data_5839 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5839 _Entry.Title ; Characterization of the overall and local dynamics of a protein with intermediate rotational anisotropy: Differentiating between conformational exchange and anisotropic diffusion in the B3 domain of protein G ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-06-22 _Entry.Accession_date 2003-06-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jennifer Hall . B. . 5839 2 David Fushman . . . 5839 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_T1_relaxation 1 5839 heteronucl_T2_relaxation 1 5839 heteronucl_NOEs 1 5839 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'T1 relaxation values' 51 5839 'T2 relaxation values' 51 5839 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 . . 2007-06-11 . update author 'add related entry' 5839 2 . . 2002-01-01 . original author 'original release' 5839 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15283 'Solid-State C and N Chemical Shifts of GB3' 5839 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5839 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22855801 _Citation.DOI . _Citation.PubMed_ID 12975584 _Citation.Full_citation . _Citation.Title ; Characterization of the Overall and Local Dynamics of a Protein with Intermediate Rotational Anisotropy: Differentiating Between Conformational Exchange and Anisotropic Diffusion in the B3 Domain of Protein G ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 3 _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 261 _Citation.Page_last 275 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jennifer Hall . B. . 5839 1 2 David Fushman . . . 5839 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5839 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9054979 _Citation.Full_citation ; Fushman, D., Cahill, S. and Cowburn, D. (1997) J. Mol. Biol., 266, 173-194. ; _Citation.Title 'The main-chain dynamics of the dynamin pleckstrin homology (PH) domain in solution: analysis of 15N relaxation with monomer/dimer equilibration.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 266 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 173 _Citation.Page_last 194 _Citation.Year 1997 _Citation.Details ; The backbone dynamics of the pleckstrin homology (PH) domain from dynamin were studied by 15N NMR relaxation (R1 and R2) and steady state heteronuclear 15N [1H] nuclear Overhauser effect measurements at 500 and 600 MHz, at protein concentrations of 1.7 mM and 300 microM, and by molecular dynamics (MD) simulations. The analysis was performed using the model-free approach. The method was extended in order to account for observed partial (equilibrium) dimerization of the protein at NMR concentrations. A model is developed that takes into account both rapid monomer-dimer exchange and anisotropy of the over-all rotation of the dimer. The data show complex dynamics of the dynamin PH domain. Internal motions in elements of the secondary structure are restricted, as inferred from the high value of the order parameter (S2 approximately 0.9) and from the local correlation time < 100 