data_4570 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4570 _Entry.Title ; NMR Study of Sso7d Mutant (F31A) Minimized Average Structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-01-10 _Entry.Accession_date 2000-01-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 R. CONSONNI . . . 4570 2 L. SANTOMO . . . 4570 3 L. ZETTA . . . 4570 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4570 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 303 4570 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2003-08-21 . update BMRB 'Addition of relation loop' 4570 2 . . 2001-01-14 . original author 'Original release' 4570 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5909 'Sso7d monomer' 4570 BMRB 5910 'Sso7d V30I mutant' 4570 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4570 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99435745 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A Single-Point Mutation in the Extreme Heat- and Pressure-Resistant Sso7d From Sulfolobus Solfataricus Leads to a Major Rearrangement of the Hydrophobic Core ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 38 _Citation.Journal_issue 39 _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 12709 _Citation.Page_last 12717 _Citation.Year 1999 _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 R. Consonni . . . 4570 1 2 L. Santomo . . . 4570 1 3 P. Fusi . . . 4570 1 4 P. Tortora . . . 4570 1 5 L. Zetta . . . 4570 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'RNASE and DNA-Binding Protein' 4570 1 'Thermostable Ribonuclease' 4570 1 3D-Structure 4570 1 NMR 4570 1 'Sulfolobus Solfataricus' 4570 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Sso7d _Assembly.Sf_category assembly _Assembly.Sf_framecode Sso7d _Assembly.Entry_ID 4570 _Assembly.ID 1 _Assembly.Name SSO7D _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.1.27.- _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4570 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Sso7d, F31A mutant' 1 $Sso7d-F31A_mutant . . . native . . . . . 4570 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SSO7D system 4570 1 Sso7d abbreviation 4570 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID dna-binding 4570 1 rnase 4570 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sso7d-F31A_mutant _Entity.Sf_category entity _Entity.Sf_framecode Sso7d-F31A_mutant _Entity.Entry_ID 4570 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SSO7D _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 ; ATVKFKYKGEEKQVDISKIK KVWRVGKMISATYDEGGGKT GRGAVSEKDAPKELLQMLEK QK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6958 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'DNA binding protein endowed with ribonucleolityc activity' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1B4O . "Nmr Study Of Sso7d Mutant (F31a) Minimized Average Structure" . . . . . 100.00 62 100.00 100.00 6.01e-34 . . . . 4570 1 2 no PDB 1BBX . "Non-Specific Protein-Dna Interactions In The Sso7d-Dna Complex, Nmr, 1 Structure" . . . . . 100.00 63 98.39 98.39 4.90e-33 . . . . 4570 1 3 no PDB 1JIC . "Solution Nmr Structure Of Recombinant Sso7d With Rnase Activity, Minimized Average Structure" . . . . . 100.00 62 98.39 98.39 5.57e-33 . . . . 4570 1 4 no PDB 1SSO . "Solution Structure And Dna-Binding Properties Of A Thermostable Protein From The Archaeon Sulfolobus Solfataricus" . . . . . 100.00 62 98.39 98.39 5.57e-33 . . . . 4570 1 5 no DBJ BAA28274 . "Ssh7a [Sulfolobus shibatae]" . . . . . 100.00 64 98.39 98.39 5.60e-33 . . . . 4570 1 6 no GB AAB25172 . "ribonuclease p2 [Sulfolobus solfataricus, MT-4, ATCC 49155, Peptide, 62 aa]" . . . . . 100.00 62 98.39 98.39 5.57e-33 . . . . 