data_51591 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51591 _Entry.Title ; Single alpha helix peptide (P3-7)2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-22 _Entry.Accession_date 2022-08-22 _Entry.Last_release_date 2022-08-22 _Entry.Original_release_date 2022-08-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Albert Escobedo . . . 0000-0001-7295-5111 51591 2 Jonathan Piccirillo . . . 0000-0001-9131-7270 51591 3 Juan Aranda . . . 0000-0001-9385-4651 51591 4 Tammo Diercks . . . 0000-0002-5200-0905 51591 5 Borja Mateos . . . 0000-0002-0310-4943 51591 6 Carla Garcia-Cabau . . . 0000-0003-0533-0642 51591 7 Macarena Sanchez-Navarro . . . 0000-0002-0159-2381 51591 8 Busra Topal . . . 0000-0003-4982-4134 51591 9 Mateusz Biesaga . . . 0000-0001-6443-1270 51591 10 Lasse Staby . . . 0000-0002-5588-5163 51591 11 Birthe Kragelund . . . 0000-0002-7454-1761 51591 12 Jesus Garcia . . . 0000-0003-2961-9790 51591 13 Oscar Millet . . . 0000-0001-8748-4105 51591 14 Modesto Orozco . . . 0000-0002-8608-3278 51591 15 Murray Coles . . . 0000-0001-6716-6150 51591 16 Ramon Crehuet . . . 0000-0002-6687-382X 51591 17 Xavier Salvatella . . . 0000-0002-8371-4185 51591 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 3 51591 assigned_chemical_shifts 2 51591 heteronucl_NOEs 2 51591 heteronucl_T1_relaxation 2 51591 heteronucl_T2_relaxation 2 51591 spectral_density_values 1 51591 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 127 51591 '15N chemical shifts' 52 51591 '1H chemical shifts' 305 51591 'T1 relaxation values' 50 51591 'T2 relaxation values' 50 51591 'heteronuclear NOE values' 50 51591 'residual dipolar couplings' 58 51591 'spectral density values' 24 51591 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 2 . . 2022-12-02 2022-08-22 update BMRB 'update entry citation' 51591 1 . . 2022-11-04 2022-08-22 original author 'original release' 51591 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51592 'Synthetic peptide P1-5' 51591 BMRB 51593 'Synthetic peptide P2-6' 51591 BMRB 51594 'Synthetic peptide P3-7' 51591 BMRB 51595 'Synthetic peptide P5-9' 51591 BMRB 51596 'Switchable single alpha helix peptide E(P3-7)3' 51591 BMRB 51597 'Single alpha helix peptide (P3-7)3' 51591 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51591 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36400768 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A glutamine-based single alpha-helix scaffold to target globular proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 7073 _Citation.Page_last 7073 _Citation.Year 2022 _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 Albert Escobedo . . . . 51591 1 2 Jonathan Piccirillo . G. . . 51591 1 3 Juan Aranda . . . . 51591 1 4 Tammo Diercks . . . . 51591 1 5 Borja Mateos . . . . 51591 1 6 Carla Garcia-Cabau . . . . 51591 1 7 Macarena Sanchez-Navarro . . . . 51591 1 8 Busra Topal . . . . 51591 1 9 Mateusz Biesaga . . . . 51591 1 10 Lasse Staby . . . . 51591 1 11 Birthe Kragelund . B. . . 51591 1 12 Jesus Garcia . . . . 51591 1 13 Oscar Millet . . . . 51591 1 14 Modesto Orozco . . . . 51591 1 15 Murray Coles . . . . 51591 1 16 Ramon Crehuet . . . . 51591 1 17 Xavier Salvatella . . . . 51591 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SAH, scaffold, peptide, target, PPIs' 51591 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51591 _Assembly.ID 1 _Assembly.Name (P3-7)2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 (P3-7)2 1 $entity_1 . . yes native no no . . . 51591 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51591 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KKPGASLAALQALQALQAAQ AAKKY ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . LYS . 51591 1 2 . LYS . 51591 1 3 . PRO . 51591 1 4 . GLY . 51591 1 5 . ALA . 51591 1 6 . SER . 51591 1 7 . LEU . 51591 1 8 . ALA . 51591 1 9 . ALA . 51591 1 10 . LEU . 51591 1 11 . GLN . 51591 1 12 . ALA . 51591 1 13 . LEU . 51591 1 14 . GLN . 51591 1 15 . ALA . 51591 1 16 . LEU . 51591 1 17 . GLN . 51591 1 18 . ALA . 51591 1 19 . ALA . 51591 1 20 . GLN . 51591 1 21 . ALA . 51591 1 22 . ALA . 51591 1 23 . LYS . 51591 1 24 . LYS . 51591 1 25 . TYR . 51591 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 . LYS 1 1 51591 1 . LYS 2 2 51591 1 . PRO 3 3 51591 1 . GLY 4 4 51591 1 . ALA 5 5 51591 1 . SER 6 6 51591 1 . LEU 7 7 51591 1 . ALA 8 8 51591 1 . ALA 9 9 51591 1 . LEU 10 10 51591 1 . GLN 11 11 51591 1 . ALA 12 12 51591 1 . LEU 13 13 51591 1 . GLN 14 14 51591 1 . ALA 15 15 51591 1 . LEU 16 16 51591 1 . GLN 17 17 51591 1 . ALA 18 18 51591 1 . ALA 19 19 51591 1 . GLN 20 20 51591 1 . ALA 21 21 51591 1 . ALA 22 22 51591 1 . LYS 23 23 51591 1 . LYS 24 24 51591 1 . TYR 25 25 51591 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51591 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'Synthetic design' 51591 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51591 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pDEST17 . . . 51591 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51591 _Sample.ID 1 _Sample.Name (P3-7)2_13C15N _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (P3-7)2 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51591 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51591 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51591 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51591 _Sample.ID 2 _Sample.Name (P3-7)2_15N _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '50% H2O/50% 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 (P3-7)2 '[U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51591 2 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51591 2 3 'phosphoric acid' 'natural abundance' . . . . . . 20 . . mM . . . . 51591 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51591 _Sample.ID 3 _Sample.Name (P3-7)2_13C15N_RDC _Sample.Type 'gel solution' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (P3-7)2 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51591 3 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51591 3 3 'phosphoric acid' 'natural abundance' . . . . . . 20 . . mM . . . . 51591 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51591 _Sample_condition_list.ID 1 _Sample_condition_list.Name NMR_physiologic_pH _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' 120 . mM 51591 1 pH 7.4 . pH 51591 1 pressure 1 . atm 51591 1 temperature 278 . K 51591 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51591 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51591 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51591 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51591 2 processing . 51591 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51591 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51591 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51591 _Software.ID 4 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51591 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51591 _Software.ID 5 _Software.Type . _Software.Name MATLAB _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51591 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51591 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name B800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51591 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name B600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51591 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 2 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 5 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 6 '2D CACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 7 '2D CON' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 8 '3D [H]C,NH HSQC-NOESY-HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 9 '3D [H]CC[CA]NH TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 10 '3D [H]CC[CO]NH TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 11 'T1/R1 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 12 'T1/R1 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51591 1 13 'T2/R2 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 14 'T2/R2 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51591 1 15 '1H-15N heteronoe' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51591 1 16 '1H-15N heteronoe' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51591 1 17 '2D 1H-15N BEST-TROSY' no no no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51591 1 18 '2D 1H-15N HSQC no 13C decoupling' no no no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51591 1 19 '2D 1H-15N BEST-TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51591 1 20 '2D 1H-15N HSQC no 13C decoupling' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51591 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51591 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CS_ref _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 C 13 DSS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . 51591 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 51591 1 N 15 DSS nitrogen . . . . ppm 0.0 internal direct 1.0 . . . . . 