data_34418 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34418 _Entry.Title ; M-BUTX-Ptr1a (Parabuthus transvaalicus) ; _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 3.2.14.0 _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. . . . 34418 2 C. Landon C. . . . 34418 3 A. Delmas A. F. . . 34418 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GPCR . 34418 TOXIN . 34418 'animal toxin' . 34418 'melanocortin receptor' . 34418 screening . 34418 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34418 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 1 34418 '1H chemical shifts' 234 34418 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-13 2019-07-16 update BMRB 'update entry citation' 34418 1 . . 2020-07-20 2019-07-16 original author 'original release' 34418 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6SAB 'BMRB Entry Tracking System' 34418 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34418 _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 63 _Citation.Journal_issue 15 _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 8250 _Citation.Page_last 8264 _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. . . . 34418 1 2 J. Ciolek J. . . . 34418 1 3 M. Degueldre M. . . . 34418 1 4 N. Saez N. J. . . 34418 1 5 A. Sequeira A. F. . . 34418 1 6 Y. Duhoo Y. . . . 34418 1 7 J. Bras J. L.A. . . 34418 1 8 H. Meudal H. . . . 34418 1 9 M. 'Cabo Diez' M. . . . 34418 1 10 V. 'Fernandez Pedrosa' V. . . . 34418 1 11 M. Verdenaud M. . . . 34418 1 12 J. Boeri J. . . . 34418 1 13 O. 'Pereira Ramos' O. . . . 34418 1 14 F. Ducancel F. . . . 34418 1 15 M. 'Vanden Driessche' M. . . . 34418 1 16 R. Fourmy R. . . . 34418 1 17 A. Violette A. . . . 34418 1 18 G. Upert G. . . . 34418 1 19 G. Mourier G. . . . 34418 1 20 A. Beck-Sickinger A. G. . . 34418 1 21 K. Morl K. . . . 34418 1 22 C. Landon C. . . . 34418 1 23 C. Fontes C. M.G.A. . . 34418 1 24 R. 'Minambres Herraiz' R. . . . 34418 1 25 R. 'Rodriguez de la Vega' R. C. . . 34418 1 26 S. Peigneur S. . . . 34418 1 27 J. Tytgat J. . . . 34418 1 28 L. Quinton L. . . . 34418 1 29 E. 'De Pauw' E. . . . 34418 1 30 R. Vincentelli R. . . . 34418 1 31 D. Servent D. . . . 34418 1 32 N. Gilles N. . . . 34418 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34418 _Assembly.ID 1 _Assembly.Name M-BUTX-Ptr1a _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 . . . . . . 34418 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 6 6 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 34418 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 34418 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 34418 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34418 _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 ; QMDMRCSASVECKQKCLKAI GSIFGKCMNKKCKC ; _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 34 _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 3809.744 _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 . GLN . 34418 1 2 . MET . 34418 1 3 . ASP . 34418 1 4 . MET . 34418 1 5 . ARG . 34418 1 6 . CYS . 34418 1 7 . SER . 