data_34335 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34335 _Entry.Title ; H-Vc7.2, H-superfamily conotoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-10 _Entry.Accession_date 2018-12-10 _Entry.Last_release_date 2019-04-08 _Entry.Original_release_date 2019-04-08 _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' 34335 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 L. Nielsen L. D. . . 34335 2 M. Foged M. M. . . 34335 3 K. Teilum K. . . . 34335 4 L. Ellgaard L. . . . 34335 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cysteine framework VI/VII' . 34335 'Cysteine rich' . 34335 'Mini-granulin fold' . 34335 TOXIN . 34335 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34335 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 63 34335 '15N chemical shifts' 22 34335 '1H chemical shifts' 149 34335 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 . . 2019-07-31 2018-12-10 update BMRB 'update entry citation' 34335 1 . . 2019-04-11 2018-12-10 original author 'original release' 34335 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6Q5Z . 34335 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34335 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30975904 _Citation.Full_citation . _Citation.Title ; The three-dimensional structure of an H-superfamily conotoxin reveals a granulin fold arising from a common ICK cysteine framework ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 294 _Citation.Journal_issue 22 _Citation.Journal_ASTM JBCHA3 _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0071 _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 8745 _Citation.Page_last 8759 _Citation.Year 2019 _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 Lau Nielsen L. D. . . 34335 1 2 Mads Foged M. M. . . 34335 1 3 Anastasia Albert A. . . . 34335 1 4 Andreas Bertelsen A. B. . . 34335 1 5 Cecilie Soltoft C. L. . . 34335 1 6 Samuel Robinson S. D. . . 34335 1 7 Steen Petersen S. V. . . 34335 1 8 Anthony Purcell A. W. . . 34335 1 9 Baldomero Olivera B. M. . . 34335 1 10 Raymond Norton R. S. . . 34335 1 11 Terje Vasskog T. . . . 34335 1 12 Helena Safavi-Hemami H. . . . 34335 1 13 Kaare Teilum K. . . . 34335 1 14 Lars Ellgaard L. . . . 34335 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34335 _Assembly.ID 1 _Assembly.Name 'Conotoxin Vc7.2' _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 . . . . . . 34335 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 8 8 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 34335 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 34335 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . . . 34335 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34335 _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 ; GAMGNVNCGGVPCKFGCCRE DRCREIDCD ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3112.570 _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 H_Vc7.2 na 34335 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34335 1 2 . ALA . 34335 1 3 . MET . 34335 1 4 . GLY . 34335 1 5 . ASN . 34335 1 6 . VAL . 