51591 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '(P3-7)2 backbone' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 '3D HNCO' . . . 51591 1 2 '3D HN(CA)CO' . . . 51591 1 3 '3D HN(CO)CA' . . . 51591 1 4 '3D HNCA' . . . 51591 1 5 '3D HN(CO)CACB' . . . 51591 1 6 '2D CACO' . . . 51591 1 7 '2D CON' . . . 51591 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51591 1 2 $software_2 . . 51591 1 3 $software_3 . . 51591 1 4 $software_4 . . 51591 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4 4 GLY H H 1 8.721 0.010 . 1 . . . . . 4 GLY H . 51591 1 2 . 1 . 1 4 4 GLY HA2 H 1 3.941 0.001 . 2 . . . . . 4 GLY HA2 . 51591 1 3 . 1 . 1 4 4 GLY HA3 H 1 4.008 0.001 . 2 . . . . . 4 GLY HA3 . 51591 1 4 . 1 . 1 4 4 GLY C C 13 174.125 0.000 . 1 . . . . . 4 GLY C . 51591 1 5 . 1 . 1 4 4 GLY CA C 13 45.093 0.000 . 1 . . . . . 4 GLY CA . 51591 1 6 . 1 . 1 4 4 GLY N N 15 109.891 0.000 . 1 . . . . . 4 GLY N . 51591 1 7 . 1 . 1 5 5 ALA H H 1 8.341 0.009 . 1 . . . . . 5 ALA H . 51591 1 8 . 1 . 1 5 5 ALA HA H 1 4.313 0.000 . 1 . . . . . 5 ALA HA . 51591 1 9 . 1 . 1 5 5 ALA HB1 H 1 1.429 0.000 . 1 . . . . . 5 ALA HB1 . 51591 1 10 . 1 . 1 5 5 ALA HB2 H 1 1.429 0.000 . 1 . . . . . 5 ALA HB2 . 51591 1 11 . 1 . 1 5 5 ALA HB3 H 1 1.429 0.000 . 1 . . . . . 5 ALA HB3 . 51591 1 12 . 1 . 1 5 5 ALA C C 13 178.465 0.000 . 1 . . . . . 5 ALA C . 51591 1 13 . 1 . 1 5 5 ALA CA C 13 53.057 0.000 . 1 . . . . . 5 ALA CA . 51591 1 14 . 1 . 1 5 5 ALA N N 15 124.176 0.052 . 1 . . . . . 5 ALA N . 51591 1 15 . 1 . 1 6 6 SER H H 1 8.602 0.008 . 1 . . . . . 6 SER H . 51591 1 16 . 1 . 1 6 6 SER HA H 1 4.404 0.003 . 1 . . . . . 6 SER HA . 51591 1 17 . 1 . 1 6 6 SER HB2 H 1 4.071 0.006 . 2 . . . . . 6 SER HB2 . 51591 1 18 . 1 . 1 6 6 SER HB3 H 1 3.957 0.002 . 2 . . . . . 6 SER HB3 . 51591 1 19 . 1 . 1 6 6 SER C C 13 175.332 0.000 . 1 . . . . . 6 SER C . 51591 1 20 . 1 . 1 6 6 SER CA C 13 58.694 0.000 . 1 . . . . . 6 SER CA . 51591 1 21 . 1 . 1 6 6 SER N N 15 116.071 0.000 . 1 . . . . . 6 SER N . 51591 1 22 . 1 . 1 7 7 LEU H H 1 8.483 0.002 . 1 . . . . . 7 LEU H . 51591 1 23 . 1 . 1 7 7 LEU HA H 1 4.250 0.001 . 1 . . . . . 7 LEU HA . 51591 1 24 . 1 . 1 7 7 LEU HB2 H 1 1.676 0.000 . 1 . . . . . 7 LEU HB2 . 51591 1 25 . 1 . 1 7 7 LEU HD11 H 1 0.913 0.000 . 2 . . . . . 7 LEU HD11 . 51591 1 26 . 1 . 1 7 7 LEU HD12 H 1 0.913 0.000 . 2 . . . . . 7 LEU HD12 . 51591 1 27 . 1 . 1 7 7 LEU HD13 H 1 0.913 0.000 . 2 . . . . . 7 LEU HD13 . 51591 1 28 . 1 . 1 7 7 LEU HD21 H 1 0.978 0.000 . 2 . . . . . 7 LEU HD21 . 51591 1 29 . 1 . 1 7 7 LEU HD22 H 1 0.978 0.000 . 2 . . . . . 7 LEU HD22 . 51591 1 30 . 1 . 1 7 7 LEU HD23 H 1 0.978 0.000 . 2 . . . . . 7 LEU HD23 . 51591 1 31 . 1 . 1 7 7 LEU C C 13 178.638 0.004 . 1 . . . . . 7 LEU C . 51591 1 32 . 1 . 1 7 7 LEU CA C 13 57.219 0.003 . 1 . . . . . 7 LEU CA . 51591 1 33 . 1 . 1 7 7 LEU N N 15 124.653 0.044 . 1 . . . . . 7 LEU N . 51591 1 34 . 1 . 1 8 8 ALA H H 1 8.365 0.001 . 1 . . . . . 8 ALA H . 51591 1 35 . 1 . 1 8 8 ALA HA H 1 4.190 0.000 . 1 . . . . . 8 ALA HA . 51591 1 36 . 1 . 1 8 8 ALA HB1 H 1 1.432 0.000 . 1 . . . . . 8 ALA HB1 . 51591 1 37 . 1 . 1 8 8 ALA HB2 H 1 1.432 0.000 . 1 . . . . . 8 ALA HB2 . 51591 1 38 . 1 . 1 8 8 ALA HB3 H 1 1.432 0.000 . 1 . . . . . 8 ALA HB3 . 51591 1 39 . 1 . 1 8 8 ALA C C 13 180.237 0.005 . 1 . . . . . 8 ALA C . 51591 1 40 . 1 . 1 8 8 ALA CA C 13 54.549 0.000 . 1 . . . . . 8 ALA CA . 51591 1 41 . 1 . 1 8 8 ALA N N 15 122.048 0.020 . 1 . . . . . 8 ALA N . 51591 1 42 . 1 . 1 9 9 ALA H H 1 8.156 0.002 . 1 . . . . . 9 ALA H . 51591 1 43 . 1 . 1 9 9 ALA HA H 1 4.218 0.000 . 1 . . . . . 9 ALA HA . 51591 1 44 . 1 . 1 9 9 ALA HB1 H 1 1.503 0.000 . 1 . . . . . 9 ALA HB1 . 51591 1 45 . 1 . 1 9 9 ALA HB2 H 1 1.503 0.000 . 1 . . . . . 9 ALA HB2 . 51591 1 46 . 1 . 1 9 9 ALA HB3 H 1 1.503 0.000 . 1 . . . . . 9 ALA HB3 . 51591 1 47 . 1 . 1 9 9 ALA C C 13 180.441 0.001 . 1 . . . . . 9 ALA C . 51591 1 48 . 1 . 1 9 9 ALA CA C 13 54.529 0.000 . 1 . . . . . 9 ALA CA . 51591 1 49 . 1 . 1 9 9 ALA N N 15 122.308 0.019 . 1 . . . . . 9 ALA N . 51591 1 50 . 1 . 1 10 10 LEU H H 1 8.137 0.001 . 1 . . . . . 10 LEU H . 51591 1 51 . 1 . 1 10 10 LEU HA H 1 4.207 0.002 . 1 . . . . . 10 LEU HA . 51591 1 52 . 1 . 1 10 10 LEU HB2 H 1 1.720 0.000 . 2 . . . . . 10 LEU HB2 . 51591 1 53 . 1 . 1 10 10 LEU HB3 H 1 1.827 0.000 . 2 . . . . . 10 LEU HB3 . 51591 1 54 . 1 . 1 10 10 LEU HD11 H 1 0.920 0.000 . 1 . . . . . 10 LEU HD11 . 51591 1 55 . 1 . 1 10 10 LEU HD12 H 1 0.920 0.000 . 1 . . . . . 10 LEU HD12 . 51591 1 56 . 1 . 1 10 10 LEU HD13 H 1 0.920 0.000 . 1 . . . . . 10 LEU HD13 . 51591 1 57 . 1 . 1 10 10 LEU C C 13 179.506 0.001 . 1 . . . . . 10 LEU C . 51591 1 58 . 1 . 1 10 10 LEU CA C 13 57.567 0.003 . 1 . . . . . 10 LEU CA . 51591 1 59 . 1 . 1 10 10 LEU N N 15 121.276 0.035 . 1 . . . . . 10 LEU N . 51591 1 60 . 1 . 1 11 11 GLN H H 1 8.500 0.002 . 1 . . . . . 11 GLN H . 51591 1 61 . 1 . 1 11 11 GLN HA H 1 4.120 0.001 . 1 . . . . . 11 GLN HA . 51591 1 62 . 1 . 1 11 11 GLN HB2 H 1 2.090 0.000 . 2 . . . . . 11 GLN HB2 . 51591 1 63 . 1 . 1 11 11 GLN HB3 H 1 2.187 0.000 . 2 . . . . . 11 GLN HB3 . 51591 1 64 . 1 . 1 11 11 GLN HG2 H 1 2.427 0.000 . 2 . . . . . 11 GLN HG2 . 51591 1 65 . 1 . 1 11 11 GLN HG3 H 1 2.557 0.000 . 2 . . . . . 11 GLN HG3 . 51591 1 66 . 1 . 1 11 11 GLN HE21 H 1 7.585 0.000 . 1 . . . . . 11 GLN HE21 . 51591 1 67 . 1 . 1 11 11 GLN C C 13 178.808 0.000 . 1 . . . . . 11 GLN C . 51591 1 68 . 1 . 1 11 11 GLN CA C 13 58.484 0.006 . 1 . . . . . 11 GLN CA . 51591 1 69 . 1 . 1 11 11 GLN N N 15 119.672 0.023 . 1 . . . . . 11 GLN N . 51591 1 70 . 1 . 1 11 11 GLN NE2 N 15 111.688 0.000 . 1 . . . . . 11 GLN NE2 . 51591 1 71 . 1 . 1 12 12 ALA H H 1 8.133 0.002 . 1 . . . . . 12 ALA H . 51591 1 72 . 1 . 1 12 12 ALA HA H 1 4.247 0.000 . 1 . . . . . 12 ALA HA . 51591 1 73 . 1 . 1 12 12 ALA HB1 H 1 1.509 0.000 . 1 . . . . . 12 ALA HB1 . 51591 1 74 . 1 . 1 12 12 ALA HB2 H 1 1.509 0.000 . 1 . . . . . 12 ALA HB2 . 51591 1 75 . 1 . 1 12 12 ALA HB3 H 1 1.509 0.000 . 1 . . . . . 12 ALA HB3 . 51591 1 76 . 1 . 1 12 12 ALA C C 13 180.189 0.001 . 1 . . . . . 12 ALA C . 51591 1 77 . 1 . 1 12 12 ALA CA C 13 54.636 0.002 . 1 . . . . . 12 ALA CA . 51591 1 78 . 1 . 1 12 12 ALA N N 15 123.184 0.028 . 1 . . . . . 12 ALA N . 51591 1 79 . 1 . 1 13 13 LEU H H 1 7.942 0.002 . 1 . . . . . 13 LEU H . 51591 1 80 . 1 . 1 13 13 LEU HA H 1 4.241 0.007 . 1 . . . . . 13 LEU HA . 51591 1 81 . 1 . 1 13 13 LEU HB2 H 1 1.695 0.000 . 2 . . . . . 13 LEU HB2 . 51591 1 82 . 1 . 1 13 13 LEU HB3 H 1 1.797 0.000 . 2 . . . . . 13 LEU HB3 . 51591 1 83 . 1 . 1 13 13 LEU HD11 H 1 0.938 0.000 . 1 . . . . . 13 LEU HD11 . 51591 1 84 . 1 . 1 13 13 LEU HD12 H 1 0.938 0.000 . 1 . . . . . 13 LEU HD12 . 51591 1 85 . 1 . 1 13 13 LEU HD13 H 1 0.938 0.000 . 1 . . . . . 13 LEU HD13 . 51591 1 86 . 1 . 1 13 13 LEU C C 13 179.305 0.002 . 1 . . . . . 13 LEU C . 51591 1 87 . 1 . 1 13 13 LEU CA C 13 57.583 0.001 . 1 . . . . . 13 LEU CA . 51591 1 88 . 1 . 1 13 13 LEU N N 15 120.992 0.034 . 1 . . . . . 13 LEU N . 51591 1 89 . 1 . 1 14 14 GLN H H 1 8.327 0.003 . 1 . . . . . 14 GLN H . 51591 1 90 . 1 . 1 14 14 GLN HA H 1 4.117 0.003 . 1 . . . . . 14 GLN HA . 51591 1 91 . 1 . 1 14 14 GLN HB2 H 1 2.116 0.000 . 2 . . . . . 14 GLN HB2 . 51591 1 92 . 1 . 1 14 14 GLN HB3 H 1 2.202 0.000 . 2 . . . . . 14 GLN HB3 . 51591 1 93 . 1 . 1 14 14 GLN HG2 H 1 2.434 0.000 . 2 . . . . . 14 GLN HG2 . 51591 1 94 . 1 . 1 14 14 GLN HG3 H 1 2.568 0.000 . 2 . . . . . 14 GLN HG3 . 51591 1 95 . 1 . 1 14 14 GLN HE21 H 1 7.594 0.000 . 1 . . . . . 14 GLN HE21 . 51591 1 96 . 1 . 1 14 14 GLN C C 13 178.655 0.002 . 1 . . . . . 14 GLN C . 51591 1 97 . 1 . 1 14 14 GLN CA C 13 58.406 0.003 . 1 . . . . . 14 GLN CA . 51591 1 98 . 1 . 1 14 14 GLN N N 15 119.483 0.026 . 1 . . . . . 14 GLN N . 51591 1 99 . 1 . 1 14 14 GLN NE2 N 15 111.616 0.000 . 1 . . . . . 14 GLN NE2 . 51591 1 100 . 1 . 1 15 15 ALA H H 1 8.120 0.002 . 1 . . . . . 15 ALA H . 51591 1 101 . 1 . 1 15 15 ALA HA H 1 4.253 0.000 . 1 . . . . . 15 ALA HA . 51591 1 102 . 1 . 1 15 15 ALA HB1 H 1 1.509 0.000 . 1 . . . . . 15 ALA HB1 . 51591 1 103 . 1 . 1 15 15 ALA HB2 H 1 1.509 0.000 . 1 . . . . . 15 ALA HB2 . 51591 1 104 . 1 . 1 15 15 ALA HB3 H 1 1.509 0.000 . 1 . . . . . 15 ALA HB3 . 51591 1 105 . 1 . 1 15 15 ALA C C 13 180.197 0.001 . 1 . . . . . 15 ALA C . 51591 1 106 . 1 . 1 15 15 ALA CA C 13 54.523 0.000 . 1 . . . . . 15 ALA CA . 51591 1 107 . 1 . 1 15 15 ALA N N 15 122.845 0.026 . 1 . . . . . 15 ALA N . 51591 1 108 . 1 . 1 16 16 LEU H H 1 7.937 0.003 . 1 . . . . . 16 LEU H . 51591 1 109 . 1 . 1 16 16 LEU HA H 1 4.240 0.001 . 1 . . . . . 16 LEU HA . 51591 1 110 . 1 . 1 16 16 LEU HB2 H 1 1.824 0.000 . 1 . . . . . 16 LEU HB2 . 51591 1 111 . 1 . 1 16 16 LEU HD11 H 1 0.948 0.000 . 1 . . . . . 16 LEU HD11 . 51591 1 112 . 1 . 1 16 16 LEU HD12 H 1 0.948 0.000 . 1 . . . . . 16 LEU HD12 . 51591 1 113 . 1 . 1 16 16 LEU HD13 H 1 0.948 0.000 . 1 . . . . . 16 LEU HD13 . 51591 1 114 . 1 . 1 16 16 LEU C C 13 179.257 0.001 . 1 . . . . . 16 LEU C . 