data_19570 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19570 _Entry.Title ; Solution NMR structure of the cactus-derived antimicrobial peptide Ep-AMP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-22 _Entry.Accession_date 2013-10-22 _Entry.Last_release_date 2014-11-10 _Entry.Original_release_date 2014-11-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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.Entry_ID 1 'K. Johan' Rosengren . . . 19570 2 Ulf Goransson . . . 19570 3 Sunithi Gunasekera . . . 19570 4 Teshome Aboye . L. . 19570 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' 'Accelerated Technologies Center for Gene to 3D Structure' . 19570 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cystine-knot . 19570 peptide . 19570 'solution NMR' . 19570 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19570 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 62 19570 '1H chemical shifts' 216 19570 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 . . 2014-11-10 2013-10-22 original author . 19570 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MFS 'BMRB Entry Tracking System' 19570 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19570 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'A cactus derived toxin-like cystine knot peptide with selective antimicrobial activity' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Teshome Aboye . L. . 19570 1 2 Adam Stromstedt . A. . 19570 1 3 Jan Bruhn . G. . 19570 1 4 Hesham El-Seedi . . . 19570 1 5 Sunithi Gunasekera . . . 19570 1 6 'K. Johan' Rosengren . . . 19570 1 7 Ulf Goransson . . . 19570 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19570 _Assembly.ID 1 _Assembly.Name 'cactus-derived antimicrobial peptide Ep-AMP1' _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 'cactus-derived antimicrobial peptide Ep-AMP1' 1 $Ep-AMP1 A . yes native no no . . . 19570 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ep-AMP1 _Entity.Sf_category entity _Entity.Sf_framecode Ep-AMP1 _Entity.Entry_ID 19570 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ep-AMP1 _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 ; CVLIGQRCDNDRGPRCCSGQ GNCVPLPFLGGVCAV ; _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3611.234 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MFS . "Solution Nmr Structure Of The Cactus-derived Antimicrobial Peptide Ep- Amp1" . . . . . 100.00 35 100.00 100.00 1.75e-14 . . . . 19570 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CYS . 19570 1 2 2 VAL . 19570 1 3 3 LEU . 19570 1 4 4 ILE . 19570 1 5 5 GLY . 19570 1 6 6 GLN . 19570 1 7 7 ARG . 19570 1 8 8 CYS . 19570 1 9 9 ASP . 19570 1 10 10 ASN . 19570 1 11 11 ASP . 19570 1 12 12 ARG . 19570 1 13 13 GLY . 19570 1 14 14 PRO . 19570 1 15 15 ARG . 19570 1 16 16 CYS . 19570 1 17 17 CYS . 19570 1 18 18 SER . 19570 1 19 19 GLY . 19570 1 20 20 GLN . 19570 1 21 21 GLY . 19570 1 22 22 ASN . 19570 1 23 23 CYS . 19570 1 24 24 VAL . 19570 1 25 25 PRO . 19570 1 26 26 LEU . 19570 1 27 27 PRO . 19570 1 28 28 PHE . 19570 1 29 29 LEU . 19570 1 30 30 GLY . 19570 1 31 31 GLY . 19570 1 32 32 VAL . 19570 1 33 33 CYS . 19570 1 34 34 ALA . 19570 1 35 35 VAL . 