data_34417 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34417 _Entry.Title ; M-TRTX-Preg1a (Poecilotheria regalis) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-16 _Entry.Accession_date 2019-07-16 _Entry.Last_release_date 2020-07-13 _Entry.Original_release_date 2020-07-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Meudal H. . . . 34417 2 C. Landon C. . . . 34417 3 A. Delmas A. F. . . 34417 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GPCR . 34417 TOXIN . 34417 'animal toxin' . 34417 'melanocortin receptor' . 34417 screening . 34417 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34417 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 34417 '15N chemical shifts' 25 34417 '1H chemical shifts' 174 34417 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 . . 2020-07-20 . original BMRB . 34417 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6SAA 'BMRB Entry Tracking System' 34417 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34417 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32602722 _Citation.DOI 10.1021/acs.jmedchem.0c00485 _Citation.Full_citation . _Citation.Title ; A Venomics approach coupled to high-throughput toxin production strategies identifies the first venom-derived melanocortin receptor agonists. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM JMCMAR _Citation.Journal_ISSN 0022-2623 _Citation.Journal_CSD 0151 _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 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Reynaud S. . . . 34417 1 2 J. Ciolek J. . . . 34417 1 3 M. Degueldre M. . . . 34417 1 4 N. Saez N. J. . . 34417 1 5 A. Sequeira A. F. . . 34417 1 6 Y. Duhoo Y. . . . 34417 1 7 J. Bras J. L.A. . . 34417 1 8 H. Meudal H. . . . 34417 1 9 M. 'Cabo Diez' M. . . . 34417 1 10 V. 'Fernandez Pedrosa' V. . . . 34417 1 11 M. Verdenaud M. . . . 34417 1 12 J. Boeri J. . . . 34417 1 13 O. 'Pereira Ramos' O. . . . 34417 1 14 F. Ducancel F. . . . 34417 1 15 M. 'Vanden Driessche' M. . . . 34417 1 16 R. Fourmy R. . . . 34417 1 17 A. Violette A. . . . 34417 1 18 G. Upert G. . . . 34417 1 19 G. Mourier G. . . . 34417 1 20 A. Beck-Sickinger A. G. . . 34417 1 21 K. Morl K. . . . 34417 1 22 C. Landon C. . . . 34417 1 23 C. Fontes C. M.G.A. . . 34417 1 24 R. 'Minambres Herraiz' R. . . . 34417 1 25 R. 'Rodriguez de la Vega' R. C. . . 34417 1 26 S. Peigneur S. . . . 34417 1 27 J. Tytgat J. . . . 34417 1 28 L. Quinton L. . . . 34417 1 29 E. 'De Pauw' E. . . . 34417 1 30 R. Vincentelli R. . . . 34417 1 31 D. Servent D. . . . 34417 1 32 N. Gilles N. . . . 34417 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34417 _Assembly.ID 1 _Assembly.Name U1-theraphotoxin-Pf3 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 unit_1 1 $entity_1 A A yes . . . . . . 34417 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . . . 34417 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 34417 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 34417 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34417 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RCLHAGAACSGPIQKIPCCG TCSRRKCT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2927.543 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 34417 1 2 . CYS . 34417 1 3 . LEU . 34417 1 4 . HIS . 34417 1 5 . ALA . 34417 1 6 . GLY . 34417 1 7 . ALA . 34417 1 8 . ALA . 34417 1 9 . CYS . 34417 1 10 . SER . 34417 1 11 . GLY . 34417 1 12 . PRO . 34417 1 13 . ILE . 34417 1 14 . GLN . 