data_17069 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17069 _Entry.Title ; Backbone dynamics of E73 from SSV-RH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-21 _Entry.Accession_date 2010-07-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Anupam Goel . . . 17069 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 17069 heteronucl_T1_relaxation 1 17069 heteronucl_T2_relaxation 1 17069 order_parameters 1 17069 spectral_density_values 1 17069 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'heteronuclear NOE values' 58 17069 'order parameters' 57 17069 'spectral density values' 58 17069 'T1 relaxation values' 58 17069 'T2 relaxation values' 58 17069 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-03-02 2011-03-02 update BMRB 'Tau e, f, and s val units corrected from ns to ps' 17069 1 . . 2010-08-24 2010-07-21 original author 'original release' 17069 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16177 'Chemical shift assignments for E73 from SSV-RH' 17069 stop_ save_ ############### # Citations # ############### save_Structure_and_dynamics_of_E73 _Citation.Sf_category citations _Citation.Sf_framecode Structure_and_dynamics_of_E73 _Citation.Entry_ID 17069 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure and dynamics characterization of the E73 protein from Sulfolobus Spindle-shaped Virus Ragged Hills (SSV-RH), a hyperthermophilic crenarchaeal virus from Yellowstone National Park.' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _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 . _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 Casey Schlenker . J. . 17069 1 2 Anupam Goel . . . 17069 1 3 Brian Tripet . P. . 17069 1 4 Smita Menon . K. . 17069 1 5 'C. Martin' Lawrence . . . 17069 1 6 Copie Valerie . . . 17069 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17069 _Assembly.ID 1 _Assembly.Name 'E73 Homodimer' _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 . _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 'E73, chain 1' 1 $E73 A . yes native no no . . . 17069 1 2 'E73, chain 2' 1 $E73 B . yes native no no . . . 17069 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_E73 _Entity.Sf_category entity _Entity.Sf_framecode E73 _Entity.Entry_ID 17069 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name E73 _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 ; MHHHHHHMVESKKIAKKKTT LAFDEDVYHTLKLVSVYLNR DMTEIIEEAVVMWLIQNKEK LPNELKPKIDEISKRFFPAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -6 , MET -5 , HIS -4 , HIS 71 , PRO 72 , ALA 73 , LYS ; _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9578.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'This Molecule exists as a homodimer under NMR conditions' _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 16177 . E73 . . . . . 100.00 80 100.00 100.00 4.40e-49 . . . . 17069 1 2 no BMRB 18132 . ORF_E73 . . . . . 91.25 73 100.00 100.00 2.53e-43 . . . . 17069 1 3 no PDB 4AAI . "Thermostable Protein From Hyperthermophilic Virus Ssv-rh" . . . . . 88.75 73 100.00 100.00 7.28e-42 . . . . 17069 1 4 no GB AAR27912 . "ORF E73 [Sulfolobus virus Ragged Hills]" . . . . . 91.25 73 100.00 100.00 2.53e-43 . . . . 17069 1 5 no REF NP_963940 . "ORF E73 [Sulfolobus virus Ragged Hills]" . . . . . 91.25 73 100.00 100.00 2.53e-43 . . . . 17069 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 -6 MET . 17069 1 2 -5 HIS . 17069 1 3 -4 HIS . 17069 1 4 -3 HIS . 17069 1 5 -2 HIS . 17069 1 6 -1 HIS . 17069 1 7 0 HIS . 17069 1 8 1 MET . 17069 1 9 2 VAL . 17069 1 10 3 GLU . 17069 1 11 4 SER . 17069 1 12 5 LYS . 17069 1 13 6 LYS . 17069 1 14 7 ILE . 17069 1 15 8 ALA . 17069 1 16 9 LYS . 17069 1 17 10 LYS . 17069 1 18 11 LYS . 17069 1 19 12 THR . 17069 1 20 13 THR . 17069 1 21 14 LEU . 17069 1 22 15 ALA . 17069 1 23 16 PHE . 17069 1 24 17 ASP . 17069 1 25 18 GLU . 17069 1 26 19 ASP . 17069 1 27 20 VAL . 17069 1 28 21 TYR . 17069 1 29 22 HIS . 17069 1 30 23 THR . 17069 1 31 24 LEU . 17069 1 32 25 LYS . 17069 1 33 26 LEU . 17069 1 34 27 VAL . 17069 1 35 28 SER . 17069 1 36 29 VAL . 17069 1 37 30 TYR . 17069 1 38 31 LEU . 17069 1 39 32 ASN . 17069 1 40 33 ARG . 17069 1 41 34 ASP . 17069 1 42 35 MET . 17069 1 43 36 THR . 17069 1 44 37 GLU . 17069 1 45 38 ILE . 17069 1 46 39 ILE . 17069 1 47 40 GLU . 17069 1 48 41 GLU . 17069 1 49 42 ALA . 17069 1 50 43 VAL . 17069 1 51 44 VAL . 17069 1 52 45 MET . 17069 1 53 46 TRP . 17069 1 54 47 LEU . 17069 1 55 48 ILE . 