4570 1 7 no GB AAK42090 . "7 KD DNA-binding protein (SSO7D) (SSH7A) (ssh7A /Sso7d-2) [Sulfolobus solfataricus P2]" . . . . . 100.00 64 98.39 98.39 5.60e-33 . . . . 4570 1 8 no GB AAK42212 . "7 KD DNA-binding protein (SSO7D) (SSH7A) (ssh7A /Sso7d-3) [Sulfolobus solfataricus P2]" . . . . . 100.00 64 98.39 98.39 5.60e-33 . . . . 4570 1 9 no GB ACP37540 . "DNA-binding 7 kDa protein [Sulfolobus islandicus M.14.25]" . . . . . 100.00 64 98.39 98.39 5.60e-33 . . . . 4570 1 10 no GB ACP45250 . "DNA-binding 7 kDa protein [Sulfolobus islandicus Y.G.57.14]" . . . . . 100.00 64 98.39 98.39 5.60e-33 . . . . 4570 1 11 no PRF 1908252A . ribonuclease . . . . . 100.00 62 98.39 98.39 5.57e-33 . . . . 4570 1 12 no REF WP_009992021 . "MULTISPECIES: DNA-binding protein [Sulfolobus]" . . . . . 100.00 64 98.39 98.39 5.60e-33 . . . . 4570 1 13 no SP P61990 . "RecName: Full=DNA-binding protein 7a; AltName: Full=7 kDa DNA-binding protein a; AltName: Full=Endoribonuclease P2; AltName: Fu" . . . . . 100.00 64 98.39 98.39 5.60e-33 . . . . 4570 1 14 no SP P61991 . "RecName: Full=DNA-binding protein 7a; AltName: Full=7 kDa DNA-binding protein a; AltName: Full=Endoribonuclease P2; AltName: Fu" . . . . . 100.00 64 98.39 98.39 5.60e-33 . . . . 4570 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID SSO7D common 4570 1 F31A variant 4570 1 'Sso7d-F31A mutant' abbreviation 4570 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 . ALA . 4570 1 2 . THR . 4570 1 3 . VAL . 4570 1 4 . LYS . 4570 1 5 . PHE . 4570 1 6 . LYS . 4570 1 7 . TYR . 4570 1 8 . LYS . 4570 1 9 . GLY . 4570 1 10 . GLU . 4570 1 11 . GLU . 4570 1 12 . LYS . 4570 1 13 . GLN . 4570 1 14 . VAL . 4570 1 15 . ASP . 4570 1 16 . ILE . 4570 1 17 . SER . 4570 1 18 . LYS . 4570 1 19 . ILE . 4570 1 20 . LYS . 4570 1 21 . LYS . 4570 1 22 . VAL . 4570 1 23 . TRP . 4570 1 24 . ARG . 4570 1 25 . VAL . 4570 1 26 . GLY . 4570 1 27 . LYS . 4570 1 28 . MET . 4570 1 29 . ILE . 4570 1 30 . SER . 4570 1 31 . ALA . 4570 1 32 . THR . 4570 1 33 . TYR . 4570 1 34 . ASP . 4570 1 35 . GLU . 4570 1 36 . GLY . 4570 1 37 . GLY . 4570 1 38 . GLY . 4570 1 39 . LYS . 4570 1 40 . THR . 4570 1 41 . GLY . 4570 1 42 . ARG . 4570 1 43 . GLY . 4570 1 44 . ALA . 4570 1 45 . VAL . 4570 1 46 . SER . 4570 1 47 . GLU . 4570 1 48 . LYS . 4570 1 49 . ASP . 4570 1 50 . ALA . 4570 1 51 . PRO . 4570 1 52 . LYS . 4570 1 53 . GLU . 4570 1 54 . LEU . 4570 1 55 . LEU . 4570 1 56 . GLN . 4570 1 57 . MET . 4570 1 58 . LEU . 4570 1 59 . GLU . 4570 1 60 . LYS . 4570 1 61 . GLN . 4570 1 62 . LYS . 4570 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 . ALA 1 1 4570 1 . THR 2 2 4570 1 . VAL 3 3 4570 1 . LYS 4 4 4570 1 . PHE 5 5 4570 1 . LYS 6 6 4570 1 . TYR 7 7 4570 1 . LYS 8 8 4570 1 . GLY 9 9 4570 1 . GLU 10 10 4570 1 . GLU 11 11 4570 1 . LYS 12 12 4570 1 . GLN 13 13 4570 1 . VAL 14 14 4570 1 . ASP 15 15 4570 1 . ILE 16 16 4570 1 . SER 17 17 4570 1 . LYS 18 18 4570 1 . ILE 19 19 4570 1 . LYS 20 20 4570 1 . LYS 21 21 4570 1 . VAL 22 22 4570 1 . TRP 23 23 4570 1 . ARG 24 24 4570 1 . VAL 25 25 4570 1 . GLY 26 26 4570 1 . LYS 27 27 4570 1 . MET 28 28 4570 1 . ILE 29 29 4570 1 . SER 30 30 4570 1 . ALA 31 31 4570 1 . THR 32 32 4570 1 . TYR 33 33 4570 1 . ASP 34 34 4570 1 . GLU 35 35 4570 1 . GLY 36 36 4570 1 . GLY 37 37 4570 1 . GLY 38 38 4570 1 . LYS 39 39 4570 1 . THR 40 40 4570 1 . GLY 41 41 4570 1 . ARG 42 42 4570 1 . GLY 43 43 4570 1 . ALA 44 44 4570 1 . VAL 45 45 4570 1 . SER 46 46 4570 1 . GLU 47 47 4570 1 . LYS 48 48 4570 1 . ASP 49 49 4570 1 . ALA 50 50 4570 1 . PRO 51 51 4570 1 . LYS 52 52 4570 1 . GLU 53 53 4570 1 . LEU 54 54 4570 1 . LEU 55 55 4570 1 . GLN 56 56 4570 1 . MET 57 57 4570 1 . LEU 58 58 4570 1 . GLU 59 59 4570 1 . LYS 60 60 4570 1 . GLN 61 61 4570 1 . LYS 62 62 4570 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 4570 _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 $Sso7d-F31A_mutant . 