34335 1 7 . ASN . 34335 1 8 . CYS . 34335 1 9 . GLY . 34335 1 10 . GLY . 34335 1 11 . VAL . 34335 1 12 . PRO . 34335 1 13 . CYS . 34335 1 14 . LYS . 34335 1 15 . PHE . 34335 1 16 . GLY . 34335 1 17 . CYS . 34335 1 18 . CYS . 34335 1 19 . ARG . 34335 1 20 . GLU . 34335 1 21 . ASP . 34335 1 22 . ARG . 34335 1 23 . CYS . 34335 1 24 . ARG . 34335 1 25 . GLU . 34335 1 26 . ILE . 34335 1 27 . ASP . 34335 1 28 . CYS . 34335 1 29 . ASP . 34335 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 34335 1 . ALA 2 2 34335 1 . MET 3 3 34335 1 . GLY 4 4 34335 1 . ASN 5 5 34335 1 . VAL 6 6 34335 1 . ASN 7 7 34335 1 . CYS 8 8 34335 1 . GLY 9 9 34335 1 . GLY 10 10 34335 1 . VAL 11 11 34335 1 . PRO 12 12 34335 1 . CYS 13 13 34335 1 . LYS 14 14 34335 1 . PHE 15 15 34335 1 . GLY 16 16 34335 1 . CYS 17 17 34335 1 . CYS 18 18 34335 1 . ARG 19 19 34335 1 . GLU 20 20 34335 1 . ASP 21 21 34335 1 . ARG 22 22 34335 1 . CYS 23 23 34335 1 . ARG 24 24 34335 1 . GLU 25 25 34335 1 . ILE 26 26 34335 1 . ASP 27 27 34335 1 . CYS 28 28 34335 1 . ASP 29 29 34335 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 34335 _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 . 319920 . . 'Conus victoriae' 'Queen Victoria cone' . . Eukaryota Metazoa Conus victoriae . . . . . . . . . . . . . 34335 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 34335 _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 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34335 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34335 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM H-Vc7.2, 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 H-Vc7.2 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34335 1 2 Na-phosphate 'natural abundance' . . . . . . 25 . . mM . . . . 34335 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34335 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] H-Vc7.2, 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 H-Vc7.2 '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 34335 2 2 Na-phosphate 'natural abundance' . . . . . . 25 . . mM . . . . 34335 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 34335 _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' 25 . mM 34335 1 pH 6.1 . pH 34335 1 pressure 1 . atm 34335 1 temperature 298 . K 34335 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34335 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34335 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34335 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34335 _Software.ID 2 _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' . . 34335 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34335 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34335 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34335 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34335 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 34335 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34335 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 34335 _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 AvanceIII . 