51591 1 115 . 1 . 1 16 16 LEU CA C 13 57.411 0.010 . 1 . . . . . 16 LEU CA . 51591 1 116 . 1 . 1 16 16 LEU N N 15 121.307 0.033 . 1 . . . . . 16 LEU N . 51591 1 117 . 1 . 1 17 17 GLN H H 1 8.295 0.002 . 1 . . . . . 17 GLN H . 51591 1 118 . 1 . 1 17 17 GLN HA H 1 4.118 0.003 . 1 . . . . . 17 GLN HA . 51591 1 119 . 1 . 1 17 17 GLN HB2 H 1 2.107 0.000 . 2 . . . . . 17 GLN HB2 . 51591 1 120 . 1 . 1 17 17 GLN HB3 H 1 2.183 0.000 . 2 . . . . . 17 GLN HB3 . 51591 1 121 . 1 . 1 17 17 GLN HG2 H 1 2.418 0.000 . 2 . . . . . 17 GLN HG2 . 51591 1 122 . 1 . 1 17 17 GLN HG3 H 1 2.559 0.000 . 2 . . . . . 17 GLN HG3 . 51591 1 123 . 1 . 1 17 17 GLN HE21 H 1 7.606 0.000 . 1 . . . . . 17 GLN HE21 . 51591 1 124 . 1 . 1 17 17 GLN C C 13 178.462 0.001 . 1 . . . . . 17 GLN C . 51591 1 125 . 1 . 1 17 17 GLN CA C 13 58.008 0.006 . 1 . . . . . 17 GLN CA . 51591 1 126 . 1 . 1 17 17 GLN N N 15 119.253 0.026 . 1 . . . . . 17 GLN N . 51591 1 127 . 1 . 1 17 17 GLN NE2 N 15 111.769 0.000 . 1 . . . . . 17 GLN NE2 . 51591 1 128 . 1 . 1 18 18 ALA H H 1 8.223 0.001 . 1 . . . . . 18 ALA H . 51591 1 129 . 1 . 1 18 18 ALA HA H 1 4.226 0.001 . 1 . . . . . 18 ALA HA . 51591 1 130 . 1 . 1 18 18 ALA HB1 H 1 1.488 0.000 . 1 . . . . . 18 ALA HB1 . 51591 1 131 . 1 . 1 18 18 ALA HB2 H 1 1.488 0.000 . 1 . . . . . 18 ALA HB2 . 51591 1 132 . 1 . 1 18 18 ALA HB3 H 1 1.488 0.000 . 1 . . . . . 18 ALA HB3 . 51591 1 133 . 1 . 1 18 18 ALA C C 13 179.488 0.000 . 1 . . . . . 18 ALA C . 51591 1 134 . 1 . 1 18 18 ALA CA C 13 54.145 0.000 . 1 . . . . . 18 ALA CA . 51591 1 135 . 1 . 1 18 18 ALA N N 15 123.039 0.027 . 1 . . . . . 18 ALA N . 51591 1 136 . 1 . 1 19 19 ALA H H 1 7.993 0.003 . 1 . . . . . 19 ALA H . 51591 1 137 . 1 . 1 19 19 ALA HA H 1 4.244 0.002 . 1 . . . . . 19 ALA HA . 51591 1 138 . 1 . 1 19 19 ALA HB1 H 1 1.514 0.000 . 1 . . . . . 19 ALA HB1 . 51591 1 139 . 1 . 1 19 19 ALA HB2 H 1 1.514 0.000 . 1 . . . . . 19 ALA HB2 . 51591 1 140 . 1 . 1 19 19 ALA HB3 H 1 1.514 0.000 . 1 . . . . . 19 ALA HB3 . 51591 1 141 . 1 . 1 19 19 ALA C C 13 179.555 0.006 . 1 . . . . . 19 ALA C . 51591 1 142 . 1 . 1 19 19 ALA CA C 13 53.889 0.000 . 1 . . . . . 19 ALA CA . 51591 1 143 . 1 . 1 19 19 ALA N N 15 121.686 0.031 . 1 . . . . . 19 ALA N . 51591 1 144 . 1 . 1 20 20 GLN H H 1 8.117 0.002 . 1 . . . . . 20 GLN H . 51591 1 145 . 1 . 1 20 20 GLN HA H 1 4.173 0.007 . 1 . . . . . 20 GLN HA . 51591 1 146 . 1 . 1 20 20 GLN HB2 H 1 2.130 0.000 . 1 . . . . . 20 GLN HB2 . 51591 1 147 . 1 . 1 20 20 GLN HG2 H 1 2.447 0.000 . 2 . . . . . 20 GLN HG2 . 51591 1 148 . 1 . 1 20 20 GLN HG3 H 1 2.527 0.000 . 2 . . . . . 20 GLN HG3 . 51591 1 149 . 1 . 1 20 20 GLN HE21 H 1 7.597 0.000 . 1 . . . . . 20 GLN HE21 . 51591 1 150 . 1 . 1 20 20 GLN C C 13 177.155 0.001 . 1 . . . . . 20 GLN C . 51591 1 151 . 1 . 1 20 20 GLN CA C 13 56.964 0.001 . 1 . . . . . 20 GLN CA . 51591 1 152 . 1 . 1 20 20 GLN N N 15 118.027 0.026 . 1 . . . . . 20 GLN N . 51591 1 153 . 1 . 1 20 20 GLN NE2 N 15 112.428 0.000 . 1 . . . . . 20 GLN NE2 . 51591 1 154 . 1 . 1 21 21 ALA H H 1 8.021 0.004 . 1 . . . . . 21 ALA H . 51591 1 155 . 1 . 1 21 21 ALA HA H 1 4.248 0.000 . 1 . . . . . 21 ALA HA . 51591 1 156 . 1 . 1 21 21 ALA HB1 H 1 1.460 0.000 . 1 . . . . . 21 ALA HB1 . 51591 1 157 . 1 . 1 21 21 ALA HB2 H 1 1.460 0.000 . 1 . . . . . 21 ALA HB2 . 51591 1 158 . 1 . 1 21 21 ALA HB3 H 1 1.460 0.000 . 1 . . . . . 21 ALA HB3 . 51591 1 159 . 1 . 1 21 21 ALA C C 13 177.950 0.000 . 1 . . . . . 21 ALA C . 51591 1 160 . 1 . 1 21 21 ALA CA C 13 53.120 0.000 . 1 . . . . . 21 ALA CA . 51591 1 161 . 1 . 1 21 21 ALA N N 15 123.092 0.032 . 1 . . . . . 21 ALA N . 51591 1 162 . 1 . 1 22 22 ALA H H 1 7.904 0.005 . 1 . . . . . 22 ALA H . 51591 1 163 . 1 . 1 22 22 ALA HA H 1 4.253 0.003 . 1 . . . . . 22 ALA HA . 51591 1 164 . 1 . 1 22 22 ALA HB1 H 1 1.429 0.000 . 1 . . . . . 22 ALA HB1 . 51591 1 165 . 1 . 1 22 22 ALA HB2 H 1 1.429 0.000 . 1 . . . . . 22 ALA HB2 . 51591 1 166 . 1 . 1 22 22 ALA HB3 H 1 1.429 0.000 . 1 . . . . . 22 ALA HB3 . 51591 1 167 . 1 . 1 22 22 ALA C C 13 177.718 0.001 . 1 . . . . . 22 ALA C . 51591 1 168 . 1 . 1 22 22 ALA CA C 13 52.510 0.016 . 1 . . . . . 22 ALA CA . 51591 1 169 . 1 . 1 22 22 ALA N N 15 121.527 0.025 . 1 . . . . . 22 ALA N . 51591 1 170 . 1 . 1 23 23 LYS H H 1 7.996 0.002 . 1 . . . . . 23 LYS H . 51591 1 171 . 1 . 1 23 23 LYS HA H 1 4.196 0.001 . 1 . . . . . 23 LYS HA . 51591 1 172 . 1 . 1 23 23 LYS HB2 H 1 1.661 0.000 . 2 . . . . . 23 LYS HB2 . 51591 1 173 . 1 . 1 23 23 LYS HB3 H 1 1.744 0.000 . 2 . . . . . 23 LYS HB3 . 51591 1 174 . 1 . 1 23 23 LYS HG2 H 1 1.334 0.000 . 2 . . . . . 23 LYS HG2 . 51591 1 175 . 1 . 1 23 23 LYS HG3 H 1 1.416 0.000 . 2 . . . . . 23 LYS HG3 . 51591 1 176 . 1 . 1 23 23 LYS HE2 H 1 2.935 0.000 . 1 . . . . . 23 LYS HE2 . 51591 1 177 . 1 . 1 23 23 LYS C C 13 176.129 0.002 . 1 . . . . . 23 LYS C . 51591 1 178 . 1 . 1 23 23 LYS CA C 13 56.383 0.000 . 1 . . . . . 23 LYS CA . 51591 1 179 . 1 . 1 23 23 LYS N N 15 120.447 0.017 . 1 . . . . . 23 LYS N . 51591 1 180 . 1 . 1 24 24 LYS H H 1 8.291 0.001 . 1 . . . . . 24 LYS H . 51591 1 181 . 1 . 1 24 24 LYS HA H 1 4.293 0.002 . 1 . . . . . 24 LYS HA . 51591 1 182 . 1 . 1 24 24 LYS HB2 H 1 1.680 0.000 . 2 . . . . . 24 LYS HB2 . 51591 1 183 . 1 . 1 24 24 LYS HB3 H 1 1.788 0.000 . 2 . . . . . 24 LYS HB3 . 51591 1 184 . 1 . 1 24 24 LYS HG2 H 1 1.358 0.000 . 2 . . . . . 24 LYS HG2 . 51591 1 185 . 1 . 1 24 24 LYS HG3 H 1 1.431 0.000 . 2 . . . . . 24 LYS HG3 . 51591 1 186 . 1 . 1 24 24 LYS HE2 H 1 2.985 0.000 . 1 . . . . . 24 LYS HE2 . 51591 1 187 . 1 . 1 24 24 LYS C C 13 175.222 0.001 . 1 . . . . . 24 LYS C . 51591 1 188 . 1 . 1 24 24 LYS CA C 13 56.040 0.024 . 1 . . . . . 24 LYS CA . 51591 1 189 . 1 . 1 24 24 LYS N N 15 123.322 0.015 . 1 . . . . . 24 LYS N . 51591 1 190 . 1 . 1 25 25 TYR H H 1 7.843 0.001 . 1 . . . . . 25 TYR H . 51591 1 191 . 1 . 1 25 25 TYR HA H 1 4.380 0.000 . 1 . . . . . 25 TYR HA . 51591 1 192 . 1 . 1 25 25 TYR HB2 H 1 2.866 0.000 . 2 . . . . . 25 TYR HB2 . 51591 1 193 . 1 . 1 25 25 TYR HB3 H 1 3.098 0.000 . 2 . . . . . 25 TYR HB3 . 51591 1 194 . 1 . 1 25 25 TYR C C 13 180.480 0.000 . 1 . . . . . 25 TYR C . 51591 1 195 . 1 . 1 25 25 TYR CA C 13 59.137 0.000 . 1 . . . . . 25 TYR CA . 51591 1 196 . 1 . 1 25 25 TYR N N 15 126.225 0.000 . 1 . . . . . 25 TYR N . 51591 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51591 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '(P3-7)2 side chains' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 8 '3D [H]C,NH HSQC-NOESY-HSQC' . . . 51591 2 9 '3D [H]CC[CA]NH TOCSY' . . . 51591 2 10 '3D [H]CC[CO]NH TOCSY' . . . 51591 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51591 2 2 $software_2 . . 51591 2 3 $software_3 . . 51591 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 LYS HA H 1 3.50 0.02 . 1 . . . . . 1 LYS HA . 51591 2 2 . 1 . 1 1 1 LYS HB2 H 1 1.49 0.02 . 1 . . . . . 1 LYS HB2 . 51591 2 3 . 1 . 1 1 1 LYS HB3 H 1 1.46 0.02 . 1 . . . . . 1 LYS HB3 . 51591 2 4 . 1 . 1 1 1 LYS HG2 H 1 1.22 0.02 . 1 . . . . . 1 LYS HG2 . 51591 2 5 . 1 . 1 1 1 LYS HG3 H 1 1.18 0.02 . 1 . . . . . 1 LYS HG3 . 51591 2 6 . 1 . 1 1 1 LYS HD2 H 1 1.40 0.02 . 1 . . . . . 1 LYS HD2 . 51591 2 7 . 1 . 1 1 1 LYS HD3 H 1 1.37 0.02 . 1 . . . . . 1 LYS HD3 . 51591 2 8 . 1 . 1 1 1 LYS HE2 H 1 2.68 0.02 . 1 . . . . . 1 LYS HE2 . 51591 2 9 . 1 . 1 1 1 LYS HE3 H 1 2.68 0.02 . 1 . . . . . 1 LYS HE3 . 51591 2 10 . 1 . 1 1 1 LYS CA C 13 55.55 0.05 . 1 . . . . . 1 LYS CA . 51591 2 11 . 1 . 1 1 1 LYS CB C 13 34.14 0.05 . 1 . . . . . 1 LYS CB . 51591 2 12 . 1 . 1 1 1 LYS CG C 13 24.36 0.05 . 1 . . . . . 1 LYS CG . 51591 2 13 . 1 . 1 1 1 LYS CD C 13 28.96 0.05 . 1 . . . . . 1 LYS CD . 51591 2 14 . 1 . 1 1 1 LYS CE C 13 41.61 0.05 . 1 . . . . . 1 LYS CE . 51591 2 15 . 1 . 1 2 2 LYS HA H 1 4.31 0.02 . 1 . . . . . 2 LYS HA . 51591 2 16 . 1 . 1 2 2 LYS HB2 H 1 1.54 0.02 . 1 . . . . . 2 LYS HB2 . 51591 2 17 . 1 . 1 2 2 LYS HB3 H 1 1.44 0.02 . 1 . . . . . 2 LYS HB3 . 51591 2 18 . 1 . 1 2 2 LYS HG2 H 1 1.11 0.02 . 1 . . . . . 2 LYS HG2 . 51591 2 19 . 1 . 1 2 2 LYS HG3 H 1 1.11 0.02 . 1 . . . . . 2 LYS HG3 . 51591 2 20 . 1 . 1 2 2 LYS HD2 H 1 1.38 0.02 . 1 . . . . . 2 LYS HD2 . 51591 2 21 . 1 . 1 2 2 LYS HD3 H 1 1.38 0.02 . 1 . . . . . 2 LYS HD3 . 51591 2 22 . 1 . 1 2 2 LYS HE2 H 1 2.68 0.02 . 1 . . . . . 2 LYS HE2 . 51591 2 23 . 1 . 1 2 2 LYS HE3 H 1 2.68 0.02 . 1 . . . . . 2 LYS HE3 . 51591 2 24 . 1 . 1 2 2 LYS CA C 13 54.19 0.05 . 1 . . . . . 2 LYS CA . 51591 2 25 . 1 . 1 2 2 LYS CB C 13 32.05 0.05 . 1 . . . . . 2 LYS CB . 51591 2 26 . 1 . 1 2 2 LYS CG C 13 23.80 0.05 . 1 . . . . . 2 LYS CG . 51591 2 27 . 1 . 1 2 2 LYS CD C 13 28.94 0.05 . 1 . . . . . 2 LYS CD . 51591 2 28 . 1 . 1 2 2 LYS CE C 13 41.61 0.05 . 1 . . . . . 2 LYS CE . 51591 2 29 . 1 . 1 3 3 PRO HA H 1 4.13 0.02 . 1 . . . . . 3 PRO HA . 51591 2 30 . 1 . 1 3 3 PRO HB2 H 1 2.03 0.02 . 1 . . . . . 3 PRO HB2 . 51591 2 31 . 1 . 1 3 3 PRO HB3 H 1 1.64 0.02 . 1 . . . . . 3 PRO HB3 . 51591 2 32 . 1 . 1 3 3 PRO HG2 H 1 1.77 0.02 . 1 . . . . . 3 PRO HG2 . 51591 2 33 . 1 . 1 3 3 PRO HG3 H 1 1.74 0.02 . 1 . . . . . 