ps. Of the four extended loop regions that are disordered in the NMR-derived solution structure of the protein, loops beta 1/beta 2 and beta 5/beta 6 are involved in a large-amplitude (S2 down to 0.2 to 0.3) subnanosecond to nanosecond time-scale motion. Reorientation of the loops beta 3/beta 4 and beta 6/beta 7, in contrast, is restricted, characterized by the values of order parameter S2 approximately 0.9 more typical of the protein core. These loops, however, are involved in much slower processes of motion resulting in a conformational exchange on a microsecond to submillisecond time scale. The motions of the terminal regions (residues 1 to 10, 122 to 125) are practically unrestricted (S2 down to 0.05, characteristic times in nanosecond time scale), suggesting that these parts of the sequence do not participate in the protein fold. The analysis shows a larger sensitivity of the 15N relaxation data to protein microdynamic parameters (S2, tau loc) when protein molecular mass (tau c) increases. The use of negative values of the steady state 15N[1H] NOEs as an indicator of the residues not belonging to the folded structure is suggested. The amplitudes of local motion observed in the MD simulation are in a good-agreement with the NMR data for the amide NH groups located in the protein core. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Fushman D. . . 5839 2 2 S. Cahill S. . . 5839 2 3 D. Cowburn D. . . 5839 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_GB3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_GB3 _Assembly.Entry_ID 5839 _Assembly.ID 1 _Assembly.Name GB3 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5839 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'GB3 subunit 1' 1 $GB3 . . . native . . . . . 5839 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1IGD . . . . . ; 6 N-terminal residues have been removed and residue numbers have been adjusted accordingly. Residues Thr-6 and Thr-7 have been replaced by Met-1 and Gln-2 in the molecule studied here. ; 5839 1 . PDB 2IGD . . . . . ; 6 N-terminal residues have been removed and residue numbers have been adjusted accordingly. Residues Thr-6 and Thr-7 have been replaced by Met-1 and Gln-2 in the molecule studied here. ; 5839 1 . PDB 2IGH . . . . . ; 6 N-terminal residues have been removed and residue numbers have been adjusted accordingly. Residues Thr-6 and Thr-7 have been replaced by Met-1 and Gln-2 in the molecule studied here. ; 5839 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID GB3 system 5839 1 GB3 abbreviation 5839 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GB3 _Entity.Sf_category entity _Entity.Sf_framecode GB3 _Entity.Entry_ID 5839 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'B3 domain of Streptococcal protein G' _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 ; MQYKLVINGKTLKGETTTKA VDAETAEKAFKQYANDNGVD GVWTYDDATKTFTVTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15283 . GB3 . . . . . 100.00 56 100.00 100.00 4.05e-30 . . . . 5839 1 2 no BMRB 18531 . GB3 . . . . . 100.00 56 100.00 100.00 4.05e-30 . . . . 