19570 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 . CYS 1 1 19570 1 . VAL 2 2 19570 1 . LEU 3 3 19570 1 . ILE 4 4 19570 1 . GLY 5 5 19570 1 . GLN 6 6 19570 1 . ARG 7 7 19570 1 . CYS 8 8 19570 1 . ASP 9 9 19570 1 . ASN 10 10 19570 1 . ASP 11 11 19570 1 . ARG 12 12 19570 1 . GLY 13 13 19570 1 . PRO 14 14 19570 1 . ARG 15 15 19570 1 . CYS 16 16 19570 1 . CYS 17 17 19570 1 . SER 18 18 19570 1 . GLY 19 19 19570 1 . GLN 20 20 19570 1 . GLY 21 21 19570 1 . ASN 22 22 19570 1 . CYS 23 23 19570 1 . VAL 24 24 19570 1 . PRO 25 25 19570 1 . LEU 26 26 19570 1 . PRO 27 27 19570 1 . PHE 28 28 19570 1 . LEU 29 29 19570 1 . GLY 30 30 19570 1 . GLY 31 31 19570 1 . VAL 32 32 19570 1 . CYS 33 33 19570 1 . ALA 34 34 19570 1 . VAL 35 35 19570 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 19570 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Ep-AMP1 . 1001097 organism . 'Echinopsis pachanoi' eudicots . . Eukaryota Viridiplantae Echinopsis pachanoi . . . . . . . . . . . . . . . . . . . . . 19570 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 19570 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Ep-AMP1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'This peptide was assembled using standard Fmoc based solid phase peptide synthesis.' . . 19570 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19570 _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 Ep-AMP1 'natural abundance' . . 1 $Ep-AMP1 . . 6 . . mg/mL . . . . 19570 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19570 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19570 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19570 _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 Ep-AMP1 'natural abundance' . . 1 $Ep-AMP1 . . 4 . . mg/mL . . . . 19570 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19570 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 19570 _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 19570 1 pH 3.0 . pH 19570 1 pressure 1 . atm 19570 1 temperature 298 . K 19570 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19570 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19570 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19570 1 processing 19570 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19570 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19570 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19570 2 'data analysis' 19570 2 'peak picking' 19570 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19570 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19570 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19570 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19570 _Software.ID 4 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19570 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19570 4 'structure solution' 19570 4 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 19570 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 19570 _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 . . . 19570 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 19570 _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 TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19570 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19570 1 3 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19570 1 4 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19570 1 5 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19570 1 6 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19570 1 7 '2D 1H-1H ECOSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19570 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19570 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19570 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Referenced to solvent' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.76 internal indirect 0.251449530 . . . . . . . . . 