data_50553 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50553 _Entry.Title ; 15N relaxation measurements of an FG Nucleoporin in crowded conditions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-09 _Entry.Accession_date 2020-11-09 _Entry.Last_release_date 2020-11-09 _Entry.Original_release_date 2020-11-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Loren Hough . . . 0000-0002-1104-0126 50553 2 Laura Maguire . . . . 50553 3 Kathryn Wall . . . . 50553 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Colorado, Boulder' . 50553 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_T1_relaxation 2 50553 heteronucl_T2_relaxation 2 50553 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 203 50553 'T2 relaxation values' 215 50553 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 . . 2021-05-03 . original BMRB . 50553 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25182 FSFG-K 50553 BMRB 25184 FG-N 50553 BMRB 25185 FG-N-6His 50553 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50553 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Aggregation of an FG nucleoporin under crowded conditions ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Laura Maguire . . . . 50553 1 2 Kathryn Wall . . . . 50553 1 3 Loren Hough . . . . 50553 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Nuclear Pore Complex' 50553 1 'Transport factor' 50553 1 crowding 50553 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50553 _Assembly.ID 1 _Assembly.Name FSFG-K-6His _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity_1 . . yes native no no . . . 50553 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50553 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MDNKTTNTTPSFSFGAKSDE NKAGATSKPAFSFGAKPEEK KDDNSSKPAFSFGAKSNEDK QDGTAKPAFSFGAKPAEKNN NETSKPAFSFGAKSDEKKDG DASKPAFSFGAKPDENKASA TSKPALEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; First residue M and LEHHHHHH are from the tag. Actual sequence starts from D274-A397. ; _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 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Transport Factor' 50553 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 . MET . 50553 1 2 . ASP . 50553 1 3 . ASN . 50553 1 4 . LYS . 50553 1 5 . THR . 50553 1 6 . THR . 50553 1 7 . ASN . 50553 1 8 . THR . 50553 1 9 . THR . 50553 1 10 . PRO . 50553 1 11 . SER . 50553 1 12 . PHE . 50553 1 13 . SER . 50553 1 14 . PHE . 50553 1 15 . GLY . 50553 1 16 . ALA . 50553 1 17 . LYS . 50553 1 18 . SER . 50553 1 19 . ASP . 50553 1 20 . GLU . 50553 1 21 . ASN . 50553 1 22 . LYS . 50553 1 23 . ALA . 50553 1 24 . GLY . 50553 1 25 . ALA . 50553 1 26 . THR . 50553 1 27 . SER . 50553 1 28 . LYS . 50553 1 29 . PRO . 50553 1 30 . ALA . 50553 1 31 . PHE . 50553 1 32 . SER . 50553 1 33 . PHE . 50553 1 34 . GLY . 50553 1 35 . ALA . 50553 1 36 . LYS . 50553 1 37 . PRO . 50553 1 38 . GLU . 50553 1 39 . GLU . 50553 1 40 . LYS . 50553 1 41 . LYS . 50553 1 42 . ASP . 50553 1 43 . ASP . 50553 1 44 . ASN . 50553 1 45 . SER . 50553 1 46 . SER . 50553 1 47 . LYS . 50553 1 48 . PRO . 50553 1 49 . ALA . 50553 1 50 . PHE . 50553 1 51 . SER . 50553 1 52 . PHE . 50553 1 53 . GLY . 50553 1 54 . ALA . 50553 1 55 . LYS . 50553 1 56 . SER . 50553 1 57 . ASN . 50553 1 58 . GLU . 50553 1 59 . ASP . 50553 1 60 . LYS . 50553 1 61 . GLN . 50553 1 62 . ASP . 50553 1 63 . GLY . 50553 1 64 . THR . 50553 1 65 . ALA . 50553 1 66 . LYS . 50553 1 67 . PRO . 50553 1 68 . ALA . 50553 1 69 . PHE . 50553 1 70 . SER . 50553 1 71 . PHE . 50553 1 72 . GLY . 50553 1 73 . ALA . 50553 1 74 . LYS . 50553 1 75 . PRO . 50553 1 76 . ALA . 50553 1 77 . GLU . 50553 1 78 . LYS . 50553 1 79 . ASN . 50553 1 80 . ASN . 50553 1 81 . ASN . 50553 1 82 . GLU . 50553 1 83 . THR . 50553 1 84 . SER . 50553 1 85 . LYS . 50553 1 86 . PRO . 50553 1 87 . ALA . 50553 1 88 . PHE . 50553 1 89 . SER . 50553 1 90 . PHE . 50553 1 91 . GLY . 50553 1 92 . ALA . 50553 1 93 . LYS . 50553 1 94 . SER . 50553 1 95 . ASP . 50553 1 96 . GLU . 50553 1 97 . LYS . 50553 1 98 . LYS . 50553 1 99 . ASP . 50553 1 100 . GLY . 50553 1 101 . ASP . 50553 1 102 . ALA . 50553 1 103 . SER . 50553 1 104 . LYS . 50553 1 105 . PRO . 50553 1 106 . ALA . 50553 1 107 . PHE . 50553 1 108 . SER . 50553 1 109 . PHE . 50553 1 110 . GLY . 50553 1 111 . ALA . 50553 1 112 . LYS . 50553 1 113 . PRO . 50553 1 114 . ASP . 50553 1 115 . GLU . 50553 1 116 . ASN . 50553 1 117 . LYS . 50553 1 118 . ALA . 50553 1 119 . SER . 50553 1 120 . ALA . 50553 1 121 . THR . 50553 1 122 . SER . 50553 1 123 . LYS . 50553 1 124 . PRO . 50553 1 125 . ALA . 50553 1 126 . LEU . 50553 1 127 . GLU . 50553 1 128 . HIS . 50553 1 129 . HIS . 50553 1 130 . HIS . 50553 1 131 . HIS . 