data_4724 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4724 _Entry.Title ; Involvement of Electrostatic Interactions in the Mechanism of Peptide Folding Induced by Sodium Dodecyl Sulfate Binding ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-04-20 _Entry.Accession_date 2000-04-27 _Entry.Last_release_date 2000-05-09 _Entry.Original_release_date 2000-05-09 _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 Roland Montserret . . . 4724 2 Michael 'Mc Leish' . J. . 4724 3 Anja Bockmann . . . 4724 4 Christophe Geourjon . . . 4724 5 Francois Penin . . . 4724 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4724 coupling_constants 1 4724 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 86 4724 '1H chemical shifts' 218 4724 'coupling constants' 10 4724 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 . . 2000-05-09 2000-04-20 original author . 4724 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4723 'acidic form' 4724 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4724 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Involvement of Electrostatic Interactions in the Mechanism of Peptide Folding Induced by Sodium Dodecyl Sulfate Binding ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2000 _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 Roland Montserret . . . 4724 1 2 Michael 'Mc Leish' . J. . 4724 1 3 Anja Bockmann . . . 4724 1 4 Christophe Geourjon . . . 4724 1 5 Francois Penin . . . 4724 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Circular Dichroism' 4724 1 'electrostatic interactions' 4724 1 'NMR spectroscopy' 4724 1 'peptide structure' 4724 1 'Sodium dodecyl sulfate' 4724 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_basic _Assembly.Sf_category assembly _Assembly.Sf_framecode system_basic _Assembly.Entry_ID 4724 _Assembly.ID 1 _Assembly.Name 'basic 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 '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 4724 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 'basic peptide' 1 $basic . . . native . . . . . 4724 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 1DJFA . 'Chain A, Nmr Structure Of A Model Hydrophilic Amphipathic Helical Basic Peptide' . . . . 4724 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID basic abbreviation 4724 1 'basic peptide' system 4724 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_basic _Entity.Sf_category entity _Entity.Sf_framecode basic _Entity.Entry_ID 4724 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'basic peptide' _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 QAPAYKKAAKKLAES _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-03-03 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 . . PDB 1DJF . 'A Chain A, Nmr Structure Of A ModelHydrophilic Amphipathic Helical Basic Peptide' . . . . . 100.00 15 100 100 9.4 . . . . 4724 1 . . PDB 1DN3 . 'A Chain A, Nmr Structure Of A ModelHydrophilic Amphipathic Helical Basic Peptide' . . . . . 100.00 15 100 100 9.4 . . . . 4724 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID basic abbreviation 4724 1 'basic peptide' common 4724 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 . GLN . 4724 1 2 . ALA . 4724 1 3 . PRO . 4724 1 4 . ALA . 4724 1 5 . TYR . 4724 1 6 . LYS . 4724 1 7 . LYS . 4724 1 8 . ALA . 4724 1 9 . ALA . 4724 1 10 . LYS . 4724 1 11 . LYS . 4724 1 12 . LEU . 4724 1 13 . ALA . 4724 1 14 . GLU . 4724 1 15 . SER . 