34418 1 8 . ALA . 34418 1 9 . SER . 34418 1 10 . VAL . 34418 1 11 . GLU . 34418 1 12 . CYS . 34418 1 13 . LYS . 34418 1 14 . GLN . 34418 1 15 . LYS . 34418 1 16 . CYS . 34418 1 17 . LEU . 34418 1 18 . LYS . 34418 1 19 . ALA . 34418 1 20 . ILE . 34418 1 21 . GLY . 34418 1 22 . SER . 34418 1 23 . ILE . 34418 1 24 . PHE . 34418 1 25 . GLY . 34418 1 26 . LYS . 34418 1 27 . CYS . 34418 1 28 . MET . 34418 1 29 . ASN . 34418 1 30 . LYS . 34418 1 31 . LYS . 34418 1 32 . CYS . 34418 1 33 . LYS . 34418 1 34 . CYS . 34418 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 . GLN 1 1 34418 1 . MET 2 2 34418 1 . ASP 3 3 34418 1 . MET 4 4 34418 1 . ARG 5 5 34418 1 . CYS 6 6 34418 1 . SER 7 7 34418 1 . ALA 8 8 34418 1 . SER 9 9 34418 1 . VAL 10 10 34418 1 . GLU 11 11 34418 1 . CYS 12 12 34418 1 . LYS 13 13 34418 1 . GLN 14 14 34418 1 . LYS 15 15 34418 1 . CYS 16 16 34418 1 . LEU 17 17 34418 1 . LYS 18 18 34418 1 . ALA 19 19 34418 1 . ILE 20 20 34418 1 . GLY 21 21 34418 1 . SER 22 22 34418 1 . ILE 23 23 34418 1 . PHE 24 24 34418 1 . GLY 25 25 34418 1 . LYS 26 26 34418 1 . CYS 27 27 34418 1 . MET 28 28 34418 1 . ASN 29 29 34418 1 . LYS 30 30 34418 1 . LYS 31 31 34418 1 . CYS 32 32 34418 1 . LYS 33 33 34418 1 . CYS 34 34 34418 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 34418 _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 . 170972 organism . 'Parabuthus transvaalicus' 'South African fattail scorpion' . . Eukaryota Metazoa Parabuthus transvaalicus . . . . . . . . . . . . . 34418 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 34418 _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' . . . . . . . . . . . . . . . . 34418 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34418 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.4 mM [1-34]M-BUTX-Ptr1a, 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 [1-34]M-BUTX-Ptr1a 'natural abundance' . . 1 $entity_1 . . 2.4 . . mM . . . . 34418 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 34418 _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 34418 1 pH 4.5 . pH 34418 1 pressure 1 . atm 34418 1 temperature 298 . K 34418 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34418 _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.' . . 34418 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34418 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34418 _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" . . 34418 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34418 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34418 _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.' . . 34418 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34418 3 'peak picking' . 34418 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 34418 _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 34418 _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 . . . 