data_19773 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19773 _Entry.Title ; Backbone chemical shifts for the E81 deletion mutant from RAP80 tandem UIMs ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-06 _Entry.Accession_date 2014-02-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Anamika Anamika . . . 19773 2 Craig Markin . J. . 19773 3 Manoj Rout . K. . 19773 4 Leo Spyracopoulos . . . 19773 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19773 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN . 19773 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19773 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 113 19773 '15N chemical shifts' 58 19773 '1H chemical shifts' 114 19773 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-04-23 2014-03-14 update BMRB 'update entry citation' 19773 1 . . 2014-02-06 2014-03-14 original author 'original release' 19773 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19774 'tandem UIMs of wild-type RAP80' 19773 PDB 2MKF 'BMRB Entry Tracking System' 19773 PDB 3A1Q 'Structure of RAP80 tandem UIMs bound to diubiquitin.' 19773 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19773 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24627472 _Citation.Full_citation . _Citation.Title 'Molecular Basis for Impaired DNA Damage Response Function Associated with the RAP80 E81 Defect.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year 2014 _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 Anamika Anamika . . . 19773 1 2 Craig Markin . J. . 19773 1 3 Manoj Rout . K. . 19773 1 4 Leo Spyracopoulos . . . 19773 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19773 _Assembly.ID 1 _Assembly.Name 'E81 deletion mutant from RAP80 tandem UIMs' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 19773 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19773 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSRKIAQMTEEQFALAL KMSEQEAREVNSQEEEEEEL LRKAIAESLNSCRPSDASAT RS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6889.636 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19774 . entity . . . . . 101.61 63 98.41 98.41 2.50e-27 . . . . 19773 1 2 no PDB 2MKF . "Solution Structure Of The E81 Deletion Mutant Of The Tandem Uims Of Rap80" . . . . . 100.00 62 100.00 100.00 2.01e-33 . . . . 19773 1 3 no PDB 2MKG . "Solution Structure Of The Tandem Uims Of Rap80" . . . . . 101.61 63 98.41 98.41 2.50e-27 . . . . 19773 1 4 no PDB 2RR9 . "The Solution Structure Of The K63-Ub2:tuims Complex" . . . . . 69.35 46 100.00 100.00 3.34e-14 . . . . 19773 1 5 no GB AAG59851 . "XHRIP110 [Homo sapiens]" . . . . . 80.65 641 100.00 100.00 6.90e-21 . . . . 19773 1 6 no GB ERE80156 . "BRCA1-A complex subunit RAP80, partial [Cricetulus griseus]" . . . . . 61.29 617 97.37 100.00 1.93e-08 . . . . 19773 1 7 no REF XP_006220429 . "PREDICTED: LOW QUALITY PROTEIN: ubiquitin interaction motif containing 1 [Vicugna pacos]" . . . . . 80.65 644 98.00 100.00 4.07e-20 . . . . 19773 1 8 no REF XP_007124893 . "PREDICTED: BRCA1-A complex subunit RAP80-like, partial [Physeter catodon]" . . . . . 80.65 369 98.00 100.00 3.02e-21 . . . . 19773 1 9 no REF XP_008013593 . "PREDICTED: BRCA1-A complex subunit RAP80 isoform X2 [Chlorocebus sabaeus]" . . . . . 80.65 640 100.00 100.00 6.88e-21 . . . . 19773 1 10 no REF XP_008988510 . "PREDICTED: BRCA1-A complex subunit RAP80 isoform X2 [Callithrix jacchus]" . . . . . 80.65 641 100.00 100.00 6.38e-21 . . . . 19773 1 11 no REF XP_012516199 . "PREDICTED: BRCA1-A complex subunit RAP80 isoform X1 [Propithecus coquereli]" . . . . . 80.65 636 98.00 100.00 3.06e-20 . . . . 19773 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 -4 GLY . 19773 1 2 -3 PRO . 19773 1 3 -2 LEU . 19773 1 4 -1 GLY . 