5839 1 3 no BMRB 2575 . "IgG Fc region-binding protein" . . . . . 100.00 56 98.21 98.21 4.80e-29 . . . . 5839 1 4 no PDB 1IGC . "Igg1 Fab Fragment (Mopc21) Complex With Domain Iii Of Protein G From Streptococcus" . . . . . 96.43 61 100.00 100.00 2.16e-28 . . . . 5839 1 5 no PDB 1IGD . "The Third Igg-Binding Domain From Streptococcal Protein G: An Analysis By X-Ray Crystallography Of The Structure Alone And In A" . . . . . 96.43 61 100.00 100.00 2.16e-28 . . . . 5839 1 6 no PDB 1P7E . "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 4.05e-30 . . . . 5839 1 7 no PDB 1P7F . "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 4.05e-30 . . . . 5839 1 8 no PDB 1PGX . "The 1.66 Angstroms X-Ray Structure Of The B2 Immunoglobulin- Binding Domain Of Streptococcal Protein G And Comparison To The Nm" . . . . . 96.43 83 100.00 100.00 1.08e-28 . . . . 5839 1 9 no PDB 2IGD . "Anisotropic Structure Of Protein G Igg-Binding Domain Iii At 1.1 Angstrom Resolution" . . . . . 96.43 61 100.00 100.00 2.16e-28 . . . . 5839 1 10 no PDB 2IGH . "Determination Of The Solution Structures Of Domains Ii And Iii Of Protein G From Streptococcus By 1h Nmr" . . . . . 96.43 61 100.00 100.00 2.33e-28 . . . . 5839 1 11 no PDB 2LUM . "Three-State Ensemble Obtained From Enoes Of The Third Immunoglobulin Binding Domain Of Protein G (Gb3)" . . . . . 100.00 56 100.00 100.00 4.05e-30 . . . . 5839 1 12 no PDB 2NMQ . "Simultaneous Determination Of Protein Structure And Dynamics Using Rdcs" . . . . . 96.43 55 100.00 100.00 3.57e-28 . . . . 5839 1 13 no PDB 2OED . "Gb3 Solution Structure Obtained By Refinement Of X-Ray Structure With Dipolar Couplings" . . . . . 100.00 56 100.00 100.00 4.05e-30 . . . . 5839 1 14 no GB AAA26921 . "mag [Streptococcus dysgalactiae]" . . . . . 96.43 413 98.15 100.00 7.02e-27 . . . . 5839 1 15 no GB AAB27024 . "protein G IgG Fc binding domain [Streptococcus sp. CMCC 32138]" . . . . . 96.43 60 98.15 98.15 1.38e-27 . . . . 5839 1 16 no GB ABL60854 . "NTAP(GS) [Expression vector pCeMM-NTAP(GS)-Gw]" . . . . . 96.43 176 100.00 100.00 3.39e-27 . . . . 5839 1 17 no GB ABL60859 . "CTAP(SG) [Expression vector pCeMM-CTAP(SG)-Gw]" . . . . . 96.43 190 100.00 100.00 4.28e-27 . . . . 5839 1 18 no GB ABO76907 . "NTAP(GS) [Expression vector pCeMM-NTAP(GS)]" . . . . . 96.43 176 100.00 100.00 3.39e-27 . . . . 5839 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'B3 domain of Streptococcal protein G' common 5839 1 GB3 abbreviation 5839 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 . 5839 1 2 . GLN . 5839 1 3 . TYR . 5839 1 4 . LYS . 5839 1 5 . LEU . 5839 1 6 . VAL . 5839 1 7 . ILE . 5839 1 8 . ASN . 5839 1 9 . GLY . 5839 1 10 . LYS . 5839 1 11 . THR . 5839 1 12 . LEU . 5839 1 13 . LYS . 5839 1 14 . GLY . 5839 1 15 . GLU . 5839 1 16 . THR . 5839 1 17 . THR . 5839 1 18 . THR . 5839 1 19 . LYS . 5839 1 20 . ALA . 5839 1 21 . VAL . 5839 1 22 . ASP . 5839 1 23 . ALA . 5839 1 24 . GLU . 5839 1 25 . THR . 5839 1 26 . ALA . 5839 1 27 . GLU . 5839 1 28 . LYS . 5839 1 29 . ALA . 5839 1 30 . PHE . 5839 1 31 . LYS . 5839 1 32 . GLN . 5839 1 33 . TYR . 5839 1 34 . ALA . 5839 1 35 . ASN . 5839 1 36 . ASP . 5839 1 37 . ASN . 