data_25618 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25618 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments for N-SasA, the N-terminal domain of SasA, from the Thermosynechococcus elongatus BP-1 cyanobacterial species ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-15 _Entry.Accession_date 2015-05-15 _Entry.Last_release_date 2015-07-14 _Entry.Original_release_date 2015-07-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yonggang Chang . . . . 25618 2 Susan Cohen . . . . 25618 3 Connie Phong . . . . 25618 4 William Myers . . . . 25618 5 Yong-Ick Kim . . . . 25618 6 Roger Tseng . . . . 25618 7 Jenny Lin . . . . 25618 8 Li Zhang . . . . 25618 9 Joseph Boyd . . . . 25618 10 Yvonne Lee . . . . 25618 11 Shannon Kang . . . . 25618 12 David Lee . . . . 25618 13 Sheng Li . . . . 25618 14 R. Britt . . . . 25618 15 Michael Rust . . . . 25618 16 Susan Golden . . . . 25618 17 Andy LiWang . . . . 25618 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Andy LiWang group; UC Merced' . 25618 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25618 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 175 25618 '15N chemical shifts' 79 25618 '1H chemical shifts' 79 25618 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 . . 2016-08-24 2015-05-16 update BMRB 'update entry citation' 25618 1 . . 2015-07-14 2015-05-16 original author 'original release' 25618 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25616 'KaiB dimer' 25618 BMRB 25617 'dimeric KaiB bound to CI' 25618 BMRB 25619 'N-SasA bound to CI' 25618 BMRB 25620 'G89A single mutant of dimeric KaiB' 25618 BMRB 25621 'D91R single mutant of dimeric KaiB' 25618 BMRB 25622 'D91R single mutant of dimeric KaiB (thioredoxin-like fold)' 25618 BMRB 25623 'G89A,D91R double mutant of dimeric KaiB' 25618 BMRB 25624 'G89A,D91R double mutant of KaiB' 25618 BMRB 25625 'G89A,D91R double mutant of KaiB bound to CI' 25618 BMRB 25626 'G88A,D90R double mutant of KaiB' 25618 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 25618 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26113641 _Citation.Full_citation . _Citation.Title ; A Protein Fold Switch Joins the Circadian Oscillator to Clock Output in Cyanobacteria ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume 349 _Citation.Journal_issue 6245 _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 324 _Citation.Page_last 328 _Citation.Year 2015 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yonggang Chang . . . . 25618 1 2 Susan Cohen . . . . 25618 1 3 Connie Phong . . . . 25618 1 4 William Myers . . . . 25618 1 5 Yong-Ick Kim . . . . 25618 1 6 Roger Tseng . . . . 25618 1 7 Jenny Lin . . . . 25618 1 8 Li Zhang . . . . 25618 1 9 Joseph Boyd . . . . 25618 1 10 Yvonne Lee . . . . 25618 1 11 Shannon Kang . . . . 25618 1 12 David Lee . . . . 25618 1 13 Sheng Li . . . . 25618 1 14 R. Britt . . . . 25618 1 15 Michael Rust . . . . 25618 1 16 Susan Golden . . . . 25618 1 17 Andy LiWang . . . . 25618 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25618 _Assembly.ID 1 _Assembly.Name N-SasA _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 N-SasA 1 $FTeSasA16107P16AF A . yes native no no . . . 25618 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FTeSasA16107P16AF _Entity.Sf_category entity _Entity.Sf_framecode FTeSasA16107P16AF _Entity.Entry_ID 25618 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FTeSasA16107P16AF _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 ; DYKDDDDKALSLLLFVANRP GDEEETAAIQAHIQQLPSNF SFELKVVPIGEQPYLLEEYK LVATPALIKVRPEPRQTLAG RKLLQKVDYWWPRWQREVAL DYKDDDDK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 ASP . 25618 1 2 2 TYR . 25618 1 3 3 LYS . 25618 1 4 4 ASP . 25618 1 5 5 ASP . 25618 1 6 6 ASP . 25618 1 7 7 ASP . 25618 1 8 8 LYS . 25618 1 9 9 ALA . 25618 1 10 10 LEU . 25618 1 11 11 SER . 25618 1 12 12 LEU . 25618 1 13 13 LEU . 25618 1 14 14 LEU . 25618 1 15 15 PHE . 25618 1 16 16 VAL . 25618 1 17 17 ALA . 25618 1 18 18 ASN . 25618 1 19 19 ARG . 25618 1 20 20 PRO . 25618 1 21 21 GLY . 25618 1 22 22 ASP . 25618 1 23 23 GLU . 25618 1 24 24 GLU . 25618 1 25 25 GLU . 25618 1 26 26 THR . 25618 1 27 27 ALA . 25618 1 28 28 ALA . 