17069 1 56 49 GLN . 17069 1 57 50 ASN . 17069 1 58 51 LYS . 17069 1 59 52 GLU . 17069 1 60 53 LYS . 17069 1 61 54 LEU . 17069 1 62 55 PRO . 17069 1 63 56 ASN . 17069 1 64 57 GLU . 17069 1 65 58 LEU . 17069 1 66 59 LYS . 17069 1 67 60 PRO . 17069 1 68 61 LYS . 17069 1 69 62 ILE . 17069 1 70 63 ASP . 17069 1 71 64 GLU . 17069 1 72 65 ILE . 17069 1 73 66 SER . 17069 1 74 67 LYS . 17069 1 75 68 ARG . 17069 1 76 69 PHE . 17069 1 77 70 PHE . 17069 1 78 71 PRO . 17069 1 79 72 ALA . 17069 1 80 73 LYS . 17069 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17069 1 . HIS 2 2 17069 1 . HIS 3 3 17069 1 . HIS 4 4 17069 1 . HIS 5 5 17069 1 . HIS 6 6 17069 1 . HIS 7 7 17069 1 . MET 8 8 17069 1 . VAL 9 9 17069 1 . GLU 10 10 17069 1 . SER 11 11 17069 1 . LYS 12 12 17069 1 . LYS 13 13 17069 1 . ILE 14 14 17069 1 . ALA 15 15 17069 1 . LYS 16 16 17069 1 . LYS 17 17 17069 1 . LYS 18 18 17069 1 . THR 19 19 17069 1 . THR 20 20 17069 1 . LEU 21 21 17069 1 . ALA 22 22 17069 1 . PHE 23 23 17069 1 . ASP 24 24 17069 1 . GLU 25 25 17069 1 . ASP 26 26 17069 1 . VAL 27 27 17069 1 . TYR 28 28 17069 1 . HIS 29 29 17069 1 . THR 30 30 17069 1 . LEU 31 31 17069 1 . LYS 32 32 17069 1 . LEU 33 33 17069 1 . VAL 34 34 17069 1 . SER 35 35 17069 1 . VAL 36 36 17069 1 . TYR 37 37 17069 1 . LEU 38 38 17069 1 . ASN 39 39 17069 1 . ARG 40 40 17069 1 . ASP 41 41 17069 1 . MET 42 42 17069 1 . THR 43 43 17069 1 . GLU 44 44 17069 1 . ILE 45 45 17069 1 . ILE 46 46 17069 1 . GLU 47 47 17069 1 . GLU 48 48 17069 1 . ALA 49 49 17069 1 . VAL 50 50 17069 1 . VAL 51 51 17069 1 . MET 52 52 17069 1 . TRP 53 53 17069 1 . LEU 54 54 17069 1 . ILE 55 55 17069 1 . GLN 56 56 17069 1 . ASN 57 57 17069 1 . LYS 58 58 17069 1 . GLU 59 59 17069 1 . LYS 60 60 17069 1 . LEU 61 61 17069 1 . PRO 62 62 17069 1 . ASN 63 63 17069 1 . GLU 64 64 17069 1 . LEU 65 65 17069 1 . LYS 66 66 17069 1 . PRO 67 67 17069 1 . LYS 68 68 17069 1 . ILE 69 69 17069 1 . ASP 70 70 17069 1 . GLU 71 71 17069 1 . ILE 72 72 17069 1 . SER 73 73 17069 1 . LYS 74 74 17069 1 . ARG 75 75 17069 1 . PHE 76 76 17069 1 . PHE 77 77 17069 1 . PRO 78 78 17069 1 . ALA 79 79 17069 1 . LYS 80 80 17069 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 17069 _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 $E73 . 256994 virus . 'Sulfolobus spindle-shaped Virus' 'Sulfolobus spindle Virus' . 00.028.0.01.001. Virus . Fusellovirus 'Sulfolobus spindle-shaped Virus' 'Ragged Hills' . . . . . . . . . . . . . . . . . E73 . . 17069 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 17069 _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 $E73 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET14 . . . . . . 17069 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_relax _Sample.Sf_category sample _Sample.Sf_framecode sample_relax _Sample.Entry_ID 17069 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 E73 '[U-100% 13C; U-100% 15N]' . . 1 $E73 . . 5 . . mM . . . . 17069 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17069 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17069 1 4 PMSF 'natural abundance' . . . . . . 0.1 . . mM . . . . 17069 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17069 1 6 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17069 1 7 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17069 1 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 17069 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.005 . M 17069 1 pH 5.0 . pH 17069 1 pressure 1 . atm 17069 1 temperature 312 . K 17069 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17069 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17069 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17069 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17069 _Software.ID 2 _Software.Name NMRDraw _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' . . 17069 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17069 2 processing 17069 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17069 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17069 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17069 3 'data analysis' 17069 3 'peak picking' 17069 3 stop_ save_ save_ModelFree _Software.Sf_category software _Software.Sf_framecode ModelFree _Software.Entry_ID 17069 _Software.ID 4 _Software.Name ModelFree _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Palmer . . 