19570 1 H 1 water protons . . . . ppm 4.76 internal direct 1.000000000 . . . . . . . . . 19570 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 19570 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 19570 1 2 '2D 1H-1H NOESY' . . . 19570 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 CYS HA H 1 4.792 0.010 . . . . . A 1 CYS HA . 19570 1 2 . 1 1 1 1 CYS HB2 H 1 3.404 0.005 . . . . . A 1 CYS HB2 . 19570 1 3 . 1 1 1 1 CYS HB3 H 1 3.149 0.008 . . . . . A 1 CYS HB3 . 19570 1 4 . 1 1 1 1 CYS CB C 13 40.802 0.000 . . . . . A 1 CYS CB . 19570 1 5 . 1 1 2 2 VAL H H 1 8.976 0.003 . . . . . A 2 VAL H . 19570 1 6 . 1 1 2 2 VAL HA H 1 4.810 0.015 . . . . . A 2 VAL HA . 19570 1 7 . 1 1 2 2 VAL HB H 1 2.482 0.000 . . . . . A 2 VAL HB . 19570 1 8 . 1 1 2 2 VAL HG11 H 1 0.845 0.011 . . . . . A 2 VAL HG11 . 19570 1 9 . 1 1 2 2 VAL HG12 H 1 0.845 0.011 . . . . . A 2 VAL HG12 . 19570 1 10 . 1 1 2 2 VAL HG13 H 1 0.845 0.011 . . . . . A 2 VAL HG13 . 19570 1 11 . 1 1 2 2 VAL HG21 H 1 0.702 0.007 . . . . . A 2 VAL HG21 . 19570 1 12 . 1 1 2 2 VAL HG22 H 1 0.702 0.007 . . . . . A 2 VAL HG22 . 19570 1 13 . 1 1 2 2 VAL HG23 H 1 0.702 0.007 . . . . . A 2 VAL HG23 . 19570 1 14 . 1 1 2 2 VAL CA C 13 60.038 0.000 . . . . . A 2 VAL CA . 19570 1 15 . 1 1 2 2 VAL CB C 13 34.424 0.000 . . . . . A 2 VAL CB . 19570 1 16 . 1 1 3 3 LEU H H 1 7.973 0.002 . . . . . A 3 LEU H . 19570 1 17 . 1 1 3 3 LEU HA H 1 4.432 0.002 . . . . . A 3 LEU HA . 19570 1 18 . 1 1 3 3 LEU HB2 H 1 1.563 0.01 . . . . . A 3 LEU HB2 . 19570 1 19 . 1 1 3 3 LEU HB3 H 1 1.614 0.01 . . . . . A 3 LEU HB3 . 19570 1 20 . 1 1 3 3 LEU HG H 1 1.484 0.008 . . . . . A 3 LEU HG . 19570 1 21 . 1 1 3 3 LEU HD11 H 1 0.842 0.01 . . . . . A 3 LEU HD11 . 19570 1 22 . 1 1 3 3 LEU HD12 H 1 0.842 0.01 . . . . . A 3 LEU HD12 . 19570 1 23 . 1 1 3 3 LEU HD13 H 1 0.842 0.01 . . . . . A 3 LEU HD13 . 19570 1 24 . 1 1 3 3 LEU HD21 H 1 0.619 0.003 . . . . . A 3 LEU HD21 . 19570 1 25 . 1 1 3 3 LEU HD22 H 1 0.619 0.003 . . . . . A 3 LEU HD22 . 19570 1 26 . 1 1 3 3 LEU HD23 H 1 0.619 0.003 . . . . . A 3 LEU HD23 . 19570 1 27 . 1 1 3 3 LEU CA C 13 53.139 0.000 . . . . . A 3 LEU CA . 19570 1 28 . 1 1 3 3 LEU CB C 13 42.658 0.000 . . . . . A 3 LEU CB . 19570 1 29 . 1 1 4 4 ILE H H 1 8.340 0.003 . . . . . A 4 ILE H . 19570 1 30 . 1 1 4 4 ILE HA H 1 3.493 0.000 . . . . . A 4 ILE HA . 19570 1 31 . 1 1 4 4 ILE HB H 1 1.580 0.006 . . . . . A 4 ILE HB . 19570 1 32 . 1 1 4 4 ILE HG12 H 1 1.444 0.007 . . . . . A 4 ILE HG12 . 19570 1 33 . 1 1 4 4 ILE HG13 H 1 1.444 0.007 . . . . . A 4 ILE HG13 . 19570 1 34 . 1 1 4 4 ILE HG21 H 1 0.852 0.011 . . . . . A 4 ILE HG21 . 19570 1 35 . 1 1 4 4 ILE HG22 H 1 0.852 0.011 . . . . . A 4 ILE HG22 . 19570 1 36 . 1 1 4 4 ILE HG23 H 1 0.852 0.011 . . . . . A 4 ILE HG23 . 19570 1 37 . 1 1 4 4 ILE HD11 H 1 0.749 0.007 . . . . . A 4 ILE HD11 . 19570 1 38 . 1 1 4 4 ILE HD12 H 1 0.749 0.007 . . . . . A 4 ILE HD12 . 19570 1 39 . 1 1 4 4 ILE HD13 H 1 0.749 0.007 . . . . . A 4 ILE HD13 . 19570 1 40 . 1 1 4 4 ILE CA C 13 63.129 0.000 . . . . . A 4 ILE CA . 19570 1 41 . 1 1 4 4 ILE CB C 13 38.436 0.000 . . . . . A 4 ILE CB . 19570 1 42 . 