34417 1 15 . LYS . 34417 1 16 . ILE . 34417 1 17 . PRO . 34417 1 18 . CYS . 34417 1 19 . CYS . 34417 1 20 . GLY . 34417 1 21 . THR . 34417 1 22 . CYS . 34417 1 23 . SER . 34417 1 24 . ARG . 34417 1 25 . ARG . 34417 1 26 . LYS . 34417 1 27 . CYS . 34417 1 28 . THR . 34417 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 . ARG 1 1 34417 1 . CYS 2 2 34417 1 . LEU 3 3 34417 1 . HIS 4 4 34417 1 . ALA 5 5 34417 1 . GLY 6 6 34417 1 . ALA 7 7 34417 1 . ALA 8 8 34417 1 . CYS 9 9 34417 1 . SER 10 10 34417 1 . GLY 11 11 34417 1 . PRO 12 12 34417 1 . ILE 13 13 34417 1 . GLN 14 14 34417 1 . LYS 15 15 34417 1 . ILE 16 16 34417 1 . PRO 17 17 34417 1 . CYS 18 18 34417 1 . CYS 19 19 34417 1 . GLY 20 20 34417 1 . THR 21 21 34417 1 . CYS 22 22 34417 1 . SER 23 23 34417 1 . ARG 24 24 34417 1 . ARG 25 25 34417 1 . LYS 26 26 34417 1 . CYS 27 27 34417 1 . THR 28 28 34417 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 34417 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1971608 organism . 'Poecilotheria formosa' 'Poecilotheria formosa' . . Eukaryota Metazoa Poecilotheria formosa . . . . . . . . . . . . . 34417 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 34417 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34417 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34417 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [1-28]M-TRTX-Preg1a, 90% H2O/10% D2O' _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 [1-28]M-TRTX-Preg1a 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34417 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 34417 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . mM 34417 1 pH 4.5 . pH 34417 1 pressure 1 . atm 34417 1 temperature 298 . K 34417 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34417 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger et al.' . . 34417 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34417 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34417 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34417 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34417 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34417 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vranken et al.' . . 34417 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34417 3 . 'peak picking' 34417 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34417 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34417 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 700 . . . 34417 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 34417 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34417 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34417 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34417 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34417 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34417 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal direct 0.10132912 . . . . . 34417 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34417 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal direct 0.25144953 . . . . . 34417 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34417 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 34417 1 2 '2D 1H-1H NOESY' . . . 34417 1 3 '2D 1H-15N HSQC' . . . 34417 1 4 '2D 1H-13C HSQC' . . . 34417 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ARG HA H 1 4.119 0.000 . 1 . . . . A 1 ARG HA . 34417 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.927 0.000 . 