5839 1 38 . GLY . 5839 1 39 . VAL . 5839 1 40 . ASP . 5839 1 41 . GLY . 5839 1 42 . VAL . 5839 1 43 . TRP . 5839 1 44 . THR . 5839 1 45 . TYR . 5839 1 46 . ASP . 5839 1 47 . ASP . 5839 1 48 . ALA . 5839 1 49 . THR . 5839 1 50 . LYS . 5839 1 51 . THR . 5839 1 52 . PHE . 5839 1 53 . THR . 5839 1 54 . VAL . 5839 1 55 . THR . 5839 1 56 . GLU . 5839 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 5839 1 . GLN 2 2 5839 1 . TYR 3 3 5839 1 . LYS 4 4 5839 1 . LEU 5 5 5839 1 . VAL 6 6 5839 1 . ILE 7 7 5839 1 . ASN 8 8 5839 1 . GLY 9 9 5839 1 . LYS 10 10 5839 1 . THR 11 11 5839 1 . LEU 12 12 5839 1 . LYS 13 13 5839 1 . GLY 14 14 5839 1 . GLU 15 15 5839 1 . THR 16 16 5839 1 . THR 17 17 5839 1 . THR 18 18 5839 1 . LYS 19 19 5839 1 . ALA 20 20 5839 1 . VAL 21 21 5839 1 . ASP 22 22 5839 1 . ALA 23 23 5839 1 . GLU 24 24 5839 1 . THR 25 25 5839 1 . ALA 26 26 5839 1 . GLU 27 27 5839 1 . LYS 28 28 5839 1 . ALA 29 29 5839 1 . PHE 30 30 5839 1 . LYS 31 31 5839 1 . GLN 32 32 5839 1 . TYR 33 33 5839 1 . ALA 34 34 5839 1 . ASN 35 35 5839 1 . ASP 36 36 5839 1 . ASN 37 37 5839 1 . GLY 38 38 5839 1 . VAL 39 39 5839 1 . ASP 40 40 5839 1 . GLY 41 41 5839 1 . VAL 42 42 5839 1 . TRP 43 43 5839 1 . THR 44 44 5839 1 . TYR 45 45 5839 1 . ASP 46 46 5839 1 . ASP 47 47 5839 1 . ALA 48 48 5839 1 . THR 49 49 5839 1 . LYS 50 50 5839 1 . THR 51 51 5839 1 . PHE 52 52 5839 1 . THR 53 53 5839 1 . VAL 54 54 5839 1 . THR 55 55 5839 1 . GLU 56 56 5839 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5839 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GB3 . 1301 organism . Streptococcus . . . Eubacteria . Streptococcus . . . . . . . . . . . . . . . . . . . . . . 5839 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5839 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GB3 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5839 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 5839 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'B3 domain of Streptococcal protein G' [U-15N] . . 1 $GB3 . . 1.8 . . mM . . . . 5839 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 5839 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 0.2 n/a 5839 1 temperature 297 1 K 5839 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5839 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.0 _Software.Details 'Bruker Instruments' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 5839 1 stop_ save_ save_RELAXFIT _Software.Sf_category software _Software.Sf_framecode RELAXFIT _Software.Entry_ID 5839 _Software.ID 2 _Software.Name RELAXFIT _Software.Version . _Software.Details ; In-house developed software for fitting relaxation data to relaxation curve. Fushman, D., Cahill, S. and Cowburn, D. (1997) J. Mol. Biol., 266, 173-194. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'curve fitting' 5839 2 'error estimation' 5839 2 stop_ save_ save_AUTOPICK _Software.Sf_category software _Software.Sf_framecode AUTOPICK _Software.Entry_ID 5839 _Software.ID 3 _Software.Name AUTOPICK _Software.Version . _Software.Details ; In-house developed software for automatic peak picking, lineshape fitting, and peak integration. Fushman, D., Cahill, S. and Cowburn, D. (1997) J. Mol. Biol., 266, 173-194. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 5839 3 'intensity calculation' 5839 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5839 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5839 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 5839 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5839 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '15N R1' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5839 1 2 '15N R2' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5839 1 3 '15N-1H NOE' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5839 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5839 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '15N R1' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5839 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '15N R2' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5839 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '15N-1H NOE' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE_set_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE_set_1 _Heteronucl_NOE_list.Entry_ID 5839 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_one _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type . _Heteronucl_NOE_list.NOE_ref_val . _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 . . 1 $sample_one . 5839 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 GLN N N 15 . 1 1 2 2 GLN H H 1 0.646 0.004 . . . . . . . . . . 5839 1 2 . 1 1 3 3 TYR N N 15 . 1 1 3 3 TYR H H 1 0.706 0.004 . . . . . . . . . . 5839 1 3 . 1 1 4 4 LYS N N 15 . 1 1 4 4 LYS H H 1 0.700 0.004 . . . . . . . . . . 5839 1 4 . 1 1 5 5 LEU N N 15 . 1 1 5 5 LEU H H 1 0.713 0.004 . . . . . . . . . . 5839 1 5 . 1 1 6 6 VAL N N 15 . 1 1 6 6 VAL H H 1 0.714 0.004 . . . . . . . . . . 5839 1 6 . 1 1 7 7 ILE N N 15 . 1 1 7 7 ILE H H 1 0.699 0.004 . . . . . . . . . . 5839 1 7 . 1 1 8 8 ASN N N 15 . 1 1 8 8 ASN H H 1 0.699 0.004 . . . . . . . . . . 5839 1 8 . 1 1 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 0.684 0.004 . . . . . . . . . . 5839 1 9 . 1 1 10 10 LYS N N 15 . 1 1 10 10 LYS H H 1 0.647 0.003 . . . . . . . . . . 5839 1 10 . 1 1 11 11 THR N N 15 . 1 1 11 11 THR H H 1 0.608 0.004 . . . . . . . . . . 5839 1 11 . 1 1 12 12 LEU N N 15 . 1 1 12 12 LEU H H 1 0.597 0.003 . . . . . . . . . . 5839 1 12 . 1 1 13 13 LYS N N 15 . 1 1 13 13 LYS H H 1 0.627 0.004 . . . . . . . . . . 5839 1 13 . 1 1 14 14 GLY N N 15 . 1 1 14 14 GLY H H 1 0.656 0.003 . . . . . . . . . . 5839 1 14 . 1 1 16 16 THR N N 15 . 1 1 16 16 THR H H 1 0.699 0.003 . . . . . . . . . . 5839 1 15 . 1 1 17 17 THR N N 15 . 1 1 17 17 THR H H 1 0.680 0.004 . . . . . . . . . . 5839 1 16 . 1 1 18 18 THR N N 15 . 1 1 18 18 THR H H 1 0.708 0.003 . . . . . . . . . . 5839 1 17 . 1 1 19 19 LYS N N 15 . 1 1 19 19 LYS H H 1 0.687 0.004 . . . . . . . . . . 5839 1 18 . 1 1 20 20 ALA N N 15 . 1 1 20 20 ALA H H 1 0.680 0.003 . . . . . . . . . . 5839 1 19 . 1 1 21 21 VAL N N 15 . 1 1 21 21 VAL H H 1 0.688 0.003 . . . . . . . . . . 5839 1 20 . 1 1 22 22 ASP N N 15 . 