2287 . . 'Sulfolobus solfataricus' 'Sulfolobus solfataricus' . . Archaea . Sulfolobus solfataricus choli . . . . . . . . . . . . . . . . . . . . 4570 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 4570 _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 $Sso7d-F31A_mutant . 'recombinant technology' 'ESCHERICHIA COLI' 'ESCHERICHIA COLI' . . 'ESCHERICHIA COLI' . 'BL21 (DE3) PLYSE' . . . . . . . . . . . . . . . . . . . . . . 4570 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4570 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SSO7D . . . 1 $Sso7d-F31A_mutant . . 2.0 . . mM . . . . 4570 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4570 _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 pD 4.5 0.1 n/a 4570 1 temperature 300 0.1 K 4570 1 stop_ save_ ############################ # Computer software used # ############################ save_software_FELIX _Software.Sf_category software _Software.Sf_framecode software_FELIX _Software.Entry_ID 4570 _Software.ID 1 _Software.Name FELIX _Software.Version 970 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Molecular Simulations Inc.' ; 9685 Scranton Road San Diego CA 92121-2777 USA ; http://www.msi.com/ 4570 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'resonance assignments' 4570 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4570 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4570 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer BRUKER DMX . 500 . . . 4570 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 4570 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4570 1 2 GE-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4570 1 3 GE-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4570 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4570 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4570 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name GE-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4570 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name GE-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4570 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 2 TSP 'methyl deuterium' . . . . ppm 0.00 internal direct . internal cylindrical parallel . . . . . . 4570 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4570 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_alashifts_bmrb.txt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode alashifts_bmrb.txt _Assigned_chem_shift_list.Entry_ID 4570 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY 1 $sample_1 . 4570 1 2 GE-TOCSY 1 $sample_1 . 4570 1 3 GE-NOESY 1 $sample_1 . 4570 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.245 0.01 . 1 . . . . . . . . 4570 1 2 . 1 1 1 1 ALA HB1 H 1 1.482 0.01 . 1 . . . . . . . . 4570 1 3 . 1 1 1 1 ALA HB2 H 1 1.482 0.01 . 1 . . . . . . . . 4570 1 4 . 1 1 1 1 ALA HB3 H 1 1.482 0.01 . 1 . . . . . . . . 4570 1 5 . 1 1 2 2 THR H H 1 8.493 0.01 . 1 . . . . . . . . 4570 1 6 . 1 1 2 2 THR HA H 1 5.027 0.01 . 1 . . . . . . . . 4570 1 7 . 1 1 2 2 THR HB H 1 3.817 0.01 . 1 . . . . . . . . 4570 1 8 . 1 1 3 3 VAL H H 1 8.782 0.01 . 1 . . . . . . . . 4570 1 9 . 1 1 3 3 VAL HA H 1 4.123 0.01 . 1 . . . . . . . . 4570 1 10 . 1 1 3 3 VAL HB H 1 1.430 0.01 . 1 . . . . . . . . 4570 1 11 . 1 1 3 3 VAL HG11 H 1 0.553 0.01 . 2 . . . . . . . . 4570 1 12 . 1 1 3 3 VAL HG12 H 1 0.553 0.01 . 2 . . . . . . . . 4570 1 13 . 1 1 3 3 VAL HG13 H 1 0.553 0.01 . 2 . . . . . . . . 4570 1 14 . 1 1 3 3 VAL HG21 H 1 0.068 0.01 . 2 . . . . . . . . 4570 1 15 . 1 1 3 3 VAL HG22 H 1 0.068 0.01 . 2 . . . . . . . . 4570 1 16 . 1 1 3 3 VAL HG23 H 1 0.068 0.01 . 2 . . . . . . . . 