data_17015 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17015 _Entry.Title ; CUPIENNIN 1A, NMR, MINIMIZED AVERAGE STRUCTURE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-06-22 _Entry.Accession_date 2010-06-22 _Entry.Last_release_date 2011-06-01 _Entry.Original_release_date 2011-06-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 T. Pukala T. L. . 17015 2 M. Boland M. P. . 17015 3 J. Gehman J. D. . 17015 4 L. Kuhn-Nentwig L. . . 17015 5 F. Separovic F. . . 17015 6 J. Bowie J. H. . 17015 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 . 'not applicable' 'not applicable' . 17015 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBACTERIAL . 17015 'MEMBRANE ACTIVE' . 17015 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17015 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 35 17015 '1H chemical shifts' 268 17015 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 . . 2011-06-01 2010-06-22 original author . 17015 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K38 'BMRB Entry Tracking System' 17015 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17015 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17319697 _Citation.Full_citation . _Citation.Title 'Solution structure and interaction of cupiennin 1a, a spider venom peptide, with phospholipid bilayers.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 46 _Citation.Journal_issue 11 _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 3576 _Citation.Page_last 3585 _Citation.Year 2007 _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 Tara Pukala . L. . 17015 1 2 Martin Boland . P. . 17015 1 3 John Gehman . D. . 17015 1 4 Lucia Kuhn-Nentwig . . . 17015 1 5 Frances Separovic . . . 17015 1 6 John Bowie . H. . 17015 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17015 _Assembly.ID 1 _Assembly.Name 'CUPIENNIN 1A' _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 'CUPIENNIN 1A' 1 $CUPIENNIN_1A A . yes native no no . . . 17015 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CUPIENNIN_1A _Entity.Sf_category entity _Entity.Sf_framecode CUPIENNIN_1A _Entity.Entry_ID 17015 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CUPIENNIN_1A _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 ; GFGALFKFLAKKVAKTVAKQ AAKQGAKYVVNKQME ; _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 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3807.631 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'SOLUTION STRUCTURE, T=298K, PH 2.6, 2MM TFE/H2O' _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 2K38 . "Cupiennin 1a, Nmr, Minimized Average Structure" . . . . . 100.00 36 100.00 100.00 8.52e-13 . . . . 17015 1 2 no SP B3EWU1 . "RecName: Full=Short cationic peptide-1a; Short=SCP-1a; AltName: Full=Cupiennin 1-like peptide-1a; AltName: Full=Truncated varia" . . . . . 80.00 28 100.00 100.00 1.20e-07 . . . . 17015 1 3 no SP P83619 . "RecName: Full=Cupiennin-1a; Short=Cu-1a; AltName: Full=M-ctenitoxin-Cs1a; Short=M-CNTX-Cs1a" . . . . . 100.00 35 100.00 100.00 8.41e-13 . . . . 17015 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 . GLY . 17015 1 2 . PHE . 17015 1 3 . GLY . 17015 1 4 . ALA . 17015 1 5 . LEU . 17015 1 6 . PHE . 17015 1 7 . LYS . 17015 1 8 . PHE . 17015 1 9 . LEU . 17015 1 10 . ALA . 17015 1 11 . LYS . 17015 1 12 . LYS . 17015 1 13 . VAL . 17015 1 14 . ALA . 17015 1 15 . LYS . 17015 1 16 . THR . 17015 1 17 . VAL . 