4724 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 . GLN 1 1 4724 1 . ALA 2 2 4724 1 . PRO 3 3 4724 1 . ALA 4 4 4724 1 . TYR 5 5 4724 1 . LYS 6 6 4724 1 . LYS 7 7 4724 1 . ALA 8 8 4724 1 . ALA 9 9 4724 1 . LYS 10 10 4724 1 . LYS 11 11 4724 1 . LEU 12 12 4724 1 . ALA 13 13 4724 1 . GLU 14 14 4724 1 . SER 15 15 4724 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 4724 _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 $basic . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4724 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 4724 _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 $basic . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4724 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4724 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Heteronuclear 1H-13C experiments were carried out with 13C nucleus in natural abundance ; _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 'basic peptide' . . . 1 $basic . . 10.4 . . mM . . . . 4724 1 2 water . . . . . . . 50 . . % . . . . 4724 1 3 CF3CD2OH [U-2H] . . . . . . 50 . . % . . . . 4724 1 4 'Na phosphate buffer' . . . . . . . 10 . . mM . . . . 4724 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4724 _Sample.ID 2 _Sample.Type b_micelles _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 'basic peptide' . . . 1 $basic . . 11.0 . . mM . . . . 4724 2 2 'Na dodecyl sulfate buffer' [U-2H] . . . . . . 40 . . mM . . . . 4724 2 3 'Na phosphate buffer' . . . . . . . 10 . . mM . . . . 4724 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 4724 _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 6.0 0.2 n/a 4724 1 temperature 293 1 K 4724 1 stop_ save_ ############################ # Computer software used # ############################ save_vnmr _Software.Sf_category software _Software.Sf_framecode vnmr _Software.Entry_ID 4724 _Software.ID 1 _Software.Name VNMR _Software.Version 5.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; processing peak assignments ; 4724 1 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 4724 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4724 _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 Varian 'Unity Plus' . 500 . . . 4724 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 4724 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4724 1 2 clean-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4724 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4724 1 4 ROESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4724 1 5 1H-13C-gHSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4724 1 6 gHSQC-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4724 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 4724 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 4724 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name clean-TOCSY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 4724 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4724 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name ROESY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4724 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 1H-13C-gHSQC _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4724 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name gHSQC-TOCSY _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4724 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4724 1 H 1 TSP 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4724 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 4724 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4724 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLN H H 1 8.04 0.01 . 