4570 1 17 . 1 1 4 4 LYS H H 1 8.136 0.01 . 1 . . . . . . . . 4570 1 18 . 1 1 4 4 LYS HA H 1 4.689 0.01 . 1 . . . . . . . . 4570 1 19 . 1 1 4 4 LYS HG2 H 1 1.259 0.01 . 2 . . . . . . . . 4570 1 20 . 1 1 4 4 LYS HG3 H 1 1.077 0.01 . 2 . . . . . . . . 4570 1 21 . 1 1 5 5 PHE H H 1 8.516 0.01 . 1 . . . . . . . . 4570 1 22 . 1 1 5 5 PHE HA H 1 4.793 0.01 . 1 . . . . . . . . 4570 1 23 . 1 1 5 5 PHE HB2 H 1 3.070 0.01 . 2 . . . . . . . . 4570 1 24 . 1 1 5 5 PHE HB3 H 1 2.744 0.01 . 2 . . . . . . . . 4570 1 25 . 1 1 5 5 PHE HZ H 1 6.702 0.01 . 1 . . . . . . . . 4570 1 26 . 1 1 5 5 PHE HD1 H 1 6.787 0.01 . 3 . . . . . . . . 4570 1 27 . 1 1 5 5 PHE HE1 H 1 6.688 0.01 . 3 . . . . . . . . 4570 1 28 . 1 1 6 6 LYS H H 1 9.032 0.01 . 1 . . . . . . . . 4570 1 29 . 1 1 6 6 LYS HA H 1 5.333 0.01 . 1 . . . . . . . . 4570 1 30 . 1 1 6 6 LYS HG2 H 1 1.453 0.01 . 2 . . . . . . . . 4570 1 31 . 1 1 6 6 LYS HG3 H 1 1.359 0.01 . 2 . . . . . . . . 4570 1 32 . 1 1 7 7 TYR H H 1 8.842 0.01 . 1 . . . . . . . . 4570 1 33 . 1 1 7 7 TYR HA H 1 4.709 0.01 . 1 . . . . . . . . 4570 1 34 . 1 1 7 7 TYR HB2 H 1 3.361 0.01 . 2 . . . . . . . . 4570 1 35 . 1 1 7 7 TYR HB3 H 1 3.009 0.01 . 2 . . . . . . . . 4570 1 36 . 1 1 7 7 TYR HD1 H 1 7.234 0.01 . 3 . . . . . . . . 4570 1 37 . 1 1 7 7 TYR HE1 H 1 6.874 0.01 . 3 . . . . . . . . 4570 1 38 . 1 1 8 8 LYS H H 1 9.159 0.01 . 1 . . . . . . . . 4570 1 39 . 1 1 8 8 LYS HA H 1 3.698 0.01 . 1 . . . . . . . . 4570 1 40 . 1 1 8 8 LYS HG2 H 1 0.865 0.01 . 2 . . . . . . . . 4570 1 41 . 1 1 8 8 LYS HG3 H 1 0.593 0.01 . 2 . . . . . . . . 4570 1 42 . 1 1 9 9 GLY H H 1 8.564 0.01 . 1 . . . . . . . . 4570 1 43 . 1 1 9 9 GLY HA2 H 1 4.167 0.01 . 2 . . . . . . . . 4570 1 44 . 1 1 9 9 GLY HA3 H 1 3.697 0.01 . 2 . . . . . . . . 4570 1 45 . 1 1 10 10 GLU H H 1 7.983 0.01 . 1 . . . . . . . . 4570 1 46 . 1 1 10 10 GLU HA H 1 4.708 0.01 . 1 . . . . . . . . 4570 1 47 . 1 1 10 10 GLU HB2 H 1 2.241 0.01 . 2 . . . . . . . . 4570 1 48 . 1 1 10 10 GLU HB3 H 1 2.132 0.01 . 2 . . . . . . . . 4570 1 49 . 1 1 11 11 GLU H H 1 8.898 0.01 . 1 . . . . . . . . 4570 1 50 . 1 1 11 11 GLU HA H 1 5.269 0.01 . 1 . . . . . . . . 4570 1 51 . 1 1 11 11 GLU HB2 H 1 2.023 0.01 . 2 . . . . . . . . 4570 1 52 . 1 1 11 11 GLU HB3 H 1 1.916 0.01 . 2 . . . . . . . . 4570 1 53 . 1 1 12 12 LYS H H 1 9.026 0.01 . 1 . . . . . . . . 4570 1 54 . 1 1 12 12 LYS HA H 1 4.618 0.01 . 1 . . . . . . . . 4570 1 55 . 1 1 13 13 GLN H H 1 8.650 0.01 . 1 . . . . . . . . 4570 1 56 . 1 1 13 13 GLN HA H 1 4.848 0.01 . 1 . . . . . . . . 4570 1 57 . 1 1 13 13 GLN HB2 H 1 2.063 0.01 . 2 . . . . . . . . 4570 1 58 . 1 1 13 13 GLN HB3 H 1 1.877 0.01 . 2 . . . . . . . . 4570 1 59 . 1 1 14 14 VAL H H 1 8.927 0.01 . 1 . . . . . . . . 4570 1 60 . 1 1 14 14 VAL HA H 1 4.120 0.01 . 1 . . . . . . . . 4570 1 61 . 1 1 14 14 VAL HB H 1 1.477 0.01 . 1 . . . . . . . . 4570 1 62 . 1 1 14 14 VAL HG11 H 1 0.422 0.01 . 2 . . . . . . . . 4570 1 63 . 1 1 14 14 VAL HG12 H 1 0.422 0.01 . 2 . . . . . . . . 4570 1 64 . 1 1 14 14 VAL HG13 H 1 0.422 0.01 . 2 . . . . . . . . 4570 1 65 . 1 1 14 14 VAL HG21 H 1 0.128 0.01 . 2 . . . . . . . . 4570 1 66 . 1 1 14 14 VAL HG22 H 1 0.128 0.01 . 2 . . . . . . . . 4570 1 67 . 1 1 14 14 VAL HG23 H 1 0.128 0.01 . 2 . . . . . . . . 4570 1 68 . 1 1 15 15 ASP H H 1 8.741 0.01 . 1 . . . . . . . . 4570 1 69 . 1 1 15 15 ASP HA H 1 4.629 0.01 . 1 . . . . . . . . 4570 1 70 . 1 1 15 15 ASP HB2 H 1 2.616 0.01 . 2 . . . . . . . . 4570 1 71 . 1 1 15 15 ASP HB3 H 1 2.594 0.01 . 2 . . . . . . . . 4570 1 72 . 1 1 16 16 ILE H H 1 8.384 0.01 . 1 . . . . . . . . 4570 1 73 . 1 1 16 16 ILE HA H 1 3.775 0.01 . 1 . . . . . . . . 4570 1 74 . 1 1 16 16 ILE HB H 1 1.856 0.01 . 1 . . . . . . . . 4570 1 75 . 1 1 16 16 ILE HG12 H 1 1.460 0.01 . 