1 . . . . A 1 ARG HB2 . 34417 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.877 0.000 . 1 . . . . A 1 ARG HB3 . 34417 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.594 0.000 . 1 . . . . A 1 ARG HG2 . 34417 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.594 0.000 . 1 . . . . A 1 ARG HG3 . 34417 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.188 0.000 . 1 . . . . A 1 ARG HD2 . 34417 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.188 0.000 . 1 . . . . A 1 ARG HD3 . 34417 1 8 . 1 . 1 1 1 ARG HE H 1 7.273 0.000 . 1 . . . . A 1 ARG HE . 34417 1 9 . 1 . 1 1 1 ARG CA C 13 54.995 0.000 . 1 . . . . A 1 ARG CA . 34417 1 10 . 1 . 1 1 1 ARG CB C 13 30.423 0.000 . 1 . . . . A 1 ARG CB . 34417 1 11 . 1 . 1 1 1 ARG CG C 13 26.021 0.000 . 1 . . . . A 1 ARG CG . 34417 1 12 . 1 . 1 2 2 CYS H H 1 8.555 0.000 . 1 . . . . A 2 CYS H . 34417 1 13 . 1 . 1 2 2 CYS HA H 1 5.041 0.000 . 1 . . . . A 2 CYS HA . 34417 1 14 . 1 . 1 2 2 CYS HB2 H 1 2.923 0.000 . 1 . . . . A 2 CYS HB2 . 34417 1 15 . 1 . 1 2 2 CYS HB3 H 1 2.995 0.000 . 1 . . . . A 2 CYS HB3 . 34417 1 16 . 1 . 1 2 2 CYS CA C 13 53.401 0.000 . 1 . . . . A 2 CYS CA . 34417 1 17 . 1 . 1 2 2 CYS CB C 13 42.273 0.000 . 1 . . . . A 2 CYS CB . 34417 1 18 . 1 . 1 2 2 CYS N N 15 119.487 0.000 . 1 . . . . A 2 CYS N . 34417 1 19 . 1 . 1 3 3 LEU H H 1 9.225 0.000 . 1 . . . . A 3 LEU H . 34417 1 20 . 1 . 1 3 3 LEU HA H 1 4.426 0.000 . 1 . . . . A 3 LEU HA . 34417 1 21 . 1 . 1 3 3 LEU HB2 H 1 2.148 0.000 . 1 . . . . A 3 LEU HB2 . 34417 1 22 . 1 . 1 3 3 LEU HB3 H 1 1.291 0.000 . 1 . . . . A 3 LEU HB3 . 34417 1 23 . 1 . 1 3 3 LEU HG H 1 1.405 0.000 . 1 . . . . A 3 LEU HG . 34417 1 24 . 1 . 1 3 3 LEU HD11 H 1 0.725 0.000 . 1 . . . . A 3 LEU HD11 . 34417 1 25 . 1 . 1 3 3 LEU HD12 H 1 0.725 0.000 . 1 . . . . A 3 LEU HD12 . 34417 1 26 . 1 . 1 3 3 LEU HD13 H 1 0.725 0.000 . 1 . . . . A 3 LEU HD13 . 34417 1 27 . 1 . 1 3 3 LEU HD21 H 1 0.827 0.000 . 1 . . . . A 3 LEU HD21 . 34417 1 28 . 1 . 1 3 3 LEU HD22 H 1 0.827 0.000 . 1 . . . . A 3 LEU HD22 . 34417 1 29 . 1 . 1 3 3 LEU HD23 H 1 0.827 0.000 . 1 . . . . A 3 LEU HD23 . 34417 1 30 . 1 . 1 3 3 LEU CA C 13 53.780 0.000 . 1 . . . . A 3 LEU CA . 34417 1 31 . 1 . 1 3 3 LEU CB C 13 42.807 0.000 . 1 . . . . A 3 LEU CB . 34417 1 32 . 1 . 1 3 3 LEU CG C 13 25.487 0.000 . 1 . . . . A 3 LEU CG . 34417 1 33 . 1 . 1 3 3 LEU CD1 C 13 21.669 0.000 . 1 . . . . A 3 LEU CD1 . 34417 1 34 . 1 . 1 3 3 LEU CD2 C 13 25.463 0.000 . 1 . . . . A 3 LEU CD2 . 34417 1 35 . 1 . 1 3 3 LEU N N 15 121.985 0.000 . 1 . . . . A 3 LEU N . 34417 1 36 . 1 . 1 4 4 HIS H H 1 8.847 0.000 . 1 . . . . A 4 HIS H . 34417 1 37 . 1 . 1 4 4 HIS HA H 1 4.372 0.000 . 1 . . . . A 4 HIS HA . 34417 1 38 . 1 . 1 4 4 HIS HB2 H 1 3.317 0.000 . 1 . . . . A 4 HIS HB2 . 34417 1 39 . 1 . 1 4 4 HIS HB3 H 1 3.237 0.000 . 1 . . . . A 4 HIS HB3 . 34417 1 40 . 1 . 1 4 4 HIS HD2 H 1 7.352 0.000 . 1 . . . . A 4 HIS HD2 . 34417 1 41 . 1 . 1 4 4 HIS HE1 H 1 8.579 0.000 . 1 . . . . A 4 HIS HE1 . 34417 1 42 . 1 . 1 4 4 HIS CA C 13 54.338 0.000 . 1 . . . . A 4 HIS CA . 34417 1 43 . 1 . 1 4 4 HIS CB C 13 29.167 0.000 . 1 . . . . A 4 HIS CB . 34417 1 44 . 1 . 1 4 4 HIS N N 15 124.354 0.000 . 1 . . . . A 4 HIS N . 34417 1 45 . 1 . 1 5 5 ALA H H 1 8.362 0.000 . 1 . . . . A 5 ALA H . 34417 1 46 . 1 . 1 5 5 ALA HA H 1 3.726 0.000 . 1 . . . . A 5 ALA HA . 34417 1 47 . 1 . 1 5 5 ALA HB1 H 1 1.291 0.000 . 1 . . . . A 5 ALA HB1 . 34417 1 48 . 1 . 