1 . . . . . . . . 4724 1 2 . 1 1 1 1 GLN HA H 1 4.38 0.01 . 1 . . . . . . . . 4724 1 3 . 1 1 1 1 GLN HB2 H 1 2.11 0.01 . 1 . . . . . . . . 4724 1 4 . 1 1 1 1 GLN HB3 H 1 1.97 0.01 . 1 . . . . . . . . 4724 1 5 . 1 1 1 1 GLN HG2 H 1 2.37 0.01 . 1 . . . . . . . . 4724 1 6 . 1 1 1 1 GLN HG3 H 1 2.37 0.01 . 1 . . . . . . . . 4724 1 7 . 1 1 1 1 GLN HE21 H 1 7.33 0.01 . 1 . . . . . . . . 4724 1 8 . 1 1 1 1 GLN HE22 H 1 6.67 0.01 . 1 . . . . . . . . 4724 1 9 . 1 1 1 1 GLN CA C 13 57.0 0.1 . 1 . . . . . . . . 4724 1 10 . 1 1 1 1 GLN CB C 13 30.9 0.1 . 1 . . . . . . . . 4724 1 11 . 1 1 1 1 GLN CG C 13 34.9 0.1 . 1 . . . . . . . . 4724 1 12 . 1 1 2 2 ALA H H 1 8.17 0.01 . 1 . . . . . . . . 4724 1 13 . 1 1 2 2 ALA HA H 1 4.57 0.01 . 1 . . . . . . . . 4724 1 14 . 1 1 2 2 ALA HB1 H 1 1.46 0.01 . 1 . . . . . . . . 4724 1 15 . 1 1 2 2 ALA HB2 H 1 1.46 0.01 . 1 . . . . . . . . 4724 1 16 . 1 1 2 2 ALA HB3 H 1 1.46 0.01 . 1 . . . . . . . . 4724 1 17 . 1 1 2 2 ALA CA C 13 53.4 0.1 . 1 . . . . . . . . 4724 1 18 . 1 1 2 2 ALA CB C 13 18.5 0.1 . 1 . . . . . . . . 4724 1 19 . 1 1 3 3 PRO HA H 1 4.38 0.01 . 1 . . . . . . . . 4724 1 20 . 1 1 3 3 PRO HB2 H 1 2.37 0.01 . 1 . . . . . . . . 4724 1 21 . 1 1 3 3 PRO HB3 H 1 1.83 0.01 . 1 . . . . . . . . 4724 1 22 . 1 1 3 3 PRO HG2 H 1 2.09 0.01 . 1 . . . . . . . . 4724 1 23 . 1 1 3 3 PRO HG3 H 1 2.09 0.01 . 1 . . . . . . . . 4724 1 24 . 1 1 3 3 PRO HD2 H 1 3.86 0.01 . 1 . . . . . . . . 4724 1 25 . 1 1 3 3 PRO HD3 H 1 3.67 0.01 . 1 . . . . . . . . 4724 1 26 . 1 1 3 3 PRO CA C 13 65.8 0.1 . 1 . . . . . . . . 4724 1 27 . 1 1 3 3 PRO CB C 13 32.6 0.1 . 1 . . . . . . . . 4724 1 28 . 1 1 3 3 PRO CG C 13 28.7 0.1 . 1 . . . . . . . . 4724 1 29 . 1 1 3 3 PRO CD C 13 51.3 0.1 . 1 . . . . . . . . 4724 1 30 . 1 1 4 4 ALA H H 1 8.01 0.01 . 1 . . . . . . . . 4724 1 31 . 1 1 4 4 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 4724 1 32 . 1 1 4 4 ALA HB1 H 1 1.46 0.01 . 1 . . . . . . . . 4724 1 33 . 1 1 4 4 ALA HB2 H 1 1.46 0.01 . 1 . . . . . . . . 4724 1 34 . 1 1 4 4 ALA HB3 H 1 1.46 0.01 . 1 . . . . . . . . 4724 1 35 . 1 1 4 4 ALA CA C 13 55.9 0.1 . 1 . . . . . . . . 4724 1 36 . 1 1 4 4 ALA CB C 13 19.1 0.1 . 1 . . . . . . . . 4724 1 37 . 1 1 5 5 TYR H H 1 7.69 0.01 . 1 . . . . . . . . 4724 1 38 . 1 1 5 5 TYR HA H 1 4.37 0.01 . 1 . . . . . . . . 4724 1 39 . 1 1 5 5 TYR HB2 H 1 3.16 0.01 . 1 . . . . . . . . 4724 1 40 . 1 1 5 5 TYR HB3 H 1 3.16 0.01 . 1 . . . . . . . . 4724 1 41 . 1 1 5 5 TYR HD1 H 1 7.13 0.01 . 1 . . . . . . . . 4724 1 42 . 1 1 5 5 TYR HD2 H 1 7.13 0.01 . 1 . . . . . . . . 4724 1 43 . 1 1 5 5 TYR HE1 H 1 6.86 0.01 . 1 . . . . . . . . 4724 1 44 . 1 1 5 5 TYR HE2 H 1 6.86 0.01 . 1 . . . . . . . . 4724 1 45 . 1 1 5 5 TYR CA C 13 61.1 0.1 . 1 . . . . . . . . 4724 1 46 . 1 1 5 5 TYR CB C 13 38.8 0.1 . 1 . . . . . . . . 4724 1 47 . 1 1 6 6 LYS H H 1 7.79 0.01 . 1 . . . . . . . . 4724 1 48 . 1 1 6 6 LYS HA H 1 4.07 0.01 . 1 . . . . . . . . 4724 1 49 . 1 1 6 6 LYS HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4724 1 50 . 1 1 6 6 LYS HB3 H 1 1.89 0.01 . 1 . . . . . . . . 4724 1 51 . 1 1 6 6 LYS HG2 H 1 1.53 0.01 . 1 . . . . . . . . 4724 1 52 . 1 1 6 6 LYS HG3 H 1 1.44 0.01 . 1 . . . . . . . . 4724 1 53 . 1 1 6 6 LYS HD2 H 1 1.74 0.01 . 1 . . . . . . . . 4724 1 54 . 1 1 6 6 LYS HD3 H 1 1.74 0.01 . 1 . . . . . . . . 4724 1 55 . 1 1 6 6 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 4724 1 56 . 