25618 1 29 29 ILE . 25618 1 30 30 GLN . 25618 1 31 31 ALA . 25618 1 32 32 HIS . 25618 1 33 33 ILE . 25618 1 34 34 GLN . 25618 1 35 35 GLN . 25618 1 36 36 LEU . 25618 1 37 37 PRO . 25618 1 38 38 SER . 25618 1 39 39 ASN . 25618 1 40 40 PHE . 25618 1 41 41 SER . 25618 1 42 42 PHE . 25618 1 43 43 GLU . 25618 1 44 44 LEU . 25618 1 45 45 LYS . 25618 1 46 46 VAL . 25618 1 47 47 VAL . 25618 1 48 48 PRO . 25618 1 49 49 ILE . 25618 1 50 50 GLY . 25618 1 51 51 GLU . 25618 1 52 52 GLN . 25618 1 53 53 PRO . 25618 1 54 54 TYR . 25618 1 55 55 LEU . 25618 1 56 56 LEU . 25618 1 57 57 GLU . 25618 1 58 58 GLU . 25618 1 59 59 TYR . 25618 1 60 60 LYS . 25618 1 61 61 LEU . 25618 1 62 62 VAL . 25618 1 63 63 ALA . 25618 1 64 64 THR . 25618 1 65 65 PRO . 25618 1 66 66 ALA . 25618 1 67 67 LEU . 25618 1 68 68 ILE . 25618 1 69 69 LYS . 25618 1 70 70 VAL . 25618 1 71 71 ARG . 25618 1 72 72 PRO . 25618 1 73 73 GLU . 25618 1 74 74 PRO . 25618 1 75 75 ARG . 25618 1 76 76 GLN . 25618 1 77 77 THR . 25618 1 78 78 LEU . 25618 1 79 79 ALA . 25618 1 80 80 GLY . 25618 1 81 81 ARG . 25618 1 82 82 LYS . 25618 1 83 83 LEU . 25618 1 84 84 LEU . 25618 1 85 85 GLN . 25618 1 86 86 LYS . 25618 1 87 87 VAL . 25618 1 88 88 ASP . 25618 1 89 89 TYR . 25618 1 90 90 TRP . 25618 1 91 91 TRP . 25618 1 92 92 PRO . 25618 1 93 93 ARG . 25618 1 94 94 TRP . 25618 1 95 95 GLN . 25618 1 96 96 ARG . 25618 1 97 97 GLU . 25618 1 98 98 VAL . 25618 1 99 99 ALA . 25618 1 100 100 LEU . 25618 1 101 101 ASP . 25618 1 102 102 TYR . 25618 1 103 103 LYS . 25618 1 104 104 ASP . 25618 1 105 105 ASP . 25618 1 106 106 ASP . 25618 1 107 107 ASP . 25618 1 108 108 LYS . 25618 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 . ASP 1 1 25618 1 . TYR 2 2 25618 1 . LYS 3 3 25618 1 . ASP 4 4 25618 1 . ASP 5 5 25618 1 . ASP 6 6 25618 1 . ASP 7 7 25618 1 . LYS 8 8 25618 1 . ALA 9 9 25618 1 . LEU 10 10 25618 1 . SER 11 11 25618 1 . LEU 12 12 25618 1 . LEU 13 13 25618 1 . LEU 14 14 25618 1 . PHE 15 15 25618 1 . VAL 16 16 25618 1 . ALA 17 17 25618 1 . ASN 18 18 25618 1 . ARG 19 19 25618 1 . PRO 20 20 25618 1 . GLY 21 21 25618 1 . ASP 22 22 25618 1 . GLU 23 23 25618 1 . GLU 24 24 25618 1 . GLU 25 25 25618 1 . THR 26 26 25618 1 . ALA 27 27 25618 1 . ALA 28 28 25618 1 . ILE 29 29 25618 1 . GLN 30 30 25618 1 . ALA 31 31 25618 1 . HIS 32 32 25618 1 . ILE 33 33 25618 1 . GLN 34 34 25618 1 . GLN 35 35 25618 1 . LEU 36 36 25618 1 . PRO 37 37 25618 1 . SER 38 38 25618 1 . ASN 39 39 25618 1 . PHE 40 40 25618 1 . SER 41 41 25618 1 . PHE 42 42 25618 1 . GLU 43 43 25618 1 . LEU 44 44 25618 1 . LYS 45 45 25618 1 . VAL 46 46 25618 1 . VAL 47 47 25618 1 . PRO 48 48 25618 1 . ILE 49 49 25618 1 . GLY 50 50 25618 1 . GLU 51 51 25618 1 . GLN 52 52 25618 1 . PRO 53 53 25618 1 . TYR 54 54 25618 1 . LEU 55 55 25618 1 . LEU 56 56 25618 1 . GLU 57 57 25618 1 . GLU 58 58 25618 1 . TYR 59 59 25618 1 . LYS 60 60 25618 1 . LEU 61 61 25618 1 . VAL 62 62 25618 1 . ALA 63 63 25618 1 . THR 64 64 25618 1 . PRO 65 65 25618 1 . ALA 66 66 25618 1 . LEU 67 67 25618 1 . ILE 68 68 25618 1 . LYS 69 69 25618 1 . VAL 70 70 25618 1 . ARG 71 71 25618 1 . PRO 72 72 25618 1 . GLU 73 73 25618 1 . PRO 74 74 25618 1 . ARG 75 75 25618 1 . GLN 76 76 25618 1 . THR 77 77 25618 1 . LEU 78 78 25618 1 . ALA 79 79 25618 1 . GLY 80 80 25618 1 . ARG 81 81 25618 1 . LYS 82 82 25618 1 . LEU 83 83 25618 1 . LEU 84 84 25618 1 . GLN 85 85 25618 1 . LYS 86 86 25618 1 . VAL 87 87 25618 1 . ASP 88 88 25618 1 . TYR 89 89 25618 1 . TRP 90 90 25618 1 . TRP 91 91 25618 1 . PRO 92 92 25618 1 . ARG 93 93 25618 1 . TRP 94 94 25618 1 . GLN 95 95 25618 1 . ARG 96 96 25618 1 . GLU 97 97 25618 1 . VAL 98 98 25618 1 . ALA 99 99 25618 1 . LEU 100 100 25618 1 . ASP 101 101 25618 1 . TYR 102 102 25618 1 . LYS 103 103 25618 1 . ASP 104 104 25618 1 . ASP 105 105 25618 1 . ASP 106 106 25618 1 . ASP 107 107 25618 1 . LYS 108 108 25618 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 25618 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FTeSasA16107P16AF . 146786 organism . 'Thermosynechococcus elongatus' cyanobacteria . . Bacteria . Thermosynechococcus elongatus . . . . . . . . . . . . . 