data_51597 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51597 _Entry.Title ; Single alpha helix peptide (P3-7)3 ; _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 51597 2 Jonathan Piccirillo . . . 0000-0001-9131-7270 51597 3 Juan Aranda . . . 0000-0001-9385-4651 51597 4 Tammo Diercks . . . 0000-0002-5200-0905 51597 5 Borja Mateos . . . 0000-0002-0310-4943 51597 6 Carla Garcia-Cabau . . . 0000-0003-0533-0642 51597 7 Macarena Sanchez-Navarro . . . 0000-0002-0159-2381 51597 8 Busra Topal . . . 0000-0003-4982-4134 51597 9 Mateusz Biesaga . . . 0000-0001-6443-1270 51597 10 Lasse Staby . . . 0000-0002-5588-5163 51597 11 Birthe Kragelund . . . 0000-0002-7454-1761 51597 12 Jesus Garcia . . . 0000-0003-2961-9790 51597 13 Oscar Millet . . . 0000-0001-8748-4105 51597 14 Modesto Orozco . . . 0000-0002-8608-3278 51597 15 Murray Coles . . . 0000-0001-6716-6150 51597 16 Ramon Crehuet . . . 0000-0002-6687-382X 51597 17 Xavier Salvatella . . . 0000-0002-8371-4185 51597 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51597 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 51597 '15N chemical shifts' 61 51597 '1H chemical shifts' 187 51597 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' 51597 1 . . 2022-11-04 2022-08-22 original author 'original release' 51597 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51591 'Single alpha helix peptide (P3-7)2' 51597 BMRB 51592 'Synthetic peptide P1-5' 51597 BMRB 51593 'Synthetic peptide P2-6' 51597 BMRB 51594 'Synthetic peptide P3-7' 51597 BMRB 51595 'Synthetic peptide P5-9' 51597 BMRB 51596 'Switchable single alpha helix peptide E(P3-7)3' 51597 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51597 _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 . . . . 51597 1 2 Jonathan Piccirillo . G. . . 51597 1 3 Juan Aranda . . . . 51597 1 4 Tammo Diercks . . . . 51597 1 5 Borja Mateos . . . . 51597 1 6 Carla Garcia-Cabau . . . . 51597 1 7 Macarena Sanchez-Navarro . . . . 51597 1 8 Busra Topal . . . . 51597 1 9 Mateusz Biesaga . . . . 51597 1 10 Lasse Staby . . . . 51597 1 11 Birthe Kragelund . B. . . 51597 1 12 Jesus Garcia . . . . 51597 1 13 Oscar Millet . . . . 51597 1 14 Modesto Orozco . . . . 51597 1 15 Murray Coles . . . . 51597 1 16 Ramon Crehuet . . . . 51597 1 17 Xavier Salvatella . . . . 51597 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SAH, scaffold, peptide, target, PPIs' 51597 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51597 _Assembly.ID 1 _Assembly.Name (P3-7)3 _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)3 1 $entity_1 . . yes native no no . . . 51597 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51597 _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 ; KKPGASLAALQALQALQALQ ALQAAQAAKKY ; _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 31 _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 . 51597 1 2 . LYS . 51597 1 3 . PRO . 51597 1 4 . GLY . 51597 1 5 . ALA . 51597 1 6 . SER . 51597 1 7 . LEU . 51597 1 8 . ALA . 51597 1 9 . ALA . 51597 1 10 . LEU . 51597 1 11 . GLN . 51597 1 12 . ALA . 51597 1 13 . LEU . 51597 1 14 . GLN . 51597 1 15 . ALA . 51597 1 16 . LEU . 51597 1 17 . GLN . 51597 1 18 . ALA . 51597 1 19 . LEU . 51597 1 20 . GLN . 51597 1 21 . ALA . 51597 1 22 . LEU . 51597 1 23 . GLN . 51597 1 24 . ALA . 51597 1 25 . ALA . 51597 1 26 . GLN . 51597 1 27 . ALA . 51597 1 28 . ALA . 51597 1 29 . LYS . 51597 1 30 . LYS . 51597 1 31 . TYR . 51597 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 51597 1 . LYS 2 2 51597 1 . PRO 3 3 51597 1 . GLY 4 4 51597 1 . ALA 5 5 51597 1 . SER 6 6 51597 1 . LEU 7 7 51597 1 . ALA 8 8 51597 1 . ALA 9 9 51597 1 . LEU 10 10 51597 1 . GLN 11 11 51597 1 . ALA 12 12 51597 1 . LEU 13 13 51597 1 . GLN 14 14 51597 1 . ALA 15 15 51597 1 . LEU 16 16 51597 1 . GLN 17 17 51597 1 . ALA 18 18 51597 1 . LEU 19 19 51597 1 . GLN 20 20 51597 1 . ALA 21 21 51597 1 . LEU 22 22 51597 1 . GLN 23 23 51597 1 . ALA 24 24 51597 1 . ALA 25 25 51597 1 . GLN 26 26 51597 1 . ALA 27 27 51597 1 . ALA 28 28 51597 1 . LYS 29 29 51597 1 . LYS 30 30 51597 1 . TYR 31 31 51597 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 51597 _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' . . . . . . . . . . . . . . . . . . . . . . 51597 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 51597 _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 . . . 51597 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51597 _Sample.ID 1 _Sample.Name (P3-7)3_278K _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)3 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51597 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51597 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51597 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51597 _Sample.ID 2 _Sample.Name (P3-7)3_310K _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)3 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51597 2 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51597 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51597 2 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 51597 _Sample_condition_list.ID 1 _Sample_condition_list.Name NMR_278K _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 51597 1 pH 7.4 . pH 51597 1 pressure 1 . atm 51597 1 temperature 278 . K 51597 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51597 _Sample_condition_list.ID 2 _Sample_condition_list.Name NMR_310K _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 51597 2 pH 6.0 . pH 51597 2 pressure 1 . atm 51597 2 temperature 310 . K 51597 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51597 _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' . 