1 1 6 6 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 4724 1 57 . 1 1 6 6 LYS CA C 13 60.5 0.1 . 1 . . . . . . . . 4724 1 58 . 1 1 6 6 LYS CB C 13 33.4 0.1 . 1 . . . . . . . . 4724 1 59 . 1 1 6 6 LYS CG C 13 26.5 0.1 . 1 . . . . . . . . 4724 1 60 . 1 1 6 6 LYS CD C 13 30.5 0.1 . 1 . . . . . . . . 4724 1 61 . 1 1 6 6 LYS CE C 13 43.3 0.1 . 1 . . . . . . . . 4724 1 62 . 1 1 7 7 LYS H H 1 7.83 0.01 . 1 . . . . . . . . 4724 1 63 . 1 1 7 7 LYS HA H 1 4.06 0.01 . 1 . . . . . . . . 4724 1 64 . 1 1 7 7 LYS HB2 H 1 1.93 0.01 . 1 . . . . . . . . 4724 1 65 . 1 1 7 7 LYS HB3 H 1 1.93 0.01 . 1 . . . . . . . . 4724 1 66 . 1 1 7 7 LYS HG2 H 1 1.60 0.01 . 1 . . . . . . . . 4724 1 67 . 1 1 7 7 LYS HG3 H 1 1.46 0.01 . 1 . . . . . . . . 4724 1 68 . 1 1 7 7 LYS HD2 H 1 1.74 0.01 . 1 . . . . . . . . 4724 1 69 . 1 1 7 7 LYS HD3 H 1 1.74 0.01 . 1 . . . . . . . . 4724 1 70 . 1 1 7 7 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . 4724 1 71 . 1 1 7 7 LYS HE3 H 1 3.01 0.01 . 1 . . . . . . . . 4724 1 72 . 1 1 7 7 LYS CA C 13 60.5 0.1 . 1 . . . . . . . . 4724 1 73 . 1 1 7 7 LYS CB C 13 33.5 0.1 . 1 . . . . . . . . 4724 1 74 . 1 1 7 7 LYS CG C 13 26.3 0.1 . 1 . . . . . . . . 4724 1 75 . 1 1 7 7 LYS CD C 13 30.5 0.1 . 1 . . . . . . . . 4724 1 76 . 1 1 7 7 LYS CE C 13 43.3 0.1 . 1 . . . . . . . . 4724 1 77 . 1 1 8 8 ALA H H 1 7.97 0.01 . 1 . . . . . . . . 4724 1 78 . 1 1 8 8 ALA HA H 1 4.13 0.01 . 1 . . . . . . . . 4724 1 79 . 1 1 8 8 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 4724 1 80 . 1 1 8 8 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4724 1 81 . 1 1 8 8 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4724 1 82 . 1 1 8 8 ALA CA C 13 56.0 0.1 . 1 . . . . . . . . 4724 1 83 . 1 1 8 8 ALA CB C 13 18.7 0.1 . 1 . . . . . . . . 4724 1 84 . 1 1 9 9 ALA H H 1 8.15 0.01 . 1 . . . . . . . . 4724 1 85 . 1 1 9 9 ALA HA H 1 4.07 0.01 . 1 . . . . . . . . 4724 1 86 . 1 1 9 9 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 4724 1 87 . 1 1 9 9 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 4724 1 88 . 1 1 9 9 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 4724 1 89 . 1 1 9 9 ALA CA C 13 56.2 0.1 . 1 . . . . . . . . 4724 1 90 . 1 1 9 9 ALA CB C 13 18.7 0.1 . 1 . . . . . . . . 4724 1 91 . 1 1 10 10 LYS H H 1 7.86 0.01 . 1 . . . . . . . . 4724 1 92 . 1 1 10 10 LYS HA H 1 4.09 0.01 . 1 . . . . . . . . 4724 1 93 . 1 1 10 10 LYS HB2 H 1 1.98 0.01 . 1 . . . . . . . . 4724 1 94 . 1 1 10 10 LYS HB3 H 1 1.98 0.01 . 1 . . . . . . . . 4724 1 95 . 1 1 10 10 LYS HG2 H 1 1.53 0.01 . 1 . . . . . . . . 4724 1 96 . 1 1 10 10 LYS HG3 H 1 1.49 0.01 . 1 . . . . . . . . 4724 1 97 . 1 1 10 10 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . 4724 1 98 . 1 1 10 10 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . 4724 1 99 . 1 1 10 10 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 4724 1 100 . 1 1 10 10 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 4724 1 101 . 1 1 10 10 LYS CA C 13 60.3 0.1 . 1 . . . . . . . . 4724 1 102 . 1 1 10 10 LYS CB C 13 33.8 0.1 . 1 . . . . . . . . 4724 1 103 . 1 1 10 10 LYS CG C 13 25.7 0.1 . 1 . . . . . . . . 4724 1 104 . 1 1 10 10 LYS CD C 13 30.5 0.1 . 1 . . . . . . . . 4724 1 105 . 1 1 10 10 LYS CE C 13 43.3 0.1 . 1 . . . . . . . . 4724 1 106 . 1 1 11 11 LYS H H 1 7.89 0.01 . 1 . . . . . . . . 4724 1 107 . 1 1 11 11 LYS HA H 1 4.18 0.01 . 1 . . . . . . . . 4724 1 108 . 1 1 11 11 LYS HB2 H 1 2.01 0.01 . 1 . . . . . . . . 4724 1 109 . 1 1 11 11 LYS HB3 H 1 2.01 0.01 . 1 . . . . . . . . 4724 1 110 . 1 1 11 11 LYS HG2 H 1 1.53 0.01 . 