data_30626 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30626 _Entry.Title ; Solution structure of conotoxin MiXXVIIA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-06 _Entry.Accession_date 2019-07-06 _Entry.Last_release_date 2019-08-08 _Entry.Original_release_date 2019-08-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30626 stop_ 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 N. Daly N. L. . . 30626 2 Z. Dekan Z. . . . 30626 3 A. Jin A. H. . . 30626 4 P. Alewood P. F. . . 30626 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30626 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30626 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 2 30626 '15N chemical shifts' 15 30626 '1H chemical shifts' 159 30626 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 . . 2019-08-09 . original BMRB . 30626 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6PPC . 30626 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30626 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/anie.201708927 _Citation.PubMed_ID 28984021 _Citation.Full_citation . _Citation.Title ; Conotoxin phi-MiXXVIIA from the Superfamily G2 Employs a Novel Cysteine Framework that Mimics Granulin and Displays Anti-Apoptotic Activity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue . _Citation.Journal_ASTM ACIEAY _Citation.Journal_ISSN 1521-3773 _Citation.Journal_CSD 0179 _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 14973 _Citation.Page_last 14976 _Citation.Year 2017 _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 A. Jin A. H. . . 30626 1 2 Z. Dekan Z. . . . 30626 1 3 M. Smout M. J. . . 30626 1 4 D. Wilson D. . . . 30626 1 5 S. Dutertre S. . . . 30626 1 6 I. Vetter I. . . . 30626 1 7 R. Lewis R. J. . . 30626 1 8 A. Loukas A. . . . 30626 1 9 N. Daly N. L. . . 30626 1 10 P. Alewood P. F. . . 30626 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30626 _Assembly.ID 1 _Assembly.Name 'Conopeptide phi-MiXXVIIA' _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 entity_1 1 $entity_1 A A yes . . . . . . 30626 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 3 3 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 30626 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 30626 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30626 1 4 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 30626 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30626 _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 ; EDCGSDCMPCGGECCCEPNS CIDGTCHHESSPN ; _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 33 _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 3422.695 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Conopeptide Mi045' na 30626 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 . GLU . 30626 1 2 . ASP . 30626 1 3 . CYS . 30626 1 4 . GLY . 