17069 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17069 4 'geometry optimization' 17069 4 refinement 17069 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 17069 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17069 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 17069 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 17069 _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 15N T1' no . . . . . . . . . . 1 $sample_relax anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17069 1 2 '2D 15N T2 interleaved' no . . . . . . . . . . 1 $sample_relax anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17069 1 3 '2D 15N {1H} nOe' no . . . . . . . . . . 1 $sample_relax anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17069 1 stop_ save_ ############################# # Spectral density values # ############################# save_spectral_density_list_1 _Spectral_density_list.Sf_category spectral_density_values _Spectral_density_list.Sf_framecode spectral_density_list_1 _Spectral_density_list.Entry_ID 17069 _Spectral_density_list.ID 1 _Spectral_density_list.Sample_condition_list_ID 1 _Spectral_density_list.Sample_condition_list_label $sample_conditions_1 _Spectral_density_list.Details . _Spectral_density_list.Text_data_format . _Spectral_density_list.Text_data . loop_ _Spectral_density_experiment.Experiment_ID _Spectral_density_experiment.Experiment_name _Spectral_density_experiment.Sample_ID _Spectral_density_experiment.Sample_label _Spectral_density_experiment.Sample_state _Spectral_density_experiment.Entry_ID _Spectral_density_experiment.Spectral_density_list_ID 1 '2D 15N T1' 1 $sample_relax anisotropic 17069 1 2 '2D 15N T2 interleaved' 1 $sample_relax anisotropic 17069 1 3 '2D 15N {1H} nOe' 1 $sample_relax anisotropic 17069 1 stop_ loop_ _Spectral_density.ID _Spectral_density.Assembly_atom_ID _Spectral_density.Entity_assembly_ID _Spectral_density.Entity_ID _Spectral_density.Comp_index_ID _Spectral_density.Seq_ID _Spectral_density.Comp_ID _Spectral_density.Atom_ID _Spectral_density.Atom_type _Spectral_density.Atom_isotope_number _Spectral_density.W_zero_val _Spectral_density.W_zero_val_err _Spectral_density.W_1H_val _Spectral_density.W_1H_val_err _Spectral_density.W_13C_val _Spectral_density.W_13C_val_err _Spectral_density.W_15N_val _Spectral_density.W_15N_val_err _Spectral_density.Resonance_ID _Spectral_density.Auth_entity_assembly_ID _Spectral_density.Auth_seq_ID _Spectral_density.Auth_comp_ID _Spectral_density.Auth_atom_ID _Spectral_density.Entry_ID _Spectral_density.Spectral_density_list_ID 1 . 1 1 10 10 GLU . . . 0.94 0.02 26.35 1.78 . . 0.28 0.02 . 1 3 GLU . 17069 1 2 . 1 1 14 14 ILE . . . 2.16 0.02 19.16 0.26 . . 0.31 0.00 . 1 7 ILE . 17069 1 3 . 1 1 15 15 ALA . . . 3.06 0.05 15.03 0.46 . . 0.34 0.00 . 1 8 ALA . 17069 1 4 . 1 1 16 16 LYS . . . 3.98 0.10 8.44 1.09 . . 0.32 0.01 . 1 9 LYS . 17069 1 5 . 1 1 17 17 LYS . . . 4.23 0.18 6.36 0.00 . . 0.33 0.00 . 1 10 LYS . 17069 1 6 . 1 1 19 19 THR . . . 4.90 0.05 5.93 0.86 . . 0.32 0.01 . 1 12 THR . 17069 1 7 . 1 1 21 21 LEU . . . 4.43 0.01 6.89 0.89 . . 0.34 0.00 . 1 14 LEU . 17069 1 8 . 1 1 22 22 ALA . . . 3.98 0.10 7.59 1.40 . . 0.34 0.02 . 1 15 ALA . 17069 1 9 . 1 1 24 24 ASP . . . 4.55 0.32 4.59 0.58 . . 0.32 0.01 . 1 17 ASP . 17069 1 10 . 1 1 25 25 GLU . . . 5.41 0.01 5.32 0.44 . . 0.35 0.01 . 1 18 GLU . 17069 1 11 . 1 1 26 26 ASP . . . 5.67 0.16 5.52 0.17 . . 0.33 0.01 . 1 19 ASP . 17069 1 12 . 1 1 27 27 VAL . . . 5.35 0.15 4.74 1.51 . . 0.33 0.01 . 1 20 VAL . 17069 1 13 . 1 1 28 28 TYR . . . 5.99 0.19 4.26 0.46 . . 0.32 0.03 . 1 21 TYR . 17069 1 14 . 1 1 29 29 HIS . . . 5.13 0.08 4.62 0.43 . . 0.37 0.01 . 1 22 HIS . 17069 1 15 . 1 1 30 30 THR . . . 5.74 0.05 4.87 1.09 . . 0.32 0.04 . 1 23 THR . 17069 1 16 . 1 1 32 32 LYS . . . 5.90 0.03 3.90 0.19 . . 0.31 0.00 . 1 25 LYS . 17069 1 17 . 1 1 33 33 LEU . . . 5.69 0.01 4.32 0.40 . . 0.31 0.00 . 1 26 LEU . 17069 1 18 . 1 1 34 34 VAL . . . 4.40 0.09 5.90 1.22 . . 0.33 0.01 . 1 27 VAL . 17069 1 19 . 1 1 35 35 SER . . . 5.81 0.00 4.63 1.30 . . 0.33 0.00 . 1 28 SER . 17069 1 20 . 1 1 36 36 VAL . . . 5.83 0.31 4.02 0.76 . . 0.32 0.01 . 1 29 VAL . 17069 1 21 . 1 1 37 37 TYR . . . 5.41 0.01 4.56 0.10 . . 0.33 0.01 . 1 30 TYR . 17069 1 22 . 1 1 38 38 LEU . . . 5.43 0.01 5.42 0.91 . . 0.34 0.01 . 1 31 LEU . 17069 1 23 . 1 1 39 39 ASN . . . 5.68 0.02 4.08 0.17 . . 0.27 0.00 . 1 32 ASN . 17069 1 24 . 1 1 40 40 ARG . . . 5.98 0.14 3.98 0.20 . . 0.29 0.01 . 1 33 ARG . 17069 1 25 . 1 1 41 41 ASP . . . 4.91 0.06 5.89 0.56 . . 0.29 0.00 . 