data_50495 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50495 _Entry.Title ; RelAdd_mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-01 _Entry.Accession_date 2020-10-01 _Entry.Last_release_date 2020-10-01 _Entry.Original_release_date 2020-10-01 _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 . _Entry.Generated_software_label . _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 Manish Kumar . . . . 50495 2 Nitin Dhaka . . . . 50495 3 Tahseen Raza . . . . 50495 4 Hanudatta Atreya . S. . . 50495 5 Sulakshana Mukherjee . P. . 0000-0002-9420-6215 50495 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Biotechnology, Indian Institute of Technology Roorkee, India' . 50495 2 . 'NMR Research Centre, Indian Institute of Science Bengaluru, India' . 50495 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 50495 heteronucl_T1_relaxation 1 50495 heteronucl_T2_relaxation 1 50495 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 70 50495 'T2 relaxation values' 70 50495 'heteronuclear NOE values' 70 50495 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 . . 2021-04-13 . original BMRB . 50495 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50482 'RelAdd homodimer T1, T2 and NOE' 50495 BMRB 50494 'RelA-p50 heterodimer T1, T2 and NOE' 50495 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50495 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33555182 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Domain stability regulated through the dimer interface controls the formation kinetics of a specific NF-kappaB dimer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 7 _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 513 _Citation.Page_last 523 _Citation.Year 2021 _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 Manish Kumar . . . . 50495 1 2 Nitin Dhaka . . . . 50495 1 3 Tahseen Raza . . . . 50495 1 4 Prikshat Dadhwal . . . . 50495 1 5 Hanudatta Atreya . S. . . 50495 1 6 Sulakshana Mukherjee . P. . . 50495 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NF-kB, transcription, kinetics, dimer stability, Hydrogen bond network' 50495 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50495 _Assembly.ID 1 _Assembly.Name 'RelA(V248F) dd' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'RelA(V248F), chain 1' 1 $entity_1 . . yes native no no . . . 50495 1 2 'RelA(V248F), chain 2' 1 $entity_1 . . no native no no . . . 50495 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 hydrogen directed . 1 . 1 ARG 9 9 NH1 . 1 . 1 ASP 54 54 OD1 . . . 198 R NH1 . . . 243 D OD1 50495 1 2 hydrogen directed . 1 . 1 CYS 27 27 O . 1 . 1 HIS 56 56 NE2 . . . 216 C O . . . 245 H NE2 50495 1 3 hydrogen directed . 1 . 1 ASP 28 28 OD2 . 1 . 1 ARG 57 57 NH2 . . . 217 D OD2 . . . 246 R NH2 50495 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Immune response' 50495 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50495 _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 ; NTAELKICRVNRNSGSCLGG DEIFLLCDKVQKEDIEVYFT GPGWEARGSFSQADVHRQFA IVFRTPPYADPSLQAPVRVS MQLRRPSDRELSEPMEFQYL PD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 190 _Entity.Polymer_author_seq_details 'Starts at 190' _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 'Immune response' 50495 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 . ASN . 