17015 1 18 . ALA . 17015 1 19 . LYS . 17015 1 20 . GLN . 17015 1 21 . ALA . 17015 1 22 . ALA . 17015 1 23 . LYS . 17015 1 24 . GLN . 17015 1 25 . GLY . 17015 1 26 . ALA . 17015 1 27 . LYS . 17015 1 28 . TYR . 17015 1 29 . VAL . 17015 1 30 . VAL . 17015 1 31 . ASN . 17015 1 32 . LYS . 17015 1 33 . GLN . 17015 1 34 . MET . 17015 1 35 . GLU . 17015 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 . GLY 1 1 17015 1 . PHE 2 2 17015 1 . GLY 3 3 17015 1 . ALA 4 4 17015 1 . LEU 5 5 17015 1 . PHE 6 6 17015 1 . LYS 7 7 17015 1 . PHE 8 8 17015 1 . LEU 9 9 17015 1 . ALA 10 10 17015 1 . LYS 11 11 17015 1 . LYS 12 12 17015 1 . VAL 13 13 17015 1 . ALA 14 14 17015 1 . LYS 15 15 17015 1 . THR 16 16 17015 1 . VAL 17 17 17015 1 . ALA 18 18 17015 1 . LYS 19 19 17015 1 . GLN 20 20 17015 1 . ALA 21 21 17015 1 . ALA 22 22 17015 1 . LYS 23 23 17015 1 . GLN 24 24 17015 1 . GLY 25 25 17015 1 . ALA 26 26 17015 1 . LYS 27 27 17015 1 . TYR 28 28 17015 1 . VAL 29 29 17015 1 . VAL 30 30 17015 1 . ASN 31 31 17015 1 . LYS 32 32 17015 1 . GLN 33 33 17015 1 . MET 34 34 17015 1 . GLU 35 35 17015 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 17015 _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 $CUPIENNIN_1A . 6928 organism . 'Cupiennius salei' spider . . Eukaryota Metazoa Cupiennius salei . . . . . . . . . . . . . . . . . . . . . 17015 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 17015 _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 $CUPIENNIN_1A . 'purified from the natural source' 'Cupiennius Salei' . . . Cupiennius Salei . . . . . . . . . . . . . . . . . . . . . . . 17015 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17015 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 'CUPIENNIN 1A' 'natural abundance' . . 1 $CUPIENNIN_1A . . 2 . . mM . . . . 17015 1 2 trifluoroethanol 'natural abundance' . . . . . . . . . . . . . . 17015 1 3 water 'natural abundance' . . . . . . . . . . . . . . 17015 1 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 17015 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 2.6 . pH 17015 1 pressure 1 . atm 17015 1 temperature 298 . K 17015 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17015 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17015 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17015 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 17015 _Software.ID 2 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 17015 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17015 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17015 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17015 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17015 3 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 17015 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17015 _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 Varian INOVA . 600 . . . 17015 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 17015 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17015 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17015 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17015 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17015 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 17015 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TFE 'methylene carbons' . . . . ppm 60.975 internal direct 1.0 . . . . . . . . . 