1 . . . . . . . . 4724 1 111 . 1 1 11 11 LYS HG3 H 1 1.53 0.01 . 1 . . . . . . . . 4724 1 112 . 1 1 11 11 LYS HD2 H 1 1.76 0.01 . 1 . . . . . . . . 4724 1 113 . 1 1 11 11 LYS HD3 H 1 1.76 0.01 . 1 . . . . . . . . 4724 1 114 . 1 1 11 11 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . 4724 1 115 . 1 1 11 11 LYS HE3 H 1 3.01 0.01 . 1 . . . . . . . . 4724 1 116 . 1 1 11 11 LYS CA C 13 59.5 0.1 . 1 . . . . . . . . 4724 1 117 . 1 1 11 11 LYS CB C 13 33.6 0.1 . 1 . . . . . . . . 4724 1 118 . 1 1 11 11 LYS CG C 13 25.5 0.1 . 1 . . . . . . . . 4724 1 119 . 1 1 11 11 LYS CD C 13 29.7 0.1 . 1 . . . . . . . . 4724 1 120 . 1 1 11 11 LYS CE C 13 43.3 0.1 . 1 . . . . . . . . 4724 1 121 . 1 1 12 12 LEU H H 1 8.38 0.01 . 1 . . . . . . . . 4724 1 122 . 1 1 12 12 LEU HA H 1 4.14 0.01 . 1 . . . . . . . . 4724 1 123 . 1 1 12 12 LEU HB2 H 1 1.87 0.01 . 1 . . . . . . . . 4724 1 124 . 1 1 12 12 LEU HB3 H 1 1.68 0.01 . 1 . . . . . . . . 4724 1 125 . 1 1 12 12 LEU HG H 1 1.78 0.01 . 1 . . . . . . . . 4724 1 126 . 1 1 12 12 LEU HD11 H 1 0.93 0.01 . 1 . . . . . . . . 4724 1 127 . 1 1 12 12 LEU HD12 H 1 0.93 0.01 . 1 . . . . . . . . 4724 1 128 . 1 1 12 12 LEU HD13 H 1 0.93 0.01 . 1 . . . . . . . . 4724 1 129 . 1 1 12 12 LEU HD21 H 1 0.93 0.01 . 1 . . . . . . . . 4724 1 130 . 1 1 12 12 LEU HD22 H 1 0.93 0.01 . 1 . . . . . . . . 4724 1 131 . 1 1 12 12 LEU HD23 H 1 0.93 0.01 . 1 . . . . . . . . 4724 1 132 . 1 1 12 12 LEU CA C 13 59.0 0.1 . 1 . . . . . . . . 4724 1 133 . 1 1 12 12 LEU CB C 13 42.8 0.1 . 1 . . . . . . . . 4724 1 134 . 1 1 12 12 LEU CG C 13 28.0 0.1 . 1 . . . . . . . . 4724 1 135 . 1 1 12 12 LEU CD1 C 13 25.0 0.1 . 1 . . . . . . . . 4724 1 136 . 1 1 12 12 LEU CD2 C 13 24.0 0.1 . 1 . . . . . . . . 4724 1 137 . 1 1 13 13 ALA H H 1 8.19 0.01 . 1 . . . . . . . . 4724 1 138 . 1 1 13 13 ALA HA H 1 4.20 0.01 . 1 . . . . . . . . 4724 1 139 . 1 1 13 13 ALA HB1 H 1 1.58 0.01 . 1 . . . . . . . . 4724 1 140 . 1 1 13 13 ALA HB2 H 1 1.58 0.01 . 1 . . . . . . . . 4724 1 141 . 1 1 13 13 ALA HB3 H 1 1.58 0.01 . 1 . . . . . . . . 4724 1 142 . 1 1 13 13 ALA CA C 13 55.7 0.1 . 1 . . . . . . . . 4724 1 143 . 1 1 13 13 ALA CB C 13 19.2 0.1 . 1 . . . . . . . . 4724 1 144 . 1 1 14 14 GLU H H 1 8.10 0.01 . 1 . . . . . . . . 4724 1 145 . 1 1 14 14 GLU HA H 1 4.24 0.01 . 1 . . . . . . . . 4724 1 146 . 1 1 14 14 GLU HB2 H 1 2.21 0.01 . 1 . . . . . . . . 4724 1 147 . 1 1 14 14 GLU HB3 H 1 2.21 0.01 . 1 . . . . . . . . 4724 1 148 . 1 1 14 14 GLU HG2 H 1 2.62 0.01 . 1 . . . . . . . . 4724 1 149 . 1 1 14 14 GLU HG3 H 1 2.41 0.01 . 1 . . . . . . . . 4724 1 150 . 1 1 14 14 GLU CA C 13 58.7 0.1 . 1 . . . . . . . . 4724 1 151 . 1 1 14 14 GLU CB C 13 31.0 0.1 . 1 . . . . . . . . 4724 1 152 . 1 1 14 14 GLU CG C 13 37.7 0.1 . 1 . . . . . . . . 4724 1 153 . 1 1 15 15 SER H H 1 7.88 0.01 . 1 . . . . . . . . 4724 1 154 . 1 1 15 15 SER HA H 1 4.46 0.01 . 1 . . . . . . . . 4724 1 155 . 1 1 15 15 SER HB2 H 1 4.07 0.01 . 1 . . . . . . . . 4724 1 156 . 1 1 15 15 SER HB3 H 1 4.07 0.01 . 1 . . . . . . . . 4724 1 157 . 1 1 15 15 SER CA C 13 60.6 0.1 . 1 . . . . . . . . 4724 1 158 . 1 1 15 15 SER CB C 13 65.2 0.1 . 1 . . . . . . . . 4724 1 stop_ save_ save_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 4724 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_2 . 4724 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.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 1 1 GLN H H 1 8.27 0.01 . 1 . . . . . . . . 4724 2 2 . 1 1 1 1 GLN HA H 1 4.34 0.01 . 1 . . . . . . . . 4724 2 3 . 