data_25366 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25366 _Entry.Title ; 1H and 13C chemical shift assignments for Crotalicidin-Nt in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-11-25 _Entry.Accession_date 2014-11-25 _Entry.Last_release_date 2016-06-30 _Entry.Original_release_date 2016-06-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 'M. Angeles' Jimenez . . . . 25366 2 Hector Zamora-Carreras . . . . 25366 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25366 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 25366 'antitumor peptide' . 25366 cathelicidin . 25366 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 25366 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 25366 '1H chemical shifts' 418 25366 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-06-30 . original BMRB . 25366 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25363 '1H and 13C chemical shift assignments for wild type crotalicidin in DPC micelles' 25366 BMRB 25370 '1H and 13C chemical shift assignments for crotalicidin-Ct in DPC micelles' 25366 PDB 2MWT 'NMR structure of wild type crotalicidin in DPC micelles' 25366 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25366 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26465972 _Citation.Full_citation . _Citation.Title ; Structural Dissection of Crotalicidin, a Rattlesnake Venom Cathelicidin, Retrieves a Fragment with Antimicrobial and Antitumor Activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 58 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 8553 _Citation.Page_last 8563 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Claudio Borges-Falcao . . . . 25366 1 2 Clara Perez-Peinado . . . . 25366 1 3 Beatriz 'de la Torre' . G. . . 25366 1 4 Xavier Mayol . . . . 25366 1 5 Hector Zamora-Carreras . . . . 25366 1 6 'M. Angeles' Jimenez . . . . 25366 1 7 Gandhi Radis-Baptista . . . . 25366 1 8 David Andreu . . . . 25366 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide' 25366 1 'antitumor peptide' 25366 1 cathelicidin 25366 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25366 _Assembly.ID 1 _Assembly.Name crotalicidin-Nt _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Crotalicidin-Nt 1 $crotalicidin-Nt A . yes native no no . . . 25366 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_crotalicidin-Nt _Entity.Sf_category entity _Entity.Sf_framecode crotalicidin-Nt _Entity.Entry_ID 25366 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name crotalicidin-Nt _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KRFKKFFKKVKKSV ; _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 LYS . 25366 1 2 2 ARG . 25366 1 3 3 PHE . 25366 1 4 4 LYS . 25366 1 5 5 LYS . 25366 1 6 6 PHE . 25366 1 7 7 PHE . 25366 1 8 8 LYS . 25366 1 9 9 LYS . 25366 1 10 10 VAL . 25366 1 11 11 LYS . 25366 1 12 12 LYS . 25366 1 13 13 SER . 25366 1 14 14 VAL . 25366 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 25366 1 . ARG 2 2 25366 1 . PHE 3 3 25366 1 . LYS 4 4 25366 1 . LYS 5 5 25366 1 . PHE 6 6 25366 1 . PHE 7 7 25366 1 . LYS 8 8 25366 1 . LYS 9 9 25366 1 . VAL 10 10 25366 1 . LYS 11 11 25366 1 . LYS 12 12 25366 1 . SER 13 13 25366 1 . VAL 14 14 25366 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25366 _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 $crotalicidin-Nt . 8731 organism . 'Crotalus durissus' 'tropical rattlesnake' . . Eukaryota Metazoa Crotalus durissus . . . . . . . . . . . . 'South American rattle snake' 25366 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25366 _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 $crotalicidin-Nt . 'chemical synthesis' . . . . . . . . . . . . . . . . 25366 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25366 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 crotalicidin-Nt 'natural abundance' . . 1 $crotalicidin-Nt . protein 1 . . mM . . . . 25366 1 2 DPC '[U-98% 2H]' . . . . . . 30 . . mM . . . . 25366 1 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 25366 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25366 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25366 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25366 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 crotalicidin-Nt 'natural abundance' . . 1 $crotalicidin-Nt . protein 1 . . mM . . . . 25366 2 2 DPC '[U-98% 2H]' . . . . . . 30 . . mM . . . . 25366 2 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 25366 2 4 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25366 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 25366 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 25366 1 pH 3.0 . pH 25366 1 pressure 1 . atm 25366 1 temperature 298 . K 25366 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 25366 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 25366 2 pH 3.0 . pH 25366 2 pressure 1 . atm 25366 2 temperature 308 . K 25366 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25366 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25366 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25366 1 'data analysis' 25366 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25366 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25366 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25366 2 processing 25366 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25366 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25366 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'equipped with a cryoprobe' . . 