data_25121 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25121 _Entry.Title ; The influenza hemagglutinin fusion domain is an amphipathic helical-hairpin that functions by inducing negative membrane curvature ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-31 _Entry.Accession_date 2014-07-31 _Entry.Last_release_date 2014-08-01 _Entry.Original_release_date 2014-08-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Sean Smrt . T. . . 25121 2 Adrian Draney . W. . . 25121 3 Justin Lorieau . L. . . 25121 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 Illinois at Chicago' . 25121 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_rates 1 25121 assigned_chemical_shifts 2 25121 heteronucl_NOEs 2 25121 heteronucl_T1_relaxation 2 25121 heteronucl_T2_relaxation 2 25121 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 48 25121 '1H chemical shifts' 48 25121 'H exchange rates' 21 25121 'T1 relaxation values' 42 25121 'T2 relaxation values' 42 25121 'heteronuclear NOE values' 42 25121 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 . . 2019-07-11 . original BMRB . 25121 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25121 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25398882 _Citation.Full_citation . _Citation.Title ; The influenza hemagglutinin fusion domain is an amphipathic helical hairpin that functions by inducing membrane curvature ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 290 _Citation.Journal_issue 1 _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 228 _Citation.Page_last 238 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sean Smrt . T. . . 25121 1 2 Adrian Draney . W. . . 25121 1 3 Justin Lorieau . L. . . 25121 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25121 _Assembly.ID 1 _Assembly.Name 'Influenza Hemagluttinin Fusion Peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 HAfp23-F3G 1 $HAfp23-F3G A . yes native no no . . . 25121 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HAfp23-F3G _Entity.Sf_category entity _Entity.Sf_framecode HAfp23-F3G _Entity.Entry_ID 25121 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HAfp23-F3G _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 ; GLGGAIAGFIEGGWTGMIDG WYGGSKKKKD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 25121 1 2 2 LEU . 25121 1 3 3 GLY . 25121 1 4 4 GLY . 25121 1 5 5 ALA . 25121 1 6 6 ILE . 25121 1 7 7 ALA . 25121 1 8 8 GLY . 25121 1 9 9 PHE . 25121 1 10 10 ILE . 25121 1 11 11 GLU . 25121 1 12 12 GLY . 25121 1 13 13 GLY . 25121 1 14 14 TRP . 25121 1 15 15 THR . 25121 1 16 16 GLY . 25121 1 17 17 MET . 25121 1 18 18 ILE . 25121 1 19 19 ASP . 25121 1 20 20 GLY . 25121 1 21 21 TRP . 25121 1 22 22 TYR . 25121 1 23 23 GLY . 25121 1 24 24 GLY . 25121 1 25 25 SER . 25121 1 26 26 LYS . 25121 1 27 27 LYS . 25121 1 28 28 LYS . 25121 1 29 29 LYS . 25121 1 30 30 ASP . 25121 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 . GLY 1 1 25121 1 . LEU 2 2 25121 1 . GLY 3 3 25121 1 . GLY 4 4 25121 1 . ALA 5 5 25121 1 . ILE 6 6 25121 1 . ALA 7 7 25121 1 . GLY 8 8 25121 1 . PHE 9 9 25121 1 . ILE 10 10 25121 1 . GLU 11 11 25121 1 . GLY 12 12 25121 1 . GLY 13 13 25121 1 . TRP 14 14 25121 1 . THR 15 15 25121 1 . GLY 16 16 25121 1 . MET 17 17 25121 1 . ILE 18 18 25121 1 . ASP 19 19 25121 1 . GLY 20 20 25121 1 . TRP 21 21 25121 1 . TYR 22 22 25121 1 . GLY 23 23 25121 1 . GLY 24 24 25121 1 . SER 25 25 25121 1 . LYS 26 26 25121 1 . LYS 27 27 25121 1 . LYS 28 28 25121 1 . LYS 29 29 25121 1 . ASP 30 30 25121 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 25121 _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 $HAfp23-F3G . 