1 1 5 5 GLY H H 1 9.146 0.003 . . . . . A 5 GLY H . 19570 1 43 . 1 1 5 5 GLY HA2 H 1 4.289 0.000 . . . . . A 5 GLY HA2 . 19570 1 44 . 1 1 5 5 GLY HA3 H 1 3.493 0.001 . . . . . A 5 GLY HA3 . 19570 1 45 . 1 1 5 5 GLY CA C 13 44.749 0.000 . . . . . A 5 GLY CA . 19570 1 46 . 1 1 6 6 GLN H H 1 8.233 0.002 . . . . . A 6 GLN H . 19570 1 47 . 1 1 6 6 GLN HA H 1 4.492 0.004 . . . . . A 6 GLN HA . 19570 1 48 . 1 1 6 6 GLN HB2 H 1 1.934 0.002 . . . . . A 6 GLN HB2 . 19570 1 49 . 1 1 6 6 GLN HB3 H 1 2.459 0.000 . . . . . A 6 GLN HB3 . 19570 1 50 . 1 1 6 6 GLN HG2 H 1 2.218 0.000 . . . . . A 6 GLN HG2 . 19570 1 51 . 1 1 6 6 GLN HG3 H 1 2.218 0.000 . . . . . A 6 GLN HG3 . 19570 1 52 . 1 1 6 6 GLN HE21 H 1 6.737 0.004 . . . . . A 6 GLN HE21 . 19570 1 53 . 1 1 6 6 GLN HE22 H 1 7.663 0.001 . . . . . A 6 GLN HE22 . 19570 1 54 . 1 1 6 6 GLN CA C 13 54.800 0.000 . . . . . A 6 GLN CA . 19570 1 55 . 1 1 6 6 GLN CB C 13 29.633 0.000 . . . . . A 6 GLN CB . 19570 1 56 . 1 1 7 7 ARG H H 1 8.123 0.000 . . . . . A 7 ARG H . 19570 1 57 . 1 1 7 7 ARG HA H 1 4.783 0.003 . . . . . A 7 ARG HA . 19570 1 58 . 1 1 7 7 ARG HB2 H 1 1.851 0.000 . . . . . A 7 ARG HB2 . 19570 1 59 . 1 1 7 7 ARG HB3 H 1 1.851 0.000 . . . . . A 7 ARG HB3 . 19570 1 60 . 1 1 7 7 ARG HG2 H 1 1.644 0.003 . . . . . A 7 ARG HG2 . 19570 1 61 . 1 1 7 7 ARG HG3 H 1 1.742 0.007 . . . . . A 7 ARG HG3 . 19570 1 62 . 1 1 7 7 ARG HD2 H 1 3.252 0.000 . . . . . A 7 ARG HD2 . 19570 1 63 . 1 1 7 7 ARG HD3 H 1 3.252 0.000 . . . . . A 7 ARG HD3 . 19570 1 64 . 1 1 7 7 ARG HE H 1 7.324 0.000 . . . . . A 7 ARG HE . 19570 1 65 . 1 1 7 7 ARG CA C 13 54.161 0.000 . . . . . A 7 ARG CA . 19570 1 66 . 1 1 7 7 ARG CD C 13 42.668 0.000 . . . . . A 7 ARG CD . 19570 1 67 . 1 1 8 8 CYS H H 1 8.013 0.002 . . . . . A 8 CYS H . 19570 1 68 . 1 1 8 8 CYS HA H 1 4.887 0.000 . . . . . A 8 CYS HA . 19570 1 69 . 1 1 8 8 CYS HB2 H 1 2.758 0.008 . . . . . A 8 CYS HB2 . 19570 1 70 . 1 1 8 8 CYS HB3 H 1 3.004 0.000 . . . . . A 8 CYS HB3 . 19570 1 71 . 1 1 8 8 CYS CA C 13 52.945 0.000 . . . . . A 8 CYS CA . 19570 1 72 . 1 1 8 8 CYS CB C 13 48.577 0.000 . . . . . A 8 CYS CB . 19570 1 73 . 1 1 9 9 ASP H H 1 8.432 0.002 . . . . . A 9 ASP H . 19570 1 74 . 1 1 9 9 ASP HA H 1 4.381 0.000 . . . . . A 9 ASP HA . 19570 1 75 . 1 1 9 9 ASP HB2 H 1 2.672 0.000 . . . . . A 9 ASP HB2 . 19570 1 76 . 1 1 9 9 ASP HB3 H 1 2.483 0.000 . . . . . A 9 ASP HB3 . 19570 1 77 . 1 1 9 9 ASP CA C 13 54.266 0.000 . . . . . A 9 ASP CA . 19570 1 78 . 1 1 9 9 ASP CB C 13 43.113 0.000 . . . . . A 9 ASP CB . 19570 1 79 . 1 1 10 10 ASN H H 1 9.082 0.002 . . . . . A 10 ASN H . 19570 1 80 . 1 1 10 10 ASN HA H 1 4.513 0.000 . . . . . A 10 ASN HA . 19570 1 81 . 1 1 10 10 ASN HB2 H 1 2.620 0.000 . . . . . A 10 ASN HB2 . 19570 1 82 . 1 1 10 10 ASN HB3 H 1 2.761 0.000 . . . . . A 10 ASN HB3 . 19570 1 83 . 1 1 10 10 ASN HD21 H 1 7.187 0.003 . . . . . A 10 ASN HD21 . 19570 1 84 . 1 1 10 10 ASN HD22 H 1 7.516 0.001 . . . . . A 10 ASN HD22 . 19570 1 85 . 1 1 10 10 ASN CA C 13 55.038 0.000 . . . . . A 10 ASN CA . 19570 1 86 . 1 1 10 10 ASN CB C 13 38.176 0.000 . . . . . A 10 ASN CB . 19570 1 87 . 1 1 11 11 ASP H H 1 8.418 0.003 . . . . . A 11 ASP H . 19570 1 88 . 1 1 11 11 ASP HA H 1 4.664 0.000 . . . . . A 11 ASP HA . 19570 1 89 . 1 1 11 11 ASP HB2 H 1 2.842 0.000 . . . . . A 11 ASP HB2 . 19570 1 90 . 1 1 11 11 ASP HB3 H 1 2.842 0.000 . . . . . A 11 ASP HB3 . 19570 1 91 . 1 1 11 11 ASP CA C 13 55.521 0.000 . . . . . A 11 ASP CA . 