25366 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25366 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 7 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 12 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 13 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 14 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 15 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 16 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25366 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25366 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25366 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25366 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25366 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Chemical shifts in 30 mM DPC-d38 in H2O/D2O 9:1 v/v at 298K' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' 1 $sample_1 isotropic 25366 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 25366 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25366 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 $SPARKY . . 25366 1 2 $TOPSPIN . . 25366 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4 0.01 . 1 . . . . 1 LYS HA . 25366 1 2 . 1 1 1 1 LYS HB2 H 1 1.87 0.01 . 2 . . . . 1 LYS HB2 . 25366 1 3 . 1 1 1 1 LYS HB3 H 1 1.87 0.01 . 2 . . . . 1 LYS HB3 . 25366 1 4 . 1 1 1 1 LYS HD2 H 1 1.68 0.01 . 2 . . . . 1 LYS HD2 . 25366 1 5 . 1 1 1 1 LYS HD3 H 1 1.68 0.01 . 2 . . . . 1 LYS HD3 . 25366 1 6 . 1 1 1 1 LYS HE2 H 1 2.97 0.01 . 2 . . . . 1 LYS HE2 . 25366 1 7 . 1 1 1 1 LYS HE3 H 1 2.97 0.01 . 2 . . . . 1 LYS HE3 . 25366 1 8 . 1 1 1 1 LYS HG2 H 1 1.43 0.01 . 2 . . . . 1 LYS HG2 . 25366 1 9 . 1 1 1 1 LYS HG3 H 1 1.43 0.01 . 2 . . . . 1 LYS HG3 . 25366 1 10 . 1 1 1 1 LYS CA C 13 55.4 0.1 . 1 . . . . 1 LYS CA . 25366 1 11 . 1 1 1 1 LYS CD C 13 28.8 0.1 . 1 . . . . 1 LYS CD . 25366 1 12 . 1 1 1 1 LYS CE C 13 41.5 0.1 . 1 . . . . 1 LYS CE . 25366 1 13 . 1 1 2 2 ARG H H 1 8.87 0.01 . 1 . . . . 2 ARG H . 25366 1 14 . 1 1 2 2 ARG HA H 1 4.31 0.01 . 1 . . . . 2 ARG HA . 25366 1 15 . 1 1 2 2 ARG HB2 H 1 1.68 0.01 . 2 . . . . 2 ARG HB2 . 25366 1 16 . 1 1 2 2 ARG HB3 H 1 1.68 0.01 . 2 . . . . 2 ARG HB3 . 25366 1 17 . 1 1 2 2 ARG HD2 H 1 3.11 0.01 . 2 . . . . 2 ARG HD2 . 25366 1 18 . 1 1 2 2 ARG HD3 H 1 3.11 0.01 . 2 . . . . 2 ARG HD3 . 25366 1 19 . 1 1 2 2 ARG HE H 1 7.34 0.01 . 1 . . . . 2 ARG HE . 25366 1 20 . 1 1 2 2 ARG HG2 H 1 1.47 0.01 . 2 . . . . 2 ARG HG2 . 25366 1 21 . 1 1 2 2 ARG HG3 H 1 1.56 0.01 . 2 . . . . 2 ARG HG3 . 25366 1 22 . 1 1 2 2 ARG CB C 13 30.5 0.1 . 1 . . . . 2 ARG CB . 25366 1 23 . 1 1 2 2 ARG CD C 13 43 0.1 . 1 . . . . 2 ARG CD . 25366 1 24 . 1 1 2 2 ARG CG C 13 26.6 0.1 . 1 . . . . 2 ARG CG . 25366 1 25 . 1 1 3 3 PHE H H 1 8.59 0.01 . 1 . . . . 3 PHE H . 25366 1 26 . 1 1 3 3 PHE HA H 1 4.52 0.01 . 1 . . . . 3 PHE HA . 25366 1 27 . 1 1 3 3 PHE HB2 H 1 3.13 0.01 . 2 . . . . 3 PHE HB2 . 25366 1 28 . 1 1 3 3 PHE HB3 H 1 3.13 0.01 . 2 . . . . 3 PHE HB3 . 25366 1 29 . 1 1 3 3 PHE HD1 H 1 7.24 0.01 . 3 . . . . 3 PHE HD1 . 25366 1 30 . 1 1 3 3 PHE HD2 H 1 7.24 0.01 . 3 . . . . 3 PHE HD2 . 25366 1 31 . 1 1 3 3 PHE CB C 13 38.8 0.1 . 1 . . . . 3 PHE CB . 25366 1 32 . 1 1 4 4 LYS H H 1 8.25 0.01 . 1 . . . . 4 LYS H . 25366 1 33 . 1 1 4 4 LYS HA H 1 4.09 0.01 . 1 . . . . 4 LYS HA . 25366 1 34 . 1 1 4 4 LYS HB2 H 1 1.79 0.01 . 2 . . . . 4 LYS HB2 . 25366 1 35 . 1 1 4 4 LYS HB3 H 1 1.79 0.01 . 2 . . . . 4 LYS HB3 . 25366 1 36 . 1 1 4 4 LYS HD2 H 1 1.7 0.01 . 2 . . . . 4 LYS HD2 . 25366 1 37 . 1 1 4 4 LYS HD3 H 1 1.7 0.01 . 2 . . . . 4 LYS HD3 . 25366 1 38 . 1 1 4 4 LYS HE2 H 1 2.93 0.01 . 2 . . . . 4 LYS HE2 . 25366 1 39 . 1 1 4 4 LYS HE3 H 1 2.93 0.01 . 2 . . . . 4 LYS HE3 . 25366 1 40 . 1 1 4 4 LYS HG2 H 1 1.39 0.01 . 2 . . . . 4 LYS HG2 . 25366 1 41 . 1 1 4 4 LYS HG3 H 1 1.45 0.01 . 2 . . . . 4 LYS HG3 . 25366 1 42 . 1 1 4 4 LYS CD C 13 28.6 0.1 . 1 . . . . 4 LYS CD . 25366 1 43 . 1 1 4 4 LYS CE C 13 41.5 0.1 . 1 . . . . 4 LYS CE . 25366 1 44 . 1 1 4 4 LYS CG C 13 23.8 0.1 . 1 . . . . 4 LYS CG . 25366 1 45 . 1 1 5 5 LYS H H 1 8.23 0.01 . 1 . . . . 5 LYS H . 25366 1 46 . 1 1 5 5 LYS HA H 1 4.09 0.01 . 1 . . . . 5 LYS HA . 25366 1 47 . 1 1 5 5 LYS HB2 H 1 1.75 0.01 . 2 . . . . 5 LYS HB2 . 25366 1 48 . 1 1 5 5 LYS HB3 H 1 1.75 0.01 . 2 . . . . 5 LYS HB3 . 25366 1 49 . 1 1 5 5 LYS HD2 H 1 1.68 0.01 . 2 . . . . 5 LYS HD2 . 25366 1 50 . 1 1 5 5 LYS HD3 H 1 1.68 0.01 . 2 . . . . 5 LYS HD3 . 25366 1 51 . 1 1 5 5 LYS HE2 H 1 2.94 0.01 . 2 . . . . 5 LYS HE2 . 25366 1 52 . 1 1 5 5 LYS HE3 H 1 2.94 0.01 . 2 . . . . 5 LYS HE3 . 25366 1 53 . 1 1 5 5 LYS HG2 H 1 1.28 0.01 . 2 . . . . 5 LYS HG2 . 25366 1 54 . 1 1 5 5 LYS HG3 H 1 1.36 0.01 . 2 . . . . 5 LYS HG3 . 25366 1 55 . 1 1 5 5 LYS CD C 13 28.8 0.1 . 1 . . . . 5 LYS CD . 25366 1 56 . 1 1 5 5 LYS CE C 13 41.6 0.1 . 1 . . . . 5 LYS CE . 25366 1 57 . 1 1 5 5 LYS CG C 13 24.5 0.1 . 1 . . . . 5 LYS CG . 25366 1 58 . 1 1 6 6 PHE H H 1 8.11 0.01 . 1 . . . . 6 PHE H . 25366 1 59 . 1 1 6 6 PHE HA H 1 4.43 0.01 . 1 . . . . 6 PHE HA . 25366 1 60 . 1 1 6 6 PHE HB2 H 1 3.03 0.01 . 2 . . . . 6 PHE HB2 . 25366 1 61 . 1 1 6 6 PHE HB3 H 1 3.1 0.01 . 2 . . . . 6 PHE HB3 . 25366 1 62 . 1 1 6 6 PHE HD1 H 1 7.12 0.01 . 3 . . . . 6 PHE HD1 . 25366 1 63 . 1 1 6 6 PHE HD2 H 1 7.12 0.01 . 3 . . . . 6 PHE HD2 . 25366 1 64 . 1 1 6 6 PHE HE1 H 1 7.24 0.01 . 3 . . . . 6 PHE HE1 . 25366 1 65 . 1 1 6 6 PHE HE2 H 1 7.24 0.01 . 3 . . . . 6 PHE HE2 . 25366 1 66 . 1 1 6 6 PHE HZ H 1 7.2 0.01 . 1 . . . . 6 PHE HZ . 25366 1 67 . 1 1 6 6 PHE CB C 13 38.9 0.1 . 1 . . . . 6 PHE CB . 25366 1 68 . 1 1 7 7 PHE H H 1 8.34 0.01 . 1 . . . . 7 PHE H . 25366 1 69 . 1 1 7 7 PHE HA H 1 4.31 0.01 . 1 . . . . 7 PHE HA . 25366 1 70 . 1 1 7 7 PHE HB2 H 1 3.02 0.01 . 2 . . . . 7 PHE HB2 . 25366 1 71 . 1 1 7 7 PHE HB3 H 1 3.12 0.01 . 2 . . . . 7 PHE HB3 . 25366 1 72 . 1 1 7 7 PHE HD1 H 1 7.24 0.01 . 3 . . . . 7 PHE HD1 . 25366 1 73 . 1 1 7 7 PHE HD2 H 1 7.24 0.01 . 3 . . . . 