11320 virus . 'Influenza A Virus' 'Influenza Virus Type A' . . Viruses . 'Influenzavirus A' . . . . . . . . . . . . . . 25121 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 25121 _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 $HAfp23-F3G . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET15b . . . 25121 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_pH_7.4_sample _Sample.Sf_category sample _Sample.Sf_framecode pH_7.4_sample _Sample.Entry_ID 25121 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 HAfp23-F3G '[U-100% 15N]' . . 1 $HAfp23-F3G . . 850 . . uM 150 . . . 25121 1 2 TRIS 'natural abundance' . . . . . . 25 . . mM 1 . . . 25121 1 3 DPC 'natural abundance' . . . . . . 150 . . mM 10 . . . 25121 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25121 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25121 1 stop_ save_ save_pH_4.2_sample _Sample.Sf_category sample _Sample.Sf_framecode pH_4.2_sample _Sample.Entry_ID 25121 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 HAfp23-F3G '[U-100% 15N]' . . 1 $HAfp23-F3G . . 600 . . uM 150 . . . 25121 2 2 Citrate 'natural abundance' . . . . . . 25 . . mM 1 . . . 25121 2 3 DPC 'natural abundance' . . . . . . 150 . . mM 10 . . . 25121 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25121 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25121 2 stop_ save_ ####################### # Sample conditions # ####################### save_pH_7.4_Sample_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_7.4_Sample_condition _Sample_condition_list.Entry_ID 25121 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 25121 1 pH 7.4 . pH 25121 1 pressure 1 . atm 25121 1 temperature 305 . K 25121 1 stop_ save_ save_pH_4.2_Sample_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_4.2_Sample_condition _Sample_condition_list.Entry_ID 25121 _Sample_condition_list.ID 2 _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 . M 25121 2 pH 4.2 . pH 25121 2 pressure 1 . atm 25121 2 temperature 305 . K 25121 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25121 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25121 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25121 1 'peak picking' 25121 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25121 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25121 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25121 2 processing 25121 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25121 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25121 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 25121 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 25121 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $pH_7.4_sample isotropic . . 1 $pH_7.4_Sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25121 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $pH_4.2_sample isotropic . . 2 $pH_4.2_Sample_condition . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25121 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25121 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 25121 1 N 15 na nitrogen . . . . ppm 0 internal indirect 0.1013 . . . . . 