30626 1 5 . SER . 30626 1 6 . ASP . 30626 1 7 . CYS . 30626 1 8 . MET . 30626 1 9 . PRO . 30626 1 10 . CYS . 30626 1 11 . GLY . 30626 1 12 . GLY . 30626 1 13 . GLU . 30626 1 14 . CYS . 30626 1 15 . CYS . 30626 1 16 . CYS . 30626 1 17 . GLU . 30626 1 18 . PRO . 30626 1 19 . ASN . 30626 1 20 . SER . 30626 1 21 . CYS . 30626 1 22 . ILE . 30626 1 23 . ASP . 30626 1 24 . GLY . 30626 1 25 . THR . 30626 1 26 . CYS . 30626 1 27 . HIS . 30626 1 28 . HIS . 30626 1 29 . GLU . 30626 1 30 . SER . 30626 1 31 . SER . 30626 1 32 . PRO . 30626 1 33 . ASN . 30626 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 . GLU 1 1 30626 1 . ASP 2 2 30626 1 . CYS 3 3 30626 1 . GLY 4 4 30626 1 . SER 5 5 30626 1 . ASP 6 6 30626 1 . CYS 7 7 30626 1 . MET 8 8 30626 1 . PRO 9 9 30626 1 . CYS 10 10 30626 1 . GLY 11 11 30626 1 . GLY 12 12 30626 1 . GLU 13 13 30626 1 . CYS 14 14 30626 1 . CYS 15 15 30626 1 . CYS 16 16 30626 1 . GLU 17 17 30626 1 . PRO 18 18 30626 1 . ASN 19 19 30626 1 . SER 20 20 30626 1 . CYS 21 21 30626 1 . ILE 22 22 30626 1 . ASP 23 23 30626 1 . GLY 24 24 30626 1 . THR 25 25 30626 1 . CYS 26 26 30626 1 . HIS 27 27 30626 1 . HIS 28 28 30626 1 . GLU 29 29 30626 1 . SER 30 30 30626 1 . SER 31 31 30626 1 . PRO 32 32 30626 1 . ASN 33 33 30626 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 30626 _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 . 69564 organism . 'Conus miles' 'Soldier cone' . . Eukaryota Metazoa Conus miles . . . . . . . . . . . . . 30626 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 30626 _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' . . . . . . . . . . . . . . . . 30626 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30626 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM phi-MiXXVIIA, 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 phi-MiXXVIIA 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30626 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30626 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM phi-MiXXVIIA, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 phi-MiXXVIIA 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30626 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30626 _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 30626 1 pH 5 . pH 30626 1 pressure 1 . atm 30626 1 temperature 290 . K 30626 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30626 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30626 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30626 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30626 _Software.ID 2 _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 CCPN . . 30626 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30626 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30626 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30626 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30626 3 . 