2 . . . . . . . . 4570 1 76 . 1 1 16 16 ILE HG13 H 1 1.171 0.01 . 2 . . . . . . . . 4570 1 77 . 1 1 16 16 ILE HG21 H 1 0.890 0.01 . 1 . . . . . . . . 4570 1 78 . 1 1 16 16 ILE HG22 H 1 0.890 0.01 . 1 . . . . . . . . 4570 1 79 . 1 1 16 16 ILE HG23 H 1 0.890 0.01 . 1 . . . . . . . . 4570 1 80 . 1 1 16 16 ILE HD11 H 1 0.672 0.01 . 1 . . . . . . . . 4570 1 81 . 1 1 16 16 ILE HD12 H 1 0.672 0.01 . 1 . . . . . . . . 4570 1 82 . 1 1 16 16 ILE HD13 H 1 0.672 0.01 . 1 . . . . . . . . 4570 1 83 . 1 1 17 17 SER H H 1 8.915 0.01 . 1 . . . . . . . . 4570 1 84 . 1 1 17 17 SER HA H 1 4.294 0.01 . 1 . . . . . . . . 4570 1 85 . 1 1 18 18 LYS H H 1 8.118 0.01 . 1 . . . . . . . . 4570 1 86 . 1 1 18 18 LYS HA H 1 4.572 0.01 . 1 . . . . . . . . 4570 1 87 . 1 1 18 18 LYS HB2 H 1 2.470 0.01 . 2 . . . . . . . . 4570 1 88 . 1 1 18 18 LYS HB3 H 1 2.024 0.01 . 2 . . . . . . . . 4570 1 89 . 1 1 18 18 LYS HG2 H 1 1.703 0.01 . 2 . . . . . . . . 4570 1 90 . 1 1 18 18 LYS HG3 H 1 1.504 0.01 . 2 . . . . . . . . 4570 1 91 . 1 1 19 19 ILE H H 1 7.495 0.01 . 1 . . . . . . . . 4570 1 92 . 1 1 19 19 ILE HA H 1 4.043 0.01 . 1 . . . . . . . . 4570 1 93 . 1 1 19 19 ILE HB H 1 2.071 0.01 . 1 . . . . . . . . 4570 1 94 . 1 1 19 19 ILE HG12 H 1 1.725 0.01 . 2 . . . . . . . . 4570 1 95 . 1 1 19 19 ILE HG13 H 1 1.272 0.01 . 2 . . . . . . . . 4570 1 96 . 1 1 19 19 ILE HG21 H 1 0.956 0.01 . 1 . . . . . . . . 4570 1 97 . 1 1 19 19 ILE HG22 H 1 0.956 0.01 . 1 . . . . . . . . 4570 1 98 . 1 1 19 19 ILE HG23 H 1 0.956 0.01 . 1 . . . . . . . . 4570 1 99 . 1 1 19 19 ILE HD11 H 1 0.890 0.01 . 1 . . . . . . . . 4570 1 100 . 1 1 19 19 ILE HD12 H 1 0.890 0.01 . 1 . . . . . . . . 4570 1 101 . 1 1 19 19 ILE HD13 H 1 0.890 0.01 . 1 . . . . . . . . 4570 1 102 . 1 1 20 20 LYS H H 1 9.067 0.01 . 1 . . . . . . . . 4570 1 103 . 1 1 20 20 LYS HA H 1 4.522 0.01 . 1 . . . . . . . . 4570 1 104 . 1 1 21 21 LYS H H 1 7.531 0.01 . 1 . . . . . . . . 4570 1 105 . 1 1 21 21 LYS HA H 1 4.747 0.01 . 1 . . . . . . . . 4570 1 106 . 1 1 22 22 VAL H H 1 8.404 0.01 . 1 . . . . . . . . 4570 1 107 . 1 1 22 22 VAL HA H 1 5.428 0.01 . 1 . . . . . . . . 4570 1 108 . 1 1 22 22 VAL HB H 1 1.896 0.01 . 1 . . . . . . . . 4570 1 109 . 1 1 23 23 TRP H H 1 9.231 0.01 . 1 . . . . . . . . 4570 1 110 . 1 1 23 23 TRP HA H 1 4.960 0.01 . 1 . . . . . . . . 4570 1 111 . 1 1 23 23 TRP HB2 H 1 3.506 0.01 . 2 . . . . . . . . 4570 1 112 . 1 1 23 23 TRP HB3 H 1 3.237 0.01 . 2 . . . . . . . . 4570 1 113 . 1 1 23 23 TRP HD1 H 1 7.012 0.01 . 1 . . . . . . . . 4570 1 114 . 1 1 23 23 TRP HE3 H 1 7.204 0.01 . 1 . . . . . . . . 4570 1 115 . 1 1 23 23 TRP HZ3 H 1 6.907 0.01 . 1 . . . . . . . . 4570 1 116 . 1 1 23 23 TRP HH2 H 1 6.907 0.01 . 1 . . . . . . . . 4570 1 117 . 1 1 23 23 TRP HZ2 H 1 7.363 0.01 . 1 . . . . . . . . 4570 1 118 . 1 1 24 24 ARG H H 1 8.853 0.01 . 1 . . . . . . . . 4570 1 119 . 1 1 24 24 ARG HA H 1 4.942 0.01 . 1 . . . . . . . . 4570 1 120 . 1 1 24 24 ARG HB2 H 1 1.875 0.01 . 2 . . . . . . . . 4570 1 121 . 1 1 24 24 ARG HB3 H 1 1.744 0.01 . 2 . . . . . . . . 4570 1 122 . 1 1 24 24 ARG HG2 H 1 1.625 0.01 . 2 . . . . . . . . 4570 1 123 . 1 1 24 24 ARG HG3 H 1 1.532 0.01 . 2 . . . . . . . . 4570 1 124 . 1 1 24 24 ARG HD2 H 1 3.315 0.01 . 2 . . . . . . . . 4570 1 125 . 1 1 24 24 ARG HD3 H 1 3.236 0.01 . 2 . . . . . . . . 4570 1 126 . 1 1 24 24 ARG HE H 1 7.646 0.01 . 1 . . . . . . . . 4570 1 127 . 1 1 25 25 VAL H H 1 8.681 0.01 . 1 . . . . . . . . 4570 1 128 . 1 1 25 25 VAL HA H 1 4.264 0.01 . 1 . . . . . . . . 4570 1 129 . 1 1 25 25 VAL HB H 1 2.047 0.01 . 1 . . . . . . . . 4570 1 130 . 1 1 25 25 VAL HG11 H 1 1.031 0.01 . 2 . . . . . . . . 4570 1 131 . 1 1 25 25 VAL HG12 H 1 1.031 0.01 . 2 . . . . . . . . 4570 1 132 . 1 1 25 25 VAL HG13 H 1 1.031 0.01 . 2 . . . . . . . . 