7 PHE HD2 . 25366 1 74 . 1 1 7 7 PHE HE1 H 1 7.32 0.01 . 3 . . . . 7 PHE HE1 . 25366 1 75 . 1 1 7 7 PHE HE2 H 1 7.32 0.01 . 3 . . . . 7 PHE HE2 . 25366 1 76 . 1 1 7 7 PHE CB C 13 39.1 0.1 . 1 . . . . 7 PHE CB . 25366 1 77 . 1 1 8 8 LYS H H 1 8.12 0.01 . 1 . . . . 8 LYS H . 25366 1 78 . 1 1 8 8 LYS HA H 1 4.02 0.01 . 1 . . . . 8 LYS HA . 25366 1 79 . 1 1 8 8 LYS HB2 H 1 1.81 0.01 . 2 . . . . 8 LYS HB2 . 25366 1 80 . 1 1 8 8 LYS HB3 H 1 1.81 0.01 . 2 . . . . 8 LYS HB3 . 25366 1 81 . 1 1 8 8 LYS HE2 H 1 2.98 0.01 . 2 . . . . 8 LYS HE2 . 25366 1 82 . 1 1 8 8 LYS HE3 H 1 2.98 0.01 . 2 . . . . 8 LYS HE3 . 25366 1 83 . 1 1 8 8 LYS HG2 H 1 1.4 0.01 . 2 . . . . 8 LYS HG2 . 25366 1 84 . 1 1 8 8 LYS HG3 H 1 1.54 0.01 . 2 . . . . 8 LYS HG3 . 25366 1 85 . 1 1 8 8 LYS CG C 13 24.6 0.1 . 1 . . . . 8 LYS CG . 25366 1 86 . 1 1 9 9 LYS H H 1 7.98 0.01 . 1 . . . . 9 LYS H . 25366 1 87 . 1 1 9 9 LYS HA H 1 4.18 0.01 . 1 . . . . 9 LYS HA . 25366 1 88 . 1 1 9 9 LYS HB2 H 1 1.85 0.01 . 2 . . . . 9 LYS HB2 . 25366 1 89 . 1 1 9 9 LYS HB3 H 1 1.85 0.01 . 2 . . . . 9 LYS HB3 . 25366 1 90 . 1 1 9 9 LYS HD2 H 1 1.69 0.01 . 2 . . . . 9 LYS HD2 . 25366 1 91 . 1 1 9 9 LYS HD3 H 1 1.69 0.01 . 2 . . . . 9 LYS HD3 . 25366 1 92 . 1 1 9 9 LYS HG2 H 1 1.4 0.01 . 2 . . . . 9 LYS HG2 . 25366 1 93 . 1 1 9 9 LYS HG3 H 1 1.48 0.01 . 2 . . . . 9 LYS HG3 . 25366 1 94 . 1 1 10 10 VAL H H 1 8.14 0.01 . 1 . . . . 10 VAL H . 25366 1 95 . 1 1 10 10 VAL HA H 1 3.8 0.01 . 1 . . . . 10 VAL HA . 25366 1 96 . 1 1 10 10 VAL HB H 1 2.01 0.01 . 1 . . . . 10 VAL HB . 25366 1 97 . 1 1 10 10 VAL HG11 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 1 98 . 1 1 10 10 VAL HG12 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 1 99 . 1 1 10 10 VAL HG13 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 1 100 . 1 1 10 10 VAL HG21 H 1 0.79 0.01 . 2 . . . . 10 VAL HG2 . 25366 1 101 . 1 1 10 10 VAL HG22 H 1 0.79 0.01 . 2 . . . . 10 VAL HG2 . 25366 1 102 . 1 1 10 10 VAL HG23 H 1 0.79 0.01 . 2 . . . . 10 VAL HG2 . 25366 1 103 . 1 1 10 10 VAL CB C 13 31.9 0.1 . 1 . . . . 10 VAL CB . 25366 1 104 . 1 1 10 10 VAL CG1 C 13 21 0.1 . 1 . . . . 10 VAL CG1 . 25366 1 105 . 1 1 10 10 VAL CG2 C 13 21.1 0.1 . 1 . . . . 10 VAL CG2 . 25366 1 106 . 1 1 11 11 LYS H H 1 8.31 0.01 . 1 . . . . 11 LYS H . 25366 1 107 . 1 1 11 11 LYS HA H 1 4.04 0.01 . 1 . . . . 11 LYS HA . 25366 1 108 . 1 1 11 11 LYS HB2 H 1 1.79 0.01 . 2 . . . . 11 LYS HB2 . 25366 1 109 . 1 1 11 11 LYS HB3 H 1 1.69 0.01 . 2 . . . . 11 LYS HB3 . 25366 1 110 . 1 1 11 11 LYS HD2 H 1 1.66 0.01 . 2 . . . . 11 LYS HD2 . 25366 1 111 . 1 1 11 11 LYS HD3 H 1 1.66 0.01 . 2 . . . . 11 LYS HD3 . 25366 1 112 . 1 1 11 11 LYS HE2 H 1 2.92 0.01 . 2 . . . . 11 LYS HE2 . 25366 1 113 . 1 1 11 11 LYS HE3 H 1 2.92 0.01 . 2 . . . . 11 LYS HE3 . 25366 1 114 . 1 1 11 11 LYS HG2 H 1 1.37 0.01 . 2 . . . . 11 LYS HG2 . 25366 1 115 . 1 1 11 11 LYS HG3 H 1 1.37 0.01 . 2 . . . . 11 LYS HG3 . 25366 1 116 . 1 1 11 11 LYS CB C 13 32.3 0.1 . 1 . . . . 11 LYS CB . 25366 1 117 . 1 1 11 11 LYS CD C 13 28.8 0.1 . 1 . . . . 11 LYS CD . 25366 1 118 . 1 1 11 11 LYS CE C 13 41.5 0.1 . 1 . . . . 11 LYS CE . 25366 1 119 . 1 1 11 11 LYS CG C 13 23.6 0.1 . 1 . . . . 11 LYS CG . 25366 1 120 . 1 1 12 12 LYS H H 1 8.08 0.01 . 1 . . . . 12 LYS H . 25366 1 121 . 1 1 12 12 LYS HA H 1 4.2 0.01 . 1 . . . . 12 LYS HA . 25366 1 122 . 1 1 12 12 LYS HB2 H 1 1.85 0.01 . 2 . . . . 12 LYS HB2 . 25366 1 123 . 1 1 12 12 LYS HB3 H 1 1.85 0.01 . 2 . . . . 12 LYS HB3 . 25366 1 124 . 1 1 12 12 LYS HD2 H 1 1.68 0.01 . 2 . . . . 12 LYS HD2 . 25366 1 125 . 1 1 12 12 LYS HD3 H 1 1.68 0.01 . 2 . . . . 12 LYS HD3 . 25366 1 126 . 1 1 12 12 LYS HE2 H 1 2.96 0.01 . 2 . . . . 12 LYS HE2 . 25366 1 127 . 1 1 12 12 LYS HE3 H 1 2.96 0.01 . 2 . . . . 12 LYS HE3 . 25366 1 128 . 1 1 12 12 LYS HG2 H 1 1.47 0.01 . 2 . . . . 12 LYS HG2 . 25366 1 129 . 1 1 12 12 LYS HG3 H 1 1.47 0.01 . 2 . . . . 12 LYS HG3 . 25366 1 130 . 1 1 12 12 LYS CD C 13 28.6 0.1 . 1 . . . . 12 LYS CD . 25366 1 131 . 1 1 12 12 LYS CE C 13 41.4 0.1 . 1 . . . . 12 LYS CE . 25366 1 132 . 1 1 12 12 LYS CG C 13 24.4 0.1 . 1 . . . . 12 LYS CG . 25366 1 133 . 1 1 13 13 SER H H 1 8.14 0.01 . 1 . . . . 13 SER H . 25366 1 134 . 1 1 13 13 SER HA H 1 4.4 0.01 . 1 . . . . 13 SER HA . 25366 1 135 . 1 1 13 13 SER HB2 H 1 3.88 0.01 . 2 . . . . 13 SER HB2 . 25366 1 136 . 1 1 13 13 SER HB3 H 1 3.88 0.01 . 2 . . . . 13 SER HB3 . 25366 1 137 . 1 1 13 13 SER CB C 13 63.4 0.1 . 1 . . . . 13 SER CB . 25366 1 138 . 1 1 14 14 VAL H H 1 7.96 0.01 . 1 . . . . 14 VAL H . 25366 1 139 . 1 1 14 14 VAL HA H 1 4.1 0.01 . 1 . . . . 14 VAL HA . 25366 1 140 . 1 1 14 14 VAL HB H 1 2.13 0.01 . 1 . . . . 14 VAL HB . 25366 1 141 . 1 1 14 14 VAL HG11 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 1 142 . 1 1 14 14 VAL HG12 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 1 143 . 1 1 14 14 VAL HG13 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 1 144 . 1 1 14 14 VAL HG21 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 1 145 . 1 1 14 14 VAL HG22 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 1 146 . 1 1 14 14 VAL HG23 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 1 147 . 1 1 14 14 VAL CA C 13 61.9 0.1 . 1 . . . . 14 VAL CA . 25366 1 148 . 1 1 14 14 VAL CB C 13 32 0.1 . 1 . . . . 14 VAL CB . 25366 1 149 . 1 1 14 14 VAL CG1 C 13 20 0.1 . 1 . . . . 14 VAL CG1 . 25366 1 150 . 1 1 14 14 VAL CG2 C 13 20.9 0.1 . 1 . . . . 14 VAL CG2 . 25366 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25366 _Assigned_chem_shift_list.ID 2 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Chemical shifts in 30 mM DPC-d38 in D2O at 298K' _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 7 '2D 1H-1H COSY' 2 $sample_2 isotropic 25366 2 8 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 25366 2 9 '2D 1H-1H NOESY' 2 $sample_2 isotropic 25366 2 10 '2D 1H-13C HSQC aliphatic' 2 $sample_2 isotropic 25366 2 11 '2D 1H-13C HSQC aromatic' 2 $sample_2 isotropic 25366 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 $SPARKY . . 