3 PRO HG3 . 51591 2 34 . 1 . 1 3 3 PRO HD2 H 1 3.59 0.02 . 1 . . . . . 3 PRO HD2 . 51591 2 35 . 1 . 1 3 3 PRO HD3 H 1 3.37 0.02 . 1 . . . . . 3 PRO HD3 . 51591 2 36 . 1 . 1 3 3 PRO CA C 13 63.06 0.05 . 1 . . . . . 3 PRO CA . 51591 2 37 . 1 . 1 3 3 PRO CB C 13 31.83 0.05 . 1 . . . . . 3 PRO CB . 51591 2 38 . 1 . 1 3 3 PRO CG C 13 27.20 0.05 . 1 . . . . . 3 PRO CG . 51591 2 39 . 1 . 1 3 3 PRO CD C 13 50.42 0.05 . 1 . . . . . 3 PRO CD . 51591 2 40 . 1 . 1 4 4 GLY H H 1 8.40 0.02 . 1 . . . . . 4 GLY H . 51591 2 41 . 1 . 1 4 4 GLY HA2 H 1 3.69 0.02 . 1 . . . . . 4 GLY HA2 . 51591 2 42 . 1 . 1 4 4 GLY HA3 H 1 3.62 0.02 . 1 . . . . . 4 GLY HA3 . 51591 2 43 . 1 . 1 4 4 GLY CA C 13 44.82 0.05 . 1 . . . . . 4 GLY CA . 51591 2 44 . 1 . 1 4 4 GLY N N 15 109.57 0.05 . 1 . . . . . 4 GLY N . 51591 2 45 . 1 . 1 5 5 ALA H H 1 8.03 0.02 . 1 . . . . . 5 ALA H . 51591 2 46 . 1 . 1 5 5 ALA HA H 1 4.00 0.02 . 1 . . . . . 5 ALA HA . 51591 2 47 . 1 . 1 5 5 ALA HB1 H 1 1.11 0.02 . 1 . . . . . 5 ALA MB . 51591 2 48 . 1 . 1 5 5 ALA HB2 H 1 1.11 0.02 . 1 . . . . . 5 ALA MB . 51591 2 49 . 1 . 1 5 5 ALA HB3 H 1 1.11 0.02 . 1 . . . . . 5 ALA MB . 51591 2 50 . 1 . 1 5 5 ALA CA C 13 52.66 0.05 . 1 . . . . . 5 ALA CA . 51591 2 51 . 1 . 1 5 5 ALA CB C 13 18.96 0.05 . 1 . . . . . 5 ALA CB . 51591 2 52 . 1 . 1 5 5 ALA N N 15 123.82 0.05 . 1 . . . . . 5 ALA N . 51591 2 53 . 1 . 1 6 6 SER H H 1 8.28 0.02 . 1 . . . . . 6 SER H . 51591 2 54 . 1 . 1 6 6 SER HA H 1 4.09 0.02 . 1 . . . . . 6 SER HA . 51591 2 55 . 1 . 1 6 6 SER HB2 H 1 3.75 0.02 . 1 . . . . . 6 SER HB2 . 51591 2 56 . 1 . 1 6 6 SER HB3 H 1 3.64 0.02 . 1 . . . . . 6 SER HB3 . 51591 2 57 . 1 . 1 6 6 SER CA C 13 58.38 0.05 . 1 . . . . . 6 SER CA . 51591 2 58 . 1 . 1 6 6 SER CB C 13 63.26 0.05 . 1 . . . . . 6 SER CB . 51591 2 59 . 1 . 1 6 6 SER N N 15 115.75 0.05 . 1 . . . . . 6 SER N . 51591 2 60 . 1 . 1 7 7 LEU H H 1 8.17 0.02 . 1 . . . . . 7 LEU H . 51591 2 61 . 1 . 1 7 7 LEU HA H 1 3.93 0.02 . 1 . . . . . 7 LEU HA . 51591 2 62 . 1 . 1 7 7 LEU HB2 H 1 1.36 0.02 . 1 . . . . . 7 LEU HB2 . 51591 2 63 . 1 . 1 7 7 LEU HB3 H 1 1.36 0.02 . 1 . . . . . 7 LEU HB3 . 51591 2 64 . 1 . 1 7 7 LEU HG H 1 1.31 0.02 . 1 . . . . . 7 LEU HG . 51591 2 65 . 1 . 1 7 7 LEU HD11 H 1 0.59 0.02 . 1 . . . . . 7 LEU MD1 . 51591 2 66 . 1 . 1 7 7 LEU HD12 H 1 0.59 0.02 . 1 . . . . . 7 LEU MD1 . 51591 2 67 . 1 . 1 7 7 LEU HD13 H 1 0.59 0.02 . 1 . . . . . 7 LEU MD1 . 51591 2 68 . 1 . 1 7 7 LEU HD21 H 1 0.66 0.02 . 1 . . . . . 7 LEU MD2 . 51591 2 69 . 1 . 1 7 7 LEU HD22 H 1 0.66 0.02 . 1 . . . . . 7 LEU MD2 . 51591 2 70 . 1 . 1 7 7 LEU HD23 H 1 0.66 0.02 . 1 . . . . . 7 LEU MD2 . 51591 2 71 . 1 . 1 7 7 LEU CA C 13 56.90 0.05 . 1 . . . . . 7 LEU CA . 51591 2 72 . 1 . 1 7 7 LEU CB C 13 41.25 0.05 . 1 . . . . . 7 LEU CB . 51591 2 73 . 1 . 1 7 7 LEU CG C 13 26.63 0.05 . 1 . . . . . 7 LEU CG . 51591 2 74 . 1 . 1 7 7 LEU CD1 C 13 23.77 0.05 . 1 . . . . . 7 LEU CD1 . 51591 2 75 . 1 . 1 7 7 LEU CD2 C 13 24.04 0.05 . 1 . . . . . 7 LEU CD2 . 51591 2 76 . 1 . 1 7 7 LEU N N 15 124.28 0.05 . 1 . . . . . 7 LEU N . 51591 2 77 . 1 . 1 8 8 ALA H H 1 8.05 0.02 . 1 . . . . . 8 ALA H . 51591 2 78 . 1 . 1 8 8 ALA HA H 1 3.93 0.02 . 1 . . . . . 8 ALA HA . 51591 2 79 . 1 . 1 8 8 ALA HB1 H 1 1.11 0.02 . 1 . . . . . 8 ALA MB . 51591 2 80 . 1 . 1 8 8 ALA HB2 H 1 1.11 0.02 . 1 . . . . . 8 ALA MB . 51591 2 81 . 1 . 1 8 8 ALA HB3 H 1 1.11 0.02 . 1 . . . . . 8 ALA MB . 51591 2 82 . 1 . 1 8 8 ALA CA C 13 54.26 0.05 . 1 . . . . . 8 ALA CA . 51591 2 83 . 1 . 1 8 8 ALA CB C 13 17.86 0.05 . 1 . . . . . 8 ALA CB . 51591 2 84 . 1 . 1 8 8 ALA N N 15 121.68 0.05 . 1 . . . . . 8 ALA N . 51591 2 85 . 1 . 1 9 9 ALA H H 1 7.84 0.02 . 1 . . . . . 9 ALA H . 51591 2 86 . 1 . 1 9 9 ALA HA H 1 3.87 0.02 . 1 . . . . . 9 ALA HA . 51591 2 87 . 1 . 1 9 9 ALA HB1 H 1 1.19 0.02 . 1 . . . . . 9 ALA MB . 51591 2 88 . 1 . 1 9 9 ALA HB2 H 1 1.19 0.02 . 1 . . . . . 9 ALA MB . 51591 2 89 . 1 . 1 9 9 ALA HB3 H 1 1.19 0.02 . 1 . . . . . 9 ALA MB . 51591 2 90 . 1 . 1 9 9 ALA CA C 13 54.24 0.05 . 1 . . . . . 9 ALA CA . 51591 2 91 . 1 . 1 9 9 ALA CB C 13 17.85 0.05 . 1 . . . . . 9 ALA CB . 51591 2 92 . 1 . 1 9 9 ALA N N 15 121.96 0.05 . 1 . . . . . 9 ALA N . 51591 2 93 . 1 . 1 10 10 LEU H H 1 7.83 0.02 . 1 . . . . . 10 LEU H . 51591 2 94 . 1 . 1 10 10 LEU HA H 1 3.93 0.02 . 1 . . . . . 10 LEU HA . 51591 2 95 . 1 . 1 10 10 LEU HB2 H 1 1.48 0.02 . 1 . . . . . 10 LEU HB2 . 51591 2 96 . 1 . 1 10 10 LEU HB3 H 1 1.48 0.02 . 1 . . . . . 10 LEU HB3 . 51591 2 97 . 1 . 1 10 10 LEU HG H 1 1.36 0.02 . 1 . . . . . 10 LEU HG . 51591 2 98 . 1 . 1 10 10 LEU HD11 H 1 0.62 0.02 . 1 . . . . . 10 LEU MD1 . 51591 2 99 . 1 . 1 10 10 LEU HD12 H 1 0.62 0.02 . 1 . . . . . 10 LEU MD1 . 51591 2 100 . 1 . 1 10 10 LEU HD13 H 1 0.62 0.02 . 1 . . . . . 10 LEU MD1 . 51591 2 101 . 1 . 1 10 10 LEU HD21 H 1 0.58 0.02 . 1 . . . . . 10 LEU MD2 . 51591 2 102 . 1 . 1 10 10 LEU HD22 H 1 0.58 0.02 . 1 . . . . . 10 LEU MD2 . 51591 2 103 . 1 . 1 10 10 LEU HD23 H 1 0.58 0.02 . 1 . . . . . 10 LEU MD2 . 51591 2 104 . 1 . 1 10 10 LEU CA C 13 57.28 0.05 . 1 . . . . . 10 LEU CA . 51591 2 105 . 1 . 1 10 10 LEU CB C 13 41.32 0.05 . 1 . . . . . 10 LEU CB . 51591 2 106 . 1 . 1 10 10 LEU CG C 13 26.54 0.05 . 1 . . . . . 10 LEU CG . 51591 2 107 . 1 . 1 10 10 LEU CD1 C 13 23.60 0.05 . 1 . . . . . 10 LEU CD1 . 51591 2 108 . 1 . 1 10 10 LEU CD2 C 13 24.28 0.05 . 1 . . . . . 10 LEU CD2 . 51591 2 109 . 1 . 1 10 10 LEU N N 15 120.94 0.05 . 1 . . . . . 10 LEU N . 51591 2 110 . 1 . 1 11 11 GLN H H 1 8.19 0.02 . 1 . . . . . 11 GLN H . 51591 2 111 . 1 . 1 11 11 GLN HA H 1 3.80 0.02 . 1 . . . . . 11 GLN HA . 51591 2 112 . 1 . 1 11 11 GLN HB2 H 1 1.89 0.02 . 1 . . . . . 11 GLN HB2 . 51591 2 113 . 1 . 1 11 11 GLN HB3 H 1 1.78 0.02 . 1 . . . . . 11 GLN HB3 . 51591 2 114 . 1 . 1 11 11 GLN HG2 H 1 2.25 0.02 . 1 . . . . . 11 GLN HG2 . 51591 2 115 . 1 . 1 11 11 GLN HG3 H 1 2.11 0.02 . 1 . . . . . 11 GLN HG3 . 51591 2 116 . 1 . 1 11 11 GLN HE21 H 1 7.30 0.02 . 1 . . . . . 11 GLN HE21 . 51591 2 117 . 1 . 1 11 11 GLN HE22 H 1 6.61 0.02 . 1 . . . . . 11 GLN HE22 . 51591 2 118 . 1 . 1 11 11 GLN CA C 13 58.18 0.05 . 1 . . . . . 11 GLN CA . 51591 2 119 . 1 . 1 11 11 GLN CB C 13 27.87 0.05 . 1 . . . . . 11 GLN CB . 51591 2 120 . 1 . 1 11 11 GLN CG C 13 33.86 0.05 . 1 . . . . . 11 GLN CG . 51591 2 121 . 1 . 1 11 11 GLN N N 15 119.32 0.05 . 1 . . . . . 11 GLN N . 51591 2 122 . 1 . 1 11 11 GLN NE2 N 15 111.45 0.05 . 1 . . . . . 11 GLN NE2 . 51591 2 123 . 1 . 1 12 12 ALA H H 1 7.82 0.02 . 1 . . . . . 12 ALA H . 51591 2 124 . 1 . 1 12 12 ALA HA H 1 3.89 0.02 . 1 . . . . . 12 ALA HA . 51591 2 125 . 1 . 1 12 12 ALA HB1 H 1 1.18 0.02 . 1 . . . . . 12 ALA MB . 51591 2 126 . 1 . 1 12 12 ALA HB2 H 1 1.18 0.02 . 1 . . . . . 12 ALA MB . 51591 2 127 . 1 . 1 12 12 ALA HB3 H 1 1.18 0.02 . 1 . . . . . 12 ALA MB . 51591 2 128 . 1 . 1 12 12 ALA CA C 13 54.32 0.05 . 1 . . . . . 12 ALA CA . 51591 2 129 . 1 . 1 12 12 ALA CB C 13 17.61 0.05 . 1 . . . . . 12 ALA CB . 51591 2 130 . 1 . 1 12 12 ALA N N 15 122.84 0.05 . 1 . . . . . 12 ALA N . 51591 2 131 . 1 . 1 13 13 LEU H H 1 7.63 0.02 . 1 . . . . . 13 LEU H . 51591 2 132 . 1 . 1 13 13 LEU HA H 1 3.89 0.02 . 1 . . . . . 13 LEU HA . 51591 2 133 . 1 . 1 13 13 LEU HB2 H 1 1.51 0.02 . 1 . . . . . 13 LEU HB2 . 51591 2 134 . 1 . 1 13 13 LEU HB3 H 1 1.39 0.02 . 1 . . . . . 13 LEU HB3 . 51591 2 135 . 1 . 1 13 13 LEU HG H 1 1.37 0.02 . 1 . . . . . 13 LEU HG . 51591 2 136 . 1 . 1 13 13 LEU HD11 H 1 0.65 0.02 . 1 . . . . . 13 LEU MD1 . 51591 2 137 . 1 . 1 13 13 LEU HD12 H 1 0.65 0.02 . 1 . . . . . 13 LEU MD1 . 51591 2 138 . 1 . 1 13 13 LEU HD13 H 1 0.65 0.02 . 1 . . . . . 13 LEU MD1 . 51591 2 139 . 1 . 1 13 13 LEU HD21 H 1 0.60 0.02 . 1 . . . . . 13 LEU MD2 . 51591 2 140 . 1 . 1 13 13 LEU HD22 H 1 0.60 0.02 . 1 . . . . . 13 LEU MD2 . 51591 2 141 . 1 . 1 13 13 LEU HD23 H 1 0.60 0.02 . 1 . . . . . 13 LEU MD2 . 51591 2 142 . 1 . 1 13 13 LEU CA C 13 57.27 0.05 . 1 . . . . . 13 LEU CA . 51591 2 143 . 1 . 1 13 13 LEU CB C 13 41.55 0.05 . 1 . . . . . 13 LEU CB . 51591 2 144 . 1 . 1 13 13 LEU CG C 13 26.60 0.05 . 1 . . . . . 13 LEU CG . 51591 2 145 . 1 . 1 13 13 LEU CD1 C 13 23.97 0.05 . 1 . . . . . 13 LEU CD1 . 51591 2 146 . 1 . 1 13 13 LEU CD2 C 13 24.10 0.05 . 1 . . . . . 13 LEU CD2 . 51591 2 147 . 1 . 1 13 13 LEU N N 15 120.66 0.05 . 1 . . . . . 13 LEU N . 51591 2 148 . 1 . 1 14 14 GLN H H 1 8.01 0.02 . 1 . . . . . 14 GLN H . 51591 2 149 . 1 . 1 14 14 GLN HA H 1 3.80 0.02 . 1 . . . . . 14 GLN HA . 51591 2 150 . 1 . 1 14 14 GLN HB2 H 1 1.87 0.02 . 1 . . . . . 14 GLN HB2 . 51591 2 151 . 1 . 1 14 14 GLN HB3 H 1 1.75 0.02 . 1 . . . . . 14 GLN HB3 . 51591 2 152 . 1 . 1 14 14 GLN HG2 H 1 2.25 0.02 . 1 . . . . . 14 GLN HG2 . 51591 2 153 . 1 . 1 14 14 GLN HG3 H 1 2.10 0.02 . 1 . . . . . 14 GLN HG3 . 51591 2 154 . 1 . 1 14 14 GLN HE21 H 1 7.29 0.02 . 1 . . . . . 14 GLN HE21 . 51591 2 155 . 1 . 1 14 14 GLN HE22 H 1 6.59 0.02 . 1 . . . . . 14 GLN HE22 . 51591 2 156 . 1 . 1 14 14 GLN CA C 13 58.11 0.05 . 1 . . . . . 14 GLN CA . 51591 2 157 . 1 . 1 14 14 GLN CB C 13 27.86 0.05 . 1 . . . . . 14 GLN CB . 