229 . 1 1 49 49 VAL N N 15 115.822 0.050 . 1 . . . . . . . . 5408 1 230 . 1 1 49 49 VAL H H 1 7.253 0.010 . 1 . . . . . . . . 5408 1 231 . 1 1 49 49 VAL HA H 1 3.711 0.010 . 1 . . . . . . . . 5408 1 232 . 1 1 49 49 VAL CA C 13 63.350 0.200 . 1 . . . . . . . . 5408 1 233 . 1 1 49 49 VAL C C 13 176.939 0.200 . 1 . . . . . . . . 5408 1 234 . 1 1 50 50 ALA N N 15 122.353 0.050 . 1 . . . . . . . . 5408 1 235 . 1 1 50 50 ALA H H 1 7.592 0.010 . 1 . . . . . . . . 5408 1 236 . 1 1 50 50 ALA HA H 1 3.960 0.010 . 1 . . . . . . . . 5408 1 237 . 1 1 50 50 ALA CA C 13 52.409 0.200 . 1 . . . . . . . . 5408 1 238 . 1 1 50 50 ALA C C 13 177.080 0.200 . 1 . . . . . . . . 5408 1 239 . 1 1 51 51 LEU N N 15 115.364 0.050 . 1 . . . . . . . . 5408 1 240 . 1 1 51 51 LEU H H 1 7.516 0.010 . 1 . . . . . . . . 5408 1 241 . 1 1 51 51 LEU HA H 1 3.696 0.010 . 1 . . . . . . . . 5408 1 242 . 1 1 51 51 LEU CA C 13 52.090 0.200 . 1 . . . . . . . . 5408 1 243 . 1 1 51 51 LEU C C 13 173.581 0.200 . 1 . . . . . . . . 5408 1 244 . 1 1 52 52 ASN N N 15 116.822 0.050 . 1 . . . . . . . . 5408 1 245 . 1 1 52 52 ASN H H 1 7.810 0.010 . 1 . . . . . . . . 5408 1 246 . 1 1 52 52 ASN HA H 1 4.286 0.010 . 1 . . . . . . . . 5408 1 247 . 1 1 52 52 ASN CA C 13 51.884 0.200 . 1 . . . . . . . . 5408 1 248 . 1 1 52 52 ASN C C 13 172.458 0.200 . 1 . . . . . . . . 5408 1 249 . 1 1 53 53 TRP N N 15 118.768 0.050 . 1 . . . . . . . . 5408 1 250 . 1 1 53 53 TRP H H 1 8.582 0.010 . 1 . . . . . . . . 5408 1 251 . 1 1 53 53 TRP HA H 1 5.223 0.010 . 1 . . . . . . . . 5408 1 252 . 1 1 53 53 TRP CA C 13 50.566 0.200 . 1 . . . . . . . . 5408 1 253 . 1 1 53 53 TRP C C 13 173.961 0.200 . 1 . . . . . . . . 5408 1 254 . 1 1 54 54 ASP N N 15 116.285 0.050 . 1 . . . . . . . . 5408 1 255 . 1 1 54 54 ASP H H 1 8.022 0.010 . 1 . . . . . . . . 5408 1 256 . 1 1 54 54 ASP HA H 1 4.726 0.010 . 1 . . . . . . . . 5408 1 257 . 1 1 54 54 ASP CA C 13 50.815 0.200 . 1 . . . . . . . . 5408 1 258 . 1 1 54 54 ASP C C 13 176.102 0.200 . 1 . . . . . . . . 5408 1 259 . 1 1 55 55 ILE N N 15 124.113 0.050 . 1 . . . . . . . . 5408 1 260 . 1 1 55 55 ILE H H 1 8.776 0.010 . 1 . . . . . . . . 5408 1 261 . 1 1 55 55 ILE HA H 1 3.783 0.010 . 1 . . . . . . . . 5408 1 262 . 1 1 55 55 ILE CA C 13 61.450 0.200 . 1 . . . . . . . . 5408 1 263 . 1 1 55 55 ILE C C 13 174.068 0.200 . 