50553 1 132 . HIS . 50553 1 133 . HIS . 50553 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 50553 1 . ASP 2 2 50553 1 . ASN 3 3 50553 1 . LYS 4 4 50553 1 . THR 5 5 50553 1 . THR 6 6 50553 1 . ASN 7 7 50553 1 . THR 8 8 50553 1 . THR 9 9 50553 1 . PRO 10 10 50553 1 . SER 11 11 50553 1 . PHE 12 12 50553 1 . SER 13 13 50553 1 . PHE 14 14 50553 1 . GLY 15 15 50553 1 . ALA 16 16 50553 1 . LYS 17 17 50553 1 . SER 18 18 50553 1 . ASP 19 19 50553 1 . GLU 20 20 50553 1 . ASN 21 21 50553 1 . LYS 22 22 50553 1 . ALA 23 23 50553 1 . GLY 24 24 50553 1 . ALA 25 25 50553 1 . THR 26 26 50553 1 . SER 27 27 50553 1 . LYS 28 28 50553 1 . PRO 29 29 50553 1 . ALA 30 30 50553 1 . PHE 31 31 50553 1 . SER 32 32 50553 1 . PHE 33 33 50553 1 . GLY 34 34 50553 1 . ALA 35 35 50553 1 . LYS 36 36 50553 1 . PRO 37 37 50553 1 . GLU 38 38 50553 1 . GLU 39 39 50553 1 . LYS 40 40 50553 1 . LYS 41 41 50553 1 . ASP 42 42 50553 1 . ASP 43 43 50553 1 . ASN 44 44 50553 1 . SER 45 45 50553 1 . SER 46 46 50553 1 . LYS 47 47 50553 1 . PRO 48 48 50553 1 . ALA 49 49 50553 1 . PHE 50 50 50553 1 . SER 51 51 50553 1 . PHE 52 52 50553 1 . GLY 53 53 50553 1 . ALA 54 54 50553 1 . LYS 55 55 50553 1 . SER 56 56 50553 1 . ASN 57 57 50553 1 . GLU 58 58 50553 1 . ASP 59 59 50553 1 . LYS 60 60 50553 1 . GLN 61 61 50553 1 . ASP 62 62 50553 1 . GLY 63 63 50553 1 . THR 64 64 50553 1 . ALA 65 65 50553 1 . LYS 66 66 50553 1 . PRO 67 67 50553 1 . ALA 68 68 50553 1 . PHE 69 69 50553 1 . SER 70 70 50553 1 . PHE 71 71 50553 1 . GLY 72 72 50553 1 . ALA 73 73 50553 1 . LYS 74 74 50553 1 . PRO 75 75 50553 1 . ALA 76 76 50553 1 . GLU 77 77 50553 1 . LYS 78 78 50553 1 . ASN 79 79 50553 1 . ASN 80 80 50553 1 . ASN 81 81 50553 1 . GLU 82 82 50553 1 . THR 83 83 50553 1 . SER 84 84 50553 1 . LYS 85 85 50553 1 . PRO 86 86 50553 1 . ALA 87 87 50553 1 . PHE 88 88 50553 1 . SER 89 89 50553 1 . PHE 90 90 50553 1 . GLY 91 91 50553 1 . ALA 92 92 50553 1 . LYS 93 93 50553 1 . SER 94 94 50553 1 . ASP 95 95 50553 1 . GLU 96 96 50553 1 . LYS 97 97 50553 1 . LYS 98 98 50553 1 . ASP 99 99 50553 1 . GLY 100 100 50553 1 . ASP 101 101 50553 1 . ALA 102 102 50553 1 . SER 103 103 50553 1 . LYS 104 104 50553 1 . PRO 105 105 50553 1 . ALA 106 106 50553 1 . PHE 107 107 50553 1 . SER 108 108 50553 1 . PHE 109 109 50553 1 . GLY 110 110 50553 1 . ALA 111 111 50553 1 . LYS 112 112 50553 1 . PRO 113 113 50553 1 . ASP 114 114 50553 1 . GLU 115 115 50553 1 . ASN 116 116 50553 1 . LYS 117 117 50553 1 . ALA 118 118 50553 1 . SER 119 119 50553 1 . ALA 120 120 50553 1 . THR 121 121 50553 1 . SER 122 122 50553 1 . LYS 123 123 50553 1 . PRO 124 124 50553 1 . ALA 125 125 50553 1 . LEU 126 126 50553 1 . GLU 127 127 50553 1 . HIS 128 128 50553 1 . HIS 129 129 50553 1 . HIS 130 130 50553 1 . HIS 131 131 50553 1 . HIS 132 132 50553 1 . HIS 133 133 50553 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50553 _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 $entity_1 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 50553 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50553 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) Gold Cells' . . plasmid . . pET24a . . . 50553 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50553 _Sample.ID 1 _Sample.Name PEG _Sample.Type solution _Sample.Sub_type . _Sample.Details ; NMR assignment done in buffer: 20mM HEPES, 150mM KCl, 2mM MgCl2; pH 6.5 with 13% w/v of either PEG or PVP ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FSFG-K-6His '[U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 50553 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50553 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50553 1 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50553 1 5 KCL 'natural abundance' . . . . . . 150 . . mM . . . . 50553 1 6 MgCl2 'natural abundance' . . . . . . 2 . . mM . . . . 50553 1 7 PEG 'natural abundance' . . . . . . 13 . . '% w/v' . . . . 50553 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50553 _Sample.ID 2 _Sample.Name PVP _Sample.Type solution _Sample.Sub_type . _Sample.Details ; NMR assignment done in buffer: 20mM HEPES, 150mM KCl, 2mM MgCl2; pH 6.5 with 13% w/v of either PEG or PVP ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FSFG-K-6His '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 50553 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50553 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50553 2 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50553 2 5 KCL 'natural abundance' . . . . . . 150 . . mM . . . . 50553 2 6 MgCl2 'natural abundance' . . . . . . 2 . . mM . . . . 50553 2 7 PVP 'natural abundance' . . . . . . 13 . . '% w/v' . . . . 