19570 1 92 . 1 1 11 11 ASP CB C 13 39.457 0.000 . . . . . A 11 ASP CB . 19570 1 93 . 1 1 12 12 ARG H H 1 8.191 0.002 . . . . . A 12 ARG H . 19570 1 94 . 1 1 12 12 ARG HA H 1 4.321 0.000 . . . . . A 12 ARG HA . 19570 1 95 . 1 1 12 12 ARG HB2 H 1 1.626 0.000 . . . . . A 12 ARG HB2 . 19570 1 96 . 1 1 12 12 ARG HB3 H 1 1.910 0.000 . . . . . A 12 ARG HB3 . 19570 1 97 . 1 1 12 12 ARG HG2 H 1 1.555 0.000 . . . . . A 12 ARG HG2 . 19570 1 98 . 1 1 12 12 ARG HG3 H 1 1.555 0.000 . . . . . A 12 ARG HG3 . 19570 1 99 . 1 1 12 12 ARG HD2 H 1 3.137 0.000 . . . . . A 12 ARG HD2 . 19570 1 100 . 1 1 12 12 ARG HD3 H 1 3.137 0.000 . . . . . A 12 ARG HD3 . 19570 1 101 . 1 1 12 12 ARG HE H 1 7.163 0.000 . . . . . A 12 ARG HE . 19570 1 102 . 1 1 12 12 ARG CA C 13 55.928 0.000 . . . . . A 12 ARG CA . 19570 1 103 . 1 1 12 12 ARG CD C 13 42.979 0.000 . . . . . A 12 ARG CD . 19570 1 104 . 1 1 13 13 GLY H H 1 7.410 0.004 . . . . . A 13 GLY H . 19570 1 105 . 1 1 13 13 GLY HA2 H 1 4.288 0.009 . . . . . A 13 GLY HA2 . 19570 1 106 . 1 1 13 13 GLY HA3 H 1 3.640 0.000 . . . . . A 13 GLY HA3 . 19570 1 107 . 1 1 13 13 GLY CA C 13 44.220 0.000 . . . . . A 13 GLY CA . 19570 1 108 . 1 1 14 14 PRO HA H 1 4.497 0.000 . . . . . A 14 PRO HA . 19570 1 109 . 1 1 14 14 PRO HB2 H 1 1.987 0.006 . . . . . A 14 PRO HB2 . 19570 1 110 . 1 1 14 14 PRO HB3 H 1 2.354 0.006 . . . . . A 14 PRO HB3 . 19570 1 111 . 1 1 14 14 PRO HG2 H 1 1.900 0.005 . . . . . A 14 PRO HG2 . 19570 1 112 . 1 1 14 14 PRO HG3 H 1 2.076 0.006 . . . . . A 14 PRO HG3 . 19570 1 113 . 1 1 14 14 PRO HD2 H 1 3.392 0.000 . . . . . A 14 PRO HD2 . 19570 1 114 . 1 1 14 14 PRO HD3 H 1 3.392 0.000 . . . . . A 14 PRO HD3 . 19570 1 115 . 1 1 14 14 PRO CB C 13 34.666 0.000 . . . . . A 14 PRO CB . 19570 1 116 . 1 1 14 14 PRO CG C 13 24.845 0.000 . . . . . A 14 PRO CG . 19570 1 117 . 1 1 14 14 PRO CD C 13 49.817 0.000 . . . . . A 14 PRO CD . 19570 1 118 . 1 1 15 15 ARG H H 1 8.632 0.003 . . . . . A 15 ARG H . 19570 1 119 . 1 1 15 15 ARG HA H 1 4.413 0.000 . . . . . A 15 ARG HA . 19570 1 120 . 1 1 15 15 ARG HB2 H 1 1.993 0.000 . . . . . A 15 ARG HB2 . 19570 1 121 . 1 1 15 15 ARG HB3 H 1 1.512 0.000 . . . . . A 15 ARG HB3 . 19570 1 122 . 1 1 15 15 ARG HG2 H 1 1.675 0.000 . . . . . A 15 ARG HG2 . 19570 1 123 . 1 1 15 15 ARG HG3 H 1 1.769 0.008 . . . . . A 15 ARG HG3 . 19570 1 124 . 1 1 15 15 ARG HD2 H 1 3.189 0.000 . . . . . A 15 ARG HD2 . 19570 1 125 . 1 1 15 15 ARG HD3 H 1 3.189 0.000 . . . . . A 15 ARG HD3 . 19570 1 126 . 1 1 15 15 ARG HE H 1 7.117 0.001 . . . . . A 15 ARG HE . 19570 1 127 . 1 1 15 15 ARG CA C 13 54.444 0.000 . . . . . A 15 ARG CA . 19570 1 128 . 1 1 15 15 ARG CD C 13 42.979 0.000 . . . . . A 15 ARG CD . 19570 1 129 . 1 1 16 16 CYS H H 1 8.968 0.004 . . . . . A 16 CYS H . 19570 1 130 . 1 1 16 16 CYS HA H 1 4.57 0.003 . . . . . A 16 CYS HA . 19570 1 131 . 1 1 16 16 CYS HB2 H 1 2.463 0.006 . . . . . A 16 CYS HB2 . 19570 1 132 . 1 1 16 16 CYS HB3 H 1 2.826 0.000 . . . . . A 16 CYS HB3 . 19570 1 133 . 1 1 16 16 CYS CA C 13 55.690 0.000 . . . . . A 16 CYS CA . 19570 1 134 . 1 1 16 16 CYS CB C 13 39.457 0.000 . . . . . A 16 CYS CB . 19570 1 135 . 1 1 17 17 CYS H H 1 10.147 0.004 . . . . . A 17 CYS H . 19570 1 136 . 1 1 17 17 CYS HA H 1 4.564 0.000 . . . . . A 17 CYS HA . 19570 1 137 . 1 1 17 17 CYS HB2 H 1 3.374 0.000 . . . . . A 17 CYS HB2 . 19570 1 138 . 1 1 17 17 CYS HB3 H 1 2.235 0.000 . . . . . A 17 CYS HB3 . 