25366 2 2 $TOPSPIN . . 25366 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4.01 0.01 . 1 . . . . 1 LYS HA . 25366 2 2 . 1 1 1 1 LYS HB2 H 1 1.9 0.01 . 2 . . . . 1 LYS HB2 . 25366 2 3 . 1 1 1 1 LYS HB3 H 1 1.9 0.01 . 2 . . . . 1 LYS HB3 . 25366 2 4 . 1 1 1 1 LYS HD2 H 1 1.65 0.01 . 2 . . . . 1 LYS HD2 . 25366 2 5 . 1 1 1 1 LYS HD3 H 1 1.65 0.01 . 2 . . . . 1 LYS HD3 . 25366 2 6 . 1 1 1 1 LYS HE2 H 1 2.97 0.01 . 2 . . . . 1 LYS HE2 . 25366 2 7 . 1 1 1 1 LYS HE3 H 1 2.97 0.01 . 2 . . . . 1 LYS HE3 . 25366 2 8 . 1 1 1 1 LYS HG2 H 1 1.46 0.01 . 2 . . . . 1 LYS HG2 . 25366 2 9 . 1 1 1 1 LYS HG3 H 1 1.46 0.01 . 2 . . . . 1 LYS HG3 . 25366 2 10 . 1 1 1 1 LYS CA C 13 55.3 0.1 . 1 . . . . 1 LYS CA . 25366 2 11 . 1 1 1 1 LYS CB C 13 32.5 0.1 . 1 . . . . 1 LYS CB . 25366 2 12 . 1 1 1 1 LYS CD C 13 28.7 0.1 . 1 . . . . 1 LYS CD . 25366 2 13 . 1 1 1 1 LYS CE C 13 41.3 0.1 . 1 . . . . 1 LYS CE . 25366 2 14 . 1 1 1 1 LYS CG C 13 23.9 0.1 . 1 . . . . 1 LYS CG . 25366 2 15 . 1 1 2 2 ARG HA H 1 4.3 0.01 . 1 . . . . 2 ARG HA . 25366 2 16 . 1 1 2 2 ARG HB2 H 1 1.66 0.01 . 2 . . . . 2 ARG HB2 . 25366 2 17 . 1 1 2 2 ARG HB3 H 1 1.66 0.01 . 2 . . . . 2 ARG HB3 . 25366 2 18 . 1 1 2 2 ARG HD2 H 1 3.09 0.01 . 2 . . . . 2 ARG HD2 . 25366 2 19 . 1 1 2 2 ARG HD3 H 1 3.09 0.01 . 2 . . . . 2 ARG HD3 . 25366 2 20 . 1 1 2 2 ARG HG2 H 1 1.46 0.01 . 2 . . . . 2 ARG HG2 . 25366 2 21 . 1 1 2 2 ARG HG3 H 1 1.54 0.01 . 2 . . . . 2 ARG HG3 . 25366 2 22 . 1 1 2 2 ARG CA C 13 56.3 0.1 . 1 . . . . 2 ARG CA . 25366 2 23 . 1 1 2 2 ARG CB C 13 30.4 0.1 . 1 . . . . 2 ARG CB . 25366 2 24 . 1 1 2 2 ARG CD C 13 42.9 0.1 . 1 . . . . 2 ARG CD . 25366 2 25 . 1 1 2 2 ARG CG C 13 26.6 0.1 . 1 . . . . 2 ARG CG . 25366 2 26 . 1 1 3 3 PHE HA H 1 4.5 0.01 . 1 . . . . 3 PHE HA . 25366 2 27 . 1 1 3 3 PHE HB2 H 1 3.15 0.01 . 2 . . . . 3 PHE HB2 . 25366 2 28 . 1 1 3 3 PHE HB3 H 1 3.15 0.01 . 2 . . . . 3 PHE HB3 . 25366 2 29 . 1 1 3 3 PHE HD1 H 1 7.24 0.01 . 3 . . . . 3 PHE HD1 . 25366 2 30 . 1 1 3 3 PHE HD2 H 1 7.24 0.01 . 3 . . . . 3 PHE HD2 . 25366 2 31 . 1 1 3 3 PHE HE1 H 1 7.27 0.01 . 3 . . . . 3 PHE HE1 . 25366 2 32 . 1 1 3 3 PHE HE2 H 1 7.27 0.01 . 3 . . . . 3 PHE HE2 . 25366 2 33 . 1 1 3 3 PHE CA C 13 58.8 0.1 . 1 . . . . 3 PHE CA . 25366 2 34 . 1 1 3 3 PHE CB C 13 38.5 0.1 . 1 . . . . 3 PHE CB . 25366 2 35 . 1 1 3 3 PHE CD1 C 13 131.9 0.1 . 1 . . . . 3 PHE CD1 . 25366 2 36 . 1 1 3 3 PHE CE1 C 13 131.4 0.1 . 1 . . . . 3 PHE CE1 . 25366 2 37 . 1 1 4 4 LYS HA H 1 4.06 0.01 . 1 . . . . 4 LYS HA . 25366 2 38 . 1 1 4 4 LYS HB2 H 1 1.82 0.01 . 2 . . . . 4 LYS HB2 . 25366 2 39 . 1 1 4 4 LYS HB3 H 1 1.82 0.01 . 2 . . . . 4 LYS HB3 . 25366 2 40 . 1 1 4 4 LYS HD2 H 1 1.7 0.01 . 2 . . . . 4 LYS HD2 . 25366 2 41 . 1 1 4 4 LYS HD3 H 1 1.7 0.01 . 2 . . . . 4 LYS HD3 . 25366 2 42 . 1 1 4 4 LYS HG2 H 1 1.38 0.01 . 2 . . . . 4 LYS HG2 . 25366 2 43 . 1 1 4 4 LYS HG3 H 1 1.48 0.01 . 2 . . . . 4 LYS HG3 . 25366 2 44 . 1 1 4 4 LYS CA C 13 57.8 0.1 . 1 . . . . 4 LYS CA . 25366 2 45 . 1 1 4 4 LYS CB C 13 32.5 0.1 . 1 . . . . 4 LYS CB . 25366 2 46 . 1 1 4 4 LYS CD C 13 28.6 0.1 . 1 . . . . 4 LYS CD . 25366 2 47 . 1 1 4 4 LYS CG C 13 24.8 0.1 . 1 . . . . 4 LYS CG . 25366 2 48 . 1 1 5 5 LYS HA H 1 4.08 0.01 . 1 . . . . 5 LYS HA . 25366 2 49 . 1 1 5 5 LYS HB2 H 1 1.78 0.01 . 2 . . . . 5 LYS HB2 . 25366 2 50 . 1 1 5 5 LYS HB3 H 1 1.78 0.01 . 2 . . . . 5 LYS HB3 . 25366 2 51 . 1 1 5 5 LYS HD2 H 1 1.68 0.01 . 2 . . . . 5 LYS HD2 . 25366 2 52 . 1 1 5 5 LYS HD3 H 1 1.68 0.01 . 2 . . . . 5 LYS HD3 . 25366 2 53 . 1 1 5 5 LYS HE2 H 1 2.93 0.01 . 2 . . . . 5 LYS HE2 . 25366 2 54 . 1 1 5 5 LYS HE3 H 1 2.93 0.01 . 2 . . . . 5 LYS HE3 . 25366 2 55 . 1 1 5 5 LYS HG2 H 1 1.29 0.01 . 2 . . . . 5 LYS HG2 . 25366 2 56 . 1 1 5 5 LYS HG3 H 1 1.37 0.01 . 2 . . . . 5 LYS HG3 . 25366 2 57 . 1 1 5 5 LYS CA C 13 57.7 0.1 . 1 . . . . 5 LYS CA . 25366 2 58 . 1 1 5 5 LYS CB C 13 32 0.1 . 1 . . . . 5 LYS CB . 25366 2 59 . 1 1 5 5 LYS CG C 13 24.6 0.1 . 1 . . . . 5 LYS CG . 25366 2 60 . 1 1 6 6 PHE HA H 1 4.4 0.01 . 1 . . . . 6 PHE HA . 25366 2 61 . 1 1 6 6 PHE HB2 H 1 3.04 0.01 . 2 . . . . 6 PHE HB2 . 25366 2 62 . 1 1 6 6 PHE HB3 H 1 3.15 0.01 . 2 . . . . 6 PHE HB3 . 25366 2 63 . 1 1 6 6 PHE HD1 H 1 7.1 0.01 . 3 . . . . 6 PHE HD1 . 25366 2 64 . 1 1 6 6 PHE HD2 H 1 7.1 0.01 . 3 . . . . 6 PHE HD2 . 25366 2 65 . 1 1 6 6 PHE HE1 H 1 7.22 0.01 . 3 . . . . 6 PHE HE1 . 25366 2 66 . 1 1 6 6 PHE HE2 H 1 7.22 0.01 . 3 . . . . 6 PHE HE2 . 25366 2 67 . 1 1 6 6 PHE HZ H 1 7.18 0.01 . 1 . . . . 6 PHE HZ . 25366 2 68 . 1 1 6 6 PHE CA C 13 59.1 0.1 . 1 . . . . 6 PHE CA . 25366 2 69 . 1 1 6 6 PHE CB C 13 38.7 0.1 . 1 . . . . 6 PHE CB . 25366 2 70 . 1 1 6 6 PHE CD1 C 13 131.9 0.1 . 1 . . . . 6 PHE CD1 . 25366 2 71 . 1 1 6 6 PHE CE1 C 13 131.4 0.1 . 1 . . . . 6 PHE CE1 . 25366 2 72 . 1 1 6 6 PHE CZ C 13 129.7 0.1 . 1 . . . . 6 PHE CZ . 25366 2 73 . 1 1 7 7 PHE HA H 1 4.26 0.01 . 1 . . . . 7 PHE HA . 25366 2 74 . 1 1 7 7 PHE HB2 H 1 3.05 0.01 . 2 . . . . 7 PHE HB2 . 25366 2 75 . 1 1 7 7 PHE HB3 H 1 3.15 0.01 . 2 . . . . 7 PHE HB3 . 25366 2 76 . 1 1 7 7 PHE HD1 H 1 7.24 0.01 . 3 . . . . 7 PHE HD1 . 25366 2 77 . 1 1 7 7 PHE HD2 H 1 7.24 0.01 . 3 . . . . 7 PHE HD2 . 25366 2 78 . 1 1 7 7 PHE HE1 H 1 7.32 0.01 . 3 . . . . 7 PHE HE1 . 25366 2 79 . 1 1 7 7 PHE HE2 H 1 7.32 0.01 . 3 . . . . 7 PHE HE2 . 25366 2 80 . 1 1 7 7 PHE HZ H 1 7.26 0.01 . 1 . . . . 7 PHE HZ . 25366 2 81 . 1 1 7 7 PHE CA C 13 59.1 0.1 . 1 . . . . 7 PHE CA . 25366 2 82 . 