17015 1 H 1 TFE 'methylene protons' . . . . ppm 3.918 internal direct 1.0 . . . . . . . . . 17015 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 17015 _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 NOESY' . . . 17015 1 2 '2D 1H-1H TOCSY' . . . 17015 1 4 '2D 1H-13C HSQC' . . . 17015 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 2 $ARIA . . 17015 1 3 $SPARKY . . 17015 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 GLY HA2 H 1 3.96 . . 2 . . . . 1 GLY HA2 . 17015 1 2 . 1 1 1 1 GLY HA3 H 1 3.85 . . 2 . . . . 1 GLY HA3 . 17015 1 3 . 1 1 1 1 GLY CA C 13 42.1 . . 1 . . . . 1 GLY CA . 17015 1 4 . 1 1 2 2 PHE H H 1 8.63 . . 1 . . . . 2 PHE H . 17015 1 5 . 1 1 2 2 PHE HA H 1 4.64 . . 1 . . . . 2 PHE HA . 17015 1 6 . 1 1 2 2 PHE HB2 H 1 3.22 . . 2 . . . . 2 PHE HB2 . 17015 1 7 . 1 1 2 2 PHE HB3 H 1 3.11 . . 2 . . . . 2 PHE HB3 . 17015 1 8 . 1 1 2 2 PHE HD1 H 1 7.30 . . 3 . . . . 2 PHE HD1 . 17015 1 9 . 1 1 2 2 PHE HD2 H 1 7.30 . . 3 . . . . 2 PHE HD2 . 17015 1 10 . 1 1 2 2 PHE HE1 H 1 7.39 . . 3 . . . . 2 PHE HE1 . 17015 1 11 . 1 1 2 2 PHE HE2 H 1 7.39 . . 3 . . . . 2 PHE HE2 . 17015 1 12 . 1 1 2 2 PHE HZ H 1 7.36 . . 1 . . . . 2 PHE HZ . 17015 1 13 . 1 1 2 2 PHE CA C 13 58.2 . . 1 . . . . 2 PHE CA . 17015 1 14 . 1 1 3 3 GLY H H 1 8.57 . . 1 . . . . 3 GLY H . 17015 1 15 . 1 1 3 3 GLY HA2 H 1 4.03 . . 2 . . . . 3 GLY HA2 . 17015 1 16 . 1 1 3 3 GLY HA3 H 1 3.95 . . 2 . . . . 3 GLY HA3 . 17015 1 17 . 1 1 3 3 GLY CA C 13 45.5 . . 1 . . . . 3 GLY CA . 17015 1 18 . 1 1 4 4 ALA H H 1 8.00 . . 1 . . . . 4 ALA H . 17015 1 19 . 1 1 4 4 ALA HA H 1 4.25 . . 1 . . . . 4 ALA HA . 17015 1 20 . 1 1 4 4 ALA HB1 H 1 1.56 . . 1 . . . . 4 ALA MB . 17015 1 21 . 1 1 4 4 ALA HB2 H 1 1.56 . . 1 . . . . 4 ALA MB . 17015 1 22 . 1 1 4 4 ALA HB3 H 1 1.56 . . 1 . . . . 4 ALA MB . 17015 1 23 . 1 1 4 4 ALA CA C 13 53.8 . . 1 . . . . 4 ALA CA . 17015 1 24 . 1 1 5 5 LEU H H 1 7.68 . . 1 . . . . 5 LEU H . 17015 1 25 . 1 1 5 5 LEU HA H 1 4.33 . . 1 . . . . 5 LEU HA . 17015 1 26 . 1 1 5 5 LEU HB2 H 1 1.81 . . 2 . . . . 5 LEU HB2 . 17015 1 27 . 1 1 5 5 LEU HB3 H 1 1.81 . . 2 . . . . 5 LEU HB3 . 17015 1 28 . 1 1 5 5 LEU HD11 H 1 1.05 . . 2 . . . . 5 LEU MD1 . 17015 1 29 . 1 1 5 5 LEU HD12 H 1 1.05 . . 2 . . . . 5 LEU MD1 . 17015 1 30 . 1 1 5 5 LEU HD13 H 1 1.05 . . 2 . . . . 5 LEU MD1 . 17015 1 31 . 1 1 5 5 LEU HD21 H 1 0.97 . . 2 . . . . 5 LEU MD2 . 17015 1 32 . 1 1 5 5 LEU HD22 H 1 0.97 . . 2 . . . . 5 LEU MD2 . 17015 1 33 . 1 1 5 5 LEU HD23 H 1 0.97 . . 2 . . . . 5 LEU MD2 . 17015 1 34 . 1 1 5 5 LEU HG H 1 1.72 . . 1 . . . . 5 LEU HG . 17015 1 35 . 1 1 5 5 LEU CA C 13 56.5 . . 1 . . . . 5 LEU CA . 17015 1 36 . 1 1 6 6 PHE H H 1 8.01 . . 1 . . . . 6 PHE H . 17015 1 37 . 1 1 6 6 PHE HA H 1 4.35 . . 1 . . . . 6 PHE HA . 17015 1 38 . 1 1 6 6 PHE HB2 H 1 3.28 . . 2 . . . . 6 PHE HB2 . 17015 1 39 . 1 1 6 6 PHE HB3 H 1 3.29 . . 2 . . . . 6 PHE HB3 . 17015 1 40 . 1 1 6 6 PHE HD1 H 1 7.29 . . 3 . . . . 6 PHE HD1 . 17015 1 41 . 1 1 6 6 PHE HD2 H 1 7.29 . . 3 . . . . 6 PHE HD2 . 17015 1 42 . 1 1 6 6 PHE HE1 H 1 7.41 . . 3 . . . . 6 PHE HE1 . 17015 1 43 . 1 1 6 6 PHE HE2 H 1 7.41 . . 3 . . . . 6 PHE HE2 . 17015 1 44 . 1 1 6 6 PHE HZ H 1 7.37 . . 1 . . . . 6 PHE HZ . 17015 1 45 . 1 1 6 6 PHE CA C 13 60.0 . . 1 . . . . 6 PHE CA . 17015 1 46 . 1 1 7 7 LYS H H 1 7.96 . . 1 . . . . 7 LYS H . 17015 1 47 . 1 1 7 7 LYS HA H 1 4.08 . . 1 . . . . 7 LYS HA . 17015 1 48 . 1 1 7 7 LYS HB2 H 1 2.03 . . 