51597 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51597 _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 . 51597 2 processing . 51597 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51597 _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 . 51597 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51597 _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 . 51597 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51597 _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 51597 _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 51597 _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 . . . . . . . . . . . . . . . . . 51597 1 2 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 5 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 6 '2D CACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 7 '2D CON' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 8 '3D HNCO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 9 '3D HN(CA)CO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 10 '3D HN(CO)CA' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 11 '3D HNCA' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 12 '3D HN(CO)CACB' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 13 '2D CON' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 1 14 '2D CACO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51597 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 51597 _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 . . . . . 51597 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 51597 1 N 15 DSS nitrogen . . . . ppm 0.0 internal direct 1.0 . . . . . 51597 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 51597 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name (P3-7)3_278K _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' . . . 51597 1 2 '3D HN(CA)CO' . . . 51597 1 3 '3D HN(CO)CA' . . . 51597 1 4 '3D HNCA' . . . 51597 1 5 '3D HN(CO)CACB' . . . 51597 1 6 '2D CACO' . . . 51597 1 7 '2D CON' . . . 51597 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 . . 51597 1 2 $software_2 . . 51597 1 3 $software_3 . . 51597 1 4 $software_4 . . 51597 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 8.740 0.002 . 1 . . . . . 4 GLY H . 51597 1 2 . 1 . 1 4 4 GLY HA2 H 1 4.011 0.000 . 2 . . . . . 4 GLY HA2 . 51597 1 3 . 1 . 1 4 4 GLY HA3 H 1 3.946 0.000 . 2 . . . . . 4 GLY HA3 . 51597 1 4 . 1 . 1 4 4 GLY C C 13 174.182 0.001 . 1 . . . . . 4 GLY C . 51597 1 5 . 1 . 1 4 4 GLY CA C 13 45.129 0.001 . 1 . . . . . 4 GLY CA . 51597 1 6 . 1 . 1 4 4 GLY N N 15 109.994 0.047 . 1 . . . . . 4 GLY N . 51597 1 7 . 1 . 1 5 5 ALA H H 1 8.352 0.003 . 1 . . . . . 5 ALA H . 51597 1 8 . 1 . 1 5 5 ALA HA H 1 4.310 0.000 . 1 . . . . . 5 ALA HA . 51597 1 9 . 1 . 1 5 5 ALA HB1 H 1 1.430 0.000 . 1 . . . . . 5 ALA HB1 . 51597 1 10 . 1 . 1 5 5 ALA HB2 H 1 1.430 0.000 . 1 . . . . . 5 ALA HB2 . 51597 1 11 . 1 . 1 5 5 ALA HB3 H 1 1.430 0.000 . 1 . . . . . 5 ALA HB3 . 51597 1 12 . 1 . 1 5 5 ALA C C 13 178.617 0.008 . 1 . . . . . 5 ALA C . 51597 1 13 . 1 . 1 5 5 ALA CA C 13 53.133 0.004 . 1 . . . . . 5 ALA CA . 51597 1 14 . 1 . 1 5 5 ALA N N 15 124.229 0.050 . 1 . . . . . 5 ALA N . 51597 1 15 . 1 . 1 6 6 SER H H 1 8.618 0.003 . 1 . . . . . 6 SER H . 51597 1 16 . 1 . 1 6 6 SER HA H 1 4.403 0.000 . 1 . . . . . 6 SER HA . 51597 1 17 . 1 . 1 6 6 SER HB2 H 1 4.084 0.004 . 2 . . . . . 6 SER HB2 . 51597 1 18 . 1 . 1 6 6 SER HB3 H 1 3.965 0.001 . 2 . . . . . 6 SER HB3 . 51597 1 19 . 1 . 1 6 6 SER C C 13 175.466 0.000 . 1 . . . . . 6 SER C . 51597 1 20 . 1 . 1 6 6 SER CA C 13 58.884 0.002 . 1 . . . . . 6 SER CA . 51597 1 21 . 1 . 1 6 6 SER CB C 13 63.616 0.002 . 1 . . . . . 6 SER CB . 51597 1 22 . 1 . 1 6 6 SER N N 15 118.653 4.316 . 1 . . . . . 6 SER N . 51597 1 23 . 1 . 1 7 7 LEU H H 1 8.487 0.001 . 1 . . . . . 7 LEU H . 51597 1 24 . 1 . 1 7 7 LEU HA H 1 4.249 0.000 . 1 . . . . . 7 LEU HA . 51597 1 25 . 1 . 1 7 7 LEU HB2 H 1 1.683 0.001 . 1 . . . . . 7 LEU HB2 . 51597 1 26 . 1 . 1 7 7 LEU C C 13 178.739 0.005 . 1 . . . . . 7 LEU C . 51597 1 27 . 1 . 1 7 7 LEU CA C 13 57.396 0.021 . 1 . . . . . 7 LEU CA . 51597 1 28 . 1 . 1 7 7 LEU CB C 13 41.503 0.000 . 1 . . . . . 7 LEU CB . 51597 1 29 . 1 . 1 7 7 LEU N N 15 124.741 0.050 . 1 . . . . . 7 LEU N . 51597 1 30 . 1 . 1 8 8 ALA H H 1 8.366 0.002 . 1 . . . . . 8 ALA H . 51597 1 31 . 1 . 1 8 8 ALA HA H 1 4.188 0.000 . 1 . . . . . 8 ALA HA . 51597 1 32 . 1 . 1 8 8 ALA HB1 H 1 1.438 0.003 . 1 . . . . . 8 ALA HB1 . 51597 1 33 . 1 . 1 8 8 ALA HB2 H 1 1.438 0.003 . 1 . . . . . 