25618 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 25618 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FTeSasA16107P16AF . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-28b . . . 25618 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25618 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Concentration: [N15,C13]-FLAG-TeSasA-16-107-P16A-FLAG (450 uM); Buffer: 5 mM Tris, 50 mM NaCl, pH 7.0, 10 uM DSS, 0.02% NaN3, 95% H2O/5% D2O, 0.5X Protease Inhibitor Cocktail; Volume: 350 uL; Tube: shaped tube ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 N-SasA '[U-99% 13C; U-98% 15N]' . . 1 $FTeSasA16107P16AF . . 450 . . uM . . . . 25618 1 2 'Protease Inhibitor Cocktail' 'natural abundance' . . . . . . 450 . . uM . . . . 25618 1 3 Tris 'natural abundance' . . . . . . 5 . . mM . . . . 25618 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 25618 1 5 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 25618 1 6 NaNa3 'natural abundance' . . . . . . 0.02 . . % . . . . 25618 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25618 1 8 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25618 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 25618 _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' 0.05 . M 25618 1 pH 7.0 . pH 25618 1 pressure 1 . atm 25618 1 temperature 273 . K 25618 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25618 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25618 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25618 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25618 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25618 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25618 2 stop_ save_ save_Mars _Software.Sf_category software _Software.Sf_framecode Mars _Software.Entry_ID 25618 _Software.ID 3 _Software.Name Mars _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Young-Sang Jung and Markus Zweckstetter' . . 25618 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25618 3 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 25618 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Bruker 600 MHz AVANCE III spectrometer equipped with a TCI cryoprobe and z-axis pulsed-field gradient capability' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 25618 _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 Avance . 600 'Bruker 600 MHz AVANCE III spectrometer equipped with a TCI cryoprobe and z-axis pulsed-field gradient capability' . . 25618 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 25618 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25618 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25618 1 3 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25618 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25618 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25618 1 H 1 DSS 'methyl carbons' . . . . MHz 601.129948 internal direct 1.0 . . . . . 25618 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25618 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25618 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25618 1 2 '3D HNCACB' . . . 25618 1 3 '3D HN(CO)CACB' . . . 25618 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 8 8 LYS CA C 13 54.910 . . 1 . . . . 8 K CA . 25618 1 2 . 1 1 8 8 LYS CB C 13 32.510 . . 1 . . . . 8 K CB . 25618 1 3 . 1 1 9 9 ALA H H 1 8.115 . . 1 . . . . 9 A HN . 25618 1 4 . 1 1 9 9 ALA CA C 13 53.680 . . 1 . . . . 9 A CA . 25618 1 5 . 1 1 9 9 ALA CB C 13 19.890 . . 1 . . . . 9 A CB . 25618 1 6 . 1 1 9 9 ALA N N 15 124.500 . . 1 . . . . 9 A N . 25618 1 7 . 1 1 10 10 LEU H H 1 7.402 . . 1 . . . . 10 L HN . 25618 1 8 . 1 1 10 10 LEU CA C 13 53.580 . . 1 . . . . 10 L CA . 25618 1 9 . 1 1 10 10 LEU CB C 13 44.990 . . 1 . . . . 10 L CB . 25618 1 10 . 1 1 10 10 LEU N N 15 117.000 . . 1 . . . . 10 L N . 25618 1 11 . 1 1 11 11 SER H H 1 8.478 . . 1 . . . . 11 S HN . 25618 1 12 . 1 1 11 11 SER CA C 13 57.550 . . 1 . . . . 11 S CA . 25618 1 13 . 1 1 11 11 SER CB C 13 64.620 . . 1 . . . . 11 S CB . 25618 1 14 . 1 1 11 11 SER N N 15 120.200 . . 1 . . . . 11 S N . 25618 1 15 . 1 1 12 12 LEU H H 1 8.808 . . 1 . . . . 12 L HN . 25618 1 16 . 1 1 12 12 LEU CA C 13 53.160 . . 1 . . . . 12 L CA . 25618 1 17 . 