600 . . . 34335 1 2 NMR_spectrometer_2 Bruker AvanceIII . 750 . . . 34335 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 34335 _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-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34335 1 2 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34335 1 3 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34335 1 4 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34335 1 5 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34335 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34335 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34335 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34335 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 34335 _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 . . . . . 34335 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34335 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34335 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 34335 _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-15N HSQC' . . . 34335 1 2 '3D HNCA' . . . 34335 1 3 '3D HN(CO)CA' . . . 34335 1 4 '3D HNCO' . . . 34335 1 5 '3D HN(CA)CO' . . . 34335 1 6 '3D CBCA(CO)NH' . . . 34335 1 7 '2D 1H-1H TOCSY' . . . 34335 1 8 '2D 1H-1H NOESY' . . . 34335 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 GLY CA C 13 43.388 0.073 . 1 . . . . A 1 GLY CA . 34335 1 2 . 1 1 2 2 ALA H H 1 8.566 0.011 . 1 . . . . A 2 ALA H . 34335 1 3 . 1 1 2 2 ALA HA H 1 4.309 0.001 . 1 . . . . A 2 ALA HA . 34335 1 4 . 1 1 2 2 ALA HB1 H 1 1.331 0.000 . 1 . . . . A 2 ALA HB1 . 34335 1 5 . 1 1 2 2 ALA HB2 H 1 1.331 0.000 . 1 . . . . A 2 ALA HB2 . 34335 1 6 . 1 1 2 2 ALA HB3 H 1 1.331 0.000 . 1 . . . . A 2 ALA HB3 . 34335 1 7 . 1 1 2 2 ALA C C 13 177.760 0.014 . 1 . . . . A 2 ALA C . 34335 1 8 . 1 1 2 2 ALA CA C 13 52.572 0.093 . 1 . . . . A 2 ALA CA . 34335 1 9 . 1 1 2 2 ALA CB C 13 19.423 0.051 . 1 . . . . A 2 ALA CB . 34335 1 10 . 1 1 2 2 ALA N N 15 123.719 0.075 . 1 . . . . A 2 ALA N . 34335 1 11 . 1 1 3 3 MET H H 1 8.444 0.003 . 1 . . . . A 3 MET H . 34335 1 12 . 1 1 3 3 MET HA H 1 4.449 0.003 . 1 . . . . A 3 MET HA . 34335 1 13 . 1 1 3 3 MET HB2 H 1 1.911 0.001 . 2 . . . . A 3 MET HB2 . 34335 1 14 . 1 1 3 3 MET HB3 H 1 1.944 0.003 . 2 . . . . A 3 MET HB3 . 34335 1 15 . 1 1 3 3 MET HG2 H 1 2.442 0.003 . 2 . . . . A 3 MET HG2 . 34335 1 16 . 1 1 3 3 MET HE1 H 1 1.983 0.000 . 1 . . . . A 3 MET HE1 . 34335 1 17 . 1 1 3 3 MET HE2 H 1 1.983 0.000 . 1 . . . . A 3 MET HE2 . 34335 1 18 . 1 1 3 3 MET HE3 H 1 1.983 0.000 . 1 . . . . A 3 MET HE3 . 34335 1 19 . 1 1 3 3 MET C C 13 176.639 0.002 . 1 . . . . A 3 MET C . 34335 1 20 . 1 1 3 3 MET CA C 13 55.224 0.058 . 1 . . . . A 3 MET CA . 34335 1 21 . 1 1 3 3 MET CB C 13 32.949 0.000 . 1 . . . . A 3 MET CB . 34335 1 22 . 1 1 3 3 MET CE C 13 16.946 0.000 . 1 . . . . A 3 MET CE . 34335 1 23 . 1 1 3 3 MET N N 15 119.494 0.049 . 1 . . . . A 3 MET N . 34335 1 24 . 1 1 4 4 GLY H H 1 8.322 0.002 . 1 . . . . A 4 GLY H . 34335 1 25 . 1 1 4 4 GLY HA2 H 1 3.899 0.003 . 2 . . . . A 4 GLY HA2 . 34335 1 26 . 