8 ALA HB2 . 51597 1 34 . 1 . 1 8 8 ALA HB3 H 1 1.438 0.003 . 1 . . . . . 8 ALA HB3 . 51597 1 35 . 1 . 1 8 8 ALA C C 13 180.515 0.002 . 1 . . . . . 8 ALA C . 51597 1 36 . 1 . 1 8 8 ALA CA C 13 54.770 0.017 . 1 . . . . . 8 ALA CA . 51597 1 37 . 1 . 1 8 8 ALA CB C 13 18.113 0.000 . 1 . . . . . 8 ALA CB . 51597 1 38 . 1 . 1 8 8 ALA N N 15 121.792 0.042 . 1 . . . . . 8 ALA N . 51597 1 39 . 1 . 1 9 9 ALA H H 1 8.150 0.001 . 1 . . . . . 9 ALA H . 51597 1 40 . 1 . 1 9 9 ALA HA H 1 4.216 0.000 . 1 . . . . . 9 ALA HA . 51597 1 41 . 1 . 1 9 9 ALA HB1 H 1 1.519 0.000 . 1 . . . . . 9 ALA HB1 . 51597 1 42 . 1 . 1 9 9 ALA HB2 H 1 1.519 0.000 . 1 . . . . . 9 ALA HB2 . 51597 1 43 . 1 . 1 9 9 ALA HB3 H 1 1.519 0.000 . 1 . . . . . 9 ALA HB3 . 51597 1 44 . 1 . 1 9 9 ALA C C 13 180.706 0.004 . 1 . . . . . 9 ALA C . 51597 1 45 . 1 . 1 9 9 ALA CA C 13 54.741 0.014 . 1 . . . . . 9 ALA CA . 51597 1 46 . 1 . 1 9 9 ALA N N 15 122.210 0.047 . 1 . . . . . 9 ALA N . 51597 1 47 . 1 . 1 10 10 LEU H H 1 8.137 0.001 . 1 . . . . . 10 LEU H . 51597 1 48 . 1 . 1 10 10 LEU HA H 1 4.210 0.000 . 1 . . . . . 10 LEU HA . 51597 1 49 . 1 . 1 10 10 LEU HB2 H 1 1.838 0.000 . 2 . . . . . 10 LEU HB2 . 51597 1 50 . 1 . 1 10 10 LEU HB3 H 1 1.736 0.000 . 2 . . . . . 10 LEU HB3 . 51597 1 51 . 1 . 1 10 10 LEU HD11 H 1 0.922 0.000 . 1 . . . . . 10 LEU HD11 . 51597 1 52 . 1 . 1 10 10 LEU HD12 H 1 0.922 0.000 . 1 . . . . . 10 LEU HD12 . 51597 1 53 . 1 . 1 10 10 LEU HD13 H 1 0.922 0.000 . 1 . . . . . 10 LEU HD13 . 51597 1 54 . 1 . 1 10 10 LEU C C 13 179.604 0.003 . 1 . . . . . 10 LEU C . 51597 1 55 . 1 . 1 10 10 LEU CA C 13 57.788 0.024 . 1 . . . . . 10 LEU CA . 51597 1 56 . 1 . 1 10 10 LEU CB C 13 41.638 0.000 . 1 . . . . . 10 LEU CB . 51597 1 57 . 1 . 1 10 10 LEU CD1 C 13 24.680 0.000 . 1 . . . . . 10 LEU CD1 . 51597 1 58 . 1 . 1 10 10 LEU N N 15 121.538 0.032 . 1 . . . . . 10 LEU N . 51597 1 59 . 1 . 1 11 11 GLN H H 1 8.527 0.001 . 1 . . . . . 11 GLN H . 51597 1 60 . 1 . 1 11 11 GLN HA H 1 4.113 0.000 . 1 . . . . . 11 GLN HA . 51597 1 61 . 1 . 1 11 11 GLN HB2 H 1 2.223 0.000 . 2 . . . . . 11 GLN HB2 . 51597 1 62 . 1 . 1 11 11 GLN HB3 H 1 2.078 0.000 . 2 . . . . . 11 GLN HB3 . 51597 1 63 . 1 . 1 11 11 GLN HG2 H 1 2.594 0.000 . 2 . . . . . 11 GLN HG2 . 51597 1 64 . 1 . 1 11 11 GLN HG3 H 1 2.432 0.000 . 2 . . . . . 11 GLN HG3 . 51597 1 65 . 1 . 1 11 11 GLN HE21 H 1 7.608 0.000 . 1 . . . . . 11 GLN HE21 . 51597 1 66 . 1 . 1 11 11 GLN C C 13 179.201 0.011 . 1 . . . . . 11 GLN C . 51597 1 67 . 1 . 1 11 11 GLN CA C 13 58.827 0.030 . 1 . . . . . 11 GLN CA . 51597 1 68 . 1 . 1 11 11 GLN CB C 13 28.058 0.002 . 1 . . . . . 11 GLN CB . 51597 1 69 . 1 . 1 11 11 GLN CG C 13 34.154 0.000 . 1 . . . . . 11 GLN CG . 51597 1 70 . 1 . 1 11 11 GLN N N 15 119.516 0.038 . 1 . . . . . 11 GLN N . 51597 1 71 . 1 . 1 11 11 GLN NE2 N 15 111.684 0.000 . 1 . . . . . 11 GLN NE2 . 51597 1 72 . 1 . 1 12 12 ALA H H 1 8.143 0.002 . 1 . . . . . 12 ALA H . 51597 1 73 . 1 . 1 12 12 ALA HA H 1 4.250 0.000 . 1 . . . . . 12 ALA HA . 51597 1 74 . 1 . 1 12 12 ALA HB1 H 1 1.525 0.000 . 1 . . . . . 12 ALA HB1 . 51597 1 75 . 1 . 1 12 12 ALA HB2 H 1 1.525 0.000 . 1 . . . . . 12 ALA HB2 . 51597 1 76 . 1 . 1 12 12 ALA HB3 H 1 1.525 0.000 . 1 . . . . . 12 ALA HB3 . 51597 1 77 . 1 . 1 12 12 ALA C C 13 180.530 0.003 . 1 . . . . . 12 ALA C . 51597 1 78 . 1 . 1 12 12 ALA CA C 13 54.919 0.006 . 1 . . . . . 12 ALA CA . 51597 1 79 . 1 . 1 12 12 ALA N N 15 123.048 0.035 . 1 . . . . . 12 ALA N . 51597 1 80 . 1 . 1 13 13 LEU H H 1 7.968 0.001 . 1 . . . . . 13 LEU H . 51597 1 81 . 1 . 1 13 13 LEU HA H 1 4.268 0.000 . 1 . . . . . 13 LEU HA . 51597 1 82 . 1 . 1 13 13 LEU HB2 H 1 1.881 0.000 . 2 . . . . . 13 LEU HB2 . 51597 1 83 . 1 . 1 13 13 LEU HB3 H 1 1.802 0.000 . 2 . . . . . 13 LEU HB3 . 51597 1 84 . 1 . 1 13 13 LEU HG H 1 1.666 0.000 . 1 . . . . . 13 LEU HG . 51597 1 85 . 1 . 1 13 13 LEU HD11 H 1 0.951 0.000 . 1 . . . . . 13 LEU HD11 . 51597 1 86 . 1 . 1 13 13 LEU HD12 H 1 0.951 0.000 . 1 . . . . . 13 LEU HD12 . 51597 1 87 . 1 . 1 13 13 LEU HD13 H 1 0.951 0.000 . 1 . . . . . 13 LEU HD13 . 51597 1 88 . 1 . 1 13 13 LEU C C 13 179.295 0.012 . 1 . . . . . 13 LEU C . 51597 1 89 . 1 . 1 13 13 LEU CA C 13 57.876 0.028 . 1 . . . . . 13 LEU CA . 51597 1 90 . 1 . 1 13 13 LEU CB C 13 41.861 0.000 . 1 . . . . . 13 LEU CB . 51597 1 91 . 1 . 1 13 13 LEU CG C 13 26.931 0.000 . 1 . . . . . 13 LEU CG . 51597 1 92 . 1 . 1 13 13 LEU CD1 C 13 24.642 0.000 . 1 . . . . . 13 LEU CD1 . 51597 1 93 . 1 . 1 13 13 LEU N N 15 121.560 0.035 . 1 . . . . . 13 LEU N . 51597 1 94 . 1 . 1 14 14 GLN H H 1 8.368 0.002 . 1 . . . . . 14 GLN H . 51597 1 95 . 1 . 1 14 14 GLN HA H 1 4.107 0.000 . 1 . . . . . 14 GLN HA . 51597 1 96 . 1 . 1 14 14 GLN HB2 H 1 2.231 0.000 . 2 . . . . . 14 GLN HB2 . 51597 1 97 . 1 . 1 14 14 GLN HB3 H 1 2.107 0.000 . 2 . . . . . 14 GLN HB3 . 51597 1 98 . 1 . 1 14 14 GLN HG2 H 1 2.440 0.000 . 2 . . . . . 14 GLN HG2 . 51597 1 99 . 1 . 1 14 14 GLN HG3 H 1 2.614 0.000 . 2 . . . . . 14 GLN HG3 . 51597 1 100 . 1 . 1 14 14 GLN HE21 H 1 7.593 0.000 . 1 . . . . . 14 GLN HE21 . 51597 1 101 . 1 . 1 14 14 GLN C C 13 179.262 0.005 . 1 . . . . . 14 GLN C . 