1 1 1 1 GLN HB2 H 1 2.09 0.01 . 1 . . . . . . . . 4724 2 4 . 1 1 1 1 GLN HB3 H 1 1.97 0.01 . 1 . . . . . . . . 4724 2 5 . 1 1 1 1 GLN HG2 H 1 2.39 0.01 . 1 . . . . . . . . 4724 2 6 . 1 1 1 1 GLN HG3 H 1 2.39 0.01 . 1 . . . . . . . . 4724 2 7 . 1 1 1 1 GLN HE21 H 1 7.56 0.01 . 1 . . . . . . . . 4724 2 8 . 1 1 1 1 GLN HE22 H 1 6.88 0.01 . 1 . . . . . . . . 4724 2 9 . 1 1 1 1 GLN CA C 13 55.9 0.1 . 1 . . . . . . . . 4724 2 10 . 1 1 1 1 GLN CB C 13 30.1 0.1 . 1 . . . . . . . . 4724 2 11 . 1 1 1 1 GLN CG C 13 34.0 0.1 . 1 . . . . . . . . 4724 2 12 . 1 1 2 2 ALA H H 1 8.38 0.01 . 1 . . . . . . . . 4724 2 13 . 1 1 2 2 ALA HA H 1 4.59 0.01 . 1 . . . . . . . . 4724 2 14 . 1 1 2 2 ALA HB1 H 1 1.40 0.01 . 1 . . . . . . . . 4724 2 15 . 1 1 2 2 ALA HB2 H 1 1.40 0.01 . 1 . . . . . . . . 4724 2 16 . 1 1 2 2 ALA HB3 H 1 1.40 0.01 . 1 . . . . . . . . 4724 2 17 . 1 1 2 2 ALA CA C 13 51.5 0.1 . 1 . . . . . . . . 4724 2 18 . 1 1 2 2 ALA CB C 13 18.2 0.1 . 1 . . . . . . . . 4724 2 19 . 1 1 3 3 PRO HA H 1 4.39 0.01 . 1 . . . . . . . . 4724 2 20 . 1 1 3 3 PRO HB2 H 1 2.40 0.01 . 1 . . . . . . . . 4724 2 21 . 1 1 3 3 PRO HB3 H 1 1.74 0.01 . 1 . . . . . . . . 4724 2 22 . 1 1 3 3 PRO HG2 H 1 2.08 0.01 . 1 . . . . . . . . 4724 2 23 . 1 1 3 3 PRO HG3 H 1 2.08 0.01 . 1 . . . . . . . . 4724 2 24 . 1 1 3 3 PRO HD2 H 1 3.84 0.01 . 1 . . . . . . . . 4724 2 25 . 1 1 3 3 PRO HD3 H 1 3.62 0.01 . 1 . . . . . . . . 4724 2 26 . 1 1 3 3 PRO CA C 13 64.0 0.1 . 1 . . . . . . . . 4724 2 27 . 1 1 3 3 PRO CB C 13 32.3 0.1 . 1 . . . . . . . . 4724 2 28 . 1 1 3 3 PRO CG C 13 27.9 0.1 . 1 . . . . . . . . 4724 2 29 . 1 1 3 3 PRO CD C 13 50.6 0.1 . 1 . . . . . . . . 4724 2 30 . 1 1 4 4 ALA H H 1 8.49 0.01 . 1 . . . . . . . . 4724 2 31 . 1 1 4 4 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 4724 2 32 . 1 1 4 4 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . 4724 2 33 . 1 1 4 4 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . 4724 2 34 . 1 1 4 4 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . 4724 2 35 . 1 1 4 4 ALA CA C 13 54.9 0.1 . 1 . . . . . . . . 4724 2 36 . 1 1 4 4 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 4724 2 37 . 1 1 5 5 TYR H H 1 7.91 0.01 . 1 . . . . . . . . 4724 2 38 . 1 1 5 5 TYR HA H 1 4.29 0.01 . 1 . . . . . . . . 4724 2 39 . 1 1 5 5 TYR HB2 H 1 3.08 0.01 . 1 . . . . . . . . 4724 2 40 . 1 1 5 5 TYR HB3 H 1 3.08 0.01 . 1 . . . . . . . . 4724 2 41 . 1 1 5 5 TYR HD1 H 1 7.10 0.01 . 1 . . . . . . . . 4724 2 42 . 1 1 5 5 TYR HD2 H 1 7.10 0.01 . 1 . . . . . . . . 4724 2 43 . 1 1 5 5 TYR HE1 H 1 6.82 0.01 . 1 . . . . . . . . 4724 2 44 . 1 1 5 5 TYR HE2 H 1 6.82 0.01 . 1 . . . . . . . . 4724 2 45 . 1 1 5 5 TYR CA C 13 60.5 0.1 . 1 . . . . . . . . 4724 2 46 . 1 1 5 5 TYR CB C 13 37.8 0.1 . 1 . . . . . . . . 4724 2 47 . 1 1 6 6 LYS H H 1 7.48 0.01 . 1 . . . . . . . . 4724 2 48 . 1 1 6 6 LYS HA H 1 3.96 0.01 . 1 . . . . . . . . 4724 2 49 . 1 1 6 6 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 4724 2 50 . 1 1 6 6 LYS HB3 H 1 1.86 0.01 . 1 . . . . . . . . 4724 2 51 . 1 1 6 6 LYS HG2 H 1 1.32 0.01 . 1 . . . . . . . . 4724 2 52 . 1 1 6 6 LYS HG3 H 1 1.32 0.01 . 1 . . . . . . . . 4724 2 53 . 1 1 6 6 LYS HD2 H 1 1.72 0.01 . 1 . . . . . . . . 4724 2 54 . 1 1 6 6 LYS HD3 H 1 1.72 0.01 . 1 . . . . . . . . 4724 2 55 . 1 1 6 6 LYS HE2 H 1 3.04 0.01 . 1 . . . . . . . . 4724 2 56 . 1 1 6 6 LYS HE3 H 1 3.04 0.01 . 1 . . . . . . . . 4724 2 57 . 1 1 6 6 LYS CA C 13 59.3 0.1 . 1 . . . . . . . . 4724 2 58 . 1 1 6 6 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4724 2 59 . 