2 . . . . 7 LYS HB2 . 17015 1 49 . 1 1 7 7 LYS HB3 H 1 1.94 . . 2 . . . . 7 LYS HB3 . 17015 1 50 . 1 1 7 7 LYS HD2 H 1 1.79 . . 2 . . . . 7 LYS HD2 . 17015 1 51 . 1 1 7 7 LYS HD3 H 1 1.79 . . 2 . . . . 7 LYS HD3 . 17015 1 52 . 1 1 7 7 LYS HE2 H 1 3.07 . . 2 . . . . 7 LYS HE2 . 17015 1 53 . 1 1 7 7 LYS HE3 H 1 3.07 . . 2 . . . . 7 LYS HE3 . 17015 1 54 . 1 1 7 7 LYS HG2 H 1 1.52 . . 2 . . . . 7 LYS HG2 . 17015 1 55 . 1 1 7 7 LYS HG3 H 1 1.42 . . 2 . . . . 7 LYS HG3 . 17015 1 56 . 1 1 7 7 LYS CA C 13 58.4 . . 1 . . . . 7 LYS CA . 17015 1 57 . 1 1 8 8 PHE H H 1 7.93 . . 1 . . . . 8 PHE H . 17015 1 58 . 1 1 8 8 PHE HA H 1 4.43 . . 1 . . . . 8 PHE HA . 17015 1 59 . 1 1 8 8 PHE HB2 H 1 3.43 . . 2 . . . . 8 PHE HB2 . 17015 1 60 . 1 1 8 8 PHE HB3 H 1 3.35 . . 2 . . . . 8 PHE HB3 . 17015 1 61 . 1 1 8 8 PHE HD1 H 1 7.36 . . 3 . . . . 8 PHE HD1 . 17015 1 62 . 1 1 8 8 PHE HD2 H 1 7.36 . . 3 . . . . 8 PHE HD2 . 17015 1 63 . 1 1 8 8 PHE HE1 H 1 7.40 . . 3 . . . . 8 PHE HE1 . 17015 1 64 . 1 1 8 8 PHE HE2 H 1 7.40 . . 3 . . . . 8 PHE HE2 . 17015 1 65 . 1 1 8 8 PHE HZ H 1 7.30 . . 1 . . . . 8 PHE HZ . 17015 1 66 . 1 1 8 8 PHE CA C 13 59.7 . . 1 . . . . 8 PHE CA . 17015 1 67 . 1 1 9 9 LEU H H 1 8.53 . . 1 . . . . 9 LEU H . 17015 1 68 . 1 1 9 9 LEU HA H 1 4.07 . . 1 . . . . 9 LEU HA . 17015 1 69 . 1 1 9 9 LEU HB2 H 1 1.92 . . 2 . . . . 9 LEU HB2 . 17015 1 70 . 1 1 9 9 LEU HB3 H 1 1.69 . . 2 . . . . 9 LEU HB3 . 17015 1 71 . 1 1 9 9 LEU HD11 H 1 1.01 . . 2 . . . . 9 LEU MD1 . 17015 1 72 . 1 1 9 9 LEU HD12 H 1 1.01 . . 2 . . . . 9 LEU MD1 . 17015 1 73 . 1 1 9 9 LEU HD13 H 1 1.01 . . 2 . . . . 9 LEU MD1 . 17015 1 74 . 1 1 9 9 LEU HD21 H 1 1.01 . . 2 . . . . 9 LEU MD2 . 17015 1 75 . 1 1 9 9 LEU HD22 H 1 1.01 . . 2 . . . . 9 LEU MD2 . 17015 1 76 . 1 1 9 9 LEU HD23 H 1 1.01 . . 2 . . . . 9 LEU MD2 . 17015 1 77 . 1 1 9 9 LEU HG H 1 1.96 . . 1 . . . . 9 LEU HG . 17015 1 78 . 1 1 9 9 LEU CA C 13 56.9 . . 1 . . . . 9 LEU CA . 17015 1 79 . 1 1 10 10 ALA H H 1 8.42 . . 1 . . . . 10 ALA H . 17015 1 80 . 1 1 10 10 ALA HA H 1 4.01 . . 1 . . . . 10 ALA HA . 17015 1 81 . 1 1 10 10 ALA HB1 H 1 1.44 . . 1 . . . . 10 ALA MB . 17015 1 82 . 1 1 10 10 ALA HB2 H 1 1.44 . . 1 . . . . 10 ALA MB . 17015 1 83 . 1 1 10 10 ALA HB3 H 1 1.44 . . 1 . . . . 10 ALA MB . 17015 1 84 . 1 1 10 10 ALA CA C 13 54.2 . . 1 . . . . 10 ALA CA . 17015 1 85 . 1 1 11 11 LYS H H 1 7.70 . . 1 . . . . 11 LYS H . 17015 1 86 . 1 1 11 11 LYS HA H 1 4.13 . . 1 . . . . 11 LYS HA . 17015 1 87 . 1 1 11 11 LYS HB2 H 1 2.06 . . 2 . . . . 11 LYS HB2 . 17015 1 88 . 1 1 11 11 LYS HB3 H 1 2.06 . . 2 . . . . 11 LYS HB3 . 17015 1 89 . 1 1 11 11 LYS HD2 H 1 1.96 . . 2 . . . . 11 LYS HD2 . 17015 1 90 . 1 1 11 11 LYS HD3 H 1 1.96 . . 2 . . . . 11 LYS HD3 . 17015 1 91 . 1 1 11 11 LYS HE2 H 1 3.06 . . 2 . . . . 11 LYS HE2 . 17015 1 92 . 1 1 11 11 LYS HE3 H 1 3.06 . . 2 . . . . 11 LYS HE3 . 17015 1 93 . 1 1 11 11 LYS HG2 H 1 1.62 . . 2 . . . . 11 LYS HG2 . 17015 1 94 . 1 1 11 11 LYS HG3 H 1 1.62 . . 2 . . . . 11 LYS HG3 . 17015 1 95 . 1 1 11 11 LYS CA C 13 58.0 . . 1 . . . . 11 LYS CA . 17015 1 96 . 1 1 12 12 LYS H H 1 7.94 . . 1 . . . . 12 LYS H . 17015 1 97 . 1 1 12 12 LYS HA H 1 4.07 . . 1 . . . . 12 LYS HA . 17015 1 98 . 1 1 12 12 LYS HB2 H 1 2.03 . . 2 . . . . 12 LYS HB2 . 17015 1 99 . 1 1 12 12 LYS HB3 H 1 2.03 . . 2 . . . . 12 LYS HB3 . 17015 1 100 . 1 1 12 12 LYS HD2 H 1 1.92 . . 2 . . . . 12 LYS HD2 . 17015 1 101 . 