1 1 22 22 ASP H H 1 0.702 0.003 . . . . . . . . . . 5839 1 21 . 1 1 23 23 ALA N N 15 . 1 1 23 23 ALA H H 1 0.757 0.003 . . . . . . . . . . 5839 1 22 . 1 1 24 24 GLU N N 15 . 1 1 24 24 GLU H H 1 0.741 0.003 . . . . . . . . . . 5839 1 23 . 1 1 26 26 ALA N N 15 . 1 1 26 26 ALA H H 1 0.750 0.003 . . . . . . . . . . 5839 1 24 . 1 1 28 28 LYS N N 15 . 1 1 28 28 LYS H H 1 0.734 0.003 . . . . . . . . . . 5839 1 25 . 1 1 29 29 ALA N N 15 . 1 1 29 29 ALA H H 1 0.741 0.003 . . . . . . . . . . 5839 1 26 . 1 1 30 30 PHE N N 15 . 1 1 30 30 PHE H H 1 0.740 0.003 . . . . . . . . . . 5839 1 27 . 1 1 31 31 LYS N N 15 . 1 1 31 31 LYS H H 1 0.747 0.003 . . . . . . . . . . 5839 1 28 . 1 1 32 32 GLN N N 15 . 1 1 32 32 GLN H H 1 0.742 0.003 . . . . . . . . . . 5839 1 29 . 1 1 33 33 TYR N N 15 . 1 1 33 33 TYR H H 1 0.742 0.003 . . . . . . . . . . 5839 1 30 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.754 0.003 . . . . . . . . . . 5839 1 31 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.762 0.003 . . . . . . . . . . 5839 1 32 . 1 1 37 37 ASN N N 15 . 1 1 37 37 ASN H H 1 0.733 0.004 . . . . . . . . . . 5839 1 33 . 1 1 38 38 GLY N N 15 . 1 1 38 38 GLY H H 1 0.722 0.003 . . . . . . . . . . 5839 1 34 . 1 1 39 39 VAL N N 15 . 1 1 39 39 VAL H H 1 0.720 0.004 . . . . . . . . . . 5839 1 35 . 1 1 40 40 ASP N N 15 . 1 1 40 40 ASP H H 1 0.591 0.003 . . . . . . . . . . 5839 1 36 . 1 1 41 41 GLY N N 15 . 1 1 41 41 GLY H H 1 0.422 0.002 . . . . . . . . . . 5839 1 37 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.723 0.004 . . . . . . . . . . 5839 1 38 . 1 1 43 43 TRP N N 15 . 1 1 43 43 TRP H H 1 0.704 0.004 . . . . . . . . . . 5839 1 39 . 1 1 44 44 THR N N 15 . 1 1 44 44 THR H H 1 0.710 0.004 . . . . . . . . . . 5839 1 40 . 1 1 45 45 TYR N N 15 . 1 1 45 45 TYR H H 1 0.730 0.004 . . . . . . . . . . 5839 1 41 . 1 1 46 46 ASP N N 15 . 1 1 46 46 ASP H H 1 0.714 0.004 . . . . . . . . . . 5839 1 42 . 1 1 47 47 ASP N N 15 . 1 1 47 47 ASP H H 1 0.703 0.003 . . . . . . . . . . 5839 1 43 . 1 1 48 48 ALA N N 15 . 1 1 48 48 ALA H H 1 0.708 0.003 . . . . . . . . . . 5839 1 44 . 1 1 49 49 THR N N 15 . 1 1 49 49 THR H H 1 0.738 0.004 . . . . . . . . . . 5839 1 45 . 1 1 50 50 LYS N N 15 . 1 1 50 50 LYS H H 1 0.715 0.003 . . . . . . . . . . 5839 1 46 . 1 1 51 51 THR N N 15 . 1 1 51 51 THR H H 1 0.719 0.004 . . . . . . . . . . 5839 1 47 . 1 1 52 52 PHE N N 15 . 1 1 52 52 PHE H H 1 0.727 0.005 . . . . . . . . . . 5839 1 48 . 1 1 53 53 THR N N 15 . 1 1 53 53 THR H H 1 0.704 0.004 . . . . . . . . . . 5839 1 49 . 1 1 54 54 VAL N N 15 . 1 1 54 54 VAL H H 1 0.705 0.004 . . . . . . . . . . 5839 1 50 . 1 1 55 55 THR N N 15 . 1 1 55 55 THR H H 1 0.708 0.004 . . . . . . . . . . 5839 1 51 . 1 1 56 56 GLU N N 15 . 1 1 56 56 GLU H H 1 0.681 0.004 . . . . . . . . . . 5839 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_15N_T1_set_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode 15N_T1_set_1 _Heteronucl_T1_list.Entry_ID 5839 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_one _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _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 $sample_one . 