'structure calculation' 30626 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 30626 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30626 _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 . 600 . . . 30626 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 30626 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30626 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30626 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30626 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30626 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30626 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30626 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30626 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 30626 _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 . . . . . 30626 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30626 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30626 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 30626 _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 DQF-COSY' . . . 30626 1 2 '2D 1H-1H TOCSY' . . . 30626 1 3 '2D 1H-15N HSQC' . . . 30626 1 4 '2D 1H-13C HSQC' . . . 30626 1 5 '2D 1H-1H NOESY' . . . 30626 1 6 '2D 1H-1H TOCSY' . . . 30626 1 7 '2D 1H-1H NOESY' . . . 30626 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.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 GLU HA H 1 3.892 0.000 . . . . . . A 1 GLU HA . 30626 1 2 . 1 1 1 1 GLU HB2 H 1 1.954 0.000 . . . . . . A 1 GLU HB2 . 30626 1 3 . 1 1 1 1 GLU HB3 H 1 1.954 0.000 . . . . . . A 1 GLU HB3 . 30626 1 4 . 1 1 1 1 GLU HG2 H 1 2.267 0.000 . . . . . . A 1 GLU HG2 . 30626 1 5 . 1 1 1 1 GLU HG3 H 1 2.267 0.000 . . . . . . A 1 GLU HG3 . 30626 1 6 . 1 1 2 2 ASP H H 1 8.798 0.001 . . . . . . A 2 ASP H . 30626 1 7 . 1 1 2 2 ASP HA H 1 4.666 0.000 . . . . . . A 2 ASP HA . 30626 1 8 . 1 1 2 2 ASP HB2 H 1 2.583 0.000 . . . . . . A 2 ASP HB2 . 30626 1 9 . 1 1 2 2 ASP HB3 H 1 2.729 0.000 . . . . . . A 2 ASP HB3 . 30626 1 10 . 1 1 3 3 CYS H H 1 8.682 0.001 . . . . . . A 3 CYS H . 30626 1 11 . 1 1 3 3 CYS HA H 1 4.662 0.000 . . . . . . A 3 CYS HA . 30626 1 12 . 1 1 3 3 CYS HB2 H 1 2.487 0.000 . . . . . . A 3 CYS HB2 . 30626 1 13 . 1 1 3 3 CYS HB3 H 1 2.735 0.000 . . . . . . A 3 CYS HB3 . 30626 1 14 . 1 1 4 4 GLY H H 1 8.416 0.006 . . . . . . A 4 GLY H . 30626 1 15 . 1 1 4 4 GLY HA2 H 1 3.816 0.000 . . . . . . A 4 GLY HA2 . 30626 1 16 . 1 1 4 4 GLY HA3 H 1 3.941 0.000 . . . . . . A 4 GLY HA3 . 30626 1 17 . 1 1 4 4 GLY N N 15 109.089 0.000 . . . . . . A 4 GLY N . 30626 1 18 . 1 1 5 5 SER H H 1 8.240 0.000 . . . . . . A 5 SER H . 30626 1 19 . 1 1 5 5 SER HA H 1 4.039 0.000 . . . . . . A 5 SER HA . 30626 1 20 . 1 1 5 5 SER HB2 H 1 3.706 0.000 . . . . . . A 5 SER HB2 . 30626 1 21 . 1 1 5 5 SER HB3 H 1 3.706 0.000 . . . . . . A 5 SER HB3 . 