1 . . . . . . . . 5408 1 264 . 1 1 56 56 LYS N N 15 121.804 0.050 . 1 . . . . . . . . 5408 1 265 . 1 1 56 56 LYS H H 1 8.046 0.010 . 1 . . . . . . . . 5408 1 266 . 1 1 56 56 LYS HA H 1 4.209 0.010 . 1 . . . . . . . . 5408 1 267 . 1 1 56 56 LYS CA C 13 56.661 0.200 . 1 . . . . . . . . 5408 1 268 . 1 1 56 56 LYS C C 13 177.606 0.200 . 1 . . . . . . . . 5408 1 269 . 1 1 57 57 LYS N N 15 122.274 0.050 . 1 . . . . . . . . 5408 1 270 . 1 1 57 57 LYS H H 1 8.056 0.010 . 1 . . . . . . . . 5408 1 271 . 1 1 57 57 LYS HA H 1 3.821 0.010 . 1 . . . . . . . . 5408 1 272 . 1 1 57 57 LYS CA C 13 57.229 0.200 . 1 . . . . . . . . 5408 1 273 . 1 1 57 57 LYS C C 13 176.148 0.200 . 1 . . . . . . . . 5408 1 274 . 1 1 58 58 THR N N 15 115.587 0.050 . 1 . . . . . . . . 5408 1 275 . 1 1 58 58 THR H H 1 7.685 0.010 . 1 . . . . . . . . 5408 1 276 . 1 1 58 58 THR HA H 1 3.919 0.010 . 1 . . . . . . . . 5408 1 277 . 1 1 58 58 THR CA C 13 65.948 0.200 . 1 . . . . . . . . 5408 1 278 . 1 1 58 58 THR C C 13 173.916 0.200 . 1 . . . . . . . . 5408 1 279 . 1 1 59 59 GLU N N 15 120.748 0.050 . 1 . . . . . . . . 5408 1 280 . 1 1 59 59 GLU H H 1 8.794 0.010 . 1 . . . . . . . . 5408 1 281 . 1 1 59 59 GLU HA H 1 4.104 0.010 . 1 . . . . . . . . 5408 1 282 . 1 1 59 59 GLU CA C 13 57.619 0.200 . 1 . . . . . . . . 5408 1 283 . 1 1 59 59 GLU C C 13 177.545 0.200 . 1 . . . . . . . . 5408 1 284 . 1 1 60 60 THR N N 15 116.227 0.050 . 1 . . . . . . . . 5408 1 285 . 1 1 60 60 THR H H 1 8.135 0.010 . 1 . . . . . . . . 5408 1 286 . 1 1 60 60 THR HA H 1 3.997 0.010 . 1 . . . . . . . . 5408 1 287 . 1 1 60 60 THR CA C 13 64.652 0.200 . 1 . . . . . . . . 5408 1 288 . 1 1 60 60 THR C C 13 174.751 0.200 . 1 . . . . . . . . 5408 1 289 . 1 1 61 61 VAL N N 15 124.788 0.050 . 1 . . . . . . . . 5408 1 290 . 1 1 61 61 VAL H H 1 8.116 0.010 . 1 . . . . . . . . 5408 1 291 . 1 1 61 61 VAL HA H 1 3.990 0.010 . 1 . . . . . . . . 5408 1 292 . 1 1 61 61 VAL CA C 13 63.850 0.200 . 1 . . . . . . . . 5408 1 293 . 1 1 61 61 VAL C C 13 176.604 0.200 . 1 . . . . . . . . 5408 1 294 . 1 1 62 62 GLN N N 15 121.440 0.050 . 1 . . . . . . . . 5408 1 295 . 1 1 62 62 GLN H H 1 8.670 0.010 . 1 . . . . . . . . 5408 1 296 . 1 1 62 62 GLN HA H 1 3.653 0.010 . 1 . . . . . . . . 5408 1 297 . 1 1 62 62 GLN CA C 13 59.602 0.200 . 1 . . . . . . . . 