1 1 4 4 GLY HA3 H 1 3.982 0.006 . 2 . . . . A 4 GLY HA3 . 34335 1 27 . 1 1 4 4 GLY C C 13 173.279 0.003 . 1 . . . . A 4 GLY C . 34335 1 28 . 1 1 4 4 GLY CA C 13 45.242 0.088 . 1 . . . . A 4 GLY CA . 34335 1 29 . 1 1 4 4 GLY N N 15 109.739 0.043 . 1 . . . . A 4 GLY N . 34335 1 30 . 1 1 5 5 ASN H H 1 8.282 0.006 . 1 . . . . A 5 ASN H . 34335 1 31 . 1 1 5 5 ASN HA H 1 5.032 0.003 . 1 . . . . A 5 ASN HA . 34335 1 32 . 1 1 5 5 ASN HB2 H 1 2.624 0.029 . 2 . . . . A 5 ASN HB2 . 34335 1 33 . 1 1 5 5 ASN HB3 H 1 2.580 0.004 . 2 . . . . A 5 ASN HB3 . 34335 1 34 . 1 1 5 5 ASN HD21 H 1 6.811 0.003 . 2 . . . . A 5 ASN HD21 . 34335 1 35 . 1 1 5 5 ASN HD22 H 1 7.358 0.002 . 2 . . . . A 5 ASN HD22 . 34335 1 36 . 1 1 5 5 ASN C C 13 175.342 0.000 . 1 . . . . A 5 ASN C . 34335 1 37 . 1 1 5 5 ASN CA C 13 52.887 0.046 . 1 . . . . A 5 ASN CA . 34335 1 38 . 1 1 5 5 ASN N N 15 118.520 0.016 . 1 . . . . A 5 ASN N . 34335 1 39 . 1 1 5 5 ASN ND2 N 15 111.897 0.000 . 1 . . . . A 5 ASN ND2 . 34335 1 40 . 1 1 6 6 VAL HA H 1 4.446 0.005 . 1 . . . . A 6 VAL HA . 34335 1 41 . 1 1 6 6 VAL HB H 1 2.130 0.001 . 1 . . . . A 6 VAL HB . 34335 1 42 . 1 1 6 6 VAL HG11 H 1 0.970 0.004 . 2 . . . . A 6 VAL HG11 . 34335 1 43 . 1 1 6 6 VAL HG12 H 1 0.970 0.004 . 2 . . . . A 6 VAL HG12 . 34335 1 44 . 1 1 6 6 VAL HG13 H 1 0.970 0.004 . 2 . . . . A 6 VAL HG13 . 34335 1 45 . 1 1 6 6 VAL HG21 H 1 0.846 0.002 . 2 . . . . A 6 VAL HG21 . 34335 1 46 . 1 1 6 6 VAL HG22 H 1 0.846 0.002 . 2 . . . . A 6 VAL HG22 . 34335 1 47 . 1 1 6 6 VAL HG23 H 1 0.846 0.002 . 2 . . . . A 6 VAL HG23 . 34335 1 48 . 1 1 6 6 VAL CA C 13 60.066 0.000 . 1 . . . . A 6 VAL CA . 34335 1 49 . 1 1 6 6 VAL CG1 C 13 21.862 0.000 . 2 . . . . A 6 VAL CG1 . 34335 1 50 . 1 1 6 6 VAL CG2 C 13 19.512 0.000 . 2 . . . . A 6 VAL CG2 . 34335 1 51 . 1 1 7 7 ASN H H 1 8.529 0.002 . 1 . . . . A 7 ASN H . 34335 1 52 . 1 1 7 7 ASN HA H 1 4.478 0.003 . 1 . . . . A 7 ASN HA . 34335 1 53 . 1 1 7 7 ASN HB2 H 1 2.664 0.027 . 2 . . . . A 7 ASN HB2 . 34335 1 54 . 1 1 7 7 ASN HB3 H 1 2.614 0.003 . 2 . . . . A 7 ASN HB3 . 34335 1 55 . 1 1 7 7 ASN HD21 H 1 7.421 0.004 . 2 . . . . A 7 ASN HD21 . 34335 1 56 . 1 1 7 7 ASN HD22 H 1 6.778 0.003 . 2 . . . . A 7 ASN HD22 . 34335 1 57 . 1 1 7 7 ASN CA C 13 53.857 0.000 . 1 . . . . A 7 ASN CA . 34335 1 58 . 1 1 7 7 ASN ND2 N 15 111.203 0.209 . 1 . . . . A 7 ASN ND2 . 34335 1 59 . 1 1 8 8 CYS H H 1 9.008 0.005 . 1 . . . . A 8 CYS H . 34335 1 60 . 1 1 8 8 CYS HA H 1 4.869 0.009 . 1 . . . . A 8 CYS HA . 34335 1 61 . 1 1 8 8 CYS HB2 H 1 2.418 0.006 . 2 . . . . A 8 CYS HB2 . 34335 1 62 . 1 1 8 8 CYS HB3 H 1 3.173 0.004 . 2 . . . . A 8 CYS HB3 . 34335 1 63 . 1 1 8 8 CYS CA C 13 54.465 0.000 . 1 . . . . A 8 CYS CA . 34335 1 64 . 1 1 8 8 CYS N N 15 127.018 0.000 . 1 . . . . A 8 CYS N . 34335 1 65 . 1 1 9 9 GLY H H 1 9.160 0.044 . 1 . . . . A 9 GLY H . 34335 1 66 . 1 1 9 9 GLY HA2 H 1 3.930 0.001 . 2 . . . . A 9 GLY HA2 . 34335 1 67 . 1 1 9 9 GLY HA3 H 1 3.857 0.006 . 2 . . . . A 9 GLY HA3 . 34335 1 68 . 1 1 9 9 GLY C C 13 175.018 0.003 . 1 . . . . A 9 GLY C . 34335 1 69 . 1 1 9 9 GLY CA C 13 47.408 0.047 . 