30626 1 22 . 1 1 6 6 ASP H H 1 8.782 0.000 . . . . . . A 6 ASP H . 30626 1 23 . 1 1 6 6 ASP HA H 1 4.502 0.000 . . . . . . A 6 ASP HA . 30626 1 24 . 1 1 6 6 ASP HB2 H 1 2.959 0.000 . . . . . . A 6 ASP HB2 . 30626 1 25 . 1 1 6 6 ASP HB3 H 1 2.959 0.000 . . . . . . A 6 ASP HB3 . 30626 1 26 . 1 1 7 7 CYS H H 1 7.605 0.016 . . . . . . A 7 CYS H . 30626 1 27 . 1 1 7 7 CYS HA H 1 5.221 0.020 . . . . . . A 7 CYS HA . 30626 1 28 . 1 1 7 7 CYS HB2 H 1 2.121 0.000 . . . . . . A 7 CYS HB2 . 30626 1 29 . 1 1 7 7 CYS HB3 H 1 3.346 0.000 . . . . . . A 7 CYS HB3 . 30626 1 30 . 1 1 7 7 CYS CA C 13 55.834 0.000 . . . . . . A 7 CYS CA . 30626 1 31 . 1 1 7 7 CYS N N 15 115.318 0.000 . . . . . . A 7 CYS N . 30626 1 32 . 1 1 8 8 MET H H 1 8.319 0.002 . . . . . . A 8 MET H . 30626 1 33 . 1 1 8 8 MET HA H 1 4.988 0.000 . . . . . . A 8 MET HA . 30626 1 34 . 1 1 8 8 MET HB2 H 1 1.956 0.000 . . . . . . A 8 MET HB2 . 30626 1 35 . 1 1 8 8 MET HB3 H 1 1.877 0.000 . . . . . . A 8 MET HB3 . 30626 1 36 . 1 1 8 8 MET HG2 H 1 2.470 0.000 . . . . . . A 8 MET HG2 . 30626 1 37 . 1 1 8 8 MET HG3 H 1 2.470 0.000 . . . . . . A 8 MET HG3 . 30626 1 38 . 1 1 8 8 MET N N 15 124.002 0.000 . . . . . . A 8 MET N . 30626 1 39 . 1 1 9 9 PRO HA H 1 4.425 0.002 . . . . . . A 9 PRO HA . 30626 1 40 . 1 1 9 9 PRO HB2 H 1 2.079 0.004 . . . . . . A 9 PRO HB2 . 30626 1 41 . 1 1 9 9 PRO HB3 H 1 2.079 0.004 . . . . . . A 9 PRO HB3 . 30626 1 42 . 1 1 9 9 PRO HG2 H 1 1.846 0.007 . . . . . . A 9 PRO HG2 . 30626 1 43 . 1 1 9 9 PRO HG3 H 1 1.846 0.007 . . . . . . A 9 PRO HG3 . 30626 1 44 . 1 1 9 9 PRO HD2 H 1 3.663 0.002 . . . . . . A 9 PRO HD2 . 30626 1 45 . 1 1 9 9 PRO HD3 H 1 3.663 0.002 . . . . . . A 9 PRO HD3 . 30626 1 46 . 1 1 10 10 CYS H H 1 8.670 0.001 . . . . . . A 10 CYS H . 30626 1 47 . 1 1 10 10 CYS HA H 1 4.636 0.000 . . . . . . A 10 CYS HA . 30626 1 48 . 1 1 10 10 CYS HB2 H 1 2.474 0.000 . . . . . . A 10 CYS HB2 . 30626 1 49 . 1 1 10 10 CYS HB3 H 1 2.909 0.000 . . . . . . A 10 CYS HB3 . 30626 1 50 . 1 1 11 11 GLY H H 1 9.191 0.005 . . . . . . A 11 GLY H . 30626 1 51 . 1 1 11 11 GLY HA2 H 1 3.744 0.000 . . . . . . A 11 GLY HA2 . 30626 1 52 . 1 1 11 11 GLY HA3 H 1 3.912 0.000 . . . . . . A 11 GLY HA3 . 30626 1 53 . 1 1 11 11 GLY N N 15 118.266 0.000 . . . . . . A 11 GLY N . 30626 1 54 . 1 1 12 12 GLY H H 1 8.555 0.011 . . . . . . A 12 GLY H . 30626 1 55 . 1 1 12 12 GLY HA2 H 1 4.016 0.000 . . . . . . A 12 GLY HA2 . 30626 1 56 . 1 1 12 12 GLY HA3 H 1 3.633 0.000 . . . . . . A 12 GLY HA3 . 30626 1 57 . 1 1 12 12 GLY N N 15 108.602 0.000 . . . . . . A 12 GLY N . 30626 1 58 . 1 1 13 13 GLU H H 1 7.356 0.015 . . . . . . A 13 GLU H . 30626 1 59 . 1 1 13 13 GLU HB2 H 1 2.065 0.000 . . . . . . A 13 GLU HB2 . 30626 1 60 . 1 1 13 13 GLU HB3 H 1 1.848 0.000 . . . . . . A 13 GLU HB3 . 30626 1 61 . 1 1 13 13 GLU HG2 H 1 2.272 0.000 . . . . . . A 13 GLU HG2 . 