50495 1 2 . THR . 50495 1 3 . ALA . 50495 1 4 . GLU . 50495 1 5 . LEU . 50495 1 6 . LYS . 50495 1 7 . ILE . 50495 1 8 . CYS . 50495 1 9 . ARG . 50495 1 10 . VAL . 50495 1 11 . ASN . 50495 1 12 . ARG . 50495 1 13 . ASN . 50495 1 14 . SER . 50495 1 15 . GLY . 50495 1 16 . SER . 50495 1 17 . CYS . 50495 1 18 . LEU . 50495 1 19 . GLY . 50495 1 20 . GLY . 50495 1 21 . ASP . 50495 1 22 . GLU . 50495 1 23 . ILE . 50495 1 24 . PHE . 50495 1 25 . LEU . 50495 1 26 . LEU . 50495 1 27 . CYS . 50495 1 28 . ASP . 50495 1 29 . LYS . 50495 1 30 . VAL . 50495 1 31 . GLN . 50495 1 32 . LYS . 50495 1 33 . GLU . 50495 1 34 . ASP . 50495 1 35 . ILE . 50495 1 36 . GLU . 50495 1 37 . VAL . 50495 1 38 . TYR . 50495 1 39 . PHE . 50495 1 40 . THR . 50495 1 41 . GLY . 50495 1 42 . PRO . 50495 1 43 . GLY . 50495 1 44 . TRP . 50495 1 45 . GLU . 50495 1 46 . ALA . 50495 1 47 . ARG . 50495 1 48 . GLY . 50495 1 49 . SER . 50495 1 50 . PHE . 50495 1 51 . SER . 50495 1 52 . GLN . 50495 1 53 . ALA . 50495 1 54 . ASP . 50495 1 55 . VAL . 50495 1 56 . HIS . 50495 1 57 . ARG . 50495 1 58 . GLN . 50495 1 59 . PHE . 50495 1 60 . ALA . 50495 1 61 . ILE . 50495 1 62 . VAL . 50495 1 63 . PHE . 50495 1 64 . ARG . 50495 1 65 . THR . 50495 1 66 . PRO . 50495 1 67 . PRO . 50495 1 68 . TYR . 50495 1 69 . ALA . 50495 1 70 . ASP . 50495 1 71 . PRO . 50495 1 72 . SER . 50495 1 73 . LEU . 50495 1 74 . GLN . 50495 1 75 . ALA . 50495 1 76 . PRO . 50495 1 77 . VAL . 50495 1 78 . ARG . 50495 1 79 . VAL . 50495 1 80 . SER . 50495 1 81 . MET . 50495 1 82 . GLN . 50495 1 83 . LEU . 50495 1 84 . ARG . 50495 1 85 . ARG . 50495 1 86 . PRO . 50495 1 87 . SER . 50495 1 88 . ASP . 50495 1 89 . ARG . 50495 1 90 . GLU . 50495 1 91 . LEU . 50495 1 92 . SER . 50495 1 93 . GLU . 50495 1 94 . PRO . 50495 1 95 . MET . 50495 1 96 . GLU . 50495 1 97 . PHE . 50495 1 98 . GLN . 50495 1 99 . TYR . 50495 1 100 . LEU . 50495 1 101 . PRO . 50495 1 102 . ASP . 50495 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 . ASN 1 1 50495 1 . THR 2 2 50495 1 . ALA 3 3 50495 1 . GLU 4 4 50495 1 . LEU 5 5 50495 1 . LYS 6 6 50495 1 . ILE 7 7 50495 1 . CYS 8 8 50495 1 . ARG 9 9 50495 1 . VAL 10 10 50495 1 . ASN 11 11 50495 1 . ARG 12 12 50495 1 . ASN 13 13 50495 1 . SER 14 14 50495 1 . GLY 15 15 50495 1 . SER 16 16 50495 1 . CYS 17 17 50495 1 . LEU 18 18 50495 1 . GLY 19 19 50495 1 . GLY 20 20 50495 1 . ASP 21 21 50495 1 . GLU 22 22 50495 1 . ILE 23 23 50495 1 . PHE 24 24 50495 1 . LEU 25 25 50495 1 . LEU 26 26 50495 1 . CYS 27 27 50495 1 . ASP 28 28 50495 1 . LYS 29 29 50495 1 . VAL 30 30 50495 1 . GLN 31 31 50495 1 . LYS 32 32 50495 1 . GLU 33 33 50495 1 . ASP 34 34 50495 1 . ILE 35 35 50495 1 . GLU 36 36 50495 1 . VAL 37 37 50495 1 . TYR 38 38 50495 1 . PHE 39 39 50495 1 . THR 40 40 50495 1 . GLY 41 41 50495 1 . PRO 42 42 50495 1 . GLY 43 43 50495 1 . TRP 44 44 50495 1 . GLU 45 45 50495 1 . ALA 46 46 50495 1 . ARG 47 47 50495 1 . GLY 48 48 50495 1 . SER 49 49 50495 1 . PHE 50 50 50495 1 . SER 51 51 50495 1 . GLN 52 52 50495 1 . ALA 53 