50553 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50553 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Base conditions' _Sample_condition_list.Details '20mM HEPES, 150mM KCl, 2mM MgCl2; pH 6.5' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 50553 1 pH 6.5 . pH 50553 1 pressure 1 . atm 50553 1 temperature 298 . K 50553 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50553 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'NMR relaxation time constant' . 50553 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50553 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Inova 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50553 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50553 1 2 'T1/R1 relaxation' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50553 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 50553 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 15N _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 'T1/R1 relaxation' . . . 50553 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 50553 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 ASN N N 15 0.00355 -3.07E-13 . . . . . 50553 1 2 . 1 1 4 4 LYS N N 15 0.95968 0.5662 . . . . . 50553 1 3 . 1 1 6 6 THR N N 15 0.17341 -0.1175 . . . . . 50553 1 4 . 1 1 7 7 ASN N N 15 1.70741 -8.78162 . . . . . 50553 1 5 . 1 1 8 8 THR N N 15 0.22263 0.25593 . . . . . 50553 1 6 . 1 1 9 9 THR N N 15 0.14692 0.08195 . . . . . 50553 1 7 . 1 1 11 11 SER N N 15 1.34094 -1.80856 . . . . . 50553 1 8 . 1 1 12 12 PHE N N 15 0.93127 0.45069 . . . . . 50553 1 9 . 1 1 13 13 SER N N 15 1.11429 1.56462 . . . . . 50553 1 10 . 1 1 14 14 PHE N N 15 6.3397 -2.13658 . . . . . 50553 1 11 . 1 1 15 15 GLY N N 15 0.98644 0.53065 . . . . . 50553 1 12 . 1 1 16 16 ALA N N 15 0.81022 0.35117 . . . . . 50553 1 13 . 1 1 17 17 LYS N N 15 0.63098 0.31935 . . . . . 50553 1 14 . 1 1 18 18 SER N N 15 1.09291 -0.99793 . . . . . 50553 1 15 . 1 1 19 19 ASP N N 15 0.53976 0.2461 . . . . . 50553 1 16 . 1 1 20 20 GLU N N 15 1.0805 0.96588 . . . . . 50553 1 17 . 1 1 21 21 ASN N N 15 0.24412 0.14985 . . . . . 50553 1 18 . 1 1 22 22 LYS N N 15 0.93127 0.45069 . . . . . 50553 1 19 . 1 1 23 23 ALA N N 15 1.05765 0.57478 . . . . . 50553 1 20 . 1 1 24 24 GLY N N 15 0.96739 -4.19578 . . . . . 50553 1 21 . 1 1 25 25 ALA N N 15 0.78181 0.33327 . . . . . 50553 1 22 . 1 1 26 26 THR N N 15 0.00384 -1.24E-12 . . . . . 50553 1 23 . 1 1 27 27 SER N N 15 0.00248 -1.26E-18 . . . . . 50553 1 24 . 1 1 28 28 LYS N N 15 0.9452 0.46529 . . . . . 50553 1 25 . 1 1 30 30 ALA N N 15 0.89089 0.43384 . . . . . 50553 1 26 . 1 1 31 31 PHE N N 15 0.83665 0.3842 . . . . . 50553 1 27 . 1 1 32 32 SER N N 15 1.02248 1.22161 . . . . . 50553 1 28 . 1 1 33 33 PHE N N 15 6.3397 -2.13658 . . . . . 50553 1 29 . 1 1 34 34 GLY N N 15 0.98644 0.53065 . . . . . 50553 1 30 . 1 1 35 35 ALA N N 15 0.88244 0.4092 . . . . . 50553 1 31 . 1 1 36 36 LYS N N 15 0.90941 0.46719 . . . . . 50553 1 32 . 1 1 38 38 GLU N N 15 0.90649 0.50501 . . . . . 50553 1 33 . 1 1 39 39 GLU N N 15 0.86108 0.40171 . . . . . 50553 1 34 . 1 1 40 40 LYS N N 15 0.89447 0.40946 . . . . . 50553 1 35 . 1 1 41 41 LYS N N 15 0.90794 0.46058 . . . . . 50553 1 36 . 1 1 42 42 ASP N N 15 0.61496 0.05225 . . . . . 50553 1 37 . 1 1 43 43 ASP N N 15 1.0436 0.78949 . . . . . 50553 1 38 . 1 1 44 44 ASN N N 15 0.24412 0.14985 . . . . . 50553 1 39 . 1 1 45 45 SER N N 15 1.34094 -1.80856 . . . . . 50553 1 40 . 1 1 46 46 SER N N 15 0.05444 0.10938 . . . . . 50553 1 41 . 1 1 47 47 LYS N N 15 0.78181 0.33327 . . . . . 50553 1 42 . 1 1 49 49 ALA N N 15 0.89089 0.43384 . . . . . 50553 1 43 . 1 1 50 50 PHE N N 15 0.83665 0.3842 . . . . . 50553 1 44 . 1 1 51 51 SER N N 15 1.02248 1.22161 . . . . . 50553 1 45 . 1 1 52 52 PHE N N 15 6.3397 -2.13658 . . . . . 50553 1 46 . 1 1 53 53 GLY N N 15 0.98644 0.53065 . . . . . 50553 1 47 . 1 1 54 54 ALA N N 15 0.81022 0.35117 . . . . . 50553 1 48 . 1 1 55 55 LYS N N 15 0.89205 0.465 . . . . . 50553 1 49 . 1 1 56 56 SER N N 15 1.09291 -0.99793 . . . . . 50553 1 50 . 1 1 58 58 GLU N N 15 0.89205 0.465 . . . . . 50553 1 51 . 1 1 59 59 ASP N N 15 0.8822 0.47783 . . . . . 50553 1 52 . 1 1 60 60 LYS N N 15 0.77753 0.73114 . . . . . 50553 1 53 . 1 1 61 61 GLN N N 15 2.83134 -1.65325 . . . . . 50553 1 54 . 1 1 62 62 ASP N N 15 1.41977 0.92777 . . . . . 50553 1 55 . 1 1 63 63 GLY N N 15 0.31651 0.20905 . . . . . 50553 1 56 . 1 1 64 64 THR N N 15 0.76496 0.29825 . . . . . 50553 1 57 . 1 1 65 65 ALA N N 15 0.93016 0.62555 . . . . . 50553 1 58 . 1 1 66 66 LYS N N 15 0.86345 0.37298 . . . . . 50553 1 59 . 1 1 68 68 ALA N N 15 0.89089 0.43384 . . . . . 50553 1 60 . 1 1 69 69 PHE N N 15 0.83665 0.3842 . . . . . 50553 1 61 . 1 1 70 70 SER N N 15 1.02248 1.22161 . . . . . 