30626 1 62 . 1 1 13 13 GLU HG3 H 1 2.272 0.000 . . . . . . A 13 GLU HG3 . 30626 1 63 . 1 1 13 13 GLU N N 15 117.712 0.000 . . . . . . A 13 GLU N . 30626 1 64 . 1 1 14 14 CYS H H 1 8.712 0.002 . . . . . . A 14 CYS H . 30626 1 65 . 1 1 14 14 CYS HA H 1 4.653 0.000 . . . . . . A 14 CYS HA . 30626 1 66 . 1 1 14 14 CYS HB2 H 1 2.479 0.000 . . . . . . A 14 CYS HB2 . 30626 1 67 . 1 1 14 14 CYS HB3 H 1 2.778 0.000 . . . . . . A 14 CYS HB3 . 30626 1 68 . 1 1 15 15 CYS H H 1 9.117 0.011 . . . . . . A 15 CYS H . 30626 1 69 . 1 1 15 15 CYS HA H 1 4.968 0.000 . . . . . . A 15 CYS HA . 30626 1 70 . 1 1 15 15 CYS HB2 H 1 2.643 0.000 . . . . . . A 15 CYS HB2 . 30626 1 71 . 1 1 15 15 CYS HB3 H 1 2.864 0.000 . . . . . . A 15 CYS HB3 . 30626 1 72 . 1 1 15 15 CYS N N 15 125.473 0.000 . . . . . . A 15 CYS N . 30626 1 73 . 1 1 16 16 CYS H H 1 9.641 0.004 . . . . . . A 16 CYS H . 30626 1 74 . 1 1 16 16 CYS HA H 1 4.966 0.000 . . . . . . A 16 CYS HA . 30626 1 75 . 1 1 16 16 CYS HB2 H 1 2.769 0.000 . . . . . . A 16 CYS HB2 . 30626 1 76 . 1 1 16 16 CYS HB3 H 1 2.996 0.000 . . . . . . A 16 CYS HB3 . 30626 1 77 . 1 1 16 16 CYS N N 15 131.027 0.000 . . . . . . A 16 CYS N . 30626 1 78 . 1 1 17 17 GLU H H 1 8.441 0.002 . . . . . . A 17 GLU H . 30626 1 79 . 1 1 17 17 GLU HA H 1 4.358 0.000 . . . . . . A 17 GLU HA . 30626 1 80 . 1 1 17 17 GLU HB2 H 1 2.025 0.000 . . . . . . A 17 GLU HB2 . 30626 1 81 . 1 1 17 17 GLU HB3 H 1 1.879 0.000 . . . . . . A 17 GLU HB3 . 30626 1 82 . 1 1 17 17 GLU HG2 H 1 2.529 0.000 . . . . . . A 17 GLU HG2 . 30626 1 83 . 1 1 17 17 GLU HG3 H 1 2.529 0.000 . . . . . . A 17 GLU HG3 . 30626 1 84 . 1 1 18 18 PRO HA H 1 4.535 0.002 . . . . . . A 18 PRO HA . 30626 1 85 . 1 1 18 18 PRO HB2 H 1 2.054 0.000 . . . . . . A 18 PRO HB2 . 30626 1 86 . 1 1 18 18 PRO HB3 H 1 2.163 0.000 . . . . . . A 18 PRO HB3 . 30626 1 87 . 1 1 18 18 PRO HG2 H 1 1.807 0.002 . . . . . . A 18 PRO HG2 . 30626 1 88 . 1 1 18 18 PRO HG3 H 1 1.462 0.003 . . . . . . A 18 PRO HG3 . 30626 1 89 . 1 1 18 18 PRO HD2 H 1 3.341 0.001 . . . . . . A 18 PRO HD2 . 30626 1 90 . 1 1 18 18 PRO HD3 H 1 3.341 0.001 . . . . . . A 18 PRO HD3 . 30626 1 91 . 1 1 19 19 ASN H H 1 8.656 0.001 . . . . . . A 19 ASN H . 30626 1 92 . 1 1 19 19 ASN HA H 1 4.562 0.000 . . . . . . A 19 ASN HA . 30626 1 93 . 1 1 19 19 ASN HB2 H 1 2.559 0.000 . . . . . . A 19 ASN HB2 . 30626 1 94 . 1 1 19 19 ASN HB3 H 1 2.559 0.000 . . . . . . A 19 ASN HB3 . 30626 1 95 . 1 1 19 19 ASN HD21 H 1 6.917 0.000 . . . . . . A 19 ASN HD21 . 30626 1 96 . 1 1 19 19 ASN HD22 H 1 7.117 0.000 . . . . . . A 19 ASN HD22 . 30626 1 97 . 1 1 20 20 SER H H 1 8.211 0.001 . . . . . . A 20 SER H . 30626 1 98 . 1 1 20 20 SER HA H 1 4.559 0.000 . . . . . . A 20 SER HA . 30626 1 99 . 1 1 20 20 SER HB2 H 1 3.503 0.000 . . . . . . A 20 SER HB2 . 30626 1 100 . 1 1 20 20 SER HB3 H 1 3.576 0.000 . . . . . . A 20 SER HB3 . 