19773 1 5 0 SER . 19773 1 6 74 ARG . 19773 1 7 75 LYS . 19773 1 8 76 ILE . 19773 1 9 77 ALA . 19773 1 10 78 GLN . 19773 1 11 79 MET . 19773 1 12 80 THR . 19773 1 13 82 GLU . 19773 1 14 83 GLU . 19773 1 15 84 GLN . 19773 1 16 85 PHE . 19773 1 17 86 ALA . 19773 1 18 87 LEU . 19773 1 19 88 ALA . 19773 1 20 89 LEU . 19773 1 21 90 LYS . 19773 1 22 91 MET . 19773 1 23 92 SER . 19773 1 24 93 GLU . 19773 1 25 94 GLN . 19773 1 26 95 GLU . 19773 1 27 96 ALA . 19773 1 28 97 ARG . 19773 1 29 98 GLU . 19773 1 30 99 VAL . 19773 1 31 100 ASN . 19773 1 32 101 SER . 19773 1 33 102 GLN . 19773 1 34 103 GLU . 19773 1 35 104 GLU . 19773 1 36 105 GLU . 19773 1 37 106 GLU . 19773 1 38 107 GLU . 19773 1 39 108 GLU . 19773 1 40 109 LEU . 19773 1 41 110 LEU . 19773 1 42 111 ARG . 19773 1 43 112 LYS . 19773 1 44 113 ALA . 19773 1 45 114 ILE . 19773 1 46 115 ALA . 19773 1 47 116 GLU . 19773 1 48 117 SER . 19773 1 49 118 LEU . 19773 1 50 119 ASN . 19773 1 51 120 SER . 19773 1 52 121 CYS . 19773 1 53 122 ARG . 19773 1 54 123 PRO . 19773 1 55 124 SER . 19773 1 56 125 ASP . 19773 1 57 126 ALA . 19773 1 58 127 SER . 19773 1 59 128 ALA . 19773 1 60 129 THR . 19773 1 61 130 ARG . 19773 1 62 131 SER . 19773 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 19773 1 . PRO 2 2 19773 1 . LEU 3 3 19773 1 . GLY 4 4 19773 1 . SER 5 5 19773 1 . ARG 6 6 19773 1 . LYS 7 7 19773 1 . ILE 8 8 19773 1 . ALA 9 9 19773 1 . GLN 10 10 19773 1 . MET 11 11 19773 1 . THR 12 12 19773 1 . GLU 13 13 19773 1 . GLU 14 14 19773 1 . GLN 15 15 19773 1 . PHE 16 16 19773 1 . ALA 17 17 19773 1 . LEU 18 18 19773 1 . ALA 19 19 19773 1 . LEU 20 20 19773 1 . LYS 21 21 19773 1 . MET 22 22 19773 1 . SER 23 23 19773 1 . GLU 24 24 19773 1 . GLN 25 25 19773 1 . GLU 26 26 19773 1 . ALA 27 27 19773 1 . ARG 28 28 19773 1 . GLU 29 29 19773 1 . VAL 30 30 19773 1 . ASN 31 31 19773 1 . SER 32 32 19773 1 . GLN 33 33 19773 1 . GLU 34 34 19773 1 . GLU 35 35 19773 1 . GLU 36 36 19773 1 . GLU 37 37 19773 1 . GLU 38 38 19773 1 . GLU 39 39 19773 1 . LEU 40 40 19773 1 . LEU 41 41 19773 1 . ARG 42 42 19773 1 . LYS 43 43 19773 1 . ALA 44 44 19773 1 . ILE 45 45 19773 1 . ALA 46 46 19773 1 . GLU 47 47 19773 1 . SER 48 48 19773 1 . LEU 49 49 19773 1 . ASN 50 50 19773 1 . SER 51 51 19773 1 . CYS 52 52 19773 1 . ARG 53 53 19773 1 . PRO 54 54 19773 1 . SER 55 55 19773 1 . ASP 56 56 19773 1 . ALA 57 57 19773 1 . SER 58 58 19773 1 . ALA 59 59 19773 1 . THR 60 60 19773 1 . ARG 61 61 19773 1 . SER 62 62 19773 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 19773 _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 $entity . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19773 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 19773 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX-6P1 . . . 'Cloning artifact: residues GPLGS added to N-terminus' . . 19773 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19773 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM TRIS, 150 mM NaCl, 2 mM DTT, pH 7.3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 deltaE81-RAP80-tUIM '[U-100% 15N]' . . 1 $entity . . . .5 1 mM . . . . 19773 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 19773 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 19773 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 19773 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19773 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19773 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19773 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM TRIS, 150 mM NaCl, 2 mM DTT, pH 7.3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 deltaE81-RAP80-tUIM '[U-100% 13C; U-100% 15N]' . . 1 $entity . . . .5 1 mM . . . . 