34418 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 34418 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34418 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34418 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34418 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34418 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 34418 _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 indirect 0.25144953 . . . . . 34418 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34418 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34418 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 34418 _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' . . . 34418 1 2 '2D 1H-1H NOESY' . . . 34418 1 3 '2D 1H-15N HSQC' . . . 34418 1 4 '2D 1H-13C HSQC' . . . 34418 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 GLN HA H 1 4.094 0.000 . 1 . . . . A 1 GLN HA . 34418 1 2 . 1 . 1 1 1 GLN HB2 H 1 2.155 0.000 . 1 . . . . A 1 GLN HB2 . 34418 1 3 . 1 . 1 1 1 GLN HB3 H 1 2.155 0.000 . 1 . . . . A 1 GLN HB3 . 34418 1 4 . 1 . 1 1 1 GLN HG2 H 1 2.443 0.000 . 1 . . . . A 1 GLN HG2 . 34418 1 5 . 1 . 1 1 1 GLN HG3 H 1 2.443 0.000 . 1 . . . . A 1 GLN HG3 . 34418 1 6 . 1 . 1 1 1 GLN HE21 H 1 6.905 0.000 . 1 . . . . A 1 GLN HE21 . 34418 1 7 . 1 . 1 1 1 GLN HE22 H 1 7.611 0.000 . 1 . . . . A 1 GLN HE22 . 34418 1 8 . 1 . 1 2 2 MET H H 1 8.871 0.000 . 1 . . . . A 2 MET H . 34418 1 9 . 1 . 1 2 2 MET HA H 1 4.447 0.000 . 1 . . . . A 2 MET HA . 34418 1 10 . 1 . 1 2 2 MET HB2 H 1 2.012 0.000 . 1 . . . . A 2 MET HB2 . 34418 1 11 . 1 . 1 2 2 MET HB3 H 1 2.012 0.000 . 1 . . . . A 2 MET HB3 . 34418 1 12 . 1 . 1 2 2 MET HG2 H 1 2.524 0.000 . 1 . . . . A 2 MET HG2 . 34418 1 13 . 1 . 1 2 2 MET HG3 H 1 2.524 0.000 . 1 . . . . A 2 MET HG3 . 34418 1 14 . 1 . 1 3 3 ASP H H 1 8.630 0.000 . 1 . . . . A 3 ASP H . 34418 1 15 . 1 . 1 3 3 ASP HA H 1 4.593 0.000 . 1 . . . . A 3 ASP HA . 34418 1 16 . 1 . 1 3 3 ASP HB2 H 1 2.819 0.000 . 1 . . . . A 3 ASP HB2 . 34418 1 17 . 1 . 1 3 3 ASP HB3 H 1 2.697 0.000 . 1 . . . . A 3 ASP HB3 . 34418 1 18 . 1 . 1 4 4 MET H H 1 8.737 0.000 . 1 . . . . A 4 MET H . 34418 1 19 . 1 . 1 4 4 MET HA H 1 4.608 0.000 . 1 . . . . A 4 MET HA . 34418 1 20 . 1 . 1 4 4 MET HB2 H 1 2.243 0.000 . 1 . . . . A 4 MET HB2 . 34418 1 21 . 1 . 1 4 4 MET HB3 H 1 1.986 0.000 . 1 . . . . A 4 MET HB3 . 34418 1 22 . 1 . 1 4 4 MET HG2 H 1 2.535 0.000 . 1 . . . . A 4 MET HG2 . 34418 1 23 . 1 . 1 4 4 MET HG3 H 1 2.700 0.000 . 1 . . . . A 4 MET HG3 . 34418 1 24 . 1 . 1 4 4 MET HE1 H 1 1.969 0.000 . 1 . . . . A 4 MET HE1 . 34418 1 25 . 1 . 1 4 4 MET HE2 H 1 1.969 0.000 . 1 . . . . A 4 MET HE2 . 34418 1 26 . 1 . 1 4 4 MET HE3 H 1 1.969 0.000 . 1 . . . . A 4 MET HE3 . 34418 1 27 . 1 . 1 4 4 MET CE C 13 15.120 0.000 . 1 . . . . A 4 MET CE . 34418 1 28 . 1 . 1 5 5 ARG H H 1 7.995 0.000 . 1 . . . . A 5 ARG H . 34418 1 29 . 1 . 1 5 5 ARG HA H 1 4.591 0.000 . 1 . . . . A 5 ARG HA . 34418 1 30 . 1 . 1 5 5 ARG HB2 H 1 1.916 0.000 . 1 . . . . A 5 ARG HB2 . 34418 1 31 . 1 . 1 5 5 ARG HB3 H 1 1.851 0.000 . 1 . . . . A 5 ARG HB3 . 34418 1 32 . 1 . 1 5 5 ARG HG2 H 1 1.746 0.000 . 1 . . . . A 5 ARG HG2 . 34418 1 33 . 1 . 1 5 5 ARG HG3 H 1 1.746 0.000 . 1 . . . . A 5 ARG HG3 . 34418 1 34 . 1 . 1 5 5 ARG HD2 H 1 3.262 0.000 . 