30626 1 101 . 1 1 21 21 CYS H H 1 9.057 0.006 . . . . . . A 21 CYS H . 30626 1 102 . 1 1 21 21 CYS HA H 1 4.991 0.000 . . . . . . A 21 CYS HA . 30626 1 103 . 1 1 21 21 CYS HB2 H 1 2.364 0.000 . . . . . . A 21 CYS HB2 . 30626 1 104 . 1 1 21 21 CYS HB3 H 1 3.157 0.000 . . . . . . A 21 CYS HB3 . 30626 1 105 . 1 1 21 21 CYS N N 15 126.326 0.000 . . . . . . A 21 CYS N . 30626 1 106 . 1 1 22 22 ILE H H 1 8.853 0.003 . . . . . . A 22 ILE H . 30626 1 107 . 1 1 22 22 ILE HA H 1 4.156 0.000 . . . . . . A 22 ILE HA . 30626 1 108 . 1 1 22 22 ILE HB H 1 1.170 0.000 . . . . . . A 22 ILE HB . 30626 1 109 . 1 1 22 22 ILE HG12 H 1 0.445 0.000 . . . . . . A 22 ILE HG12 . 30626 1 110 . 1 1 22 22 ILE HG13 H 1 0.812 0.000 . . . . . . A 22 ILE HG13 . 30626 1 111 . 1 1 22 22 ILE HG21 H 1 0.608 0.000 . . . . . . A 22 ILE HG21 . 30626 1 112 . 1 1 22 22 ILE HG22 H 1 0.608 0.000 . . . . . . A 22 ILE HG22 . 30626 1 113 . 1 1 22 22 ILE HG23 H 1 0.608 0.000 . . . . . . A 22 ILE HG23 . 30626 1 114 . 1 1 23 23 ASP H H 1 9.473 0.005 . . . . . . A 23 ASP H . 30626 1 115 . 1 1 23 23 ASP HA H 1 4.243 0.000 . . . . . . A 23 ASP HA . 30626 1 116 . 1 1 23 23 ASP HB2 H 1 2.674 0.000 . . . . . . A 23 ASP HB2 . 30626 1 117 . 1 1 23 23 ASP HB3 H 1 3.038 0.000 . . . . . . A 23 ASP HB3 . 30626 1 118 . 1 1 23 23 ASP N N 15 126.911 0.000 . . . . . . A 23 ASP N . 30626 1 119 . 1 1 24 24 GLY H H 1 8.265 0.003 . . . . . . A 24 GLY H . 30626 1 120 . 1 1 24 24 GLY HA2 H 1 3.332 0.000 . . . . . . A 24 GLY HA2 . 30626 1 121 . 1 1 24 24 GLY HA3 H 1 3.946 0.000 . . . . . . A 24 GLY HA3 . 30626 1 122 . 1 1 25 25 THR H H 1 7.553 0.014 . . . . . . A 25 THR H . 30626 1 123 . 1 1 25 25 THR HA H 1 4.378 0.001 . . . . . . A 25 THR HA . 30626 1 124 . 1 1 25 25 THR HB H 1 3.894 0.000 . . . . . . A 25 THR HB . 30626 1 125 . 1 1 25 25 THR HG21 H 1 0.948 0.000 . . . . . . A 25 THR HG21 . 30626 1 126 . 1 1 25 25 THR HG22 H 1 0.948 0.000 . . . . . . A 25 THR HG22 . 30626 1 127 . 1 1 25 25 THR HG23 H 1 0.948 0.000 . . . . . . A 25 THR HG23 . 30626 1 128 . 1 1 25 25 THR CA C 13 63.587 0.000 . . . . . . A 25 THR CA . 30626 1 129 . 1 1 25 25 THR N N 15 113.377 0.000 . . . . . . A 25 THR N . 30626 1 130 . 1 1 26 26 CYS H H 1 8.972 0.007 . . . . . . A 26 CYS H . 30626 1 131 . 1 1 26 26 CYS HA H 1 4.864 0.000 . . . . . . A 26 CYS HA . 30626 1 132 . 1 1 26 26 CYS HB2 H 1 2.753 0.000 . . . . . . A 26 CYS HB2 . 30626 1 133 . 1 1 26 26 CYS HB3 H 1 2.892 0.000 . . . . . . A 26 CYS HB3 . 30626 1 134 . 1 1 26 26 CYS N N 15 125.794 0.000 . . . . . . A 26 CYS N . 30626 1 135 . 1 1 27 27 HIS H H 1 9.579 0.011 . . . . . . A 27 HIS H . 30626 1 136 . 1 1 27 27 HIS HA H 1 4.535 0.000 . . . . . . A 27 HIS HA . 30626 1 137 . 1 1 27 27 HIS HB2 H 1 3.173 0.000 . . . . . . A 27 HIS HB2 . 30626 1 138 . 1 1 27 27 HIS HB3 H 1 3.080 0.000 . . . . . . A 27 HIS HB3 . 