4570 1 133 . 1 1 25 25 VAL HG21 H 1 0.979 0.01 . 2 . . . . . . . . 4570 1 134 . 1 1 25 25 VAL HG22 H 1 0.979 0.01 . 2 . . . . . . . . 4570 1 135 . 1 1 25 25 VAL HG23 H 1 0.979 0.01 . 2 . . . . . . . . 4570 1 136 . 1 1 26 26 GLY H H 1 9.175 0.01 . 1 . . . . . . . . 4570 1 137 . 1 1 26 26 GLY HA2 H 1 4.036 0.01 . 2 . . . . . . . . 4570 1 138 . 1 1 26 26 GLY HA3 H 1 3.715 0.01 . 2 . . . . . . . . 4570 1 139 . 1 1 27 27 LYS H H 1 8.933 0.01 . 1 . . . . . . . . 4570 1 140 . 1 1 27 27 LYS HA H 1 4.457 0.01 . 1 . . . . . . . . 4570 1 141 . 1 1 28 28 MET H H 1 8.169 0.01 . 1 . . . . . . . . 4570 1 142 . 1 1 28 28 MET HA H 1 5.042 0.01 . 1 . . . . . . . . 4570 1 143 . 1 1 28 28 MET HB2 H 1 2.221 0.01 . 2 . . . . . . . . 4570 1 144 . 1 1 28 28 MET HB3 H 1 1.843 0.01 . 2 . . . . . . . . 4570 1 145 . 1 1 28 28 MET HG2 H 1 2.664 0.01 . 2 . . . . . . . . 4570 1 146 . 1 1 28 28 MET HG3 H 1 2.502 0.01 . 2 . . . . . . . . 4570 1 147 . 1 1 29 29 ILE H H 1 9.285 0.01 . 1 . . . . . . . . 4570 1 148 . 1 1 29 29 ILE HA H 1 4.474 0.01 . 1 . . . . . . . . 4570 1 149 . 1 1 29 29 ILE HB H 1 1.954 0.01 . 1 . . . . . . . . 4570 1 150 . 1 1 29 29 ILE HG12 H 1 1.325 0.01 . 2 . . . . . . . . 4570 1 151 . 1 1 29 29 ILE HG13 H 1 1.100 0.01 . 2 . . . . . . . . 4570 1 152 . 1 1 29 29 ILE HG21 H 1 0.744 0.01 . 1 . . . . . . . . 4570 1 153 . 1 1 29 29 ILE HG22 H 1 0.744 0.01 . 1 . . . . . . . . 4570 1 154 . 1 1 29 29 ILE HG23 H 1 0.744 0.01 . 1 . . . . . . . . 4570 1 155 . 1 1 29 29 ILE HD11 H 1 0.725 0.01 . 1 . . . . . . . . 4570 1 156 . 1 1 29 29 ILE HD12 H 1 0.725 0.01 . 1 . . . . . . . . 4570 1 157 . 1 1 29 29 ILE HD13 H 1 0.725 0.01 . 1 . . . . . . . . 4570 1 158 . 1 1 30 30 SER H H 1 8.808 0.01 . 1 . . . . . . . . 4570 1 159 . 1 1 30 30 SER HA H 1 4.975 0.01 . 1 . . . . . . . . 4570 1 160 . 1 1 30 30 SER HB2 H 1 2.500 0.01 . 2 . . . . . . . . 4570 1 161 . 1 1 30 30 SER HB3 H 1 2.229 0.01 . 2 . . . . . . . . 4570 1 162 . 1 1 31 31 ALA H H 1 8.282 0.01 . 1 . . . . . . . . 4570 1 163 . 1 1 31 31 ALA HA H 1 5.445 0.01 . 1 . . . . . . . . 4570 1 164 . 1 1 31 31 ALA HB1 H 1 1.229 0.01 . 1 . . . . . . . . 4570 1 165 . 1 1 31 31 ALA HB2 H 1 1.229 0.01 . 1 . . . . . . . . 4570 1 166 . 1 1 31 31 ALA HB3 H 1 1.229 0.01 . 1 . . . . . . . . 4570 1 167 . 1 1 32 32 THR H H 1 8.813 0.01 . 1 . . . . . . . . 4570 1 168 . 1 1 32 32 THR HA H 1 5.309 0.01 . 1 . . . . . . . . 4570 1 169 . 1 1 32 32 THR HB H 1 4.153 0.01 . 1 . . . . . . . . 4570 1 170 . 1 1 33 33 TYR H H 1 8.205 0.01 . 1 . . . . . . . . 4570 1 171 . 1 1 33 33 TYR HA H 1 5.342 0.01 . 1 . . . . . . . . 4570 1 172 . 1 1 33 33 TYR HB2 H 1 2.715 0.01 . 2 . . . . . . . . 4570 1 173 . 1 1 33 33 TYR HB3 H 1 2.595 0.01 . 2 . . . . . . . . 4570 1 174 . 1 1 33 33 TYR HD1 H 1 6.291 0.01 . 3 . . . . . . . . 4570 1 175 . 1 1 33 33 TYR HE1 H 1 6.185 0.01 . 3 . . . . . . . . 4570 1 176 . 1 1 34 34 ASP H H 1 8.869 0.01 . 1 . . . . . . . . 4570 1 177 . 1 1 34 34 ASP HA H 1 4.790 0.01 . 1 . . . . . . . . 4570 1 178 . 1 1 34 34 ASP HB2 H 1 2.964 0.01 . 2 . . . . . . . . 4570 1 179 . 1 1 34 34 ASP HB3 H 1 2.689 0.01 . 2 . . . . . . . . 4570 1 180 . 1 1 35 35 GLU H H 1 8.529 0.01 . 1 . . . . . . . . 4570 1 181 . 1 1 35 35 GLU HA H 1 4.563 0.01 . 1 . . . . . . . . 4570 1 182 . 1 1 36 36 GLY H H 1 8.558 0.01 . 1 . . . . . . . . 4570 1 183 . 1 1 36 36 GLY HA2 H 1 4.476 0.01 . 2 . . . . . . . . 4570 1 184 . 1 1 36 36 GLY HA3 H 1 3.855 0.01 . 2 . . . . . . . . 4570 1 185 . 1 1 37 37 GLY H H 1 8.867 0.01 . 1 . . . . . . . . 4570 1 186 . 1 1 38 38 GLY H H 1 9.018 0.01 . 1 . . . . . . . . 4570 1 187 . 1 1 38 38 GLY HA2 H 1 4.173 0.01 . 2 . . . . . . . . 4570 1 188 . 1 1 38 38 GLY HA3 H 1 3.687 0.01 . 2 . . . . . . . . 4570 1 189 . 1 1 39 39 LYS H H 1 7.539 0.01 . 1 . . . . . . . . 4570 1 190 . 