1 1 7 7 PHE CB C 13 38.8 0.1 . 1 . . . . 7 PHE CB . 25366 2 83 . 1 1 7 7 PHE CD1 C 13 132 0.1 . 1 . . . . 7 PHE CD1 . 25366 2 84 . 1 1 7 7 PHE CE1 C 13 131.4 0.1 . 1 . . . . 7 PHE CE1 . 25366 2 85 . 1 1 7 7 PHE CZ C 13 129.8 0.1 . 1 . . . . 7 PHE CZ . 25366 2 86 . 1 1 8 8 LYS HA H 1 3.99 0.01 . 1 . . . . 8 LYS HA . 25366 2 87 . 1 1 8 8 LYS HB2 H 1 1.84 0.01 . 2 . . . . 8 LYS HB2 . 25366 2 88 . 1 1 8 8 LYS HB3 H 1 1.84 0.01 . 2 . . . . 8 LYS HB3 . 25366 2 89 . 1 1 8 8 LYS HE2 H 1 2.98 0.01 . 2 . . . . 8 LYS HE2 . 25366 2 90 . 1 1 8 8 LYS HE3 H 1 2.98 0.01 . 2 . . . . 8 LYS HE3 . 25366 2 91 . 1 1 8 8 LYS HG2 H 1 1.43 0.01 . 2 . . . . 8 LYS HG2 . 25366 2 92 . 1 1 8 8 LYS HG3 H 1 1.58 0.01 . 2 . . . . 8 LYS HG3 . 25366 2 93 . 1 1 8 8 LYS CA C 13 57.9 0.1 . 1 . . . . 8 LYS CA . 25366 2 94 . 1 1 8 8 LYS CB C 13 32.2 0.1 . 1 . . . . 8 LYS CB . 25366 2 95 . 1 1 8 8 LYS CG C 13 24.8 0.1 . 1 . . . . 8 LYS CG . 25366 2 96 . 1 1 9 9 LYS HA H 1 4.16 0.01 . 1 . . . . 9 LYS HA . 25366 2 97 . 1 1 9 9 LYS HB2 H 1 1.87 0.01 . 2 . . . . 9 LYS HB2 . 25366 2 98 . 1 1 9 9 LYS HB3 H 1 1.87 0.01 . 2 . . . . 9 LYS HB3 . 25366 2 99 . 1 1 9 9 LYS HD2 H 1 1.7 0.01 . 2 . . . . 9 LYS HD2 . 25366 2 100 . 1 1 9 9 LYS HD3 H 1 1.7 0.01 . 2 . . . . 9 LYS HD3 . 25366 2 101 . 1 1 9 9 LYS HE2 H 1 2.94 0.01 . 2 . . . . 9 LYS HE2 . 25366 2 102 . 1 1 9 9 LYS HE3 H 1 2.94 0.01 . 2 . . . . 9 LYS HE3 . 25366 2 103 . 1 1 9 9 LYS HG2 H 1 1.4 0.01 . 2 . . . . 9 LYS HG2 . 25366 2 104 . 1 1 9 9 LYS HG3 H 1 1.49 0.01 . 2 . . . . 9 LYS HG3 . 25366 2 105 . 1 1 9 9 LYS CA C 13 57.3 0.1 . 1 . . . . 9 LYS CA . 25366 2 106 . 1 1 9 9 LYS CB C 13 32 0.1 . 1 . . . . 9 LYS CB . 25366 2 107 . 1 1 9 9 LYS CG C 13 24.6 0.1 . 1 . . . . 9 LYS CG . 25366 2 108 . 1 1 10 10 VAL HA H 1 3.73 0.01 . 1 . . . . 10 VAL HA . 25366 2 109 . 1 1 10 10 VAL HB H 1 2.01 0.01 . 1 . . . . 10 VAL HB . 25366 2 110 . 1 1 10 10 VAL HG11 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 2 111 . 1 1 10 10 VAL HG12 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 2 112 . 1 1 10 10 VAL HG13 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 2 113 . 1 1 10 10 VAL HG21 H 1 0.76 0.01 . 2 . . . . 10 VAL HG2 . 25366 2 114 . 1 1 10 10 VAL HG22 H 1 0.76 0.01 . 2 . . . . 10 VAL HG2 . 25366 2 115 . 1 1 10 10 VAL HG23 H 1 0.76 0.01 . 2 . . . . 10 VAL HG2 . 25366 2 116 . 1 1 10 10 VAL CB C 13 31.6 0.1 . 1 . . . . 10 VAL CB . 25366 2 117 . 1 1 10 10 VAL CG1 C 13 21.1 0.1 . 1 . . . . 10 VAL CG1 . 25366 2 118 . 1 1 10 10 VAL CG2 C 13 21.4 0.1 . 1 . . . . 10 VAL CG2 . 25366 2 119 . 1 1 11 11 LYS HA H 1 3.98 0.01 . 1 . . . . 11 LYS HA . 25366 2 120 . 1 1 11 11 LYS HB2 H 1 1.79 0.01 . 2 . . . . 11 LYS HB2 . 25366 2 121 . 1 1 11 11 LYS HB3 H 1 1.67 0.01 . 2 . . . . 11 LYS HB3 . 25366 2 122 . 1 1 11 11 LYS HE2 H 1 2.91 0.01 . 2 . . . . 11 LYS HE2 . 25366 2 123 . 1 1 11 11 LYS HE3 H 1 2.91 0.01 . 2 . . . . 11 LYS HE3 . 25366 2 124 . 1 1 11 11 LYS HG2 H 1 1.36 0.01 . 2 . . . . 11 LYS HG2 . 25366 2 125 . 1 1 11 11 LYS HG3 H 1 1.36 0.01 . 2 . . . . 11 LYS HG3 . 25366 2 126 . 1 1 11 11 LYS CA C 13 57.8 0.1 . 1 . . . . 11 LYS CA . 25366 2 127 . 1 1 11 11 LYS CB C 13 32.1 0.1 . 1 . . . . 11 LYS CB . 25366 2 128 . 1 1 11 11 LYS CE C 13 41.2 0.1 . 1 . . . . 11 LYS CE . 25366 2 129 . 1 1 11 11 LYS CG C 13 23.6 0.1 . 1 . . . . 11 LYS CG . 25366 2 130 . 1 1 12 12 LYS HA H 1 4.17 0.01 . 1 . . . . 12 LYS HA . 25366 2 131 . 1 1 12 12 LYS HB2 H 1 1.86 0.01 . 2 . . . . 12 LYS HB2 . 25366 2 132 . 1 1 12 12 LYS HB3 H 1 1.86 0.01 . 2 . . . . 12 LYS HB3 . 25366 2 133 . 1 1 12 12 LYS HD2 H 1 1.69 0.01 . 2 . . . . 12 LYS HD2 . 25366 2 134 . 1 1 12 12 LYS HD3 H 1 1.69 0.01 . 2 . . . . 12 LYS HD3 . 25366 2 135 . 1 1 12 12 LYS HE2 H 1 2.97 0.01 . 2 . . . . 12 LYS HE2 . 25366 2 136 . 1 1 12 12 LYS HE3 H 1 2.97 0.01 . 2 . . . . 12 LYS HE3 . 25366 2 137 . 1 1 12 12 LYS HG2 H 1 1.48 0.01 . 2 . . . . 12 LYS HG2 . 25366 2 138 . 1 1 12 12 LYS HG3 H 1 1.48 0.01 . 2 . . . . 12 LYS HG3 . 25366 2 139 . 1 1 12 12 LYS CA C 13 56.9 0.1 . 1 . . . . 12 LYS CA . 25366 2 140 . 1 1 12 12 LYS CB C 13 32.5 0.1 . 1 . . . . 12 LYS CB . 25366 2 141 . 1 1 12 12 LYS CG C 13 24.3 0.1 . 1 . . . . 12 LYS CG . 25366 2 142 . 1 1 13 13 SER HA H 1 4.38 0.01 . 1 . . . . 13 SER HA . 25366 2 143 . 1 1 13 13 SER HB2 H 1 3.86 0.01 . 2 . . . . 13 SER HB2 . 25366 2 144 . 1 1 13 13 SER HB3 H 1 3.9 0.01 . 2 . . . . 13 SER HB3 . 25366 2 145 . 1 1 13 13 SER CA C 13 59.7 0.1 . 1 . . . . 13 SER CA . 25366 2 146 . 1 1 13 13 SER CB C 13 63.2 0.1 . 1 . . . . 13 SER CB . 25366 2 147 . 1 1 14 14 VAL HA H 1 4.09 0.01 . 1 . . . . 14 VAL HA . 25366 2 148 . 1 1 14 14 VAL HB H 1 2.15 0.01 . 1 . . . . 14 VAL HB . 25366 2 149 . 1 1 14 14 VAL HG11 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 2 150 . 1 1 14 14 VAL HG12 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 2 151 . 1 1 14 14 VAL HG13 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 2 152 . 1 1 14 14 VAL HG21 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 2 153 . 1 1 14 14 VAL HG22 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 2 154 . 1 1 14 14 VAL HG23 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 2 155 . 1 1 14 14 VAL CA C 13 61.9 0.1 . 1 . . . . 14 VAL CA . 25366 2 156 . 1 1 14 14 VAL CB C 13 31.9 0.1 . 1 . . . . 14 VAL CB . 25366 2 157 . 1 1 14 14 VAL CG1 C 13 20.1 0.1 . 1 . . . . 14 VAL CG1 . 25366 2 158 . 1 1 14 14 VAL CG2 C 13 21 0.1 . 1 . . . . 14 VAL CG2 . 25366 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 25366 _Assigned_chem_shift_list.ID 3 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 'Chemical shifts in 30 mM DPC-d38 in H2O/D2O 9:1 v/v at 308K' _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 4 '2D 1H-1H COSY' 1 $sample_1 isotropic 25366 3 5 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 25366 3 6 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25366 3 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 $SPARKY . . 