51591 2 158 . 1 . 1 14 14 GLN CG C 13 33.75 0.05 . 1 . . . . . 14 GLN CG . 51591 2 159 . 1 . 1 14 14 GLN N N 15 119.13 0.05 . 1 . . . . . 14 GLN N . 51591 2 160 . 1 . 1 14 14 GLN NE2 N 15 111.27 0.05 . 1 . . . . . 14 GLN NE2 . 51591 2 161 . 1 . 1 15 15 ALA H H 1 7.81 0.02 . 1 . . . . . 15 ALA H . 51591 2 162 . 1 . 1 15 15 ALA HA H 1 3.93 0.02 . 1 . . . . . 15 ALA HA . 51591 2 163 . 1 . 1 15 15 ALA HB1 H 1 1.19 0.02 . 1 . . . . . 15 ALA MB . 51591 2 164 . 1 . 1 15 15 ALA HB2 H 1 1.19 0.02 . 1 . . . . . 15 ALA MB . 51591 2 165 . 1 . 1 15 15 ALA HB3 H 1 1.19 0.02 . 1 . . . . . 15 ALA MB . 51591 2 166 . 1 . 1 15 15 ALA CA C 13 54.23 0.05 . 1 . . . . . 15 ALA CA . 51591 2 167 . 1 . 1 15 15 ALA CB C 13 17.69 0.05 . 1 . . . . . 15 ALA CB . 51591 2 168 . 1 . 1 15 15 ALA N N 15 122.49 0.05 . 1 . . . . . 15 ALA N . 51591 2 169 . 1 . 1 16 16 LEU H H 1 7.62 0.02 . 1 . . . . . 16 LEU H . 51591 2 170 . 1 . 1 16 16 LEU HA H 1 3.92 0.02 . 1 . . . . . 16 LEU HA . 51591 2 171 . 1 . 1 16 16 LEU HB2 H 1 1.51 0.02 . 1 . . . . . 16 LEU HB2 . 51591 2 172 . 1 . 1 16 16 LEU HB3 H 1 1.46 0.02 . 1 . . . . . 16 LEU HB3 . 51591 2 173 . 1 . 1 16 16 LEU HG H 1 1.40 0.02 . 1 . . . . . 16 LEU HG . 51591 2 174 . 1 . 1 16 16 LEU HD11 H 1 0.64 0.02 . 1 . . . . . 16 LEU MD1 . 51591 2 175 . 1 . 1 16 16 LEU HD12 H 1 0.64 0.02 . 1 . . . . . 16 LEU MD1 . 51591 2 176 . 1 . 1 16 16 LEU HD13 H 1 0.64 0.02 . 1 . . . . . 16 LEU MD1 . 51591 2 177 . 1 . 1 16 16 LEU HD21 H 1 0.59 0.02 . 1 . . . . . 16 LEU MD2 . 51591 2 178 . 1 . 1 16 16 LEU HD22 H 1 0.59 0.02 . 1 . . . . . 16 LEU MD2 . 51591 2 179 . 1 . 1 16 16 LEU HD23 H 1 0.59 0.02 . 1 . . . . . 16 LEU MD2 . 51591 2 180 . 1 . 1 16 16 LEU CA C 13 57.10 0.05 . 1 . . . . . 16 LEU CA . 51591 2 181 . 1 . 1 16 16 LEU CB C 13 41.70 0.05 . 1 . . . . . 16 LEU CB . 51591 2 182 . 1 . 1 16 16 LEU CG C 13 26.54 0.05 . 1 . . . . . 16 LEU CG . 51591 2 183 . 1 . 1 16 16 LEU CD1 C 13 23.81 0.05 . 1 . . . . . 16 LEU CD1 . 51591 2 184 . 1 . 1 16 16 LEU CD2 C 13 24.35 0.05 . 1 . . . . . 16 LEU CD2 . 51591 2 185 . 1 . 1 16 16 LEU N N 15 120.97 0.05 . 1 . . . . . 16 LEU N . 51591 2 186 . 1 . 1 17 17 GLN H H 1 7.98 0.02 . 1 . . . . . 17 GLN H . 51591 2 187 . 1 . 1 17 17 GLN HA H 1 3.79 0.02 . 1 . . . . . 17 GLN HA . 51591 2 188 . 1 . 1 17 17 GLN HB2 H 1 1.86 0.02 . 1 . . . . . 17 GLN HB2 . 51591 2 189 . 1 . 1 17 17 GLN HB3 H 1 1.78 0.02 . 1 . . . . . 17 GLN HB3 . 51591 2 190 . 1 . 1 17 17 GLN HG2 H 1 2.25 0.02 . 1 . . . . . 17 GLN HG2 . 51591 2 191 . 1 . 1 17 17 GLN HG3 H 1 2.09 0.02 . 1 . . . . . 17 GLN HG3 . 51591 2 192 . 1 . 1 17 17 GLN HE21 H 1 7.91 0.02 . 1 . . . . . 17 GLN HE21 . 51591 2 193 . 1 . 1 17 17 GLN HE22 H 1 6.61 0.02 . 1 . . . . . 17 GLN HE22 . 51591 2 194 . 1 . 1 17 17 GLN CA C 13 57.71 0.05 . 1 . . . . . 17 GLN CA . 51591 2 195 . 1 . 1 17 17 GLN CB C 13 27.99 0.05 . 1 . . . . . 17 GLN CB . 51591 2 196 . 1 . 1 17 17 GLN CG C 13 33.68 0.05 . 1 . . . . . 17 GLN CG . 51591 2 197 . 1 . 1 17 17 GLN N N 15 118.89 0.05 . 1 . . . . . 17 GLN N . 51591 2 198 . 1 . 1 17 17 GLN NE2 N 15 111.40 0.05 . 1 . . . . . 17 GLN NE2 . 51591 2 199 . 1 . 1 18 18 ALA H H 1 7.91 0.02 . 1 . . . . . 18 ALA H . 51591 2 200 . 1 . 1 18 18 ALA HA H 1 3.91 0.02 . 1 . . . . . 18 ALA HA . 51591 2 201 . 1 . 1 18 18 ALA HB1 H 1 1.17 0.02 . 1 . . . . . 18 ALA MB . 51591 2 202 . 1 . 1 18 18 ALA HB2 H 1 1.17 0.02 . 1 . . . . . 18 ALA MB . 51591 2 203 . 1 . 1 18 18 ALA HB3 H 1 1.17 0.02 . 1 . . . . . 18 ALA MB . 51591 2 204 . 1 . 1 18 18 ALA CA C 13 53.87 0.05 . 1 . . . . . 18 ALA CA . 51591 2 205 . 1 . 1 18 18 ALA CB C 13 17.89 0.05 . 1 . . . . . 18 ALA CB . 51591 2 206 . 1 . 1 18 18 ALA N N 15 122.68 0.05 . 1 . . . . . 18 ALA N . 51591 2 207 . 1 . 1 19 19 ALA H H 1 7.68 0.02 . 1 . . . . . 19 ALA H . 51591 2 208 . 1 . 1 19 19 ALA HA H 1 3.92 0.02 . 1 . . . . . 19 ALA HA . 51591 2 209 . 1 . 1 19 19 ALA HB1 H 1 1.19 0.02 . 1 . . . . . 19 ALA MB . 51591 2 210 . 1 . 1 19 19 ALA HB2 H 1 1.19 0.02 . 1 . . . . . 19 ALA MB . 51591 2 211 . 1 . 1 19 19 ALA HB3 H 1 1.19 0.02 . 1 . . . . . 19 ALA MB . 51591 2 212 . 1 . 1 19 19 ALA CA C 13 53.64 0.05 . 1 . . . . . 19 ALA CA . 51591 2 213 . 1 . 1 19 19 ALA CB C 13 18.06 0.05 . 1 . . . . . 19 ALA CB . 51591 2 214 . 1 . 1 19 19 ALA N N 15 121.32 0.05 . 1 . . . . . 19 ALA N . 51591 2 215 . 1 . 1 20 20 GLN H H 1 7.80 0.02 . 1 . . . . . 20 GLN H . 51591 2 216 . 1 . 1 20 20 GLN HA H 1 3.85 0.02 . 1 . . . . . 20 GLN HA . 51591 2 217 . 1 . 1 20 20 GLN HB2 H 1 1.81 0.02 . 1 . . . . . 20 GLN HB2 . 51591 2 218 . 1 . 1 20 20 GLN HB3 H 1 1.81 0.02 . 1 . . . . . 20 GLN HB3 . 51591 2 219 . 1 . 1 20 20 GLN HG2 H 1 2.21 0.02 . 1 . . . . . 20 GLN HG2 . 51591 2 220 . 1 . 1 20 20 GLN HG3 H 1 2.12 0.02 . 1 . . . . . 20 GLN HG3 . 51591 2 221 . 1 . 1 20 20 GLN HE21 H 1 7.70 0.02 . 1 . . . . . 20 GLN HE21 . 51591 2 222 . 1 . 1 20 20 GLN HE22 H 1 6.66 0.02 . 1 . . . . . 20 GLN HE22 . 51591 2 223 . 1 . 1 20 20 GLN CA C 13 56.67 0.05 . 1 . . . . . 20 GLN CA . 51591 2 224 . 1 . 1 20 20 GLN CB C 13 28.49 0.05 . 1 . . . . . 20 GLN CB . 51591 2 225 . 1 . 1 20 20 GLN CG C 13 33.53 0.05 . 1 . . . . . 20 GLN CG . 51591 2 226 . 1 . 1 20 20 GLN N N 15 117.67 0.05 . 1 . . . . . 20 GLN N . 51591 2 227 . 1 . 1 20 20 GLN NE2 N 15 112.10 0.05 . 1 . . . . . 20 GLN NE2 . 51591 2 228 . 1 . 1 21 21 ALA H H 1 7.70 0.02 . 1 . . . . . 21 ALA H . 51591 2 229 . 1 . 1 21 21 ALA HA H 1 3.93 0.02 . 1 . . . . . 21 ALA HA . 51591 2 230 . 1 . 1 21 21 ALA HB1 H 1 1.14 0.02 . 1 . . . . . 21 ALA MB . 51591 2 231 . 1 . 1 21 21 ALA HB2 H 1 1.14 0.02 . 1 . . . . . 21 ALA MB . 51591 2 232 . 1 . 1 21 21 ALA HB3 H 1 1.14 0.02 . 1 . . . . . 21 ALA MB . 51591 2 233 . 1 . 1 21 21 ALA CA C 13 52.84 0.05 . 1 . . . . . 21 ALA CA . 51591 2 234 . 1 . 1 21 21 ALA CB C 13 18.47 0.05 . 1 . . . . . 21 ALA CB . 51591 2 235 . 1 . 1 21 21 ALA N N 15 122.73 0.05 . 1 . . . . . 21 ALA N . 51591 2 236 . 1 . 1 22 22 ALA H H 1 7.59 0.02 . 1 . . . . . 22 ALA H . 51591 2 237 . 1 . 1 22 22 ALA HA H 1 3.94 0.02 . 1 . . . . . 22 ALA HA . 51591 2 238 . 1 . 1 22 22 ALA HB1 H 1 1.11 0.02 . 1 . . . . . 22 ALA MB . 51591 2 239 . 1 . 1 22 22 ALA HB2 H 1 1.11 0.02 . 1 . . . . . 22 ALA MB . 51591 2 240 . 1 . 1 22 22 ALA HB3 H 1 1.11 0.02 . 1 . . . . . 22 ALA MB . 51591 2 241 . 1 . 1 22 22 ALA CA C 13 52.21 0.05 . 1 . . . . . 22 ALA CA . 51591 2 242 . 1 . 1 22 22 ALA CB C 13 18.65 0.05 . 1 . . . . . 22 ALA CB . 51591 2 243 . 1 . 1 22 22 ALA N N 15 121.17 0.05 . 1 . . . . . 22 ALA N . 51591 2 244 . 1 . 1 23 23 LYS H H 1 7.68 0.02 . 1 . . . . . 23 LYS H . 51591 2 245 . 1 . 1 23 23 LYS HA H 1 3.88 0.02 . 1 . . . . . 23 LYS HA . 51591 2 246 . 1 . 1 23 23 LYS HB2 H 1 1.42 0.02 . 1 . . . . . 23 LYS HB2 . 51591 2 247 . 1 . 1 23 23 LYS HB3 H 1 1.42 0.02 . 1 . . . . . 23 LYS HB3 . 51591 2 248 . 1 . 1 23 23 LYS HG2 H 1 1.10 0.02 . 1 . . . . . 23 LYS HG2 . 51591 2 249 . 1 . 1 23 23 LYS HG3 H 1 1.01 0.02 . 1 . . . . . 23 LYS HG3 . 51591 2 250 . 1 . 1 23 23 LYS HD2 H 1 1.33 0.02 . 1 . . . . . 23 LYS HD2 . 51591 2 251 . 1 . 1 23 23 LYS HD3 H 1 1.33 0.02 . 1 . . . . . 23 LYS HD3 . 51591 2 252 . 1 . 1 23 23 LYS HE2 H 1 2.68 0.02 . 1 . . . . . 23 LYS HE2 . 51591 2 253 . 1 . 1 23 23 LYS HE3 H 1 2.68 0.02 . 1 . . . . . 23 LYS HE3 . 51591 2 254 . 1 . 1 23 23 LYS CA C 13 56.05 0.05 . 1 . . . . . 23 LYS CA . 51591 2 255 . 1 . 1 23 23 LYS CB C 13 32.62 0.05 . 1 . . . . . 23 LYS CB . 51591 2 256 . 1 . 1 23 23 LYS CG C 13 24.50 0.05 . 1 . . . . . 23 LYS CG . 51591 2 257 . 1 . 1 23 23 LYS CD C 13 28.78 0.05 . 1 . . . . . 23 LYS CD . 51591 2 258 . 1 . 1 23 23 LYS CE C 13 41.52 0.05 . 1 . . . . . 23 LYS CE . 51591 2 259 . 1 . 1 23 23 LYS N N 15 120.11 0.05 . 1 . . . . . 23 LYS N . 51591 2 260 . 1 . 1 24 24 LYS H H 1 7.98 0.02 . 1 . . . . . 24 LYS H . 51591 2 261 . 1 . 1 24 24 LYS HA H 1 3.98 0.02 . 1 . . . . . 24 LYS HA . 51591 2 262 . 1 . 1 24 24 LYS HB2 H 1 1.48 0.02 . 1 . . . . . 24 LYS HB2 . 51591 2 263 . 1 . 1 24 24 LYS HB3 H 1 1.35 0.02 . 1 . . . . . 24 LYS HB3 . 51591 2 264 . 1 . 1 24 24 LYS HG2 H 1 1.10 0.02 . 1 . . . . . 24 LYS HG2 . 51591 2 265 . 1 . 1 24 24 LYS HG3 H 1 1.03 0.02 . 1 . . . . . 24 LYS HG3 . 51591 2 266 . 1 . 1 24 24 LYS HD2 H 1 1.33 0.02 . 1 . . . . . 24 LYS HD2 . 51591 2 267 . 1 . 1 24 24 LYS HD3 H 1 1.33 0.02 . 1 . . . . . 24 LYS HD3 . 51591 2 268 . 1 . 1 24 24 LYS HE2 H 1 2.67 0.02 . 1 . . . . . 24 LYS HE2 . 51591 2 269 . 1 . 1 24 24 LYS HE3 H 1 2.62 0.02 . 1 . . . . . 24 LYS HE3 . 51591 2 270 . 1 . 1 24 24 LYS CA C 13 55.71 0.05 . 1 . . . . . 24 LYS CA . 51591 2 271 . 1 . 1 24 24 LYS CB C 13 32.88 0.05 . 1 . . . . . 24 LYS CB . 51591 2 272 . 1 . 1 24 24 LYS CG C 13 24.35 0.05 . 1 . . . . . 24 LYS CG . 51591 2 273 . 1 . 1 24 24 LYS CD C 13 28.50 0.05 . 1 . . . . . 24 LYS CD . 51591 2 274 . 1 . 1 24 24 LYS CE C 13 41.80 0.05 . 1 . . . . . 24 LYS CE . 51591 2 275 . 1 . 1 24 24 LYS N N 15 122.99 0.05 . 1 . . . . . 24 LYS N . 51591 2 276 . 1 . 1 25 25 TYR H H 1 7.53 0.02 . 1 . . . . . 25 TYR H . 51591 2 277 . 1 . 1 25 25 TYR HA H 1 4.06 0.02 . 1 . . . . . 25 TYR HA . 51591 2 278 . 1 . 1 25 25 TYR HB2 H 1 2.78 0.02 . 1 . . . . . 25 TYR HB2 . 51591 2 279 . 