1 1 12 12 LYS HD3 H 1 1.92 . . 2 . . . . 12 LYS HD3 . 17015 1 102 . 1 1 12 12 LYS HE2 H 1 3.04 . . 2 . . . . 12 LYS HE2 . 17015 1 103 . 1 1 12 12 LYS HE3 H 1 3.04 . . 2 . . . . 12 LYS HE3 . 17015 1 104 . 1 1 12 12 LYS HG2 H 1 1.43 . . 2 . . . . 12 LYS HG2 . 17015 1 105 . 1 1 12 12 LYS HG3 H 1 1.43 . . 2 . . . . 12 LYS HG3 . 17015 1 106 . 1 1 12 12 LYS CA C 13 58.1 . . 1 . . . . 12 LYS CA . 17015 1 107 . 1 1 13 13 VAL H H 1 8.72 . . 1 . . . . 13 VAL H . 17015 1 108 . 1 1 13 13 VAL HA H 1 3.67 . . 1 . . . . 13 VAL HA . 17015 1 109 . 1 1 13 13 VAL HB H 1 2.27 . . 1 . . . . 13 VAL HB . 17015 1 110 . 1 1 13 13 VAL HG11 H 1 1.13 . . 2 . . . . 13 VAL MG1 . 17015 1 111 . 1 1 13 13 VAL HG12 H 1 1.13 . . 2 . . . . 13 VAL MG1 . 17015 1 112 . 1 1 13 13 VAL HG13 H 1 1.13 . . 2 . . . . 13 VAL MG1 . 17015 1 113 . 1 1 13 13 VAL HG21 H 1 1.02 . . 2 . . . . 13 VAL MG2 . 17015 1 114 . 1 1 13 13 VAL HG22 H 1 1.02 . . 2 . . . . 13 VAL MG2 . 17015 1 115 . 1 1 13 13 VAL HG23 H 1 1.02 . . 2 . . . . 13 VAL MG2 . 17015 1 116 . 1 1 13 13 VAL CA C 13 66.1 . . 1 . . . . 13 VAL CA . 17015 1 117 . 1 1 14 14 ALA H H 1 8.30 . . 1 . . . . 14 ALA H . 17015 1 118 . 1 1 14 14 ALA HA H 1 4.11 . . 1 . . . . 14 ALA HA . 17015 1 119 . 1 1 14 14 ALA HB1 H 1 1.63 . . 1 . . . . 14 ALA MB . 17015 1 120 . 1 1 14 14 ALA HB2 H 1 1.63 . . 1 . . . . 14 ALA MB . 17015 1 121 . 1 1 14 14 ALA HB3 H 1 1.63 . . 1 . . . . 14 ALA MB . 17015 1 122 . 1 1 14 14 ALA CA C 13 54.7 . . 1 . . . . 14 ALA CA . 17015 1 123 . 1 1 15 15 LYS H H 1 8.19 . . 1 . . . . 15 LYS H . 17015 1 124 . 1 1 15 15 LYS HA H 1 4.15 . . 1 . . . . 15 LYS HA . 17015 1 125 . 1 1 15 15 LYS HB2 H 1 2.08 . . 2 . . . . 15 LYS HB2 . 17015 1 126 . 1 1 15 15 LYS HB3 H 1 2.01 . . 2 . . . . 15 LYS HB3 . 17015 1 127 . 1 1 15 15 LYS HD2 H 1 1.79 . . 2 . . . . 15 LYS HD2 . 17015 1 128 . 1 1 15 15 LYS HD3 H 1 1.79 . . 2 . . . . 15 LYS HD3 . 17015 1 129 . 1 1 15 15 LYS HE2 H 1 3.07 . . 2 . . . . 15 LYS HE2 . 17015 1 130 . 1 1 15 15 LYS HE3 H 1 3.07 . . 2 . . . . 15 LYS HE3 . 17015 1 131 . 1 1 15 15 LYS HG2 H 1 1.62 . . 2 . . . . 15 LYS HG2 . 17015 1 132 . 1 1 15 15 LYS HG3 H 1 1.62 . . 2 . . . . 15 LYS HG3 . 17015 1 133 . 1 1 15 15 LYS CA C 13 58.2 . . 1 . . . . 15 LYS CA . 17015 1 134 . 1 1 16 16 THR H H 1 8.02 . . 1 . . . . 16 THR H . 17015 1 135 . 1 1 16 16 THR HA H 1 4.05 . . 1 . . . . 16 THR HA . 17015 1 136 . 1 1 16 16 THR HB H 1 4.61 . . 1 . . . . 16 THR HB . 17015 1 137 . 1 1 16 16 THR HG21 H 1 1.37 . . 1 . . . . 16 THR MG . 17015 1 138 . 1 1 16 16 THR HG22 H 1 1.37 . . 1 . . . . 16 THR MG . 17015 1 139 . 1 1 16 16 THR HG23 H 1 1.37 . . 1 . . . . 16 THR MG . 17015 1 140 . 1 1 16 16 THR CA C 13 66.1 . . 1 . . . . 16 THR CA . 17015 1 141 . 1 1 17 17 VAL H H 1 8.66 . . 1 . . . . 17 VAL H . 17015 1 142 . 1 1 17 17 VAL HA H 1 3.74 . . 1 . . . . 17 VAL HA . 17015 1 143 . 1 1 17 17 VAL HB H 1 2.26 . . 1 . . . . 17 VAL HB . 17015 1 144 . 1 1 17 17 VAL HG11 H 1 1.14 . . 2 . . . . 17 VAL MG1 . 17015 1 145 . 1 1 17 17 VAL HG12 H 1 1.14 . . 2 . . . . 17 VAL MG1 . 17015 1 146 . 1 1 17 17 VAL HG13 H 1 1.14 . . 2 . . . . 17 VAL MG1 . 17015 1 147 . 1 1 17 17 VAL HG21 H 1 1.04 . . 2 . . . . 17 VAL MG2 . 17015 1 148 . 1 1 17 17 VAL HG22 H 1 1.04 . . 2 . . . . 17 VAL MG2 . 17015 1 149 . 1 1 17 17 VAL HG23 H 1 1.04 . . 2 . . . . 17 VAL MG2 . 17015 1 150 . 1 1 17 17 VAL CA C 13 65.6 . . 1 . . . . 17 VAL CA . 17015 1 151 . 1 1 18 18 ALA H H 1 8.25 . . 