data_25667 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25667 _Entry.Title ; Solution Structure of the G335D Mutant of TDP-43 Amyloidogenic Core Region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-17 _Entry.Accession_date 2015-06-17 _Entry.Last_release_date 2016-04-18 _Entry.Original_release_date 2016-04-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Lei-Lei Jiang . . . . 25667 2 Jian Zhao . . . . 25667 3 Hong-Yu Hu . . . . 25667 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25667 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Amyloidogenic Core Region' . 25667 G335D . 25667 TDP-43 . 25667 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25667 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 118 25667 '15N chemical shifts' 46 25667 '1H chemical shifts' 163 25667 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 . . 2016-04-18 . original BMRB . 25667 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25668 'Q343R Mutant of TDP-43 Amyloidogenic Core Region' 25667 PDB 2N4G 'BMRB Entry Tracking System' 25667 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25667 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27030292 _Citation.Full_citation . _Citation.Title ; Two mutations G335D and Q343R within the amyloidogenic core region of TDP-43 influence its aggregation and inclusion formation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 23928 _Citation.Page_last 23928 _Citation.Year 2016 _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 Lei-Lei Jiang . . . . 25667 1 2 Jian Zhao . . . . 25667 1 3 Xiao-Fang Yin . . . . 25667 1 4 Wen-Tian He . . . . 25667 1 5 Hui Yang . . . . 25667 1 6 Mei-Xia Che . . . . 25667 1 7 Hong-Yu Hu . . . . 25667 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25667 _Assembly.ID 1 _Assembly.Name 'G335D Mutant of TDP-43 Amyloidogenic Core Region' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25667 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25667 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; MNFGAFSINPAMMAAAQAAL QSSWDMMGMLASQQNQSGPS GNNQNQGNMQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5265.847 _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 1 311 MET . 25667 1 2 312 ASN . 25667 1 3 313 PHE . 25667 1 4 314 GLY . 25667 1 5 315 ALA . 25667 1 6 316 PHE . 25667 1 7 317 SER . 25667 1 8 318 ILE . 25667 1 9 319 ASN . 25667 1 10 320 PRO . 25667 1 11 321 ALA . 25667 1 12 322 MET . 25667 1 13 323 MET . 25667 1 14 324 ALA . 25667 1 15 325 ALA . 25667 1 16 326 ALA . 25667 1 17 327 GLN . 25667 1 18 328 ALA . 25667 1 19 329 ALA . 25667 1 20 330 LEU . 25667 1 21 331 GLN . 25667 1 22 332 SER . 25667 1 23 333 SER . 25667 1 24 334 TRP . 25667 1 25 335 ASP . 25667 1 26 336 MET . 25667 1 27 337 MET . 25667 1 28 338 GLY . 25667 1 29 339 MET . 25667 1 30 340 LEU . 25667 1 31 341 ALA . 25667 1 32 342 SER . 25667 1 33 343 GLN . 25667 1 34 344 GLN . 25667 1 35 345 ASN . 25667 1 36 346 GLN . 25667 1 37 347 SER . 25667 1 38 348 GLY . 25667 1 39 349 PRO . 25667 1 40 350 SER . 25667 1 41 351 GLY . 25667 1 42 352 ASN . 25667 1 43 353 ASN . 25667 1 44 354 GLN . 25667 1 45 355 ASN . 25667 1 46 356 GLN . 25667 1 47 357 GLY . 25667 1 48 358 ASN . 25667 1 49 359 MET . 25667 1 50 360 GLN . 