1 5 5 ALA HB2 H 1 1.291 0.000 . 1 . . . . A 5 ALA HB2 . 34417 1 49 . 1 . 1 5 5 ALA HB3 H 1 1.291 0.000 . 1 . . . . A 5 ALA HB3 . 34417 1 50 . 1 . 1 5 5 ALA CA C 13 53.241 0.000 . 1 . . . . A 5 ALA CA . 34417 1 51 . 1 . 1 5 5 ALA CB C 13 17.946 0.000 . 1 . . . . A 5 ALA CB . 34417 1 52 . 1 . 1 5 5 ALA N N 15 124.066 0.000 . 1 . . . . A 5 ALA N . 34417 1 53 . 1 . 1 6 6 GLY H H 1 9.181 0.000 . 1 . . . . A 6 GLY H . 34417 1 54 . 1 . 1 6 6 GLY HA2 H 1 3.520 0.000 . 1 . . . . A 6 GLY HA2 . 34417 1 55 . 1 . 1 6 6 GLY HA3 H 1 4.505 0.000 . 1 . . . . A 6 GLY HA3 . 34417 1 56 . 1 . 1 6 6 GLY CA C 13 44.333 0.000 . 1 . . . . A 6 GLY CA . 34417 1 57 . 1 . 1 6 6 GLY N N 15 113.963 0.000 . 1 . . . . A 6 GLY N . 34417 1 58 . 1 . 1 7 7 ALA H H 1 7.597 0.000 . 1 . . . . A 7 ALA H . 34417 1 59 . 1 . 1 7 7 ALA HA H 1 4.264 0.000 . 1 . . . . A 7 ALA HA . 34417 1 60 . 1 . 1 7 7 ALA HB1 H 1 1.400 0.000 . 1 . . . . A 7 ALA HB1 . 34417 1 61 . 1 . 1 7 7 ALA HB2 H 1 1.400 0.000 . 1 . . . . A 7 ALA HB2 . 34417 1 62 . 1 . 1 7 7 ALA HB3 H 1 1.400 0.000 . 1 . . . . A 7 ALA HB3 . 34417 1 63 . 1 . 1 7 7 ALA CA C 13 51.577 0.000 . 1 . . . . A 7 ALA CA . 34417 1 64 . 1 . 1 7 7 ALA CB C 13 20.424 0.000 . 1 . . . . A 7 ALA CB . 34417 1 65 . 1 . 1 7 7 ALA N N 15 125.047 0.000 . 1 . . . . A 7 ALA N . 34417 1 66 . 1 . 1 8 8 ALA H H 1 8.384 0.000 . 1 . . . . A 8 ALA H . 34417 1 67 . 1 . 1 8 8 ALA HA H 1 4.560 0.000 . 1 . . . . A 8 ALA HA . 34417 1 68 . 1 . 1 8 8 ALA HB1 H 1 1.405 0.000 . 1 . . . . A 8 ALA HB1 . 34417 1 69 . 1 . 1 8 8 ALA HB2 H 1 1.405 0.000 . 1 . . . . A 8 ALA HB2 . 34417 1 70 . 1 . 1 8 8 ALA HB3 H 1 1.405 0.000 . 1 . . . . A 8 ALA HB3 . 34417 1 71 . 1 . 1 8 8 ALA CA C 13 51.991 0.000 . 1 . . . . A 8 ALA CA . 34417 1 72 . 1 . 1 8 8 ALA CB C 13 18.637 0.000 . 1 . . . . A 8 ALA CB . 34417 1 73 . 1 . 1 8 8 ALA N N 15 124.843 0.000 . 1 . . . . A 8 ALA N . 34417 1 74 . 1 . 1 9 9 CYS H H 1 7.977 0.000 . 1 . . . . A 9 CYS H . 34417 1 75 . 1 . 1 9 9 CYS HA H 1 4.841 0.000 . 1 . . . . A 9 CYS HA . 34417 1 76 . 1 . 1 9 9 CYS HB2 H 1 3.188 0.000 . 1 . . . . A 9 CYS HB2 . 34417 1 77 . 1 . 1 9 9 CYS HB3 H 1 3.190 0.000 . 1 . . . . A 9 CYS HB3 . 34417 1 78 . 1 . 1 9 9 CYS CA C 13 53.980 0.000 . 1 . . . . A 9 CYS CA . 34417 1 79 . 1 . 1 9 9 CYS CB C 13 46.069 0.000 . 1 . . . . A 9 CYS CB . 34417 1 80 . 1 . 1 9 9 CYS N N 15 117.071 0.000 . 1 . . . . A 9 CYS N . 34417 1 81 . 1 . 1 10 10 SER H H 1 8.665 0.000 . 1 . . . . A 10 SER H . 34417 1 82 . 1 . 1 10 10 SER HA H 1 4.434 0.000 . 1 . . . . A 10 SER HA . 34417 1 83 . 1 . 1 10 10 SER HB2 H 1 3.905 0.000 . 1 . . . . A 10 SER HB2 . 34417 1 84 . 1 . 1 10 10 SER HB3 H 1 3.905 0.000 . 1 . . . . A 10 SER HB3 . 34417 1 85 . 1 . 1 10 10 SER CA C 13 58.543 0.000 . 1 . . . . A 10 SER CA . 34417 1 86 . 1 . 1 10 10 SER CB C 13 63.862 0.000 . 1 . . . . A 10 SER CB . 34417 1 87 . 1 . 1 10 10 SER N N 15 116.645 0.000 . 1 . . . . A 10 SER N . 34417 1 88 . 1 . 1 11 11 GLY H H 1 8.191 0.000 . 1 . . . . A 11 GLY H . 34417 1 89 . 1 . 1 11 11 GLY HA2 H 1 4.347 0.000 . 1 . . . . A 11 GLY HA2 . 34417 1 90 . 1 . 1 11 11 GLY HA3 H 1 3.941 0.000 . 1 . . . . A 11 GLY HA3 . 34417 1 91 . 1 . 1 11 11 GLY CA C 13 44.568 0.000 . 1 . . . . A 11 GLY CA . 34417 1 92 . 1 . 1 11 11 GLY N N 15 112.927 0.000 . 1 . . . . A 11 GLY N . 34417 1 93 . 1 . 1 12 12 PRO HA H 1 4.373 0.000 . 1 . . . . A 12 PRO HA . 34417 1 94 . 1 . 1 12 12 PRO HB2 H 1 2.332 0.000 . 1 . . . . A 12 PRO HB2 . 34417 1 95 . 1 . 1 12 12 PRO HB3 H 1 1.976 0.000 . 