53 50495 1 . ASP 54 54 50495 1 . VAL 55 55 50495 1 . HIS 56 56 50495 1 . ARG 57 57 50495 1 . GLN 58 58 50495 1 . PHE 59 59 50495 1 . ALA 60 60 50495 1 . ILE 61 61 50495 1 . VAL 62 62 50495 1 . PHE 63 63 50495 1 . ARG 64 64 50495 1 . THR 65 65 50495 1 . PRO 66 66 50495 1 . PRO 67 67 50495 1 . TYR 68 68 50495 1 . ALA 69 69 50495 1 . ASP 70 70 50495 1 . PRO 71 71 50495 1 . SER 72 72 50495 1 . LEU 73 73 50495 1 . GLN 74 74 50495 1 . ALA 75 75 50495 1 . PRO 76 76 50495 1 . VAL 77 77 50495 1 . ARG 78 78 50495 1 . VAL 79 79 50495 1 . SER 80 80 50495 1 . MET 81 81 50495 1 . GLN 82 82 50495 1 . LEU 83 83 50495 1 . ARG 84 84 50495 1 . ARG 85 85 50495 1 . PRO 86 86 50495 1 . SER 87 87 50495 1 . ASP 88 88 50495 1 . ARG 89 89 50495 1 . GLU 90 90 50495 1 . LEU 91 91 50495 1 . SER 92 92 50495 1 . GLU 93 93 50495 1 . PRO 94 94 50495 1 . MET 95 95 50495 1 . GLU 96 96 50495 1 . PHE 97 97 50495 1 . GLN 98 98 50495 1 . TYR 99 99 50495 1 . LEU 100 100 50495 1 . PRO 101 101 50495 1 . ASP 102 102 50495 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 50495 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 50495 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 50495 _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) . . plasmid . . pET11a . . . 50495 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50495 _Sample.ID 1 _Sample.Name RelA(V248F)dd _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'RelA(V248F) dd' '[U-99% 15N]' . . 1 $entity_1 . . 0.44 . . mM . . . . 50495 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 50495 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50495 1 4 beta-mercaptoethanol 'natural abundance' . . . . . . 20 . . mM . . . . 50495 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 50495 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR condition' _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 50495 1 pH 6.8 . pH 50495 1 pressure 1 . atm 50495 1 temperature 298 . K 50495 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50495 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50495 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50495 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50495 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50495 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50495 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50495 _Software.ID 4 _Software.Type . _Software.Name Relax _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50495 4 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 50495 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Ascend 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Ascend _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50495 _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 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50495 1 2 'T2/R2 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50495 1 3 '1H-15N heteronoe' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50495 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 50495 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name hetNOE _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 3 '1H-15N heteronoe' . . . 