19570 1 139 . 1 1 17 17 CYS CA C 13 53.495 0.000 . . . . . A 17 CYS CA . 19570 1 140 . 1 1 17 17 CYS CB C 13 39.486 0.067 . . . . . A 17 CYS CB . 19570 1 141 . 1 1 18 18 SER H H 1 8.943 0.004 . . . . . A 18 SER H . 19570 1 142 . 1 1 18 18 SER HA H 1 4.219 0.000 . . . . . A 18 SER HA . 19570 1 143 . 1 1 18 18 SER HB2 H 1 3.842 0.000 . . . . . A 18 SER HB2 . 19570 1 144 . 1 1 18 18 SER HB3 H 1 3.842 0.000 . . . . . A 18 SER HB3 . 19570 1 145 . 1 1 18 18 SER CA C 13 60.065 0.000 . . . . . A 18 SER CA . 19570 1 146 . 1 1 18 18 SER CB C 13 62.259 0.000 . . . . . A 18 SER CB . 19570 1 147 . 1 1 19 19 GLY H H 1 8.946 0.000 . . . . . A 19 GLY H . 19570 1 148 . 1 1 19 19 GLY HA2 H 1 4.245 0.000 . . . . . A 19 GLY HA2 . 19570 1 149 . 1 1 19 19 GLY HA3 H 1 3.857 0.000 . . . . . A 19 GLY HA3 . 19570 1 150 . 1 1 19 19 GLY CA C 13 45.411 0.057 . . . . . A 19 GLY CA . 19570 1 151 . 1 1 20 20 GLN H H 1 7.902 0.004 . . . . . A 20 GLN H . 19570 1 152 . 1 1 20 20 GLN HA H 1 4.280 0.000 . . . . . A 20 GLN HA . 19570 1 153 . 1 1 20 20 GLN HB2 H 1 2.623 0.003 . . . . . A 20 GLN HB2 . 19570 1 154 . 1 1 20 20 GLN HB3 H 1 1.994 0.000 . . . . . A 20 GLN HB3 . 19570 1 155 . 1 1 20 20 GLN HG2 H 1 1.987 0.004 . . . . . A 20 GLN HG2 . 19570 1 156 . 1 1 20 20 GLN HG3 H 1 2.146 0.003 . . . . . A 20 GLN HG3 . 19570 1 157 . 1 1 20 20 GLN HE21 H 1 6.710 0.003 . . . . . A 20 GLN HE21 . 19570 1 158 . 1 1 20 20 GLN HE22 H 1 7.570 0.000 . . . . . A 20 GLN HE22 . 19570 1 159 . 1 1 20 20 GLN CA C 13 52.605 0.000 . . . . . A 20 GLN CA . 19570 1 160 . 1 1 21 21 GLY H H 1 7.685 0.005 . . . . . A 21 GLY H . 19570 1 161 . 1 1 21 21 GLY HA2 H 1 3.805 0.000 . . . . . A 21 GLY HA2 . 19570 1 162 . 1 1 21 21 GLY HA3 H 1 3.519 0.000 . . . . . A 21 GLY HA3 . 19570 1 163 . 1 1 21 21 GLY CA C 13 44.825 0.000 . . . . . A 21 GLY CA . 19570 1 164 . 1 1 22 22 ASN H H 1 8.318 0.009 . . . . . A 22 ASN H . 19570 1 165 . 1 1 22 22 ASN HA H 1 4.937 0.004 . . . . . A 22 ASN HA . 19570 1 166 . 1 1 22 22 ASN HB2 H 1 2.527 0.000 . . . . . A 22 ASN HB2 . 19570 1 167 . 1 1 22 22 ASN HB3 H 1 2.599 0.002 . . . . . A 22 ASN HB3 . 19570 1 168 . 1 1 22 22 ASN HD21 H 1 6.972 0.004 . . . . . A 22 ASN HD21 . 19570 1 169 . 1 1 22 22 ASN HD22 H 1 7.604 0.000 . . . . . A 22 ASN HD22 . 19570 1 170 . 1 1 22 22 ASN CA C 13 50.833 0.000 . . . . . A 22 ASN CA . 19570 1 171 . 1 1 22 22 ASN CB C 13 41.252 0.000 . . . . . A 22 ASN CB . 19570 1 172 . 1 1 23 23 CYS H H 1 8.956 0.000 . . . . . A 23 CYS H . 19570 1 173 . 1 1 23 23 CYS HA H 1 4.671 0.000 . . . . . A 23 CYS HA . 19570 1 174 . 1 1 23 23 CYS HB2 H 1 2.973 0.006 . . . . . A 23 CYS HB2 . 19570 1 175 . 1 1 23 23 CYS HB3 H 1 3.035 0.007 . . . . . A 23 CYS HB3 . 19570 1 176 . 1 1 23 23 CYS CA C 13 51.888 0.000 . . . . . A 23 CYS CA . 19570 1 177 . 1 1 23 23 CYS CB C 13 38.365 0.000 . . . . . A 23 CYS CB . 19570 1 178 . 1 1 24 24 VAL H H 1 8.895 0.002 . . . . . A 24 VAL H . 19570 1 179 . 1 1 24 24 VAL HA H 1 4.497 0.002 . . . . . A 24 VAL HA . 19570 1 180 . 1 1 24 24 VAL HB H 1 2.147 0.007 . . . . . A 24 VAL HB . 19570 1 181 . 1 1 24 24 VAL HG11 H 1 0.961 0.004 . . . . . A 24 VAL HG11 . 19570 1 182 . 1 1 24 24 VAL HG12 H 1 0.961 0.004 . . . . . A 24 VAL HG12 . 19570 1 183 . 1 1 24 24 VAL HG13 H 1 0.961 0.004 . . . . . A 24 VAL HG13 . 19570 1 184 . 1 1 24 24 VAL HG21 H 1 0.894 0.009 . . . . . A 24 VAL HG21 . 19570 1 185 . 1 1 24 24 VAL HG22 H 1 0.894 0.009 . . . . . A 24 VAL HG22 . 