50553 1 62 . 1 1 71 71 PHE N N 15 6.3397 -2.13658 . . . . . 50553 1 63 . 1 1 72 72 GLY N N 15 0.98644 0.53065 . . . . . 50553 1 64 . 1 1 73 73 ALA N N 15 0.88244 0.4092 . . . . . 50553 1 65 . 1 1 74 74 LYS N N 15 0.90941 0.46719 . . . . . 50553 1 66 . 1 1 78 78 LYS N N 15 1.26142 0.89055 . . . . . 50553 1 67 . 1 1 80 80 ASN N N 15 0.63853 0.70234 . . . . . 50553 1 68 . 1 1 81 81 ASN N N 15 0.37877 -1.73136 . . . . . 50553 1 69 . 1 1 82 82 GLU N N 15 0.63274 0.32006 . . . . . 50553 1 70 . 1 1 83 83 THR N N 15 0.22263 0.25593 . . . . . 50553 1 71 . 1 1 84 84 SER N N 15 0.46721 0.30279 . . . . . 50553 1 72 . 1 1 85 85 LYS N N 15 0.79114 0.31408 . . . . . 50553 1 73 . 1 1 87 87 ALA N N 15 0.89089 0.43384 . . . . . 50553 1 74 . 1 1 88 88 PHE N N 15 0.83665 0.3842 . . . . . 50553 1 75 . 1 1 89 89 SER N N 15 1.02248 1.22161 . . . . . 50553 1 76 . 1 1 90 90 PHE N N 15 6.3397 -2.13658 . . . . . 50553 1 77 . 1 1 91 91 GLY N N 15 0.98644 0.53065 . . . . . 50553 1 78 . 1 1 92 92 ALA N N 15 0.81022 0.35117 . . . . . 50553 1 79 . 1 1 93 93 LYS N N 15 0.63098 0.31935 . . . . . 50553 1 80 . 1 1 94 94 SER N N 15 1.09291 -0.99793 . . . . . 50553 1 81 . 1 1 95 95 ASP N N 15 0.53794 0.24871 . . . . . 50553 1 82 . 1 1 96 96 GLU N N 15 0.85693 0.53731 . . . . . 50553 1 83 . 1 1 97 97 LYS N N 15 0.72263 0.29585 . . . . . 50553 1 84 . 1 1 98 98 LYS N N 15 0.51588 0.22302 . . . . . 50553 1 85 . 1 1 99 99 ASP N N 15 0.95968 0.5662 . . . . . 50553 1 86 . 1 1 100 100 GLY N N 15 1.07831 0.81879 . . . . . 50553 1 87 . 1 1 101 101 ASP N N 15 0.77635 1.76721 . . . . . 50553 1 88 . 1 1 102 102 ALA N N 15 1.05765 0.57478 . . . . . 50553 1 89 . 1 1 103 103 SER N N 15 -53.40217 -1.00942 . . . . . 50553 1 90 . 1 1 104 104 LYS N N 15 0.88244 0.4092 . . . . . 50553 1 91 . 1 1 106 106 ALA N N 15 0.89089 0.43384 . . . . . 50553 1 92 . 1 1 107 107 PHE N N 15 0.83665 0.3842 . . . . . 50553 1 93 . 1 1 108 108 SER N N 15 1.02248 1.22161 . . . . . 50553 1 94 . 1 1 109 109 PHE N N 15 6.3397 -2.13658 . . . . . 50553 1 95 . 1 1 110 110 GLY N N 15 0.98644 0.53065 . . . . . 50553 1 96 . 1 1 111 111 ALA N N 15 0.88244 0.4092 . . . . . 50553 1 97 . 1 1 112 112 LYS N N 15 0.90941 0.46719 . . . . . 50553 1 98 . 1 1 114 114 ASP N N 15 0.72315 0.40708 . . . . . 50553 1 99 . 1 1 115 115 GLU N N 15 1.0436 0.78949 . . . . . 50553 1 100 . 1 1 116 116 ASN N N 15 0.32202 -16.78836 . . . . . 50553 1 101 . 1 1 117 117 LYS N N 15 0.93127 0.45069 . . . . . 50553 1 102 . 1 1 122 122 SER N N 15 0.00248 -1.26E-18 . . . . . 50553 1 103 . 1 1 123 123 LYS N N 15 0.9452 0.46529 . . . . . 50553 1 stop_ save_ save_heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Entry_ID 50553 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name 15N _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units ms-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 2 'T1/R1 relaxation' . . . 50553 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 50553 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 ASN N N 15 -42.15353 -1.23734 . . . . . 50553 2 2 . 1 1 4 4 LYS N N 15 0.69969 0.31355 . . . . . 50553 2 3 . 1 1 5 5 THR N N 15 0.63106 0.69315 . . . . . 50553 2 4 . 1 1 6 6 THR N N 15 0.09657 -0.05019 . . . . . 50553 2 5 . 1 1 7 7 ASN N N 15 0.73889 0.37906 . . . . . 50553 2 6 . 1 1 8 8 THR N N 15 0.78586 0.48491 . . . . . 50553 2 7 . 1 1 9 9 THR N N 15 0.10232 0.05308 . . . . . 50553 2 8 . 1 1 11 11 SER N N 15 0.45701 0.30964 . . . . . 50553 2 9 . 1 1 12 12 PHE N N 15 0.71965 0.36626 . . . . . 50553 2 10 . 1 1 13 13 SER N N 15 0.63808 0.27627 . . . . . 50553 2 11 . 1 1 14 14 PHE N N 15 1.13391 -0.99373 . . . . . 50553 2 12 . 1 1 16 16 ALA N N 15 0.69815 0.31079 . . . . . 50553 2 13 . 1 1 17 17 LYS N N 15 0.70002 0.3254 . . . . . 50553 2 14 . 1 1 18 18 SER N N 15 0.53978 0.33463 . . . . . 50553 2 15 . 1 1 19 19 ASP N N 15 0.62726 0.286 . . . . . 50553 2 16 . 1 1 20 20 GLU N N 15 0.66879 0.31639 . . . . . 50553 2 17 . 1 1 21 21 ASN N N 15 0.77107 0.36385 . . . . . 50553 2 18 . 1 1 22 22 LYS N N 15 0.71965 0.36626 . . . . . 50553 2 19 . 1 1 23 23 ALA N N 15 0.77285 0.39465 . . . . . 50553 2 20 . 1 1 25 25 ALA N N 15 0.77403 0.39017 . . . . . 50553 2 21 . 1 1 26 26 THR N N 15 0.44207 0.28616 . . . . . 50553 2 22 . 1 1 27 27 SER N N 15 0.0019 0 . . . . . 50553 2 23 . 1 1 28 28 LYS N N 15 0.81392 0.37736 . . . . . 50553 2 24 . 1 1 30 30 ALA N N 15 0.79102 0.41499 . . . . . 50553 2 25 . 1 1 31 31 PHE N N 15 0.73803 0.30083 . . . . . 50553 2 26 . 1 1 32 32 SER N N 15 0.70593 0.31714 . . . . . 50553 2 27 . 1 1 33 33 PHE N N 15 1.13391 -0.99373 . . . . . 50553 2 28 . 1 1 35 35 ALA N N 15 0.77072 0.37132 . . . . . 50553 2 29 . 1 1 36 36 LYS N N 15 0.69763 0.33178 . . . . . 