1 . . . . A 5 ARG HD2 . 34418 1 35 . 1 . 1 5 5 ARG HD3 H 1 3.194 0.000 . 1 . . . . A 5 ARG HD3 . 34418 1 36 . 1 . 1 5 5 ARG HE H 1 7.713 0.000 . 1 . . . . A 5 ARG HE . 34418 1 37 . 1 . 1 6 6 CYS H H 1 7.905 0.000 . 1 . . . . A 6 CYS H . 34418 1 38 . 1 . 1 6 6 CYS HA H 1 4.882 0.000 . 1 . . . . A 6 CYS HA . 34418 1 39 . 1 . 1 6 6 CYS HB2 H 1 3.004 0.000 . 1 . . . . A 6 CYS HB2 . 34418 1 40 . 1 . 1 6 6 CYS HB3 H 1 3.003 0.000 . 1 . . . . A 6 CYS HB3 . 34418 1 41 . 1 . 1 7 7 SER H H 1 9.620 0.000 . 1 . . . . A 7 SER H . 34418 1 42 . 1 . 1 7 7 SER HA H 1 4.610 0.000 . 1 . . . . A 7 SER HA . 34418 1 43 . 1 . 1 7 7 SER HB2 H 1 3.901 0.000 . 1 . . . . A 7 SER HB2 . 34418 1 44 . 1 . 1 7 7 SER HB3 H 1 3.852 0.000 . 1 . . . . A 7 SER HB3 . 34418 1 45 . 1 . 1 8 8 ALA H H 1 8.163 0.000 . 1 . . . . A 8 ALA H . 34418 1 46 . 1 . 1 8 8 ALA HA H 1 4.770 0.000 . 1 . . . . A 8 ALA HA . 34418 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.562 0.000 . 1 . . . . A 8 ALA HB1 . 34418 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.562 0.000 . 1 . . . . A 8 ALA HB2 . 34418 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.562 0.000 . 1 . . . . A 8 ALA HB3 . 34418 1 50 . 1 . 1 9 9 SER H H 1 9.228 0.000 . 1 . . . . A 9 SER H . 34418 1 51 . 1 . 1 9 9 SER HA H 1 4.772 0.000 . 1 . . . . A 9 SER HA . 34418 1 52 . 1 . 1 9 9 SER HB2 H 1 4.069 0.000 . 1 . . . . A 9 SER HB2 . 34418 1 53 . 1 . 1 9 9 SER HB3 H 1 4.069 0.000 . 1 . . . . A 9 SER HB3 . 34418 1 54 . 1 . 1 10 10 VAL H H 1 8.489 0.000 . 1 . . . . A 10 VAL H . 34418 1 55 . 1 . 1 10 10 VAL HA H 1 3.965 0.000 . 1 . . . . A 10 VAL HA . 34418 1 56 . 1 . 1 10 10 VAL HB H 1 2.206 0.000 . 1 . . . . A 10 VAL HB . 34418 1 57 . 1 . 1 10 10 VAL HG11 H 1 1.000 0.000 . 1 . . . . A 10 VAL HG11 . 34418 1 58 . 1 . 1 10 10 VAL HG12 H 1 1.000 0.000 . 1 . . . . A 10 VAL HG12 . 34418 1 59 . 1 . 1 10 10 VAL HG13 H 1 1.000 0.000 . 1 . . . . A 10 VAL HG13 . 34418 1 60 . 1 . 1 10 10 VAL HG21 H 1 1.047 0.000 . 1 . . . . A 10 VAL HG21 . 34418 1 61 . 1 . 1 10 10 VAL HG22 H 1 1.047 0.000 . 1 . . . . A 10 VAL HG22 . 34418 1 62 . 1 . 1 10 10 VAL HG23 H 1 1.047 0.000 . 1 . . . . A 10 VAL HG23 . 34418 1 63 . 1 . 1 11 11 GLU H H 1 7.496 0.000 . 1 . . . . A 11 GLU H . 34418 1 64 . 1 . 1 11 11 GLU HA H 1 4.254 0.000 . 1 . . . . A 11 GLU HA . 34418 1 65 . 1 . 1 11 11 GLU HB2 H 1 2.317 0.000 . 1 . . . . A 11 GLU HB2 . 34418 1 66 . 1 . 1 11 11 GLU HB3 H 1 2.200 0.000 . 1 . . . . A 11 GLU HB3 . 34418 1 67 . 1 . 1 11 11 GLU HG2 H 1 2.475 0.000 . 1 . . . . A 11 GLU HG2 . 34418 1 68 . 1 . 1 11 11 GLU HG3 H 1 2.268 0.000 . 1 . . . . A 11 GLU HG3 . 34418 1 69 . 1 . 1 12 12 CYS H H 1 7.615 0.000 . 1 . . . . A 12 CYS H . 34418 1 70 . 1 . 1 12 12 CYS HA H 1 4.573 0.000 . 1 . . . . A 12 CYS HA . 34418 1 71 . 1 . 1 12 12 CYS HB2 H 1 2.611 0.000 . 1 . . . . A 12 CYS HB2 . 34418 1 72 . 1 . 1 12 12 CYS HB3 H 1 2.891 0.000 . 1 . . . . A 12 CYS HB3 . 34418 1 73 . 1 . 1 13 13 LYS H H 1 7.806 0.000 . 1 . . . . A 13 LYS H . 34418 1 74 . 1 . 1 13 13 LYS HA H 1 3.990 0.000 . 1 . . . . A 13 LYS HA . 34418 1 75 . 1 . 