1 1 12 12 LEU CB C 13 46.340 . . 1 . . . . 12 L CB . 25618 1 18 . 1 1 12 12 LEU N N 15 126.800 . . 1 . . . . 12 L N . 25618 1 19 . 1 1 13 13 LEU H H 1 9.323 . . 1 . . . . 13 L HN . 25618 1 20 . 1 1 13 13 LEU CA C 13 53.210 . . 1 . . . . 13 L CA . 25618 1 21 . 1 1 13 13 LEU CB C 13 45.970 . . 1 . . . . 13 L CB . 25618 1 22 . 1 1 13 13 LEU N N 15 124.500 . . 1 . . . . 13 L N . 25618 1 23 . 1 1 14 14 LEU H H 1 9.010 . . 1 . . . . 14 L HN . 25618 1 24 . 1 1 14 14 LEU CA C 13 53.050 . . 1 . . . . 14 L CA . 25618 1 25 . 1 1 14 14 LEU CB C 13 44.690 . . 1 . . . . 14 L CB . 25618 1 26 . 1 1 14 14 LEU N N 15 125.200 . . 1 . . . . 14 L N . 25618 1 27 . 1 1 15 15 PHE H H 1 9.686 . . 1 . . . . 15 F HN . 25618 1 28 . 1 1 15 15 PHE CA C 13 56.970 . . 1 . . . . 15 F CA . 25618 1 29 . 1 1 15 15 PHE CB C 13 40.910 . . 1 . . . . 15 F CB . 25618 1 30 . 1 1 15 15 PHE N N 15 127.900 . . 1 . . . . 15 F N . 25618 1 31 . 1 1 16 16 VAL H H 1 7.956 . . 1 . . . . 16 V HN . 25618 1 32 . 1 1 16 16 VAL CA C 13 58.840 . . 1 . . . . 16 V CA . 25618 1 33 . 1 1 16 16 VAL CB C 13 35.650 . . 1 . . . . 16 V CB . 25618 1 34 . 1 1 16 16 VAL N N 15 113.900 . . 1 . . . . 16 V N . 25618 1 35 . 1 1 17 17 ALA H H 1 9.196 . . 1 . . . . 17 A HN . 25618 1 36 . 1 1 17 17 ALA CA C 13 51.880 . . 1 . . . . 17 A CA . 25618 1 37 . 1 1 17 17 ALA CB C 13 19.550 . . 1 . . . . 17 A CB . 25618 1 38 . 1 1 17 17 ALA N N 15 125.800 . . 1 . . . . 17 A N . 25618 1 39 . 1 1 18 18 ASN H H 1 8.289 . . 1 . . . . 18 N HN . 25618 1 40 . 1 1 18 18 ASN CA C 13 52.890 . . 1 . . . . 18 N CA . 25618 1 41 . 1 1 18 18 ASN CB C 13 38.590 . . 1 . . . . 18 N CB . 25618 1 42 . 1 1 18 18 ASN N N 15 117.100 . . 1 . . . . 18 N N . 25618 1 43 . 1 1 19 19 ARG H H 1 8.537 . . 1 . . . . 19 R HN . 25618 1 44 . 1 1 19 19 ARG CA C 13 54.450 . . 1 . . . . 19 R CA . 25618 1 45 . 1 1 19 19 ARG CB C 13 29.100 . . 1 . . . . 19 R CB . 25618 1 46 . 1 1 19 19 ARG N N 15 121.800 . . 1 . . . . 19 R N . 25618 1 47 . 1 1 20 20 PRO CA C 13 64.890 . . 1 . . . . 20 P CA . 25618 1 48 . 1 1 20 20 PRO CB C 13 31.430 . . 1 . . . . 20 P CB . 25618 1 49 . 1 1 21 21 GLY H H 1 9.086 . . 1 . . . . 21 G HN . 25618 1 50 . 1 1 21 21 GLY CA C 13 45.730 . . 1 . . . . 21 G CA . 25618 1 51 . 1 1 21 21 GLY N N 15 113.200 . . 1 . . . . 21 G N . 25618 1 52 . 1 1 22 22 ASP H H 1 8.253 . . 1 . . . . 22 D HN . 25618 1 53 . 1 1 22 22 ASP CA C 13 56.030 . . 1 . . . . 22 D CA . 25618 1 54 . 1 1 22 22 ASP CB C 13 41.070 . . 1 . . . . 22 D CB . 25618 1 55 . 1 1 22 22 ASP N N 15 121.600 . . 1 . . . . 22 D N . 25618 1 56 . 1 1 23 23 GLU H H 1 8.902 . . 1 . . . . 23 E HN . 25618 1 57 . 1 1 23 23 GLU CA C 13 60.130 . . 1 . . . . 23 E CA . 25618 1 58 . 1 1 23 23 GLU CB C 13 29.110 . . 1 . . . . 23 E CB . 25618 1 59 . 1 1 23 23 GLU N N 15 121.700 . . 1 . . . . 23 E N . 25618 1 60 . 1 1 24 24 GLU H H 1 8.542 . . 1 . . . . 24 E HN . 25618 1 61 . 1 1 24 24 GLU CA C 13 59.730 . . 1 . . . . 24 E CA . 25618 1 62 . 1 1 24 24 GLU CB C 13 29.190 . . 1 . . . . 24 E CB . 25618 1 63 . 1 1 24 24 GLU N N 15 120.600 . . 1 . . . . 24 E N . 25618 1 64 . 1 1 25 25 GLU H H 1 8.082 . . 1 . . . . 25 E HN . 25618 1 65 . 1 1 25 25 GLU CA C 13 59.370 . . 1 . . . . 25 E CA . 25618 1 66 . 1 1 25 25 GLU CB C 13 29.880 . . 1 . . . . 25 E CB . 25618 1 67 . 1 1 25 25 GLU N N 15 122.400 . . 1 . . . . 25 E N . 25618 1 68 . 1 1 26 26 THR H H 1 8.474 . . 1 . . . . 26 T HN . 25618 1 69 . 1 1 26 26 THR CA C 13 67.210 . . 1 . . . . 26 T CA . 25618 1 70 . 1 1 26 26 THR CB C 13 68.310 . . 1 . . . . 26 T CB . 25618 1 71 . 1 1 26 26 THR N N 15 117.200 . . 1 . . . . 26 T N . 25618 1 72 . 1 1 27 27 ALA H H 1 8.004 . . 1 . . . . 27 A HN . 25618 1 73 . 1 1 27 27 ALA CA C 13 55.020 . . 1 . . . . 27 A CA . 25618 1 74 . 1 1 27 27 ALA CB C 13 18.040 . . 1 . . . . 27 A CB . 25618 1 75 . 1 1 27 27 ALA N N 15 122.700 . . 1 . . . . 27 A N . 25618 1 76 . 1 1 28 28 ALA H H 1 7.994 . . 1 . . . . 28 A HN . 25618 1 77 . 1 1 28 28 ALA CA C 13 55.030 . . 1 . . . . 28 A CA . 25618 1 78 . 1 1 28 28 ALA CB C 13 18.140 . . 1 . . . . 28 A CB . 25618 1 79 . 1 1 28 28 ALA N N 15 122.000 . . 1 . . . . 28 A N . 25618 1 80 . 1 1 29 29 ILE H H 1 8.423 . . 1 . . . . 29 I HN . 25618 1 81 . 1 1 29 29 ILE CA C 13 65.650 . . 