5839 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 GLN N . . 0.441 0.0015 . . . . . 5839 1 2 . 1 1 3 3 TYR N . . 0.439 0.0006 . . . . . 5839 1 3 . 1 1 4 4 LYS N . . 0.424 0.0000 . . . . . 5839 1 4 . 1 1 5 5 LEU N . . 0.417 0.0017 . . . . . 5839 1 5 . 1 1 6 6 VAL N . . 0.422 0.0013 . . . . . 5839 1 6 . 1 1 7 7 ILE N . . 0.427 0.0009 . . . . . 5839 1 7 . 1 1 8 8 ASN N . . 0.429 0.0006 . . . . . 5839 1 8 . 1 1 9 9 GLY N . . 0.437 0.0012 . . . . . 5839 1 9 . 1 1 10 10 LYS N . . 0.448 0.0004 . . . . . 5839 1 10 . 1 1 11 11 THR N . . 0.472 0.0006 . . . . . 5839 1 11 . 1 1 12 12 LEU N . . 0.535 0.0009 . . . . . 5839 1 12 . 1 1 13 13 LYS N . . 0.469 0.0005 . . . . . 5839 1 13 . 1 1 14 14 GLY N . . 0.490 0.0011 . . . . . 5839 1 14 . 1 1 16 16 THR N . . 0.439 0.0006 . . . . . 5839 1 15 . 1 1 17 17 THR N . . 0.455 0.0003 . . . . . 5839 1 16 . 1 1 18 18 THR N . . 0.433 0.0008 . . . . . 5839 1 17 . 1 1 19 19 LYS N . . 0.469 0.0005 . . . . . 5839 1 18 . 1 1 20 20 ALA N . . 0.448 0.0003 . . . . . 5839 1 19 . 1 1 21 21 VAL N . . 0.435 0.0003 . . . . . 5839 1 20 . 1 1 22 22 ASP N . . 0.427 0.0003 . . . . . 5839 1 21 . 1 1 23 23 ALA N . . 0.433 0.0012 . . . . . 5839 1 22 . 1 1 24 24 GLU N . . 0.450 0.0007 . . . . . 5839 1 23 . 1 1 26 26 ALA N . . 0.412 0.0007 . . . . . 5839 1 24 . 1 1 28 28 LYS N . . 0.427 0.0006 . . . . . 5839 1 25 . 1 1 29 29 ALA N . . 0.422 0.0006 . . . . . 5839 1 26 . 1 1 30 30 PHE N . . 0.424 0.0007 . . . . . 5839 1 27 . 1 1 31 31 LYS N . . 0.422 0.0007 . . . . . 5839 1 28 . 1 1 32 32 GLN N . . 0.431 0.0011 . . . . . 5839 1 29 . 1 1 33 33 TYR N . . 0.422 0.0009 . . . . . 5839 1 30 . 1 1 34 34 ALA N . . 0.415 0.0004 . . . . . 5839 1 31 . 1 1 36 36 ASP N . . 0.429 0.0007 . . . . . 5839 1 32 . 1 1 37 37 ASN N . . 0.448 0.0007 . . . . . 5839 1 33 . 1 1 38 38 GLY N . . 0.437 0.0017 . . . . . 5839 1 34 . 1 1 39 39 VAL N . . 0.442 0.0005 . . . . . 5839 1 35 . 1 1 40 40 ASP N . . 0.500 0.0008 . . . . . 5839 1 36 . 1 1 41 41 GLY N . . 0.592 0.0024 . . . . . 5839 1 37 . 1 1 42 42 VAL N . . 0.437 0.0005 . . . . . 5839 1 38 . 1 1 43 43 TRP N . . 0.427 0.0007 . . . . . 5839 1 39 . 1 1 44 44 THR N . . 0.426 0.0009 . . . . . 5839 1 40 . 1 1 45 45 TYR N . . 0.448 0.0008 . . . . . 5839 1 41 . 1 1 46 46 ASP N . . 0.429 0.0009 . . . . . 5839 1 42 . 1 1 47 47 ASP N . . 0.448 0.0008 . . . . . 5839 1 43 . 1 1 48 48 ALA N . . 0.472 0.0005 . . . . . 5839 1 44 . 1 1 49 49 THR N . . 0.450 0.0012 . . . . . 5839 1 45 . 1 1 50 50 LYS N . . 0.415 0.0004 . . . . . 5839 1 46 . 1 1 51 51 THR N . . 0.426 0.0014 . . . . . 5839 1 47 . 1 1 52 52 PHE N . . 0.422 0.0010 . . . . . 5839 1 48 . 1 1 53 53 THR N . . 0.435 0.0012 . . . . . 5839 1 49 . 1 1 54 54 VAL N . . 0.410 0.0012 . . . . . 5839 1 50 . 1 1 55 55 THR N . . 0.424 0.0017 . . . . . 5839 1 51 . 1 1 56 56 GLU N . . 0.427 0.0011 . . . . . 5839 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_15N_T2_set_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode 15N_T2_set_1 _Heteronucl_T2_list.Entry_ID 5839 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_one _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Ny _Heteronucl_T2_list.T2_val_units s _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 $sample_one . 