1 13 13 LYS HB2 H 1 1.961 0.000 . 1 . . . . A 13 LYS HB2 . 34418 1 76 . 1 . 1 13 13 LYS HB3 H 1 1.961 0.000 . 1 . . . . A 13 LYS HB3 . 34418 1 77 . 1 . 1 13 13 LYS HG2 H 1 1.428 0.000 . 1 . . . . A 13 LYS HG2 . 34418 1 78 . 1 . 1 13 13 LYS HG3 H 1 1.550 0.000 . 1 . . . . A 13 LYS HG3 . 34418 1 79 . 1 . 1 13 13 LYS HD2 H 1 1.699 0.000 . 1 . . . . A 13 LYS HD2 . 34418 1 80 . 1 . 1 13 13 LYS HD3 H 1 1.698 0.000 . 1 . . . . A 13 LYS HD3 . 34418 1 81 . 1 . 1 13 13 LYS HE2 H 1 2.981 0.000 . 1 . . . . A 13 LYS HE2 . 34418 1 82 . 1 . 1 13 13 LYS HE3 H 1 2.981 0.000 . 1 . . . . A 13 LYS HE3 . 34418 1 83 . 1 . 1 14 14 GLN H H 1 7.908 0.000 . 1 . . . . A 14 GLN H . 34418 1 84 . 1 . 1 14 14 GLN HA H 1 4.169 0.000 . 1 . . . . A 14 GLN HA . 34418 1 85 . 1 . 1 14 14 GLN HB2 H 1 2.136 0.000 . 1 . . . . A 14 GLN HB2 . 34418 1 86 . 1 . 1 14 14 GLN HB3 H 1 2.136 0.000 . 1 . . . . A 14 GLN HB3 . 34418 1 87 . 1 . 1 14 14 GLN HG2 H 1 2.477 0.000 . 1 . . . . A 14 GLN HG2 . 34418 1 88 . 1 . 1 14 14 GLN HG3 H 1 2.413 0.000 . 1 . . . . A 14 GLN HG3 . 34418 1 89 . 1 . 1 14 14 GLN HE21 H 1 7.486 0.000 . 1 . . . . A 14 GLN HE21 . 34418 1 90 . 1 . 1 14 14 GLN HE22 H 1 6.842 0.000 . 1 . . . . A 14 GLN HE22 . 34418 1 91 . 1 . 1 15 15 LYS H H 1 7.547 0.000 . 1 . . . . A 15 LYS H . 34418 1 92 . 1 . 1 15 15 LYS HA H 1 4.061 0.000 . 1 . . . . A 15 LYS HA . 34418 1 93 . 1 . 1 15 15 LYS HB2 H 1 1.842 0.000 . 1 . . . . A 15 LYS HB2 . 34418 1 94 . 1 . 1 15 15 LYS HB3 H 1 1.960 0.000 . 1 . . . . A 15 LYS HB3 . 34418 1 95 . 1 . 1 15 15 LYS HG2 H 1 1.550 0.000 . 1 . . . . A 15 LYS HG2 . 34418 1 96 . 1 . 1 15 15 LYS HG3 H 1 1.490 0.000 . 1 . . . . A 15 LYS HG3 . 34418 1 97 . 1 . 1 15 15 LYS HD2 H 1 1.712 0.000 . 1 . . . . A 15 LYS HD2 . 34418 1 98 . 1 . 1 15 15 LYS HD3 H 1 1.710 0.000 . 1 . . . . A 15 LYS HD3 . 34418 1 99 . 1 . 1 15 15 LYS HE2 H 1 2.988 0.000 . 1 . . . . A 15 LYS HE2 . 34418 1 100 . 1 . 1 15 15 LYS HE3 H 1 2.988 0.000 . 1 . . . . A 15 LYS HE3 . 34418 1 101 . 1 . 1 16 16 CYS H H 1 8.519 0.000 . 1 . . . . A 16 CYS H . 34418 1 102 . 1 . 1 16 16 CYS HA H 1 4.542 0.000 . 1 . . . . A 16 CYS HA . 34418 1 103 . 1 . 1 16 16 CYS HB2 H 1 2.875 0.000 . 1 . . . . A 16 CYS HB2 . 34418 1 104 . 1 . 1 16 16 CYS HB3 H 1 3.242 0.000 . 1 . . . . A 16 CYS HB3 . 34418 1 105 . 1 . 1 17 17 LEU H H 1 7.547 0.000 . 1 . . . . A 17 LEU H . 34418 1 106 . 1 . 1 17 17 LEU HA H 1 4.061 0.000 . 1 . . . . A 17 LEU HA . 34418 1 107 . 1 . 1 17 17 LEU HB2 H 1 1.768 0.000 . 1 . . . . A 17 LEU HB2 . 34418 1 108 . 1 . 1 17 17 LEU HB3 H 1 1.722 0.000 . 1 . . . . A 17 LEU HB3 . 34418 1 109 . 1 . 1 17 17 LEU HG H 1 1.545 0.000 . 1 . . . . A 17 LEU HG . 34418 1 110 . 1 . 1 17 17 LEU HD11 H 1 0.744 0.000 . 1 . . . . A 17 LEU HD11 . 34418 1 111 . 1 . 1 17 17 LEU HD12 H 1 0.744 0.000 . 1 . . . . A 17 LEU HD12 . 34418 1 112 . 1 . 1 17 17 LEU HD13 H 1 0.744 0.000 . 1 . . . . A 17 LEU HD13 . 34418 1 113 . 1 . 1 17 17 LEU HD21 H 1 0.826 0.000 . 1 . . . . A 17 LEU HD21 . 34418 1 114 . 1 . 1 17 17 LEU HD22 H 1 0.826 0.000 . 1 . . . . A 17 LEU HD22 . 34418 1 115 . 1 . 1 17 17 LEU HD23 H 1 0.826 0.000 . 