1 . . . . 29 I CA . 25618 1 82 . 1 1 29 29 ILE CB C 13 38.420 . . 1 . . . . 29 I CB . 25618 1 83 . 1 1 29 29 ILE N N 15 120.900 . . 1 . . . . 29 I N . 25618 1 84 . 1 1 30 30 GLN H H 1 8.130 . . 1 . . . . 30 Q HN . 25618 1 85 . 1 1 30 30 GLN CA C 13 60.310 . . 1 . . . . 30 Q CA . 25618 1 86 . 1 1 30 30 GLN CB C 13 29.560 . . 1 . . . . 30 Q CB . 25618 1 87 . 1 1 30 30 GLN N N 15 117.800 . . 1 . . . . 30 Q N . 25618 1 88 . 1 1 31 31 ALA H H 1 8.215 . . 1 . . . . 31 A HN . 25618 1 89 . 1 1 31 31 ALA CA C 13 54.870 . . 1 . . . . 31 A CA . 25618 1 90 . 1 1 31 31 ALA CB C 13 18.090 . . 1 . . . . 31 A CB . 25618 1 91 . 1 1 31 31 ALA N N 15 119.700 . . 1 . . . . 31 A N . 25618 1 92 . 1 1 32 32 HIS H H 1 7.926 . . 1 . . . . 32 H HN . 25618 1 93 . 1 1 32 32 HIS CA C 13 59.620 . . 1 . . . . 32 H CA . 25618 1 94 . 1 1 32 32 HIS CB C 13 30.540 . . 1 . . . . 32 H CB . 25618 1 95 . 1 1 32 32 HIS N N 15 116.500 . . 1 . . . . 32 H N . 25618 1 96 . 1 1 33 33 ILE H H 1 7.936 . . 1 . . . . 33 I HN . 25618 1 97 . 1 1 33 33 ILE CA C 13 64.870 . . 1 . . . . 33 I CA . 25618 1 98 . 1 1 33 33 ILE CB C 13 37.770 . . 1 . . . . 33 I CB . 25618 1 99 . 1 1 33 33 ILE N N 15 117.300 . . 1 . . . . 33 I N . 25618 1 100 . 1 1 34 34 GLN H H 1 8.017 . . 1 . . . . 34 Q HN . 25618 1 101 . 1 1 34 34 GLN CA C 13 58.340 . . 1 . . . . 34 Q CA . 25618 1 102 . 1 1 34 34 GLN CB C 13 28.570 . . 1 . . . . 34 Q CB . 25618 1 103 . 1 1 34 34 GLN N N 15 115.200 . . 1 . . . . 34 Q N . 25618 1 104 . 1 1 35 35 GLN H H 1 7.113 . . 1 . . . . 35 Q HN . 25618 1 105 . 1 1 35 35 GLN CA C 13 54.940 . . 1 . . . . 35 Q CA . 25618 1 106 . 1 1 35 35 GLN CB C 13 29.150 . . 1 . . . . 35 Q CB . 25618 1 107 . 1 1 35 35 GLN N N 15 113.800 . . 1 . . . . 35 Q N . 25618 1 108 . 1 1 36 36 LEU H H 1 7.070 . . 1 . . . . 36 L HN . 25618 1 109 . 1 1 36 36 LEU CA C 13 53.450 . . 1 . . . . 36 L CA . 25618 1 110 . 1 1 36 36 LEU CB C 13 38.940 . . 1 . . . . 36 L CB . 25618 1 111 . 1 1 36 36 LEU N N 15 124.300 . . 1 . . . . 36 L N . 25618 1 112 . 1 1 37 37 PRO CA C 13 63.230 . . 1 . . . . 37 P CA . 25618 1 113 . 1 1 37 37 PRO CB C 13 31.650 . . 1 . . . . 37 P CB . 25618 1 114 . 1 1 38 38 SER H H 1 8.628 . . 1 . . . . 38 S HN . 25618 1 115 . 1 1 38 38 SER CA C 13 57.180 . . 1 . . . . 38 S CA . 25618 1 116 . 1 1 38 38 SER CB C 13 65.460 . . 1 . . . . 38 S CB . 25618 1 117 . 1 1 38 38 SER N N 15 116.900 . . 1 . . . . 38 S N . 25618 1 118 . 1 1 39 39 ASN H H 1 8.707 . . 1 . . . . 39 N HN . 25618 1 119 . 1 1 39 39 ASN CA C 13 53.710 . . 1 . . . . 39 N CA . 25618 1 120 . 1 1 39 39 ASN CB C 13 39.130 . . 1 . . . . 39 N CB . 25618 1 121 . 1 1 39 39 ASN N N 15 124.700 . . 1 . . . . 39 N N . 25618 1 122 . 1 1 40 40 PHE H H 1 7.878 . . 1 . . . . 40 F HN . 25618 1 123 . 1 1 40 40 PHE CA C 13 55.740 . . 1 . . . . 40 F CA . 25618 1 124 . 1 1 40 40 PHE CB C 13 41.890 . . 1 . . . . 40 F CB . 25618 1 125 . 1 1 40 40 PHE N N 15 116.300 . . 1 . . . . 40 F N . 25618 1 126 . 1 1 41 41 SER H H 1 9.012 . . 1 . . . . 41 S HN . 25618 1 127 . 1 1 41 41 SER CA C 13 58.550 . . 1 . . . . 41 S CA . 25618 1 128 . 1 1 41 41 SER CB C 13 63.950 . . 1 . . . . 41 S CB . 25618 1 129 . 1 1 41 41 SER N N 15 118.500 . . 1 . . . . 41 S N . 25618 1 130 . 1 1 42 42 PHE H H 1 8.239 . . 1 . . . . 42 F HN . 25618 1 131 . 1 1 42 42 PHE CA C 13 55.280 . . 1 . . . . 42 F CA . 25618 1 132 . 1 1 42 42 PHE CB C 13 43.580 . . 1 . . . . 42 F CB . 25618 1 133 . 1 1 42 42 PHE N N 15 117.300 . . 1 . . . . 42 F N . 25618 1 134 . 1 1 43 43 GLU H H 1 8.501 . . 1 . . . . 43 E HN . 25618 1 135 . 1 1 43 43 GLU CA C 13 54.390 . . 1 . . . . 43 E CA . 25618 1 136 . 1 1 43 43 GLU CB C 13 33.090 . . 1 . . . . 43 E CB . 25618 1 137 . 1 1 43 43 GLU N N 15 120.100 . . 1 . . . . 43 E N . 25618 1 138 . 1 1 44 44 LEU H H 1 8.748 . . 1 . . . . 44 L HN . 25618 1 139 . 1 1 44 44 LEU CA C 13 54.220 . . 1 . . . . 44 L CA . 25618 1 140 . 1 1 44 44 LEU CB C 13 44.670 . . 1 . . . . 44 L CB . 25618 1 141 . 1 1 44 44 LEU N N 15 127.100 . . 1 . . . . 44 L N . 25618 1 142 . 1 1 45 45 LYS H H 1 8.426 . . 1 . . . . 45 K HN . 25618 1 143 . 1 1 45 45 LYS CA C 13 54.600 . . 1 . . . . 45 K CA . 25618 1 144 . 1 1 45 45 LYS CB C 13 34.660 . . 1 . . . . 45 K CB . 