50495 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 50495 1 2 $software_2 . . 50495 1 3 $software_3 . . 50495 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 THR N N 15 . 1 1 2 2 THR H H 1 0.0365 9.16E-03 . . . . . . . . . . 50495 1 2 . 1 1 3 3 ALA N N 15 . 1 1 3 3 ALA H H 1 0.2549 0.0272 . . . . . . . . . . 50495 1 3 . 1 1 5 5 LEU N N 15 . 1 1 5 5 LEU H H 1 0.4276 0.0264 . . . . . . . . . . 50495 1 4 . 1 1 6 6 LYS N N 15 . 1 1 6 6 LYS H H 1 0.8127 1.03E-03 . . . . . . . . . . 50495 1 5 . 1 1 7 7 ILE N N 15 . 1 1 7 7 ILE H H 1 0.795 0.1702 . . . . . . . . . . 50495 1 6 . 1 1 8 8 CYS N N 15 . 1 1 8 8 CYS H H 1 0.8578 0.1355 . . . . . . . . . . 50495 1 7 . 1 1 9 9 ARG N N 15 . 1 1 9 9 ARG H H 1 0.7499 0.0189 . . . . . . . . . . 50495 1 8 . 1 1 10 10 VAL N N 15 . 1 1 10 10 VAL H H 1 0.7743 5.59E-03 . . . . . . . . . . 50495 1 9 . 1 1 12 12 ARG N N 15 . 1 1 12 12 ARG H H 1 0.8166 0.0235 . . . . . . . . . . 50495 1 10 . 1 1 13 13 ASN N N 15 . 1 1 13 13 ASN H H 1 0.6952 0.0194 . . . . . . . . . . 50495 1 11 . 1 1 14 14 SER N N 15 . 1 1 14 14 SER H H 1 0.8163 2.08E-04 . . . . . . . . . . 50495 1 12 . 1 1 15 15 GLY N N 15 . 1 1 15 15 GLY H H 1 0.7794 0.0549 . . . . . . . . . . 50495 1 13 . 1 1 16 16 SER N N 15 . 1 1 16 16 SER H H 1 0.8045 1.02E-03 . . . . . . . . . . 50495 1 14 . 1 1 17 17 CYS N N 15 . 1 1 17 17 CYS H H 1 0.8102 0.0334 . . . . . . . . . . 50495 1 15 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.8357 0.0205 . . . . . . . . . . 50495 1 16 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.8591 0.0718 . . . . . . . . . . 50495 1 17 . 1 1 23 23 ILE N N 15 . 1 1 23 23 ILE H H 1 0.7844 0.0802 . . . . . . . . . . 50495 1 18 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 0.8064 0.1045 . . . . . . . . . . 50495 1 19 . 1 1 28 28 ASP N N 15 . 1 1 28 28 ASP H H 1 0.9408 0.0639 . . . . . . . . . . 50495 1 20 . 1 1 29 29 LYS N N 15 . 1 1 29 29 LYS H H 1 0.7424 0.0537 . . . . . . . . . . 50495 1 21 . 1 1 33 33 GLU N N 15 . 1 1 33 33 GLU H H 1 0.8636 0.0364 . . . . . . . . . . 50495 1 22 . 1 1 34 34 ASP N N 15 . 1 1 34 34 ASP H H 1 0.7979 0.0437 . . . . . . . . . . 50495 1 23 . 1 1 35 35 ILE N N 15 . 1 1 35 35 ILE H H 1 0.8068 0.0163 . . . . . . . . . . 50495 1 24 . 1 1 37 37 VAL N N 15 . 1 1 37 37 VAL H H 1 0.8186 0.0675 . . . . . . . . . . 50495 1 25 . 1 1 38 38 TYR N N 15 . 1 1 38 38 TYR H H 1 0.7405 0.0522 . . . . . . . . . . 50495 1 26 . 1 1 39 39 PHE N N 15 . 1 1 39 39 PHE H H 1 0.8477 0.1272 . . . . . . . . . . 50495 1 27 . 1 1 40 40 THR N N 15 . 1 1 40 40 THR H H 1 0.8223 9.16E-03 . . . . . . . . . . 50495 1 28 . 1 1 41 41 GLY N N 15 . 1 1 41 41 GLY H H 1 0.6977 3.16E-03 . . . . . . . . . . 50495 1 29 . 1 1 43 43 GLY N N 15 . 1 1 43 43 GLY H H 1 0.6856 0.0124 . . . . . . . . . . 50495 1 30 . 1 1 44 44 TRP N N 15 . 1 1 44 44 TRP H H 1 0.7914 0.0387 . . . . . . . . . . 50495 1 31 . 1 1 45 45 GLU N N 15 . 1 1 45 45 GLU H H 1 0.8055 0.0398 . . . . . . . . . . 50495 1 32 . 1 1 46 46 ALA N N 15 . 1 1 46 46 ALA H H 1 0.7882 8.65E-03 . . . . . . . . . . 50495 1 33 . 1 1 47 47 ARG N N 15 . 1 1 47 47 ARG H H 1 0.7381 0.0503 . . . . . . . . . . 50495 1 34 . 