25121 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_pH_7.4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7.4 _Assigned_chem_shift_list.Entry_ID 25121 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_7.4_Sample_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25121 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU H H 1 9.794 . . . . . . . . 2 LEU HN . 25121 1 2 . 1 1 2 2 LEU N N 15 126.238 . . . . . . . . 2 LEU N . 25121 1 3 . 1 1 3 3 GLY H H 1 9.184 . . . . . . . . 3 GLY NH . 25121 1 4 . 1 1 3 3 GLY N N 15 106.431 . . . . . . . . 3 GLY N . 25121 1 5 . 1 1 4 4 GLY H H 1 8.498 . . . . . . . . 4 GLY NH . 25121 1 6 . 1 1 4 4 GLY N N 15 109.07 . . . . . . . . 4 GLY N . 25121 1 7 . 1 1 5 5 ALA H H 1 8.426 . . . . . . . . 5 ALA NH . 25121 1 8 . 1 1 5 5 ALA N N 15 126.456 . . . . . . . . 5 ALA N . 25121 1 9 . 1 1 6 6 ILE H H 1 8.081 . . . . . . . . 6 ILE NH . 25121 1 10 . 1 1 6 6 ILE N N 15 118.335 . . . . . . . . 6 ILE N . 25121 1 11 . 1 1 7 7 ALA H H 1 8.167 . . . . . . . . 7 ALA NH . 25121 1 12 . 1 1 7 7 ALA N N 15 120.068 . . . . . . . . 7 ALA N . 25121 1 13 . 1 1 8 8 GLY H H 1 8.353 . . . . . . . . 8 GLY NH . 25121 1 14 . 1 1 8 8 GLY N N 15 105.519 . . . . . . . . 8 GLY N . 25121 1 15 . 1 1 9 9 PHE H H 1 8.305 . . . . . . . . 9 PHE NH . 25121 1 16 . 1 1 9 9 PHE N N 15 122.983 . . . . . . . . 9 PHE N . 25121 1 17 . 1 1 10 10 ILE H H 1 7.885 . . . . . . . . 10 ILE NH . 25121 1 18 . 1 1 10 10 ILE N N 15 119.032 . . . . . . . . 10 ILE N . 25121 1 19 . 1 1 11 11 GLU H H 1 7.773 . . . . . . . . 11 GLU NH . 25121 1 20 . 1 1 11 11 GLU N N 15 115.351 . . . . . . . . 11 GLU N . 25121 1 21 . 1 1 12 12 GLY H H 1 8.433 . . . . . . . . 12 GLY NH . 25121 1 22 . 1 1 12 12 GLY N N 15 105.299 . . . . . . . . 12 GLY N . 25121 1 23 . 1 1 13 13 GLY H H 1 8.365 . . . . . . . . 13 GLY NH . 25121 1 24 . 1 1 13 13 GLY N N 15 112.051 . . . . . . . . 13 GLY N . 25121 1 25 . 1 1 14 14 TRP H H 1 9.054 . . . . . . . . 14 TRP NH . 25121 1 26 . 1 1 14 14 TRP HE1 H 1 10.736 . . . . . . . . 14 TRP HE1 . 25121 1 27 . 1 1 14 14 TRP N N 15 124.361 . . . . . . . . 14 TRP N . 25121 1 28 . 1 1 14 14 TRP NE1 N 15 130.598 . . . . . . . . 14 TRP NE1 . 25121 1 29 . 1 1 15 15 THR H H 1 8.585 . . . . . . . . 15 THR HN . 25121 1 30 . 1 1 15 15 THR N N 15 110.617 . . . . . . . . 15 THR N . 25121 1 31 . 1 1 16 16 GLY H H 1 7.23 . . . . . . . . 16 GLY HN . 25121 1 32 . 1 1 16 16 GLY N N 15 108.935 . . . . . . . . 16 GLY N . 25121 1 33 . 1 1 17 17 MET H H 1 8.502 . . . . . . . . 17 MET HN . 25121 1 34 . 1 1 17 17 MET N N 15 124.743 . . . . . . . . 17 MET N . 25121 1 35 . 1 1 18 18 ILE H H 1 7.816 . . . . . . . . 18 ILE NH . 25121 1 36 . 1 1 18 18 ILE N N 15 119.297 . . . . . . . . 18 ILE N . 25121 1 37 . 1 1 19 19 ASP H H 1 7.978 . . . . . . . . 19 ASP NH . 25121 1 38 . 1 1 19 19 ASP N N 15 118.53 . . . . . . . . 19 ASP N . 25121 1 39 . 1 1 20 20 GLY H H 1 8.353 . . . . . . . . 20 GLY NH . 25121 1 40 . 1 1 20 20 GLY N N 15 107.146 . . . . . . . . 20 GLY N . 25121 1 41 . 1 1 21 21 TRP H H 1 8.544 . . . . . . . . 21 TRP NH . 25121 1 42 . 1 1 21 21 TRP HE1 H 1 10.359 . . . . . . . . 21 TRP HE1 . 25121 1 43 . 1 1 21 21 TRP N N 15 123.706 . . . . . . . . 21 TRP N . 25121 1 44 . 1 1 21 21 TRP NE1 N 15 129.845 . . . . . . . . 21 TRP NE1 . 25121 1 45 . 1 1 22 22 TYR H H 1 7.658 . . . . . . . . 22 TYR NH . 25121 1 46 . 1 1 22 22 TYR N N 15 113.207 . . . . . . . . 22 TYR N . 25121 1 47 . 1 1 23 23 GLY H H 1 7.959 . . . . . . . . 23 GLY NH . 25121 1 48 . 1 1 23 23 GLY N N 15 107.912 . . . . . . . . 23 GLY N . 