25618 1 145 . 1 1 45 45 LYS N N 15 128.200 . . 1 . . . . 45 K N . 25618 1 146 . 1 1 46 46 VAL H H 1 8.712 . . 1 . . . . 46 V HN . 25618 1 147 . 1 1 46 46 VAL CA C 13 62.230 . . 1 . . . . 46 V CA . 25618 1 148 . 1 1 46 46 VAL CB C 13 32.090 . . 1 . . . . 46 V CB . 25618 1 149 . 1 1 46 46 VAL N N 15 126.300 . . 1 . . . . 46 V N . 25618 1 150 . 1 1 47 47 VAL H H 1 9.295 . . 1 . . . . 47 V HN . 25618 1 151 . 1 1 47 47 VAL CA C 13 59.490 . . 1 . . . . 47 V CA . 25618 1 152 . 1 1 47 47 VAL CB C 13 33.500 . . 1 . . . . 47 V CB . 25618 1 153 . 1 1 47 47 VAL N N 15 131.400 . . 1 . . . . 47 V N . 25618 1 154 . 1 1 48 48 PRO CA C 13 61.380 . . 1 . . . . 48 P CA . 25618 1 155 . 1 1 48 48 PRO CB C 13 31.680 . . 1 . . . . 48 P CB . 25618 1 156 . 1 1 49 49 ILE H H 1 8.834 . . 1 . . . . 49 I HN . 25618 1 157 . 1 1 49 49 ILE CA C 13 62.170 . . 1 . . . . 49 I CA . 25618 1 158 . 1 1 49 49 ILE CB C 13 38.760 . . 1 . . . . 49 I CB . 25618 1 159 . 1 1 49 49 ILE N N 15 122.100 . . 1 . . . . 49 I N . 25618 1 160 . 1 1 50 50 GLY H H 1 8.625 . . 1 . . . . 50 G HN . 25618 1 161 . 1 1 50 50 GLY CA C 13 46.180 . . 1 . . . . 50 G CA . 25618 1 162 . 1 1 50 50 GLY N N 15 110.100 . . 1 . . . . 50 G N . 25618 1 163 . 1 1 51 51 GLU H H 1 8.073 . . 1 . . . . 51 E HN . 25618 1 164 . 1 1 51 51 GLU CA C 13 56.530 . . 1 . . . . 51 E CA . 25618 1 165 . 1 1 51 51 GLU CB C 13 30.440 . . 1 . . . . 51 E CB . 25618 1 166 . 1 1 51 51 GLU N N 15 118.400 . . 1 . . . . 51 E N . 25618 1 167 . 1 1 52 52 GLN H H 1 7.667 . . 1 . . . . 52 Q HN . 25618 1 168 . 1 1 52 52 GLN N N 15 117.500 . . 1 . . . . 52 Q N . 25618 1 169 . 1 1 53 53 PRO CA C 13 65.150 . . 1 . . . . 53 P CA . 25618 1 170 . 1 1 53 53 PRO CB C 13 31.340 . . 1 . . . . 53 P CB . 25618 1 171 . 1 1 54 54 TYR H H 1 7.637 . . 1 . . . . 54 Y HN . 25618 1 172 . 1 1 54 54 TYR CA C 13 58.710 . . 1 . . . . 54 Y CA . 25618 1 173 . 1 1 54 54 TYR CB C 13 37.190 . . 1 . . . . 54 Y CB . 25618 1 174 . 1 1 54 54 TYR N N 15 117.000 . . 1 . . . . 54 Y N . 25618 1 175 . 1 1 55 55 LEU H H 1 7.641 . . 1 . . . . 55 L HN . 25618 1 176 . 1 1 55 55 LEU CA C 13 57.060 . . 1 . . . . 55 L CA . 25618 1 177 . 1 1 55 55 LEU CB C 13 42.370 . . 1 . . . . 55 L CB . 25618 1 178 . 1 1 55 55 LEU N N 15 121.800 . . 1 . . . . 55 L N . 25618 1 179 . 1 1 56 56 LEU CB C 13 41.270 . . 1 . . . . 56 L CB . 25618 1 180 . 1 1 57 57 GLU H H 1 7.564 . . 1 . . . . 57 E HN . 25618 1 181 . 1 1 57 57 GLU CA C 13 58.340 . . 1 . . . . 57 E CA . 25618 1 182 . 1 1 57 57 GLU CB C 13 29.560 . . 1 . . . . 57 E CB . 25618 1 183 . 1 1 57 57 GLU N N 15 117.800 . . 1 . . . . 57 E N . 25618 1 184 . 1 1 58 58 GLU H H 1 8.000 . . 1 . . . . 58 E HN . 25618 1 185 . 1 1 58 58 GLU CA C 13 58.720 . . 1 . . . . 58 E CA . 25618 1 186 . 1 1 58 58 GLU CB C 13 29.670 . . 1 . . . . 58 E CB . 25618 1 187 . 1 1 58 58 GLU N N 15 120.200 . . 1 . . . . 58 E N . 25618 1 188 . 1 1 59 59 TYR H H 1 7.579 . . 1 . . . . 59 Y HN . 25618 1 189 . 1 1 59 59 TYR CA C 13 58.440 . . 1 . . . . 59 Y CA . 25618 1 190 . 1 1 59 59 TYR CB C 13 38.030 . . 1 . . . . 59 Y CB . 25618 1 191 . 1 1 59 59 TYR N N 15 114.700 . . 1 . . . . 59 Y N . 25618 1 192 . 1 1 60 60 LYS H H 1 7.664 . . 1 . . . . 60 K HN . 25618 1 193 . 1 1 60 60 LYS CA C 13 56.580 . . 1 . . . . 60 K CA . 25618 1 194 . 1 1 60 60 LYS CB C 13 29.530 . . 1 . . . . 60 K CB . 25618 1 195 . 1 1 60 60 LYS N N 15 118.400 . . 1 . . . . 60 K N . 25618 1 196 . 1 1 61 61 LEU H H 1 7.978 . . 1 . . . . 61 L HN . 25618 1 197 . 1 1 61 61 LEU CA C 13 54.270 . . 1 . . . . 61 L CA . 25618 1 198 . 1 1 61 61 LEU CB C 13 43.380 . . 1 . . . . 61 L CB . 25618 1 199 . 1 1 61 61 LEU N N 15 119.000 . . 1 . . . . 61 L N . 25618 1 200 . 1 1 62 62 VAL H H 1 8.370 . . 1 . . . . 62 V HN . 25618 1 201 . 1 1 62 62 VAL CA C 13 62.150 . . 1 . . . . 62 V CA . 25618 1 202 . 1 1 62 62 VAL CB C 13 32.880 . . 1 . . . . 62 V CB . 25618 1 203 . 1 1 62 62 VAL N N 15 117.600 . . 1 . . . . 62 V N . 25618 1 204 . 1 1 63 63 ALA H H 1 7.662 . . 1 . . . . 63 A HN . 25618 1 205 . 1 1 63 63 ALA CA C 13 51.580 . . 1 . . . . 63 A CA . 25618 1 206 . 1 1 63 63 ALA CB C 13 21.610 . . 1 . . . . 63 A CB . 25618 1 207 . 1 1 63 63 ALA N N 15 123.100 . . 1 . . . . 63 A N . 25618 1 208 . 