25667 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 . MET 1 1 25667 1 . ASN 2 2 25667 1 . PHE 3 3 25667 1 . GLY 4 4 25667 1 . ALA 5 5 25667 1 . PHE 6 6 25667 1 . SER 7 7 25667 1 . ILE 8 8 25667 1 . ASN 9 9 25667 1 . PRO 10 10 25667 1 . ALA 11 11 25667 1 . MET 12 12 25667 1 . MET 13 13 25667 1 . ALA 14 14 25667 1 . ALA 15 15 25667 1 . ALA 16 16 25667 1 . GLN 17 17 25667 1 . ALA 18 18 25667 1 . ALA 19 19 25667 1 . LEU 20 20 25667 1 . GLN 21 21 25667 1 . SER 22 22 25667 1 . SER 23 23 25667 1 . TRP 24 24 25667 1 . ASP 25 25 25667 1 . MET 26 26 25667 1 . MET 27 27 25667 1 . GLY 28 28 25667 1 . MET 29 29 25667 1 . LEU 30 30 25667 1 . ALA 31 31 25667 1 . SER 32 32 25667 1 . GLN 33 33 25667 1 . GLN 34 34 25667 1 . ASN 35 35 25667 1 . GLN 36 36 25667 1 . SER 37 37 25667 1 . GLY 38 38 25667 1 . PRO 39 39 25667 1 . SER 40 40 25667 1 . GLY 41 41 25667 1 . ASN 42 42 25667 1 . ASN 43 43 25667 1 . GLN 44 44 25667 1 . ASN 45 45 25667 1 . GLN 46 46 25667 1 . GLY 47 47 25667 1 . ASN 48 48 25667 1 . MET 49 49 25667 1 . GLN 50 50 25667 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 25667 _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 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25667 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 25667 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pHGB . . . 25667 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25667 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% 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 GB1-TDP(311-360)-G335D '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 600 . . uM . . . . 25667 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25667 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25667 1 4 D2O '[U-99% 2H]' . . . . . . 8 . . % . . . . 25667 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 25667 1 6 H2O 'natural abundance' . . . . . . 92 . . % . . . . 25667 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 25667 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 80 . mM 25667 1 pH 6.5 . pH 25667 1 pressure 1 . atm 25667 1 temperature 273 . K 25667 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25667 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25667 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25667 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25667 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25667 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25667 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25667 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25667 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25667 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25667 _Software.ID 4 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 25667 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25667 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25667 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25667 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25667 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25667 _NMR_spectrometer.ID 1 _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 25667 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25667 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 25667 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25667 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25667 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25667 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25667 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25667 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25667 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25667 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25667 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25667 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25667 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 na indirect 0.251449530 . . . . . 25667 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 25667 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 25667 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25667 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25667 1 2 '3D CBCA(CO)NH' . . . 25667 1 3 '3D HNCACB' . . . 25667 1 4 '3D HNHA' . . . 