1 . . . . A 9 GLY CA . 34335 1 70 . 1 1 9 9 GLY N N 15 117.689 0.034 . 1 . . . . A 9 GLY N . 34335 1 71 . 1 1 10 10 GLY H H 1 7.829 0.003 . 1 . . . . A 10 GLY H . 34335 1 72 . 1 1 10 10 GLY HA2 H 1 4.330 0.005 . 2 . . . . A 10 GLY HA2 . 34335 1 73 . 1 1 10 10 GLY HA3 H 1 3.652 0.004 . 2 . . . . A 10 GLY HA3 . 34335 1 74 . 1 1 10 10 GLY C C 13 173.931 0.016 . 1 . . . . A 10 GLY C . 34335 1 75 . 1 1 10 10 GLY CA C 13 44.931 0.048 . 1 . . . . A 10 GLY CA . 34335 1 76 . 1 1 10 10 GLY N N 15 104.431 0.019 . 1 . . . . A 10 GLY N . 34335 1 77 . 1 1 11 11 VAL H H 1 7.222 0.012 . 1 . . . . A 11 VAL H . 34335 1 78 . 1 1 11 11 VAL HA H 1 4.736 0.008 . 1 . . . . A 11 VAL HA . 34335 1 79 . 1 1 11 11 VAL HB H 1 2.166 0.002 . 1 . . . . A 11 VAL HB . 34335 1 80 . 1 1 11 11 VAL HG11 H 1 0.889 0.001 . 2 . . . . A 11 VAL HG11 . 34335 1 81 . 1 1 11 11 VAL HG12 H 1 0.889 0.001 . 2 . . . . A 11 VAL HG12 . 34335 1 82 . 1 1 11 11 VAL HG13 H 1 0.889 0.001 . 2 . . . . A 11 VAL HG13 . 34335 1 83 . 1 1 11 11 VAL HG21 H 1 0.944 0.002 . 2 . . . . A 11 VAL HG21 . 34335 1 84 . 1 1 11 11 VAL HG22 H 1 0.944 0.002 . 2 . . . . A 11 VAL HG22 . 34335 1 85 . 1 1 11 11 VAL HG23 H 1 0.944 0.002 . 2 . . . . A 11 VAL HG23 . 34335 1 86 . 1 1 11 11 VAL C C 13 173.235 0.000 . 1 . . . . A 11 VAL C . 34335 1 87 . 1 1 11 11 VAL CA C 13 58.264 0.063 . 1 . . . . A 11 VAL CA . 34335 1 88 . 1 1 11 11 VAL CG1 C 13 19.618 0.000 . 2 . . . . A 11 VAL CG1 . 34335 1 89 . 1 1 11 11 VAL CG2 C 13 20.961 0.000 . 2 . . . . A 11 VAL CG2 . 34335 1 90 . 1 1 11 11 VAL N N 15 117.360 0.048 . 1 . . . . A 11 VAL N . 34335 1 91 . 1 1 12 12 PRO HA H 1 4.559 0.003 . 1 . . . . A 12 PRO HA . 34335 1 92 . 1 1 12 12 PRO HB2 H 1 2.153 0.006 . 2 . . . . A 12 PRO HB2 . 34335 1 93 . 1 1 12 12 PRO HB3 H 1 2.084 0.003 . 2 . . . . A 12 PRO HB3 . 34335 1 94 . 1 1 12 12 PRO HG2 H 1 1.911 0.002 . 2 . . . . A 12 PRO HG2 . 34335 1 95 . 1 1 12 12 PRO HG3 H 1 1.808 0.002 . 2 . . . . A 12 PRO HG3 . 34335 1 96 . 1 1 12 12 PRO HD2 H 1 3.791 0.005 . 2 . . . . A 12 PRO HD2 . 34335 1 97 . 1 1 12 12 PRO HD3 H 1 3.660 0.002 . 2 . . . . A 12 PRO HD3 . 34335 1 98 . 1 1 12 12 PRO C C 13 176.552 0.000 . 1 . . . . A 12 PRO C . 34335 1 99 . 1 1 12 12 PRO CA C 13 63.105 0.103 . 1 . . . . A 12 PRO CA . 34335 1 100 . 1 1 12 12 PRO CD C 13 50.907 0.009 . 1 . . . . A 12 PRO CD . 34335 1 101 . 1 1 13 13 CYS H H 1 8.761 0.003 . 1 . . . . A 13 CYS H . 34335 1 102 . 1 1 13 13 CYS HA H 1 4.804 0.000 . 1 . . . . A 13 CYS HA . 34335 1 103 . 1 1 13 13 CYS HB2 H 1 2.727 0.001 . 2 . . . . A 13 CYS HB2 . 34335 1 104 . 1 1 13 13 CYS C C 13 172.827 0.000 . 1 . . . . A 13 CYS C . 34335 1 105 . 1 1 13 13 CYS CA C 13 54.644 0.025 . 1 . . . . A 13 CYS CA . 34335 1 106 . 1 1 13 13 CYS N N 15 122.810 0.064 . 1 . . . . A 13 CYS N . 34335 1 107 . 1 1 14 14 LYS H H 1 8.507 0.001 . 1 . . . . A 14 LYS H . 34335 1 108 . 1 1 14 14 LYS HA H 1 4.253 0.009 . 1 . . . . A 14 LYS HA . 34335 1 109 . 1 1 14 14 LYS HB2 H 1 1.671 0.001 . 2 . . . . A 14 LYS HB2 . 34335 1 110 . 1 1 14 14 LYS HG2 H 1 1.539 0.003 . 2 . . . . A 14 LYS HG2 . 34335 1 111 . 