50553 2 30 . 1 1 38 38 GLU N N 15 0.88408 0.48281 . . . . . 50553 2 31 . 1 1 39 39 GLU N N 15 0.65183 0.31048 . . . . . 50553 2 32 . 1 1 40 40 LYS N N 15 0.67073 0.29758 . . . . . 50553 2 33 . 1 1 41 41 LYS N N 15 0.75606 0.34036 . . . . . 50553 2 34 . 1 1 42 42 ASP N N 15 0.67776 0.3427 . . . . . 50553 2 35 . 1 1 43 43 ASP N N 15 0.76266 0.37517 . . . . . 50553 2 36 . 1 1 44 44 ASN N N 15 0.62457 0.29655 . . . . . 50553 2 37 . 1 1 45 45 SER N N 15 0.45701 0.30964 . . . . . 50553 2 38 . 1 1 46 46 SER N N 15 0.56434 0.5057 . . . . . 50553 2 39 . 1 1 47 47 LYS N N 15 0.69683 0.26916 . . . . . 50553 2 40 . 1 1 49 49 ALA N N 15 0.79102 0.41499 . . . . . 50553 2 41 . 1 1 50 50 PHE N N 15 0.73803 0.30083 . . . . . 50553 2 42 . 1 1 51 51 SER N N 15 0.70593 0.31714 . . . . . 50553 2 43 . 1 1 52 52 PHE N N 15 1.13391 -0.99373 . . . . . 50553 2 44 . 1 1 54 54 ALA N N 15 0.69815 0.31079 . . . . . 50553 2 45 . 1 1 55 55 LYS N N 15 0.75683 0.55528 . . . . . 50553 2 46 . 1 1 56 56 SER N N 15 0.68137 0.44401 . . . . . 50553 2 47 . 1 1 57 57 ASN N N 15 -0.36041 0.32656 . . . . . 50553 2 48 . 1 1 58 58 GLU N N 15 0.75425 0.52867 . . . . . 50553 2 49 . 1 1 59 59 ASP N N 15 0.76266 0.37517 . . . . . 50553 2 50 . 1 1 60 60 LYS N N 15 0.7186 0.3674 . . . . . 50553 2 51 . 1 1 61 61 GLN N N 15 0.73889 0.37906 . . . . . 50553 2 52 . 1 1 62 62 ASP N N 15 0.69969 0.31355 . . . . . 50553 2 53 . 1 1 64 64 THR N N 15 0.67622 0.32954 . . . . . 50553 2 54 . 1 1 65 65 ALA N N 15 0.59719 0.25677 . . . . . 50553 2 55 . 1 1 66 66 LYS N N 15 0.69763 0.33178 . . . . . 50553 2 56 . 1 1 68 68 ALA N N 15 0.79102 0.41499 . . . . . 50553 2 57 . 1 1 69 69 PHE N N 15 0.73803 0.30083 . . . . . 50553 2 58 . 1 1 70 70 SER N N 15 0.70593 0.31714 . . . . . 50553 2 59 . 1 1 71 71 PHE N N 15 1.13391 -0.99373 . . . . . 50553 2 60 . 1 1 73 73 ALA N N 15 0.77072 0.37132 . . . . . 50553 2 61 . 1 1 74 74 LYS N N 15 0.69763 0.33178 . . . . . 50553 2 62 . 1 1 78 78 LYS N N 15 0.68995 0.29386 . . . . . 50553 2 63 . 1 1 79 79 ASN N N 15 -15.52051 -0.68231 . . . . . 50553 2 64 . 1 1 80 80 ASN N N 15 0.45116 0.35454 . . . . . 50553 2 65 . 1 1 81 81 ASN N N 15 0.53276 0.27088 . . . . . 50553 2 66 . 1 1 82 82 GLU N N 15 0.71819 0.34735 . . . . . 50553 2 67 . 1 1 83 83 THR N N 15 0.78586 0.48491 . . . . . 50553 2 68 . 1 1 84 84 SER N N 15 0.95787 0.85192 . . . . . 50553 2 69 . 1 1 85 85 LYS N N 15 0.74943 0.33587 . . . . . 50553 2 70 . 1 1 87 87 ALA N N 15 0.79102 0.41499 . . . . . 50553 2 71 . 1 1 88 88 PHE N N 15 0.73803 0.30083 . . . . . 50553 2 72 . 1 1 89 89 SER N N 15 0.70593 0.31714 . . . . . 50553 2 73 . 1 1 90 90 PHE N N 15 1.13391 -0.99373 . . . . . 50553 2 74 . 1 1 92 92 ALA N N 15 0.69815 0.31079 . . . . . 50553 2 75 . 1 1 93 93 LYS N N 15 0.70002 0.3254 . . . . . 50553 2 76 . 1 1 94 94 SER N N 15 0.53978 0.33463 . . . . . 50553 2 77 . 1 1 95 95 ASP N N 15 0.62726 0.286 . . . . . 50553 2 78 . 1 1 96 96 GLU N N 15 0.8612 0.73967 . . . . . 50553 2 79 . 1 1 97 97 LYS N N 15 0.63622 0.30221 . . . . . 50553 2 80 . 1 1 98 98 LYS N N 15 0.86341 0.709 . . . . . 50553 2 81 . 1 1 99 99 ASP N N 15 0.69969 0.31355 . . . . . 50553 2 82 . 1 1 101 101 ASP N N 15 0.7782 0.42661 . . . . . 50553 2 83 . 1 1 102 102 ALA N N 15 0.77285 0.39465 . . . . . 50553 2 84 . 1 1 103 103 SER N N 15 0.75462 0.34766 . . . . . 50553 2 85 . 1 1 104 104 LYS N N 15 0.74993 0.25026 . . . . . 50553 2 86 . 1 1 106 106 ALA N N 15 0.79102 0.41499 . . . . . 50553 2 87 . 1 1 107 107 PHE N N 15 0.73803 0.30083 . . . . . 50553 2 88 . 1 1 108 108 SER N N 15 0.70593 0.31714 . . . . . 50553 2 89 . 1 1 109 109 PHE N N 15 1.13391 -0.99373 . . . . . 50553 2 90 . 1 1 111 111 ALA N N 15 0.77072 0.37132 . . . . . 50553 2 91 . 1 1 112 112 LYS N N 15 0.69763 0.33178 . . . . . 50553 2 92 . 1 1 114 114 ASP N N 15 0.678 0.33212 . . . . . 50553 2 93 . 1 1 115 115 GLU N N 15 0.65669 0.33809 . . . . . 50553 2 94 . 1 1 116 116 ASN N N 15 0.61072 0.27948 . . . . . 50553 2 95 . 1 1 117 117 LYS N N 15 0.71965 0.36626 . . . . . 50553 2 96 . 1 1 119 119 SER N N 15 0.63106 0.69315 . . . . . 50553 2 97 . 1 1 120 120 ALA N N 15 -5.24555 -0.50284 . . . . . 50553 2 98 . 1 1 121 121 THR N N 15 0.42888 0.38331 . . . . . 50553 2 99 . 1 1 122 122 SER N N 15 23.50034 -1.29208 . . . . . 50553 2 100 . 1 1 123 123 LYS N N 15 0.81392 0.37736 . . . . . 50553 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 50553 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 15N _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 1 'T2/R2 relaxation' . . . 50553 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 50553 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 ASN N N 15 -0.49212 -0.15018 . . . . . . . 50553 1 2 . 