19570 1 186 . 1 1 24 24 VAL HG23 H 1 0.894 0.009 . . . . . A 24 VAL HG23 . 19570 1 187 . 1 1 24 24 VAL CB C 13 34.899 0.000 . . . . . A 24 VAL CB . 19570 1 188 . 1 1 25 25 PRO HA H 1 4.499 0.000 . . . . . A 25 PRO HA . 19570 1 189 . 1 1 25 25 PRO HB2 H 1 2.102 0.008 . . . . . A 25 PRO HB2 . 19570 1 190 . 1 1 25 25 PRO HB3 H 1 1.798 0.007 . . . . . A 25 PRO HB3 . 19570 1 191 . 1 1 25 25 PRO HG2 H 1 1.917 0.000 . . . . . A 25 PRO HG2 . 19570 1 192 . 1 1 25 25 PRO HG3 H 1 1.947 0.008 . . . . . A 25 PRO HG3 . 19570 1 193 . 1 1 25 25 PRO HD2 H 1 3.675 0.000 . . . . . A 25 PRO HD2 . 19570 1 194 . 1 1 25 25 PRO HD3 H 1 3.855 0.000 . . . . . A 25 PRO HD3 . 19570 1 195 . 1 1 25 25 PRO CD C 13 50.743 0.019 . . . . . A 25 PRO CD . 19570 1 196 . 1 1 26 26 LEU H H 1 8.145 0.003 . . . . . A 26 LEU H . 19570 1 197 . 1 1 26 26 LEU HA H 1 4.780 0.000 . . . . . A 26 LEU HA . 19570 1 198 . 1 1 26 26 LEU HB2 H 1 1.576 0.006 . . . . . A 26 LEU HB2 . 19570 1 199 . 1 1 26 26 LEU HB3 H 1 1.654 0.000 . . . . . A 26 LEU HB3 . 19570 1 200 . 1 1 26 26 LEU HG H 1 1.451 0.006 . . . . . A 26 LEU HG . 19570 1 201 . 1 1 26 26 LEU HD11 H 1 0.863 0.001 . . . . . A 26 LEU HD11 . 19570 1 202 . 1 1 26 26 LEU HD12 H 1 0.863 0.001 . . . . . A 26 LEU HD12 . 19570 1 203 . 1 1 26 26 LEU HD13 H 1 0.863 0.001 . . . . . A 26 LEU HD13 . 19570 1 204 . 1 1 26 26 LEU HD21 H 1 0.769 0.005 . . . . . A 26 LEU HD21 . 19570 1 205 . 1 1 26 26 LEU HD22 H 1 0.769 0.005 . . . . . A 26 LEU HD22 . 19570 1 206 . 1 1 26 26 LEU HD23 H 1 0.769 0.005 . . . . . A 26 LEU HD23 . 19570 1 207 . 1 1 26 26 LEU CA C 13 55.861 0.000 . . . . . A 26 LEU CA . 19570 1 208 . 1 1 26 26 LEU CB C 13 42.984 0.000 . . . . . A 26 LEU CB . 19570 1 209 . 1 1 27 27 PRO HA H 1 4.013 0.003 . . . . . A 27 PRO HA . 19570 1 210 . 1 1 27 27 PRO HB2 H 1 1.593 0.006 . . . . . A 27 PRO HB2 . 19570 1 211 . 1 1 27 27 PRO HB3 H 1 1.945 0.005 . . . . . A 27 PRO HB3 . 19570 1 212 . 1 1 27 27 PRO HG2 H 1 1.881 0.000 . . . . . A 27 PRO HG2 . 19570 1 213 . 1 1 27 27 PRO HG3 H 1 2.020 0.000 . . . . . A 27 PRO HG3 . 19570 1 214 . 1 1 27 27 PRO HD2 H 1 3.564 0.003 . . . . . A 27 PRO HD2 . 19570 1 215 . 1 1 27 27 PRO HD3 H 1 3.773 0.005 . . . . . A 27 PRO HD3 . 19570 1 216 . 1 1 27 27 PRO CA C 13 64.112 0.000 . . . . . A 27 PRO CA . 19570 1 217 . 1 1 27 27 PRO CB C 13 31.664 0.03 . . . . . A 27 PRO CB . 19570 1 218 . 1 1 27 27 PRO CD C 13 50.592 0.019 . . . . . A 27 PRO CD . 19570 1 219 . 1 1 28 28 PHE H H 1 8.364 0.001 . . . . . A 28 PHE H . 19570 1 220 . 1 1 28 28 PHE HA H 1 4.187 0.000 . . . . . A 28 PHE HA . 19570 1 221 . 1 1 28 28 PHE HB2 H 1 3.238 0.000 . . . . . A 28 PHE HB2 . 19570 1 222 . 1 1 28 28 PHE HB3 H 1 3.323 0.000 . . . . . A 28 PHE HB3 . 19570 1 223 . 1 1 28 28 PHE HD1 H 1 7.203 0.005 . . . . . A 28 PHE HD1 . 19570 1 224 . 1 1 28 28 PHE HD2 H 1 7.203 0.005 . . . . . A 28 PHE HD2 . 19570 1 225 . 1 1 28 28 PHE HE1 H 1 7.335 0.001 . . . . . A 28 PHE HE1 . 19570 1 226 . 1 1 28 28 PHE HE2 H 1 7.335 0.001 . . . . . A 28 PHE HE2 . 19570 1 227 . 1 1 28 28 PHE CA C 13 60.859 0.000 . . . . . A 28 PHE CA . 19570 1 228 . 1 1 28 28 PHE CB C 13 37.698 0.000 . . . . . A 28 PHE CB . 19570 1 229 . 1 1 29 29 LEU H H 1 8.239 0.002 . . . . . A 29 LEU H . 19570 1 230 . 1 1 29 29 LEU HA H 1 4.360 0.000 . . . . . A 29 LEU HA . 19570 1 231 . 1 1 29 29 LEU HB2 H 1 1.520 0.000 . . . . . A 29 LEU HB2 . 19570 1 232 . 