19773 2 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 19773 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 19773 2 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 19773 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19773 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19773 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19773 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 19773 1 pH 7.3 . pH 19773 1 pressure 1 . atm 19773 1 temperature 278 . K 19773 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19773 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 19773 2 pH 7.3 . pH 19773 2 pressure 1 . atm 19773 2 temperature 278 . K 19773 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19773 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19773 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19773 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19773 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19773 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19773 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19773 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19773 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19773 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19773 _Software.ID 4 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19773 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19773 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19773 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19773 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 19773 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 19773 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19773 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19773 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19773 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19773 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19773 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19773 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . . . . . 19773 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 19773 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . . . . . 19773 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19773 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19773 1 2 '3D CBCA(CO)NH' . . . 19773 1 3 '3D HNCACB' . . . 19773 1 4 '3D HNCO' . . . 19773 1 5 '3D HBHA(CO)NH' . . . 19773 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 3 3 LEU H H 1 8.698 0.020 . 1 . . . A -2 LEU H . 19773 1 2 . 1 1 3 3 LEU HA H 1 4.278 0.020 . 1 . . . A -2 LEU HA . 19773 1 3 . 1 1 3 3 LEU CA C 13 55.285 0.3 . 1 . . . A -2 LEU CA . 19773 1 4 . 1 1 3 3 LEU CB C 13 41.838 0.3 . 1 . . . A -2 LEU CB . 19773 1 5 . 1 1 3 3 LEU N N 15 122.671 0.3 . 1 . . . A -2 LEU N . 19773 1 6 . 1 1 4 4 GLY H H 1 8.535 0.020 . 1 . . . A -1 GLY H . 19773 1 7 . 1 1 4 4 GLY HA2 H 1 3.899 0.020 . 1 . . . A -1 GLY HA2 . 19773 1 8 . 1 1 4 4 GLY HA3 H 1 3.899 0.020 . 1 . . . A -1 GLY HA3 . 19773 1 9 . 1 1 4 4 GLY CA C 13 45.098 0.3 . 1 . . . A -1 GLY CA . 19773 1 10 . 1 1 4 4 GLY N N 15 109.817 0.3 . 1 . . . A -1 GLY N . 19773 1 11 . 1 1 5 5 SER H H 1 8.320 0.020 . 1 . . . A 0 SER H . 19773 1 12 . 1 1 5 5 SER HA H 1 4.361 0.020 . 1 . . . A 0 SER HA . 19773 1 13 . 1 1 5 5 SER CA C 13 58.330 0.3 . 1 . . . A 0 SER CA . 19773 1 14 . 1 1 5 5 SER CB C 13 63.425 0.3 . 1 . . . A 0 SER CB . 19773 1 15 . 1 1 5 5 SER N N 15 115.797 0.3 . 1 . . . A 0 SER N . 19773 1 16 . 1 1 6 6 ARG H H 1 8.299 0.020 . 1 . . . A 74 ARG H . 19773 1 17 . 1 1 6 6 ARG CA C 13 58.395 0.3 . 1 . . . A 74 ARG CA . 19773 1 18 . 1 1 6 6 ARG CB C 13 27.468 0.3 . 1 . . . A 74 ARG CB . 19773 1 19 . 1 1 6 6 ARG N N 15 120.410 0.3 . 1 . . . A 74 ARG N . 19773 1 20 . 1 1 7 7 LYS H H 1 8.411 0.020 . 