25121 1 stop_ save_ save_assigned_chem_shift_list_pH_4.2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_4.2 _Assigned_chem_shift_list.Entry_ID 25121 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $pH_4.2_Sample_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-15N HSQC' . . . 25121 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU H H 1 9.785 . . . . . . . . 2 LEU HN . 25121 2 2 . 1 1 2 2 LEU N N 15 125.469 . . . . . . . . 2 LEU N . 25121 2 3 . 1 1 3 3 GLY H H 1 9.203 . . . . . . . . 3 GLY NH . 25121 2 4 . 1 1 3 3 GLY N N 15 105.89 . . . . . . . . 3 GLY N . 25121 2 5 . 1 1 4 4 GLY H H 1 8.52 . . . . . . . . 4 GLY NH . 25121 2 6 . 1 1 4 4 GLY N N 15 108.134 . . . . . . . . 4 GLY N . 25121 2 7 . 1 1 5 5 ALA H H 1 8.382 . . . . . . . . 5 ALA NH . 25121 2 8 . 1 1 5 5 ALA N N 15 125.428 . . . . . . . . 5 ALA N . 25121 2 9 . 1 1 6 6 ILE H H 1 8.082 . . . . . . . . 6 ILE NH . 25121 2 10 . 1 1 6 6 ILE N N 15 117.637 . . . . . . . . 6 ILE N . 25121 2 11 . 1 1 7 7 ALA H H 1 8.235 . . . . . . . . 7 ALA NH . 25121 2 12 . 1 1 7 7 ALA N N 15 119.43 . . . . . . . . 7 ALA N . 25121 2 13 . 1 1 8 8 GLY H H 1 8.296 . . . . . . . . 8 GLY NH . 25121 2 14 . 1 1 8 8 GLY N N 15 103.946 . . . . . . . . 8 GLY N . 25121 2 15 . 1 1 9 9 PHE H H 1 8.237 . . . . . . . . 9 PHE NH . 25121 2 16 . 1 1 9 9 PHE N N 15 121.963 . . . . . . . . 9 PHE N . 25121 2 17 . 1 1 10 10 ILE H H 1 7.895 . . . . . . . . 10 ILE NH . 25121 2 18 . 1 1 10 10 ILE N N 15 118.043 . . . . . . . . 10 ILE N . 25121 2 19 . 1 1 11 11 GLU H H 1 8 . . . . . . . . 11 GLU NH . 25121 2 20 . 1 1 11 11 GLU N N 15 113.324 . . . . . . . . 11 GLU N . 25121 2 21 . 1 1 12 12 GLY H H 1 8.343 . . . . . . . . 12 GLY NH . 25121 2 22 . 1 1 12 12 GLY N N 15 105.055 . . . . . . . . 12 GLY N . 25121 2 23 . 1 1 13 13 GLY H H 1 8.278 . . . . . . . . 13 GLY NH . 25121 2 24 . 1 1 13 13 GLY N N 15 110.948 . . . . . . . . 13 GLY N . 25121 2 25 . 1 1 14 14 TRP H H 1 8.969 . . . . . . . . 14 TRP NH . 25121 2 26 . 1 1 14 14 TRP HE1 H 1 10.68 . . . . . . . . 14 TRP HE1 . 25121 2 27 . 1 1 14 14 TRP N N 15 123.246 . . . . . . . . 14 TRP N . 25121 2 28 . 1 1 14 14 TRP NE1 N 15 129.807 . . . . . . . . 14 TRP NE1 . 25121 2 29 . 1 1 15 15 THR H H 1 8.539 . . . . . . . . 15 THR HN . 25121 2 30 . 1 1 15 15 THR N N 15 110.631 . . . . . . . . 15 THR N . 25121 2 31 . 1 1 16 16 GLY H H 1 7.312 . . . . . . . . 16 GLY HN . 25121 2 32 . 1 1 16 16 GLY N N 15 108.075 . . . . . . . . 16 GLY N . 25121 2 33 . 1 1 17 17 MET H H 1 8.408 . . . . . . . . 17 MET HN . 25121 2 34 . 1 1 17 17 MET N N 15 123.557 . . . . . . . . 17 MET N . 25121 2 35 . 1 1 18 18 ILE H H 1 7.882 . . . . . . . . 18 ILE NH . 25121 2 36 . 1 1 18 18 ILE N N 15 118.441 . . . . . . . . 18 ILE N . 25121 2 37 . 1 1 19 19 ASP H H 1 8.114 . . . . . . . . 19 ASP NH . 25121 2 38 . 1 1 19 19 ASP N N 15 117.452 . . . . . . . . 19 ASP N . 25121 2 39 . 1 1 20 20 GLY H H 1 8.325 . . . . . . . . 20 GLY NH . 25121 2 40 . 1 1 20 20 GLY N N 15 106.731 . . . . . . . . 20 GLY N . 25121 2 41 . 1 1 21 21 TRP H H 1 8.467 . . . . . . . . 21 TRP NH . 25121 2 42 . 1 1 21 21 TRP HE1 H 1 10.361 . . . . . . . . 21 TRP HE1 . 25121 2 43 . 1 1 21 21 TRP N N 15 122.702 . . . . . . . . 21 TRP N . 25121 2 44 . 1 1 21 21 TRP NE1 N 15 129.122 . . . . . . . . 21 TRP NE1 . 25121 2 45 . 1 1 22 22 TYR H H 1 7.704 . . . . . . . . 22 TYR NH . 25121 2 46 . 1 1 22 22 TYR N N 15 112.897 . . . . . . . . 22 TYR N . 25121 2 47 . 1 1 23 23 GLY H H 1 7.927 . . . . . . . . 23 GLY NH . 25121 2 48 . 1 1 23 23 GLY N N 15 107.093 . . . . . . . . 23 GLY N . 