5408 1 298 . 1 1 62 62 GLN C C 13 176.649 0.200 . 1 . . . . . . . . 5408 1 299 . 1 1 63 63 GLU N N 15 119.774 0.050 . 1 . . . . . . . . 5408 1 300 . 1 1 63 63 GLU H H 1 8.348 0.010 . 1 . . . . . . . . 5408 1 301 . 1 1 63 63 GLU HA H 1 4.050 0.010 . 1 . . . . . . . . 5408 1 302 . 1 1 63 63 GLU CA C 13 57.229 0.200 . 1 . . . . . . . . 5408 1 303 . 1 1 63 63 GLU C C 13 176.452 0.200 . 1 . . . . . . . . 5408 1 304 . 1 1 64 64 ALA N N 15 122.932 0.050 . 1 . . . . . . . . 5408 1 305 . 1 1 64 64 ALA H H 1 7.963 0.010 . 1 . . . . . . . . 5408 1 306 . 1 1 64 64 ALA HA H 1 4.040 0.010 . 1 . . . . . . . . 5408 1 307 . 1 1 64 64 ALA CA C 13 53.027 0.200 . 1 . . . . . . . . 5408 1 308 . 1 1 64 64 ALA C C 13 179.322 0.200 . 1 . . . . . . . . 5408 1 309 . 1 1 65 65 CYS N N 15 116.933 0.050 . 1 . . . . . . . . 5408 1 310 . 1 1 65 65 CYS H H 1 8.129 0.010 . 1 . . . . . . . . 5408 1 311 . 1 1 65 65 CYS HA H 1 4.050 0.010 . 1 . . . . . . . . 5408 1 312 . 1 1 65 65 CYS CA C 13 61.907 0.200 . 1 . . . . . . . . 5408 1 313 . 1 1 65 65 CYS C C 13 173.354 0.200 . 1 . . . . . . . . 5408 1 314 . 1 1 66 66 GLU N N 15 121.803 0.050 . 1 . . . . . . . . 5408 1 315 . 1 1 66 66 GLU H H 1 8.272 0.010 . 1 . . . . . . . . 5408 1 316 . 1 1 66 66 GLU HA H 1 3.802 0.010 . 1 . . . . . . . . 5408 1 317 . 1 1 66 66 GLU CA C 13 57.708 0.200 . 1 . . . . . . . . 5408 1 318 . 1 1 66 66 GLU C C 13 176.011 0.200 . 1 . . . . . . . . 5408 1 319 . 1 1 67 67 ARG N N 15 119.837 0.050 . 1 . . . . . . . . 5408 1 320 . 1 1 67 67 ARG H H 1 8.358 0.010 . 1 . . . . . . . . 5408 1 321 . 1 1 67 67 ARG HA H 1 4.006 0.010 . 1 . . . . . . . . 5408 1 322 . 1 1 67 67 ARG CA C 13 57.010 0.200 . 1 . . . . . . . . 5408 1 323 . 1 1 68 68 GLU N N 15 120.572 0.050 . 1 . . . . . . . . 5408 1 324 . 1 1 68 68 GLU H H 1 7.774 0.010 . 1 . . . . . . . . 5408 1 325 . 1 1 68 68 GLU HA H 1 4.305 0.010 . 1 . . . . . . . . 5408 1 326 . 1 1 68 68 GLU CA C 13 55.680 0.200 . 1 . . . . . . . . 5408 1 327 . 1 1 68 68 GLU C C 13 175.656 0.200 . 1 . . . . . . . . 5408 1 328 . 1 1 69 69 LEU N N 15 120.514 0.050 . 1 . . . . . . . . 5408 1 329 . 1 1 69 69 LEU H H 1 8.153 0.010 . 1 . . . . . . . . 5408 1 330 . 1 1 69 69 LEU HA H 1 3.785 0.010 . 1 . . . . . . . . 5408 1 331 . 1 1 69 69 LEU CA C 13 55.944 0.200 . 1 . . . . . . . . 5408 1 332 . 