1 1 14 14 LYS HD2 H 1 1.728 0.000 . 2 . . . . A 14 LYS HD2 . 34335 1 112 . 1 1 14 14 LYS HE2 H 1 3.040 0.000 . 2 . . . . A 14 LYS HE2 . 34335 1 113 . 1 1 14 14 LYS CA C 13 58.140 0.000 . 1 . . . . A 14 LYS CA . 34335 1 114 . 1 1 15 15 PHE HA H 1 4.017 0.006 . 1 . . . . A 15 PHE HA . 34335 1 115 . 1 1 15 15 PHE HB2 H 1 3.100 0.003 . 2 . . . . A 15 PHE HB2 . 34335 1 116 . 1 1 15 15 PHE HB3 H 1 2.951 0.003 . 2 . . . . A 15 PHE HB3 . 34335 1 117 . 1 1 15 15 PHE HD1 H 1 7.193 0.002 . 3 . . . . A 15 PHE HD1 . 34335 1 118 . 1 1 15 15 PHE HD2 H 1 7.193 0.002 . 3 . . . . A 15 PHE HD2 . 34335 1 119 . 1 1 15 15 PHE HE1 H 1 7.359 0.003 . 3 . . . . A 15 PHE HE1 . 34335 1 120 . 1 1 15 15 PHE HE2 H 1 7.359 0.003 . 3 . . . . A 15 PHE HE2 . 34335 1 121 . 1 1 15 15 PHE HZ H 1 7.327 0.002 . 1 . . . . A 15 PHE HZ . 34335 1 122 . 1 1 16 16 GLY HA2 H 1 4.137 0.007 . 2 . . . . A 16 GLY HA2 . 34335 1 123 . 1 1 16 16 GLY HA3 H 1 3.549 0.008 . 2 . . . . A 16 GLY HA3 . 34335 1 124 . 1 1 16 16 GLY CA C 13 45.234 0.003 . 1 . . . . A 16 GLY CA . 34335 1 125 . 1 1 18 18 CYS HA H 1 5.130 0.003 . 1 . . . . A 18 CYS HA . 34335 1 126 . 1 1 18 18 CYS HB2 H 1 3.089 0.002 . 2 . . . . A 18 CYS HB2 . 34335 1 127 . 1 1 18 18 CYS HB3 H 1 2.526 0.001 . 2 . . . . A 18 CYS HB3 . 34335 1 128 . 1 1 18 18 CYS CA C 13 55.084 0.000 . 1 . . . . A 18 CYS CA . 34335 1 129 . 1 1 19 19 ARG H H 1 8.805 0.006 . 1 . . . . A 19 ARG H . 34335 1 130 . 1 1 19 19 ARG HA H 1 4.627 0.003 . 1 . . . . A 19 ARG HA . 34335 1 131 . 1 1 19 19 ARG HB2 H 1 1.773 0.001 . 2 . . . . A 19 ARG HB2 . 34335 1 132 . 1 1 19 19 ARG HB3 H 1 1.716 0.001 . 2 . . . . A 19 ARG HB3 . 34335 1 133 . 1 1 19 19 ARG HG2 H 1 1.594 0.001 . 2 . . . . A 19 ARG HG2 . 34335 1 134 . 1 1 19 19 ARG HG3 H 1 1.485 0.005 . 2 . . . . A 19 ARG HG3 . 34335 1 135 . 1 1 19 19 ARG HD2 H 1 3.203 0.001 . 2 . . . . A 19 ARG HD2 . 34335 1 136 . 1 1 19 19 ARG HD3 H 1 3.150 0.001 . 2 . . . . A 19 ARG HD3 . 34335 1 137 . 1 1 19 19 ARG HE H 1 7.212 0.001 . 1 . . . . A 19 ARG HE . 34335 1 138 . 1 1 19 19 ARG C C 13 175.550 0.003 . 1 . . . . A 19 ARG C . 34335 1 139 . 1 1 19 19 ARG CA C 13 55.122 0.039 . 1 . . . . A 19 ARG CA . 34335 1 140 . 1 1 19 19 ARG N N 15 130.535 0.027 . 1 . . . . A 19 ARG N . 34335 1 141 . 1 1 20 20 GLU H H 1 9.392 0.003 . 1 . . . . A 20 GLU H . 34335 1 142 . 1 1 20 20 GLU HA H 1 3.787 0.007 . 1 . . . . A 20 GLU HA . 34335 1 143 . 1 1 20 20 GLU HB2 H 1 2.138 0.000 . 2 . . . . A 20 GLU HB2 . 34335 1 144 . 1 1 20 20 GLU HB3 H 1 2.030 0.003 . 2 . . . . A 20 GLU HB3 . 34335 1 145 . 1 1 20 20 GLU HG2 H 1 2.262 0.000 . 2 . . . . A 20 GLU HG2 . 34335 1 146 . 1 1 20 20 GLU HG3 H 1 2.211 0.002 . 2 . . . . A 20 GLU HG3 . 34335 1 147 . 1 1 20 20 GLU C C 13 175.007 0.017 . 1 . . . . A 20 GLU C . 34335 1 148 . 1 1 20 20 GLU CA C 13 57.682 0.114 . 1 . . . . A 20 GLU CA . 34335 1 149 . 1 1 20 20 GLU CB C 13 27.186 0.000 . 1 . . . . A 20 GLU CB . 34335 1 150 . 1 1 20 20 GLU N N 15 125.976 0.065 . 1 . . . . A 20 GLU N . 34335 1 151 . 1 1 21 21 ASP H H 1 8.421 0.027 . 1 . . . . A 21 ASP H . 34335 1 152 . 1 1 21 21 ASP HA H 1 3.968 0.004 . 