1 1 7 7 LYS H H 1 7.78 0.01 . 1 . . . . . . . . 4724 2 60 . 1 1 7 7 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 4724 2 61 . 1 1 7 7 LYS HB2 H 1 1.92 0.01 . 1 . . . . . . . . 4724 2 62 . 1 1 7 7 LYS HB3 H 1 1.92 0.01 . 1 . . . . . . . . 4724 2 63 . 1 1 7 7 LYS HG2 H 1 1.50 0.01 . 1 . . . . . . . . 4724 2 64 . 1 1 7 7 LYS HG3 H 1 1.50 0.01 . 1 . . . . . . . . 4724 2 65 . 1 1 7 7 LYS HD2 H 1 1.75 0.01 . 1 . . . . . . . . 4724 2 66 . 1 1 7 7 LYS HD3 H 1 1.75 0.01 . 1 . . . . . . . . 4724 2 67 . 1 1 7 7 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4724 2 68 . 1 1 7 7 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4724 2 69 . 1 1 7 7 LYS CA C 13 59.3 0.1 . 1 . . . . . . . . 4724 2 70 . 1 1 7 7 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4724 2 71 . 1 1 8 8 ALA H H 1 8.07 0.01 . 1 . . . . . . . . 4724 2 72 . 1 1 8 8 ALA HA H 1 4.10 0.01 . 1 . . . . . . . . 4724 2 73 . 1 1 8 8 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 4724 2 74 . 1 1 8 8 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 4724 2 75 . 1 1 8 8 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 4724 2 76 . 1 1 8 8 ALA CA C 13 54.9 0.1 . 1 . . . . . . . . 4724 2 77 . 1 1 8 8 ALA CB C 13 18.6 0.1 . 1 . . . . . . . . 4724 2 78 . 1 1 9 9 ALA H H 1 8.20 0.01 . 1 . . . . . . . . 4724 2 79 . 1 1 9 9 ALA HA H 1 4.00 0.01 . 1 . . . . . . . . 4724 2 80 . 1 1 9 9 ALA HB1 H 1 1.52 0.01 . 1 . . . . . . . . 4724 2 81 . 1 1 9 9 ALA HB2 H 1 1.52 0.01 . 1 . . . . . . . . 4724 2 82 . 1 1 9 9 ALA HB3 H 1 1.52 0.01 . 1 . . . . . . . . 4724 2 83 . 1 1 9 9 ALA CA C 13 55.3 0.1 . 1 . . . . . . . . 4724 2 84 . 1 1 9 9 ALA CB C 13 18.4 0.1 . 1 . . . . . . . . 4724 2 85 . 1 1 10 10 LYS H H 1 7.90 0.01 . 1 . . . . . . . . 4724 2 86 . 1 1 10 10 LYS HA H 1 4.04 0.01 . 1 . . . . . . . . 4724 2 87 . 1 1 10 10 LYS HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4724 2 88 . 1 1 10 10 LYS HB3 H 1 1.94 0.01 . 1 . . . . . . . . 4724 2 89 . 1 1 10 10 LYS HG2 H 1 1.49 0.01 . 1 . . . . . . . . 4724 2 90 . 1 1 10 10 LYS HG3 H 1 1.49 0.01 . 1 . . . . . . . . 4724 2 91 . 1 1 10 10 LYS HD2 H 1 1.72 0.01 . 1 . . . . . . . . 4724 2 92 . 1 1 10 10 LYS HD3 H 1 1.72 0.01 . 1 . . . . . . . . 4724 2 93 . 1 1 10 10 LYS HE2 H 1 3.04 0.01 . 1 . . . . . . . . 4724 2 94 . 1 1 10 10 LYS HE3 H 1 3.04 0.01 . 1 . . . . . . . . 4724 2 95 . 1 1 10 10 LYS CA C 13 59.2 0.1 . 1 . . . . . . . . 4724 2 96 . 1 1 10 10 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4724 2 97 . 1 1 11 11 LYS H H 1 7.78 0.01 . 1 . . . . . . . . 4724 2 98 . 1 1 11 11 LYS HA H 1 4.17 0.01 . 1 . . . . . . . . 4724 2 99 . 1 1 11 11 LYS HB2 H 1 1.98 0.01 . 1 . . . . . . . . 4724 2 100 . 1 1 11 11 LYS HB3 H 1 1.98 0.01 . 1 . . . . . . . . 4724 2 101 . 1 1 11 11 LYS HG2 H 1 1.50 0.01 . 1 . . . . . . . . 4724 2 102 . 1 1 11 11 LYS HG3 H 1 1.50 0.01 . 1 . . . . . . . . 4724 2 103 . 1 1 11 11 LYS HD2 H 1 1.76 0.01 . 1 . . . . . . . . 4724 2 104 . 1 1 11 11 LYS HD3 H 1 1.76 0.01 . 1 . . . . . . . . 4724 2 105 . 1 1 11 11 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4724 2 106 . 1 1 11 11 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4724 2 107 . 1 1 11 11 LYS CA C 13 58.5 0.1 . 1 . . . . . . . . 4724 2 108 . 1 1 11 11 LYS CE C 13 42.2 0.1 . 1 . . . . . . . . 4724 2 109 . 1 1 12 12 LEU H H 1 8.16 0.01 . 1 . . . . . . . . 4724 2 110 . 1 1 12 12 LEU HA H 1 4.14 0.01 . 1 . . . . . . . . 4724 2 111 . 1 1 12 12 LEU HB2 H 1 1.82 0.01 . 1 . . . . . . . . 4724 2 112 . 