1 . . . A 75 LYS H . 19773 1 21 . 1 1 7 7 LYS HA H 1 4.216 0.020 . 1 . . . A 75 LYS HA . 19773 1 22 . 1 1 7 7 LYS CA C 13 56.371 0.3 . 1 . . . A 75 LYS CA . 19773 1 23 . 1 1 7 7 LYS CB C 13 32.488 0.3 . 1 . . . A 75 LYS CB . 19773 1 24 . 1 1 7 7 LYS N N 15 122.983 0.3 . 1 . . . A 75 LYS N . 19773 1 25 . 1 1 8 8 ILE H H 1 8.242 0.020 . 1 . . . A 76 ILE H . 19773 1 26 . 1 1 8 8 ILE HA H 1 4.059 0.020 . 1 . . . A 76 ILE HA . 19773 1 27 . 1 1 8 8 ILE CA C 13 61.181 0.3 . 1 . . . A 76 ILE CA . 19773 1 28 . 1 1 8 8 ILE CB C 13 38.371 0.3 . 1 . . . A 76 ILE CB . 19773 1 29 . 1 1 8 8 ILE N N 15 122.749 0.3 . 1 . . . A 76 ILE N . 19773 1 30 . 1 1 9 9 ALA H H 1 8.463 0.020 . 1 . . . A 77 ALA H . 19773 1 31 . 1 1 9 9 ALA HA H 1 4.183 0.020 . 1 . . . A 77 ALA HA . 19773 1 32 . 1 1 9 9 ALA CA C 13 52.609 0.3 . 1 . . . A 77 ALA CA . 19773 1 33 . 1 1 9 9 ALA CB C 13 18.812 0.3 . 1 . . . A 77 ALA CB . 19773 1 34 . 1 1 9 9 ALA N N 15 127.358 0.3 . 1 . . . A 77 ALA N . 19773 1 35 . 1 1 10 10 GLN H H 1 8.359 0.020 . 1 . . . A 78 GLN H . 19773 1 36 . 1 1 10 10 GLN HA H 1 4.214 0.020 . 1 . . . A 78 GLN HA . 19773 1 37 . 1 1 10 10 GLN CA C 13 55.596 0.3 . 1 . . . A 78 GLN CA . 19773 1 38 . 1 1 10 10 GLN CB C 13 29.016 0.3 . 1 . . . A 78 GLN CB . 19773 1 39 . 1 1 10 10 GLN N N 15 119.077 0.3 . 1 . . . A 78 GLN N . 19773 1 40 . 1 1 11 11 MET H H 1 8.360 0.020 . 1 . . . A 79 MET H . 19773 1 41 . 1 1 11 11 MET HA H 1 4.450 0.020 . 1 . . . A 79 MET HA . 19773 1 42 . 1 1 11 11 MET CA C 13 55.906 0.3 . 1 . . . A 79 MET CA . 19773 1 43 . 1 1 11 11 MET CB C 13 34.019 0.3 . 1 . . . A 79 MET CB . 19773 1 44 . 1 1 11 11 MET N N 15 121.781 0.3 . 1 . . . A 79 MET N . 19773 1 45 . 1 1 12 12 THR H H 1 8.444 0.020 . 1 . . . A 80 THR H . 19773 1 46 . 1 1 12 12 THR HA H 1 4.330 0.020 . 1 . . . A 80 THR HA . 19773 1 47 . 1 1 12 12 THR CA C 13 61.229 0.3 . 1 . . . A 80 THR CA . 19773 1 48 . 1 1 12 12 THR CB C 13 70.232 0.3 . 1 . . . A 80 THR CB . 19773 1 49 . 1 1 12 12 THR N N 15 114.156 0.3 . 1 . . . A 80 THR N . 19773 1 50 . 1 1 13 13 GLU H H 1 8.972 0.020 . 1 . . . A 82 GLU H . 19773 1 51 . 1 1 13 13 GLU HA H 1 4.100 0.020 . 1 . . . A 82 GLU HA . 19773 1 52 . 1 1 13 13 GLU CA C 13 59.179 0.3 . 1 . . . A 82 GLU CA . 19773 1 53 . 1 1 13 13 GLU CB C 13 29.180 0.3 . 1 . . . A 82 GLU CB . 19773 1 54 . 1 1 13 13 GLU N N 15 121.811 0.3 . 1 . . . A 82 GLU N . 19773 1 55 . 1 1 14 14 GLU H H 1 8.776 0.020 . 1 . . . A 83 GLU H . 19773 1 56 . 1 1 14 14 GLU HA H 1 4.056 0.020 . 1 . . . A 83 GLU HA . 19773 1 57 . 1 1 14 14 GLU CA C 13 58.801 0.3 . 1 . . . A 83 GLU CA . 19773 1 58 . 1 1 14 14 GLU CB C 13 29.315 0.3 . 1 . . . A 83 GLU CB . 19773 1 59 . 1 1 14 14 GLU N N 15 120.249 0.3 . 1 . . . A 83 GLU N . 19773 1 60 . 1 1 15 15 GLN H H 1 8.037 0.020 . 1 . . . A 84 GLN H . 19773 1 61 . 1 1 15 15 GLN HA H 1 3.985 0.020 . 1 . . . A 84 GLN HA . 19773 1 62 . 1 1 15 15 GLN CA C 13 57.908 0.3 . 1 . . . A 84 GLN CA . 19773 1 63 . 1 1 15 15 GLN CB C 13 28.390 0.3 . 1 . . . A 84 GLN CB . 19773 1 64 . 1 1 15 15 GLN N N 15 119.958 0.3 . 1 . . . A 84 GLN N . 19773 1 65 . 1 1 16 16 PHE H H 1 8.652 0.020 . 1 . . . A 85 PHE H . 19773 1 66 . 1 1 16 16 PHE HA H 1 4.305 0.020 . 1 . . . A 85 PHE HA . 19773 1 67 . 1 1 16 16 PHE CA C 13 60.256 0.3 . 1 . . . A 85 PHE CA . 19773 1 68 . 1 1 16 16 PHE CB C 13 38.716 0.3 . 1 . . . A 85 PHE CB . 19773 1 69 . 1 1 16 16 PHE N N 15 121.733 0.3 . 1 . . . A 85 PHE N . 19773 1 70 . 1 1 17 17 ALA H H 1 8.209 0.020 . 1 . . . A 86 ALA H . 19773 1 71 . 1 1 17 17 ALA HA H 1 4.052 0.020 . 1 . . . A 86 ALA HA . 19773 1 72 . 1 1 17 17 ALA CA C 13 54.315 0.3 . 1 . . . A 86 ALA CA . 19773 1 73 . 1 1 17 17 ALA CB C 13 18.074 0.3 . 1 . . . A 86 ALA CB . 19773 1 74 . 1 1 17 17 ALA N N 15 121.811 0.3 . 1 . . . A 86 ALA N . 19773 1 75 . 