25366 3 2 $TOPSPIN . . 25366 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4.00 0.01 . 1 . . . . 1 LYS HA . 25366 3 2 . 1 1 1 1 LYS HB2 H 1 1.86 0.01 . 2 . . . . 1 LYS HB2 . 25366 3 3 . 1 1 1 1 LYS HB3 H 1 1.86 0.01 . 2 . . . . 1 LYS HB3 . 25366 3 4 . 1 1 1 1 LYS HG2 H 1 1.42 0.01 . 2 . . . . 1 LYS HG2 . 25366 3 5 . 1 1 1 1 LYS HG3 H 1 1.42 0.01 . 2 . . . . 1 LYS HG3 . 25366 3 6 . 1 1 2 2 ARG HA H 1 4.32 0.01 . 1 . . . . 2 ARG HA . 25366 3 7 . 1 1 2 2 ARG HB2 H 1 1.69 0.01 . 2 . . . . 2 ARG HB2 . 25366 3 8 . 1 1 2 2 ARG HB3 H 1 1.69 0.01 . 2 . . . . 2 ARG HB3 . 25366 3 9 . 1 1 2 2 ARG HD2 H 1 3.12 0.01 . 2 . . . . 2 ARG HD2 . 25366 3 10 . 1 1 2 2 ARG HD3 H 1 3.12 0.01 . 2 . . . . 2 ARG HD3 . 25366 3 11 . 1 1 2 2 ARG HE H 1 7.29 0.01 . 1 . . . . 2 ARG HE . 25366 3 12 . 1 1 2 2 ARG HG2 H 1 1.49 0.01 . 2 . . . . 2 ARG HG2 . 25366 3 13 . 1 1 2 2 ARG HG3 H 1 1.57 0.01 . 2 . . . . 2 ARG HG3 . 25366 3 14 . 1 1 3 3 PHE H H 1 8.51 0.01 . 1 . . . . 3 PHE H . 25366 3 15 . 1 1 3 3 PHE HA H 1 4.54 0.01 . 1 . . . . 3 PHE HA . 25366 3 16 . 1 1 3 3 PHE HB2 H 1 3.12 0.01 . 2 . . . . 3 PHE HB2 . 25366 3 17 . 1 1 3 3 PHE HB3 H 1 3.12 0.01 . 2 . . . . 3 PHE HB3 . 25366 3 18 . 1 1 3 3 PHE HD1 H 1 7.24 0.01 . 3 . . . . 3 PHE HD1 . 25366 3 19 . 1 1 3 3 PHE HD2 H 1 7.24 0.01 . 3 . . . . 3 PHE HD2 . 25366 3 20 . 1 1 4 4 LYS H H 1 8.19 0.01 . 1 . . . . 4 LYS H . 25366 3 21 . 1 1 4 4 LYS HA H 1 4.11 0.01 . 1 . . . . 4 LYS HA . 25366 3 22 . 1 1 4 4 LYS HB2 H 1 1.78 0.01 . 2 . . . . 4 LYS HB2 . 25366 3 23 . 1 1 4 4 LYS HB3 H 1 1.78 0.01 . 2 . . . . 4 LYS HB3 . 25366 3 24 . 1 1 4 4 LYS HD2 H 1 1.70 0.01 . 2 . . . . 4 LYS HD2 . 25366 3 25 . 1 1 4 4 LYS HD3 H 1 1.70 0.01 . 2 . . . . 4 LYS HD3 . 25366 3 26 . 1 1 4 4 LYS HG2 H 1 1.36 0.01 . 2 . . . . 4 LYS HG2 . 25366 3 27 . 1 1 4 4 LYS HG3 H 1 1.44 0.01 . 2 . . . . 4 LYS HG3 . 25366 3 28 . 1 1 5 5 LYS H H 1 8.15 0.01 . 1 . . . . 5 LYS H . 25366 3 29 . 1 1 5 5 LYS HA H 1 4.11 0.01 . 1 . . . . 5 LYS HA . 25366 3 30 . 1 1 5 5 LYS HB2 H 1 1.73 0.01 . 2 . . . . 5 LYS HB2 . 25366 3 31 . 1 1 5 5 LYS HB3 H 1 1.73 0.01 . 2 . . . . 5 LYS HB3 . 25366 3 32 . 1 1 5 5 LYS HG2 H 1 1.28 0.01 . 2 . . . . 5 LYS HG2 . 25366 3 33 . 1 1 5 5 LYS HG3 H 1 1.35 0.01 . 2 . . . . 5 LYS HG3 . 25366 3 34 . 1 1 6 6 PHE H H 1 8.05 0.01 . 1 . . . . 6 PHE H . 25366 3 35 . 1 1 6 6 PHE HA H 1 4.44 0.01 . 1 . . . . 6 PHE HA . 25366 3 36 . 1 1 6 6 PHE HB2 H 1 3.03 0.01 . 2 . . . . 6 PHE HB2 . 25366 3 37 . 1 1 6 6 PHE HB3 H 1 3.08 0.01 . 2 . . . . 6 PHE HB3 . 25366 3 38 . 1 1 6 6 PHE HD1 H 1 7.12 0.01 . 3 . . . . 6 PHE HD1 . 25366 3 39 . 1 1 6 6 PHE HD2 H 1 7.12 0.01 . 3 . . . . 6 PHE HD2 . 25366 3 40 . 1 1 7 7 PHE H H 1 8.24 0.01 . 1 . . . . 7 PHE H . 25366 3 41 . 1 1 7 7 PHE HA H 1 4.35 0.01 . 1 . . . . 7 PHE HA . 25366 3 42 . 1 1 7 7 PHE HB2 H 1 3.02 0.01 . 2 . . . . 7 PHE HB2 . 25366 3 43 . 1 1 7 7 PHE HB3 H 1 3.12 0.01 . 2 . . . . 7 PHE HB3 . 25366 3 44 . 1 1 7 7 PHE HD1 H 1 7.24 0.01 . 3 . . . . 7 PHE HD1 . 25366 3 45 . 1 1 7 7 PHE HD2 H 1 7.24 0.01 . 3 . . . . 7 PHE HD2 . 25366 3 46 . 1 1 8 8 LYS H H 1 8.07 0.01 . 1 . . . . 8 LYS H . 25366 3 47 . 1 1 8 8 LYS HA H 1 4.06 0.01 . 1 . . . . 8 LYS HA . 25366 3 48 . 1 1 8 8 LYS HB2 H 1 1.81 0.01 . 2 . . . . 8 LYS HB2 . 25366 3 49 . 1 1 8 8 LYS HB3 H 1 1.81 0.01 . 2 . . . . 8 LYS HB3 . 25366 3 50 . 1 1 8 8 LYS HD2 H 1 1.69 0.01 . 2 . . . . 8 LYS HD2 . 25366 3 51 . 1 1 8 8 LYS HD3 H 1 1.69 0.01 . 2 . . . . 8 LYS HD3 . 25366 3 52 . 1 1 8 8 LYS HG2 H 1 1.40 0.01 . 2 . . . . 8 LYS HG2 . 25366 3 53 . 1 1 8 8 LYS HG3 H 1 1.51 0.01 . 2 . . . . 8 LYS HG3 . 25366 3 54 . 1 1 9 9 LYS H H 1 7.97 0.01 . 1 . . . . 9 LYS H . 25366 3 55 . 1 1 9 9 LYS HA H 1 4.20 0.01 . 1 . . . . 9 LYS HA . 25366 3 56 . 1 1 9 9 LYS HB2 H 1 1.83 0.01 . 2 . . . . 9 LYS HB2 . 25366 3 57 . 1 1 9 9 LYS HB3 H 1 1.83 0.01 . 2 . . . . 9 LYS HB3 . 25366 3 58 . 1 1 9 9 LYS HD2 H 1 1.70 0.01 . 2 . . . . 9 LYS HD2 . 25366 3 59 . 1 1 9 9 LYS HD3 H 1 1.70 0.01 . 2 . . . . 9 LYS HD3 . 25366 3 60 . 1 1 9 9 LYS HG2 H 1 1.41 0.01 . 2 . . . . 9 LYS HG2 . 25366 3 61 . 1 1 9 9 LYS HG3 H 1 1.48 0.01 . 2 . . . . 9 LYS HG3 . 25366 3 62 . 1 1 10 10 VAL H H 1 8.07 0.01 . 1 . . . . 10 VAL H . 25366 3 63 . 1 1 10 10 VAL HA H 1 3.85 0.01 . 1 . . . . 10 VAL HA . 25366 3 64 . 1 1 10 10 VAL HB H 1 2.02 0.01 . 1 . . . . 10 VAL HB . 25366 3 65 . 1 1 10 10 VAL HG11 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 3 66 . 1 1 10 10 VAL HG12 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 3 67 . 1 1 10 10 VAL HG13 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 3 68 . 1 1 10 10 VAL HG21 H 1 0.81 0.01 . 2 . . . . 10 VAL HG2 . 25366 3 69 . 1 1 10 10 VAL HG22 H 1 0.81 0.01 . 2 . . . . 10 VAL HG2 . 25366 3 70 . 1 1 10 10 VAL HG23 H 1 0.81 0.01 . 2 . . . . 10 VAL HG2 . 25366 3 71 . 1 1 11 11 LYS H H 1 8.25 0.01 . 1 . . . . 11 LYS H . 25366 3 72 . 1 1 11 11 LYS HA H 1 4.09 0.01 . 1 . . . . 11 LYS HA . 25366 3 73 . 1 1 11 11 LYS HB2 H 1 1.80 0.01 . 2 . . . . 11 LYS HB2 . 25366 3 74 . 1 1 11 11 LYS HB3 H 1 1.69 0.01 . 2 . . . . 11 LYS HB3 . 25366 3 75 . 1 1 11 11 LYS HG2 H 1 1.39 0.01 . 2 . . . . 11 LYS HG2 . 25366 3 76 . 1 1 11 11 LYS HG3 H 1 1.39 0.01 . 2 . . . . 11 LYS HG3 . 25366 3 77 . 1 1 12 12 LYS H H 1 8.05 0.01 . 1 . . . . 12 LYS H . 25366 3 78 . 1 1 12 12 LYS HA H 1 4.23 0.01 . 1 . . . . 12 LYS HA . 25366 3 79 . 1 1 12 12 LYS HB2 H 1 1.84 0.01 . 2 . . . . 12 LYS HB2 . 25366 3 80 . 1 1 12 12 LYS HB3 H 1 1.84 0.01 . 2 . . . . 12 LYS HB3 . 25366 3 81 . 1 1 12 12 LYS HG2 H 1 1.47 0.01 . 2 . . . . 12 LYS HG2 . 25366 3 82 . 1 1 12 12 LYS HG3 H 1 1.47 0.01 . 