1 1 39 39 LYS HA H 1 4.484 0.01 . 1 . . . . . . . . 4570 1 191 . 1 1 40 40 THR H H 1 8.625 0.01 . 1 . . . . . . . . 4570 1 192 . 1 1 40 40 THR HA H 1 4.885 0.01 . 1 . . . . . . . . 4570 1 193 . 1 1 40 40 THR HB H 1 3.921 0.01 . 1 . . . . . . . . 4570 1 194 . 1 1 41 41 GLY H H 1 8.713 0.01 . 1 . . . . . . . . 4570 1 195 . 1 1 41 41 GLY HA2 H 1 4.100 0.01 . 2 . . . . . . . . 4570 1 196 . 1 1 41 41 GLY HA3 H 1 2.706 0.01 . 2 . . . . . . . . 4570 1 197 . 1 1 42 42 ARG H H 1 7.658 0.01 . 1 . . . . . . . . 4570 1 198 . 1 1 42 42 ARG HA H 1 5.075 0.01 . 1 . . . . . . . . 4570 1 199 . 1 1 42 42 ARG HB2 H 1 1.579 0.01 . 2 . . . . . . . . 4570 1 200 . 1 1 42 42 ARG HB3 H 1 1.414 0.01 . 2 . . . . . . . . 4570 1 201 . 1 1 42 42 ARG HG2 H 1 1.325 0.01 . 2 . . . . . . . . 4570 1 202 . 1 1 42 42 ARG HG3 H 1 1.189 0.01 . 2 . . . . . . . . 4570 1 203 . 1 1 42 42 ARG HE H 1 7.115 0.01 . 1 . . . . . . . . 4570 1 204 . 1 1 43 43 GLY H H 1 8.132 0.01 . 1 . . . . . . . . 4570 1 205 . 1 1 43 43 GLY HA2 H 1 4.261 0.01 . 2 . . . . . . . . 4570 1 206 . 1 1 43 43 GLY HA3 H 1 3.442 0.01 . 2 . . . . . . . . 4570 1 207 . 1 1 44 44 ALA H H 1 8.415 0.01 . 1 . . . . . . . . 4570 1 208 . 1 1 44 44 ALA HA H 1 5.792 0.01 . 1 . . . . . . . . 4570 1 209 . 1 1 44 44 ALA HB1 H 1 1.390 0.01 . 1 . . . . . . . . 4570 1 210 . 1 1 44 44 ALA HB2 H 1 1.390 0.01 . 1 . . . . . . . . 4570 1 211 . 1 1 44 44 ALA HB3 H 1 1.390 0.01 . 1 . . . . . . . . 4570 1 212 . 1 1 45 45 VAL H H 1 9.385 0.01 . 1 . . . . . . . . 4570 1 213 . 1 1 45 45 VAL HA H 1 4.712 0.01 . 1 . . . . . . . . 4570 1 214 . 1 1 45 45 VAL HB H 1 2.079 0.01 . 1 . . . . . . . . 4570 1 215 . 1 1 45 45 VAL HG11 H 1 1.007 0.01 . 2 . . . . . . . . 4570 1 216 . 1 1 45 45 VAL HG12 H 1 1.007 0.01 . 2 . . . . . . . . 4570 1 217 . 1 1 45 45 VAL HG13 H 1 1.007 0.01 . 2 . . . . . . . . 4570 1 218 . 1 1 45 45 VAL HG21 H 1 0.745 0.01 . 2 . . . . . . . . 4570 1 219 . 1 1 45 45 VAL HG22 H 1 0.745 0.01 . 2 . . . . . . . . 4570 1 220 . 1 1 45 45 VAL HG23 H 1 0.745 0.01 . 2 . . . . . . . . 4570 1 221 . 1 1 46 46 SER H H 1 9.025 0.01 . 1 . . . . . . . . 4570 1 222 . 1 1 46 46 SER HA H 1 4.911 0.01 . 1 . . . . . . . . 4570 1 223 . 1 1 46 46 SER HB2 H 1 4.152 0.01 . 2 . . . . . . . . 4570 1 224 . 1 1 46 46 SER HB3 H 1 3.972 0.01 . 2 . . . . . . . . 4570 1 225 . 1 1 47 47 GLU H H 1 8.767 0.01 . 1 . . . . . . . . 4570 1 226 . 1 1 47 47 GLU HA H 1 3.862 0.01 . 1 . . . . . . . . 4570 1 227 . 1 1 47 47 GLU HG2 H 1 2.345 0.01 . 2 . . . . . . . . 4570 1 228 . 1 1 47 47 GLU HG3 H 1 2.177 0.01 . 2 . . . . . . . . 4570 1 229 . 1 1 48 48 LYS H H 1 8.077 0.01 . 1 . . . . . . . . 4570 1 230 . 1 1 48 48 LYS HA H 1 4.142 0.01 . 1 . . . . . . . . 4570 1 231 . 1 1 49 49 ASP H H 1 7.531 0.01 . 1 . . . . . . . . 4570 1 232 . 1 1 49 49 ASP HA H 1 4.735 0.01 . 1 . . . . . . . . 4570 1 233 . 1 1 49 49 ASP HB2 H 1 2.888 0.01 . 2 . . . . . . . . 4570 1 234 . 1 1 49 49 ASP HB3 H 1 2.556 0.01 . 2 . . . . . . . . 4570 1 235 . 1 1 50 50 ALA H H 1 7.450 0.01 . 1 . . . . . . . . 4570 1 236 . 1 1 50 50 ALA HA H 1 4.323 0.01 . 1 . . . . . . . . 4570 1 237 . 1 1 50 50 ALA HB1 H 1 1.322 0.01 . 1 . . . . . . . . 4570 1 238 . 1 1 50 50 ALA HB2 H 1 1.322 0.01 . 1 . . . . . . . . 4570 1 239 . 1 1 50 50 ALA HB3 H 1 1.322 0.01 . 1 . . . . . . . . 4570 1 240 . 1 1 51 51 PRO HA H 1 4.716 0.01 . 1 . . . . . . . . 4570 1 241 . 1 1 51 51 PRO HB2 H 1 2.516 0.01 . 2 . . . . . . . . 4570 1 242 . 1 1 51 51 PRO HB3 H 1 2.184 0.01 . 2 . . . . . . . . 4570 1 243 . 1 1 51 51 PRO HG2 H 1 2.228 0.01 . 2 . . . . . . . . 4570 1 244 . 1 1 51 51 PRO HG3 H 1 1.860 0.01 . 2 . . . . . . . . 4570 1 245 . 1 1 51 51 PRO HD2 H 1 4.098 0.01 . 2 . . . . . . . . 4570 1 246 . 1 1 51 51 PRO HD3 H 1 3.387 0.01 . 2 . . . . . . . . 4570 1 247 . 