1 1 18 18 LEU H H 1 7.877 0.020 . 1 . . . A 87 LEU H . 19773 1 76 . 1 1 18 18 LEU HA H 1 4.137 0.020 . 1 . . . A 87 LEU HA . 19773 1 77 . 1 1 18 18 LEU CA C 13 56.826 0.3 . 1 . . . A 87 LEU CA . 19773 1 78 . 1 1 18 18 LEU CB C 13 41.605 0.3 . 1 . . . A 87 LEU CB . 19773 1 79 . 1 1 18 18 LEU N N 15 119.780 0.3 . 1 . . . A 87 LEU N . 19773 1 80 . 1 1 19 19 ALA H H 1 8.020 0.020 . 1 . . . A 88 ALA H . 19773 1 81 . 1 1 19 19 ALA HA H 1 4.052 0.020 . 1 . . . A 88 ALA HA . 19773 1 82 . 1 1 19 19 ALA CA C 13 54.021 0.3 . 1 . . . A 88 ALA CA . 19773 1 83 . 1 1 19 19 ALA CB C 13 17.768 0.3 . 1 . . . A 88 ALA CB . 19773 1 84 . 1 1 19 19 ALA N N 15 122.593 0.3 . 1 . . . A 88 ALA N . 19773 1 85 . 1 1 20 20 LEU H H 1 8.021 0.020 . 1 . . . A 89 LEU H . 19773 1 86 . 1 1 20 20 LEU HA H 1 4.052 0.020 . 1 . . . A 89 LEU HA . 19773 1 87 . 1 1 20 20 LEU CA C 13 56.502 0.3 . 1 . . . A 89 LEU CA . 19773 1 88 . 1 1 20 20 LEU CB C 13 41.538 0.3 . 1 . . . A 89 LEU CB . 19773 1 89 . 1 1 20 20 LEU N N 15 120.028 0.3 . 1 . . . A 89 LEU N . 19773 1 90 . 1 1 21 21 LYS H H 1 7.896 0.020 . 1 . . . A 90 LYS H . 19773 1 91 . 1 1 21 21 LYS HA H 1 4.148 0.020 . 1 . . . A 90 LYS HA . 19773 1 92 . 1 1 21 21 LYS CA C 13 57.557 0.3 . 1 . . . A 90 LYS CA . 19773 1 93 . 1 1 21 21 LYS CB C 13 32.215 0.3 . 1 . . . A 90 LYS CB . 19773 1 94 . 1 1 21 21 LYS N N 15 120.483 0.3 . 1 . . . A 90 LYS N . 19773 1 95 . 1 1 22 22 MET H H 1 8.320 0.020 . 1 . . . A 91 MET H . 19773 1 96 . 1 1 22 22 MET HA H 1 4.291 0.020 . 1 . . . A 91 MET HA . 19773 1 97 . 1 1 22 22 MET CA C 13 56.541 0.3 . 1 . . . A 91 MET CA . 19773 1 98 . 1 1 22 22 MET N N 15 119.156 0.3 . 1 . . . A 91 MET N . 19773 1 99 . 1 1 23 23 SER H H 1 8.297 0.020 . 1 . . . A 92 SER H . 19773 1 100 . 1 1 23 23 SER HA H 1 4.291 0.020 . 1 . . . A 92 SER HA . 19773 1 101 . 1 1 23 23 SER CA C 13 59.584 0.3 . 1 . . . A 92 SER CA . 19773 1 102 . 1 1 23 23 SER CB C 13 63.074 0.3 . 1 . . . A 92 SER CB . 19773 1 103 . 1 1 23 23 SER N N 15 116.382 0.3 . 1 . . . A 92 SER N . 19773 1 104 . 1 1 24 24 GLU H H 1 8.313 0.020 . 1 . . . A 93 GLU H . 19773 1 105 . 1 1 24 24 GLU HA H 1 4.135 0.020 . 1 . . . A 93 GLU HA . 19773 1 106 . 1 1 24 24 GLU CA C 13 57.508 0.3 . 1 . . . A 93 GLU CA . 19773 1 107 . 1 1 24 24 GLU CB C 13 29.613 0.3 . 1 . . . A 93 GLU CB . 19773 1 108 . 1 1 24 24 GLU N N 15 122.202 0.3 . 1 . . . A 93 GLU N . 19773 1 109 . 1 1 25 25 GLN H H 1 8.177 0.020 . 1 . . . A 94 GLN H . 19773 1 110 . 1 1 25 25 GLN HA H 1 4.135 0.020 . 1 . . . A 94 GLN HA . 19773 1 111 . 1 1 25 25 GLN CA C 13 56.877 0.3 . 1 . . . A 94 GLN CA . 19773 1 112 . 1 1 25 25 GLN CB C 13 28.826 0.3 . 1 . . . A 94 GLN CB . 19773 1 113 . 1 1 25 25 GLN N N 15 119.546 0.3 . 1 . . . A 94 GLN N . 19773 1 114 . 1 1 26 26 GLU H H 1 8.281 0.020 . 1 . . . A 95 GLU H . 19773 1 115 . 1 1 26 26 GLU HA H 1 4.066 0.020 . 1 . . . A 95 GLU HA . 19773 1 116 . 1 1 26 26 GLU CA C 13 57.161 0.3 . 1 . . . A 95 GLU CA . 19773 1 117 . 1 1 26 26 GLU CB C 13 29.906 0.3 . 1 . . . A 95 GLU CB . 19773 1 118 . 1 1 26 26 GLU N N 15 121.030 0.3 . 1 . . . A 95 GLU N . 19773 1 119 . 1 1 27 27 ALA H H 1 8.242 0.020 . 1 . . . A 96 ALA H . 19773 1 120 . 1 1 27 27 ALA HA H 1 4.183 0.020 . 1 . . . A 96 ALA HA . 19773 1 121 . 1 1 27 27 ALA CA C 13 52.759 0.3 . 1 . . . A 96 ALA CA . 19773 1 122 . 1 1 27 27 ALA CB C 13 18.405 0.3 . 1 . . . A 96 ALA CB . 19773 1 123 . 1 1 27 27 ALA N N 15 123.530 0.3 . 1 . . . A 96 ALA N . 19773 1 124 . 1 1 28 28 ARG H H 1 8.131 0.020 . 1 . . . A 97 ARG H . 19773 1 125 . 1 1 28 28 ARG HA H 1 4.209 0.020 . 1 . . . A 97 ARG HA . 19773 1 126 . 1 1 28 28 ARG CA C 13 56.469 0.3 . 1 . . . A 97 ARG CA . 19773 1 127 . 1 1 28 28 ARG CB C 13 30.641 0.3 . 1 . . . A 97 ARG CB . 19773 1 128 . 1 1 28 28 ARG N N 15 119.624 0.3 . 