5839 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 GLN N . . 0.198 0.0034 . . . . . . . 5839 1 2 . 1 1 3 3 TYR N . . 0.207 0.0011 . . . . . . . 5839 1 3 . 1 1 4 4 LYS N . . 0.196 0.0015 . . . . . . . 5839 1 4 . 1 1 5 5 LEU N . . 0.198 0.0025 . . . . . . . 5839 1 5 . 1 1 6 6 VAL N . . 0.198 0.0044 . . . . . . . 5839 1 6 . 1 1 7 7 ILE N . . 0.204 0.0008 . . . . . . . 5839 1 7 . 1 1 8 8 ASN N . . 0.197 0.0017 . . . . . . . 5839 1 8 . 1 1 9 9 GLY N . . 0.204 0.0021 . . . . . . . 5839 1 9 . 1 1 10 10 LYS N . . 0.211 0.0009 . . . . . . . 5839 1 10 . 1 1 11 11 THR N . . 0.217 0.0019 . . . . . . . 5839 1 11 . 1 1 12 12 LEU N . . 0.265 0.0026 . . . . . . . 5839 1 12 . 1 1 13 13 LYS N . . 0.213 0.0012 . . . . . . . 5839 1 13 . 1 1 14 14 GLY N . . 0.233 0.0038 . . . . . . . 5839 1 14 . 1 1 16 16 THR N . . 0.206 0.0020 . . . . . . . 5839 1 15 . 1 1 17 17 THR N . . 0.211 0.0026 . . . . . . . 5839 1 16 . 1 1 18 18 THR N . . 0.201 0.0013 . . . . . . . 5839 1 17 . 1 1 19 19 LYS N . . 0.221 0.0010 . . . . . . . 5839 1 18 . 1 1 20 20 ALA N . . 0.217 0.0008 . . . . . . . 5839 1 19 . 1 1 21 21 VAL N . . 0.203 0.0016 . . . . . . . 5839 1 20 . 1 1 22 22 ASP N . . 0.190 0.0027 . . . . . . . 5839 1 21 . 1 1 23 23 ALA N . . 0.187 0.0021 . . . . . . . 5839 1 22 . 1 1 24 24 GLU N . . 0.188 0.0008 . . . . . . . 5839 1 23 . 1 1 26 26 ALA N . . 0.185 0.0015 . . . . . . . 5839 1 24 . 1 1 28 28 LYS N . . 0.175 0.0017 . . . . . . . 5839 1 25 . 1 1 29 29 ALA N . . 0.180 0.0013 . . . . . . . 5839 1 26 . 1 1 30 30 PHE N . . 0.180 0.0016 . . . . . . . 5839 1 27 . 1 1 31 31 LYS N . . 0.170 0.0008 . . . . . . . 5839 1 28 . 1 1 32 32 GLN N . . 0.175 0.0020 . . . . . . . 5839 1 29 . 1 1 33 33 TYR N . . 0.179 0.0015 . . . . . . . 5839 1 30 . 1 1 34 34 ALA N . . 0.175 0.0005 . . . . . . . 5839 1 31 . 1 1 36 36 ASP N . . 0.175 0.0007 . . . . . . . 5839 1 32 . 1 1 37 37 ASN N . . 0.197 0.0019 . . . . . . . 5839 1 33 . 1 1 38 38 GLY N . . 0.195 0.0004 . . . . . . . 5839 1 34 . 1 1 39 39 VAL N . . 0.174 0.0020 . . . . . . . 5839 1 35 . 1 1 40 40 ASP N . . 0.213 0.0029 . . . . . . . 5839 1 36 . 1 1 41 41 GLY N . . 0.281 0.0029 . . . . . . . 5839 1 37 . 1 1 42 42 VAL N . . 0.198 0.0010 . . . . . . . 5839 1 38 . 1 1 43 43 TRP N . . 0.193 0.0041 . . . . . . . 5839 1 39 . 1 1 44 44 THR N . . 0.197 0.0006 . . . . . . . 5839 1 40 . 1 1 45 45 TYR N . . 0.210 0.0017 . . . . . . . 5839 1 41 . 1 1 46 46 ASP N . . 0.207 0.0022 . . . . . . . 5839 1 42 . 1 1 47 47 ASP N . . 0.214 0.0016 . . . . . . . 5839 1 43 . 1 1 48 48 ALA N . . 0.211 0.0013 . . . . . . . 5839 1 44 . 1 1 49 49 THR N . . 0.206 0.0014 . . . . . . . 5839 1 45 . 1 1 50 50 LYS N . . 0.197 0.0014 . . . . . . . 5839 1 46 . 1 1 51 51 THR N . . 0.203 0.0012 . . . . . . . 5839 1 47 . 1 1 52 52 PHE N . . 0.192 0.0028 . . . . . . . 5839 1 48 . 1 1 53 53 THR N . . 0.202 0.0014 . . . . . . . 5839 1 49 . 1 1 54 54 VAL N . . 0.192 0.0005 . . . . . . . 5839 1 50 . 1 1 55 55 THR N . . 0.200 0.0012 . . . . . . . 5839 1 51 . 1 1 56 56 GLU N . . 0.193 0.0019 . . . . . . . 5839 1 stop_ save_