1 . . . . A 21 ASP HA . 34335 1 153 . 1 1 21 21 ASP HB2 H 1 2.933 0.003 . 2 . . . . A 21 ASP HB2 . 34335 1 154 . 1 1 21 21 ASP HB3 H 1 2.767 0.001 . 2 . . . . A 21 ASP HB3 . 34335 1 155 . 1 1 21 21 ASP C C 13 174.049 0.010 . 1 . . . . A 21 ASP C . 34335 1 156 . 1 1 21 21 ASP CA C 13 56.235 0.064 . 1 . . . . A 21 ASP CA . 34335 1 157 . 1 1 21 21 ASP CB C 13 39.762 0.000 . 1 . . . . A 21 ASP CB . 34335 1 158 . 1 1 21 21 ASP N N 15 110.903 0.053 . 1 . . . . A 21 ASP N . 34335 1 159 . 1 1 22 22 ARG H H 1 7.586 0.007 . 1 . . . . A 22 ARG H . 34335 1 160 . 1 1 22 22 ARG HA H 1 4.533 0.007 . 1 . . . . A 22 ARG HA . 34335 1 161 . 1 1 22 22 ARG HB2 H 1 1.723 0.003 . 2 . . . . A 22 ARG HB2 . 34335 1 162 . 1 1 22 22 ARG HG2 H 1 1.555 0.001 . 2 . . . . A 22 ARG HG2 . 34335 1 163 . 1 1 22 22 ARG HG3 H 1 1.643 0.002 . 2 . . . . A 22 ARG HG3 . 34335 1 164 . 1 1 22 22 ARG C C 13 174.963 0.028 . 1 . . . . A 22 ARG C . 34335 1 165 . 1 1 22 22 ARG CA C 13 54.639 0.083 . 1 . . . . A 22 ARG CA . 34335 1 166 . 1 1 22 22 ARG CB C 13 32.712 0.000 . 1 . . . . A 22 ARG CB . 34335 1 167 . 1 1 22 22 ARG N N 15 117.335 0.048 . 1 . . . . A 22 ARG N . 34335 1 168 . 1 1 23 23 CYS H H 1 9.110 0.007 . 1 . . . . A 23 CYS H . 34335 1 169 . 1 1 23 23 CYS HA H 1 4.896 0.006 . 1 . . . . A 23 CYS HA . 34335 1 170 . 1 1 23 23 CYS HB2 H 1 3.029 0.002 . 2 . . . . A 23 CYS HB2 . 34335 1 171 . 1 1 23 23 CYS HB3 H 1 2.554 0.005 . 2 . . . . A 23 CYS HB3 . 34335 1 172 . 1 1 23 23 CYS CA C 13 55.526 0.041 . 1 . . . . A 23 CYS CA . 34335 1 173 . 1 1 23 23 CYS CB C 13 39.081 0.024 . 1 . . . . A 23 CYS CB . 34335 1 174 . 1 1 23 23 CYS N N 15 124.792 0.073 . 1 . . . . A 23 CYS N . 34335 1 175 . 1 1 24 24 ARG H H 1 8.871 0.010 . 1 . . . . A 24 ARG H . 34335 1 176 . 1 1 24 24 ARG HA H 1 4.547 0.002 . 1 . . . . A 24 ARG HA . 34335 1 177 . 1 1 24 24 ARG HB2 H 1 1.973 0.003 . 2 . . . . A 24 ARG HB2 . 34335 1 178 . 1 1 24 24 ARG HB3 H 1 1.910 0.003 . 2 . . . . A 24 ARG HB3 . 34335 1 179 . 1 1 24 24 ARG HG2 H 1 1.718 0.003 . 2 . . . . A 24 ARG HG2 . 34335 1 180 . 1 1 24 24 ARG HD2 H 1 3.144 0.001 . 2 . . . . A 24 ARG HD2 . 34335 1 181 . 1 1 24 24 ARG HD3 H 1 3.174 0.001 . 2 . . . . A 24 ARG HD3 . 34335 1 182 . 1 1 24 24 ARG HE H 1 7.151 0.001 . 1 . . . . A 24 ARG HE . 34335 1 183 . 1 1 24 24 ARG CA C 13 55.119 0.033 . 1 . . . . A 24 ARG CA . 34335 1 184 . 1 1 24 24 ARG N N 15 131.277 0.040 . 1 . . . . A 24 ARG N . 34335 1 185 . 1 1 25 25 GLU H H 1 8.500 0.006 . 1 . . . . A 25 GLU H . 34335 1 186 . 1 1 25 25 GLU HA H 1 4.371 0.013 . 1 . . . . A 25 GLU HA . 34335 1 187 . 1 1 25 25 GLU HB2 H 1 1.945 0.033 . 2 . . . . A 25 GLU HB2 . 34335 1 188 . 1 1 25 25 GLU HB3 H 1 2.148 0.011 . 2 . . . . A 25 GLU HB3 . 34335 1 189 . 1 1 25 25 GLU HG2 H 1 2.293 0.002 . 2 . . . . A 25 GLU HG2 . 34335 1 190 . 1 1 25 25 GLU HG3 H 1 2.396 0.003 . 2 . . . . A 25 GLU HG3 . 34335 1 191 . 1 1 25 25 GLU C C 13 176.726 0.006 . 1 . . . . A 25 GLU C . 34335 1 192 . 1 1 25 25 GLU CA C 13 57.456 0.129 . 1 . . . . A 25 GLU CA . 34335 1 193 . 1 1 25 25 GLU CB C 13 30.559 0.060 . 1 . . . . A 25 GLU CB . 