1 . . . A 97 ARG N . 19773 1 129 . 1 1 29 29 GLU H H 1 8.374 0.020 . 1 . . . A 98 GLU H . 19773 1 130 . 1 1 29 29 GLU HA H 1 4.177 0.020 . 1 . . . A 98 GLU HA . 19773 1 131 . 1 1 29 29 GLU CA C 13 56.531 0.3 . 1 . . . A 98 GLU CA . 19773 1 132 . 1 1 29 29 GLU CB C 13 29.665 0.3 . 1 . . . A 98 GLU CB . 19773 1 133 . 1 1 29 29 GLU N N 15 121.837 0.3 . 1 . . . A 98 GLU N . 19773 1 134 . 1 1 30 30 VAL H H 1 8.261 0.020 . 1 . . . A 99 VAL H . 19773 1 135 . 1 1 30 30 VAL HA H 1 3.974 0.020 . 1 . . . A 99 VAL HA . 19773 1 136 . 1 1 30 30 VAL CA C 13 62.503 0.3 . 1 . . . A 99 VAL CA . 19773 1 137 . 1 1 30 30 VAL CB C 13 32.457 0.3 . 1 . . . A 99 VAL CB . 19773 1 138 . 1 1 30 30 VAL N N 15 121.265 0.3 . 1 . . . A 99 VAL N . 19773 1 139 . 1 1 31 31 ASN H H 1 8.639 0.020 . 1 . . . A 100 ASN H . 19773 1 140 . 1 1 31 31 ASN HA H 1 4.718 0.020 . 1 . . . A 100 ASN HA . 19773 1 141 . 1 1 31 31 ASN CA C 13 53.117 0.3 . 1 . . . A 100 ASN CA . 19773 1 142 . 1 1 31 31 ASN CB C 13 38.768 0.3 . 1 . . . A 100 ASN CB . 19773 1 143 . 1 1 31 31 ASN N N 15 122.280 0.3 . 1 . . . A 100 ASN N . 19773 1 144 . 1 1 32 32 SER H H 1 8.542 0.020 . 1 . . . A 101 SER H . 19773 1 145 . 1 1 32 32 SER HA H 1 4.349 0.020 . 1 . . . A 101 SER HA . 19773 1 146 . 1 1 32 32 SER CA C 13 58.970 0.3 . 1 . . . A 101 SER CA . 19773 1 147 . 1 1 32 32 SER CB C 13 63.397 0.3 . 1 . . . A 101 SER CB . 19773 1 148 . 1 1 32 32 SER N N 15 117.046 0.3 . 1 . . . A 101 SER N . 19773 1 149 . 1 1 33 33 GLN H H 1 8.594 0.020 . 1 . . . A 102 GLN H . 19773 1 150 . 1 1 33 33 GLN HA H 1 4.203 0.020 . 1 . . . A 102 GLN HA . 19773 1 151 . 1 1 33 33 GLN CA C 13 57.170 0.3 . 1 . . . A 102 GLN CA . 19773 1 152 . 1 1 33 33 GLN CB C 13 28.389 0.3 . 1 . . . A 102 GLN CB . 19773 1 153 . 1 1 33 33 GLN N N 15 122.514 0.3 . 1 . . . A 102 GLN N . 19773 1 154 . 1 1 34 34 GLU H H 1 8.496 0.020 . 1 . . . A 103 GLU H . 19773 1 155 . 1 1 34 34 GLU HA H 1 4.093 0.020 . 1 . . . A 103 GLU HA . 19773 1 156 . 1 1 34 34 GLU CA C 13 57.993 0.3 . 1 . . . A 103 GLU CA . 19773 1 157 . 1 1 34 34 GLU CB C 13 29.489 0.3 . 1 . . . A 103 GLU CB . 19773 1 158 . 1 1 34 34 GLU N N 15 120.874 0.3 . 1 . . . A 103 GLU N . 19773 1 159 . 1 1 35 35 GLU H H 1 8.379 0.020 . 1 . . . A 104 GLU H . 19773 1 160 . 1 1 35 35 GLU HA H 1 4.122 0.020 . 1 . . . A 104 GLU HA . 19773 1 161 . 1 1 35 35 GLU CA C 13 57.847 0.3 . 1 . . . A 104 GLU CA . 19773 1 162 . 1 1 35 35 GLU CB C 13 29.643 0.3 . 1 . . . A 104 GLU CB . 19773 1 163 . 1 1 35 35 GLU N N 15 120.874 0.3 . 1 . . . A 104 GLU N . 19773 1 164 . 1 1 36 36 GLU H H 1 8.437 0.020 . 1 . . . A 105 GLU H . 19773 1 165 . 1 1 36 36 GLU HA H 1 4.121 0.020 . 1 . . . A 105 GLU HA . 19773 1 166 . 1 1 36 36 GLU CA C 13 58.082 0.3 . 1 . . . A 105 GLU CA . 19773 1 167 . 1 1 36 36 GLU N N 15 121.421 0.3 . 1 . . . A 105 GLU N . 19773 1 168 . 1 1 37 37 GLU H H 1 8.463 0.020 . 1 . . . A 106 GLU H . 19773 1 169 . 1 1 37 37 GLU HA H 1 4.004 0.020 . 1 . . . A 106 GLU HA . 19773 1 170 . 1 1 37 37 GLU CA C 13 58.675 0.3 . 1 . . . A 106 GLU CA . 19773 1 171 . 1 1 37 37 GLU CB C 13 29.321 0.3 . 1 . . . A 106 GLU CB . 19773 1 172 . 1 1 37 37 GLU N N 15 120.640 0.3 . 1 . . . A 106 GLU N . 19773 1 173 . 1 1 38 38 GLU H H 1 8.385 0.020 . 1 . . . A 107 GLU H . 19773 1 174 . 1 1 38 38 GLU HA H 1 4.045 0.020 . 1 . . . A 107 GLU HA . 19773 1 175 . 1 1 38 38 GLU CA C 13 59.002 0.3 . 1 . . . A 107 GLU CA . 19773 1 176 . 1 1 38 38 GLU CB C 13 29.036 0.3 . 1 . . . A 107 GLU CB . 19773 1 177 . 1 1 38 38 GLU N N 15 120.249 0.3 . 1 . . . A 107 GLU N . 19773 1 178 . 1 1 39 39 GLU H H 1 8.125 0.020 . 1 . . . A 108 GLU H . 19773 1 179 . 1 1 39 39 GLU HA H 1 4.128 0.020 . 1 . . . A 108 GLU HA . 19773 1 180 . 1 1 39 39 GLU CA C 13 58.402 0.3 . 1 . . . A 108 GLU CA . 19773 1 181 . 