1 34 ASP . 17069 1 26 . 1 1 42 42 MET . . . 5.30 0.25 5.77 1.28 . . 0.34 0.01 . 1 35 MET . 17069 1 27 . 1 1 43 43 THR . . . 4.90 0.02 6.00 0.12 . . 0.36 0.01 . 1 36 THR . 17069 1 28 . 1 1 44 44 GLU . . . 4.90 0.06 4.43 2.63 . . 0.35 0.01 . 1 37 GLU . 17069 1 29 . 1 1 46 46 ILE . . . 5.14 0.19 4.07 0.42 . . 0.36 0.01 . 1 39 ILE . 17069 1 30 . 1 1 47 47 GLU . . . 5.19 0.06 5.01 1.11 . . 0.36 0.01 . 1 40 GLU . 17069 1 31 . 1 1 48 48 GLU . . . 5.15 0.14 3.99 0.46 . . 0.35 0.01 . 1 41 GLU . 17069 1 32 . 1 1 49 49 ALA . . . 5.29 0.06 5.01 0.45 . . 0.36 0.00 . 1 42 ALA . 17069 1 33 . 1 1 50 50 VAL . . . 5.10 0.05 4.94 0.40 . . 0.33 0.00 . 1 43 VAL . 17069 1 34 . 1 1 51 51 VAL . . . 5.82 0.02 4.80 0.71 . . 0.35 0.00 . 1 44 VAL . 17069 1 35 . 1 1 52 52 MET . . . 6.14 0.06 4.98 0.83 . . 0.33 0.01 . 1 45 MET . 17069 1 36 . 1 1 53 53 TRP . . . 5.08 0.07 4.98 0.64 . . 0.36 0.05 . 1 46 TRP . 17069 1 37 . 1 1 54 54 LEU . . . 5.31 0.20 4.95 1.48 . . 0.34 0.00 . 1 47 LEU . 17069 1 38 . 1 1 55 55 ILE . . . 5.17 0.08 4.91 1.34 . . 0.35 0.01 . 1 48 ILE . 17069 1 39 . 1 1 56 56 GLN . . . 5.42 0.04 4.67 0.45 . . 0.34 0.01 . 1 49 GLN . 17069 1 40 . 1 1 57 57 ASN . . . 4.92 0.12 4.13 0.40 . . 0.31 0.01 . 1 50 ASN . 17069 1 41 . 1 1 58 58 LYS . . . 5.16 0.03 5.77 0.63 . . 0.32 0.00 . 1 51 LYS . 17069 1 42 . 1 1 59 59 GLU . . . 4.88 0.06 6.00 0.26 . . 0.36 0.01 . 1 52 GLU . 17069 1 43 . 1 1 60 60 LYS . . . 4.90 0.02 6.89 0.05 . . 0.34 0.00 . 1 53 LYS . 17069 1 44 . 1 1 61 61 LEU . . . 4.73 0.04 6.29 0.43 . . 0.32 0.00 . 1 54 LEU . 17069 1 45 . 1 1 63 63 ASN . . . 5.31 0.19 4.95 1.52 . . 0.34 0.00 . 1 56 ASN . 17069 1 46 . 1 1 65 65 LEU . . . 5.27 0.02 5.73 0.23 . . 0.33 0.00 . 1 58 LEU . 17069 1 47 . 1 1 66 66 LYS . . . 5.18 0.01 4.84 0.67 . . 0.35 0.01 . 1 59 LYS . 17069 1 48 . 1 1 68 68 LYS . . . 5.17 0.14 5.88 0.97 . . 0.32 0.00 . 1 61 LYS . 17069 1 49 . 1 1 69 69 ILE . . . 5.19 0.07 5.52 0.70 . . 0.33 0.04 . 1 62 ILE . 17069 1 50 . 1 1 71 71 GLU . . . 5.28 0.04 4.87 0.39 . . 0.32 0.01 . 1 64 GLU . 17069 1 51 . 1 1 72 72 ILE . . . 5.42 0.02 6.02 1.85 . . 0.33 0.00 . 1 65 ILE . 17069 1 52 . 1 1 73 73 SER . . . 5.29 0.04 4.65 0.43 . . 0.35 0.00 . 1 66 SER . 17069 1 53 . 1 1 74 74 LYS . . . 5.12 0.07 5.84 0.25 . . 0.35 0.01 . 1 67 LYS . 17069 1 54 . 1 1 75 75 ARG . . . 5.25 0.05 5.13 0.42 . . 0.34 0.00 . 1 68 ARG . 17069 1 55 . 1 1 76 76 PHE . . . 4.97 0.15 6.58 0.23 . . 0.33 0.01 . 1 69 PHE . 17069 1 56 . 1 1 77 77 PHE . . . 4.12 0.03 7.68 0.69 . . 0.32 0.02 . 1 70 PHE . 17069 1 57 . 1 1 79 79 ALA . . . 1.89 0.06 16.77 1.10 . . 0.29 0.02 . 1 72 ALA . 17069 1 58 . 1 1 80 80 LYS . . . 0.59 0.00 25.58 0.30 . . 0.20 0.00 . 1 73 LYS . 17069 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 17069 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 20000 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 3 '2D 15N {1H} nOe' . . . 17069 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 10 10 GLU N N 15 . 1 1 10 10 GLU H H 1 -0.28 0.00 . . 1 3 GLU N 1 3 GLU H 17069 1 2 . 1 1 14 14 ILE N N 15 . 1 1 14 14 ILE H H 1 0.12 0.01 . . 1 7 ILE N 1 7 ILE H 17069 1 3 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 0.34 0.01 . . 1 8 ALA N 1 8 ALA H 17069 1 4 . 1 1 16 16 LYS N N 15 . 1 1 16 16 LYS H H 1 0.57 0.03 . . 1 9 LYS N 1 9 LYS H 17069 1 5 . 1 1 17 17 LYS N N 15 . 1 1 17 17 LYS H H 1 0.70 0.00 . . 1 10 LYS N 1 10 LYS H 17069 1 6 . 1 1 19 19 THR N N 15 . 1 1 19 19 THR H H 1 0.72 0.02 . . 1 12 THR N 1 12 THR H 17069 1 7 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.70 0.02 . . 1 14 LEU N 1 14 LEU H 17069 1 8 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 0.67 0.03 . . 1 15 ALA N 1 15 ALA H 17069 1 9 . 1 1 24 24 ASP N N 15 . 1 1 24 24 ASP H H 1 0.78 0.01 . . 1 17 ASP N 1 17 ASP H 17069 1 10 . 1 1 25 25 GLU N N 15 . 1 1 25 25 GLU H H 1 0.76 0.01 . . 1 18 GLU N 1 18 GLU H 17069 1 11 . 1 1 26 26 ASP N N 15 . 1 1 26 26 ASP H H 1 0.74 0.00 . . 1 19 ASP N 1 19 ASP H 17069 1 12 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 0.74 0.04 . . 1 20 VAL N 1 20 VAL H 17069 1 13 . 1 1 28 28 TYR N N 15 . 1 1 28 28 TYR H H 1 0.79 0.00 . . 1 21 TYR N 1 21 TYR H 17069 1 14 . 1 1 29 29 HIS N N 15 . 1 1 29 29 HIS H H 1 0.80 0.01 . . 1 22 HIS N 1 22 HIS H 17069 1 15 . 1 1 30 30 THR N N 15 . 1 1 30 30 THR H H 1 0.74 0.02 . . 1 23 THR N 1 23 THR H 17069 1 16 . 1 1 32 32 LYS N N 15 . 1 1 32 32 LYS H H 1 0.80 0.01 . . 1 25 LYS N 1 25 LYS H 17069 1 17 . 1 1 33 33 LEU N N 15 . 1 1 33 33 LEU H H 1 0.78 0.01 . . 