1 1 4 4 LYS N N 15 0.2479 0.01958 . . . . . . . 50553 1 3 . 1 1 7 7 ASN N N 15 0.28601 0.12219 . . . . . . . 50553 1 4 . 1 1 8 8 THR N N 15 0.33078 -0.35693 . . . . . . . 50553 1 5 . 1 1 9 9 THR N N 15 0.40566 -0.32089 . . . . . . . 50553 1 6 . 1 1 11 11 SER N N 15 0.78792 -0.18179 . . . . . . . 50553 1 7 . 1 1 12 12 PHE N N 15 0.00755 -1.65E-04 . . . . . . . 50553 1 8 . 1 1 13 13 SER N N 15 0.22127 0.05491 . . . . . . . 50553 1 9 . 1 1 14 14 PHE N N 15 0.1179 0.08179 . . . . . . . 50553 1 10 . 1 1 15 15 GLY N N 15 -2.57702 -0.46466 . . . . . . . 50553 1 11 . 1 1 16 16 ALA N N 15 0.26566 0.01577 . . . . . . . 50553 1 12 . 1 1 17 17 LYS N N 15 0.27687 0.02822 . . . . . . . 50553 1 13 . 1 1 18 18 SER N N 15 0.25759 -0.04321 . . . . . . . 50553 1 14 . 1 1 19 19 ASP N N 15 0.29552 0.02385 . . . . . . . 50553 1 15 . 1 1 20 20 GLU N N 15 0.20316 0.05787 . . . . . . . 50553 1 16 . 1 1 21 21 ASN N N 15 -0.48767 -0.4246 . . . . . . . 50553 1 17 . 1 1 22 22 LYS N N 15 0.20745 0.054 . . . . . . . 50553 1 18 . 1 1 23 23 ALA N N 15 0.25462 0.07273 . . . . . . . 50553 1 19 . 1 1 24 24 GLY N N 15 -0.38194 -0.45689 . . . . . . . 50553 1 20 . 1 1 25 25 ALA N N 15 0.26187 0.01185 . . . . . . . 50553 1 21 . 1 1 26 26 THR N N 15 0.01997 -0.00496 . . . . . . . 50553 1 22 . 1 1 27 27 SER N N 15 0.03794 -4.98E-04 . . . . . . . 50553 1 23 . 1 1 28 28 LYS N N 15 0.26788 0.02409 . . . . . . . 50553 1 24 . 1 1 30 30 ALA N N 15 0.28445 0.00802 . . . . . . . 50553 1 25 . 1 1 31 31 PHE N N 15 0.20104 0.0251 . . . . . . . 50553 1 26 . 1 1 32 32 SER N N 15 0.2332 0.06037 . . . . . . . 50553 1 27 . 1 1 33 33 PHE N N 15 0.1179 0.08179 . . . . . . . 50553 1 28 . 1 1 34 34 GLY N N 15 -2.57702 -0.46466 . . . . . . . 50553 1 29 . 1 1 35 35 ALA N N 15 0.19171 0.05992 . . . . . . . 50553 1 30 . 1 1 36 36 LYS N N 15 0.29799 0.01845 . . . . . . . 50553 1 31 . 1 1 38 38 GLU N N 15 0.01264 -6.18E-04 . . . . . . . 50553 1 32 . 1 1 39 39 GLU N N 15 0.19791 0.07781 . . . . . . . 50553 1 33 . 1 1 40 40 LYS N N 15 0.27111 0.02256 . . . . . . . 50553 1 34 . 1 1 41 41 LYS N N 15 0.27694 0.02706 . . . . . . . 50553 1 35 . 1 1 42 42 ASP N N 15 0.26664 0.07876 . . . . . . . 50553 1 36 . 1 1 43 43 ASP N N 15 0.27491 0.02499 . . . . . . . 50553 1 37 . 1 1 44 44 ASN N N 15 -0.5044 -0.40892 . . . . . . . 50553 1 38 . 1 1 45 45 SER N N 15 7.39244 -0.17731 . . . . . . . 50553 1 39 . 1 1 46 46 SER N N 15 -2.07255 -0.02681 . . . . . . . 50553 1 40 . 1 1 47 47 LYS N N 15 0.2971 0.36965 . . . . . . . 50553 1 41 . 1 1 49 49 ALA N N 15 0.28445 0.00802 . . . . . . . 50553 1 42 . 1 1 50 50 PHE N N 15 0.20104 0.0251 . . . . . . . 50553 1 43 . 1 1 51 51 SER N N 15 0.2332 0.06037 . . . . . . . 50553 1 44 . 1 1 52 52 PHE N N 15 0.1179 0.08179 . . . . . . . 50553 1 45 . 1 1 53 53 GLY N N 15 -2.57702 -0.46466 . . . . . . . 50553 1 46 . 1 1 54 54 ALA N N 15 0.26566 0.01577 . . . . . . . 50553 1 47 . 1 1 55 55 LYS N N 15 0.21528 0.02652 . . . . . . . 50553 1 48 . 1 1 56 56 SER N N 15 0.03932 -0.00909 . . . . . . . 50553 1 49 . 1 1 57 57 ASN N N 15 0.21938 0.09864 . . . . . . . 50553 1 50 . 1 1 58 58 GLU N N 15 0.23405 0.03381 . . . . . . . 50553 1 51 . 1 1 59 59 ASP N N 15 0.27491 0.02499 . . . . . . . 50553 1 52 . 1 1 60 60 LYS N N 15 0.33012 0.28634 . . . . . . . 50553 1 53 . 1 1 61 61 GLN N N 15 0.2479 0.01958 . . . . . . . 50553 1 54 . 1 1 62 62 ASP N N 15 0.25442 0.00937 . . . . . . . 50553 1 55 . 1 1 63 63 GLY N N 15 0.20958 0.13201 . . . . . . . 50553 1 56 . 1 1 64 64 THR N N 15 0.21213 0.02834 . . . . . . . 50553 1 57 . 1 1 65 65 ALA N N 15 0.20351 0.03294 . . . . . . . 50553 1 58 . 1 1 66 66 LYS N N 15 0.31305 0.02185 . . . . . . . 50553 1 59 . 1 1 68 68 ALA N N 15 0.28445 0.00802 . . . . . . . 50553 1 60 . 1 1 69 69 PHE N N 15 0.20104 0.0251 . . . . . . . 50553 1 61 . 1 1 70 70 SER N N 15 0.2332 0.06037 . . . . . . . 50553 1 62 . 1 1 71 71 PHE N N 15 0.11556 0.04241 . . . . . . . 50553 1 63 . 1 1 72 72 GLY N N 15 -2.57702 -0.46466 . . . . . . . 50553 1 64 . 1 1 73 73 ALA N N 15 0.59333 -1.37718 . . . . . . . 50553 1 65 . 1 1 74 74 LYS N N 15 0.29799 0.01845 . . . . . . . 50553 1 66 . 1 1 78 78 LYS N N 15 0.1856 0.03095 . . . . . . . 50553 1 67 . 1 1 79 79 ASN N N 15 0.28662 0.11877 . . . . . . . 50553 1 68 . 1 1 80 80 ASN N N 15 0.25468 0.01419 . . . . . . . 50553 1 69 . 1 1 81 81 ASN N N 15 0.000447 -2.64E-13 . . . . . . . 50553 1 70 . 1 1 82 82 GLU N N 15 0.27687 0.02822 . . . . . . . 50553 1 71 . 1 1 83 83 THR N N 15 0.33078 -0.35693 . . . . . . . 50553 1 72 . 1 1 84 84 SER N N 15 0.17813 0.76458 . . . . . . . 50553 1 73 . 1 1 85 85 LYS N N 15 0.21919 0.0241 . . . . . . . 50553 1 74 . 1 1 87 87 ALA N N 15 0.28445 0.00802 . . . . . . . 50553 1 75 . 1 1 88 88 PHE N N 15 0.20104 0.0251 . . . . . . . 