30626 1 139 . 1 1 27 27 HIS HD2 H 1 7.223 0.000 . . . . . . A 27 HIS HD2 . 30626 1 140 . 1 1 27 27 HIS HE1 H 1 8.533 0.000 . . . . . . A 27 HIS HE1 . 30626 1 141 . 1 1 27 27 HIS N N 15 129.982 0.000 . . . . . . A 27 HIS N . 30626 1 142 . 1 1 28 28 HIS H H 1 8.853 0.007 . . . . . . A 28 HIS H . 30626 1 143 . 1 1 28 28 HIS HA H 1 4.720 0.000 . . . . . . A 28 HIS HA . 30626 1 144 . 1 1 28 28 HIS HB2 H 1 3.011 0.000 . . . . . . A 28 HIS HB2 . 30626 1 145 . 1 1 28 28 HIS HB3 H 1 3.011 0.000 . . . . . . A 28 HIS HB3 . 30626 1 146 . 1 1 28 28 HIS HD2 H 1 7.100 0.000 . . . . . . A 28 HIS HD2 . 30626 1 147 . 1 1 28 28 HIS HE1 H 1 8.476 0.000 . . . . . . A 28 HIS HE1 . 30626 1 148 . 1 1 28 28 HIS N N 15 123.693 0.000 . . . . . . A 28 HIS N . 30626 1 149 . 1 1 29 29 GLU H H 1 8.287 0.001 . . . . . . A 29 GLU H . 30626 1 150 . 1 1 29 29 GLU HA H 1 4.315 0.000 . . . . . . A 29 GLU HA . 30626 1 151 . 1 1 29 29 GLU HB2 H 1 1.952 0.000 . . . . . . A 29 GLU HB2 . 30626 1 152 . 1 1 29 29 GLU HB3 H 1 1.764 0.000 . . . . . . A 29 GLU HB3 . 30626 1 153 . 1 1 29 29 GLU HG2 H 1 2.342 0.000 . . . . . . A 29 GLU HG2 . 30626 1 154 . 1 1 29 29 GLU HG3 H 1 2.342 0.000 . . . . . . A 29 GLU HG3 . 30626 1 155 . 1 1 30 30 SER H H 1 8.393 0.001 . . . . . . A 30 SER H . 30626 1 156 . 1 1 30 30 SER HA H 1 4.319 0.000 . . . . . . A 30 SER HA . 30626 1 157 . 1 1 30 30 SER HB2 H 1 3.709 0.000 . . . . . . A 30 SER HB2 . 30626 1 158 . 1 1 30 30 SER HB3 H 1 3.709 0.000 . . . . . . A 30 SER HB3 . 30626 1 159 . 1 1 31 31 SER H H 1 8.064 0.001 . . . . . . A 31 SER H . 30626 1 160 . 1 1 31 31 SER HA H 1 4.425 0.000 . . . . . . A 31 SER HA . 30626 1 161 . 1 1 31 31 SER HB2 H 1 3.609 0.000 . . . . . . A 31 SER HB2 . 30626 1 162 . 1 1 31 31 SER HB3 H 1 3.609 0.000 . . . . . . A 31 SER HB3 . 30626 1 163 . 1 1 32 32 PRO HA H 1 4.320 0.001 . . . . . . A 32 PRO HA . 30626 1 164 . 1 1 32 32 PRO HB2 H 1 2.135 0.001 . . . . . . A 32 PRO HB2 . 30626 1 165 . 1 1 32 32 PRO HB3 H 1 2.135 0.001 . . . . . . A 32 PRO HB3 . 30626 1 166 . 1 1 32 32 PRO HG2 H 1 1.889 0.002 . . . . . . A 32 PRO HG2 . 30626 1 167 . 1 1 32 32 PRO HG3 H 1 1.889 0.002 . . . . . . A 32 PRO HG3 . 30626 1 168 . 1 1 32 32 PRO HD2 H 1 3.637 0.001 . . . . . . A 32 PRO HD2 . 30626 1 169 . 1 1 32 32 PRO HD3 H 1 3.637 0.001 . . . . . . A 32 PRO HD3 . 30626 1 170 . 1 1 33 33 ASN H H 1 8.077 0.001 . . . . . . A 33 ASN H . 30626 1 171 . 1 1 33 33 ASN HA H 1 4.451 0.000 . . . . . . A 33 ASN HA . 30626 1 172 . 1 1 33 33 ASN HB2 H 1 2.617 0.000 . . . . . . A 33 ASN HB2 . 30626 1 173 . 1 1 33 33 ASN HB3 H 1 2.674 0.000 . . . . . . A 33 ASN HB3 . 30626 1 174 . 1 1 33 33 ASN HD21 H 1 6.755 0.000 . . . . . . A 33 ASN HD21 . 30626 1 175 . 1 1 33 33 ASN HD22 H 1 7.452 0.013 . . . . . . A 33 ASN HD22 . 30626 1 176 . 1 1 33 33 ASN ND2 N 15 112.647 0.000 . . . . . . A 33 ASN ND2 . 30626 1 stop_ save_