2 . . . . 12 LYS HG3 . 25366 3 83 . 1 1 13 13 SER H H 1 8.12 0.01 . 1 . . . . 13 SER H . 25366 3 84 . 1 1 13 13 SER HA H 1 4.42 0.01 . 1 . . . . 13 SER HA . 25366 3 85 . 1 1 13 13 SER HB2 H 1 3.87 0.01 . 2 . . . . 13 SER HB2 . 25366 3 86 . 1 1 13 13 SER HB3 H 1 3.87 0.01 . 2 . . . . 13 SER HB3 . 25366 3 87 . 1 1 14 14 VAL H H 1 7.93 0.01 . 1 . . . . 14 VAL H . 25366 3 88 . 1 1 14 14 VAL HA H 1 4.12 0.01 . 1 . . . . 14 VAL HA . 25366 3 89 . 1 1 14 14 VAL HB H 1 2.13 0.01 . 1 . . . . 14 VAL HB . 25366 3 stop_ save_ save_assigned_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 25366 _Assigned_chem_shift_list.ID 4 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Chemical shifts in 30 mM DPC-d38 in D2O at 308K' _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 12 '2D 1H-1H COSY' 2 $sample_2 isotropic 25366 4 13 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 25366 4 14 '2D 1H-1H NOESY' 2 $sample_2 isotropic 25366 4 15 '2D 1H-13C HSQC aliphatic' 2 $sample_2 isotropic 25366 4 16 '2D 1H-13C HSQC aromatic' 2 $sample_2 isotropic 25366 4 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 $SPARKY . . 25366 4 2 $TOPSPIN . . 25366 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4.01 0.01 . 1 . . . . 1 LYS HA . 25366 4 2 . 1 1 1 1 LYS HB2 H 1 1.89 0.01 . 2 . . . . 1 LYS HB2 . 25366 4 3 . 1 1 1 1 LYS HB3 H 1 1.89 0.01 . 2 . . . . 1 LYS HB3 . 25366 4 4 . 1 1 1 1 LYS HD2 H 1 1.65 0.01 . 2 . . . . 1 LYS HD2 . 25366 4 5 . 1 1 1 1 LYS HD3 H 1 1.65 0.01 . 2 . . . . 1 LYS HD3 . 25366 4 6 . 1 1 1 1 LYS HE2 H 1 2.97 0.01 . 2 . . . . 1 LYS HE2 . 25366 4 7 . 1 1 1 1 LYS HE3 H 1 2.97 0.01 . 2 . . . . 1 LYS HE3 . 25366 4 8 . 1 1 1 1 LYS HG2 H 1 1.45 0.01 . 2 . . . . 1 LYS HG2 . 25366 4 9 . 1 1 1 1 LYS HG3 H 1 1.45 0.01 . 2 . . . . 1 LYS HG3 . 25366 4 10 . 1 1 1 1 LYS CA C 13 55.3 0.1 . 1 . . . . 1 LYS CA . 25366 4 11 . 1 1 1 1 LYS CB C 13 32.6 0.1 . 1 . . . . 1 LYS CB . 25366 4 12 . 1 1 1 1 LYS CD C 13 28.6 0.1 . 1 . . . . 1 LYS CD . 25366 4 13 . 1 1 1 1 LYS CE C 13 41.3 0.1 . 1 . . . . 1 LYS CE . 25366 4 14 . 1 1 1 1 LYS CG C 13 23.8 0.1 . 1 . . . . 1 LYS CG . 25366 4 15 . 1 1 2 2 ARG HA H 1 4.31 0.01 . 1 . . . . 2 ARG HA . 25366 4 16 . 1 1 2 2 ARG HB2 H 1 1.67 0.01 . 2 . . . . 2 ARG HB2 . 25366 4 17 . 1 1 2 2 ARG HB3 H 1 1.67 0.01 . 2 . . . . 2 ARG HB3 . 25366 4 18 . 1 1 2 2 ARG HD2 H 1 3.1 0.01 . 2 . . . . 2 ARG HD2 . 25366 4 19 . 1 1 2 2 ARG HD3 H 1 3.1 0.01 . 2 . . . . 2 ARG HD3 . 25366 4 20 . 1 1 2 2 ARG HG2 H 1 1.47 0.01 . 2 . . . . 2 ARG HG2 . 25366 4 21 . 1 1 2 2 ARG HG3 H 1 1.55 0.01 . 2 . . . . 2 ARG HG3 . 25366 4 22 . 1 1 2 2 ARG CA C 13 56.3 0.1 . 1 . . . . 2 ARG CA . 25366 4 23 . 1 1 2 2 ARG CB C 13 30.5 0.1 . 1 . . . . 2 ARG CB . 25366 4 24 . 1 1 2 2 ARG CD C 13 42.9 0.1 . 1 . . . . 2 ARG CD . 25366 4 25 . 1 1 2 2 ARG CG C 13 26.6 0.1 . 1 . . . . 2 ARG CG . 25366 4 26 . 1 1 3 3 PHE HA H 1 4.51 0.01 . 1 . . . . 3 PHE HA . 25366 4 27 . 1 1 3 3 PHE HB2 H 1 3.15 0.01 . 2 . . . . 3 PHE HB2 . 25366 4 28 . 1 1 3 3 PHE HB3 H 1 3.15 0.01 . 2 . . . . 3 PHE HB3 . 25366 4 29 . 1 1 3 3 PHE HD1 H 1 7.24 0.01 . 3 . . . . 3 PHE HD1 . 25366 4 30 . 1 1 3 3 PHE HD2 H 1 7.24 0.01 . 3 . . . . 3 PHE HD2 . 25366 4 31 . 1 1 3 3 PHE HE1 H 1 7.27 0.01 . 3 . . . . 3 PHE HE1 . 25366 4 32 . 1 1 3 3 PHE HE2 H 1 7.27 0.01 . 3 . . . . 3 PHE HE2 . 25366 4 33 . 1 1 3 3 PHE CA C 13 58.5 0.1 . 1 . . . . 3 PHE CA . 25366 4 34 . 1 1 3 3 PHE CB C 13 38.6 0.1 . 1 . . . . 3 PHE CB . 25366 4 35 . 1 1 3 3 PHE CD1 C 13 131.6 0.1 . 1 . . . . 3 PHE CD1 . 25366 4 36 . 1 1 3 3 PHE CE1 C 13 131.2 0.1 . 1 . . . . 3 PHE CE1 . 25366 4 37 . 1 1 4 4 LYS HA H 1 4.07 0.01 . 1 . . . . 4 LYS HA . 25366 4 38 . 1 1 4 4 LYS HB2 H 1 1.8 0.01 . 2 . . . . 4 LYS HB2 . 25366 4 39 . 1 1 4 4 LYS HB3 H 1 1.8 0.01 . 2 . . . . 4 LYS HB3 . 25366 4 40 . 1 1 4 4 LYS HD2 H 1 1.7 0.01 . 2 . . . . 4 LYS HD2 . 25366 4 41 . 1 1 4 4 LYS HD3 H 1 1.7 0.01 . 2 . . . . 4 LYS HD3 . 25366 4 42 . 1 1 4 4 LYS HG2 H 1 1.37 0.01 . 2 . . . . 4 LYS HG2 . 25366 4 43 . 1 1 4 4 LYS HG3 H 1 1.46 0.01 . 2 . . . . 4 LYS HG3 . 25366 4 44 . 1 1 4 4 LYS CB C 13 32.5 0.1 . 1 . . . . 4 LYS CB . 25366 4 45 . 1 1 4 4 LYS CD C 13 28.6 0.1 . 1 . . . . 4 LYS CD . 25366 4 46 . 1 1 4 4 LYS CG C 13 24.7 0.1 . 1 . . . . 4 LYS CG . 25366 4 47 . 1 1 5 5 LYS HA H 1 4.09 0.01 . 1 . . . . 5 LYS HA . 25366 4 48 . 1 1 5 5 LYS HB2 H 1 1.75 0.01 . 2 . . . . 5 LYS HB2 . 25366 4 49 . 1 1 5 5 LYS HB3 H 1 1.75 0.01 . 2 . . . . 5 LYS HB3 . 25366 4 50 . 1 1 5 5 LYS HD2 H 1 1.67 0.01 . 2 . . . . 5 LYS HD2 . 25366 4 51 . 1 1 5 5 LYS HD3 H 1 1.67 0.01 . 2 . . . . 5 LYS HD3 . 25366 4 52 . 1 1 5 5 LYS HE2 H 1 2.92 0.01 . 2 . . . . 5 LYS HE2 . 25366 4 53 . 1 1 5 5 LYS HE3 H 1 2.92 0.01 . 2 . . . . 5 LYS HE3 . 25366 4 54 . 1 1 5 5 LYS HG2 H 1 1.28 0.01 . 2 . . . . 5 LYS HG2 . 25366 4 55 . 1 1 5 5 LYS HG3 H 1 1.36 0.01 . 2 . . . . 5 LYS HG3 . 25366 4 56 . 1 1 5 5 LYS CB C 13 32.1 0.1 . 1 . . . . 5 LYS CB . 25366 4 57 . 1 1 5 5 LYS CG C 13 24.5 0.1 . 1 . . . . 5 LYS CG . 25366 4 58 . 1 1 6 6 PHE HA H 1 4.41 0.01 . 1 . . . . 6 PHE HA . 25366 4 59 . 1 1 6 6 PHE HB2 H 1 3.03 0.01 . 2 . . . . 6 PHE HB2 . 25366 4 60 . 1 1 6 6 PHE HB3 H 1 3.1 0.01 . 2 . . . . 6 PHE HB3 . 25366 4 61 . 1 1 6 6 PHE HD1 H 1 7.1 0.01 . 3 . . . . 6 PHE HD1 . 25366 4 62 . 1 1 6 6 PHE HD2 H 1 7.1 0.01 . 3 . . . . 6 PHE HD2 . 25366 4 63 . 1 1 6 6 PHE HE1 H 1 7.22 0.01 . 3 . . . . 6 PHE HE1 . 25366 4 64 . 1 1 6 6 PHE HE2 H 1 7.22 0.01 . 3 . . . . 6 PHE HE2 . 25366 4 65 . 1 1 6 6 PHE HZ H 1 7.19 0.01 . 1 . . . . 6 PHE HZ . 25366 4 66 . 1 1 6 6 PHE CA C 13 58.9 0.1 . 1 . . . . 6 PHE CA . 25366 4 67 . 1 1 6 6 PHE CB C 13 39 0.1 . 1 . . . . 6 PHE CB . 25366 4 68 . 1 1 6 6 PHE CD1 C 13 131.4 0.1 . 1 . . . . 6 PHE CD1 . 25366 4 69 . 1 1 6 6 PHE CE1 C 13 130.8 0.1 . 