25121 2 stop_ save_ ############################# # Hydrogen exchange rates # ############################# save_H_exch_rate_pH7 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rate_pH7 _H_exch_rate_list.Entry_ID 25121 _H_exch_rate_list.ID 1 _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $pH_7.4_Sample_condition _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details . _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 1 '2D 1H-15N HSQC' . . . 25121 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 3 3 GLY H H 1 8.53934 . . . . 1 3 GLY H 25121 1 2 . 1 1 4 4 GLY H H 1 7.19348 . . . . 1 4 GLY H 25121 1 3 . 1 1 5 5 ALA H H 1 4.16480 . . . . 1 5 ALA H 25121 1 4 . 1 1 6 6 ILE H H 1 1.06743 . . . . 1 6 ILE H 25121 1 5 . 1 1 7 7 ALA H H 1 1.21041 . . . . 1 7 ALA H 25121 1 6 . 1 1 8 8 GLY H H 1 2.89972 . . . . 1 8 GLY H 25121 1 7 . 1 1 9 9 PHE H H 1 8.90517 . . . . 1 9 PHE H 25121 1 8 . 1 1 10 10 ILE H H 1 1.32725 . . . . 1 10 ILE H 25121 1 9 . 1 1 11 11 GLU H H 1 1.62253 . . . . 1 11 GLU H 25121 1 10 . 1 1 12 12 GLY H H 1 4.65513 . . . . 1 12 GLY H 25121 1 11 . 1 1 13 13 GLY H H 1 5.69954 . . . . 1 13 GLY H 25121 1 12 . 1 1 14 14 TRP H H 1 9.61916 . . . . 1 14 TRP H 25121 1 13 . 1 1 15 15 THR H H 1 5.80902 . . . . 1 15 THR H 25121 1 14 . 1 1 16 16 GLY H H 1 3.76586 . . . . 1 16 GLY H 25121 1 15 . 1 1 17 17 MET H H 1 5.01204 . . . . 1 17 MET H 25121 1 16 . 1 1 18 18 ILE H H 1 1.49679 . . . . 1 18 ILE H 25121 1 17 . 1 1 19 19 ASP H H 1 2.75504 . . . . 1 19 ASP H 25121 1 18 . 1 1 20 20 GLY H H 1 3.39632 . . . . 1 20 GLY H 25121 1 19 . 1 1 21 21 TRP H H 1 3.81525 . . . . 1 21 TRP H 25121 1 20 . 1 1 22 22 TYR H H 1 3.18645 . . . . 1 22 TYR H 25121 1 21 . 1 1 23 23 GLY H H 1 7.90474 . . . . 1 23 GLY H 25121 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_pH7.4 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_pH7.4 _Heteronucl_NOE_list.Entry_ID 25121 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $pH_7.4_Sample_condition _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _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 1 '2D 1H-15N HSQC' . . . 25121 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 3 3 GLY N N 15 . 1 1 3 3 GLY H H 1 0.688235294 0.012738511 . . 1 3 GLY N 1 3 GLY H 25121 1 2 . 1 1 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 0.639573618 0.012747050 . . 1 4 GLY N 1 4 GLY H 25121 1 3 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.712643678 0.009423380 . . 1 5 ALA N 1 5 ALA H 25121 1 4 . 1 1 6 6 ILE N N 15 . 1 1 6 6 ILE H H 1 0.684782609 0.010578250 . . 1 6 ILE N 1 6 ILE H 25121 1 5 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 0.694052419 0.009845687 . . 1 7 ALA N 1 7 ALA H 25121 1 6 . 1 1 8 8 GLY N N 15 . 1 1 8 8 GLY H H 1 0.695269527 0.010749762 . . 1 8 GLY N 1 8 GLY H 25121 1 7 . 1 1 9 9 PHE N N 15 . 1 1 9 9 PHE H H 1 0.548938135 0.008551965 . . 1 9 PHE N 1 9 PHE H 25121 1 8 . 1 1 10 10 ILE N N 15 . 1 1 10 10 ILE H H 1 0.660835214 0.010884155 . . 1 10 ILE N 1 10 ILE H 25121 1 9 . 1 1 11 11 GLU N N 15 . 1 1 11 11 GLU H H 1 0.650275966 0.009638768 . . 1 11 GLU N 1 11 GLU H 25121 1 10 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.619565217 0.010321993 . . 1 12 GLY N 1 12 GLY H 25121 1 11 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.675186368 0.010326085 . . 1 13 GLY N 1 13 GLY H 25121 1 12 . 1 1 14 14 TRP N N 15 . 1 1 14 14 TRP H H 1 0.689425982 0.011781806 . . 1 14 TRP N 1 14 TRP H 25121 1 13 . 1 1 15 15 THR N N 15 . 1 1 15 15 THR H H 1 0.661572052 0.008424500 . . 