1 1 48 48 GLY N N 15 . 1 1 48 48 GLY H H 1 0.7602 0.0251 . . . . . . . . . . 50495 1 35 . 1 1 49 49 SER N N 15 . 1 1 49 49 SER H H 1 0.8079 0.044 . . . . . . . . . . 50495 1 36 . 1 1 50 50 PHE N N 15 . 1 1 50 50 PHE H H 1 0.8256 7.49E-03 . . . . . . . . . . 50495 1 37 . 1 1 51 51 SER N N 15 . 1 1 51 51 SER H H 1 0.7281 8.81E-03 . . . . . . . . . . 50495 1 38 . 1 1 53 53 ALA N N 15 . 1 1 53 53 ALA H H 1 0.7869 7.60E-03 . . . . . . . . . . 50495 1 39 . 1 1 54 54 ASP N N 15 . 1 1 54 54 ASP H H 1 0.7688 3.67E-03 . . . . . . . . . . 50495 1 40 . 1 1 55 55 VAL N N 15 . 1 1 55 55 VAL H H 1 0.8024 0.0425 . . . . . . . . . . 50495 1 41 . 1 1 56 56 HIS N N 15 . 1 1 56 56 HIS H H 1 0.9258 0.1558 . . . . . . . . . . 50495 1 42 . 1 1 58 58 GLN N N 15 . 1 1 58 58 GLN H H 1 0.8277 0.0563 . . . . . . . . . . 50495 1 43 . 1 1 59 59 PHE N N 15 . 1 1 59 59 PHE H H 1 0.8351 0.0153 . . . . . . . . . . 50495 1 44 . 1 1 60 60 ALA N N 15 . 1 1 60 60 ALA H H 1 0.8564 0.0335 . . . . . . . . . . 50495 1 45 . 1 1 61 61 ILE N N 15 . 1 1 61 61 ILE H H 1 0.8521 0.0495 . . . . . . . . . . 50495 1 46 . 1 1 62 62 VAL N N 15 . 1 1 62 62 VAL H H 1 0.853 0.0352 . . . . . . . . . . 50495 1 47 . 1 1 64 64 ARG N N 15 . 1 1 64 64 ARG H H 1 0.8356 0.0255 . . . . . . . . . . 50495 1 48 . 1 1 65 65 THR N N 15 . 1 1 65 65 THR H H 1 0.7695 1.55E-03 . . . . . . . . . . 50495 1 49 . 1 1 69 69 ALA N N 15 . 1 1 69 69 ALA H H 1 0.7831 0.0578 . . . . . . . . . . 50495 1 50 . 1 1 70 70 ASP N N 15 . 1 1 70 70 ASP H H 1 0.8016 0.0254 . . . . . . . . . . 50495 1 51 . 1 1 73 73 LEU N N 15 . 1 1 73 73 LEU H H 1 0.5793 5.76E-03 . . . . . . . . . . 50495 1 52 . 1 1 75 75 ALA N N 15 . 1 1 75 75 ALA H H 1 0.732 0.0317 . . . . . . . . . . 50495 1 53 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.6779 0.0345 . . . . . . . . . . 50495 1 54 . 1 1 79 79 VAL N N 15 . 1 1 79 79 VAL H H 1 0.7667 0.0315 . . . . . . . . . . 50495 1 55 . 1 1 80 80 SER N N 15 . 1 1 80 80 SER H H 1 0.8462 0.0357 . . . . . . . . . . 50495 1 56 . 1 1 83 83 LEU N N 15 . 1 1 83 83 LEU H H 1 0.8287 0.1163 . . . . . . . . . . 50495 1 57 . 1 1 85 85 ARG N N 15 . 1 1 85 85 ARG H H 1 0.8025 0.0205 . . . . . . . . . . 50495 1 58 . 1 1 87 87 SER N N 15 . 1 1 87 87 SER H H 1 0.8332 0.0433 . . . . . . . . . . 50495 1 59 . 1 1 88 88 ASP N N 15 . 1 1 88 88 ASP H H 1 0.77 0.0381 . . . . . . . . . . 50495 1 60 . 1 1 89 89 ARG N N 15 . 1 1 89 89 ARG H H 1 0.8107 0.0501 . . . . . . . . . . 50495 1 61 . 1 1 90 90 GLU N N 15 . 1 1 90 90 GLU H H 1 0.7745 0.0398 . . . . . . . . . . 50495 1 62 . 1 1 91 91 LEU N N 15 . 1 1 91 91 LEU H H 1 0.792 0.0305 . . . . . . . . . . 50495 1 63 . 1 1 92 92 SER N N 15 . 1 1 92 92 SER H H 1 0.7592 0.0624 . . . . . . . . . . 50495 1 64 . 1 1 95 95 MET N N 15 . 1 1 95 95 MET H H 1 0.8149 2.26E-03 . . . . . . . . . . 50495 1 65 . 1 1 96 96 GLU N N 15 . 1 1 96 96 GLU H H 1 0.7288 0.0131 . . . . . . . . . . 50495 1 66 . 1 1 97 97 PHE N N 15 . 1 1 97 97 PHE H H 1 0.7572 0.0123 . . . . . . . . . . 50495 1 67 . 1 1 98 98 GLN N N 15 . 1 1 98 98 GLN H H 1 0.799 0.0336 . . . . . . . . . . 50495 1 68 . 1 1 99 99 TYR N N 15 . 1 1 99 99 TYR H H 1 0.8712 0.0569 . . . . . . . . . . 50495 1 69 . 