1 1 64 64 THR H H 1 7.709 . . 1 . . . . 64 T HN . 25618 1 209 . 1 1 64 64 THR CA C 13 58.500 . . 1 . . . . 64 T CA . 25618 1 210 . 1 1 64 64 THR CB C 13 69.430 . . 1 . . . . 64 T CB . 25618 1 211 . 1 1 64 64 THR N N 15 106.800 . . 1 . . . . 64 T N . 25618 1 212 . 1 1 65 65 PRO CA C 13 62.090 . . 1 . . . . 65 P CA . 25618 1 213 . 1 1 65 65 PRO CB C 13 35.030 . . 1 . . . . 65 P CB . 25618 1 214 . 1 1 66 66 ALA H H 1 8.784 . . 1 . . . . 66 A HN . 25618 1 215 . 1 1 66 66 ALA CA C 13 51.370 . . 1 . . . . 66 A CA . 25618 1 216 . 1 1 66 66 ALA CB C 13 23.910 . . 1 . . . . 66 A CB . 25618 1 217 . 1 1 66 66 ALA N N 15 122.100 . . 1 . . . . 66 A N . 25618 1 218 . 1 1 67 67 LEU H H 1 9.608 . . 1 . . . . 67 L HN . 25618 1 219 . 1 1 67 67 LEU CA C 13 53.050 . . 1 . . . . 67 L CA . 25618 1 220 . 1 1 67 67 LEU CB C 13 46.950 . . 1 . . . . 67 L CB . 25618 1 221 . 1 1 67 67 LEU N N 15 125.300 . . 1 . . . . 67 L N . 25618 1 222 . 1 1 68 68 ILE H H 1 9.892 . . 1 . . . . 68 I HN . 25618 1 223 . 1 1 68 68 ILE CA C 13 59.590 . . 1 . . . . 68 I CA . 25618 1 224 . 1 1 68 68 ILE CB C 13 40.360 . . 1 . . . . 68 I CB . 25618 1 225 . 1 1 68 68 ILE N N 15 126.000 . . 1 . . . . 68 I N . 25618 1 226 . 1 1 69 69 LYS H H 1 8.948 . . 1 . . . . 69 K HN . 25618 1 227 . 1 1 69 69 LYS CA C 13 55.740 . . 1 . . . . 69 K CA . 25618 1 228 . 1 1 69 69 LYS CB C 13 31.590 . . 1 . . . . 69 K CB . 25618 1 229 . 1 1 69 69 LYS N N 15 130.000 . . 1 . . . . 69 K N . 25618 1 230 . 1 1 70 70 VAL H H 1 8.325 . . 1 . . . . 70 V HN . 25618 1 231 . 1 1 70 70 VAL CA C 13 62.910 . . 1 . . . . 70 V CA . 25618 1 232 . 1 1 70 70 VAL CB C 13 33.110 . . 1 . . . . 70 V CB . 25618 1 233 . 1 1 70 70 VAL N N 15 123.000 . . 1 . . . . 70 V N . 25618 1 234 . 1 1 71 71 ARG H H 1 7.432 . . 1 . . . . 71 R HN . 25618 1 235 . 1 1 71 71 ARG CA C 13 53.800 . . 1 . . . . 71 R CA . 25618 1 236 . 1 1 71 71 ARG CB C 13 34.170 . . 1 . . . . 71 R CB . 25618 1 237 . 1 1 71 71 ARG N N 15 118.200 . . 1 . . . . 71 R N . 25618 1 238 . 1 1 72 72 PRO CA C 13 62.240 . . 1 . . . . 72 P CA . 25618 1 239 . 1 1 72 72 PRO CB C 13 34.090 . . 1 . . . . 72 P CB . 25618 1 240 . 1 1 73 73 GLU H H 1 8.572 . . 1 . . . . 73 E HN . 25618 1 241 . 1 1 73 73 GLU CA C 13 56.160 . . 1 . . . . 73 E CA . 25618 1 242 . 1 1 73 73 GLU CB C 13 28.750 . . 1 . . . . 73 E CB . 25618 1 243 . 1 1 73 73 GLU N N 15 120.800 . . 1 . . . . 73 E N . 25618 1 244 . 1 1 74 74 PRO CA C 13 61.320 . . 1 . . . . 74 P CA . 25618 1 245 . 1 1 74 74 PRO CB C 13 34.680 . . 1 . . . . 74 P CB . 25618 1 246 . 1 1 75 75 ARG H H 1 8.406 . . 1 . . . . 75 R HN . 25618 1 247 . 1 1 75 75 ARG CA C 13 56.440 . . 1 . . . . 75 R CA . 25618 1 248 . 1 1 75 75 ARG CB C 13 31.120 . . 1 . . . . 75 R CB . 25618 1 249 . 1 1 75 75 ARG N N 15 122.000 . . 1 . . . . 75 R N . 25618 1 250 . 1 1 76 76 GLN H H 1 8.019 . . 1 . . . . 76 Q HN . 25618 1 251 . 1 1 76 76 GLN CB C 13 31.130 . . 1 . . . . 76 Q CB . 25618 1 252 . 1 1 76 76 GLN N N 15 123.000 . . 1 . . . . 76 Q N . 25618 1 253 . 1 1 77 77 THR CA C 13 62.200 . . 1 . . . . 77 T CA . 25618 1 254 . 1 1 77 77 THR CB C 13 70.220 . . 1 . . . . 77 T CB . 25618 1 255 . 1 1 78 78 LEU H H 1 9.593 . . 1 . . . . 78 L HN . 25618 1 256 . 1 1 78 78 LEU CA C 13 53.550 . . 1 . . . . 78 L CA . 25618 1 257 . 1 1 78 78 LEU CB C 13 44.200 . . 1 . . . . 78 L CB . 25618 1 258 . 1 1 78 78 LEU N N 15 128.900 . . 1 . . . . 78 L N . 25618 1 259 . 1 1 79 79 ALA H H 1 8.648 . . 1 . . . . 79 A HN . 25618 1 260 . 1 1 79 79 ALA CA C 13 51.810 . . 1 . . . . 79 A CA . 25618 1 261 . 1 1 79 79 ALA CB C 13 23.520 . . 1 . . . . 79 A CB . 25618 1 262 . 1 1 79 79 ALA N N 15 123.800 . . 1 . . . . 79 A N . 25618 1 263 . 1 1 80 80 GLY H H 1 8.620 . . 1 . . . . 80 G HN . 25618 1 264 . 1 1 80 80 GLY CA C 13 44.790 . . 1 . . . . 80 G CA . 25618 1 265 . 1 1 80 80 GLY N N 15 106.400 . . 1 . . . . 80 G N . 25618 1 266 . 1 1 81 81 ARG H H 1 8.588 . . 1 . . . . 81 R HN . 25618 1 267 . 1 1 81 81 ARG N N 15 119.500 . . 1 . . . . 81 R N . 25618 1 268 . 1 1 82 82 LYS CA C 13 55.600 . . 1 . . . . 82 K CA . 25618 1 269 . 1 1 82 82 LYS CB C 13 30.240 . . 1 . . . . 82 K CB . 25618 1 270 . 1 1 83 83 LEU H H 1 7.495 . . 1 . . . . 83 L HN . 25618 1 271 . 