1 15 THR N 1 15 THR H 25121 1 14 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.715605749 0.010112382 . . 1 16 GLY N 1 16 GLY H 25121 1 15 . 1 1 17 17 MET N N 15 . 1 1 17 17 MET H H 1 0.671700224 0.010831411 . . 1 17 MET N 1 17 MET H 25121 1 16 . 1 1 18 18 ILE N N 15 . 1 1 18 18 ILE H H 1 0.663282572 0.010888111 . . 1 18 ILE N 1 18 ILE H 25121 1 17 . 1 1 19 19 ASP N N 15 . 1 1 19 19 ASP H H 1 0.701713756 0.009074619 . . 1 19 ASP N 1 19 ASP H 25121 1 18 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.684514436 0.010216257 . . 1 20 GLY N 1 20 GLY H 25121 1 19 . 1 1 21 21 TRP N N 15 . 1 1 21 21 TRP H H 1 0.648111332 0.009539993 . . 1 21 TRP N 1 21 TRP H 25121 1 20 . 1 1 22 22 TYR N N 15 . 1 1 22 22 TYR H H 1 0.664647577 0.010635808 . . 1 22 TYR N 1 22 TYR H 25121 1 21 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 0.487461505 0.007986476 . . 1 23 GLY N 1 23 GLY H 25121 1 stop_ save_ save_heteronuclear_noe_pH4.2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_pH4.2 _Heteronucl_NOE_list.Entry_ID 25121 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 2 _Heteronucl_NOE_list.Sample_condition_list_label $pH_4.2_Sample_condition _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _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 2 '2D 1H-15N HSQC' . . . 25121 2 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 3 3 GLY N N 15 . 1 1 3 3 GLY H H 1 0.6882 0.00954 . . 1 3 GLY N 1 3 GLY H 25121 2 2 . 1 1 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 0.6396 0.00973 . . 1 4 GLY N 1 4 GLY H 25121 2 3 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.7126 0.00699 . . 1 5 ALA N 1 5 ALA H 25121 2 4 . 1 1 6 6 ILE N N 15 . 1 1 6 6 ILE H H 1 0.6848 0.00793 . . 1 6 ILE N 1 6 ILE H 25121 2 5 . 1 1 7 7 ALA N N 15 . 1 1 7 7 ALA H H 1 0.6941 0.00736 . . 1 7 ALA N 1 7 ALA H 25121 2 6 . 1 1 8 8 GLY N N 15 . 1 1 8 8 GLY H H 1 0.6953 0.00803 . . 1 8 GLY N 1 8 GLY H 25121 2 7 . 1 1 9 9 PHE N N 15 . 1 1 9 9 PHE H H 1 0.5489 0.00674 . . 1 9 PHE N 1 9 PHE H 25121 2 8 . 1 1 10 10 ILE N N 15 . 1 1 10 10 ILE H H 1 0.6608 0.00824 . . 1 10 ILE N 1 10 ILE H 25121 2 9 . 1 1 11 11 GLU N N 15 . 1 1 11 11 GLU H H 1 0.6503 0.00733 . . 1 11 GLU N 1 11 GLU H 25121 2 10 . 1 1 12 12 GLY N N 15 . 1 1 12 12 GLY H H 1 0.6196 0.00793 . . 1 12 GLY N 1 12 GLY H 25121 2 11 . 1 1 13 13 GLY N N 15 . 1 1 13 13 GLY H H 1 0.6752 0.00777 . . 1 13 GLY N 1 13 GLY H 25121 2 12 . 1 1 14 14 TRP N N 15 . 1 1 14 14 TRP H H 1 0.6894 0.00882 . . 1 14 TRP N 1 14 TRP H 25121 2 13 . 1 1 15 15 THR N N 15 . 1 1 15 15 THR H H 1 0.6616 0.00638 . . 1 15 THR N 1 15 THR H 25121 2 14 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.7156 0.00749 . . 1 16 GLY N 1 16 GLY H 25121 2 15 . 1 1 17 17 MET N N 15 . 1 1 17 17 MET H H 1 0.6717 0.00817 . . 1 17 MET N 1 17 MET H 25121 2 16 . 1 1 18 18 ILE N N 15 . 1 1 18 18 ILE H H 1 0.6633 0.00823 . . 1 18 ILE N 1 18 ILE H 25121 2 17 . 1 1 19 19 ASP N N 15 . 1 1 19 19 ASP H H 1 0.7017 0.00676 . . 1 19 ASP N 1 19 ASP H 25121 2 18 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.6845 0.00766 . . 1 20 GLY N 1 20 GLY H 25121 2 19 . 1 1 21 21 TRP N N 15 . 1 1 21 21 TRP H H 1 0.6481 0.00726 . . 1 21 TRP N 1 21 TRP H 25121 2 20 . 1 1 22 22 TYR N N 15 . 1 1 22 22 TYR H H 1 0.6646 0.00804 . . 1 22 TYR N 1 22 TYR H 25121 2 21 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 0.4875 0.00642 . . 