1 1 100 100 LEU N N 15 . 1 1 100 100 LEU H H 1 0.8618 0.075 . . . . . . . . . . 50495 1 70 . 1 1 102 102 ASP N N 15 . 1 1 102 102 ASP H H 1 0.6133 7.52E-03 . . . . . . . . . . 50495 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 50495 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name R1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-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 1 'T1/R1 relaxation' . . . 50495 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 . . 50495 1 2 $software_2 . . 50495 1 3 $software_3 . . 50495 1 4 $software_4 . . 50495 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 2 2 THR N N 15 1.4009 0.0427 . . . . . 50495 1 2 . 1 1 3 3 ALA N N 15 1.4751 0.0319 . . . . . 50495 1 3 . 1 1 5 5 LEU N N 15 0.9015 0.0545 . . . . . 50495 1 4 . 1 1 6 6 LYS N N 15 0.7636 0.0809 . . . . . 50495 1 5 . 1 1 7 7 ILE N N 15 0.7037 0.099 . . . . . 50495 1 6 . 1 1 8 8 CYS N N 15 0.6866 0.1193 . . . . . 50495 1 7 . 1 1 9 9 ARG N N 15 0.7735 0.0642 . . . . . 50495 1 8 . 1 1 10 10 VAL N N 15 0.7234 0.0527 . . . . . 50495 1 9 . 1 1 12 12 ARG N N 15 0.7557 0.0402 . . . . . 50495 1 10 . 1 1 13 13 ASN N N 15 0.8103 0.0498 . . . . . 50495 1 11 . 1 1 14 14 SER N N 15 0.7467 0.0427 . . . . . 50495 1 12 . 1 1 15 15 GLY N N 15 0.7671 0.0669 . . . . . 50495 1 13 . 1 1 16 16 SER N N 15 0.7529 0.0662 . . . . . 50495 1 14 . 1 1 17 17 CYS N N 15 0.7599 0.0898 . . . . . 50495 1 15 . 1 1 19 19 GLY N N 15 0.8687 0.069 . . . . . 50495 1 16 . 1 1 20 20 GLY N N 15 0.7671 0.0776 . . . . . 50495 1 17 . 1 1 23 23 ILE N N 15 0.7301 0.0721 . . . . . 50495 1 18 . 1 1 26 26 LEU N N 15 0.7494 0.0895 . . . . . 50495 1 19 . 1 1 28 28 ASP N N 15 0.7303 0.0798 . . . . . 50495 1 20 . 1 1 29 29 LYS N N 15 0.8208 0.0741 . . . . . 50495 1 21 . 1 1 33 33 GLU N N 15 0.7194 0.0477 . . . . . 50495 1 22 . 1 1 34 34 ASP N N 15 0.7385 0.0497 . . . . . 50495 1 23 . 1 1 35 35 ILE N N 15 0.8519 0.0405 . . . . . 50495 1 24 . 1 1 37 37 VAL N N 15 0.7071 0.0648 . . . . . 50495 1 25 . 1 1 38 38 TYR N N 15 0.8334 0.0765 . . . . . 50495 1 26 . 1 1 39 39 PHE N N 15 0.7344 0.0705 . . . . . 50495 1 27 . 1 1 40 40 THR N N 15 0.7679 0.0645 . . . . . 50495 1 28 . 1 1 41 41 GLY N N 15 0.7642 0.0838 . . . . . 50495 1 29 . 1 1 43 43 GLY N N 15 0.839 0.0562 . . . . . 50495 1 30 . 1 1 44 44 TRP N N 15 0.8213 0.0372 . . . . . 50495 1 31 . 1 1 45 45 GLU N N 15 0.739 0.0424 . . . . . 50495 1 32 . 1 1 46 46 ALA N N 15 0.691 0.0469 . . . . . 50495 1 33 . 1 1 47 47 ARG N N 15 0.7993 0.0447 . . . . . 50495 1 34 . 1 1 48 48 GLY N N 15 0.7772 0.1032 . . . . . 50495 1 35 . 1 1 49 49 SER N N 15 0.8061 0.0638 . . . . . 50495 1 36 . 1 1 50 50 PHE N N 15 0.7661 0.0439 . . . . . 50495 1 37 . 1 1 51 51 SER N N 15 0.7603 0.0699 . . . . . 50495 1 38 . 1 1 53 53 ALA N N 15 0.9268 0.0525 . . . . . 50495 1 39 . 1 1 54 54 ASP N N 15 0.7924 0.0598 . . . . . 50495 1 40 . 1 1 55 55 VAL N N 15 0.8022 0.0435 . . . . . 50495 1 41 . 1 1 56 56 HIS N N 15 0.7128 0.0924 . . . . . 50495 1 42 . 1 1 58 58 GLN N N 15 0.6857 0.1024 . . . . . 50495 1 43 . 1 1 59 59 PHE N N 15 0.7081 0.055 . . . . . 50495 1 44 . 1 1 60 60 ALA N N 15 0.7407 0.0424 . . . . . 50495 1 45 . 