1 1 52 52 LYS H H 1 9.105 0.01 . 1 . . . . . . . . 4570 1 248 . 1 1 52 52 LYS HA H 1 3.923 0.01 . 1 . . . . . . . . 4570 1 249 . 1 1 52 52 LYS HB2 H 1 1.930 0.01 . 2 . . . . . . . . 4570 1 250 . 1 1 52 52 LYS HB3 H 1 1.802 0.01 . 2 . . . . . . . . 4570 1 251 . 1 1 53 53 GLU H H 1 9.846 0.01 . 1 . . . . . . . . 4570 1 252 . 1 1 53 53 GLU HA H 1 3.976 0.01 . 1 . . . . . . . . 4570 1 253 . 1 1 53 53 GLU HB2 H 1 1.899 0.01 . 2 . . . . . . . . 4570 1 254 . 1 1 53 53 GLU HB3 H 1 1.797 0.01 . 2 . . . . . . . . 4570 1 255 . 1 1 53 53 GLU HG2 H 1 2.503 0.01 . 2 . . . . . . . . 4570 1 256 . 1 1 53 53 GLU HG3 H 1 2.274 0.01 . 2 . . . . . . . . 4570 1 257 . 1 1 54 54 LEU H H 1 7.426 0.01 . 1 . . . . . . . . 4570 1 258 . 1 1 54 54 LEU HA H 1 4.312 0.01 . 1 . . . . . . . . 4570 1 259 . 1 1 54 54 LEU HB2 H 1 1.961 0.01 . 2 . . . . . . . . 4570 1 260 . 1 1 54 54 LEU HB3 H 1 1.198 0.01 . 2 . . . . . . . . 4570 1 261 . 1 1 54 54 LEU HG H 1 1.617 0.01 . 1 . . . . . . . . 4570 1 262 . 1 1 54 54 LEU HD11 H 1 1.033 0.01 . 2 . . . . . . . . 4570 1 263 . 1 1 54 54 LEU HD12 H 1 1.033 0.01 . 2 . . . . . . . . 4570 1 264 . 1 1 54 54 LEU HD13 H 1 1.033 0.01 . 2 . . . . . . . . 4570 1 265 . 1 1 54 54 LEU HD21 H 1 0.866 0.01 . 2 . . . . . . . . 4570 1 266 . 1 1 54 54 LEU HD22 H 1 0.866 0.01 . 2 . . . . . . . . 4570 1 267 . 1 1 54 54 LEU HD23 H 1 0.866 0.01 . 2 . . . . . . . . 4570 1 268 . 1 1 55 55 LEU H H 1 7.361 0.01 . 1 . . . . . . . . 4570 1 269 . 1 1 55 55 LEU HA H 1 3.955 0.01 . 1 . . . . . . . . 4570 1 270 . 1 1 55 55 LEU HG H 1 1.582 0.01 . 1 . . . . . . . . 4570 1 271 . 1 1 55 55 LEU HD11 H 1 0.938 0.01 . 2 . . . . . . . . 4570 1 272 . 1 1 55 55 LEU HD12 H 1 0.938 0.01 . 2 . . . . . . . . 4570 1 273 . 1 1 55 55 LEU HD13 H 1 0.938 0.01 . 2 . . . . . . . . 4570 1 274 . 1 1 55 55 LEU HD21 H 1 0.802 0.01 . 2 . . . . . . . . 4570 1 275 . 1 1 55 55 LEU HD22 H 1 0.802 0.01 . 2 . . . . . . . . 4570 1 276 . 1 1 55 55 LEU HD23 H 1 0.802 0.01 . 2 . . . . . . . . 4570 1 277 . 1 1 56 56 GLN H H 1 8.268 0.01 . 1 . . . . . . . . 4570 1 278 . 1 1 56 56 GLN HA H 1 4.092 0.01 . 1 . . . . . . . . 4570 1 279 . 1 1 57 57 MET H H 1 7.437 0.01 . 1 . . . . . . . . 4570 1 280 . 1 1 57 57 MET HA H 1 4.136 0.01 . 1 . . . . . . . . 4570 1 281 . 1 1 57 57 MET HG2 H 1 2.918 0.01 . 2 . . . . . . . . 4570 1 282 . 1 1 57 57 MET HG3 H 1 2.547 0.01 . 2 . . . . . . . . 4570 1 283 . 1 1 58 58 LEU H H 1 7.492 0.01 . 1 . . . . . . . . 4570 1 284 . 1 1 58 58 LEU HA H 1 4.114 0.01 . 1 . . . . . . . . 4570 1 285 . 1 1 58 58 LEU HG H 1 1.701 0.01 . 1 . . . . . . . . 4570 1 286 . 1 1 59 59 GLU H H 1 7.838 0.01 . 1 . . . . . . . . 4570 1 287 . 1 1 59 59 GLU HA H 1 4.239 0.01 . 1 . . . . . . . . 4570 1 288 . 1 1 59 59 GLU HB2 H 1 2.139 0.01 . 2 . . . . . . . . 4570 1 289 . 1 1 59 59 GLU HB3 H 1 2.065 0.01 . 2 . . . . . . . . 4570 1 290 . 1 1 59 59 GLU HG2 H 1 2.416 0.01 . 2 . . . . . . . . 4570 1 291 . 1 1 59 59 GLU HG3 H 1 2.362 0.01 . 2 . . . . . . . . 4570 1 292 . 1 1 60 60 LYS H H 1 7.901 0.01 . 1 . . . . . . . . 4570 1 293 . 1 1 60 60 LYS HA H 1 4.340 0.01 . 1 . . . . . . . . 4570 1 294 . 1 1 60 60 LYS HB2 H 1 1.954 0.01 . 2 . . . . . . . . 4570 1 295 . 1 1 60 60 LYS HB3 H 1 1.862 0.01 . 2 . . . . . . . . 4570 1 296 . 1 1 61 61 GLN H H 1 8.091 0.01 . 1 . . . . . . . . 4570 1 297 . 1 1 61 61 GLN HA H 1 4.378 0.01 . 1 . . . . . . . . 4570 1 298 . 1 1 61 61 GLN HB2 H 1 2.279 0.01 . 2 . . . . . . . . 4570 1 299 . 1 1 61 61 GLN HB3 H 1 2.098 0.01 . 2 . . . . . . . . 4570 1 300 . 1 1 62 62 LYS H H 1 7.953 0.01 . 1 . . . . . . . . 4570 1 301 . 1 1 62 62 LYS HA H 1 4.198 0.01 . 1 . . . . . . . . 4570 1 302 . 1 1 62 62 LYS HB2 H 1 1.867 0.01 . 2 . . . . . . . . 4570 1 303 . 1 1 62 62 LYS HB3 H 1 1.790 0.01 . 2 . . . . . . . . 4570 1 stop_ save_