1 26 LEU N 1 26 LEU H 17069 1 18 . 1 1 34 34 VAL N N 15 . 1 1 34 34 VAL H H 1 0.70 0.03 . . 1 27 VAL N 1 27 VAL H 17069 1 19 . 1 1 35 35 SER N N 15 . 1 1 35 35 SER H H 1 0.80 0.03 . . 1 28 SER N 1 28 SER H 17069 1 20 . 1 1 36 36 VAL N N 15 . 1 1 36 36 VAL H H 1 0.81 0.02 . . 1 29 VAL N 1 29 VAL H 17069 1 21 . 1 1 37 37 TYR N N 15 . 1 1 37 37 TYR H H 1 0.78 0.00 . . 1 30 TYR N 1 30 TYR H 17069 1 22 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.73 0.02 . . 1 31 LEU N 1 31 LEU H 17069 1 23 . 1 1 39 39 ASN N N 15 . 1 1 39 39 ASN H H 1 0.75 0.01 . . 1 32 ASN N 1 32 ASN H 17069 1 24 . 1 1 40 40 ARG N N 15 . 1 1 40 40 ARG H H 1 0.78 0.01 . . 1 33 ARG N 1 33 ARG H 17069 1 25 . 1 1 41 41 ASP N N 15 . 1 1 41 41 ASP H H 1 0.68 0.01 . . 1 34 ASP N 1 34 ASP H 17069 1 26 . 1 1 42 42 MET N N 15 . 1 1 42 42 MET H H 1 0.71 0.03 . . 1 35 MET N 1 35 MET H 17069 1 27 . 1 1 43 43 THR N N 15 . 1 1 43 43 THR H H 1 0.75 0.00 . . 1 36 THR N 1 36 THR H 17069 1 28 . 1 1 44 44 GLU N N 15 . 1 1 44 44 GLU H H 1 0.75 0.06 . . 1 37 GLU N 1 37 GLU H 17069 1 29 . 1 1 46 46 ILE N N 15 . 1 1 46 46 ILE H H 1 0.83 0.01 . . 1 39 ILE N 1 39 ILE H 17069 1 30 . 1 1 47 47 GLU N N 15 . 1 1 47 47 GLU H H 1 0.80 0.02 . . 1 40 GLU N 1 40 GLU H 17069 1 31 . 1 1 48 48 GLU N N 15 . 1 1 48 48 GLU H H 1 0.81 0.01 . . 1 41 GLU N 1 41 GLU H 17069 1 32 . 1 1 49 49 ALA N N 15 . 1 1 49 49 ALA H H 1 0.79 0.01 . . 1 42 ALA N 1 42 ALA H 17069 1 33 . 1 1 50 50 VAL N N 15 . 1 1 50 50 VAL H H 1 0.75 0.01 . . 1 43 VAL N 1 43 VAL H 17069 1 34 . 1 1 51 51 VAL N N 15 . 1 1 51 51 VAL H H 1 0.77 0.02 . . 1 44 VAL N 1 44 VAL H 17069 1 35 . 1 1 52 52 MET N N 15 . 1 1 52 52 MET H H 1 0.75 0.02 . . 1 45 MET N 1 45 MET H 17069 1 36 . 1 1 53 53 TRP N N 15 . 1 1 53 53 TRP H H 1 0.78 0.00 . . 1 46 TRP N 1 46 TRP H 17069 1 37 . 1 1 54 54 LEU N N 15 . 1 1 54 54 LEU H H 1 0.75 0.03 . . 1 47 LEU N 1 47 LEU H 17069 1 38 . 1 1 55 55 ILE N N 15 . 1 1 55 55 ILE H H 1 0.76 0.03 . . 1 48 ILE N 1 48 ILE H 17069 1 39 . 1 1 56 56 GLN N N 15 . 1 1 56 56 GLN H H 1 0.77 0.01 . . 1 49 GLN N 1 49 GLN H 17069 1 40 . 1 1 57 57 ASN N N 15 . 1 1 57 57 ASN H H 1 0.78 0.01 . . 1 50 ASN N 1 50 ASN H 17069 1 41 . 1 1 58 58 LYS N N 15 . 1 1 58 58 LYS H H 1 0.71 0.02 . . 1 51 LYS N 1 51 LYS H 17069 1 42 . 1 1 59 59 GLU N N 15 . 1 1 59 59 GLU H H 1 0.74 0.00 . . 1 52 GLU N 1 52 GLU H 17069 1 43 . 1 1 60 60 LYS N N 15 . 1 1 60 60 LYS H H 1 0.69 0.00 . . 1 53 LYS N 1 53 LYS H 17069 1 44 . 1 1 61 61 LEU N N 15 . 1 1 61 61 LEU H H 1 0.68 0.01 . . 1 54 LEU N 1 54 LEU H 17069 1 45 . 1 1 63 63 ASN N N 15 . 1 1 63 63 ASN H H 1 0.75 0.03 . . 1 56 ASN N 1 56 ASN H 17069 1 46 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.73 0.00 . . 1 58 LEU N 1 58 LEU H 17069 1 47 . 1 1 66 66 LYS N N 15 . 1 1 66 66 LYS H H 1 0.79 0.01 . . 1 59 LYS N 1 59 LYS H 17069 1 48 . 1 1 68 68 LYS N N 15 . 1 1 68 68 LYS H H 1 0.69 0.02 . . 1 61 LYS N 1 61 LYS H 17069 1 49 . 1 1 69 69 ILE N N 15 . 1 1 69 69 ILE H H 1 0.74 0.00 . . 1 62 ILE N 1 62 ILE H 17069 1 50 . 1 1 71 71 GLU N N 15 . 1 1 71 71 GLU H H 1 0.75 0.01 . . 1 64 GLU N 1 64 GLU H 17069 1 51 . 1 1 72 72 ILE N N 15 . 1 1 72 72 ILE H H 1 0.68 0.05 . . 1 65 ILE N 1 65 ILE H 17069 1 52 . 1 1 73 73 SER N N 15 . 1 1 73 73 SER H H 1 0.79 0.01 . . 1 66 SER N 1 66 SER H 17069 1 53 . 1 1 74 74 LYS N N 15 . 1 1 74 74 LYS H H 1 0.74 0.00 . . 1 67 LYS N 1 67 LYS H 17069 1 54 . 1 1 75 75 ARG N N 15 . 1 1 75 75 ARG H H 1 0.75 0.01 . . 1 68 ARG N 1 68 ARG H 17069 1 55 . 1 1 76 76 PHE N N 15 . 1 1 76 76 PHE H H 1 0.69 0.00 . . 1 69 PHE N 1 69 PHE H 17069 1 56 . 1 1 77 77 PHE N N 15 . 1 1 77 77 PHE H H 1 0.62 0.01 . . 1 70 PHE N 1 70 PHE H 17069 1 57 . 1 1 79 79 ALA N N 15 . 1 1 79 79 ALA H H 1 0.16 0.00 . . 1 72 ALA N 1 72 ALA H 17069 1 58 . 1 1 80 80 LYS N N 15 . 1 1 80 80 LYS H H 1 -0.64 0.00 . . 1 73 LYS N 1 73 LYS H 17069 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 17069 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 1 '2D 15N T1' . . . 17069 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 10 10 GLU N N 15 758.1 52.5 . . 3 GLU N 17069 1 2 . 1 1 14 14 ILE N N 15 725.8 6.2 . . 7 ILE N 17069 1 3 . 1 1 15 15 ALA N N 15 684.7 4.0 . . 8 ALA N 17069 1 4 . 1 1 16 16 LYS N N 15 758.1 33.0 . . 9 LYS N 17069 1 5 . 1 1 17 17 LYS N N 15 734.8 0.2 . . 10 LYS N 17069 1 6 . 1 1 19 19 THR N N 15 760.8 8.8 . . 12 THR N 17069 1 7 . 1 1 21 21 LEU N N 15 725.7 5.7 . . 14 LEU N 17069 1 8 . 1 1 22 22 ALA N N 15 721.7 41.5 . . 15 ALA N 17069 1 9 . 