34335 1 194 . 1 1 25 25 GLU N N 15 121.149 0.043 . 1 . . . . A 25 GLU N . 34335 1 195 . 1 1 26 26 ILE H H 1 7.656 0.004 . 1 . . . . A 26 ILE H . 34335 1 196 . 1 1 26 26 ILE HA H 1 4.252 0.003 . 1 . . . . A 26 ILE HA . 34335 1 197 . 1 1 26 26 ILE HB H 1 1.819 0.004 . 1 . . . . A 26 ILE HB . 34335 1 198 . 1 1 26 26 ILE HG12 H 1 1.139 0.003 . 2 . . . . A 26 ILE HG12 . 34335 1 199 . 1 1 26 26 ILE HG13 H 1 1.396 0.002 . 2 . . . . A 26 ILE HG13 . 34335 1 200 . 1 1 26 26 ILE HG21 H 1 0.866 0.003 . 1 . . . . A 26 ILE HG21 . 34335 1 201 . 1 1 26 26 ILE HG22 H 1 0.866 0.003 . 1 . . . . A 26 ILE HG22 . 34335 1 202 . 1 1 26 26 ILE HG23 H 1 0.866 0.003 . 1 . . . . A 26 ILE HG23 . 34335 1 203 . 1 1 26 26 ILE HD11 H 1 0.854 0.000 . 1 . . . . A 26 ILE HD11 . 34335 1 204 . 1 1 26 26 ILE HD12 H 1 0.854 0.000 . 1 . . . . A 26 ILE HD12 . 34335 1 205 . 1 1 26 26 ILE HD13 H 1 0.854 0.000 . 1 . . . . A 26 ILE HD13 . 34335 1 206 . 1 1 26 26 ILE C C 13 174.928 0.031 . 1 . . . . A 26 ILE C . 34335 1 207 . 1 1 26 26 ILE CA C 13 60.806 0.125 . 1 . . . . A 26 ILE CA . 34335 1 208 . 1 1 26 26 ILE CB C 13 39.838 0.027 . 1 . . . . A 26 ILE CB . 34335 1 209 . 1 1 26 26 ILE CG1 C 13 27.348 0.032 . 1 . . . . A 26 ILE CG1 . 34335 1 210 . 1 1 26 26 ILE CG2 C 13 17.590 0.000 . 1 . . . . A 26 ILE CG2 . 34335 1 211 . 1 1 26 26 ILE CD1 C 13 13.266 0.000 . 1 . . . . A 26 ILE CD1 . 34335 1 212 . 1 1 26 26 ILE N N 15 117.120 0.014 . 1 . . . . A 26 ILE N . 34335 1 213 . 1 1 27 27 ASP H H 1 8.489 0.040 . 1 . . . . A 27 ASP H . 34335 1 214 . 1 1 27 27 ASP HA H 1 4.458 0.006 . 1 . . . . A 27 ASP HA . 34335 1 215 . 1 1 27 27 ASP HB2 H 1 2.728 0.003 . 2 . . . . A 27 ASP HB2 . 34335 1 216 . 1 1 27 27 ASP HB3 H 1 2.823 0.003 . 2 . . . . A 27 ASP HB3 . 34335 1 217 . 1 1 27 27 ASP C C 13 175.200 0.005 . 1 . . . . A 27 ASP C . 34335 1 218 . 1 1 27 27 ASP CA C 13 54.400 0.088 . 1 . . . . A 27 ASP CA . 34335 1 219 . 1 1 27 27 ASP CB C 13 39.362 0.000 . 1 . . . . A 27 ASP CB . 34335 1 220 . 1 1 27 27 ASP N N 15 120.930 0.016 . 1 . . . . A 27 ASP N . 34335 1 221 . 1 1 28 28 CYS H H 1 7.983 0.004 . 1 . . . . A 28 CYS H . 34335 1 222 . 1 1 28 28 CYS HA H 1 4.523 0.004 . 1 . . . . A 28 CYS HA . 34335 1 223 . 1 1 28 28 CYS HB2 H 1 3.042 0.002 . 2 . . . . A 28 CYS HB2 . 34335 1 224 . 1 1 28 28 CYS HB3 H 1 3.126 0.003 . 2 . . . . A 28 CYS HB3 . 34335 1 225 . 1 1 28 28 CYS C C 13 173.045 0.030 . 1 . . . . A 28 CYS C . 34335 1 226 . 1 1 28 28 CYS CA C 13 56.245 0.040 . 1 . . . . A 28 CYS CA . 34335 1 227 . 1 1 28 28 CYS N N 15 118.108 0.042 . 1 . . . . A 28 CYS N . 34335 1 228 . 1 1 29 29 ASP H H 1 8.084 0.033 . 1 . . . . A 29 ASP H . 34335 1 229 . 1 1 29 29 ASP HA H 1 4.415 0.020 . 1 . . . . A 29 ASP HA . 34335 1 230 . 1 1 29 29 ASP HB2 H 1 2.671 0.004 . 2 . . . . A 29 ASP HB2 . 34335 1 231 . 1 1 29 29 ASP HB3 H 1 2.771 0.003 . 2 . . . . A 29 ASP HB3 . 34335 1 232 . 1 1 29 29 ASP C C 13 180.447 0.000 . 1 . . . . A 29 ASP C . 34335 1 233 . 1 1 29 29 ASP CA C 13 56.174 0.053 . 1 . . . . A 29 ASP CA . 34335 1 234 . 1 1 29 29 ASP N N 15 128.029 0.046 . 1 . . . . A 29 ASP N . 34335 1 stop_ save_