1 1 83 83 LEU CA C 13 59.880 . . 1 . . . . 83 L CA . 25618 1 272 . 1 1 83 83 LEU CB C 13 42.060 . . 1 . . . . 83 L CB . 25618 1 273 . 1 1 83 83 LEU N N 15 119.900 . . 1 . . . . 83 L N . 25618 1 274 . 1 1 84 84 LEU H H 1 8.711 . . 1 . . . . 84 L HN . 25618 1 275 . 1 1 84 84 LEU CA C 13 58.420 . . 1 . . . . 84 L CA . 25618 1 276 . 1 1 84 84 LEU CB C 13 40.130 . . 1 . . . . 84 L CB . 25618 1 277 . 1 1 84 84 LEU N N 15 115.800 . . 1 . . . . 84 L N . 25618 1 278 . 1 1 85 85 GLN H H 1 7.574 . . 1 . . . . 85 Q HN . 25618 1 279 . 1 1 85 85 GLN CA C 13 59.650 . . 1 . . . . 85 Q CA . 25618 1 280 . 1 1 85 85 GLN CB C 13 28.380 . . 1 . . . . 85 Q CB . 25618 1 281 . 1 1 85 85 GLN N N 15 118.100 . . 1 . . . . 85 Q N . 25618 1 282 . 1 1 86 86 LYS CA C 13 59.980 . . 1 . . . . 86 K CA . 25618 1 283 . 1 1 86 86 LYS CB C 13 33.330 . . 1 . . . . 86 K CB . 25618 1 284 . 1 1 87 87 VAL H H 1 8.819 . . 1 . . . . 87 V HN . 25618 1 285 . 1 1 87 87 VAL CA C 13 67.190 . . 1 . . . . 87 V CA . 25618 1 286 . 1 1 87 87 VAL CB C 13 31.450 . . 1 . . . . 87 V CB . 25618 1 287 . 1 1 87 87 VAL N N 15 121.500 . . 1 . . . . 87 V N . 25618 1 288 . 1 1 88 88 ASP H H 1 8.119 . . 1 . . . . 88 D HN . 25618 1 289 . 1 1 88 88 ASP CA C 13 57.460 . . 1 . . . . 88 D CA . 25618 1 290 . 1 1 88 88 ASP CB C 13 39.880 . . 1 . . . . 88 D CB . 25618 1 291 . 1 1 88 88 ASP N N 15 119.600 . . 1 . . . . 88 D N . 25618 1 292 . 1 1 89 89 TYR H H 1 7.503 . . 1 . . . . 89 Y HN . 25618 1 293 . 1 1 89 89 TYR CA C 13 61.240 . . 1 . . . . 89 Y CA . 25618 1 294 . 1 1 89 89 TYR CB C 13 38.580 . . 1 . . . . 89 Y CB . 25618 1 295 . 1 1 89 89 TYR N N 15 119.100 . . 1 . . . . 89 Y N . 25618 1 296 . 1 1 90 90 TRP H H 1 8.213 . . 1 . . . . 90 W HN . 25618 1 297 . 1 1 90 90 TRP CA C 13 59.840 . . 1 . . . . 90 W CA . 25618 1 298 . 1 1 90 90 TRP CB C 13 28.710 . . 1 . . . . 90 W CB . 25618 1 299 . 1 1 90 90 TRP N N 15 117.600 . . 1 . . . . 90 W N . 25618 1 300 . 1 1 91 91 TRP H H 1 9.105 . . 1 . . . . 91 W HN . 25618 1 301 . 1 1 91 91 TRP CA C 13 63.250 . . 1 . . . . 91 W CA . 25618 1 302 . 1 1 91 91 TRP CB C 13 26.030 . . 1 . . . . 91 W CB . 25618 1 303 . 1 1 91 91 TRP N N 15 121.400 . . 1 . . . . 91 W N . 25618 1 304 . 1 1 92 92 PRO CA C 13 65.640 . . 1 . . . . 92 P CA . 25618 1 305 . 1 1 92 92 PRO CB C 13 30.970 . . 1 . . . . 92 P CB . 25618 1 306 . 1 1 93 93 ARG H H 1 6.904 . . 1 . . . . 93 R HN . 25618 1 307 . 1 1 93 93 ARG CA C 13 59.190 . . 1 . . . . 93 R CA . 25618 1 308 . 1 1 93 93 ARG CB C 13 28.790 . . 1 . . . . 93 R CB . 25618 1 309 . 1 1 93 93 ARG N N 15 119.000 . . 1 . . . . 93 R N . 25618 1 310 . 1 1 94 94 TRP H H 1 8.771 . . 1 . . . . 94 W HN . 25618 1 311 . 1 1 94 94 TRP CA C 13 57.820 . . 1 . . . . 94 W CA . 25618 1 312 . 1 1 94 94 TRP CB C 13 28.480 . . 1 . . . . 94 W CB . 25618 1 313 . 1 1 94 94 TRP N N 15 122.600 . . 1 . . . . 94 W N . 25618 1 314 . 1 1 95 95 GLN H H 1 7.992 . . 1 . . . . 95 Q HN . 25618 1 315 . 1 1 95 95 GLN CA C 13 58.360 . . 1 . . . . 95 Q CA . 25618 1 316 . 1 1 95 95 GLN CB C 13 28.680 . . 1 . . . . 95 Q CB . 25618 1 317 . 1 1 95 95 GLN N N 15 115.100 . . 1 . . . . 95 Q N . 25618 1 318 . 1 1 96 96 ARG H H 1 7.344 . . 1 . . . . 96 R HN . 25618 1 319 . 1 1 96 96 ARG CA C 13 58.380 . . 1 . . . . 96 R CA . 25618 1 320 . 1 1 96 96 ARG CB C 13 29.780 . . 1 . . . . 96 R CB . 25618 1 321 . 1 1 96 96 ARG N N 15 118.100 . . 1 . . . . 96 R N . 25618 1 322 . 1 1 97 97 GLU H H 1 8.095 . . 1 . . . . 97 E HN . 25618 1 323 . 1 1 97 97 GLU CA C 13 58.980 . . 1 . . . . 97 E CA . 25618 1 324 . 1 1 97 97 GLU CB C 13 30.120 . . 1 . . . . 97 E CB . 25618 1 325 . 1 1 97 97 GLU N N 15 119.100 . . 1 . . . . 97 E N . 25618 1 326 . 1 1 99 99 ALA H H 1 7.545 . . 1 . . . . 99 A HN . 25618 1 327 . 1 1 99 99 ALA CA C 13 53.380 . . 1 . . . . 99 A CA . 25618 1 328 . 1 1 99 99 ALA CB C 13 19.160 . . 1 . . . . 99 A CB . 25618 1 329 . 1 1 99 99 ALA N N 15 122.400 . . 1 . . . . 99 A N . 25618 1 330 . 1 1 100 100 LEU H H 1 7.898 . . 1 . . . . 100 L HN . 25618 1 331 . 1 1 100 100 LEU CA C 13 56.320 . . 1 . . . . 100 L CA . 25618 1 332 . 1 1 100 100 LEU CB C 13 41.810 . . 1 . . . . 100 L CB . 25618 1 333 . 1 1 100 100 LEU N N 15 118.600 . . 1 . . . . 100 L N . 25618 1 stop_ save_