1 . . . . 18 ALA H . 17015 1 152 . 1 1 18 18 ALA HA H 1 4.19 . . 1 . . . . 18 ALA HA . 17015 1 153 . 1 1 18 18 ALA HB1 H 1 1.63 . . 1 . . . . 18 ALA MB . 17015 1 154 . 1 1 18 18 ALA HB2 H 1 1.63 . . 1 . . . . 18 ALA MB . 17015 1 155 . 1 1 18 18 ALA HB3 H 1 1.63 . . 1 . . . . 18 ALA MB . 17015 1 156 . 1 1 18 18 ALA CA C 13 54.1 . . 1 . . . . 18 ALA CA . 17015 1 157 . 1 1 19 19 LYS H H 1 7.98 . . 1 . . . . 19 LYS H . 17015 1 158 . 1 1 19 19 LYS HA H 1 4.19 . . 1 . . . . 19 LYS HA . 17015 1 159 . 1 1 19 19 LYS HB2 H 1 2.15 . . 2 . . . . 19 LYS HB2 . 17015 1 160 . 1 1 19 19 LYS HB3 H 1 2.09 . . 2 . . . . 19 LYS HB3 . 17015 1 161 . 1 1 19 19 LYS HD2 H 1 1.84 . . 2 . . . . 19 LYS HD2 . 17015 1 162 . 1 1 19 19 LYS HD3 H 1 1.84 . . 2 . . . . 19 LYS HD3 . 17015 1 163 . 1 1 19 19 LYS HE2 H 1 3.09 . . 2 . . . . 19 LYS HE2 . 17015 1 164 . 1 1 19 19 LYS HE3 H 1 3.09 . . 2 . . . . 19 LYS HE3 . 17015 1 165 . 1 1 19 19 LYS HG2 H 1 1.63 . . 2 . . . . 19 LYS HG2 . 17015 1 166 . 1 1 19 19 LYS HG3 H 1 1.63 . . 2 . . . . 19 LYS HG3 . 17015 1 167 . 1 1 19 19 LYS CA C 13 58.2 . . 1 . . . . 19 LYS CA . 17015 1 168 . 1 1 20 20 GLN H H 1 8.13 . . 1 . . . . 20 GLN H . 17015 1 169 . 1 1 20 20 GLN HA H 1 4.26 . . 1 . . . . 20 GLN HA . 17015 1 170 . 1 1 20 20 GLN HB2 H 1 2.36 . . 2 . . . . 20 GLN HB2 . 17015 1 171 . 1 1 20 20 GLN HB3 H 1 2.30 . . 2 . . . . 20 GLN HB3 . 17015 1 172 . 1 1 20 20 GLN HE21 H 1 7.25 . . 2 . . . . 20 GLN HE21 . 17015 1 173 . 1 1 20 20 GLN HE22 H 1 6.72 . . 2 . . . . 20 GLN HE22 . 17015 1 174 . 1 1 20 20 GLN HG2 H 1 2.59 . . 2 . . . . 20 GLN HG2 . 17015 1 175 . 1 1 20 20 GLN HG3 H 1 2.59 . . 2 . . . . 20 GLN HG3 . 17015 1 176 . 1 1 20 20 GLN CA C 13 57.0 . . 1 . . . . 20 GLN CA . 17015 1 177 . 1 1 21 21 ALA H H 1 8.75 . . 1 . . . . 21 ALA H . 17015 1 178 . 1 1 21 21 ALA HA H 1 4.21 . . 1 . . . . 21 ALA HA . 17015 1 179 . 1 1 21 21 ALA HB1 H 1 1.59 . . 1 . . . . 21 ALA MB . 17015 1 180 . 1 1 21 21 ALA HB2 H 1 1.59 . . 1 . . . . 21 ALA MB . 17015 1 181 . 1 1 21 21 ALA HB3 H 1 1.59 . . 1 . . . . 21 ALA MB . 17015 1 182 . 1 1 21 21 ALA CA C 13 54.0 . . 1 . . . . 21 ALA CA . 17015 1 183 . 1 1 22 22 ALA H H 1 8.15 . . 1 . . . . 22 ALA H . 17015 1 184 . 1 1 22 22 ALA HA H 1 4.28 . . 1 . . . . 22 ALA HA . 17015 1 185 . 1 1 22 22 ALA HB1 H 1 1.65 . . 1 . . . . 22 ALA MB . 17015 1 186 . 1 1 22 22 ALA HB2 H 1 1.65 . . 1 . . . . 22 ALA MB . 17015 1 187 . 1 1 22 22 ALA HB3 H 1 1.65 . . 1 . . . . 22 ALA MB . 17015 1 188 . 1 1 22 22 ALA CA C 13 53.7 . . 1 . . . . 22 ALA CA . 17015 1 189 . 1 1 23 23 LYS H H 1 7.95 . . 1 . . . . 23 LYS H . 17015 1 190 . 1 1 23 23 LYS HA H 1 4.22 . . 1 . . . . 23 LYS HA . 17015 1 191 . 1 1 23 23 LYS HB2 H 1 2.08 . . 2 . . . . 23 LYS HB2 . 17015 1 192 . 1 1 23 23 LYS HB3 H 1 2.08 . . 2 . . . . 23 LYS HB3 . 17015 1 193 . 1 1 23 23 LYS HD2 H 1 1.83 . . 2 . . . . 23 LYS HD2 . 17015 1 194 . 1 1 23 23 LYS HD3 H 1 1.77 . . 2 . . . . 23 LYS HD3 . 17015 1 195 . 1 1 23 23 LYS HE2 H 1 3.09 . . 2 . . . . 23 LYS HE2 . 17015 1 196 . 1 1 23 23 LYS HE3 H 1 3.09 . . 2 . . . . 23 LYS HE3 . 17015 1 197 . 1 1 23 23 LYS HG2 H 1 1.58 . . 2 . . . . 23 LYS HG2 . 17015 1 198 . 1 1 23 23 LYS HG3 H 1 1.58 . . 2 . . . . 23 LYS HG3 . 17015 1 199 . 1 1 23 23 LYS CA C 13 57.6 . . 1 . . . . 23 LYS CA . 17015 1 200 . 1 1 24 24 GLN H H 1 8.17 . . 1 . . . . 24 GLN H . 17015 1 201 . 1 1 24 24 GLN HA H 1 4.29 . . 1 . . . . 24 GLN HA . 17015 1 202 . 1 1 24 24 GLN HB2 H 1 2.29 . . 