1 . . . . A 12 PRO HB3 . 34417 1 96 . 1 . 1 12 12 PRO HG2 H 1 2.049 0.000 . 1 . . . . A 12 PRO HG2 . 34417 1 97 . 1 . 1 12 12 PRO HG3 H 1 2.049 0.000 . 1 . . . . A 12 PRO HG3 . 34417 1 98 . 1 . 1 12 12 PRO HD2 H 1 3.588 0.000 . 1 . . . . A 12 PRO HD2 . 34417 1 99 . 1 . 1 12 12 PRO HD3 H 1 3.770 0.000 . 1 . . . . A 12 PRO HD3 . 34417 1 100 . 1 . 1 12 12 PRO CA C 13 63.867 0.000 . 1 . . . . A 12 PRO CA . 34417 1 101 . 1 . 1 12 12 PRO CB C 13 31.810 0.000 . 1 . . . . A 12 PRO CB . 34417 1 102 . 1 . 1 12 12 PRO CG C 13 26.510 0.000 . 1 . . . . A 12 PRO CG . 34417 1 103 . 1 . 1 12 12 PRO CD C 13 49.283 0.000 . 1 . . . . A 12 PRO CD . 34417 1 104 . 1 . 1 13 13 ILE H H 1 7.784 0.000 . 1 . . . . A 13 ILE H . 34417 1 105 . 1 . 1 13 13 ILE HA H 1 4.239 0.000 . 1 . . . . A 13 ILE HA . 34417 1 106 . 1 . 1 13 13 ILE HB H 1 1.883 0.000 . 1 . . . . A 13 ILE HB . 34417 1 107 . 1 . 1 13 13 ILE HG12 H 1 1.358 0.000 . 1 . . . . A 13 ILE HG12 . 34417 1 108 . 1 . 1 13 13 ILE HG13 H 1 1.093 0.000 . 1 . . . . A 13 ILE HG13 . 34417 1 109 . 1 . 1 13 13 ILE HG21 H 1 0.818 0.000 . 1 . . . . A 13 ILE HG21 . 34417 1 110 . 1 . 1 13 13 ILE HG22 H 1 0.818 0.000 . 1 . . . . A 13 ILE HG22 . 34417 1 111 . 1 . 1 13 13 ILE HG23 H 1 0.818 0.000 . 1 . . . . A 13 ILE HG23 . 34417 1 112 . 1 . 1 13 13 ILE HD11 H 1 0.818 0.000 . 1 . . . . A 13 ILE HD11 . 34417 1 113 . 1 . 1 13 13 ILE HD12 H 1 0.818 0.000 . 1 . . . . A 13 ILE HD12 . 34417 1 114 . 1 . 1 13 13 ILE HD13 H 1 0.818 0.000 . 1 . . . . A 13 ILE HD13 . 34417 1 115 . 1 . 1 13 13 ILE CA C 13 59.983 0.000 . 1 . . . . A 13 ILE CA . 34417 1 116 . 1 . 1 13 13 ILE CB C 13 37.757 0.000 . 1 . . . . A 13 ILE CB . 34417 1 117 . 1 . 1 13 13 ILE CG1 C 13 26.669 0.000 . 1 . . . . A 13 ILE CG1 . 34417 1 118 . 1 . 1 13 13 ILE CG2 C 13 16.982 0.000 . 1 . . . . A 13 ILE CG2 . 34417 1 119 . 1 . 1 13 13 ILE CD1 C 13 12.243 0.000 . 1 . . . . A 13 ILE CD1 . 34417 1 120 . 1 . 1 13 13 ILE N N 15 118.436 0.000 . 1 . . . . A 13 ILE N . 34417 1 121 . 1 . 1 14 14 GLN H H 1 7.873 0.000 . 1 . . . . A 14 GLN H . 34417 1 122 . 1 . 1 14 14 GLN HA H 1 4.337 0.000 . 1 . . . . A 14 GLN HA . 34417 1 123 . 1 . 1 14 14 GLN HB2 H 1 2.101 0.000 . 1 . . . . A 14 GLN HB2 . 34417 1 124 . 1 . 1 14 14 GLN HB3 H 1 1.915 0.000 . 1 . . . . A 14 GLN HB3 . 34417 1 125 . 1 . 1 14 14 GLN HG2 H 1 2.188 0.000 . 1 . . . . A 14 GLN HG2 . 34417 1 126 . 1 . 1 14 14 GLN HG3 H 1 2.304 0.000 . 1 . . . . A 14 GLN HG3 . 34417 1 127 . 1 . 1 14 14 GLN HE21 H 1 8.115 0.000 . 1 . . . . A 14 GLN HE21 . 34417 1 128 . 1 . 1 14 14 GLN HE22 H 1 6.292 0.000 . 1 . . . . A 14 GLN HE22 . 34417 1 129 . 1 . 1 14 14 GLN CA C 13 54.798 0.000 . 1 . . . . A 14 GLN CA . 34417 1 130 . 1 . 1 14 14 GLN CB C 13 28.940 0.000 . 1 . . . . A 14 GLN CB . 34417 1 131 . 1 . 1 14 14 GLN CG C 13 32.536 0.000 . 1 . . . . A 14 GLN CG . 34417 1 132 . 1 . 1 14 14 GLN N N 15 125.435 0.000 . 1 . . . . A 14 GLN N . 34417 1 133 . 1 . 1 15 15 LYS H H 1 8.603 0.000 . 1 . . . . A 15 LYS H . 34417 1 134 . 1 . 1 15 15 LYS HA H 1 4.060 0.000 . 1 . . . . A 15 LYS HA . 34417 1 135 . 1 . 1 15 15 LYS HB2 H 1 1.787 0.000 . 1 . . . . A 15 LYS HB2 . 34417 1 136 . 1 . 1 15 15 LYS HB3 H 1 1.787 0.000 . 1 . . . . A 15 LYS HB3 . 34417 1 137 . 1 . 1 15 15 LYS HG2 H 1 1.474 0.000 . 1 . . . . A 15 LYS HG2 . 34417 1 138 . 1 . 1 15 15 LYS HG3 H 1 1.390 0.000 . 1 . . . . A 15 LYS HG3 . 34417 1 139 . 1 . 1 15 15 LYS HD2 H 1 1.652 0.000 . 1 . . . . A 15 LYS HD2 . 34417 1 140 . 1 . 1 15 15 LYS HD3 H 1 1.652 0.000 . 