1 1 39 39 GLU CB C 13 28.820 0.3 . 1 . . . A 108 GLU CB . 19773 1 182 . 1 1 39 39 GLU N N 15 120.902 0.3 . 1 . . . A 108 GLU N . 19773 1 183 . 1 1 40 40 LEU H H 1 8.085 0.020 . 1 . . . A 109 LEU H . 19773 1 184 . 1 1 40 40 LEU HA H 1 3.994 0.020 . 1 . . . A 109 LEU HA . 19773 1 185 . 1 1 40 40 LEU CA C 13 57.460 0.3 . 1 . . . A 109 LEU CA . 19773 1 186 . 1 1 40 40 LEU CB C 13 41.485 0.3 . 1 . . . A 109 LEU CB . 19773 1 187 . 1 1 40 40 LEU N N 15 120.327 0.3 . 1 . . . A 109 LEU N . 19773 1 188 . 1 1 41 41 LEU H H 1 7.948 0.020 . 1 . . . A 110 LEU H . 19773 1 189 . 1 1 41 41 LEU HA H 1 4.155 0.020 . 1 . . . A 110 LEU HA . 19773 1 190 . 1 1 41 41 LEU CA C 13 57.197 0.3 . 1 . . . A 110 LEU CA . 19773 1 191 . 1 1 41 41 LEU CB C 13 41.472 0.3 . 1 . . . A 110 LEU CB . 19773 1 192 . 1 1 41 41 LEU N N 15 121.108 0.3 . 1 . . . A 110 LEU N . 19773 1 193 . 1 1 42 42 ARG H H 1 8.111 0.020 . 1 . . . A 111 ARG H . 19773 1 194 . 1 1 42 42 ARG HA H 1 3.902 0.020 . 1 . . . A 111 ARG HA . 19773 1 195 . 1 1 42 42 ARG CA C 13 59.013 0.3 . 1 . . . A 111 ARG CA . 19773 1 196 . 1 1 42 42 ARG CB C 13 29.965 0.3 . 1 . . . A 111 ARG CB . 19773 1 197 . 1 1 42 42 ARG N N 15 119.390 0.3 . 1 . . . A 111 ARG N . 19773 1 198 . 1 1 43 43 LYS H H 1 8.273 0.020 . 1 . . . A 112 LYS H . 19773 1 199 . 1 1 43 43 LYS HA H 1 4.059 0.020 . 1 . . . A 112 LYS HA . 19773 1 200 . 1 1 43 43 LYS CA C 13 58.715 0.3 . 1 . . . A 112 LYS CA . 19773 1 201 . 1 1 43 43 LYS CB C 13 32.443 0.3 . 1 . . . A 112 LYS CB . 19773 1 202 . 1 1 43 43 LYS N N 15 120.418 0.3 . 1 . . . A 112 LYS N . 19773 1 203 . 1 1 44 44 ALA H H 1 7.978 0.020 . 1 . . . A 113 ALA H . 19773 1 204 . 1 1 44 44 ALA HA H 1 4.169 0.020 . 1 . . . A 113 ALA HA . 19773 1 205 . 1 1 44 44 ALA CA C 13 54.293 0.3 . 1 . . . A 113 ALA CA . 19773 1 206 . 1 1 44 44 ALA CB C 13 18.053 0.3 . 1 . . . A 113 ALA CB . 19773 1 207 . 1 1 44 44 ALA N N 15 122.758 0.3 . 1 . . . A 113 ALA N . 19773 1 208 . 1 1 45 45 ILE H H 1 8.229 0.020 . 1 . . . A 114 ILE H . 19773 1 209 . 1 1 45 45 ILE HA H 1 3.766 0.020 . 1 . . . A 114 ILE HA . 19773 1 210 . 1 1 45 45 ILE CA C 13 63.420 0.3 . 1 . . . A 114 ILE CA . 19773 1 211 . 1 1 45 45 ILE CB C 13 38.078 0.3 . 1 . . . A 114 ILE CB . 19773 1 212 . 1 1 45 45 ILE N N 15 120.171 0.3 . 1 . . . A 114 ILE N . 19773 1 213 . 1 1 46 46 ALA H H 1 8.072 0.020 . 1 . . . A 115 ALA H . 19773 1 214 . 1 1 46 46 ALA HA H 1 4.107 0.020 . 1 . . . A 115 ALA HA . 19773 1 215 . 1 1 46 46 ALA CA C 13 54.321 0.3 . 1 . . . A 115 ALA CA . 19773 1 216 . 1 1 46 46 ALA CB C 13 18.054 0.3 . 1 . . . A 115 ALA CB . 19773 1 217 . 1 1 46 46 ALA N N 15 123.999 0.3 . 1 . . . A 115 ALA N . 19773 1 218 . 1 1 47 47 GLU H H 1 8.313 0.020 . 1 . . . A 116 GLU H . 19773 1 219 . 1 1 47 47 GLU HA H 1 4.120 0.020 . 1 . . . A 116 GLU HA . 19773 1 220 . 1 1 47 47 GLU CA C 13 57.776 0.3 . 1 . . . A 116 GLU CA . 19773 1 221 . 1 1 47 47 GLU CB C 13 29.311 0.3 . 1 . . . A 116 GLU CB . 19773 1 222 . 1 1 47 47 GLU N N 15 118.140 0.3 . 1 . . . A 116 GLU N . 19773 1 223 . 1 1 48 48 SER H H 1 8.040 0.020 . 1 . . . A 117 SER H . 19773 1 224 . 1 1 48 48 SER HA H 1 4.291 0.020 . 1 . . . A 117 SER HA . 19773 1 225 . 1 1 48 48 SER CA C 13 59.647 0.3 . 1 . . . A 117 SER CA . 19773 1 226 . 1 1 48 48 SER CB C 13 63.022 0.3 . 1 . . . A 117 SER CB . 19773 1 227 . 1 1 48 48 SER N N 15 115.640 0.3 . 1 . . . A 117 SER N . 19773 1 228 . 1 1 49 49 LEU H H 1 7.968 0.020 . 1 . . . A 118 LEU H . 19773 1 229 . 1 1 49 49 LEU HA H 1 4.224 0.020 . 1 . . . A 118 LEU HA . 19773 1 230 . 1 1 49 49 LEU CA C 13 55.875 0.3 . 1 . . . A 118 LEU CA . 19773 1 231 . 1 1 49 49 LEU CB C 13 41.794 0.3 . 1 . . . A 118 LEU CB . 19773 1 232 . 1 1 49 49 LEU N N 15 122.593 0.3 . 1 . . . A 118 LEU N . 19773 1 233 . 1 1 50 50 ASN H H 1 8.183 0.020 . 