2 . . . . 24 GLN HB2 . 17015 1 203 . 1 1 24 24 GLN HB3 H 1 2.29 . . 2 . . . . 24 GLN HB3 . 17015 1 204 . 1 1 24 24 GLN HE21 H 1 7.31 . . 2 . . . . 24 GLN HE21 . 17015 1 205 . 1 1 24 24 GLN HE22 H 1 6.74 . . 2 . . . . 24 GLN HE22 . 17015 1 206 . 1 1 24 24 GLN HG2 H 1 2.57 . . 2 . . . . 24 GLN HG2 . 17015 1 207 . 1 1 24 24 GLN HG3 H 1 2.57 . . 2 . . . . 24 GLN HG3 . 17015 1 208 . 1 1 24 24 GLN CA C 13 56.7 . . 1 . . . . 24 GLN CA . 17015 1 209 . 1 1 25 25 GLY H H 1 8.35 . . 1 . . . . 25 GLY H . 17015 1 210 . 1 1 25 25 GLY HA2 H 1 4.10 . . 2 . . . . 25 GLY HA2 . 17015 1 211 . 1 1 25 25 GLY HA3 H 1 4.02 . . 2 . . . . 25 GLY HA3 . 17015 1 212 . 1 1 25 25 GLY CA C 13 45.4 . . 1 . . . . 25 GLY CA . 17015 1 213 . 1 1 26 26 ALA H H 1 8.03 . . 1 . . . . 26 ALA H . 17015 1 214 . 1 1 26 26 ALA HA H 1 4.28 . . 1 . . . . 26 ALA HA . 17015 1 215 . 1 1 26 26 ALA HB1 H 1 1.58 . . 1 . . . . 26 ALA MB . 17015 1 216 . 1 1 26 26 ALA HB2 H 1 1.58 . . 1 . . . . 26 ALA MB . 17015 1 217 . 1 1 26 26 ALA HB3 H 1 1.58 . . 1 . . . . 26 ALA MB . 17015 1 218 . 1 1 26 26 ALA CA C 13 53.6 . . 1 . . . . 26 ALA CA . 17015 1 219 . 1 1 27 27 LYS H H 1 7.92 . . 1 . . . . 27 LYS H . 17015 1 220 . 1 1 27 27 LYS HA H 1 4.10 . . 1 . . . . 27 LYS HA . 17015 1 221 . 1 1 27 27 LYS HB2 H 1 1.92 . . 2 . . . . 27 LYS HB2 . 17015 1 222 . 1 1 27 27 LYS HB3 H 1 1.92 . . 2 . . . . 27 LYS HB3 . 17015 1 223 . 1 1 27 27 LYS HD2 H 1 1.75 . . 2 . . . . 27 LYS HD2 . 17015 1 224 . 1 1 27 27 LYS HD3 H 1 1.75 . . 2 . . . . 27 LYS HD3 . 17015 1 225 . 1 1 27 27 LYS HE2 H 1 3.06 . . 2 . . . . 27 LYS HE2 . 17015 1 226 . 1 1 27 27 LYS HE3 H 1 3.06 . . 2 . . . . 27 LYS HE3 . 17015 1 227 . 1 1 27 27 LYS HG2 H 1 1.58 . . 2 . . . . 27 LYS HG2 . 17015 1 228 . 1 1 27 27 LYS HG3 H 1 1.58 . . 2 . . . . 27 LYS HG3 . 17015 1 229 . 1 1 27 27 LYS CA C 13 57.4 . . 1 . . . . 27 LYS CA . 17015 1 230 . 1 1 28 28 TYR H H 1 7.86 . . 1 . . . . 28 TYR H . 17015 1 231 . 1 1 28 28 TYR HA H 1 4.46 . . 1 . . . . 28 TYR HA . 17015 1 232 . 1 1 28 28 TYR HB2 H 1 3.35 . . 2 . . . . 28 TYR HB2 . 17015 1 233 . 1 1 28 28 TYR HB3 H 1 3.19 . . 2 . . . . 28 TYR HB3 . 17015 1 234 . 1 1 28 28 TYR HD1 H 1 7.25 . . 3 . . . . 28 TYR HD1 . 17015 1 235 . 1 1 28 28 TYR HD2 H 1 7.25 . . 3 . . . . 28 TYR HD2 . 17015 1 236 . 1 1 28 28 TYR HE1 H 1 6.92 . . 3 . . . . 28 TYR HE1 . 17015 1 237 . 1 1 28 28 TYR HE2 H 1 6.92 . . 3 . . . . 28 TYR HE2 . 17015 1 238 . 1 1 28 28 TYR CA C 13 59.2 . . 1 . . . . 28 TYR CA . 17015 1 239 . 1 1 29 29 VAL H H 1 7.90 . . 1 . . . . 29 VAL H . 17015 1 240 . 1 1 29 29 VAL HA H 1 3.84 . . 1 . . . . 29 VAL HA . 17015 1 241 . 1 1 29 29 VAL HB H 1 2.32 . . 1 . . . . 29 VAL HB . 17015 1 242 . 1 1 29 29 VAL HG11 H 1 1.20 . . 2 . . . . 29 VAL MG1 . 17015 1 243 . 1 1 29 29 VAL HG12 H 1 1.20 . . 2 . . . . 29 VAL MG1 . 17015 1 244 . 1 1 29 29 VAL HG13 H 1 1.20 . . 2 . . . . 29 VAL MG1 . 17015 1 245 . 1 1 29 29 VAL HG21 H 1 1.06 . . 2 . . . . 29 VAL MG2 . 17015 1 246 . 1 1 29 29 VAL HG22 H 1 1.06 . . 2 . . . . 29 VAL MG2 . 17015 1 247 . 1 1 29 29 VAL HG23 H 1 1.06 . . 2 . . . . 29 VAL MG2 . 17015 1 248 . 1 1 29 29 VAL CA C 13 64.3 . . 1 . . . . 29 VAL CA . 17015 1 249 . 1 1 30 30 VAL H H 1 8.20 . . 1 . . . . 30 VAL H . 17015 1 250 . 1 1 30 30 VAL HA H 1 3.90 . . 1 . . . . 30 VAL HA . 17015 1 251 . 1 1 30 30 VAL HB H 1 2.20 . . 1 . . . . 30 VAL HB . 17015 1 252 . 1 1 30 30 VAL HG11 H 1 1.14 . . 2 . . . . 30 VAL MG1 . 