1 . . . . A 17 LEU HD23 . 34418 1 116 . 1 . 1 18 18 LYS H H 1 7.818 0.000 . 1 . . . . A 18 LYS H . 34418 1 117 . 1 . 1 18 18 LYS HA H 1 4.057 0.000 . 1 . . . . A 18 LYS HA . 34418 1 118 . 1 . 1 18 18 LYS HB2 H 1 1.879 0.000 . 1 . . . . A 18 LYS HB2 . 34418 1 119 . 1 . 1 18 18 LYS HB3 H 1 1.879 0.000 . 1 . . . . A 18 LYS HB3 . 34418 1 120 . 1 . 1 18 18 LYS HG2 H 1 1.542 0.000 . 1 . . . . A 18 LYS HG2 . 34418 1 121 . 1 . 1 18 18 LYS HG3 H 1 1.479 0.000 . 1 . . . . A 18 LYS HG3 . 34418 1 122 . 1 . 1 18 18 LYS HD2 H 1 1.679 0.000 . 1 . . . . A 18 LYS HD2 . 34418 1 123 . 1 . 1 18 18 LYS HD3 H 1 1.679 0.000 . 1 . . . . A 18 LYS HD3 . 34418 1 124 . 1 . 1 18 18 LYS HE2 H 1 2.987 0.000 . 1 . . . . A 18 LYS HE2 . 34418 1 125 . 1 . 1 18 18 LYS HE3 H 1 2.986 0.000 . 1 . . . . A 18 LYS HE3 . 34418 1 126 . 1 . 1 19 19 ALA H H 1 8.288 0.000 . 1 . . . . A 19 ALA H . 34418 1 127 . 1 . 1 19 19 ALA HA H 1 4.252 0.000 . 1 . . . . A 19 ALA HA . 34418 1 128 . 1 . 1 19 19 ALA HB1 H 1 1.550 0.000 . 1 . . . . A 19 ALA HB1 . 34418 1 129 . 1 . 1 19 19 ALA HB2 H 1 1.550 0.000 . 1 . . . . A 19 ALA HB2 . 34418 1 130 . 1 . 1 19 19 ALA HB3 H 1 1.550 0.000 . 1 . . . . A 19 ALA HB3 . 34418 1 131 . 1 . 1 20 20 ILE H H 1 7.697 0.000 . 1 . . . . A 20 ILE H . 34418 1 132 . 1 . 1 20 20 ILE HA H 1 4.732 0.000 . 1 . . . . A 20 ILE HA . 34418 1 133 . 1 . 1 20 20 ILE HB H 1 2.144 0.000 . 1 . . . . A 20 ILE HB . 34418 1 134 . 1 . 1 20 20 ILE HG12 H 1 1.214 0.000 . 1 . . . . A 20 ILE HG12 . 34418 1 135 . 1 . 1 20 20 ILE HG13 H 1 1.302 0.000 . 1 . . . . A 20 ILE HG13 . 34418 1 136 . 1 . 1 20 20 ILE HG21 H 1 0.921 0.000 . 1 . . . . A 20 ILE HG21 . 34418 1 137 . 1 . 1 20 20 ILE HG22 H 1 0.921 0.000 . 1 . . . . A 20 ILE HG22 . 34418 1 138 . 1 . 1 20 20 ILE HG23 H 1 0.921 0.000 . 1 . . . . A 20 ILE HG23 . 34418 1 139 . 1 . 1 20 20 ILE HD11 H 1 0.915 0.000 . 1 . . . . A 20 ILE HD11 . 34418 1 140 . 1 . 1 20 20 ILE HD12 H 1 0.915 0.000 . 1 . . . . A 20 ILE HD12 . 34418 1 141 . 1 . 1 20 20 ILE HD13 H 1 0.915 0.000 . 1 . . . . A 20 ILE HD13 . 34418 1 142 . 1 . 1 21 21 GLY H H 1 7.972 0.000 . 1 . . . . A 21 GLY H . 34418 1 143 . 1 . 1 21 21 GLY HA2 H 1 4.199 0.000 . 1 . . . . A 21 GLY HA2 . 34418 1 144 . 1 . 1 21 21 GLY HA3 H 1 4.029 0.000 . 1 . . . . A 21 GLY HA3 . 34418 1 145 . 1 . 1 22 22 SER H H 1 7.168 0.000 . 1 . . . . A 22 SER H . 34418 1 146 . 1 . 1 22 22 SER HA H 1 4.755 0.000 . 1 . . . . A 22 SER HA . 34418 1 147 . 1 . 1 22 22 SER HB2 H 1 3.904 0.000 . 1 . . . . A 22 SER HB2 . 34418 1 148 . 1 . 1 22 22 SER HB3 H 1 3.505 0.000 . 1 . . . . A 22 SER HB3 . 34418 1 149 . 1 . 1 23 23 ILE H H 1 7.805 0.000 . 1 . . . . A 23 ILE H . 34418 1 150 . 1 . 1 23 23 ILE HA H 1 4.363 0.000 . 1 . . . . A 23 ILE HA . 34418 1 151 . 1 . 1 23 23 ILE HB H 1 1.861 0.000 . 1 . . . . A 23 ILE HB . 34418 1 152 . 1 . 1 23 23 ILE HG12 H 1 0.340 0.000 . 1 . . . . A 23 ILE HG12 . 34418 1 153 . 1 . 1 23 23 ILE HG13 H 1 0.786 0.000 . 1 . . . . A 23 ILE HG13 . 34418 1 154 . 1 . 1 23 23 ILE HG21 H 1 0.738 0.000 . 1 . . . . A 23 ILE HG21 . 34418 1 155 . 1 . 1 23 23 ILE HG22 H 1 0.738 0.000 . 