1 1 29 29 LEU HB3 H 1 1.520 0.000 . . . . . A 29 LEU HB3 . 19570 1 233 . 1 1 29 29 LEU HG H 1 1.613 0.000 . . . . . A 29 LEU HG . 19570 1 234 . 1 1 29 29 LEU HD11 H 1 0.870 0.005 . . . . . A 29 LEU HD11 . 19570 1 235 . 1 1 29 29 LEU HD12 H 1 0.870 0.005 . . . . . A 29 LEU HD12 . 19570 1 236 . 1 1 29 29 LEU HD13 H 1 0.870 0.005 . . . . . A 29 LEU HD13 . 19570 1 237 . 1 1 29 29 LEU HD21 H 1 0.870 0.005 . . . . . A 29 LEU HD21 . 19570 1 238 . 1 1 29 29 LEU HD22 H 1 0.870 0.005 . . . . . A 29 LEU HD22 . 19570 1 239 . 1 1 29 29 LEU HD23 H 1 0.870 0.005 . . . . . A 29 LEU HD23 . 19570 1 240 . 1 1 29 29 LEU CA C 13 55.572 0.000 . . . . . A 29 LEU CA . 19570 1 241 . 1 1 29 29 LEU CB C 13 44.027 0.000 . . . . . A 29 LEU CB . 19570 1 242 . 1 1 30 30 GLY H H 1 7.976 0.002 . . . . . A 30 GLY H . 19570 1 243 . 1 1 30 30 GLY HA2 H 1 4.337 0.000 . . . . . A 30 GLY HA2 . 19570 1 244 . 1 1 30 30 GLY HA3 H 1 3.704 0.000 . . . . . A 30 GLY HA3 . 19570 1 245 . 1 1 30 30 GLY CA C 13 44.654 0.056 . . . . . A 30 GLY CA . 19570 1 246 . 1 1 31 31 GLY H H 1 8.061 0.002 . . . . . A 31 GLY H . 19570 1 247 . 1 1 31 31 GLY HA2 H 1 3.586 0.002 . . . . . A 31 GLY HA2 . 19570 1 248 . 1 1 31 31 GLY HA3 H 1 4.442 0.000 . . . . . A 31 GLY HA3 . 19570 1 249 . 1 1 31 31 GLY CA C 13 46.129 0.018 . . . . . A 31 GLY CA . 19570 1 250 . 1 1 32 32 VAL H H 1 8.601 0.002 . . . . . A 32 VAL H . 19570 1 251 . 1 1 32 32 VAL HA H 1 4.835 0.000 . . . . . A 32 VAL HA . 19570 1 252 . 1 1 32 32 VAL HB H 1 1.745 0.000 . . . . . A 32 VAL HB . 19570 1 253 . 1 1 32 32 VAL HG11 H 1 0.798 0.009 . . . . . A 32 VAL HG11 . 19570 1 254 . 1 1 32 32 VAL HG12 H 1 0.798 0.009 . . . . . A 32 VAL HG12 . 19570 1 255 . 1 1 32 32 VAL HG13 H 1 0.798 0.009 . . . . . A 32 VAL HG13 . 19570 1 256 . 1 1 32 32 VAL HG21 H 1 0.756 0.01 . . . . . A 32 VAL HG21 . 19570 1 257 . 1 1 32 32 VAL HG22 H 1 0.756 0.01 . . . . . A 32 VAL HG22 . 19570 1 258 . 1 1 32 32 VAL HG23 H 1 0.756 0.01 . . . . . A 32 VAL HG23 . 19570 1 259 . 1 1 32 32 VAL CA C 13 60.065 0.000 . . . . . A 32 VAL CA . 19570 1 260 . 1 1 32 32 VAL CB C 13 36.485 0.000 . . . . . A 32 VAL CB . 19570 1 261 . 1 1 33 33 CYS H H 1 7.979 0.002 . . . . . A 33 CYS H . 19570 1 262 . 1 1 33 33 CYS HA H 1 4.942 0.000 . . . . . A 33 CYS HA . 19570 1 263 . 1 1 33 33 CYS HB2 H 1 3.052 0.000 . . . . . A 33 CYS HB2 . 19570 1 264 . 1 1 33 33 CYS HB3 H 1 3.579 0.008 . . . . . A 33 CYS HB3 . 19570 1 265 . 1 1 33 33 CYS CA C 13 56.391 0.000 . . . . . A 33 CYS CA . 19570 1 266 . 1 1 33 33 CYS CB C 13 39.298 0.052 . . . . . A 33 CYS CB . 19570 1 267 . 1 1 34 34 ALA H H 1 9.715 0.001 . . . . . A 34 ALA H . 19570 1 268 . 1 1 34 34 ALA HA H 1 4.754 0.000 . . . . . A 34 ALA HA . 19570 1 269 . 1 1 34 34 ALA HB1 H 1 1.403 0.001 . . . . . A 34 ALA HB1 . 19570 1 270 . 1 1 34 34 ALA HB2 H 1 1.403 0.001 . . . . . A 34 ALA HB2 . 19570 1 271 . 1 1 34 34 ALA HB3 H 1 1.403 0.001 . . . . . A 34 ALA HB3 . 19570 1 272 . 1 1 34 34 ALA CA C 13 51.829 0.000 . . . . . A 34 ALA CA . 19570 1 273 . 1 1 34 34 ALA CB C 13 22.603 0.000 . . . . . A 34 ALA CB . 19570 1 274 . 1 1 35 35 VAL H H 1 8.415 0.006 . . . . . A 35 VAL H . 19570 1 275 . 1 1 35 35 VAL HA H 1 4.215 0.000 . . . . . A 35 VAL HA . 19570 1 276 . 1 1 35 35 VAL HB H 1 2.150 0.000 . . . . . A 35 VAL HB . 19570 1 277 . 1 1 35 35 VAL CA C 13 61.578 0.000 . . . . . A 35 VAL CA . 19570 1 278 . 1 1 35 35 VAL CB C 13 34.899 0.000 . . . . . A 35 VAL CB . 19570 1 stop_ save_