17015 1 253 . 1 1 30 30 VAL HG12 H 1 1.14 . . 2 . . . . 30 VAL MG1 . 17015 1 254 . 1 1 30 30 VAL HG13 H 1 1.14 . . 2 . . . . 30 VAL MG1 . 17015 1 255 . 1 1 30 30 VAL HG21 H 1 1.06 . . 2 . . . . 30 VAL MG2 . 17015 1 256 . 1 1 30 30 VAL HG22 H 1 1.06 . . 2 . . . . 30 VAL MG2 . 17015 1 257 . 1 1 30 30 VAL HG23 H 1 1.06 . . 2 . . . . 30 VAL MG2 . 17015 1 258 . 1 1 30 30 VAL CA C 13 64.3 . . 1 . . . . 30 VAL CA . 17015 1 259 . 1 1 31 31 ASN H H 1 8.15 . . 1 . . . . 31 ASN H . 17015 1 260 . 1 1 31 31 ASN HA H 1 4.61 . . 1 . . . . 31 ASN HA . 17015 1 261 . 1 1 31 31 ASN HB2 H 1 2.95 . . 2 . . . . 31 ASN HB2 . 17015 1 262 . 1 1 31 31 ASN HB3 H 1 2.88 . . 2 . . . . 31 ASN HB3 . 17015 1 263 . 1 1 31 31 ASN HD21 H 1 7.54 . . 2 . . . . 31 ASN HD21 . 17015 1 264 . 1 1 31 31 ASN HD22 H 1 6.73 . . 2 . . . . 31 ASN HD22 . 17015 1 265 . 1 1 31 31 ASN CA C 13 54.6 . . 1 . . . . 31 ASN CA . 17015 1 266 . 1 1 32 32 LYS H H 1 8.15 . . 1 . . . . 32 LYS H . 17015 1 267 . 1 1 32 32 LYS HA H 1 4.17 . . 1 . . . . 32 LYS HA . 17015 1 268 . 1 1 32 32 LYS HB2 H 1 1.96 . . 2 . . . . 32 LYS HB2 . 17015 1 269 . 1 1 32 32 LYS HB3 H 1 1.94 . . 2 . . . . 32 LYS HB3 . 17015 1 270 . 1 1 32 32 LYS HD2 H 1 1.76 . . 2 . . . . 32 LYS HD2 . 17015 1 271 . 1 1 32 32 LYS HD3 H 1 1.76 . . 2 . . . . 32 LYS HD3 . 17015 1 272 . 1 1 32 32 LYS HE2 H 1 3.06 . . 2 . . . . 32 LYS HE2 . 17015 1 273 . 1 1 32 32 LYS HE3 H 1 3.06 . . 2 . . . . 32 LYS HE3 . 17015 1 274 . 1 1 32 32 LYS HG2 H 1 1.50 . . 2 . . . . 32 LYS HG2 . 17015 1 275 . 1 1 32 32 LYS HG3 H 1 1.50 . . 2 . . . . 32 LYS HG3 . 17015 1 276 . 1 1 32 32 LYS CA C 13 57.0 . . 1 . . . . 32 LYS CA . 17015 1 277 . 1 1 33 33 GLN H H 1 8.31 . . 1 . . . . 33 GLN H . 17015 1 278 . 1 1 33 33 GLN HA H 1 4.27 . . 1 . . . . 33 GLN HA . 17015 1 279 . 1 1 33 33 GLN HB2 H 1 2.28 . . 2 . . . . 33 GLN HB2 . 17015 1 280 . 1 1 33 33 GLN HB3 H 1 2.28 . . 2 . . . . 33 GLN HB3 . 17015 1 281 . 1 1 33 33 GLN HE21 H 1 7.18 . . 2 . . . . 33 GLN HE21 . 17015 1 282 . 1 1 33 33 GLN HE22 H 1 6.62 . . 2 . . . . 33 GLN HE22 . 17015 1 283 . 1 1 33 33 GLN HG2 H 1 2.53 . . 2 . . . . 33 GLN HG2 . 17015 1 284 . 1 1 33 33 GLN HG3 H 1 2.53 . . 2 . . . . 33 GLN HG3 . 17015 1 285 . 1 1 33 33 GLN CA C 13 56.8 . . 1 . . . . 33 GLN CA . 17015 1 286 . 1 1 34 34 MET H H 1 8.20 . . 1 . . . . 34 MET H . 17015 1 287 . 1 1 34 34 MET HA H 1 4.46 . . 1 . . . . 34 MET HA . 17015 1 288 . 1 1 34 34 MET HB2 H 1 2.26 . . 2 . . . . 34 MET HB2 . 17015 1 289 . 1 1 34 34 MET HB3 H 1 2.26 . . 2 . . . . 34 MET HB3 . 17015 1 290 . 1 1 34 34 MET HE1 H 1 2.24 . . 1 . . . . 34 MET ME . 17015 1 291 . 1 1 34 34 MET HE2 H 1 2.24 . . 1 . . . . 34 MET ME . 17015 1 292 . 1 1 34 34 MET HE3 H 1 2.24 . . 1 . . . . 34 MET ME . 17015 1 293 . 1 1 34 34 MET HG2 H 1 2.81 . . 2 . . . . 34 MET HG2 . 17015 1 294 . 1 1 34 34 MET HG3 H 1 2.68 . . 2 . . . . 34 MET HG3 . 17015 1 295 . 1 1 34 34 MET CA C 13 55.7 . . 1 . . . . 34 MET CA . 17015 1 296 . 1 1 35 35 GLU H H 1 7.93 . . 1 . . . . 35 GLU H . 17015 1 297 . 1 1 35 35 GLU HA H 1 4.38 . . 1 . . . . 35 GLU HA . 17015 1 298 . 1 1 35 35 GLU HB2 H 1 2.29 . . 2 . . . . 35 GLU HB2 . 17015 1 299 . 1 1 35 35 GLU HB3 H 1 2.19 . . 2 . . . . 35 GLU HB3 . 17015 1 300 . 1 1 35 35 GLU HG2 H 1 2.68 . . 2 . . . . 35 GLU HG2 . 17015 1 301 . 1 1 35 35 GLU HG3 H 1 2.59 . . 2 . . . . 35 GLU HG3 . 17015 1 302 . 1 1 35 35 GLU CA C 13 55.0 . . 1 . . . . 35 GLU CA . 17015 1 stop_ save_