1 . . . . A 15 LYS HD3 . 34417 1 141 . 1 . 1 15 15 LYS HE2 H 1 2.953 0.000 . 1 . . . . A 15 LYS HE2 . 34417 1 142 . 1 . 1 15 15 LYS HE3 H 1 2.953 0.000 . 1 . . . . A 15 LYS HE3 . 34417 1 143 . 1 . 1 15 15 LYS CA C 13 58.080 0.000 . 1 . . . . A 15 LYS CA . 34417 1 144 . 1 . 1 15 15 LYS CB C 13 32.239 0.000 . 1 . . . . A 15 LYS CB . 34417 1 145 . 1 . 1 15 15 LYS CG C 13 24.488 0.000 . 1 . . . . A 15 LYS CG . 34417 1 146 . 1 . 1 15 15 LYS CD C 13 28.311 0.000 . 1 . . . . A 15 LYS CD . 34417 1 147 . 1 . 1 15 15 LYS CE C 13 41.550 0.000 . 1 . . . . A 15 LYS CE . 34417 1 148 . 1 . 1 15 15 LYS N N 15 125.588 0.000 . 1 . . . . A 15 LYS N . 34417 1 149 . 1 . 1 16 16 ILE H H 1 7.853 0.000 . 1 . . . . A 16 ILE H . 34417 1 150 . 1 . 1 16 16 ILE HA H 1 4.563 0.000 . 1 . . . . A 16 ILE HA . 34417 1 151 . 1 . 1 16 16 ILE HB H 1 1.780 0.000 . 1 . . . . A 16 ILE HB . 34417 1 152 . 1 . 1 16 16 ILE HG12 H 1 1.052 0.000 . 1 . . . . A 16 ILE HG12 . 34417 1 153 . 1 . 1 16 16 ILE HG13 H 1 1.405 0.000 . 1 . . . . A 16 ILE HG13 . 34417 1 154 . 1 . 1 16 16 ILE HG21 H 1 0.795 0.000 . 1 . . . . A 16 ILE HG21 . 34417 1 155 . 1 . 1 16 16 ILE HG22 H 1 0.795 0.000 . 1 . . . . A 16 ILE HG22 . 34417 1 156 . 1 . 1 16 16 ILE HG23 H 1 0.795 0.000 . 1 . . . . A 16 ILE HG23 . 34417 1 157 . 1 . 1 16 16 ILE HD11 H 1 0.755 0.000 . 1 . . . . A 16 ILE HD11 . 34417 1 158 . 1 . 1 16 16 ILE HD12 H 1 0.755 0.000 . 1 . . . . A 16 ILE HD12 . 34417 1 159 . 1 . 1 16 16 ILE HD13 H 1 0.755 0.000 . 1 . . . . A 16 ILE HD13 . 34417 1 160 . 1 . 1 16 16 ILE CA C 13 56.914 0.000 . 1 . . . . A 16 ILE CA . 34417 1 161 . 1 . 1 16 16 ILE CB C 13 38.188 0.000 . 1 . . . . A 16 ILE CB . 34417 1 162 . 1 . 1 16 16 ILE CG1 C 13 26.211 0.000 . 1 . . . . A 16 ILE CG1 . 34417 1 163 . 1 . 1 16 16 ILE CG2 C 13 16.674 0.000 . 1 . . . . A 16 ILE CG2 . 34417 1 164 . 1 . 1 16 16 ILE CD1 C 13 11.913 0.000 . 1 . . . . A 16 ILE CD1 . 34417 1 165 . 1 . 1 16 16 ILE N N 15 121.171 0.000 . 1 . . . . A 16 ILE N . 34417 1 166 . 1 . 1 17 17 PRO HA H 1 4.494 0.000 . 1 . . . . A 17 PRO HA . 34417 1 167 . 1 . 1 17 17 PRO HB2 H 1 2.247 0.000 . 1 . . . . A 17 PRO HB2 . 34417 1 168 . 1 . 1 17 17 PRO HB3 H 1 2.247 0.000 . 1 . . . . A 17 PRO HB3 . 34417 1 169 . 1 . 1 17 17 PRO HG2 H 1 2.032 0.000 . 1 . . . . A 17 PRO HG2 . 34417 1 170 . 1 . 1 17 17 PRO HG3 H 1 1.885 0.000 . 1 . . . . A 17 PRO HG3 . 34417 1 171 . 1 . 1 17 17 PRO HD2 H 1 3.865 0.000 . 1 . . . . A 17 PRO HD2 . 34417 1 172 . 1 . 1 17 17 PRO HD3 H 1 3.725 0.000 . 1 . . . . A 17 PRO HD3 . 34417 1 173 . 1 . 1 17 17 PRO CA C 13 61.851 0.000 . 1 . . . . A 17 PRO CA . 34417 1 174 . 1 . 1 17 17 PRO CB C 13 31.949 0.000 . 1 . . . . A 17 PRO CB . 34417 1 175 . 1 . 1 17 17 PRO CD C 13 50.394 0.000 . 1 . . . . A 17 PRO CD . 34417 1 176 . 1 . 1 18 18 CYS H H 1 8.908 0.000 . 1 . . . . A 18 CYS H . 34417 1 177 . 1 . 1 18 18 CYS HA H 1 4.658 0.000 . 1 . . . . A 18 CYS HA . 34417 1 178 . 1 . 1 18 18 CYS HB2 H 1 2.134 0.000 . 1 . . . . A 18 CYS HB2 . 34417 1 179 . 1 . 1 18 18 CYS HB3 H 1 3.237 0.000 . 1 . . . . A 18 CYS HB3 . 34417 1 180 . 1 . 1 18 18 CYS CA C 13 54.868 0.000 . 1 . . . . A 18 CYS CA . 34417 1 181 . 1 . 1 18 18 CYS CB C 13 34.572 0.000 . 1 . . . . A 18 CYS CB . 34417 1 182 . 1 . 1 18 18 CYS N N 15 119.717 0.000 . 1 . . . . A 18 CYS N . 34417 1 183 . 1 . 1 19 19 CYS H H 1 9.680 0.000 . 1 . . . . A 19 CYS H . 34417 1 184 . 1 . 1 19 19 CYS HA H 1 4.395 0.000 . 1 . . . . A 19 CYS HA . 34417 1 185 . 1 . 1 19 19 CYS HB2 H 1 3.135 0.000 . 