1 . 1 25 25 TYR HB3 H 1 2.54 0.02 . 1 . . . . . 25 TYR HB3 . 51591 2 280 . 1 . 1 25 25 TYR HD1 H 1 6.80 0.02 . 1 . . . . . 25 TYR HD1 . 51591 2 281 . 1 . 1 25 25 TYR HD2 H 1 6.80 0.02 . 1 . . . . . 25 TYR HD2 . 51591 2 282 . 1 . 1 25 25 TYR CA C 13 58.81 0.05 . 1 . . . . . 25 TYR CA . 51591 2 283 . 1 . 1 25 25 TYR CB C 13 39.20 0.05 . 1 . . . . . 25 TYR CB . 51591 2 284 . 1 . 1 25 25 TYR CD1 C 13 129.52 0.05 . 1 . . . . . 25 TYR CD1 . 51591 2 285 . 1 . 1 25 25 TYR CD2 C 13 129.52 0.05 . 1 . . . . . 25 TYR CD2 . 51591 2 286 . 1 . 1 25 25 TYR CE1 C 13 114.68 0.05 . 1 . . . . . 25 TYR CE1 . 51591 2 287 . 1 . 1 25 25 TYR CE2 C 13 114.68 0.05 . 1 . . . . . 25 TYR CE2 . 51591 2 288 . 1 . 1 25 25 TYR N N 15 125.91 0.05 . 1 . . . . . 25 TYR N . 51591 2 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDCs_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_1 _RDC_list.Entry_ID 51591 _RDC_list.ID 1 _RDC_list.Name '(P3-7)2 N-H RDCs' _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 17 '2D 1H-15N BEST-TROSY' . . . 51591 1 19 '2D 1H-15N BEST-TROSY' . . . 51591 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 1 $software_1 . . 51591 1 2 $software_2 . . 51591 1 3 $software_3 . . 51591 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 4 4 GLY N N 15 . . 1 1 4 4 GLY H H 1 . 2.463 . . . . . . 1 4 GLY N 1 4 GLY H 51591 1 2 DNH . 1 1 5 5 ALA N N 15 . . 1 1 5 5 ALA H H 1 . -2.287 . . . . . . 1 5 ALA N 1 5 ALA H 51591 1 3 DNH . 1 1 7 7 LEU N N 15 . . 1 1 7 7 LEU H H 1 . -11.448 . . . . . . 1 7 LEU N 1 7 LEU H 51591 1 4 DNH . 1 1 8 8 ALA N N 15 . . 1 1 8 8 ALA H H 1 . -17.047 . . . . . . 1 8 ALA N 1 8 ALA H 51591 1 5 DNH . 1 1 9 9 ALA N N 15 . . 1 1 9 9 ALA H H 1 . -18.799 . . . . . . 1 9 ALA N 1 9 ALA H 51591 1 6 DNH . 1 1 10 10 LEU N N 15 . . 1 1 10 10 LEU H H 1 . -15.85 . . . . . . 1 10 LEU N 1 10 LEU H 51591 1 7 DNH . 1 1 11 11 GLN N N 15 . . 1 1 11 11 GLN H H 1 . -17.068 . . . . . . 1 11 GLN N 1 11 GLN H 51591 1 8 DNH . 1 1 12 12 ALA N N 15 . . 1 1 12 12 ALA H H 1 . -20.043 . . . . . . 1 12 ALA N 1 12 ALA H 51591 1 9 DNH . 1 1 13 13 LEU N N 15 . . 1 1 13 13 LEU H H 1 . -18.776 . . . . . . 1 13 LEU N 1 13 LEU H 51591 1 10 DNH . 1 1 14 14 GLN N N 15 . . 1 1 14 14 GLN H H 1 . -16.706 . . . . . . 1 14 GLN N 1 14 GLN H 51591 1 11 DNH . 1 1 15 15 ALA N N 15 . . 1 1 15 15 ALA H H 1 . -18.258 . . . . . . 1 15 ALA N 1 15 ALA H 51591 1 12 DNH . 1 1 16 16 LEU N N 15 . . 1 1 16 16 LEU H H 1 . -19.302 . . . . . . 1 16 LEU N 1 16 LEU H 51591 1 13 DNH . 1 1 17 17 GLN N N 15 . . 1 1 17 17 GLN H H 1 . -16.437 . . . . . . 1 17 GLN N 1 17 GLN H 51591 1 14 DNH . 1 1 18 18 ALA N N 15 . . 1 1 18 18 ALA H H 1 . -14.323 . . . . . . 1 18 ALA N 1 18 ALA H 51591 1 15 DNH . 1 1 19 19 ALA N N 15 . . 1 1 19 19 ALA H H 1 . -15.52 . . . . . . 1 19 ALA N 1 19 ALA H 51591 1 16 DNH . 1 1 20 20 GLN N N 15 . . 1 1 20 20 GLN H H 1 . -12.66 . . . . . . 1 20 GLN N 1 20 GLN H 51591 1 17 DNH . 1 1 21 21 ALA N N 15 . . 1 1 21 21 ALA H H 1 . -7.799 . . . . . . 1 21 ALA N 1 21 ALA H 51591 1 18 DNH . 1 1 22 22 ALA N N 15 . . 1 1 22 22 ALA H H 1 . -6.211 . . . . . . 1 22 ALA N 1 22 ALA H 51591 1 19 DNH . 1 1 23 23 LYS N N 15 . . 1 1 23 23 LYS H H 1 . -0.653 . . . . . . 1 23 LYS N 1 23 LYS H 51591 1 20 DNH . 1 1 24 24 LYS N N 15 . . 1 1 24 24 LYS H H 1 . 6.471 . . . . . . 1 24 LYS N 1 24 LYS H 51591 1 stop_ save_ save_RDCs_2 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_2 _RDC_list.Entry_ID 51591 _RDC_list.ID 2 _RDC_list.Name '(P3-7)2 N-C RDCs' _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 18 '2D 1H-15N HSQC no 13C decoupling' . . . 51591 2 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 1 $software_1 . . 51591 2 2 $software_2 . . 51591 2 3 $software_3 . . 51591 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNC . 1 1 5 5 ALA N N 15 . . 1 1 5 5 ALA C C 13 . 0.905 . . . . . . 1 5 ALA N 1 5 ALA C 51591 2 2 DNC . 1 1 7 7 LEU N N 15 . . 1 1 7 7 LEU C C 13 . 0.68 . . . . . . 1 7 LEU N 1 7 LEU C 51591 2 3 DNC . 1 1 8 8 ALA N N 15 . . 1 1 8 8 ALA C C 13 . 0.71 . . . . . . 1 8 ALA N 1 8 ALA C 51591 2 4 DNC . 1 1 9 9 ALA N N 15 . . 1 1 9 9 ALA C C 13 . -0.456 . . . . . . 1 9 ALA N 1 9 ALA C 51591 2 5 DNC . 1 1 10 10 LEU N N 15 . . 1 1 10 10 LEU C C 13 . 0.45 . . . . . . 1 10 LEU N 1 10 LEU C 51591 2 6 DNC . 1 1 11 11 GLN N N 15 . . 1 1 11 11 GLN C C 13 . 1.262 . . . . . . 1 11 GLN N 1 11 GLN C 51591 2 7 DNC . 1 1 12 12 ALA N N 15 . . 1 1 12 12 ALA C C 13 . 1.731 . . . . . . 1 12 ALA N 1 12 ALA C 51591 2 8 DNC . 1 1 13 13 LEU N N 15 . . 1 1 13 13 LEU C C 13 . 0.61 . . . . . . 1 13 LEU N 1 13 LEU C 51591 2 9 DNC . 1 1 14 14 GLN N N 15 . . 1 1 14 14 GLN C C 13 . 0.754 . . . . . . 1 14 GLN N 1 14 GLN C 51591 2 10 DNC . 1 1 15 15 ALA N N 15 . . 1 1 15 15 ALA C C 13 . 1.563 . . . . . . 1 15 ALA N 1 15 ALA C 51591 2 11 DNC . 1 1 16 16 LEU N N 15 . . 1 1 16 16 LEU C C 13 . 2.178 . . . . . . 1 16 LEU N 1 16 LEU C 51591 2 12 DNC . 1 1 17 17 GLN N N 15 . . 1 1 17 17 GLN C C 13 . 1.234 . . . . . . 1 17 GLN N 1 17 GLN C 51591 2 13 DNC . 1 1 18 18 ALA N N 15 . . 1 1 18 18 ALA C C 13 . 1.421 . . . . . . 1 18 ALA N 1 18 ALA C 51591 2 14 DNC . 1 1 19 19 ALA N N 15 . . 1 1 19 19 ALA C C 13 . 0.281 . . . . . . 1 19 ALA N 1 19 ALA C 51591 2 15 DNC . 1 1 20 20 GLN N N 15 . . 1 1 20 20 GLN C C 13 . -0.584 . . . . . . 1 20 GLN N 1 20 GLN C 51591 2 16 DNC . 1 1 21 21 ALA N N 15 . . 1 1 21 21 ALA C C 13 . 1.3 . . . . . . 1 21 ALA N 1 21 ALA C 51591 2 17 DNC . 1 1 22 22 ALA N N 15 . . 1 1 22 22 ALA C C 13 . 0.672 . . . . . . 1 22 ALA N 1 22 ALA C 51591 2 18 DNC . 1 1 23 23 LYS N N 15 . . 1 1 23 23 LYS C C 13 . 0.987 . . . . . . 1 23 LYS N 1 23 LYS C 51591 2 19 DNC . 1 1 24 24 LYS N N 15 . . 1 1 24 24 LYS C C 13 . 0.328 . . . . . . 1 24 LYS N 1 24 LYS C 51591 2 stop_ save_ save_RDCs_3 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_3 _RDC_list.Entry_ID 51591 _RDC_list.ID 3 _RDC_list.Name '(P3-7)2 C-H RDCs' _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 18 '2D 1H-15N HSQC no 13C decoupling' . . . 51591 3 20 '2D 1H-15N HSQC no 13C decoupling' . . . 51591 3 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 1 $software_1 . . 51591 3 2 $software_2 . . 51591 3 3 $software_3 . . 51591 3 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DCH . 1 1 5 5 ALA C C 13 . . 1 1 5 5 ALA H H 1 . -0.54 . . . . . . 1 5 ALA C 1 5 ALA H 51591 3 2 DCH . 1 1 7 7 LEU C C 13 . . 1 1 7 7 LEU H H 1 . -0.39 . . . . . . 1 7 LEU C 1 7 LEU H 51591 3 3 DCH . 1 1 8 8 ALA C C 13 . . 1 1 8 8 ALA H H 1 . 0.42 . . . . . . 1 8 ALA C 1 8 ALA H 51591 3 4 DCH . 1 1 9 9 ALA C C 13 . . 1 1 9 9 ALA H H 1 . 0.33 . . . . . . 1 9 ALA C 1 9 ALA H 51591 3 5 DCH . 1 1 10 10 LEU C C 13 . . 1 1 10 10 LEU H H 1 . -1.302 . . . . . . 1 10 LEU C 1 10 LEU H 51591 3 6 DCH . 1 1 11 11 GLN C C 13 . . 1 1 11 11 GLN H H 1 . -0.288 . . . . . . 1 11 GLN C 1 11 GLN H 51591 3 7 DCH . 1 1 12 12 ALA C C 13 . . 1 1 12 12 ALA H H 1 . 0.006 . . . . . . 1 12 ALA C 1 12 ALA H 51591 3 8 DCH . 1 1 13 13 LEU C C 13 . . 1 1 13 13 LEU H H 1 . -0.444 . . . . . . 1 13 LEU C 1 13 LEU H 51591 3 9 DCH . 1 1 14 14 GLN C C 13 . . 1 1 14 14 GLN H H 1 . 1.47 . . . . . . 1 14 GLN C 1 14 GLN H 51591 3 10 DCH . 1 1 15 15 ALA C C 13 . . 1 1 15 15 ALA H H 1 . -0.36 . . . . . . 1 15 ALA C 1 15 ALA H 51591 3 11 DCH . 1 1 16 16 LEU C C 13 . . 1 1 16 16 LEU H H 1 . 3.12 . . . . . . 1 16 LEU C 1 16 LEU H 51591 3 12 DCH . 1 1 17 17 GLN C C 13 . . 1 1 17 17 GLN H H 1 . -0.372 . . . . . . 1 17 GLN C 1 17 GLN H 51591 3 13 DCH . 1 1 18 18 ALA C C 13 . . 1 1 18 18 ALA H H 1 . -0.294 . . . . . . 1 18 ALA C 1 18 ALA H 51591 3 14 DCH . 1 1 19 19 ALA C C 13 . . 1 1 19 19 ALA H H 1 . -0.174 . . . . . . 1 19 ALA C 1 19 ALA H 51591 3 15 DCH . 1 1 20 20 GLN C C 13 . . 1 1 20 20 GLN H H 1 . -0.258 . . . . . . 1 20 GLN C 1 20 GLN H 51591 3 16 DCH . 1 1 21 21 ALA C C 13 . . 1 1 21 21 ALA H H 1 . -0.546 . . . . . . 1 21 ALA C 1 21 ALA H 51591 3 17 DCH . 1 1 22 22 ALA C C 13 . . 1 1 22 22 ALA H H 1 . -1.116 . . . . . . 1 22 ALA C 1 22 ALA H 51591 3 18 DCH . 1 1 23 23 LYS C C 13 . . 1 1 23 23 LYS H H 1 . -1.116 . . . . . . 1 23 LYS C 1 23 LYS H 51591 3 19 DCH . 1 1 24 24 LYS C C 13 . . 1 1 24 24 LYS H H 1 . -0.918 . . . . . . 1 24 LYS C 1 24 LYS H 51591 3 stop_ save_ ############################# # Spectral density values # ############################# save_spectral_density_values_1 _Spectral_density_list.Sf_category spectral_density_values _Spectral_density_list.Sf_framecode spectral_density_values_1 _Spectral_density_list.Entry_ID 51591 _Spectral_density_list.ID 1 _Spectral_density_list.Name '(P3-7)2 15N Spectral Densities' _Spectral_density_list.Sample_condition_list_ID 1 _Spectral_density_list.Sample_condition_list_label $sample_conditions_1 _Spectral_density_list.Details . _Spectral_density_list.Text_data_format . _Spectral_density_list.Text_data . loop_ _Spectral_density_experiment.Experiment_ID _Spectral_density_experiment.Experiment_name _Spectral_density_experiment.Sample_ID _Spectral_density_experiment.Sample_label _Spectral_density_experiment.Sample_state _Spectral_density_experiment.Entry_ID _Spectral_density_experiment.Spectral_density_list_ID 11 'T1/R1 relaxation' . . . 