1 23 GLY N 1 23 GLY H 25121 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_pH7 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_pH7 _Heteronucl_T1_list.Entry_ID 25121 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $pH_7.4_Sample_condition _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _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 '2D 1H-15N HSQC' . . . 25121 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 GLY N N 15 0.6292 0.00828 . 1 3 GLY N 25121 1 2 . 1 1 4 4 GLY N N 15 0.6272 0.00991 . 1 4 GLY N 25121 1 3 . 1 1 5 5 ALA N N 15 0.6107 0.00944 . 1 5 ALA N 25121 1 4 . 1 1 6 6 ILE N N 15 0.6102 0.00413 . 1 6 ILE N 25121 1 5 . 1 1 7 7 ALA N N 15 0.5915 0.00463 . 1 7 ALA N 25121 1 6 . 1 1 8 8 GLY N N 15 0.6015 0.00741 . 1 8 GLY N 25121 1 7 . 1 1 9 9 PHE N N 15 0.6312 0.00767 . 1 9 PHE N 25121 1 8 . 1 1 10 10 ILE N N 15 0.5829 0.00142 . 1 10 ILE N 25121 1 9 . 1 1 11 11 GLU N N 15 0.6009 0.00437 . 1 11 GLU N 25121 1 10 . 1 1 12 12 GLY N N 15 0.6361 0.00343 . 1 12 GLY N 25121 1 11 . 1 1 13 13 GLY N N 15 0.6092 0.01020 . 1 13 GLY N 25121 1 12 . 1 1 14 14 TRP N N 15 0.6321 0.01490 . 1 14 TRP N 25121 1 13 . 1 1 15 15 THR N N 15 0.6448 0.00877 . 1 15 THR N 25121 1 14 . 1 1 16 16 GLY N N 15 0.6130 0.00423 . 1 16 GLY N 25121 1 15 . 1 1 17 17 MET N N 15 0.5956 0.00541 . 1 17 MET N 25121 1 16 . 1 1 18 18 ILE N N 15 0.5898 0.00725 . 1 18 ILE N 25121 1 17 . 1 1 19 19 ASP N N 15 0.6086 0.00437 . 1 19 ASP N 25121 1 18 . 1 1 20 20 GLY N N 15 0.6030 0.01010 . 1 20 GLY N 25121 1 19 . 1 1 21 21 TRP N N 15 0.6098 0.00600 . 1 21 TRP N 25121 1 20 . 1 1 22 22 TYR N N 15 0.6242 0.01840 . 1 22 TYR N 25121 1 21 . 1 1 23 23 GLY N N 15 0.6813 0.02240 . 1 23 GLY N 25121 1 stop_ save_ save_heteronuclear_T1_pH4.2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_pH4.2 _Heteronucl_T1_list.Entry_ID 25121 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 2 _Heteronucl_T1_list.Sample_condition_list_label $pH_4.2_Sample_condition _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _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 2 '2D 1H-15N HSQC' . . . 25121 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 GLY N N 15 0.5891 0.024320047 . 1 3 GLY N 25121 2 2 . 1 1 4 4 GLY N N 15 0.5987 0.032641292 . 1 4 GLY N 25121 2 3 . 1 1 5 5 ALA N N 15 0.6025 0.030577986 . 1 5 ALA N 25121 2 4 . 1 1 6 6 ILE N N 15 0.6208 0.025091294 . 1 6 ILE N 25121 2 5 . 1 1 7 7 ALA N N 15 0.5880 0.045698552 . 1 7 ALA N 25121 2 6 . 1 1 8 8 GLY N N 15 0.6227 0.012121047 . 1 8 GLY N 25121 2 7 . 1 1 9 9 PHE N N 15 0.6390 0.013420814 . 1 9 PHE N 25121 2 8 . 1 1 10 10 ILE N N 15 0.5984 0.020581846 . 1 10 ILE N 25121 2 9 . 1 1 11 11 GLU N N 15 0.6255 0.022773148 . 1 11 GLU N 25121 2 10 . 1 1 12 12 GLY N N 15 0.6637 0.021180588 . 1 12 GLY N 25121 2 11 . 1 1 13 13 GLY N N 15 0.6064 0.024855804 . 1 13 GLY N 25121 2 12 . 1 1 14 14 TRP N N 15 0.6278 0.022251381 . 1 14 TRP N 25121 2 13 . 1 1 15 15 THR N N 15 0.6337 0.047313621 . 1 15 THR N 25121 2 14 . 1 1 16 16 GLY N N 15 0.6272 0.024454736 . 1 16 GLY N 25121 2 15 . 1 1 17 17 MET N N 15 0.6085 0.025818840 . 1 17 MET N 25121 2 16 . 1 1 18 18 ILE N N 15 0.5891 0.007751294 . 1 18 ILE N 25121 2 17 . 1 1 19 19 ASP N N 15 0.5889 0.017502722 . 1 19 ASP N 25121 2 18 . 1 1 20 20 GLY N N 15 0.6178 0.022636951 . 1 20 GLY N 25121 2 19 . 1 1 21 21 TRP N N 15 0.6101 0.033313452 . 1 21 TRP N 25121 2 20 . 1 1 22 22 TYR N N 15 0.5788 0.044774858 . 1 22 TYR N 25121 2 21 . 1 1 23 23 GLY N N 15 0.6460 0.033547719 . 