51597 1 102 . 1 . 1 14 14 GLN CA C 13 58.840 0.011 . 1 . . . . . 14 GLN CA . 51597 1 103 . 1 . 1 14 14 GLN CB C 13 28.035 0.000 . 1 . . . . . 14 GLN CB . 51597 1 104 . 1 . 1 14 14 GLN CG C 13 34.177 0.000 . 1 . . . . . 14 GLN CG . 51597 1 105 . 1 . 1 14 14 GLN N N 15 119.281 0.030 . 1 . . . . . 14 GLN N . 51597 1 106 . 1 . 1 14 14 GLN NE2 N 15 111.389 0.000 . 1 . . . . . 14 GLN NE2 . 51597 1 107 . 1 . 1 15 15 ALA H H 1 8.154 0.001 . 1 . . . . . 15 ALA H . 51597 1 108 . 1 . 1 15 15 ALA HA H 1 4.250 0.000 . 1 . . . . . 15 ALA HA . 51597 1 109 . 1 . 1 15 15 ALA HB1 H 1 1.535 0.001 . 1 . . . . . 15 ALA HB1 . 51597 1 110 . 1 . 1 15 15 ALA HB2 H 1 1.535 0.001 . 1 . . . . . 15 ALA HB2 . 51597 1 111 . 1 . 1 15 15 ALA HB3 H 1 1.535 0.001 . 1 . . . . . 15 ALA HB3 . 51597 1 112 . 1 . 1 15 15 ALA C C 13 180.517 0.002 . 1 . . . . . 15 ALA C . 51597 1 113 . 1 . 1 15 15 ALA CA C 13 54.926 0.002 . 1 . . . . . 15 ALA CA . 51597 1 114 . 1 . 1 15 15 ALA CB C 13 17.806 0.000 . 1 . . . . . 15 ALA CB . 51597 1 115 . 1 . 1 15 15 ALA N N 15 122.858 0.041 . 1 . . . . . 15 ALA N . 51597 1 116 . 1 . 1 16 16 LEU H H 1 7.965 0.001 . 1 . . . . . 16 LEU H . 51597 1 117 . 1 . 1 16 16 LEU HA H 1 4.269 0.000 . 1 . . . . . 16 LEU HA . 51597 1 118 . 1 . 1 16 16 LEU HB2 H 1 1.899 0.000 . 2 . . . . . 16 LEU HB2 . 51597 1 119 . 1 . 1 16 16 LEU HB3 H 1 1.796 0.000 . 2 . . . . . 16 LEU HB3 . 51597 1 120 . 1 . 1 16 16 LEU HG H 1 1.656 0.000 . 1 . . . . . 16 LEU HG . 51597 1 121 . 1 . 1 16 16 LEU HD11 H 1 0.951 0.000 . 1 . . . . . 16 LEU HD11 . 51597 1 122 . 1 . 1 16 16 LEU HD12 H 1 0.951 0.000 . 1 . . . . . 16 LEU HD12 . 51597 1 123 . 1 . 1 16 16 LEU HD13 H 1 0.951 0.000 . 1 . . . . . 16 LEU HD13 . 51597 1 124 . 1 . 1 16 16 LEU C C 13 179.424 0.005 . 1 . . . . . 16 LEU C . 51597 1 125 . 1 . 1 16 16 LEU CA C 13 57.917 0.016 . 1 . . . . . 16 LEU CA . 51597 1 126 . 1 . 1 16 16 LEU CB C 13 41.835 0.000 . 1 . . . . . 16 LEU CB . 51597 1 127 . 1 . 1 16 16 LEU CG C 13 26.959 0.000 . 1 . . . . . 16 LEU CG . 51597 1 128 . 1 . 1 16 16 LEU CD1 C 13 24.660 0.000 . 1 . . . . . 16 LEU CD1 . 51597 1 129 . 1 . 1 16 16 LEU N N 15 121.687 0.023 . 1 . . . . . 16 LEU N . 51597 1 130 . 1 . 1 17 17 GLN H H 1 8.472 0.002 . 1 . . . . . 17 GLN H . 51597 1 131 . 1 . 1 17 17 GLN HA H 1 4.098 0.000 . 1 . . . . . 17 GLN HA . 51597 1 132 . 1 . 1 17 17 GLN HB2 H 1 2.247 0.000 . 2 . . . . . 17 GLN HB2 . 51597 1 133 . 1 . 1 17 17 GLN HB3 H 1 2.085 0.000 . 2 . . . . . 17 GLN HB3 . 51597 1 134 . 1 . 1 17 17 GLN HG2 H 1 2.634 0.000 . 2 . . . . . 17 GLN HG2 . 51597 1 135 . 1 . 1 17 17 GLN HG3 H 1 2.439 0.000 . 2 . . . . . 17 GLN HG3 . 51597 1 136 . 1 . 1 17 17 GLN HE21 H 1 7.590 0.000 . 1 . . . . . 17 GLN HE21 . 51597 1 137 . 1 . 1 17 17 GLN C C 13 179.325 0.009 . 1 . . . . . 17 GLN C . 51597 1 138 . 1 . 1 17 17 GLN CA C 13 58.875 0.032 . 1 . . . . . 17 GLN CA . 51597 1 139 . 1 . 1 17 17 GLN CB C 13 28.050 0.000 . 1 . . . . . 17 GLN CB . 51597 1 140 . 1 . 1 17 17 GLN CG C 13 34.188 0.000 . 1 . . . . . 17 GLN CG . 51597 1 141 . 1 . 1 17 17 GLN N N 15 119.161 0.035 . 1 . . . . . 17 GLN N . 51597 1 142 . 1 . 1 17 17 GLN NE2 N 15 111.276 0.000 . 1 . . . . . 17 GLN NE2 . 51597 1 143 . 1 . 1 18 18 ALA H H 1 8.154 0.001 . 1 . . . . . 18 ALA H . 51597 1 144 . 1 . 1 18 18 ALA HA H 1 4.250 0.000 . 1 . . . . . 18 ALA HA . 51597 1 145 . 1 . 1 18 18 ALA HB1 H 1 1.535 0.000 . 1 . . . . . 18 ALA HB1 . 51597 1 146 . 1 . 1 18 18 ALA HB2 H 1 1.535 0.000 . 1 . . . . . 18 ALA HB2 . 51597 1 147 . 1 . 1 18 18 ALA HB3 H 1 1.535 0.000 . 1 . . . . . 18 ALA HB3 . 51597 1 148 . 1 . 1 18 18 ALA C C 13 180.465 0.000 . 1 . . . . . 18 ALA C . 51597 1 149 . 1 . 1 18 18 ALA CA C 13 54.871 0.013 . 1 . . . . . 18 ALA CA . 51597 1 150 . 1 . 1 18 18 ALA CB C 13 17.805 0.000 . 1 . . . . . 18 ALA CB . 51597 1 151 . 1 . 1 18 18 ALA N N 15 122.910 0.047 . 1 . . . . . 18 ALA N . 51597 1 152 . 1 . 1 19 19 LEU H H 1 7.925 0.001 . 1 . . . . . 19 LEU H . 51597 1 153 . 1 . 1 19 19 LEU HA H 1 4.246 0.000 . 1 . . . . . 19 LEU HA . 51597 1 154 . 1 . 1 19 19 LEU HB2 H 1 1.874 0.000 . 1 . . . . . 19 LEU HB2 . 51597 1 155 . 1 . 1 19 19 LEU HD11 H 1 0.973 0.000 . 1 . . . . . 19 LEU HD11 . 51597 1 156 . 1 . 1 19 19 LEU HD12 H 1 0.973 0.000 . 1 . . . . . 19 LEU HD12 . 51597 1 157 . 1 . 1 19 19 LEU HD13 H 1 0.973 0.000 . 1 . . . . . 19 LEU HD13 . 51597 1 158 . 1 . 1 19 19 LEU C C 13 179.538 0.005 . 1 . . . . . 19 LEU C . 51597 1 159 . 1 . 1 19 19 LEU CA C 13 57.857 0.045 . 1 . . . . . 19 LEU CA . 51597 1 160 . 1 . 1 19 19 LEU CB C 13 41.859 0.000 . 1 . . . . . 19 LEU CB . 51597 1 161 . 1 . 1 19 19 LEU CD1 C 13 24.184 0.000 . 1 . . . . . 19 LEU CD1 . 51597 1 162 . 1 . 1 19 19 LEU N N 15 121.436 0.061 . 1 . . . . . 19 LEU N . 51597 1 163 . 1 . 1 20 20 GLN H H 1 8.473 0.001 . 1 . . . . . 20 GLN H . 51597 1 164 . 1 . 1 20 20 GLN HA H 1 4.098 0.000 . 1 . . . . . 20 GLN HA . 51597 1 165 . 1 . 1 20 20 GLN HB2 H 1 2.085 0.000 . 2 . . . . . 20 GLN HB2 . 51597 1 166 . 1 . 1 20 20 GLN HB3 H 1 2.250 0.000 . 2 . . . . . 20 GLN HB3 . 51597 1 167 . 1 . 1 20 20 GLN HG2 H 1 2.445 0.000 . 2 . . . . . 20 GLN HG2 . 51597 1 168 . 1 . 1 20 20 GLN HG3 H 1 2.634 0.000 . 