1 1 69 69 LEU C C 13 175.940 0.200 . 1 . . . . . . . . 5408 1 333 . 1 1 70 70 ALA N N 15 119.178 0.050 . 1 . . . . . . . . 5408 1 334 . 1 1 70 70 ALA H H 1 7.779 0.010 . 1 . . . . . . . . 5408 1 335 . 1 1 70 70 ALA HA H 1 4.009 0.010 . 1 . . . . . . . . 5408 1 336 . 1 1 70 70 ALA CA C 13 52.900 0.200 . 1 . . . . . . . . 5408 1 337 . 1 1 70 70 ALA C C 13 178.609 0.200 . 1 . . . . . . . . 5408 1 338 . 1 1 71 71 LEU N N 15 119.805 0.050 . 1 . . . . . . . . 5408 1 339 . 1 1 71 71 LEU H H 1 7.808 0.010 . 1 . . . . . . . . 5408 1 340 . 1 1 71 71 LEU HA H 1 4.029 0.010 . 1 . . . . . . . . 5408 1 341 . 1 1 71 71 LEU CA C 13 55.714 0.200 . 1 . . . . . . . . 5408 1 342 . 1 1 71 71 LEU C C 13 177.916 0.200 . 1 . . . . . . . . 5408 1 343 . 1 1 72 72 ARG N N 15 119.267 0.050 . 1 . . . . . . . . 5408 1 344 . 1 1 72 72 ARG H H 1 8.317 0.010 . 1 . . . . . . . . 5408 1 345 . 1 1 72 72 ARG HA H 1 3.988 0.010 . 1 . . . . . . . . 5408 1 346 . 1 1 72 72 ARG CA C 13 56.955 0.200 . 1 . . . . . . . . 5408 1 347 . 1 1 72 72 ARG C C 13 177.621 0.200 . 1 . . . . . . . . 5408 1 348 . 1 1 73 73 LEU N N 15 119.046 0.050 . 1 . . . . . . . . 5408 1 349 . 1 1 73 73 LEU H H 1 8.034 0.010 . 1 . . . . . . . . 5408 1 350 . 1 1 73 73 LEU HA H 1 4.097 0.010 . 1 . . . . . . . . 5408 1 351 . 1 1 73 73 LEU CA C 13 54.627 0.200 . 1 . . . . . . . . 5408 1 352 . 1 1 73 73 LEU C C 13 176.784 0.200 . 1 . . . . . . . . 5408 1 353 . 1 1 74 74 GLN N N 15 118.146 0.050 . 1 . . . . . . . . 5408 1 354 . 1 1 74 74 GLN H H 1 7.744 0.010 . 1 . . . . . . . . 5408 1 355 . 1 1 74 74 GLN HA H 1 4.093 0.010 . 1 . . . . . . . . 5408 1 356 . 1 1 74 74 GLN CA C 13 54.735 0.200 . 1 . . . . . . . . 5408 1 357 . 1 1 75 75 GLN N N 15 118.190 0.050 . 1 . . . . . . . . 5408 1 358 . 1 1 75 75 GLN H H 1 7.960 0.010 . 1 . . . . . . . . 5408 1 359 . 1 1 75 75 GLN HA H 1 4.224 0.010 . 1 . . . . . . . . 5408 1 360 . 1 1 75 75 GLN CA C 13 54.707 0.200 . 1 . . . . . . . . 5408 1 361 . 1 1 75 75 GLN C C 13 175.000 0.200 . 1 . . . . . . . . 5408 1 362 . 1 1 76 76 THR N N 15 113.215 0.050 . 1 . . . . . . . . 5408 1 363 . 1 1 76 76 THR H H 1 7.922 0.010 . 1 . . . . . . . . 5408 1 364 . 1 1 76 76 THR HA H 1 4.178 0.010 . 1 . . . . . . . . 5408 1 365 . 1 1 76 76 THR CA C 13 61.118 0.200 . 1 . . . . . . . . 5408 1 366 . 1 1 76 76 THR C C 13 172.930 0.200 . 