51591 1 12 'T1/R1 relaxation' . . . 51591 1 13 'T2/R2 relaxation' . . . 51591 1 14 'T2/R2 relaxation' . . . 51591 1 15 '1H-15N heteronoe' . . . 51591 1 16 '1H-15N heteronoe' . . . 51591 1 stop_ loop_ _Spectral_density_software.Software_ID _Spectral_density_software.Software_label _Spectral_density_software.Method_ID _Spectral_density_software.Method_label _Spectral_density_software.Entry_ID _Spectral_density_software.Spectral_density_list_ID 1 $software_1 . . 51591 1 2 $software_2 . . 51591 1 3 $software_3 . . 51591 1 5 $software_5 . . 51591 1 stop_ loop_ _Spectral_density.ID _Spectral_density.Assembly_atom_ID _Spectral_density.Entity_assembly_ID _Spectral_density.Entity_ID _Spectral_density.Comp_index_ID _Spectral_density.Seq_ID _Spectral_density.Comp_ID _Spectral_density.Atom_ID _Spectral_density.Atom_type _Spectral_density.Atom_isotope_number _Spectral_density.W_zero_val _Spectral_density.W_zero_val_err _Spectral_density.W_1H_val _Spectral_density.W_1H_val_err _Spectral_density.W_13C_val _Spectral_density.W_13C_val_err _Spectral_density.W_15N_val _Spectral_density.W_15N_val_err _Spectral_density.Resonance_ID _Spectral_density.Auth_entity_assembly_ID _Spectral_density.Auth_seq_ID _Spectral_density.Auth_comp_ID _Spectral_density.Auth_atom_ID _Spectral_density.Entry_ID _Spectral_density.Spectral_density_list_ID 1 . 1 1 5 5 ALA N N 15 2.9542e-10 . . . . . 8.9608e-11 . . 1 5 A N 51591 1 2 . 1 1 6 6 SER N N 15 2.9679e-10 . . . . . 5.4811e-11 . . 1 6 S N 51591 1 3 . 1 1 7 7 LEU N N 15 4.352e-10 . . . . . 9.8847e-11 . . 1 7 L N 51591 1 4 . 1 1 8 8 ALA N N 15 5.0018e-10 . . . . . 8.8935e-11 . . 1 8 A N 51591 1 5 . 1 1 9 9 ALA N N 15 4.8733e-10 . . . . . 9.0508e-11 . . 1 9 A N 51591 1 6 . 1 1 10 10 LEU N N 15 4.6613e-10 . . . . . 6.9925e-11 . . 1 10 L N 51591 1 7 . 1 1 11 11 GLN N N 15 4.9591e-10 . . . . . 7.3769e-11 . . 1 11 Q N 51591 1 8 . 1 1 11 11 GLN NE N 15 1.0659e-10 . . . . . 4.7265e-11 . . 1 11 Q NE 51591 1 9 . 1 1 12 12 ALA N N 15 5.2041e-10 . . . . . 7.7015e-11 . . 1 12 A N 51591 1 10 . 1 1 13 13 LEU N N 15 4.902e-10 . . . . . 6.6692e-11 . . 1 13 L N 51591 1 11 . 1 1 14 14 GLN N N 15 4.9748e-10 . . . . . 7.0922e-11 . . 1 14 Q N 51591 1 12 . 1 1 14 14 GLN NE N 15 1.0925e-10 . . . . . 5.2195e-11 . . 1 14 Q NE 51591 1 13 . 1 1 15 15 ALA N N 15 5.1041e-10 . . . . . 7.4957e-11 . . 1 15 A N 51591 1 14 . 1 1 16 16 LEU N N 15 4.9779e-10 . . . . . 6.6802e-11 . . 1 16 L N 51591 1 15 . 1 1 17 17 GLN N N 15 4.8356e-10 . . . . . 7.1082e-11 . . 1 17 Q N 51591 1 16 . 1 1 17 17 GLN NE N 15 1.1789e-10 . . . . . 5.1723e-11 . . 1 17 Q NE 51591 1 17 . 1 1 18 18 ALA N N 15 4.6387e-10 . . . . . 7.8827e-11 . . 1 18 A N 51591 1 18 . 1 1 19 19 ALA N N 15 4.4097e-10 . . . . . 7.4811e-11 . . 1 19 A N 51591 1 19 . 1 1 20 20 GLN N N 15 4.1467e-10 . . . . . 7.9281e-11 . . 1 20 Q N 51591 1 20 . 1 1 20 20 GLN NE N 15 7.9361e-11 . . . . . 4.6656e-11 . . 1 20 Q NE 51591 1 21 . 1 1 21 21 ALA N N 15 3.5328e-10 . . . . . 8.7885e-11 . . 1 21 A N 51591 1 22 . 1 1 22 22 ALA N N 15 2.9399e-10 . . . . . 8.3749e-11 . . 1 22 A N 51591 1 23 . 1 1 23 23 LYS N N 15 2.3483e-10 . . . . . 8.2194e-11 . . 1 23 K N 51591 1 24 . 1 1 24 24 LYS N N 15 1.707e-10 . . . . . 9.5128e-11 . . 1 24 K N 51591 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51591 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name '(P3-7)2 HetNOE 600' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0 _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 16 '1H-15N heteronoe' . . . 51591 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 51591 1 2 $software_2 . . 51591 1 3 $software_3 . . 51591 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 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 0.32854 0.01496 . . . . . . . . . . 51591 1 2 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.53207 0.01009 . . . . . . . . . . 51591 1 3 . 1 1 6 6 SER N N 15 . 1 1 6 6 SER H H 1 0.62447 0.02821 . . . . . . . . . . 51591 1 4 . 1 1 7 7 LEU N N 15 . 1 1 7 7 LEU H H 1 0.74771 0.01121 . . . . . . . . . . 51591 1 5 . 1 1 8 8 ALA N N 15 . 1 1 8 8 ALA H H 1 0.73958 0.00612 . . . . . . . . . . 51591 1 6 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 0.7517 0.00644 . . . . . . . . . . 51591 1 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.66444 0.0054 . . . . . . . . . . 51591 1 8 . 1 1 11 11 GLN N N 15 . 1 1 11 11 GLN H H 1 0.70184 0.00553 . . . . . . . . . . 51591 1 9 . 1 1 11 11 GLN NE2 N 15 . 1 1 11 11 GLN HE21 H 1 -0.24919 0.00367 . . . . . . . . . . 51591 1 10 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 0.72253 0.00552 . . . . . . . . . . 51591 1 11 . 1 1 13 13 LEU N N 15 . 1 1 13 13 LEU H H 1 0.70808 0.00546 . . . . . . . . . . 51591 1 12 . 1 1 14 14 GLN N N 15 . 1 1 14 14 GLN H H 1 0.75179 0.00561 . . . . . . . . . . 51591 1 13 . 1 1 14 14 GLN NE2 N 15 . 1 1 14 14 GLN HE21 H 1 -0.18456 0.00373 . . . . . . . . . . 51591 1 14 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 0.77327 0.00588 . . . . . . . . . . 51591 1 15 . 1 1 16 16 LEU N N 15 . 1 1 16 16 LEU H H 1 0.69172 0.00541 . . . . . . . . . . 51591 1 16 . 1 1 17 17 GLN N N 15 . 1 1 17 17 GLN H H 1 0.70428 0.0054 . . . . . . . . . . 51591 1 17 . 1 1 17 17 GLN NE2 N 15 . 1 1 17 17 GLN HE21 H 1 -0.09422 0.00356 . . . . . . . . . . 51591 1 18 . 1 1 18 18 ALA N N 15 . 1 1 18 18 ALA H H 1 0.6826 0.00532 . . . . . . . . . . 51591 1 19 . 1 1 19 19 ALA N N 15 . 1 1 19 19 ALA H H 1 0.70235 0.00517 . . . . . . . . . . 51591 1 20 . 1 1 20 20 GLN N N 15 . 1 1 20 20 GLN H H 1 0.64639 0.00472 . . . . . . . . . . 51591 1 21 . 1 1 20 20 GLN NE2 N 15 . 1 1 20 20 GLN HE21 H 1 -0.54082 0.00415 . . . . . . . . . . 51591 1 22 . 1 1 21 21 ALA N N 15 . 1 1 21 21 ALA H H 1 0.64582 0.00531 . . . . . . . . . . 51591 1 23 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 0.47546 0.00481 . . . . . . . . . . 51591 1 24 . 1 1 23 23 LYS N N 15 . 1 1 23 23 LYS H H 1 0.40751 0.00425 . . . . . . . . . . 51591 1 25 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 0.20219 0.00468 . . . . . . . . . . 51591 1 stop_ save_ save_heteronucl_NOEs_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_2 _Heteronucl_NOE_list.Entry_ID 51591 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Name '(P3-7)2 HetNOE 800' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0 _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 15 '1H-15N heteronoe' . . . 51591 2 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $software_1 . . 51591 2 2 $software_2 . . 51591 2 3 $software_3 . . 51591 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 4 4 GLY N N 15 . 1 1 4 4 GLY H H 1 0.61486 0.03837 . . . . . . . . . . 51591 2 2 . 1 1 5 5 ALA N N 15 . 1 1 5 5 ALA H H 1 0.68297 0.01636 . . . . . . . . . . 51591 2 3 . 1 1 6 6 SER N N 15 . 1 1 6 6 SER H H 1 0.58009 0.05449 . . . . . . . . . . 51591 2 4 . 1 1 7 7 LEU N N 15 . 1 1 7 7 LEU H H 1 0.71776 0.01435 . . . . . . . . . . 51591 2 5 . 1 1 8 8 ALA N N 15 . 1 1 8 8 ALA H H 1 0.71868 0.01094 . . . . . . . . . . 51591 2 6 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 0.76961 0.01313 . . . . . . . . . . 51591 2 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.73346 0.01108 . . . . . . . . . . 51591 2 8 . 1 1 11 11 GLN N N 15 . 1 1 11 11 GLN H H 1 0.78285 0.01198 . . . . . . . . . . 51591 2 9 . 1 1 11 11 GLN NE2 N 15 . 1 1 11 11 GLN HE21 H 1 0.04469 0.00379 . . . . . . . . . . 51591 2 10 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 0.83285 0.01167 . . . . . . . . . . 51591 2 11 . 1 1 13 13 LEU N N 15 . 1 1 13 13 LEU H H 1 0.69266 0.01062 . . . . . . . . . . 51591 2 12 . 1 1 14 14 GLN N N 15 . 1 1 14 14 GLN H H 1 0.75376 0.01082 . . . . . . . . . . 51591 2 13 . 1 1 14 14 GLN NE2 N 15 . 1 1 14 14 GLN HE21 H 1 0.10391 0.00388 . . . . . . . . . . 51591 2 14 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 0.8063 0.0104 . . . . . . . . . . 51591 2 15 . 1 1 16 16 LEU N N 15 . 1 1 16 16 LEU H H 1 0.75816 0.01174 . . . . . . . . . . 51591 2 16 . 1 1 17 17 GLN N N 15 . 1 1 17 17 GLN H H 1 0.68492 0.00928 . . . . . . . . . . 51591 2 17 . 1 1 17 17 GLN NE2 N 15 . 1 1 17 17 GLN HE21 H 1 0.15112 0.00365 . . . . . . . . . . 51591 2 18 . 1 1 18 18 ALA N N 15 . 1 1 18 18 ALA H H 1 0.70469 0.00923 . . . . . . . . . . 51591 2 19 . 1 1 19 19 ALA N N 15 . 1 1 19 19 ALA H H 1 0.65093 0.00864 . . . . . . . . . . 51591 2 20 . 1 1 20 20 GLN N N 15 . 1 1 20 20 GLN H H 1 0.68582 0.00925 . . . . . . . . . . 51591 2 21 . 1 1 20 20 GLN NE2 N 15 . 1 1 20 20 GLN HE21 H 1 -0.13381 0.00313 . . . . . . . . . . 51591 2 22 . 1 1 21 21 ALA N N 15 . 1 1 21 21 ALA H H 1 0.61918 0.00853 . . . . . . . . . . 51591 2 23 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 0.54029 0.00872 . . . . . . . . . . 51591 2 24 . 1 1 23 23 LYS N N 15 . 1 1 23 23 LYS H H 1 0.45349 0.00734 . . . . . . . . . . 51591 2 25 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 0.39726 0.00784 . . . . . . . . . . 