2 . . . . . 20 GLN HG3 . 51597 1 169 . 1 . 1 20 20 GLN HE21 H 1 7.591 0.000 . 1 . . . . . 20 GLN HE21 . 51597 1 170 . 1 . 1 20 20 GLN C C 13 179.113 0.013 . 1 . . . . . 20 GLN C . 51597 1 171 . 1 . 1 20 20 GLN CA C 13 58.715 0.023 . 1 . . . . . 20 GLN CA . 51597 1 172 . 1 . 1 20 20 GLN CB C 13 28.012 0.000 . 1 . . . . . 20 GLN CB . 51597 1 173 . 1 . 1 20 20 GLN CG C 13 34.209 0.000 . 1 . . . . . 20 GLN CG . 51597 1 174 . 1 . 1 20 20 GLN N N 15 119.170 0.037 . 1 . . . . . 20 GLN N . 51597 1 175 . 1 . 1 20 20 GLN NE2 N 15 111.275 0.000 . 1 . . . . . 20 GLN NE2 . 51597 1 176 . 1 . 1 21 21 ALA H H 1 8.117 0.002 . 1 . . . . . 21 ALA H . 51597 1 177 . 1 . 1 21 21 ALA HA H 1 4.262 0.000 . 1 . . . . . 21 ALA HA . 51597 1 178 . 1 . 1 21 21 ALA HB1 H 1 1.526 0.000 . 1 . . . . . 21 ALA HB1 . 51597 1 179 . 1 . 1 21 21 ALA HB2 H 1 1.526 0.000 . 1 . . . . . 21 ALA HB2 . 51597 1 180 . 1 . 1 21 21 ALA HB3 H 1 1.526 0.000 . 1 . . . . . 21 ALA HB3 . 51597 1 181 . 1 . 1 21 21 ALA C C 13 180.455 0.003 . 1 . . . . . 21 ALA C . 51597 1 182 . 1 . 1 21 21 ALA CA C 13 54.794 0.024 . 1 . . . . . 21 ALA CA . 51597 1 183 . 1 . 1 21 21 ALA CB C 13 18.314 0.000 . 1 . . . . . 21 ALA CB . 51597 1 184 . 1 . 1 21 21 ALA N N 15 122.707 0.041 . 1 . . . . . 21 ALA N . 51597 1 185 . 1 . 1 22 22 LEU H H 1 7.912 0.001 . 1 . . . . . 22 LEU H . 51597 1 186 . 1 . 1 22 22 LEU HA H 1 4.236 0.000 . 1 . . . . . 22 LEU HA . 51597 1 187 . 1 . 1 22 22 LEU HB2 H 1 1.742 0.000 . 2 . . . . . 22 LEU HB2 . 51597 1 188 . 1 . 1 22 22 LEU HB3 H 1 1.842 0.001 . 2 . . . . . 22 LEU HB3 . 51597 1 189 . 1 . 1 22 22 LEU HD11 H 1 0.950 0.003 . 1 . . . . . 22 LEU HD11 . 51597 1 190 . 1 . 1 22 22 LEU HD12 H 1 0.950 0.003 . 1 . . . . . 22 LEU HD12 . 51597 1 191 . 1 . 1 22 22 LEU HD13 H 1 0.950 0.003 . 1 . . . . . 22 LEU HD13 . 51597 1 192 . 1 . 1 22 22 LEU C C 13 179.472 0.003 . 1 . . . . . 22 LEU C . 51597 1 193 . 1 . 1 22 22 LEU CA C 13 57.693 0.038 . 1 . . . . . 22 LEU CA . 51597 1 194 . 1 . 1 22 22 LEU CB C 13 41.651 0.000 . 1 . . . . . 22 LEU CB . 51597 1 195 . 1 . 1 22 22 LEU CD1 C 13 24.657 0.000 . 1 . . . . . 22 LEU CD1 . 51597 1 196 . 1 . 1 22 22 LEU N N 15 121.516 0.045 . 1 . . . . . 22 LEU N . 51597 1 197 . 1 . 1 23 23 GLN H H 1 8.338 0.001 . 1 . . . . . 23 GLN H . 51597 1 198 . 1 . 1 23 23 GLN HA H 1 4.098 0.000 . 1 . . . . . 23 GLN HA . 51597 1 199 . 1 . 1 23 23 GLN HB2 H 1 2.103 0.000 . 2 . . . . . 23 GLN HB2 . 51597 1 200 . 1 . 1 23 23 GLN HB3 H 1 2.196 0.000 . 2 . . . . . 23 GLN HB3 . 51597 1 201 . 1 . 1 23 23 GLN HG2 H 1 2.421 0.000 . 2 . . . . . 23 GLN HG2 . 51597 1 202 . 1 . 1 23 23 GLN HG3 H 1 2.594 0.000 . 2 . . . . . 23 GLN HG3 . 51597 1 203 . 1 . 1 23 23 GLN HE21 H 1 7.581 0.000 . 1 . . . . . 23 GLN HE21 . 51597 1 204 . 1 . 1 23 23 GLN C C 13 178.777 0.006 . 1 . . . . . 23 GLN C . 51597 1 205 . 1 . 1 23 23 GLN CA C 13 58.261 0.002 . 1 . . . . . 23 GLN CA . 51597 1 206 . 1 . 1 23 23 GLN CB C 13 28.161 0.000 . 1 . . . . . 23 GLN CB . 51597 1 207 . 1 . 1 23 23 GLN CG C 13 34.179 0.000 . 1 . . . . . 23 GLN CG . 51597 1 208 . 1 . 1 23 23 GLN N N 15 119.042 0.040 . 1 . . . . . 23 GLN N . 51597 1 209 . 1 . 1 23 23 GLN NE2 N 15 111.509 0.000 . 1 . . . . . 23 GLN NE2 . 51597 1 210 . 1 . 1 24 24 ALA H H 1 8.200 0.001 . 1 . . . . . 24 ALA H . 51597 1 211 . 1 . 1 24 24 ALA HA H 1 4.230 0.000 . 1 . . . . . 24 ALA HA . 51597 1 212 . 1 . 1 24 24 ALA HB1 H 1 1.503 0.000 . 1 . . . . . 24 ALA HB1 . 51597 1 213 . 1 . 1 24 24 ALA HB2 H 1 1.503 0.000 . 1 . . . . . 24 ALA HB2 . 51597 1 214 . 1 . 1 24 24 ALA HB3 H 1 1.503 0.000 . 1 . . . . . 24 ALA HB3 . 51597 1 215 . 1 . 1 24 24 ALA C C 13 179.688 0.002 . 1 . . . . . 24 ALA C . 51597 1 216 . 1 . 1 24 24 ALA CA C 13 54.316 0.010 . 1 . . . . . 24 ALA CA . 51597 1 217 . 1 . 1 24 24 ALA CB C 13 18.093 0.000 . 1 . . . . . 24 ALA CB . 51597 1 218 . 1 . 1 24 24 ALA N N 15 122.767 0.040 . 1 . . . . . 24 ALA N . 51597 1 219 . 1 . 1 25 25 ALA H H 1 7.952 0.001 . 1 . . . . . 25 ALA H . 51597 1 220 . 1 . 1 25 25 ALA HA H 1 4.250 0.000 . 1 . . . . . 25 ALA HA . 51597 1 221 . 1 . 1 25 25 ALA HB1 H 1 1.529 0.000 . 1 . . . . . 25 ALA HB1 . 51597 1 222 . 1 . 1 25 25 ALA HB2 H 1 1.529 0.000 . 1 . . . . . 25 ALA HB2 . 51597 1 223 . 1 . 1 25 25 ALA HB3 H 1 1.529 0.000 . 1 . . . . . 25 ALA HB3 . 51597 1 224 . 1 . 1 25 25 ALA C C 13 179.748 0.007 . 1 . . . . . 25 ALA C . 51597 1 225 . 1 . 1 25 25 ALA CA C 13 54.095 0.051 . 1 . . . . . 25 ALA CA . 51597 1 226 . 1 . 1 25 25 ALA CB C 13 17.801 0.000 . 1 . . . . . 25 ALA CB . 51597 1 227 . 1 . 1 25 25 ALA N N 15 121.547 0.041 . 1 . . . . . 25 ALA N . 51597 1 228 . 1 . 1 26 26 GLN H H 1 8.100 0.002 . 1 . . . . . 26 GLN H . 51597 1 229 . 1 . 1 26 26 GLN HA H 1 4.161 0.002 . 1 . . . . . 26 GLN HA . 51597 1 230 . 1 . 1 26 26 GLN HB2 H 1 2.136 0.003 . 1 . . . . . 26 GLN HB2 . 51597 1 231 . 1 . 1 26 26 GLN HG2 H 1 2.450 0.000 . 2 . . . . . 26 GLN HG2 . 51597 1 232 . 1 . 1 26 26 GLN HG3 H 1 2.540 0.002 . 2 . . . . . 26 GLN HG3 . 51597 1 233 . 1 . 1 26 26 GLN HE21 H 1 7.595 0.000 . 1 . . . . . 26 GLN HE21 . 51597 1 234 . 1 . 1 26 26 GLN C C 13 177.320 0.006 . 1 . . . . . 26 GLN C . 51597 1 235 . 1 . 