1 . . . . A 19 CYS HB2 . 34417 1 186 . 1 . 1 19 19 CYS HB3 H 1 2.673 0.000 . 1 . . . . A 19 CYS HB3 . 34417 1 187 . 1 . 1 19 19 CYS CA C 13 56.661 0.000 . 1 . . . . A 19 CYS CA . 34417 1 188 . 1 . 1 19 19 CYS CB C 13 38.550 0.000 . 1 . . . . A 19 CYS CB . 34417 1 189 . 1 . 1 19 19 CYS N N 15 126.213 0.000 . 1 . . . . A 19 CYS N . 34417 1 190 . 1 . 1 20 20 GLY H H 1 9.248 0.000 . 1 . . . . A 20 GLY H . 34417 1 191 . 1 . 1 20 20 GLY HA2 H 1 3.455 0.000 . 1 . . . . A 20 GLY HA2 . 34417 1 192 . 1 . 1 20 20 GLY HA3 H 1 4.259 0.000 . 1 . . . . A 20 GLY HA3 . 34417 1 193 . 1 . 1 20 20 GLY CA C 13 44.365 0.000 . 1 . . . . A 20 GLY CA . 34417 1 194 . 1 . 1 20 20 GLY N N 15 111.739 0.000 . 1 . . . . A 20 GLY N . 34417 1 195 . 1 . 1 21 21 THR H H 1 8.263 0.000 . 1 . . . . A 21 THR H . 34417 1 196 . 1 . 1 21 21 THR HA H 1 4.484 0.000 . 1 . . . . A 21 THR HA . 34417 1 197 . 1 . 1 21 21 THR HB H 1 3.964 0.000 . 1 . . . . A 21 THR HB . 34417 1 198 . 1 . 1 21 21 THR HG21 H 1 1.058 0.000 . 1 . . . . A 21 THR HG21 . 34417 1 199 . 1 . 1 21 21 THR HG22 H 1 1.058 0.000 . 1 . . . . A 21 THR HG22 . 34417 1 200 . 1 . 1 21 21 THR HG23 H 1 1.058 0.000 . 1 . . . . A 21 THR HG23 . 34417 1 201 . 1 . 1 21 21 THR CA C 13 59.543 0.000 . 1 . . . . A 21 THR CA . 34417 1 202 . 1 . 1 21 21 THR CB C 13 71.035 0.000 . 1 . . . . A 21 THR CB . 34417 1 203 . 1 . 1 21 21 THR N N 15 120.845 0.000 . 1 . . . . A 21 THR N . 34417 1 204 . 1 . 1 22 22 CYS H H 1 8.834 0.000 . 1 . . . . A 22 CYS H . 34417 1 205 . 1 . 1 22 22 CYS HA H 1 4.973 0.000 . 1 . . . . A 22 CYS HA . 34417 1 206 . 1 . 1 22 22 CYS HB2 H 1 2.848 0.000 . 1 . . . . A 22 CYS HB2 . 34417 1 207 . 1 . 1 22 22 CYS HB3 H 1 3.027 0.000 . 1 . . . . A 22 CYS HB3 . 34417 1 208 . 1 . 1 22 22 CYS CA C 13 54.909 0.000 . 1 . . . . A 22 CYS CA . 34417 1 209 . 1 . 1 22 22 CYS CB C 13 39.556 0.000 . 1 . . . . A 22 CYS CB . 34417 1 210 . 1 . 1 22 22 CYS N N 15 124.461 0.000 . 1 . . . . A 22 CYS N . 34417 1 211 . 1 . 1 23 23 SER H H 1 8.934 0.000 . 1 . . . . A 23 SER H . 34417 1 212 . 1 . 1 23 23 SER HA H 1 4.713 0.000 . 1 . . . . A 23 SER HA . 34417 1 213 . 1 . 1 23 23 SER HB2 H 1 3.651 0.000 . 1 . . . . A 23 SER HB2 . 34417 1 214 . 1 . 1 23 23 SER HB3 H 1 3.506 0.000 . 1 . . . . A 23 SER HB3 . 34417 1 215 . 1 . 1 23 23 SER CA C 13 56.058 0.000 . 1 . . . . A 23 SER CA . 34417 1 216 . 1 . 1 23 23 SER CB C 13 63.436 0.000 . 1 . . . . A 23 SER CB . 34417 1 217 . 1 . 1 23 23 SER N N 15 127.690 0.000 . 1 . . . . A 23 SER N . 34417 1 218 . 1 . 1 24 24 ARG H H 1 9.459 0.000 . 1 . . . . A 24 ARG H . 34417 1 219 . 1 . 1 24 24 ARG HA H 1 3.819 0.000 . 1 . . . . A 24 ARG HA . 34417 1 220 . 1 . 1 24 24 ARG HB2 H 1 1.868 0.000 . 1 . . . . A 24 ARG HB2 . 34417 1 221 . 1 . 1 24 24 ARG HB3 H 1 1.868 0.000 . 1 . . . . A 24 ARG HB3 . 34417 1 222 . 1 . 1 24 24 ARG HG2 H 1 1.584 0.000 . 1 . . . . A 24 ARG HG2 . 34417 1 223 . 1 . 1 24 24 ARG HG3 H 1 1.583 0.000 . 1 . . . . A 24 ARG HG3 . 34417 1 224 . 1 . 1 24 24 ARG HD2 H 1 3.184 0.000 . 1 . . . . A 24 ARG HD2 . 34417 1 225 . 1 . 1 24 24 ARG HD3 H 1 3.185 0.000 . 1 . . . . A 24 ARG HD3 . 34417 1 226 . 1 . 1 24 24 ARG HE H 1 7.154 0.000 . 1 . . . . A 24 ARG HE . 34417 1 227 . 1 . 1 24 24 ARG CA C 13 57.046 0.000 . 1 . . . . A 24 ARG CA . 34417 1 228 . 1 . 1 24 24 ARG CD C 13 42.973 0.000 . 1 . . . . A 24 ARG CD . 34417 1 229 . 1 . 1 24 24 ARG N N 15 129.822 0.000 . 1 . . . . A 24 ARG N . 34417 1 230 . 1 . 1 25 25 ARG H H 1 8.467 0.000 . 1 . . . . A 25 ARG H . 