1 23 GLY N 25121 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_pH7.4 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_pH7.4 _Heteronucl_T2_list.Entry_ID 25121 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $pH_7.4_Sample_condition _Heteronucl_T2_list.Temp_calibration_method thermocouple _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nz _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 '2D 1H-15N HSQC' . . . 25121 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 GLY N N 15 0.0924 0.0028 . . . 1 3 GLY N 25121 1 2 . 1 1 4 4 GLY N N 15 0.0954 0.0029 . . . 1 4 GLY N 25121 1 3 . 1 1 5 5 ALA N N 15 0.0895 0.0027 . . . 1 5 ALA N 25121 1 4 . 1 1 6 6 ILE N N 15 0.0944 0.0028 . . . 1 6 ILE N 25121 1 5 . 1 1 7 7 ALA N N 15 0.0931 0.0028 . . . 1 7 ALA N 25121 1 6 . 1 1 8 8 GLY N N 15 0.0890 0.0027 . . . 1 8 GLY N 25121 1 7 . 1 1 9 9 PHE N N 15 0.0968 0.0029 . . . 1 9 PHE N 25121 1 8 . 1 1 10 10 ILE N N 15 0.0942 0.0028 . . . 1 10 ILE N 25121 1 9 . 1 1 11 11 GLU N N 15 0.0888 0.0027 . . . 1 11 GLU N 25121 1 10 . 1 1 12 12 GLY N N 15 0.0966 0.0029 . . . 1 12 GLY N 25121 1 11 . 1 1 13 13 GLY N N 15 0.0942 0.0028 . . . 1 13 GLY N 25121 1 12 . 1 1 14 14 TRP N N 15 0.0960 0.0029 . . . 1 14 TRP N 25121 1 13 . 1 1 15 15 THR N N 15 0.0978 0.0029 . . . 1 15 THR N 25121 1 14 . 1 1 16 16 GLY N N 15 0.0940 0.0028 . . . 1 16 GLY N 25121 1 15 . 1 1 17 17 MET N N 15 0.0862 0.0026 . . . 1 17 MET N 25121 1 16 . 1 1 18 18 ILE N N 15 0.0922 0.0028 . . . 1 18 ILE N 25121 1 17 . 1 1 19 19 ASP N N 15 0.0922 0.0028 . . . 1 19 ASP N 25121 1 18 . 1 1 20 20 GLY N N 15 0.0895 0.0027 . . . 1 20 GLY N 25121 1 19 . 1 1 21 21 TRP N N 15 0.0939 0.0028 . . . 1 21 TRP N 25121 1 20 . 1 1 22 22 TYR N N 15 0.0957 0.0029 . . . 1 22 TYR N 25121 1 21 . 1 1 23 23 GLY N N 15 0.1186 0.0036 . . . 1 23 GLY N 25121 1 stop_ save_ save_heteronuclear_T2_pH4.2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_pH4.2 _Heteronucl_T2_list.Entry_ID 25121 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $pH_4.2_Sample_condition _Heteronucl_T2_list.Temp_calibration_method thermocouple _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nz _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 2 '2D 1H-15N HSQC' . . . 25121 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 GLY N N 15 0.0955 0.0030 . . . 1 3 GLY N 25121 2 2 . 1 1 4 4 GLY N N 15 0.0941 0.0030 . . . 1 4 GLY N 25121 2 3 . 1 1 5 5 ALA N N 15 0.0846 0.0028 . . . 1 5 ALA N 25121 2 4 . 1 1 6 6 ILE N N 15 0.0881 0.0030 . . . 1 6 ILE N 25121 2 5 . 1 1 7 7 ALA N N 15 0.0874 0.0030 . . . 1 7 ALA N 25121 2 6 . 1 1 8 8 GLY N N 15 0.0869 0.0025 . . . 1 8 GLY N 25121 2 7 . 1 1 9 9 PHE N N 15 0.0819 0.0027 . . . 1 9 PHE N 25121 2 8 . 1 1 10 10 ILE N N 15 0.0904 0.0031 . . . 1 10 ILE N 25121 2 9 . 1 1 11 11 GLU N N 15 0.0792 0.0026 . . . 1 11 GLU N 25121 2 10 . 1 1 12 12 GLY N N 15 0.0937 0.0028 . . . 1 12 GLY N 25121 2 11 . 1 1 13 13 GLY N N 15 0.0816 0.0026 . . . 1 13 GLY N 25121 2 12 . 1 1 14 14 TRP N N 15 0.0868 0.0029 . . . 1 14 TRP N 25121 2 13 . 1 1 15 15 THR N N 15 0.0919 0.0030 . . . 1 15 THR N 25121 2 14 . 1 1 16 16 GLY N N 15 0.0923 0.0029 . . . 1 16 GLY N 25121 2 15 . 1 1 17 17 MET N N 15 0.0732 0.0024 . . . 1 17 MET N 25121 2 16 . 1 1 18 18 ILE N N 15 0.0907 0.0031 . . . 1 18 ILE N 25121 2 17 . 1 1 19 19 ASP N N 15 0.0886 0.0031 . . . 1 19 ASP N 25121 2 18 . 1 1 20 20 GLY N N 15 0.0928 0.0031 . . . 1 20 GLY N 25121 2 19 . 1 1 21 21 TRP N N 15 0.0836 0.0028 . . . 1 21 TRP N 25121 2 20 . 1 1 22 22 TYR N N 15 0.0857 0.0029 . . . 1 22 TYR N 25121 2 21 . 1 1 23 23 GLY N N 15 0.1191 0.0039 . . . 1 23 GLY N 25121 2 stop_ save_