1 . . . A 119 ASN H . 19773 1 234 . 1 1 50 50 ASN HA H 1 4.634 0.020 . 1 . . . A 119 ASN HA . 19773 1 235 . 1 1 50 50 ASN CA C 13 53.533 0.3 . 1 . . . A 119 ASN CA . 19773 1 236 . 1 1 50 50 ASN CB C 13 38.545 0.3 . 1 . . . A 119 ASN CB . 19773 1 237 . 1 1 50 50 ASN N N 15 117.828 0.3 . 1 . . . A 119 ASN N . 19773 1 238 . 1 1 51 51 SER H H 1 8.183 0.020 . 1 . . . A 120 SER H . 19773 1 239 . 1 1 51 51 SER HA H 1 4.332 0.020 . 1 . . . A 120 SER HA . 19773 1 240 . 1 1 51 51 SER CA C 13 58.417 0.3 . 1 . . . A 120 SER CA . 19773 1 241 . 1 1 51 51 SER CB C 13 63.386 0.3 . 1 . . . A 120 SER CB . 19773 1 242 . 1 1 51 51 SER N N 15 115.484 0.3 . 1 . . . A 120 SER N . 19773 1 243 . 1 1 52 52 CYS H H 1 8.450 0.020 . 1 . . . A 121 CYS H . 19773 1 244 . 1 1 52 52 CYS CA C 13 55.898 0.3 . 1 . . . A 121 CYS CA . 19773 1 245 . 1 1 52 52 CYS CB C 13 30.564 0.3 . 1 . . . A 121 CYS CB . 19773 1 246 . 1 1 52 52 CYS N N 15 123.139 0.3 . 1 . . . A 121 CYS N . 19773 1 247 . 1 1 55 55 SER H H 1 8.587 0.020 . 1 . . . A 124 SER H . 19773 1 248 . 1 1 55 55 SER HA H 1 4.311 0.020 . 1 . . . A 124 SER HA . 19773 1 249 . 1 1 55 55 SER CA C 13 58.360 0.3 . 1 . . . A 124 SER CA . 19773 1 250 . 1 1 55 55 SER CB C 13 63.486 0.3 . 1 . . . A 124 SER CB . 19773 1 251 . 1 1 55 55 SER N N 15 116.031 0.3 . 1 . . . A 124 SER N . 19773 1 252 . 1 1 56 56 ASP H H 1 8.424 0.020 . 1 . . . A 125 ASP H . 19773 1 253 . 1 1 56 56 ASP HA H 1 4.555 0.020 . 1 . . . A 125 ASP HA . 19773 1 254 . 1 1 56 56 ASP CA C 13 54.016 0.3 . 1 . . . A 125 ASP CA . 19773 1 255 . 1 1 56 56 ASP CB C 13 40.864 0.3 . 1 . . . A 125 ASP CB . 19773 1 256 . 1 1 56 56 ASP N N 15 122.514 0.3 . 1 . . . A 125 ASP N . 19773 1 257 . 1 1 57 57 ALA H H 1 8.398 0.020 . 1 . . . A 126 ALA H . 19773 1 258 . 1 1 57 57 ALA HA H 1 4.223 0.020 . 1 . . . A 126 ALA HA . 19773 1 259 . 1 1 57 57 ALA CA C 13 52.755 0.3 . 1 . . . A 126 ALA CA . 19773 1 260 . 1 1 57 57 ALA CB C 13 18.695 0.3 . 1 . . . A 126 ALA CB . 19773 1 261 . 1 1 57 57 ALA N N 15 124.858 0.3 . 1 . . . A 126 ALA N . 19773 1 262 . 1 1 58 58 SER H H 1 8.398 0.020 . 1 . . . A 127 SER H . 19773 1 263 . 1 1 58 58 SER HA H 1 4.296 0.020 . 1 . . . A 127 SER HA . 19773 1 264 . 1 1 58 58 SER CA C 13 58.476 0.3 . 1 . . . A 127 SER CA . 19773 1 265 . 1 1 58 58 SER CB C 13 63.408 0.3 . 1 . . . A 127 SER CB . 19773 1 266 . 1 1 58 58 SER N N 15 114.781 0.3 . 1 . . . A 127 SER N . 19773 1 267 . 1 1 59 59 ALA H H 1 8.261 0.020 . 1 . . . A 128 ALA H . 19773 1 268 . 1 1 59 59 ALA HA H 1 4.286 0.020 . 1 . . . A 128 ALA HA . 19773 1 269 . 1 1 59 59 ALA CA C 13 52.412 0.3 . 1 . . . A 128 ALA CA . 19773 1 270 . 1 1 59 59 ALA CB C 13 19.000 0.3 . 1 . . . A 128 ALA CB . 19773 1 271 . 1 1 59 59 ALA N N 15 125.639 0.3 . 1 . . . A 128 ALA N . 19773 1 272 . 1 1 60 60 THR H H 1 8.196 0.020 . 1 . . . A 129 THR H . 19773 1 273 . 1 1 60 60 THR HA H 1 4.223 0.020 . 1 . . . A 129 THR HA . 19773 1 274 . 1 1 60 60 THR CA C 13 61.793 0.3 . 1 . . . A 129 THR CA . 19773 1 275 . 1 1 60 60 THR CB C 13 69.378 0.3 . 1 . . . A 129 THR CB . 19773 1 276 . 1 1 60 60 THR N N 15 113.687 0.3 . 1 . . . A 129 THR N . 19773 1 277 . 1 1 61 61 ARG H H 1 8.450 0.020 . 1 . . . A 130 ARG H . 19773 1 278 . 1 1 61 61 ARG HA H 1 4.373 0.020 . 1 . . . A 130 ARG HA . 19773 1 279 . 1 1 61 61 ARG CA C 13 55.568 0.3 . 1 . . . A 130 ARG CA . 19773 1 280 . 1 1 61 61 ARG CB C 13 30.647 0.3 . 1 . . . A 130 ARG CB . 19773 1 281 . 1 1 61 61 ARG N N 15 124.467 0.3 . 1 . . . A 130 ARG N . 19773 1 282 . 1 1 62 62 SER H H 1 8.170 0.020 . 1 . . . A 131 SER H . 19773 1 283 . 1 1 62 62 SER CA C 13 59.610 0.3 . 1 . . . A 131 SER CA . 19773 1 284 . 1 1 62 62 SER CB C 13 64.344 0.3 . 1 . . . A 131 SER CB . 19773 1 285 . 1 1 62 62 SER N N 15 123.296 0.3 . 1 . . . A 131 SER N . 19773 1 stop_ save_