51591 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 51591 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name '(P3-7)2 T1 600' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units 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 12 'T1/R1 relaxation' . . . 51591 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 51591 1 2 $software_2 . . 51591 1 3 $software_3 . . 51591 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 4 4 GLY N N 15 0.4742535 0.11940263 . . . . . 51591 1 2 . 1 1 5 5 ALA N N 15 0.5445441200000001 0.08073749 . . . . . 51591 1 3 . 1 1 6 6 SER N N 15 0.51517054 0.14373537 . . . . . 51591 1 4 . 1 1 7 7 LEU N N 15 0.33306166000000004 0.05361857 . . . . . 51591 1 5 . 1 1 8 8 ALA N N 15 0.40977457 0.02343021 . . . . . 51591 1 6 . 1 1 9 9 ALA N N 15 0.38080576 0.032556339999999996 . . . . . 51591 1 7 . 1 1 10 10 LEU N N 15 0.49245752 0.027457350000000002 . . . . . 51591 1 8 . 1 1 11 11 GLN N N 15 0.48604995 0.014700340000000001 . . . . . 51591 1 9 . 1 1 11 11 GLN NE2 N 15 0.71339082 0.03328452 . . . . . 51591 1 10 . 1 1 12 12 ALA N N 15 0.44656113 0.03072425 . . . . . 51591 1 11 . 1 1 13 13 LEU N N 15 0.51687729 0.01831307 . . . . . 51591 1 12 . 1 1 14 14 GLN N N 15 0.50151229 0.025629100000000002 . . . . . 51591 1 13 . 1 1 14 14 GLN NE2 N 15 0.62719691 0.03062719 . . . . . 51591 1 14 . 1 1 15 15 ALA N N 15 0.46526984 0.032198189999999995 . . . . . 51591 1 15 . 1 1 16 16 LEU N N 15 0.53530004 0.01448725 . . . . . 51591 1 16 . 1 1 17 17 GLN N N 15 0.50287876 0.02611238 . . . . . 51591 1 17 . 1 1 17 17 GLN NE2 N 15 0.68882259 0.03576046 . . . . . 51591 1 18 . 1 1 18 18 ALA N N 15 0.45275102 0.03145698 . . . . . 51591 1 19 . 1 1 19 19 ALA N N 15 0.46602275 0.02309853 . . . . . 51591 1 20 . 1 1 20 20 GLN N N 15 0.44583711 0.024370640000000002 . . . . . 51591 1 21 . 1 1 20 20 GLN NE2 N 15 0.72782899 0.04252677 . . . . . 51591 1 22 . 1 1 21 21 ALA N N 15 0.40579501 0.034033900000000006 . . . . . 51591 1 23 . 1 1 22 22 ALA N N 15 0.44282816 0.01829243 . . . . . 51591 1 24 . 1 1 23 23 LYS N N 15 0.43783936 0.025919360000000002 . . . . . 51591 1 25 . 1 1 24 24 LYS N N 15 0.38369529 0.04242339 . . . . . 51591 1 stop_ save_ save_heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Entry_ID 51591 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name '(P3-7)2 T1 800' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s _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 11 'T1/R1 relaxation' . . . 51591 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 51591 2 2 $software_2 . . 51591 2 3 $software_3 . . 51591 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 4 4 GLY N N 15 0.57972232 0.061556719999999995 . . . . . 51591 2 2 . 1 1 5 5 ALA N N 15 0.50588614 0.057923470000000005 . . . . . 51591 2 3 . 1 1 6 6 SER N N 15 0.8144035599999999 0.10903309 . . . . . 51591 2 4 . 1 1 7 7 LEU N N 15 0.4609753 0.036869439999999996 . . . . . 51591 2 5 . 1 1 8 8 ALA N N 15 0.5124253999999999 0.02044303 . . . . . 51591 2 6 . 1 1 9 9 ALA N N 15 0.50731122 0.01923429 . . . . . 51591 2 7 . 1 1 10 10 LEU N N 15 0.65315316 0.02078486 . . . . . 51591 2 8 . 1 1 11 11 GLN N N 15 0.62362915 0.02195512 . . . . . 51591 2 9 . 1 1 11 11 GLN NE2 N 15 0.86809658 0.022579630000000003 . . . . . 51591 2 10 . 1 1 12 12 ALA N N 15 0.60172178 0.01719904 . . . . . 51591 2 11 . 1 1 13 13 LEU N N 15 0.6806917600000001 0.02318578 . . . . . 51591 2 12 . 1 1 14 14 GLN N N 15 0.64590093 0.02438361 . . . . . 51591 2 13 . 1 1 14 14 GLN NE2 N 15 0.79375417 0.023669060000000002 . . . . . 51591 2 14 . 1 1 15 15 ALA N N 15 0.61585678 0.020630859999999997 . . . . . 51591 2 15 . 1 1 16 16 LEU N N 15 0.6861847 0.02545892 . . . . . 51591 2 16 . 1 1 17 17 GLN N N 15 0.63792354 0.022798020000000002 . . . . . 51591 2 17 . 1 1 17 17 GLN NE2 N 15 0.80714876 0.02202906 . . . . . 51591 2 18 . 1 1 18 18 ALA N N 15 0.57693706 0.018266829999999998 . . . . . 51591 2 19 . 1 1 19 19 ALA N N 15 0.6030640100000001 0.01794736 . . . . . 51591 2 20 . 1 1 20 20 GLN N N 15 0.57203071 0.01929935 . . . . . 51591 2 21 . 1 1 20 20 GLN NE2 N 15 0.85365207 0.02158434 . . . . . 51591 2 22 . 1 1 21 21 ALA N N 15 0.51091515 0.01850398 . . . . . 51591 2 23 . 1 1 22 22 ALA N N 15 0.52980154 0.01877766 . . . . . 51591 2 24 . 1 1 23 23 LYS N N 15 0.53270813 0.018102319999999998 . . . . . 51591 2 25 . 1 1 24 24 LYS N N 15 0.45629361999999996 0.024016680000000002 . . . . . 51591 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 51591 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name '(P3-7)2 T2 600' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _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 14 'T2/R2 relaxation' . . . 51591 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 51591 1 2 $software_2 . . 51591 1 3 $software_3 . . 51591 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 4 4 GLY N N 15 0.39508825999999997 0.061188360000000004 . . . . . . . 51591 1 2 . 1 1 5 5 ALA N N 15 0.25490685 0.028511500000000002 . . . . . . . 51591 1 3 . 1 1 6 6 SER N N 15 0.30865471 0.03973223 . . . . . . . 51591 1 4 . 1 1 7 7 LEU N N 15 0.15604626 0.00915654 . . . . . . . 51591 1 5 . 1 1 8 8 ALA N N 15 0.15007025999999998 0.00322232 . . . . . . . 51591 1 6 . 1 1 9 9 ALA N N 15 0.14325076 0.00257973 . . . . . . . 51591 1 7 . 1 1 10 10 LEU N N 15 0.16131369 0.00156242 . . . . . . . 51591 1 8 . 1 1 11 11 GLN N N 15 0.15255591000000002 0.00165123 . . . . . . . 51591 1 9 . 1 1 11 11 GLN NE2 N 15 0.52241437 0.01301087 . . . . . . . 51591 1 10 . 1 1 12 12 ALA N N 15 0.14405673 0.0026426699999999997 . . . . . . . 51591 1 11 . 1 1 13 13 LEU N N 15 0.15459825000000002 0.0037736700000000002 . . . . . . . 51591 1 12 . 1 1 14 14 GLN N N 15 0.15429099999999998 0.00203199 . . . . . . . 51591 1 13 . 1 1 14 14 GLN NE2 N 15 0.5029476 0.009754160000000001 . . . . . . . 51591 1 14 . 1 1 15 15 ALA N N 15 0.14905775 0.00107921 . . . . . . . 51591 1 15 . 1 1 16 16 LEU N N 15 0.16002499 0.0073402599999999995 . . . . . . . 51591 1 16 . 1 1 17 17 GLN N N 15 0.15518761 0.00196759 . . . . . . . 51591 1 17 . 1 1 17 17 GLN NE2 N 15 0.53845025 0.01525698 . . . . . . . 51591 1 18 . 1 1 18 18 ALA N N 15 0.15778933 0.00279341 . . . . . . . 51591 1 19 . 1 1 19 19 ALA N N 15 0.16849128 0.00312593 . . . . . . . 51591 1 20 . 1 1 20 20 GLN N N 15 0.16621257 0.00159468 . . . . . . . 51591 1 21 . 1 1 20 20 GLN NE2 N 15 0.72521243 0.019573049999999998 . . . . . . . 51591 1 22 . 1 1 21 21 ALA N N 15 0.18806448 0.0037144300000000003 . . . . . . . 51591 1 23 . 1 1 22 22 ALA N N 15 0.23262391 0.00688693 . . . . . . . 51591 1 24 . 1 1 23 23 LYS N N 15 0.26018042 0.0061121 . . . . . . . 51591 1 25 . 1 1 24 24 LYS N N 15 0.29176489 0.01276697 . . . . . . . 51591 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 51591 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name '(P3-7)2 T2 800' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'no calibration applied' _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type S(+,-) _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 13 'T2/R2 relaxation' . . . 51591 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 51591 2 2 $software_2 . . 51591 2 3 $software_3 . . 51591 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 4 4 GLY N N 15 0.29286397 0.03433681 . . . . . . . 51591 2 2 . 1 1 5 5 ALA N N 15 0.19321665 0.013764519999999999 . . . . . . . 51591 2 3 . 1 1 6 6 SER N N 15 0.20774637999999998 0.02771068 . . . . . . . 51591 2 4 . 1 1 7 7 LEU N N 15 0.13823382 0.00649223 . . . . . . . 51591 2 5 . 1 1 8 8 ALA N N 15 0.12447094 0.00282244 . . . . . . . 51591 2 6 . 1 1 9 9 ALA N N 15 0.12726634 0.00276317 . . . . . . . 51591 2 7 . 1 1 10 10 LEU N N 15 0.13629743 0.00257917 . . . . . . . 51591 2 8 . 1 1 11 11 GLN N N 15 0.12840648 0.00272757 . . . . . . . 51591 2 9 . 1 1 11 11 GLN NE2 N 15 0.46730614000000004 0.03833933 . . . . . . . 51591 2 10 . 1 1 12 12 ALA N N 15 0.12259838 0.00197826 . . . . . . . 51591 2 11 . 1 1 13 13 LEU N N 15 0.13077537 0.00296049 . . . . . . . 51591 2 12 . 1 1 14 14 GLN N N 15 0.12846512000000002 0.0022825199999999997 . . . . . . . 51591 2 13 . 1 1 14 14 GLN NE2 N 15 0.44783238 0.03271462 . . . . . . . 51591 2 14 . 1 1 15 15 ALA N N 15 0.12500843 0.00177105 . . . . . . . 51591 2 15 . 1 1 16 16 LEU N N 15 0.12917563 0.00198915 . . . . . . . 51591 2 16 . 1 1 17 17 GLN N N 15 0.13148866 0.00231604 . . . . . . . 51591 2 17 . 1 1 17 17 GLN NE2 N 15 0.42749852 0.035239379999999994 . . . . . . . 51591 2 18 . 1 1 18 18 ALA N N 15 0.13490566 0.0021429 . . . . . . . 51591 2 19 . 1 1 19 19 ALA N N 15 0.14169187 0.0026088300000000004 . . . . . . . 51591 2 20 . 1 1 20 20 GLN N N 15 0.14855823 0.0034134699999999996 . . . . . . . 51591 2 21 . 1 1 20 20 GLN NE2 N 15 0.56144497 0.05662004 . . . . . . . 51591 2 22 . 1 1 21 21 ALA N N 15 0.1670676 0.00478678 . . . . . . . 51591 2 23 . 1 1 22 22 ALA N N 15 0.19510055 0.00665887 . . . . . . . 51591 2 24 . 1 1 23 23 LYS N N 15 0.2326038 0.00938194 . . . . . . . 51591 2 25 . 1 1 24 24 LYS N N 15 0.27983143 0.016970410000000002 . . . . . . . 51591 2 stop_ save_