50553 1 76 . 1 1 89 89 SER N N 15 0.2332 0.06037 . . . . . . . 50553 1 77 . 1 1 90 90 PHE N N 15 0.1179 0.08179 . . . . . . . 50553 1 78 . 1 1 91 91 GLY N N 15 0.26632 0.08728 . . . . . . . 50553 1 79 . 1 1 92 92 ALA N N 15 0.26566 0.01577 . . . . . . . 50553 1 80 . 1 1 93 93 LYS N N 15 0.27687 0.02822 . . . . . . . 50553 1 81 . 1 1 94 94 SER N N 15 0.25759 -0.04321 . . . . . . . 50553 1 82 . 1 1 95 95 ASP N N 15 0.29552 0.02385 . . . . . . . 50553 1 83 . 1 1 96 96 GLU N N 15 0.13851 0.08942 . . . . . . . 50553 1 84 . 1 1 97 97 LYS N N 15 0.22146 0.08186 . . . . . . . 50553 1 85 . 1 1 98 98 LYS N N 15 0.27111 0.02256 . . . . . . . 50553 1 86 . 1 1 99 99 ASP N N 15 0.14633 0.02822 . . . . . . . 50553 1 87 . 1 1 100 100 GLY N N 15 0.21596 0.14512 . . . . . . . 50553 1 88 . 1 1 101 101 ASP N N 15 0.31015 0.06411 . . . . . . . 50553 1 89 . 1 1 102 102 ALA N N 15 0.31779 0.02046 . . . . . . . 50553 1 90 . 1 1 103 103 SER N N 15 0.1397 0.03929 . . . . . . . 50553 1 91 . 1 1 104 104 LYS N N 15 0.23179 0.06045 . . . . . . . 50553 1 92 . 1 1 106 106 ALA N N 15 0.28445 0.00802 . . . . . . . 50553 1 93 . 1 1 107 107 PHE N N 15 0.20104 0.0251 . . . . . . . 50553 1 94 . 1 1 108 108 SER N N 15 0.2332 0.06037 . . . . . . . 50553 1 95 . 1 1 109 109 PHE N N 15 0.1179 0.08179 . . . . . . . 50553 1 96 . 1 1 110 110 GLY N N 15 -2.57702 -0.46466 . . . . . . . 50553 1 97 . 1 1 111 111 ALA N N 15 0.59333 -1.37718 . . . . . . . 50553 1 98 . 1 1 112 112 LYS N N 15 0.29799 0.01845 . . . . . . . 50553 1 99 . 1 1 114 114 ASP N N 15 0.32876 0.64376 . . . . . . . 50553 1 100 . 1 1 115 115 GLU N N 15 0.27491 0.02499 . . . . . . . 50553 1 101 . 1 1 116 116 ASN N N 15 0.02853 -9.00E-04 . . . . . . . 50553 1 102 . 1 1 117 117 LYS N N 15 0.20745 0.054 . . . . . . . 50553 1 103 . 1 1 120 120 ALA N N 15 0.3158 -0.54657 . . . . . . . 50553 1 104 . 1 1 121 121 THR N N 15 0.00271 -5.11E-06 . . . . . . . 50553 1 105 . 1 1 122 122 SER N N 15 0.03794 -4.98E-04 . . . . . . . 50553 1 106 . 1 1 123 123 LYS N N 15 0.26788 0.02409 . . . . . . . 50553 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 50553 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name 15N _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 2 'T1/R1 relaxation' . . . 50553 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 50553 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 ASN N N 15 -20.43084 -0.42905 . . . . . . . 50553 2 2 . 1 1 4 4 LYS N N 15 0.26543 0.01268 . . . . . . . 50553 2 3 . 1 1 5 5 THR N N 15 0.20233 0.05876 . . . . . . . 50553 2 4 . 1 1 6 6 THR N N 15 -0.18972 -0.77023 . . . . . . . 50553 2 5 . 1 1 7 7 ASN N N 15 0.22626 0.01393 . . . . . . . 50553 2 6 . 1 1 8 8 THR N N 15 0.22941 0.01891 . . . . . . . 50553 2 7 . 1 1 9 9 THR N N 15 0.000833 -3.44E-09 . . . . . . . 50553 2 8 . 1 1 11 11 SER N N 15 0.34866 1.35421 . . . . . . . 50553 2 9 . 1 1 12 12 PHE N N 15 0.27273 0.01921 . . . . . . . 50553 2 10 . 1 1 13 13 SER N N 15 0.2264 0.00964 . . . . . . . 50553 2 11 . 1 1 14 14 PHE N N 15 0.01226 0.0068 . . . . . . . 50553 2 12 . 1 1 15 15 GLY N N 15 0.16777 0.11675 . . . . . . . 50553 2 13 . 1 1 16 16 ALA N N 15 0.22542 0.00778 . . . . . . . 50553 2 14 . 1 1 17 17 LYS N N 15 0.2513 0.01094 . . . . . . . 50553 2 15 . 1 1 18 18 SER N N 15 0.26139 0.16637 . . . . . . . 50553 2 16 . 1 1 19 19 ASP N N 15 0.25957 0.02157 . . . . . . . 50553 2 17 . 1 1 20 20 GLU N N 15 0.27476 0.01051 . . . . . . . 50553 2 18 . 1 1 21 21 ASN N N 15 0.21885 0.02088 . . . . . . . 50553 2 19 . 1 1 22 22 LYS N N 15 0.27273 0.01921 . . . . . . . 50553 2 20 . 1 1 23 23 ALA N N 15 0.32522 0.18523 . . . . . . . 50553 2 21 . 1 1 24 24 GLY N N 15 0.41456 1.33049 . . . . . . . 50553 2 22 . 1 1 25 25 ALA N N 15 0.22542 0.00778 . . . . . . . 50553 2 23 . 1 1 26 26 THR N N 15 0.28354 0.49075 . . . . . . . 50553 2 24 . 1 1 27 27 SER N N 15 0.01733 -0.02307 . . . . . . . 50553 2 25 . 1 1 28 28 LYS N N 15 0.24259 0.00953 . . . . . . . 50553 2 26 . 1 1 30 30 ALA N N 15 0.2262 0.00322 . . . . . . . 50553 2 27 . 1 1 31 31 PHE N N 15 0.59495 -2.27787 . . . . . . . 50553 2 28 . 1 1 32 32 SER N N 15 0.2264 0.00964 . . . . . . . 50553 2 29 . 1 1 33 33 PHE N N 15 0.01226 0.0068 . . . . . . . 50553 2 30 . 1 1 34 34 GLY N N 15 0.16777 0.11675 . . . . . . . 50553 2 31 . 1 1 35 35 ALA N N 15 0.22545 0.00317 . . . . . . . 50553 2 32 . 1 1 36 36 LYS N N 15 0.25684 0.00934 . . . . . . . 50553 2 33 . 1 1 38 38 GLU N N 15 0.26486 0.0136 . . . . . . . 50553 2 34 . 1 1 39 39 GLU N N 15 0.27241 0.20949 . . . . . . . 50553 2 35 . 1 1 40 40 LYS N N 15 0.19432 0.00617 . . . . . . . 50553 2 36 . 1 1 41 41 LYS N N 15 0.22916 0.00893 . . . . . . . 50553 2 37 . 1 1 42 42 ASP N N 15 0.25781 0.01917 . . . . . . . 