1 26 26 GLN CA C 13 57.172 0.048 . 1 . . . . . 26 GLN CA . 51597 1 236 . 1 . 1 26 26 GLN CB C 13 28.728 0.000 . 1 . . . . . 26 GLN CB . 51597 1 237 . 1 . 1 26 26 GLN CG C 13 33.889 0.000 . 1 . . . . . 26 GLN CG . 51597 1 238 . 1 . 1 26 26 GLN N N 15 117.857 0.038 . 1 . . . . . 26 GLN N . 51597 1 239 . 1 . 1 26 26 GLN NE2 N 15 112.362 0.000 . 1 . . . . . 26 GLN NE2 . 51597 1 240 . 1 . 1 27 27 ALA H H 1 7.979 0.001 . 1 . . . . . 27 ALA H . 51597 1 241 . 1 . 1 27 27 ALA HA H 1 4.246 0.000 . 1 . . . . . 27 ALA HA . 51597 1 242 . 1 . 1 27 27 ALA HB1 H 1 1.466 0.001 . 1 . . . . . 27 ALA HB1 . 51597 1 243 . 1 . 1 27 27 ALA HB2 H 1 1.466 0.001 . 1 . . . . . 27 ALA HB2 . 51597 1 244 . 1 . 1 27 27 ALA HB3 H 1 1.466 0.001 . 1 . . . . . 27 ALA HB3 . 51597 1 245 . 1 . 1 27 27 ALA C C 13 178.028 0.010 . 1 . . . . . 27 ALA C . 51597 1 246 . 1 . 1 27 27 ALA CA C 13 53.244 0.014 . 1 . . . . . 27 ALA CA . 51597 1 247 . 1 . 1 27 27 ALA CB C 13 18.697 0.000 . 1 . . . . . 27 ALA CB . 51597 1 248 . 1 . 1 27 27 ALA N N 15 122.807 0.039 . 1 . . . . . 27 ALA N . 51597 1 249 . 1 . 1 28 28 ALA H H 1 7.852 0.001 . 1 . . . . . 28 ALA H . 51597 1 250 . 1 . 1 28 28 ALA HA H 1 4.253 0.000 . 1 . . . . . 28 ALA HA . 51597 1 251 . 1 . 1 28 28 ALA HB1 H 1 1.434 0.000 . 1 . . . . . 28 ALA HB1 . 51597 1 252 . 1 . 1 28 28 ALA HB2 H 1 1.434 0.000 . 1 . . . . . 28 ALA HB2 . 51597 1 253 . 1 . 1 28 28 ALA HB3 H 1 1.434 0.000 . 1 . . . . . 28 ALA HB3 . 51597 1 254 . 1 . 1 28 28 ALA C C 13 177.749 0.004 . 1 . . . . . 28 ALA C . 51597 1 255 . 1 . 1 28 28 ALA CA C 13 52.570 0.031 . 1 . . . . . 28 ALA CA . 51597 1 256 . 1 . 1 28 28 ALA N N 15 121.267 0.041 . 1 . . . . . 28 ALA N . 51597 1 257 . 1 . 1 29 29 LYS H H 1 7.952 0.001 . 1 . . . . . 29 LYS H . 51597 1 258 . 1 . 1 29 29 LYS HA H 1 4.195 0.002 . 1 . . . . . 29 LYS HA . 51597 1 259 . 1 . 1 29 29 LYS HB2 H 1 1.664 0.000 . 2 . . . . . 29 LYS HB2 . 51597 1 260 . 1 . 1 29 29 LYS HB3 H 1 1.751 0.000 . 2 . . . . . 29 LYS HB3 . 51597 1 261 . 1 . 1 29 29 LYS HG2 H 1 1.339 0.001 . 2 . . . . . 29 LYS HG2 . 51597 1 262 . 1 . 1 29 29 LYS HG3 H 1 1.423 0.001 . 2 . . . . . 29 LYS HG3 . 51597 1 263 . 1 . 1 29 29 LYS HE2 H 1 2.934 0.003 . 1 . . . . . 29 LYS HE2 . 51597 1 264 . 1 . 1 29 29 LYS C C 13 176.137 0.010 . 1 . . . . . 29 LYS C . 51597 1 265 . 1 . 1 29 29 LYS CA C 13 56.412 0.029 . 1 . . . . . 29 LYS CA . 51597 1 266 . 1 . 1 29 29 LYS CB C 13 33.139 0.000 . 1 . . . . . 29 LYS CB . 51597 1 267 . 1 . 1 29 29 LYS CG C 13 24.744 0.001 . 1 . . . . . 29 LYS CG . 51597 1 268 . 1 . 1 29 29 LYS CE C 13 42.125 0.000 . 1 . . . . . 29 LYS CE . 51597 1 269 . 1 . 1 29 29 LYS N N 15 120.283 0.034 . 1 . . . . . 29 LYS N . 51597 1 270 . 1 . 1 30 30 LYS H H 1 8.271 0.001 . 1 . . . . . 30 LYS H . 51597 1 271 . 1 . 1 30 30 LYS HA H 1 4.295 0.002 . 1 . . . . . 30 LYS HA . 51597 1 272 . 1 . 1 30 30 LYS HB2 H 1 1.790 0.000 . 2 . . . . . 30 LYS HB2 . 51597 1 273 . 1 . 1 30 30 LYS HB3 H 1 1.681 0.000 . 2 . . . . . 30 LYS HB3 . 51597 1 274 . 1 . 1 30 30 LYS HG2 H 1 1.431 0.000 . 2 . . . . . 30 LYS HG2 . 51597 1 275 . 1 . 1 30 30 LYS HG3 H 1 1.357 0.000 . 2 . . . . . 30 LYS HG3 . 51597 1 276 . 1 . 1 30 30 LYS HE2 H 1 2.986 0.000 . 1 . . . . . 30 LYS HE2 . 51597 1 277 . 1 . 1 30 30 LYS C C 13 175.233 0.006 . 1 . . . . . 30 LYS C . 51597 1 278 . 1 . 1 30 30 LYS CA C 13 56.064 0.020 . 1 . . . . . 30 LYS CA . 51597 1 279 . 1 . 1 30 30 LYS CG C 13 24.751 0.000 . 1 . . . . . 30 LYS CG . 51597 1 280 . 1 . 1 30 30 LYS CE C 13 42.113 0.000 . 1 . . . . . 30 LYS CE . 51597 1 281 . 1 . 1 30 30 LYS N N 15 123.215 0.032 . 1 . . . . . 30 LYS N . 51597 1 282 . 1 . 1 31 31 TYR H H 1 7.837 0.001 . 1 . . . . . 31 TYR H . 51597 1 283 . 1 . 1 31 31 TYR HA H 1 4.380 0.000 . 1 . . . . . 31 TYR HA . 51597 1 284 . 1 . 1 31 31 TYR HB2 H 1 3.098 0.000 . 2 . . . . . 31 TYR HB2 . 51597 1 285 . 1 . 1 31 31 TYR HB3 H 1 2.864 0.003 . 2 . . . . . 31 TYR HB3 . 51597 1 286 . 1 . 1 31 31 TYR C C 13 180.492 0.006 . 1 . . . . . 31 TYR C . 51597 1 287 . 1 . 1 31 31 TYR CA C 13 59.124 0.022 . 1 . . . . . 31 TYR CA . 51597 1 288 . 1 . 1 31 31 TYR CB C 13 39.528 0.004 . 1 . . . . . 31 TYR CB . 51597 1 289 . 1 . 1 31 31 TYR N N 15 126.210 0.034 . 1 . . . . . 31 TYR N . 51597 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 51597 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name (P3-7)3_310K _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 HNCO' . . . 51597 2 9 '3D HN(CA)CO' . . . 51597 2 10 '3D HN(CO)CA' . . . 51597 2 11 '3D HNCA' . . . 51597 2 12 '3D HN(CO)CACB' . . . 51597 2 13 '2D CON' . . . 51597 2 14 '2D CACO' . . . 51597 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 . . 51597 2 2 $software_2 . . 51597 2 3 $software_3 . . 51597 2 4 $software_4 . . 51597 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 C C 13 173.143 0.000 . 1 . . . . . 1 LYS C . 51597 2 2 . 1 . 1 1 1 LYS CA C 13 55.887 0.000 . 1 . . . . . 1 LYS CA . 51597 2 3 . 1 . 1 2 2 LYS C C 13 174.459 0.000 . 1 . . . . . 2 LYS C . 51597 2 4 . 1 . 1 2 2 LYS CA C 13 54.652 0.000 . 1 . . . . . 2 LYS CA . 51597 2 5 . 1 . 1 3 3 PRO C C 13 177.484 0.014 . 1 . . . . . 3 PRO C . 51597 2 6 . 