1 1 24 24 ASP N N 15 783.2 9.4 . . 17 ASP N 17069 1 10 . 1 1 25 25 GLU N N 15 705.1 14.5 . . 18 GLU N 17069 1 11 . 1 1 26 26 ASP N N 15 735.6 20.7 . . 19 ASP N 17069 1 12 . 1 1 27 27 VAL N N 15 759.3 9.9 . . 20 VAL N 17069 1 13 . 1 1 28 28 TYR N N 15 767.4 82.4 . . 21 TYR N 17069 1 14 . 1 1 29 29 HIS N N 15 675.7 7.6 . . 22 HIS N 17069 1 15 . 1 1 30 30 THR N N 15 769.4 91.9 . . 23 THR N 17069 1 16 . 1 1 32 32 LYS N N 15 797.6 6.8 . . 25 LYS N 17069 1 17 . 1 1 33 33 LEU N N 15 795.1 2.1 . . 26 LEU N 17069 1 18 . 1 1 34 34 VAL N N 15 739.3 10.3 . . 27 VAL N 17069 1 19 . 1 1 35 35 SER N N 15 743.3 1.6 . . 28 SER N 17069 1 20 . 1 1 36 36 VAL N N 15 777.6 29.1 . . 29 VAL N 17069 1 21 . 1 1 37 37 TYR N N 15 749.3 15.1 . . 30 TYR N 17069 1 22 . 1 1 38 38 LEU N N 15 718.9 25.3 . . 31 LEU N 17069 1 23 . 1 1 39 39 ASN N N 15 919.2 8.3 . . 32 ASN N 17069 1 24 . 1 1 40 40 ARG N N 15 864.2 19.9 . . 33 ARG N 17069 1 25 . 1 1 41 41 ASP N N 15 847.1 10.8 . . 34 ASP N 17069 1 26 . 1 1 42 42 MET N N 15 728.5 17.0 . . 35 MET N 17069 1 27 . 1 1 43 43 THR N N 15 675.5 11.9 . . 36 THR N 17069 1 28 . 1 1 44 44 GLU N N 15 706.3 13.2 . . 37 GLU N 17069 1 29 . 1 1 46 46 ILE N N 15 690.7 13.9 . . 39 ILE N 17069 1 30 . 1 1 47 47 GLU N N 15 683.4 7.9 . . 40 GLU N 17069 1 31 . 1 1 48 48 GLU N N 15 702.3 26.8 . . 41 GLU N 17069 1 32 . 1 1 49 49 ALA N N 15 683.1 1.8 . . 42 ALA N 17069 1 33 . 1 1 50 50 VAL N N 15 760.1 8.4 . . 43 VAL N 17069 1 34 . 1 1 51 51 VAL N N 15 716.0 5.2 . . 44 VAL N 17069 1 35 . 1 1 52 52 MET N N 15 753.0 15.2 . . 45 MET N 17069 1 36 . 1 1 53 53 TRP N N 15 690.2 89.7 . . 46 TRP N 17069 1 37 . 1 1 54 54 LEU N N 15 727.3 1.2 . . 47 LEU N 17069 1 38 . 1 1 55 55 ILE N N 15 701.7 20.2 . . 48 ILE N 17069 1 39 . 1 1 56 56 GLN N N 15 734.5 15.0 . . 49 GLN N 17069 1 40 . 1 1 57 57 ASN N N 15 791.5 11.0 . . 50 ASN N 17069 1 41 . 1 1 58 58 LYS N N 15 758.7 6.9 . . 51 LYS N 17069 1 42 . 1 1 59 59 GLU N N 15 676.0 8.8 . . 52 GLU N 17069 1 43 . 1 1 60 60 LYS N N 15 725.6 7.7 . . 53 LYS N 17069 1 44 . 1 1 61 61 LEU N N 15 767.7 8.9 . . 54 LEU N 17069 1 45 . 1 1 63 63 ASN N N 15 727.3 1.2 . . 56 ASN N 17069 1 46 . 1 1 65 65 LEU N N 15 734.8 7.9 . . 58 LEU N 17069 1 47 . 1 1 66 66 LYS N N 15 708.6 17.6 . . 59 LYS N 17069 1 48 . 1 1 68 68 LYS N N 15 767.5 0.4 . . 61 LYS N 17069 1 49 . 1 1 69 69 ILE N N 15 737.6 93.3 . . 62 ILE N 17069 1 50 . 1 1 71 71 GLU N N 15 772.2 13.1 . . 64 GLU N 17069 1 51 . 1 1 72 72 ILE N N 15 753.3 7.6 . . 65 ILE N 17069 1 52 . 1 1 73 73 SER N N 15 705.9 3.1 . . 66 SER N 17069 1 53 . 1 1 74 74 LYS N N 15 692.2 9.6 . . 67 LYS N 17069 1 54 . 1 1 75 75 ARG N N 15 731.4 4.0 . . 68 ARG N 17069 1 55 . 1 1 76 76 PHE N N 15 733.8 10.2 . . 69 PHE N 17069 1 56 . 1 1 77 77 PHE N N 15 749.9 59.0 . . 70 PHE N 17069 1 57 . 1 1 79 79 ALA N N 15 779.6 50.7 . . 72 ALA N 17069 1 58 . 1 1 80 80 LYS N N 15 1003.2 9.7 . . 73 LYS N 17069 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 17069 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method DSS _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 2 '2D 15N T2 interleaved' . . . 17069 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 10 10 GLU N N 15 311.10 3.68 . . . . 3 GLU N 17069 1 2 . 1 1 14 14 ILE N N 15 156.35 1.20 . . . . 7 ILE N 17069 1 3 . 1 1 15 15 ALA N N 15 113.70 1.84 . . . . 8 ALA N 17069 1 4 . 1 1 16 16 LYS N N 15 89.92 2.19 . . . . 9 LYS N 17069 1 5 . 1 1 17 17 LYS N N 15 84.87 3.46 . . . . 10 LYS N 17069 1 6 . 1 1 19 19 THR N N 15 73.98 0.69 . . . . 12 THR N 17069 1 7 . 1 1 21 21 LEU N N 15 81.09 0.18 . . . . 14 LEU N 17069 1 8 . 1 1 22 22 ALA N N 15 89.72 1.91 . . . . 15 ALA N 17069 1 9 . 1 1 24 24 ASP N N 15 79.64 5.33 . . . . 17 ASP N 17069 1 10 . 1 1 25 25 GLU N N 15 67.07 0.11 . . . . 18 GLU N 17069 1 11 . 1 1 26 26 ASP N N 15 64.24 1.74 . . . . 19 ASP N 17069 1 12 . 1 1 27 27 VAL N N 15 68.01 1.82 . . . . 20 VAL N 17069 1 13 . 1 1 28 28 TYR N N 15 61.11 1.98 . . . . 21 TYR N 17069 1 14 . 1 1 29 29 HIS N N 15 70.45 1.03 . . . . 22 HIS N 17069 1 15 . 1 1 30 30 THR N N 15 63.65 0.50 . . . . 23 THR N 17069 1 16 . 1 1 32 32 LYS N N 15 62.16 0.35 . . . . 25 LYS N 17069 1 17 . 1 1 33 33 LEU N N 15 64.25 0.08 . . . . 26 LEU N 17069 1 18 . 1 1 34 34 VAL N N 15 81.77 1.58 . . . . 27 VAL N 17069 1 19 . 1 1 35 35 SER N N 15 62.79 0.05 . . . . 28 SER N 17069 1 20 . 1 1 36 36 VAL N N 15 62.82 3.14 . . . . 29 VAL N 17069 1 21 . 1 1 37 37 TYR N N 15 67.31 0.11 . . . . 30 TYR N 17069 1 22 . 