1 1 61 61 ILE N N 15 0.7857 0.0697 . . . . . 50495 1 46 . 1 1 62 62 VAL N N 15 0.7499 0.0656 . . . . . 50495 1 47 . 1 1 64 64 ARG N N 15 0.7996 0.0813 . . . . . 50495 1 48 . 1 1 65 65 THR N N 15 0.67 0.076 . . . . . 50495 1 49 . 1 1 69 69 ALA N N 15 0.6919 0.0601 . . . . . 50495 1 50 . 1 1 70 70 ASP N N 15 0.6728 0.0785 . . . . . 50495 1 51 . 1 1 73 73 LEU N N 15 0.7949 0.0438 . . . . . 50495 1 52 . 1 1 75 75 ALA N N 15 0.6959 0.0401 . . . . . 50495 1 53 . 1 1 77 77 VAL N N 15 0.7097 0.0501 . . . . . 50495 1 54 . 1 1 79 79 VAL N N 15 0.6318 0.058 . . . . . 50495 1 55 . 1 1 80 80 SER N N 15 0.758 0.0622 . . . . . 50495 1 56 . 1 1 83 83 LEU N N 15 0.8459 0.0732 . . . . . 50495 1 57 . 1 1 85 85 ARG N N 15 0.815 0.0872 . . . . . 50495 1 58 . 1 1 87 87 SER N N 15 0.7354 0.0642 . . . . . 50495 1 59 . 1 1 88 88 ASP N N 15 0.7873 0.0591 . . . . . 50495 1 60 . 1 1 89 89 ARG N N 15 0.824 0.0743 . . . . . 50495 1 61 . 1 1 90 90 GLU N N 15 0.7724 0.0454 . . . . . 50495 1 62 . 1 1 91 91 LEU N N 15 0.7334 0.0549 . . . . . 50495 1 63 . 1 1 92 92 SER N N 15 0.796 0.0687 . . . . . 50495 1 64 . 1 1 95 95 MET N N 15 0.833 0.0518 . . . . . 50495 1 65 . 1 1 96 96 GLU N N 15 0.6918 0.0413 . . . . . 50495 1 66 . 1 1 97 97 PHE N N 15 0.7003 0.052 . . . . . 50495 1 67 . 1 1 98 98 GLN N N 15 0.6161 0.0622 . . . . . 50495 1 68 . 1 1 99 99 TYR N N 15 0.6933 0.0535 . . . . . 50495 1 69 . 1 1 100 100 LEU N N 15 0.6637 0.0712 . . . . . 50495 1 70 . 1 1 102 102 ASP N N 15 0.766 0.0431 . . . . . 50495 1 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 50495 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name R2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _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 'T2/R2 relaxation' . . . 50495 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 . . 50495 1 2 $software_2 . . 50495 1 3 $software_3 . . 50495 1 4 $software_4 . . 50495 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 2 2 THR N N 15 5.843 0.0966 . . . . . . . 50495 1 2 . 1 1 3 3 ALA N N 15 8.8748 0.0829 . . . . . . . 50495 1 3 . 1 1 5 5 LEU N N 15 16.9384 0.3304 . . . . . . . 50495 1 4 . 1 1 6 6 LYS N N 15 19.807 0.6076 . . . . . . . 50495 1 5 . 1 1 7 7 ILE N N 15 21.9355 1.0633 . . . . . . . 50495 1 6 . 1 1 8 8 CYS N N 15 21.2539 0.8945 . . . . . . . 50495 1 7 . 1 1 9 9 ARG N N 15 21.0436 0.5376 . . . . . . . 50495 1 8 . 1 1 10 10 VAL N N 15 20.1018 0.4119 . . . . . . . 50495 1 9 . 1 1 12 12 ARG N N 15 23.2623 0.3336 . . . . . . . 50495 1 10 . 1 1 13 13 ASN N N 15 20.0825 0.3959 . . . . . . . 50495 1 11 . 1 1 14 14 SER N N 15 23.4537 0.3907 . . . . . . . 50495 1 12 . 1 1 15 15 GLY N N 15 23.5288 0.6893 . . . . . . . 50495 1 13 . 1 1 16 16 SER N N 15 20.8331 0.4761 . . . . . . . 50495 1 14 . 1 1 17 17 CYS N N 15 25.0865 0.8986 . . . . . . . 50495 1 15 . 1 1 19 19 GLY N N 15 18.6695 0.5333 . . . . . . . 50495 1 16 . 1 1 20 20 GLY N N 15 21.7823 0.7889 . . . . . . . 50495 1 17 . 1 1 23 23 ILE N N 15 21.6454 0.6889 . . . . . . . 50495 1 18 . 1 1 26 26 LEU N N 15 21.6122 0.7783 . . . . . . . 50495 1 19 . 1 1 28 28 ASP N N 15 28.4145 0.6626 . . . . . . . 50495 1 20 . 1 1 29 29 LYS N N 15 22.19 0.621 . . . . . . . 