34417 1 231 . 1 . 1 25 25 ARG HA H 1 3.745 0.000 . 1 . . . . A 25 ARG HA . 34417 1 232 . 1 . 1 25 25 ARG HB2 H 1 2.192 0.000 . 1 . . . . A 25 ARG HB2 . 34417 1 233 . 1 . 1 25 25 ARG HB3 H 1 2.192 0.000 . 1 . . . . A 25 ARG HB3 . 34417 1 234 . 1 . 1 25 25 ARG HG2 H 1 1.526 0.000 . 1 . . . . A 25 ARG HG2 . 34417 1 235 . 1 . 1 25 25 ARG HG3 H 1 1.526 0.000 . 1 . . . . A 25 ARG HG3 . 34417 1 236 . 1 . 1 25 25 ARG HD2 H 1 3.212 0.000 . 1 . . . . A 25 ARG HD2 . 34417 1 237 . 1 . 1 25 25 ARG HD3 H 1 3.212 0.000 . 1 . . . . A 25 ARG HD3 . 34417 1 238 . 1 . 1 25 25 ARG HE H 1 7.177 0.000 . 1 . . . . A 25 ARG HE . 34417 1 239 . 1 . 1 25 25 ARG CA C 13 57.991 0.000 . 1 . . . . A 25 ARG CA . 34417 1 240 . 1 . 1 25 25 ARG CB C 13 26.661 0.000 . 1 . . . . A 25 ARG CB . 34417 1 241 . 1 . 1 25 25 ARG CG C 13 27.388 0.000 . 1 . . . . A 25 ARG CG . 34417 1 242 . 1 . 1 25 25 ARG CD C 13 42.942 0.000 . 1 . . . . A 25 ARG CD . 34417 1 243 . 1 . 1 25 25 ARG N N 15 109.412 0.000 . 1 . . . . A 25 ARG N . 34417 1 244 . 1 . 1 26 26 LYS H H 1 7.860 0.000 . 1 . . . . A 26 LYS H . 34417 1 245 . 1 . 1 26 26 LYS HA H 1 5.169 0.000 . 1 . . . . A 26 LYS HA . 34417 1 246 . 1 . 1 26 26 LYS HB2 H 1 1.660 0.000 . 1 . . . . A 26 LYS HB2 . 34417 1 247 . 1 . 1 26 26 LYS HB3 H 1 1.537 0.000 . 1 . . . . A 26 LYS HB3 . 34417 1 248 . 1 . 1 26 26 LYS HG3 H 1 1.315 0.000 . 1 . . . . A 26 LYS HG3 . 34417 1 249 . 1 . 1 26 26 LYS HD2 H 1 1.703 0.000 . 1 . . . . A 26 LYS HD2 . 34417 1 250 . 1 . 1 26 26 LYS HD3 H 1 1.623 0.000 . 1 . . . . A 26 LYS HD3 . 34417 1 251 . 1 . 1 26 26 LYS HE2 H 1 3.004 0.000 . 1 . . . . A 26 LYS HE2 . 34417 1 252 . 1 . 1 26 26 LYS HE3 H 1 3.007 0.000 . 1 . . . . A 26 LYS HE3 . 34417 1 253 . 1 . 1 26 26 LYS CA C 13 54.562 0.000 . 1 . . . . A 26 LYS CA . 34417 1 254 . 1 . 1 26 26 LYS CB C 13 36.667 0.000 . 1 . . . . A 26 LYS CB . 34417 1 255 . 1 . 1 26 26 LYS CG C 13 24.654 0.000 . 1 . . . . A 26 LYS CG . 34417 1 256 . 1 . 1 26 26 LYS CD C 13 29.021 0.000 . 1 . . . . A 26 LYS CD . 34417 1 257 . 1 . 1 26 26 LYS CE C 13 41.672 0.000 . 1 . . . . A 26 LYS CE . 34417 1 258 . 1 . 1 26 26 LYS N N 15 123.399 0.000 . 1 . . . . A 26 LYS N . 34417 1 259 . 1 . 1 27 27 CYS H H 1 9.333 0.000 . 1 . . . . A 27 CYS H . 34417 1 260 . 1 . 1 27 27 CYS HA H 1 5.426 0.000 . 1 . . . . A 27 CYS HA . 34417 1 261 . 1 . 1 27 27 CYS HB2 H 1 3.969 0.000 . 1 . . . . A 27 CYS HB2 . 34417 1 262 . 1 . 1 27 27 CYS HB3 H 1 2.645 0.000 . 1 . . . . A 27 CYS HB3 . 34417 1 263 . 1 . 1 27 27 CYS CA C 13 52.400 0.000 . 1 . . . . A 27 CYS CA . 34417 1 264 . 1 . 1 27 27 CYS CB C 13 34.555 0.000 . 1 . . . . A 27 CYS CB . 34417 1 265 . 1 . 1 27 27 CYS N N 15 124.359 0.000 . 1 . . . . A 27 CYS N . 34417 1 266 . 1 . 1 28 28 THR H H 1 9.275 0.000 . 1 . . . . A 28 THR H . 34417 1 267 . 1 . 1 28 28 THR HA H 1 4.258 0.000 . 1 . . . . A 28 THR HA . 34417 1 268 . 1 . 1 28 28 THR HB H 1 4.466 0.000 . 1 . . . . A 28 THR HB . 34417 1 269 . 1 . 1 28 28 THR HG21 H 1 1.237 0.000 . 1 . . . . A 28 THR HG21 . 34417 1 270 . 1 . 1 28 28 THR HG22 H 1 1.237 0.000 . 1 . . . . A 28 THR HG22 . 34417 1 271 . 1 . 1 28 28 THR HG23 H 1 1.237 0.000 . 1 . . . . A 28 THR HG23 . 34417 1 272 . 1 . 1 28 28 THR CA C 13 62.974 0.000 . 1 . . . . A 28 THR CA . 34417 1 273 . 1 . 1 28 28 THR CB C 13 70.848 0.000 . 1 . . . . A 28 THR CB . 34417 1 274 . 1 . 1 28 28 THR CG2 C 13 21.745 0.000 . 1 . . . . A 28 THR CG2 . 34417 1 275 . 1 . 1 28 28 THR N N 15 125.877 0.000 . 1 . . . . A 28 THR N . 34417 1 stop_ save_