1 1 38 38 LEU N N 15 66.88 0.09 . . . . 31 LEU N 17069 1 23 . 1 1 39 39 ASN N N 15 64.71 0.25 . . . . 32 ASN N 17069 1 24 . 1 1 40 40 ARG N N 15 61.46 1.43 . . . . 33 ARG N 17069 1 25 . 1 1 41 41 ASP N N 15 74.17 0.82 . . . . 34 ASP N 17069 1 26 . 1 1 42 42 MET N N 15 68.58 3.23 . . . . 35 MET N 17069 1 27 . 1 1 43 43 THR N N 15 73.60 0.21 . . . . 36 THR N 17069 1 28 . 1 1 44 44 GLU N N 15 73.76 0.93 . . . . 37 GLU N 17069 1 29 . 1 1 46 46 ILE N N 15 70.45 2.50 . . . . 39 ILE N 17069 1 30 . 1 1 47 47 GLU N N 15 69.72 0.74 . . . . 40 GLU N 17069 1 31 . 1 1 48 48 GLU N N 15 70.31 1.68 . . . . 41 GLU N 17069 1 32 . 1 1 49 49 ALA N N 15 68.45 0.75 . . . . 42 ALA N 17069 1 33 . 1 1 50 50 VAL N N 15 71.19 0.62 . . . . 43 VAL N 17069 1 34 . 1 1 51 51 VAL N N 15 62.60 0.20 . . . . 44 VAL N 17069 1 35 . 1 1 52 52 MET N N 15 59.58 0.54 . . . . 45 MET N 17069 1 36 . 1 1 53 53 TRP N N 15 71.16 0.81 . . . . 46 TRP N 17069 1 37 . 1 1 54 54 LEU N N 15 68.46 2.45 . . . . 47 LEU N 17069 1 38 . 1 1 55 55 ILE N N 15 69.98 1.09 . . . . 48 ILE N 17069 1 39 . 1 1 56 56 GLN N N 15 67.17 0.43 . . . . 49 GLN N 17069 1 40 . 1 1 57 57 ASN N N 15 73.93 1.75 . . . . 50 ASN N 17069 1 41 . 1 1 58 58 LYS N N 15 70.47 0.38 . . . . 51 LYS N 17069 1 42 . 1 1 59 59 GLU N N 15 73.80 0.83 . . . . 52 GLU N 17069 1 43 . 1 1 60 60 LYS N N 15 73.81 0.30 . . . . 53 LYS N 17069 1 44 . 1 1 61 61 LEU N N 15 76.57 0.64 . . . . 54 LEU N 17069 1 45 . 1 1 63 63 ASN N N 15 68.46 2.45 . . . . 56 ASN N 17069 1 46 . 1 1 65 65 LEU N N 15 68.93 0.27 . . . . 58 LEU N 17069 1 47 . 1 1 66 66 LYS N N 15 69.95 0.05 . . . . 59 LYS N 17069 1 48 . 1 1 68 68 LYS N N 15 70.34 1.70 . . . . 61 LYS N 17069 1 49 . 1 1 69 69 ILE N N 15 69.88 0.86 . . . . 62 ILE N 17069 1 50 . 1 1 71 71 GLU N N 15 68.92 0.54 . . . . 64 GLU N 17069 1 51 . 1 1 72 72 ILE N N 15 67.13 0.18 . . . . 65 ILE N 17069 1 52 . 1 1 73 73 SER N N 15 68.59 0.41 . . . . 66 SER N 17069 1 53 . 1 1 74 74 LYS N N 15 70.56 0.91 . . . . 67 LYS N 17069 1 54 . 1 1 75 75 ARG N N 15 69.15 0.56 . . . . 68 ARG N 17069 1 55 . 1 1 76 76 PHE N N 15 72.94 2.12 . . . . 69 PHE N 17069 1 56 . 1 1 77 77 PHE N N 15 87.05 0.37 . . . . 70 PHE N 17069 1 57 . 1 1 79 79 ALA N N 15 177.05 5.02 . . . . 72 ALA N 17069 1 58 . 1 1 80 80 LYS N N 15 471.10 1.56 . . . . 73 LYS N 17069 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 17069 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units ps _Order_parameter_list.Tau_s_val_units ps _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '2D 15N T1' . . . 17069 1 2 '2D 15N T2 interleaved' . . . 17069 1 3 '2D 15N {1H} nOe' . . . 17069 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 10 10 GLU N N 15 0.14 0.01 847.41 16.291 . . . . . . 0 5 0.76 0.04 0.18 0.02 . . . . . . 3 GLU N 17069 1 2 . 1 1 14 14 ILE N N 15 0.39 0.00 916.09 11.518 . . . . . . 0 5 0.84 0.01 0.46 0.01 . . . . . . 7 ILE N 17069 1 3 . 1 1 15 15 ALA N N 15 0.59 0.01 945.05 31.14 . . . . . . 0 5 0.92 0.01 0.64 0.01 . . . . . . 8 ALA N 17069 1 4 . 1 1 16 16 LYS N N 15 0.74 0.02 1081.4 211.54 . . . . . . 0 5 0.90 0.02 0.82 0.03 . . . . . . 9 LYS N 17069 1 5 . 1 1 17 17 LYS N N 15 0.81 0.04 1339.5 197.49 . . . . . . 0 5 0.92 0.02 0.88 0.02 . . . . . . 10 LYS N 17069 1 6 . 1 1 19 19 THR N N 15 0.93 0.01 129.38 80.116 . . . . . . 1.478 2 . . 0.93 0.01 . . . . . . 12 THR N 17069 1 7 . 1 1 21 21 LEU N N 15 0.89 0.00 736.72 189.56 . . . . . . 0 5 0.96 0.01 0.92 0.01 . . . . . . 14 LEU N 17069 1 8 . 1 1 22 22 ALA N N 15 0.82 0.02 . . . . . . . . 17.725 1 . . 0.82 0.02 . . . . . . 15 ALA N 17069 1 9 . 1 1 24 24 ASP N N 15 0.94 0.01 . . . . . . . . 4.347 1 . . 0.94 0.01 . . . . . . 17 ASP N 17069 1 10 . 1 1 25 25 GLU N N 15 1.00 0.00 . . . . . . . . 12.074 1 . . 1.00 0.00 . . . . . . 18 GLU N 17069 1 11 . 1 1 26 26 ASP N N 15 0.96 0.02 598 448.62 . . . . 1.704 0.469 0 4 . . 0.96 0.02 . . . . . . 19 ASP N 17069 1 12 . 1 1 27 27 VAL N N 15 0.99 0.01 . . . . . . . . 3.764 1 . . 0.99 0.01 . . . . . . 20 VAL N 17069 1 13 . 1 1 28 28 TYR N N 15 1.00 0.02 . . . . . . . . 16.354 1 . . 1.00 0.02 . . . . . . 21 TYR N 17069 1 14 . 1 1 29 29 HIS N N 15 1.00 0.01 . . . . . . . . 3.21 1 . . 1.00 0.01 . . . . . . 22 HIS N 17069 1 15 . 1 1 30 30 THR N N 15 1.00 0.01 . . . . . . . . 3.279 1 . . 1.00 0.01 . . . . . . 23 THR N 17069 1 16 . 1 1 33 33 LEU N N 15 0.88 0.01 18.87 7.343 . . . . 3.387 0.11 0 4 . . 0.88 0.01 . . . . . . 26 LEU N 17069 1 17 . 1 1 34 34 VAL N N 15 0.93 0.01 . . . . . . . . 16.276 1 . . 