50553 2 38 . 1 1 43 43 ASP N N 15 0.27019 0.00891 . . . . . . . 50553 2 39 . 1 1 44 44 ASN N N 15 0.21885 0.02088 . . . . . . . 50553 2 40 . 1 1 45 45 SER N N 15 0.34866 1.35421 . . . . . . . 50553 2 41 . 1 1 46 46 SER N N 15 0.13162 0.15373 . . . . . . . 50553 2 42 . 1 1 47 47 LYS N N 15 0.22155 0.0811 . . . . . . . 50553 2 43 . 1 1 49 49 ALA N N 15 0.2262 0.00322 . . . . . . . 50553 2 44 . 1 1 50 50 PHE N N 15 0.59495 -2.27787 . . . . . . . 50553 2 45 . 1 1 51 51 SER N N 15 0.2264 0.00964 . . . . . . . 50553 2 46 . 1 1 52 52 PHE N N 15 0.01226 0.0068 . . . . . . . 50553 2 47 . 1 1 53 53 GLY N N 15 0.16777 0.11675 . . . . . . . 50553 2 48 . 1 1 54 54 ALA N N 15 0.22542 0.00778 . . . . . . . 50553 2 49 . 1 1 55 55 LYS N N 15 0.2513 0.01094 . . . . . . . 50553 2 50 . 1 1 56 56 SER N N 15 0.51675 0.46278 . . . . . . . 50553 2 51 . 1 1 57 57 ASN N N 15 0.4193 -0.2021 . . . . . . . 50553 2 52 . 1 1 58 58 GLU N N 15 0.20933 0.02867 . . . . . . . 50553 2 53 . 1 1 59 59 ASP N N 15 0.27019 0.00891 . . . . . . . 50553 2 54 . 1 1 60 60 LYS N N 15 0.28856 0.01541 . . . . . . . 50553 2 55 . 1 1 61 61 GLN N N 15 0.22626 0.01393 . . . . . . . 50553 2 56 . 1 1 62 62 ASP N N 15 0.26543 0.01268 . . . . . . . 50553 2 57 . 1 1 63 63 GLY N N 15 0.30469 -0.32276 . . . . . . . 50553 2 58 . 1 1 64 64 THR N N 15 0.20381 0.00666 . . . . . . . 50553 2 59 . 1 1 65 65 ALA N N 15 0.24087 0.00732 . . . . . . . 50553 2 60 . 1 1 66 66 LYS N N 15 0.25684 0.00934 . . . . . . . 50553 2 61 . 1 1 68 68 ALA N N 15 0.2262 0.00322 . . . . . . . 50553 2 62 . 1 1 69 69 PHE N N 15 0.59495 -2.27787 . . . . . . . 50553 2 63 . 1 1 70 70 SER N N 15 0.2264 0.00964 . . . . . . . 50553 2 64 . 1 1 71 71 PHE N N 15 0.01226 0.0068 . . . . . . . 50553 2 65 . 1 1 72 72 GLY N N 15 0.16777 0.11675 . . . . . . . 50553 2 66 . 1 1 73 73 ALA N N 15 0.22545 0.00317 . . . . . . . 50553 2 67 . 1 1 74 74 LYS N N 15 0.25684 0.00934 . . . . . . . 50553 2 68 . 1 1 78 78 LYS N N 15 0.24199 0.00841 . . . . . . . 50553 2 69 . 1 1 79 79 ASN N N 15 -0.49782 -0.27987 . . . . . . . 50553 2 70 . 1 1 80 80 ASN N N 15 -0.49782 -0.27987 . . . . . . . 50553 2 71 . 1 1 81 81 ASN N N 15 0.61634 4.0459 . . . . . . . 50553 2 72 . 1 1 82 82 GLU N N 15 0.28521 0.01398 . . . . . . . 50553 2 73 . 1 1 83 83 THR N N 15 0.22941 0.01891 . . . . . . . 50553 2 74 . 1 1 84 84 SER N N 15 0.28945 0.2483 . . . . . . . 50553 2 75 . 1 1 85 85 LYS N N 15 0.23014 0.01186 . . . . . . . 50553 2 76 . 1 1 87 87 ALA N N 15 0.2262 0.00322 . . . . . . . 50553 2 77 . 1 1 88 88 PHE N N 15 0.59495 -2.27787 . . . . . . . 50553 2 78 . 1 1 89 89 SER N N 15 0.2264 0.00964 . . . . . . . 50553 2 79 . 1 1 90 90 PHE N N 15 0.01226 0.0068 . . . . . . . 50553 2 80 . 1 1 91 91 GLY N N 15 0.16777 0.11675 . . . . . . . 50553 2 81 . 1 1 92 92 ALA N N 15 0.22542 0.00778 . . . . . . . 50553 2 82 . 1 1 93 93 LYS N N 15 0.2513 0.01094 . . . . . . . 50553 2 83 . 1 1 94 94 SER N N 15 0.26139 0.16637 . . . . . . . 50553 2 84 . 1 1 95 95 ASP N N 15 0.2378 0.01009 . . . . . . . 50553 2 85 . 1 1 96 96 GLU N N 15 0.27481 0.00886 . . . . . . . 50553 2 86 . 1 1 97 97 LYS N N 15 0.21514 0.06462 . . . . . . . 50553 2 87 . 1 1 98 98 LYS N N 15 0.23587 0.17502 . . . . . . . 50553 2 88 . 1 1 99 99 ASP N N 15 0.26543 0.01268 . . . . . . . 50553 2 89 . 1 1 100 100 GLY N N 15 0.15063 0.06243 . . . . . . . 50553 2 90 . 1 1 101 101 ASP N N 15 0.28319 0.02011 . . . . . . . 50553 2 91 . 1 1 102 102 ALA N N 15 0.24309 0.0037 . . . . . . . 50553 2 92 . 1 1 103 103 SER N N 15 0.22292 0.04107 . . . . . . . 50553 2 93 . 1 1 104 104 LYS N N 15 0.22545 0.00317 . . . . . . . 50553 2 94 . 1 1 106 106 ALA N N 15 0.2262 0.00322 . . . . . . . 50553 2 95 . 1 1 107 107 PHE N N 15 0.59495 -2.27787 . . . . . . . 50553 2 96 . 1 1 108 108 SER N N 15 0.2264 0.00964 . . . . . . . 50553 2 97 . 1 1 109 109 PHE N N 15 0.01226 0.0068 . . . . . . . 50553 2 98 . 1 1 110 110 GLY N N 15 0.16777 0.11675 . . . . . . . 50553 2 99 . 1 1 111 111 ALA N N 15 0.22545 0.00317 . . . . . . . 50553 2 100 . 1 1 112 112 LYS N N 15 0.25684 0.00934 . . . . . . . 50553 2 101 . 1 1 114 114 ASP N N 15 0.2265 0.00978 . . . . . . . 50553 2 102 . 1 1 115 115 GLU N N 15 0.27019 0.00891 . . . . . . . 50553 2 103 . 1 1 116 116 ASN N N 15 0.55247 1.11663 . . . . . . . 50553 2 104 . 1 1 117 117 LYS N N 15 0.27273 0.01921 . . . . . . . 50553 2 105 . 1 1 119 119 SER N N 15 0.20233 0.05876 . . . . . . . 50553 2 106 . 1 1 120 120 ALA N N 15 0.19335 -0.03669 . . . . . . . 50553 2 107 . 1 1 121 121 THR N N 15 0.6063 26.99904 . . . . . . . 50553 2 108 . 1 1 122 122 SER N N 15 0.01733 -0.02307 . . . . . . . 50553 2 109 . 1 1 123 123 LYS N N 15 0.24259 0.00953 . . . . . . . 50553 2 stop_ save_