1 . . . . A 23 ILE HG22 . 34418 1 156 . 1 . 1 23 23 ILE HG23 H 1 0.738 0.000 . 1 . . . . A 23 ILE HG23 . 34418 1 157 . 1 . 1 23 23 ILE HD11 H 1 0.644 0.000 . 1 . . . . A 23 ILE HD11 . 34418 1 158 . 1 . 1 23 23 ILE HD12 H 1 0.644 0.000 . 1 . . . . A 23 ILE HD12 . 34418 1 159 . 1 . 1 23 23 ILE HD13 H 1 0.644 0.000 . 1 . . . . A 23 ILE HD13 . 34418 1 160 . 1 . 1 24 24 PHE H H 1 7.932 0.000 . 1 . . . . A 24 PHE H . 34418 1 161 . 1 . 1 24 24 PHE HA H 1 4.749 0.000 . 1 . . . . A 24 PHE HA . 34418 1 162 . 1 . 1 24 24 PHE HB2 H 1 2.706 0.000 . 1 . . . . A 24 PHE HB2 . 34418 1 163 . 1 . 1 24 24 PHE HB3 H 1 3.319 0.000 . 1 . . . . A 24 PHE HB3 . 34418 1 164 . 1 . 1 24 24 PHE HD1 H 1 7.255 0.000 . 1 . . . . A 24 PHE HD1 . 34418 1 165 . 1 . 1 24 24 PHE HD2 H 1 7.255 0.000 . 1 . . . . A 24 PHE HD2 . 34418 1 166 . 1 . 1 24 24 PHE HE1 H 1 7.339 0.000 . 1 . . . . A 24 PHE HE1 . 34418 1 167 . 1 . 1 24 24 PHE HE2 H 1 7.339 0.000 . 1 . . . . A 24 PHE HE2 . 34418 1 168 . 1 . 1 24 24 PHE HZ H 1 7.284 0.000 . 1 . . . . A 24 PHE HZ . 34418 1 169 . 1 . 1 25 25 GLY H H 1 8.132 0.000 . 1 . . . . A 25 GLY H . 34418 1 170 . 1 . 1 25 25 GLY HA2 H 1 3.399 0.000 . 1 . . . . A 25 GLY HA2 . 34418 1 171 . 1 . 1 25 25 GLY HA3 H 1 4.543 0.000 . 1 . . . . A 25 GLY HA3 . 34418 1 172 . 1 . 1 26 26 LYS H H 1 8.327 0.000 . 1 . . . . A 26 LYS H . 34418 1 173 . 1 . 1 26 26 LYS HA H 1 4.552 0.000 . 1 . . . . A 26 LYS HA . 34418 1 174 . 1 . 1 26 26 LYS HB2 H 1 1.779 0.000 . 1 . . . . A 26 LYS HB2 . 34418 1 175 . 1 . 1 26 26 LYS HB3 H 1 1.779 0.000 . 1 . . . . A 26 LYS HB3 . 34418 1 176 . 1 . 1 26 26 LYS HG2 H 1 1.391 0.000 . 1 . . . . A 26 LYS HG2 . 34418 1 177 . 1 . 1 26 26 LYS HG3 H 1 1.391 0.000 . 1 . . . . A 26 LYS HG3 . 34418 1 178 . 1 . 1 26 26 LYS HD2 H 1 1.693 0.000 . 1 . . . . A 26 LYS HD2 . 34418 1 179 . 1 . 1 26 26 LYS HD3 H 1 1.694 0.000 . 1 . . . . A 26 LYS HD3 . 34418 1 180 . 1 . 1 26 26 LYS HE2 H 1 2.987 0.000 . 1 . . . . A 26 LYS HE2 . 34418 1 181 . 1 . 1 26 26 LYS HE3 H 1 2.987 0.000 . 1 . . . . A 26 LYS HE3 . 34418 1 182 . 1 . 1 27 27 CYS H H 1 8.894 0.000 . 1 . . . . A 27 CYS H . 34418 1 183 . 1 . 1 27 27 CYS HA H 1 4.782 0.000 . 1 . . . . A 27 CYS HA . 34418 1 184 . 1 . 1 27 27 CYS HB2 H 1 2.529 0.000 . 1 . . . . A 27 CYS HB2 . 34418 1 185 . 1 . 1 27 27 CYS HB3 H 1 2.805 0.000 . 1 . . . . A 27 CYS HB3 . 34418 1 186 . 1 . 1 28 28 MET H H 1 8.840 0.000 . 1 . . . . A 28 MET H . 34418 1 187 . 1 . 1 28 28 MET HA H 1 4.759 0.000 . 1 . . . . A 28 MET HA . 34418 1 188 . 1 . 1 28 28 MET HB2 H 1 1.870 0.000 . 1 . . . . A 28 MET HB2 . 34418 1 189 . 1 . 1 28 28 MET HB3 H 1 2.068 0.000 . 1 . . . . A 28 MET HB3 . 34418 1 190 . 1 . 1 28 28 MET HG2 H 1 2.408 0.000 . 1 . . . . A 28 MET HG2 . 34418 1 191 . 1 . 1 28 28 MET HG3 H 1 2.452 0.000 . 1 . . . . A 28 MET HG3 . 34418 1 192 . 1 . 1 29 29 ASN H H 1 9.358 0.000 . 1 . . . . A 29 ASN H . 34418 1 193 . 1 . 1 29 29 ASN HA H 1 4.313 0.000 . 1 . . . . A 29 ASN HA . 34418 1 194 . 1 . 1 29 29 ASN HB2 H 1 2.712 0.000 . 1 . . . . A 29 ASN HB2 . 34418 1 195 . 1 . 1 29 29 ASN HB3 H 1 2.997 0.000 . 1 . . . . A 29 ASN HB3 . 