1 . . . . 6 PHE CE1 . 25366 4 70 . 1 1 6 6 PHE CZ C 13 129.5 0.1 . 1 . . . . 6 PHE CZ . 25366 4 71 . 1 1 7 7 PHE HA H 1 4.29 0.01 . 1 . . . . 7 PHE HA . 25366 4 72 . 1 1 7 7 PHE HB2 H 1 3.04 0.01 . 2 . . . . 7 PHE HB2 . 25366 4 73 . 1 1 7 7 PHE HB3 H 1 3.14 0.01 . 2 . . . . 7 PHE HB3 . 25366 4 74 . 1 1 7 7 PHE HD1 H 1 7.24 0.01 . 3 . . . . 7 PHE HD1 . 25366 4 75 . 1 1 7 7 PHE HD2 H 1 7.24 0.01 . 3 . . . . 7 PHE HD2 . 25366 4 76 . 1 1 7 7 PHE HE1 H 1 7.31 0.01 . 3 . . . . 7 PHE HE1 . 25366 4 77 . 1 1 7 7 PHE HE2 H 1 7.31 0.01 . 3 . . . . 7 PHE HE2 . 25366 4 78 . 1 1 7 7 PHE HZ H 1 7.25 0.01 . 1 . . . . 7 PHE HZ . 25366 4 79 . 1 1 7 7 PHE CA C 13 58.9 0.1 . 1 . . . . 7 PHE CA . 25366 4 80 . 1 1 7 7 PHE CB C 13 38.7 0.1 . 1 . . . . 7 PHE CB . 25366 4 81 . 1 1 7 7 PHE CD1 C 13 131.5 0.1 . 1 . . . . 7 PHE CD1 . 25366 4 82 . 1 1 7 7 PHE CE1 C 13 130.9 0.1 . 1 . . . . 7 PHE CE1 . 25366 4 83 . 1 1 7 7 PHE CZ C 13 129.6 0.1 . 1 . . . . 7 PHE CZ . 25366 4 84 . 1 1 8 8 LYS HA H 1 4.02 0.01 . 1 . . . . 8 LYS HA . 25366 4 85 . 1 1 8 8 LYS HB2 H 1 1.82 0.01 . 2 . . . . 8 LYS HB2 . 25366 4 86 . 1 1 8 8 LYS HB3 H 1 1.82 0.01 . 2 . . . . 8 LYS HB3 . 25366 4 87 . 1 1 8 8 LYS HE2 H 1 2.98 0.01 . 2 . . . . 8 LYS HE2 . 25366 4 88 . 1 1 8 8 LYS HE3 H 1 2.98 0.01 . 2 . . . . 8 LYS HE3 . 25366 4 89 . 1 1 8 8 LYS HG2 H 1 1.41 0.01 . 2 . . . . 8 LYS HG2 . 25366 4 90 . 1 1 8 8 LYS HG3 H 1 1.55 0.01 . 2 . . . . 8 LYS HG3 . 25366 4 91 . 1 1 8 8 LYS CB C 13 32.2 0.1 . 1 . . . . 8 LYS CB . 25366 4 92 . 1 1 8 8 LYS CG C 13 24.7 0.1 . 1 . . . . 8 LYS CG . 25366 4 93 . 1 1 9 9 LYS HA H 1 4.17 0.01 . 1 . . . . 9 LYS HA . 25366 4 94 . 1 1 9 9 LYS HB2 H 1 1.86 0.01 . 2 . . . . 9 LYS HB2 . 25366 4 95 . 1 1 9 9 LYS HB3 H 1 1.86 0.01 . 2 . . . . 9 LYS HB3 . 25366 4 96 . 1 1 9 9 LYS HD2 H 1 1.69 0.01 . 2 . . . . 9 LYS HD2 . 25366 4 97 . 1 1 9 9 LYS HD3 H 1 1.69 0.01 . 2 . . . . 9 LYS HD3 . 25366 4 98 . 1 1 9 9 LYS HE2 H 1 2.96 0.01 . 2 . . . . 9 LYS HE2 . 25366 4 99 . 1 1 9 9 LYS HE3 H 1 2.96 0.01 . 2 . . . . 9 LYS HE3 . 25366 4 100 . 1 1 9 9 LYS HG2 H 1 1.41 0.01 . 2 . . . . 9 LYS HG2 . 25366 4 101 . 1 1 9 9 LYS HG3 H 1 1.48 0.01 . 2 . . . . 9 LYS HG3 . 25366 4 102 . 1 1 9 9 LYS CB C 13 32.1 0.1 . 1 . . . . 9 LYS CB . 25366 4 103 . 1 1 9 9 LYS CG C 13 24.6 0.1 . 1 . . . . 9 LYS CG . 25366 4 104 . 1 1 10 10 VAL HA H 1 3.78 0.01 . 1 . . . . 10 VAL HA . 25366 4 105 . 1 1 10 10 VAL HB H 1 2.02 0.01 . 1 . . . . 10 VAL HB . 25366 4 106 . 1 1 10 10 VAL HG11 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 4 107 . 1 1 10 10 VAL HG12 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 4 108 . 1 1 10 10 VAL HG13 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 4 109 . 1 1 10 10 VAL HG21 H 1 0.78 0.01 . 2 . . . . 10 VAL HG2 . 25366 4 110 . 1 1 10 10 VAL HG22 H 1 0.78 0.01 . 2 . . . . 10 VAL HG2 . 25366 4 111 . 1 1 10 10 VAL HG23 H 1 0.78 0.01 . 2 . . . . 10 VAL HG2 . 25366 4 112 . 1 1 10 10 VAL CA C 13 63.8 0.1 . 1 . . . . 10 VAL CA . 25366 4 113 . 1 1 10 10 VAL CB C 13 31.7 0.1 . 1 . . . . 10 VAL CB . 25366 4 114 . 1 1 10 10 VAL CG1 C 13 21 0.1 . 1 . . . . 10 VAL CG1 . 25366 4 115 . 1 1 10 10 VAL CG2 C 13 21.2 0.1 . 1 . . . . 10 VAL CG2 . 25366 4 116 . 1 1 11 11 LYS HA H 1 4.02 0.01 . 1 . . . . 11 LYS HA . 25366 4 117 . 1 1 11 11 LYS HB2 H 1 1.8 0.01 . 2 . . . . 11 LYS HB2 . 25366 4 118 . 1 1 11 11 LYS HB3 H 1 1.68 0.01 . 2 . . . . 11 LYS HB3 . 25366 4 119 . 1 1 11 11 LYS HE2 H 1 2.93 0.01 . 2 . . . . 11 LYS HE2 . 25366 4 120 . 1 1 11 11 LYS HE3 H 1 2.93 0.01 . 2 . . . . 11 LYS HE3 . 25366 4 121 . 1 1 11 11 LYS HG2 H 1 1.37 0.01 . 2 . . . . 11 LYS HG2 . 25366 4 122 . 1 1 11 11 LYS HG3 H 1 1.37 0.01 . 2 . . . . 11 LYS HG3 . 25366 4 123 . 1 1 11 11 LYS CB C 13 32.2 0.1 . 1 . . . . 11 LYS CB . 25366 4 124 . 1 1 11 11 LYS CE C 13 41.3 0.1 . 1 . . . . 11 LYS CE . 25366 4 125 . 1 1 11 11 LYS CG C 13 23.6 0.1 . 1 . . . . 11 LYS CG . 25366 4 126 . 1 1 12 12 LYS HA H 1 4.2 0.01 . 1 . . . . 12 LYS HA . 25366 4 127 . 1 1 12 12 LYS HB2 H 1 1.85 0.01 . 2 . . . . 12 LYS HB2 . 25366 4 128 . 1 1 12 12 LYS HB3 H 1 1.85 0.01 . 2 . . . . 12 LYS HB3 . 25366 4 129 . 1 1 12 12 LYS HD2 H 1 1.68 0.01 . 2 . . . . 12 LYS HD2 . 25366 4 130 . 1 1 12 12 LYS HD3 H 1 1.68 0.01 . 2 . . . . 12 LYS HD3 . 25366 4 131 . 1 1 12 12 LYS HG2 H 1 1.47 0.01 . 2 . . . . 12 LYS HG2 . 25366 4 132 . 1 1 12 12 LYS HG3 H 1 1.47 0.01 . 2 . . . . 12 LYS HG3 . 25366 4 133 . 1 1 12 12 LYS CB C 13 32.5 0.1 . 1 . . . . 12 LYS CB . 25366 4 134 . 1 1 12 12 LYS CG C 13 24.3 0.1 . 1 . . . . 12 LYS CG . 25366 4 135 . 1 1 13 13 SER HA H 1 4.4 0.01 . 1 . . . . 13 SER HA . 25366 4 136 . 1 1 13 13 SER HB2 H 1 3.87 0.01 . 2 . . . . 13 SER HB2 . 25366 4 137 . 1 1 13 13 SER HB3 H 1 3.87 0.01 . 2 . . . . 13 SER HB3 . 25366 4 138 . 1 1 13 13 SER CA C 13 59.4 0.1 . 1 . . . . 13 SER CA . 25366 4 139 . 1 1 13 13 SER CB C 13 63.3 0.1 . 1 . . . . 13 SER CB . 25366 4 140 . 1 1 14 14 VAL HA H 1 4.11 0.01 . 1 . . . . 14 VAL HA . 25366 4 141 . 1 1 14 14 VAL HB H 1 2.13 0.01 . 1 . . . . 14 VAL HB . 25366 4 142 . 1 1 14 14 VAL HG11 H 1 0.95 0.01 . 2 . . . . 14 VAL HG1 . 25366 4 143 . 1 1 14 14 VAL HG12 H 1 0.95 0.01 . 2 . . . . 14 VAL HG1 . 25366 4 144 . 1 1 14 14 VAL HG13 H 1 0.95 0.01 . 2 . . . . 14 VAL HG1 . 25366 4 145 . 1 1 14 14 VAL HG21 H 1 0.95 0.01 . 2 . . . . 14 VAL HG2 . 25366 4 146 . 1 1 14 14 VAL HG22 H 1 0.95 0.01 . 2 . . . . 14 VAL HG2 . 25366 4 147 . 1 1 14 14 VAL HG23 H 1 0.95 0.01 . 2 . . . . 14 VAL HG2 . 25366 4 148 . 1 1 14 14 VAL CA C 13 61.8 0.1 . 1 . . . . 14 VAL CA . 25366 4 149 . 1 1 14 14 VAL CB C 13 32 0.1 . 1 . . . . 14 VAL CB . 25366 4 150 . 1 1 14 14 VAL CG1 C 13 20 0.1 . 1 . . . . 14 VAL CG1 . 25366 4 151 . 1 1 14 14 VAL CG2 C 13 20.9 0.1 . 1 . . . . 14 VAL CG2 . 25366 4 stop_ save_