1 . 1 3 3 PRO CA C 13 63.458 0.049 . 1 . . . . . 3 PRO CA . 51597 2 7 . 1 . 1 3 3 PRO CB C 13 32.104 0.000 . 1 . . . . . 3 PRO CB . 51597 2 8 . 1 . 1 4 4 GLY H H 1 8.382 0.002 . 1 . . . . . 4 GLY H . 51597 2 9 . 1 . 1 4 4 GLY C C 13 174.050 0.019 . 1 . . . . . 4 GLY C . 51597 2 10 . 1 . 1 4 4 GLY CA C 13 45.365 0.035 . 1 . . . . . 4 GLY CA . 51597 2 11 . 1 . 1 4 4 GLY N N 15 121.196 0.018 . 1 . . . . . 4 GLY N . 51597 2 12 . 1 . 1 5 5 ALA H H 1 8.100 0.002 . 1 . . . . . 5 ALA H . 51597 2 13 . 1 . 1 5 5 ALA C C 13 178.062 0.000 . 1 . . . . . 5 ALA C . 51597 2 14 . 1 . 1 5 5 ALA CA C 13 52.857 0.000 . 1 . . . . . 5 ALA CA . 51597 2 15 . 1 . 1 5 5 ALA N N 15 123.716 0.025 . 1 . . . . . 5 ALA N . 51597 2 16 . 1 . 1 6 6 SER C C 13 175.115 0.000 . 1 . . . . . 6 SER C . 51597 2 17 . 1 . 1 6 6 SER CA C 13 58.427 0.000 . 1 . . . . . 6 SER CA . 51597 2 18 . 1 . 1 6 6 SER CB C 13 63.915 0.000 . 1 . . . . . 6 SER CB . 51597 2 19 . 1 . 1 7 7 LEU H H 1 8.261 0.001 . 1 . . . . . 7 LEU H . 51597 2 20 . 1 . 1 7 7 LEU C C 13 178.173 0.001 . 1 . . . . . 7 LEU C . 51597 2 21 . 1 . 1 7 7 LEU CA C 13 56.676 0.022 . 1 . . . . . 7 LEU CA . 51597 2 22 . 1 . 1 7 7 LEU CB C 13 42.083 0.000 . 1 . . . . . 7 LEU CB . 51597 2 23 . 1 . 1 7 7 LEU N N 15 124.366 0.023 . 1 . . . . . 7 LEU N . 51597 2 24 . 1 . 1 8 8 ALA H H 1 8.168 0.001 . 1 . . . . . 8 ALA H . 51597 2 25 . 1 . 1 8 8 ALA C C 13 179.321 0.001 . 1 . . . . . 8 ALA C . 51597 2 26 . 1 . 1 8 8 ALA CA C 13 54.078 0.000 . 1 . . . . . 8 ALA CA . 51597 2 27 . 1 . 1 8 8 ALA CB C 13 18.642 0.000 . 1 . . . . . 8 ALA CB . 51597 2 28 . 1 . 1 8 8 ALA N N 15 122.824 0.020 . 1 . . . . . 8 ALA N . 51597 2 29 . 1 . 1 9 9 ALA H H 1 7.997 0.001 . 1 . . . . . 9 ALA H . 51597 2 30 . 1 . 1 9 9 ALA C C 13 179.540 0.001 . 1 . . . . . 9 ALA C . 51597 2 31 . 1 . 1 9 9 ALA CA C 13 54.235 0.048 . 1 . . . . . 9 ALA CA . 51597 2 32 . 1 . 1 9 9 ALA CB C 13 18.427 0.000 . 1 . . . . . 9 ALA CB . 51597 2 33 . 1 . 1 9 9 ALA N N 15 121.919 0.014 . 1 . . . . . 9 ALA N . 51597 2 34 . 1 . 1 10 10 LEU H H 1 7.873 0.001 . 1 . . . . . 10 LEU H . 51597 2 35 . 1 . 1 10 10 LEU C C 13 178.955 0.000 . 1 . . . . . 10 LEU C . 51597 2 36 . 1 . 1 10 10 LEU CA C 13 57.050 0.038 . 1 . . . . . 10 LEU CA . 51597 2 37 . 1 . 1 10 10 LEU CB C 13 41.974 0.000 . 1 . . . . . 10 LEU CB . 51597 2 38 . 1 . 1 10 10 LEU N N 15 120.207 0.023 . 1 . . . . . 10 LEU N . 51597 2 39 . 1 . 1 11 11 GLN H H 1 8.250 0.001 . 1 . . . . . 11 GLN H . 51597 2 40 . 1 . 1 11 11 GLN C C 13 177.979 0.000 . 1 . . . . . 11 GLN C . 51597 2 41 . 1 . 1 11 11 GLN CA C 13 58.080 0.002 . 1 . . . . . 11 GLN CA . 51597 2 42 . 1 . 1 11 11 GLN CB C 13 28.785 0.000 . 1 . . . . . 11 GLN CB . 51597 2 43 . 1 . 1 11 11 GLN N N 15 119.481 0.014 . 1 . . . . . 11 GLN N . 51597 2 44 . 1 . 1 12 12 ALA H H 1 7.996 0.002 . 1 . . . . . 12 ALA H . 51597 2 45 . 1 . 1 12 12 ALA C C 13 179.555 0.013 . 1 . . . . . 12 ALA C . 51597 2 46 . 1 . 1 12 12 ALA CA C 13 54.051 0.010 . 1 . . . . . 12 ALA CA . 51597 2 47 . 1 . 1 12 12 ALA CB C 13 18.693 0.000 . 1 . . . . . 12 ALA CB . 51597 2 48 . 1 . 1 12 12 ALA N N 15 123.061 0.031 . 1 . . . . . 12 ALA N . 51597 2 49 . 1 . 1 13 13 LEU H H 1 7.952 0.001 . 1 . . . . . 13 LEU H . 51597 2 50 . 1 . 1 13 13 LEU C C 13 178.966 0.009 . 1 . . . . . 13 LEU C . 51597 2 51 . 1 . 1 13 13 LEU CA C 13 57.245 0.001 . 1 . . . . . 13 LEU CA . 51597 2 52 . 1 . 1 13 13 LEU CB C 13 41.983 0.000 . 1 . . . . . 13 LEU CB . 51597 2 53 . 1 . 1 13 13 LEU N N 15 120.231 0.029 . 1 . . . . . 13 LEU N . 51597 2 54 . 1 . 1 14 14 GLN H H 1 8.174 0.002 . 1 . . . . . 14 GLN H . 51597 2 55 . 1 . 1 14 14 GLN C C 13 178.125 0.001 . 1 . . . . . 14 GLN C . 51597 2 56 . 1 . 1 14 14 GLN CA C 13 58.222 0.010 . 1 . . . . . 14 GLN CA . 51597 2 57 . 1 . 1 14 14 GLN CB C 13 28.535 0.000 . 1 . . . . . 14 GLN CB . 51597 2 58 . 1 . 1 14 14 GLN N N 15 119.263 0.014 . 1 . . . . . 14 GLN N . 51597 2 59 . 1 . 1 15 15 ALA H H 1 8.002 0.001 . 1 . . . . . 15 ALA H . 51597 2 60 . 1 . 1 15 15 ALA C C 13 179.583 0.004 . 1 . . . . . 15 ALA C . 51597 2 61 . 1 . 1 15 15 ALA CA C 13 54.309 0.004 . 1 . . . . . 15 ALA CA . 51597 2 62 . 1 . 1 15 15 ALA CB C 13 18.360 0.000 . 1 . . . . . 15 ALA CB . 51597 2 63 . 1 . 1 15 15 ALA N N 15 122.882 0.019 . 1 . . . . . 15 ALA N . 51597 2 64 . 1 . 1 16 16 LEU H H 1 7.831 0.001 . 1 . . . . . 16 LEU H . 51597 2 65 . 1 . 1 16 16 LEU C C 13 179.050 0.000 . 1 . . . . . 16 LEU C . 51597 2 66 . 1 . 1 16 16 LEU CA C 13 57.255 0.032 . 1 . . . . . 16 LEU CA . 51597 2 67 . 1 . 1 16 16 LEU CB C 13 42.095 0.000 . 1 . . . . . 16 LEU CB . 51597 2 68 . 1 . 1 16 16 LEU N N 15 120.080 0.017 . 1 . . . . . 16 LEU N . 51597 2 69 . 1 . 1 17 17 GLN H H 1 8.207 0.000 . 1 . . . . . 17 GLN H . 51597 2 70 . 1 . 1 17 17 GLN C C 13 178.178 0.001 . 1 . . . . . 17 GLN C . 51597 2 71 . 1 . 1 17 17 GLN CA C 13 58.235 0.037 . 1 . . . . . 17 GLN CA . 51597 2 72 . 1 . 1 17 17 GLN CB C 13 28.561 0.000 . 1 . . . . . 17 GLN CB . 51597 2 73 . 1 . 1 17 17 GLN N N 15 119.166 0.013 . 1 . . . . . 17 GLN N . 51597 2 74 . 1 . 1 18 18 ALA H H 1 7.999 0.001 . 1 . . . . . 18 ALA H . 51597 2 75 . 1 . 1 18 18 ALA C C 13 179.635 0.000 . 