34418 1 196 . 1 . 1 29 29 ASN HD21 H 1 6.904 0.000 . 1 . . . . A 29 ASN HD21 . 34418 1 197 . 1 . 1 29 29 ASN HD22 H 1 7.607 0.000 . 1 . . . . A 29 ASN HD22 . 34418 1 198 . 1 . 1 30 30 LYS H H 1 8.392 0.000 . 1 . . . . A 30 LYS H . 34418 1 199 . 1 . 1 30 30 LYS HA H 1 3.976 0.000 . 1 . . . . A 30 LYS HA . 34418 1 200 . 1 . 1 30 30 LYS HB2 H 1 2.151 0.000 . 1 . . . . A 30 LYS HB2 . 34418 1 201 . 1 . 1 30 30 LYS HB3 H 1 2.232 0.000 . 1 . . . . A 30 LYS HB3 . 34418 1 202 . 1 . 1 30 30 LYS HG2 H 1 1.364 0.000 . 1 . . . . A 30 LYS HG2 . 34418 1 203 . 1 . 1 30 30 LYS HG3 H 1 1.364 0.000 . 1 . . . . A 30 LYS HG3 . 34418 1 204 . 1 . 1 30 30 LYS HD2 H 1 1.676 0.000 . 1 . . . . A 30 LYS HD2 . 34418 1 205 . 1 . 1 30 30 LYS HD3 H 1 1.736 0.000 . 1 . . . . A 30 LYS HD3 . 34418 1 206 . 1 . 1 30 30 LYS HE2 H 1 3.004 0.000 . 1 . . . . A 30 LYS HE2 . 34418 1 207 . 1 . 1 30 30 LYS HE3 H 1 3.005 0.000 . 1 . . . . A 30 LYS HE3 . 34418 1 208 . 1 . 1 31 31 LYS H H 1 7.700 0.000 . 1 . . . . A 31 LYS H . 34418 1 209 . 1 . 1 31 31 LYS HA H 1 5.005 0.000 . 1 . . . . A 31 LYS HA . 34418 1 210 . 1 . 1 31 31 LYS HB2 H 1 1.641 0.000 . 1 . . . . A 31 LYS HB2 . 34418 1 211 . 1 . 1 31 31 LYS HB3 H 1 1.646 0.000 . 1 . . . . A 31 LYS HB3 . 34418 1 212 . 1 . 1 31 31 LYS HG2 H 1 1.394 0.000 . 1 . . . . A 31 LYS HG2 . 34418 1 213 . 1 . 1 31 31 LYS HG3 H 1 1.394 0.000 . 1 . . . . A 31 LYS HG3 . 34418 1 214 . 1 . 1 31 31 LYS HD2 H 1 1.704 0.000 . 1 . . . . A 31 LYS HD2 . 34418 1 215 . 1 . 1 31 31 LYS HD3 H 1 1.707 0.000 . 1 . . . . A 31 LYS HD3 . 34418 1 216 . 1 . 1 31 31 LYS HE2 H 1 3.002 0.000 . 1 . . . . A 31 LYS HE2 . 34418 1 217 . 1 . 1 31 31 LYS HE3 H 1 3.002 0.000 . 1 . . . . A 31 LYS HE3 . 34418 1 218 . 1 . 1 32 32 CYS H H 1 9.092 0.000 . 1 . . . . A 32 CYS H . 34418 1 219 . 1 . 1 32 32 CYS HA H 1 5.004 0.000 . 1 . . . . A 32 CYS HA . 34418 1 220 . 1 . 1 32 32 CYS HB2 H 1 2.699 0.000 . 1 . . . . A 32 CYS HB2 . 34418 1 221 . 1 . 1 32 32 CYS HB3 H 1 2.797 0.000 . 1 . . . . A 32 CYS HB3 . 34418 1 222 . 1 . 1 33 33 LYS H H 1 9.403 0.000 . 1 . . . . A 33 LYS H . 34418 1 223 . 1 . 1 33 33 LYS HA H 1 4.573 0.000 . 1 . . . . A 33 LYS HA . 34418 1 224 . 1 . 1 33 33 LYS HB2 H 1 1.767 0.000 . 1 . . . . A 33 LYS HB2 . 34418 1 225 . 1 . 1 33 33 LYS HB3 H 1 1.928 0.000 . 1 . . . . A 33 LYS HB3 . 34418 1 226 . 1 . 1 33 33 LYS HG2 H 1 1.499 0.000 . 1 . . . . A 33 LYS HG2 . 34418 1 227 . 1 . 1 33 33 LYS HG3 H 1 1.499 0.000 . 1 . . . . A 33 LYS HG3 . 34418 1 228 . 1 . 1 33 33 LYS HD2 H 1 1.688 0.000 . 1 . . . . A 33 LYS HD2 . 34418 1 229 . 1 . 1 33 33 LYS HD3 H 1 1.758 0.000 . 1 . . . . A 33 LYS HD3 . 34418 1 230 . 1 . 1 33 33 LYS HE2 H 1 3.003 0.000 . 1 . . . . A 33 LYS HE2 . 34418 1 231 . 1 . 1 33 33 LYS HE3 H 1 3.001 0.000 . 1 . . . . A 33 LYS HE3 . 34418 1 232 . 1 . 1 34 34 CYS H H 1 8.443 0.000 . 1 . . . . A 34 CYS H . 34418 1 233 . 1 . 1 34 34 CYS HA H 1 4.760 0.000 . 1 . . . . A 34 CYS HA . 34418 1 234 . 1 . 1 34 34 CYS HB2 H 1 2.702 0.000 . 1 . . . . A 34 CYS HB2 . 34418 1 235 . 1 . 1 34 34 CYS HB3 H 1 3.273 0.000 . 1 . . . . A 34 CYS HB3 . 34418 1 stop_ save_