0.93 0.01 . . . . . . 27 VAL N 17069 1 18 . 1 1 35 35 SER N N 15 0.96 0.01 . . . . . . 2.806 0.101 0.497 3 . . 0.96 0.01 . . . . . . 28 SER N 17069 1 19 . 1 1 36 36 VAL N N 15 0.92 0.04 . . . . . . 3.35 0.932 0.313 3 . . 0.92 0.04 . . . . . . 29 VAL N 17069 1 20 . 1 1 37 37 TYR N N 15 0.94 0.02 39.988 46.124 . . . . 1.796 0.301 0 4 . . 0.94 0.02 . . . . . . 30 TYR N 17069 1 21 . 1 1 38 38 LEU N N 15 1.00 0.00 . . . . . . . . 6.374 1 . . 1.00 0.00 . . . . . . 31 LEU N 17069 1 22 . 1 1 39 39 ASN N N 15 0.78 0.01 12.877 1.834 . . . . 4.378 0.126 0 4 . . 0.78 0.01 . . . . . . 32 ASN N 17069 1 23 . 1 1 40 40 ARG N N 15 0.84 0.02 12.926 3.303 . . . . 4.295 0.487 0 4 . . 0.84 0.02 . . . . . . 33 ARG N 17069 1 24 . 1 1 41 41 ASP N N 15 0.81 0.02 37.265 7.077 . . . . 2.196 0.256 0 4 . . 0.81 0.02 . . . . . . 34 ASP N 17069 1 25 . 1 1 42 42 MET N N 15 0.99 0.02 . . . . . . . . 4.984 1 . . 0.99 0.02 . . . . . . 35 MET N 17069 1 26 . 1 1 43 43 THR N N 15 0.92 0.02 1363 291.1 . . . . 0.726 0.191 0 4 . . 0.92 0.02 . . . . . . 36 THR N 17069 1 27 . 1 1 44 44 GLU N N 15 0.99 0.01 . . . . . . . . 0.67 1 . . 0.99 0.01 . . . . . . 37 GLU N 17069 1 28 . 1 1 46 46 ILE N N 15 1.00 0.01 . . . . . . . . 0.077 1 . . 1.00 0.01 . . . . . . 39 ILE N 17069 1 29 . 1 1 47 47 GLU N N 15 1.00 0.01 . . . . . . . . 0.776 1 . . 1.00 0.01 . . . . . . 40 GLU N 17069 1 30 . 1 1 48 48 GLU N N 15 1.00 0.01 . . . . . . . . 0.166 1 . . 1.00 0.01 . . . . . . 41 GLU N 17069 1 31 . 1 1 49 49 ALA N N 15 1.00 0.00 . . . . . . . . 5.606 1 . . 1.00 0.00 . . . . . . 42 ALA N 17069 1 32 . 1 1 50 50 VAL N N 15 0.94 0.01 61.709 19.28 . . . . 0.771 0.174 0 4 . . 0.94 0.01 . . . . . . 43 VAL N 17069 1 33 . 1 1 51 51 VAL N N 15 1.00 0.00 . . . . . . 2.092 0.078 2.066 3 . . 1.00 0.00 . . . . . . 44 VAL N 17069 1 34 . 1 1 52 52 MET N N 15 0.95 0.02 . . . . . . 3.684 0.346 2.441 3 . . 0.95 0.02 . . . . . . 45 MET N 17069 1 35 . 1 1 53 53 TRP N N 15 0.98 0.01 339.65 471.2 . . . . . . 0.361 2 . . 0.98 0.01 . . . . . . 46 TRP N 17069 1 36 . 1 1 54 54 LEU N N 15 0.99 0.01 . . . . . . . . 4.616 1 . . 0.99 0.01 . . . . . . 47 LEU N 17069 1 37 . 1 1 55 55 ILE N N 15 1.00 0.01 . . . . . . . . 1.129 1 . . 1.00 0.01 . . . . . . 48 ILE N 17069 1 38 . 1 1 56 56 GLN N N 15 0.97 0.02 70.522 274.42 . . . . 1.47 0.263 0 4 . . 0.97 0.02 . . . . . . 49 GLN N 17069 1 39 . 1 1 57 57 ASN N N 15 0.93 0.01 . . . . . . . . 3.636 1 . . 0.93 0.01 . . . . . . 50 ASN N 17069 1 40 . 1 1 58 58 LYS N N 15 0.92 0.01 70.938 18.476 . . . . 1.473 0.156 0 4 . . 0.92 0.01 . . . . . . 51 LYS N 17069 1 41 . 1 1 59 59 GLU N N 15 0.92 0.01 1336.5 179.46 . . . . 0.7 0.203 0 4 . . 0.92 0.01 . . . . . . 52 GLU N 17069 1 42 . 1 1 60 60 LYS N N 15 0.94 0.01 203.87 58.377 . . . . 0.519 0.091 0 4 . . 0.94 0.01 . . . . . . 53 LYS N 17069 1 43 . 1 1 61 61 LEU N N 15 0.92 0.01 94.112 19.954 . . . . . . 0.256 2 . . 0.92 0.01 . . . . . . 54 LEU N 17069 1 44 . 1 1 63 63 ASN N N 15 1.00 0.00 . . . . . . . . 1.242 1 . . 1.00 0.00 . . . . . . 56 ASN N 17069 1 45 . 1 1 65 65 LEU N N 15 0.94 0.01 97.655 18.331 . . . . 1.54 0.113 0 4 . . 0.94 0.01 . . . . . . 58 LEU N 17069 1 46 . 1 1 66 66 LYS N N 15 1.00 0.00 . . . . . . . . 12.296 1 . . . . . . . . . . 59 LYS N 17069 1 47 . 1 1 68 68 LYS N N 15 0.90 0.01 59.689 22.307 . . . . 1.877 0.371 0 4 . . 0.90 0.01 . . . . . . 61 LYS N 17069 1 48 . 1 1 69 69 ILE N N 15 0.96 0.06 162.31 791.18 . . . . 0.863 0.844 0 4 . . 0.96 0.06 . . . . . . 62 ILE N 17069 1 49 . 1 1 71 71 GLU N N 15 0.91 0.02 36.371 12.266 . . . . 2.013 0.226 0 4 . . 0.91 0.02 . . . . . . 64 GLU N 17069 1 50 . 1 1 72 72 ILE N N 15 0.97 0.01 . . . . . . 1.211 0.114 1.58 3 . . 0.97 0.01 . . . . . . 65 ILE N 17069 1 51 . 1 1 73 73 SER N N 15 1.00 0.00 . . . . . . . . 3.704 1 . . 1.00 0.00 . . . . . . 66 SER N 17069 1 52 . 1 1 74 74 LYS N N 15 0.94 0.01 1076.1 230.73 . . . . 1.033 0.218 0 4 . . 0.94 0.01 . . . . . . 67 LYS N 17069 1 53 . 1 1 75 75 ARG N N 15 1.00 0.00 . . . . . . . . 10.211 1 . . 1.00 0.00 . . . . . . 68 ARG N 17069 1 54 . 1 1 76 76 PHE N N 15 0.94 0.01 603.99 219.35 . . . . . . 0.043 2 . . 0.94 0.01 . . . . . . 69 PHE N 17069 1 55 . 1 1 77 77 PHE N N 15 0.83 0.00 57.355 6.337 . . . . . . 1.317 2 . . 0.83 0.00 . . . . . . 70 PHE N 17069 1 56 . 1 1 79 79 ALA N N 15 0.32 0.02 1025.9 33.848 . . . . . . 0 5 0.75 0.03 0.42 0.03 . . . . . . 72 ALA N 17069 1 57 . 1 1 80 80 LYS N N 15 0.08 0.00 698.41 4.567 . . . . . . 0 5 0.62 0.01 0.13 0.00 . . . . . . 73 LYS N 17069 1 stop_ save_