1 1 12 12 LEU HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4724 2 113 . 1 1 12 12 LEU HG H 1 1.80 0.01 . 1 . . . . . . . . 4724 2 114 . 1 1 12 12 LEU HD11 H 1 0.93 0.01 . 1 . . . . . . . . 4724 2 115 . 1 1 12 12 LEU HD12 H 1 0.93 0.01 . 1 . . . . . . . . 4724 2 116 . 1 1 12 12 LEU HD13 H 1 0.93 0.01 . 1 . . . . . . . . 4724 2 117 . 1 1 12 12 LEU HD21 H 1 0.93 0.01 . 1 . . . . . . . . 4724 2 118 . 1 1 12 12 LEU HD22 H 1 0.93 0.01 . 1 . . . . . . . . 4724 2 119 . 1 1 12 12 LEU HD23 H 1 0.93 0.01 . 1 . . . . . . . . 4724 2 120 . 1 1 12 12 LEU CA C 13 57.7 0.1 . 1 . . . . . . . . 4724 2 121 . 1 1 12 12 LEU CB C 13 41.9 0.1 . 1 . . . . . . . . 4724 2 122 . 1 1 12 12 LEU CG C 13 27.3 0.1 . 1 . . . . . . . . 4724 2 123 . 1 1 12 12 LEU CD1 C 13 25.2 0.1 . 1 . . . . . . . . 4724 2 124 . 1 1 12 12 LEU CD2 C 13 24.4 0.1 . 1 . . . . . . . . 4724 2 125 . 1 1 13 13 ALA H H 1 8.13 0.01 . 1 . . . . . . . . 4724 2 126 . 1 1 13 13 ALA HA H 1 4.17 0.01 . 1 . . . . . . . . 4724 2 127 . 1 1 13 13 ALA HB1 H 1 1.54 0.01 . 1 . . . . . . . . 4724 2 128 . 1 1 13 13 ALA HB2 H 1 1.54 0.01 . 1 . . . . . . . . 4724 2 129 . 1 1 13 13 ALA HB3 H 1 1.54 0.01 . 1 . . . . . . . . 4724 2 130 . 1 1 13 13 ALA CA C 13 54.6 0.1 . 1 . . . . . . . . 4724 2 131 . 1 1 13 13 ALA CB C 13 18.7 0.1 . 1 . . . . . . . . 4724 2 132 . 1 1 14 14 GLU H H 1 7.97 0.01 . 1 . . . . . . . . 4724 2 133 . 1 1 14 14 GLU HA H 1 4.24 0.01 . 1 . . . . . . . . 4724 2 134 . 1 1 14 14 GLU HB2 H 1 2.15 0.01 . 1 . . . . . . . . 4724 2 135 . 1 1 14 14 GLU HB3 H 1 2.15 0.01 . 1 . . . . . . . . 4724 2 136 . 1 1 14 14 GLU HG2 H 1 2.54 0.01 . 1 . . . . . . . . 4724 2 137 . 1 1 14 14 GLU HG3 H 1 2.35 0.01 . 1 . . . . . . . . 4724 2 138 . 1 1 14 14 GLU CA C 13 57.6 0.1 . 1 . . . . . . . . 4724 2 139 . 1 1 14 14 GLU CB C 13 30.1 0.1 . 1 . . . . . . . . 4724 2 140 . 1 1 14 14 GLU CG C 13 36.6 0.1 . 1 . . . . . . . . 4724 2 141 . 1 1 15 15 SER H H 1 7.91 0.01 . 1 . . . . . . . . 4724 2 142 . 1 1 15 15 SER HA H 1 4.41 0.01 . 1 . . . . . . . . 4724 2 143 . 1 1 15 15 SER HB2 H 1 4.03 0.01 . 1 . . . . . . . . 4724 2 144 . 1 1 15 15 SER HB3 H 1 4.03 0.01 . 1 . . . . . . . . 4724 2 145 . 1 1 15 15 SER CA C 13 59.6 0.1 . 1 . . . . . . . . 4724 2 146 . 1 1 15 15 SER CB C 13 64.2 0.1 . 1 . . . . . . . . 4724 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants _Coupling_constant_list.Entry_ID 4724 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $condition_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4724 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 ALA H . . . . 1 1 4 4 ALA HA . . . 3.40 . . 0.05 . . . . . . . . . . . 4724 1 2 3JHNHA . 1 1 5 5 TYR H . . . . 1 1 5 5 TYR HA . . . 4.75 . . 0.05 . . . . . . . . . . . 4724 1 3 3JHNHA . 1 1 6 6 LYS H . . . . 1 1 6 6 LYS HA . . . 4.75 . . 0.05 . . . . . . . . . . . 4724 1 4 3JHNHA . 1 1 7 7 LYS H . . . . 1 1 7 7 LYS HA . . . 4.45 . . 0.05 . . . . . . . . . . . 4724 1 5 3JHNHA . 1 1 8 8 ALA H . . . . 1 1 8 8 ALA HA . . . 3.95 . . 0.05 . . . . . . . . . . . 4724 1 6 3JHNHA . 1 1 9 9 ALA H . . . . 1 1 9 9 ALA HA . . . 3.00 . . 0.05 . . . . . . . . . . . 4724 1 7 3JHNHA . 1 1 10 10 LYS H . . . . 1 1 10 10 LYS HA . . . 4.70 . . 0.05 . . . . . . . . . . . 4724 1 8 3JHNHA . 1 1 11 11 LYS H . . . . 1 1 11 11 LYS HA . . . 4.30 . . 0.05 . . . . . . . . . . . 4724 1 9 3JHNHA . 1 1 12 12 LEU H . . . . 1 1 12 12 LEU HA . . . 3.95 . . 0.05 . . . . . . . . . . . 4724 1 10 3JHNHA . 1 1 13 13 ALA H . . . . 1 1 13 13 ALA HA . . . 3.90 . . 0.05 . . . . . . . . . . . 4724 1 stop_ save_