1 . . . . . . . . 5408 1 367 . 1 1 77 77 GLN N N 15 121.225 0.050 . 1 . . . . . . . . 5408 1 368 . 1 1 77 77 GLN H H 1 8.122 0.010 . 1 . . . . . . . . 5408 1 369 . 1 1 77 77 GLN HA H 1 4.207 0.010 . 1 . . . . . . . . 5408 1 370 . 1 1 77 77 GLN CA C 13 54.346 0.200 . 1 . . . . . . . . 5408 1 371 . 1 1 77 77 GLN C C 13 174.187 0.200 . 1 . . . . . . . . 5408 1 372 . 1 1 78 78 SER N N 15 115.552 0.050 . 1 . . . . . . . . 5408 1 373 . 1 1 78 78 SER H H 1 8.110 0.010 . 1 . . . . . . . . 5408 1 374 . 1 1 78 78 SER HA H 1 4.326 0.010 . 1 . . . . . . . . 5408 1 375 . 1 1 78 78 SER CA C 13 56.531 0.200 . 1 . . . . . . . . 5408 1 376 . 1 1 78 78 SER C C 13 172.509 0.200 . 1 . . . . . . . . 5408 1 377 . 1 1 79 79 LEU N N 15 122.944 0.050 . 1 . . . . . . . . 5408 1 378 . 1 1 79 79 LEU H H 1 8.021 0.010 . 1 . . . . . . . . 5408 1 379 . 1 1 79 79 LEU HA H 1 4.192 0.010 . 1 . . . . . . . . 5408 1 380 . 1 1 79 79 LEU CA C 13 53.405 0.200 . 1 . . . . . . . . 5408 1 381 . 1 1 79 79 LEU C C 13 175.079 0.200 . 1 . . . . . . . . 5408 1 382 . 1 1 80 80 HIS N N 15 118.087 0.050 . 1 . . . . . . . . 5408 1 383 . 1 1 80 80 HIS H H 1 8.120 0.010 . 1 . . . . . . . . 5408 1 384 . 1 1 80 80 HIS HA H 1 4.712 0.010 . 1 . . . . . . . . 5408 1 385 . 1 1 80 80 HIS CA C 13 53.461 0.200 . 1 . . . . . . . . 5408 1 386 . 1 1 80 80 HIS C C 13 172.652 0.200 . 1 . . . . . . . . 5408 1 387 . 1 1 81 81 SER N N 15 115.964 0.050 . 1 . . . . . . . . 5408 1 388 . 1 1 81 81 SER H H 1 8.047 0.010 . 1 . . . . . . . . 5408 1 389 . 1 1 81 81 SER HA H 1 4.342 0.010 . 1 . . . . . . . . 5408 1 390 . 1 1 81 81 SER CA C 13 56.162 0.200 . 1 . . . . . . . . 5408 1 391 . 1 1 81 81 SER C C 13 171.991 0.200 . 1 . . . . . . . . 5408 1 392 . 1 1 82 82 LEU N N 15 124.071 0.050 . 1 . . . . . . . . 5408 1 393 . 1 1 82 82 LEU H H 1 8.203 0.010 . 1 . . . . . . . . 5408 1 394 . 1 1 82 82 LEU HA H 1 4.291 0.010 . 1 . . . . . . . . 5408 1 395 . 1 1 82 82 LEU CA C 13 53.091 0.200 . 1 . . . . . . . . 5408 1 396 . 1 1 82 82 LEU C C 13 174.059 0.200 . 1 . . . . . . . . 5408 1 397 . 1 1 83 83 ARG N N 15 125.920 0.050 . 1 . . . . . . . . 5408 1 398 . 1 1 83 83 ARG H H 1 7.759 0.010 . 1 . . . . . . . . 5408 1 399 . 1 1 83 83 ARG HA H 1 4.083 0.010 . 1 . . . . . . . . 5408 1 400 . 1 1 83 83 ARG CA C 13 54.966 0.200 . 1 . . . . . . . . 5408 1 stop_ save_