1 . . . . . 18 ALA C . 51597 2 76 . 1 . 1 18 18 ALA CA C 13 54.302 0.018 . 1 . . . . . 18 ALA CA . 51597 2 77 . 1 . 1 18 18 ALA CB C 13 18.376 0.000 . 1 . . . . . 18 ALA CB . 51597 2 78 . 1 . 1 18 18 ALA N N 15 122.860 0.023 . 1 . . . . . 18 ALA N . 51597 2 79 . 1 . 1 19 19 LEU H H 1 7.860 0.005 . 1 . . . . . 19 LEU H . 51597 2 80 . 1 . 1 19 19 LEU C C 13 179.055 0.001 . 1 . . . . . 19 LEU C . 51597 2 81 . 1 . 1 19 19 LEU CA C 13 57.240 0.010 . 1 . . . . . 19 LEU CA . 51597 2 82 . 1 . 1 19 19 LEU CB C 13 42.075 0.000 . 1 . . . . . 19 LEU CB . 51597 2 83 . 1 . 1 19 19 LEU N N 15 120.210 0.025 . 1 . . . . . 19 LEU N . 51597 2 84 . 1 . 1 20 20 GLN H H 1 8.196 0.003 . 1 . . . . . 20 GLN H . 51597 2 85 . 1 . 1 20 20 GLN C C 13 177.976 0.001 . 1 . . . . . 20 GLN C . 51597 2 86 . 1 . 1 20 20 GLN CA C 13 58.121 0.020 . 1 . . . . . 20 GLN CA . 51597 2 87 . 1 . 1 20 20 GLN CB C 13 28.587 0.000 . 1 . . . . . 20 GLN CB . 51597 2 88 . 1 . 1 20 20 GLN N N 15 119.157 0.017 . 1 . . . . . 20 GLN N . 51597 2 89 . 1 . 1 21 21 ALA H H 1 7.975 0.001 . 1 . . . . . 21 ALA H . 51597 2 90 . 1 . 1 21 21 ALA C C 13 179.514 0.005 . 1 . . . . . 21 ALA C . 51597 2 91 . 1 . 1 21 21 ALA CA C 13 54.164 0.009 . 1 . . . . . 21 ALA CA . 51597 2 92 . 1 . 1 21 21 ALA CB C 13 18.485 0.000 . 1 . . . . . 21 ALA CB . 51597 2 93 . 1 . 1 21 21 ALA N N 15 122.740 0.033 . 1 . . . . . 21 ALA N . 51597 2 94 . 1 . 1 22 22 LEU H H 1 7.832 0.001 . 1 . . . . . 22 LEU H . 51597 2 95 . 1 . 1 22 22 LEU C C 13 178.795 0.000 . 1 . . . . . 22 LEU C . 51597 2 96 . 1 . 1 22 22 LEU CA C 13 56.968 0.011 . 1 . . . . . 22 LEU CA . 51597 2 97 . 1 . 1 22 22 LEU CB C 13 42.216 0.000 . 1 . . . . . 22 LEU CB . 51597 2 98 . 1 . 1 22 22 LEU N N 15 120.394 0.013 . 1 . . . . . 22 LEU N . 51597 2 99 . 1 . 1 23 23 GLN H H 1 8.120 0.002 . 1 . . . . . 23 GLN H . 51597 2 100 . 1 . 1 23 23 GLN C C 13 177.613 0.000 . 1 . . . . . 23 GLN C . 51597 2 101 . 1 . 1 23 23 GLN CA C 13 57.532 0.007 . 1 . . . . . 23 GLN CA . 51597 2 102 . 1 . 1 23 23 GLN CB C 13 28.819 0.000 . 1 . . . . . 23 GLN CB . 51597 2 103 . 1 . 1 23 23 GLN N N 15 119.133 0.026 . 1 . . . . . 23 GLN N . 51597 2 104 . 1 . 1 24 24 ALA H H 1 8.042 0.002 . 1 . . . . . 24 ALA H . 51597 2 105 . 1 . 1 24 24 ALA C C 13 178.824 0.002 . 1 . . . . . 24 ALA C . 51597 2 106 . 1 . 1 24 24 ALA CA C 13 53.797 0.003 . 1 . . . . . 24 ALA CA . 51597 2 107 . 1 . 1 24 24 ALA CB C 13 18.717 0.000 . 1 . . . . . 24 ALA CB . 51597 2 108 . 1 . 1 24 24 ALA N N 15 123.134 0.016 . 1 . . . . . 24 ALA N . 51597 2 109 . 1 . 1 25 25 ALA H H 1 7.913 0.002 . 1 . . . . . 25 ALA H . 51597 2 110 . 1 . 1 25 25 ALA C C 13 178.911 0.003 . 1 . . . . . 25 ALA C . 51597 2 111 . 1 . 1 25 25 ALA CA C 13 53.622 0.041 . 1 . . . . . 25 ALA CA . 51597 2 112 . 1 . 1 25 25 ALA CB C 13 18.785 0.000 . 1 . . . . . 25 ALA CB . 51597 2 113 . 1 . 1 25 25 ALA N N 15 121.590 0.012 . 1 . . . . . 25 ALA N . 51597 2 114 . 1 . 1 26 26 GLN H H 1 8.007 0.002 . 1 . . . . . 26 GLN H . 51597 2 115 . 1 . 1 26 26 GLN C C 13 176.596 0.000 . 1 . . . . . 26 GLN C . 51597 2 116 . 1 . 1 26 26 GLN CA C 13 56.690 0.010 . 1 . . . . . 26 GLN CA . 51597 2 117 . 1 . 1 26 26 GLN CB C 13 29.159 0.000 . 1 . . . . . 26 GLN CB . 51597 2 118 . 1 . 1 26 26 GLN N N 15 117.876 0.014 . 1 . . . . . 26 GLN N . 51597 2 119 . 1 . 1 27 27 ALA H H 1 7.935 0.001 . 1 . . . . . 27 ALA H . 51597 2 120 . 1 . 1 27 27 ALA C C 13 177.668 0.001 . 1 . . . . . 27 ALA C . 51597 2 121 . 1 . 1 27 27 ALA CA C 13 52.955 0.021 . 1 . . . . . 27 ALA CA . 51597 2 122 . 1 . 1 27 27 ALA CB C 13 19.072 0.000 . 1 . . . . . 27 ALA CB . 51597 2 123 . 1 . 1 27 27 ALA N N 15 123.455 0.016 . 1 . . . . . 27 ALA N . 51597 2 124 . 1 . 1 28 28 ALA H H 1 7.868 0.001 . 1 . . . . . 28 ALA H . 51597 2 125 . 1 . 1 28 28 ALA C C 13 177.594 0.004 . 1 . . . . . 28 ALA C . 51597 2 126 . 1 . 1 28 28 ALA CA C 13 52.623 0.020 . 1 . . . . . 28 ALA CA . 51597 2 127 . 1 . 1 28 28 ALA CB C 13 19.208 0.000 . 1 . . . . . 28 ALA CB . 51597 2 128 . 1 . 1 28 28 ALA N N 15 121.938 0.016 . 1 . . . . . 28 ALA N . 51597 2 129 . 1 . 1 29 29 LYS H H 1 7.928 0.002 . 1 . . . . . 29 LYS H . 51597 2 130 . 1 . 1 29 29 LYS C C 13 176.044 0.002 . 1 . . . . . 29 LYS C . 51597 2 131 . 1 . 1 29 29 LYS CA C 13 56.344 0.000 . 1 . . . . . 29 LYS CA . 51597 2 132 . 1 . 1 29 29 LYS CB C 13 33.123 0.000 . 1 . . . . . 29 LYS CB . 51597 2 133 . 1 . 1 29 29 LYS N N 15 120.231 0.027 . 1 . . . . . 29 LYS N . 51597 2 134 . 1 . 1 30 30 LYS H H 1 8.102 0.001 . 1 . . . . . 30 LYS H . 51597 2 135 . 1 . 1 30 30 LYS C C 13 175.160 0.001 . 1 . . . . . 30 LYS C . 51597 2 136 . 1 . 1 30 30 LYS CA C 13 56.286 0.010 . 1 . . . . . 30 LYS CA . 51597 2 137 . 1 . 1 30 30 LYS CB C 13 33.337 0.000 . 1 . . . . . 30 LYS CB . 51597 2 138 . 1 . 1 30 30 LYS N N 15 123.054 0.020 . 1 . . . . . 30 LYS N . 51597 2 139 . 1 . 1 31 31 TYR H H 1 7.629 0.001 . 1 . . . . . 31 TYR H . 51597 2 140 . 1 . 1 31 31 TYR C C 13 180.345 0.000 . 1 . . . . . 31 TYR C . 51597 2 141 . 1 . 1 31 31 TYR CA C 13 59.251 0.000 . 1 . . . . . 31 TYR CA . 51597 2 142 . 1 . 1 31 31 TYR N N 15 125.910 0.025 . 1 . . . . . 31 TYR N . 51597 2 stop_ save_