50495 1 21 . 1 1 33 33 GLU N N 15 23.9433 0.494 . . . . . . . 50495 1 22 . 1 1 34 34 ASP N N 15 23.6515 0.5136 . . . . . . . 50495 1 23 . 1 1 35 35 ILE N N 15 22.4934 0.3254 . . . . . . . 50495 1 24 . 1 1 37 37 VAL N N 15 21.1424 0.544 . . . . . . . 50495 1 25 . 1 1 38 38 TYR N N 15 20.4359 0.719 . . . . . . . 50495 1 26 . 1 1 39 39 PHE N N 15 18.8677 0.6453 . . . . . . . 50495 1 27 . 1 1 40 40 THR N N 15 22.4576 0.6196 . . . . . . . 50495 1 28 . 1 1 41 41 GLY N N 15 23.4415 0.8187 . . . . . . . 50495 1 29 . 1 1 43 43 GLY N N 15 18.3473 0.395 . . . . . . . 50495 1 30 . 1 1 44 44 TRP N N 15 20.4148 0.3019 . . . . . . . 50495 1 31 . 1 1 45 45 GLU N N 15 22.874 0.3883 . . . . . . . 50495 1 32 . 1 1 46 46 ALA N N 15 19.8321 0.371 . . . . . . . 50495 1 33 . 1 1 47 47 ARG N N 15 20.1367 0.3653 . . . . . . . 50495 1 34 . 1 1 48 48 GLY N N 15 20.1737 1.0035 . . . . . . . 50495 1 35 . 1 1 49 49 SER N N 15 23.0743 0.5917 . . . . . . . 50495 1 36 . 1 1 50 50 PHE N N 15 21.907 0.4022 . . . . . . . 50495 1 37 . 1 1 51 51 SER N N 15 24.9598 0.7473 . . . . . . . 50495 1 38 . 1 1 53 53 ALA N N 15 23.5918 0.4487 . . . . . . . 50495 1 39 . 1 1 54 54 ASP N N 15 23.6316 0.5519 . . . . . . . 50495 1 40 . 1 1 55 55 VAL N N 15 21.3796 0.3653 . . . . . . . 50495 1 41 . 1 1 56 56 HIS N N 15 21.5266 0.9696 . . . . . . . 50495 1 42 . 1 1 58 58 GLN N N 15 22.8194 1.1218 . . . . . . . 50495 1 43 . 1 1 59 59 PHE N N 15 21.4666 0.5536 . . . . . . . 50495 1 44 . 1 1 60 60 ALA N N 15 22.8626 0.4152 . . . . . . . 50495 1 45 . 1 1 61 61 ILE N N 15 20.3391 0.5058 . . . . . . . 50495 1 46 . 1 1 62 62 VAL N N 15 22.2854 0.5773 . . . . . . . 50495 1 47 . 1 1 64 64 ARG N N 15 23.4573 0.7036 . . . . . . . 50495 1 48 . 1 1 65 65 THR N N 15 22.9758 0.6987 . . . . . . . 50495 1 49 . 1 1 69 69 ALA N N 15 19.3215 0.4851 . . . . . . . 50495 1 50 . 1 1 70 70 ASP N N 15 19.8305 0.5719 . . . . . . . 50495 1 51 . 1 1 73 73 LEU N N 15 18.268 0.3046 . . . . . . . 50495 1 52 . 1 1 75 75 ALA N N 15 19.1408 0.3213 . . . . . . . 50495 1 53 . 1 1 77 77 VAL N N 15 21.9913 0.4555 . . . . . . . 50495 1 54 . 1 1 79 79 VAL N N 15 25.3176 0.6762 . . . . . . . 50495 1 55 . 1 1 80 80 SER N N 15 23.2995 0.5981 . . . . . . . 50495 1 56 . 1 1 83 83 LEU N N 15 20.2922 0.5829 . . . . . . . 50495 1 57 . 1 1 85 85 ARG N N 15 23.2376 0.8021 . . . . . . . 50495 1 58 . 1 1 87 87 SER N N 15 22.1531 0.5503 . . . . . . . 50495 1 59 . 1 1 88 88 ASP N N 15 26.3113 0.6366 . . . . . . . 50495 1 60 . 1 1 89 89 ARG N N 15 23.6091 0.7139 . . . . . . . 50495 1 61 . 1 1 90 90 GLU N N 15 22.6721 0.4137 . . . . . . . 50495 1 62 . 1 1 91 91 LEU N N 15 20.4725 0.4274 . . . . . . . 50495 1 63 . 1 1 92 92 SER N N 15 19.8418 0.5179 . . . . . . . 50495 1 64 . 1 1 95 95 MET N N 15 19.8462 0.407 . . . . . . . 50495 1 65 . 1 1 96 96 GLU N N 15 19.1282 0.3064 . . . . . . . 50495 1 66 . 1 1 97 97 PHE N N 15 24.1764 0.5036 . . . . . . . 50495 1 67 . 1 1 98 98 GLN N N 15 25.2282 0.6645 . . . . . . . 50495 1 68 . 1 1 99 99 TYR N N 15 21.8206 0.4931 . . . . . . . 50495 1 69 . 1 1 100 100 LEU N N 15 22.1684 0.7178 . . . . . . . 50495 1 70 . 1 1 102 102 ASP N N 15 22.2426 0.3682 . . . . . . . 50495 1 stop_ save_