25667 1 5 '3D C(CO)NH' . . . 25667 1 8 '3D HNCO' . . . 25667 1 9 '3D HCCH-TOCSY' . . . 25667 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.385 0.008 . 1 . . . A 311 MET H1 . 25667 1 2 . 1 1 1 1 MET N N 15 121.529 0.000 . 1 . . . A 311 MET N . 25667 1 3 . 1 1 3 3 PHE C C 13 175.149 0.000 . 1 . . . A 313 PHE C . 25667 1 4 . 1 1 4 4 GLY H H 1 8.338 0.011 . 1 . . . A 314 GLY H . 25667 1 5 . 1 1 4 4 GLY HA2 H 1 3.878 0.002 . 2 . . . A 314 GLY HA2 . 25667 1 6 . 1 1 4 4 GLY C C 13 173.918 0.000 . 1 . . . A 314 GLY C . 25667 1 7 . 1 1 4 4 GLY CA C 13 45.059 0.000 . 1 . . . A 314 GLY CA . 25667 1 8 . 1 1 4 4 GLY N N 15 110.148 0.034 . 1 . . . A 314 GLY N . 25667 1 9 . 1 1 5 5 ALA H H 1 8.032 0.003 . 1 . . . A 315 ALA H . 25667 1 10 . 1 1 5 5 ALA HA H 1 4.251 0.000 . 1 . . . A 315 ALA HA . 25667 1 11 . 1 1 5 5 ALA N N 15 123.626 0.037 . 1 . . . A 315 ALA N . 25667 1 12 . 1 1 6 6 PHE H H 1 8.286 0.014 . 1 . . . A 316 PHE H . 25667 1 13 . 1 1 6 6 PHE HA H 1 4.463 0.000 . 1 . . . A 316 PHE HA . 25667 1 14 . 1 1 6 6 PHE C C 13 175.568 0.000 . 1 . . . A 316 PHE C . 25667 1 15 . 1 1 6 6 PHE N N 15 117.829 0.014 . 1 . . . A 316 PHE N . 25667 1 16 . 1 1 7 7 SER H H 1 8.056 0.011 . 1 . . . A 317 SER H . 25667 1 17 . 1 1 7 7 SER HA H 1 4.441 0.000 . 1 . . . A 317 SER HA . 25667 1 18 . 1 1 7 7 SER C C 13 174.661 0.000 . 1 . . . A 317 SER C . 25667 1 19 . 1 1 7 7 SER CB C 13 63.893 0.000 . 1 . . . A 317 SER CB . 25667 1 20 . 1 1 7 7 SER N N 15 116.896 0.097 . 1 . . . A 317 SER N . 25667 1 21 . 1 1 8 8 ILE H H 1 8.047 0.016 . 1 . . . A 318 ILE H . 25667 1 22 . 1 1 8 8 ILE HA H 1 4.262 0.005 . 1 . . . A 318 ILE HA . 25667 1 23 . 1 1 8 8 ILE HB H 1 1.915 0.001 . 1 . . . A 318 ILE HB . 25667 1 24 . 1 1 8 8 ILE HG12 H 1 1.509 0.005 . 2 . . . A 318 ILE HG12 . 25667 1 25 . 1 1 8 8 ILE HG13 H 1 1.234 0.006 . 2 . . . A 318 ILE HG13 . 25667 1 26 . 1 1 8 8 ILE HD11 H 1 0.939 0.009 . 1 . . . A 318 ILE HD11 . 25667 1 27 . 1 1 8 8 ILE HD12 H 1 0.939 0.009 . 1 . . . A 318 ILE HD12 . 25667 1 28 . 1 1 8 8 ILE HD13 H 1 0.939 0.009 . 1 . . . A 318 ILE HD13 . 25667 1 29 . 1 1 8 8 ILE C C 13 175.540 0.000 . 1 . . . A 318 ILE C . 25667 1 30 . 1 1 8 8 ILE CA C 13 61.601 0.002 . 1 . . . A 318 ILE CA . 25667 1 31 . 1 1 8 8 ILE CB C 13 39.035 0.099 . 1 . . . A 318 ILE CB . 25667 1 32 . 1 1 8 8 ILE CG1 C 13 27.393 0.108 . 1 . . . A 318 ILE CG1 . 25667 1 33 . 1 1 8 8 ILE CG2 C 13 19.883 0.000 . 1 . . . A 318 ILE CG2 . 25667 1 34 . 1 1 8 8 ILE CD1 C 13 17.520 0.000 . 1 . . . A 318 ILE CD1 . 25667 1 35 . 1 1 8 8 ILE N N 15 121.668 0.018 . 1 . . . A 318 ILE N . 25667 1 36 . 1 1 9 9 ASN H H 1 8.419 0.011 . 1 . . . A 319 ASN H . 25667 1 37 . 1 1 9 9 ASN HA H 1 4.741 0.000 . 1 . . . A 319 ASN HA . 25667 1 38 . 1 1 9 9 ASN N N 15 123.549 0.057 . 1 . . . A 319 ASN N . 25667 1 39 . 1 1 10 10 PRO C C 13 174.975 0.000 . 1 . . . A 320 PRO C . 25667 1 40 . 1 1 11 11 ALA H H 1 8.170 0.013 . 1 . . . A 321 ALA H . 25667 1 41 . 1 1 11 11 ALA HA H 1 4.182 0.000 . 1 . . . A 321 ALA HA . 25667 1 42 . 1 1 11 11 ALA HB1 H 1 1.431 0.010 . 1 . . . A 321 ALA HB1 . 25667 1 43 . 1 1 11 11 ALA HB2 H 1 1.431 0.010 . 1 . . . A 321 ALA HB2 . 25667 1 44 . 1 1 11 11 ALA HB3 H 1 1.431 0.010 . 1 . . . A 321 ALA HB3 . 25667 1 45 . 1 1 11 11 ALA CA C 13 53.258 0.000 . 1 . . . A 321 ALA CA . 25667 1 46 . 1 1 11 11 ALA CB C 13 18.398 0.000 . 1 . . . A 321 ALA CB . 25667 1 47 . 1 1 11 11 ALA N N 15 121.415 0.066 . 1 . . . A 321 ALA N . 25667 1 48 . 1 1 12 12 MET H H 1 8.001 0.007 . 1 . . . A 322 MET H . 25667 1 49 . 1 1 12 12 MET HA H 1 4.414 0.000 . 1 . . . A 322 MET HA . 25667 1 50 . 1 1 12 12 MET HB2 H 1 2.105 0.009 . 2 . . . A 322 MET HB2 . 25667 1 51 . 1 1 12 12 MET HG2 H 1 2.546 0.006 . 2 . . . A 322 MET HG2 . 25667 1 52 . 1 1 12 12 MET C C 13 176.718 0.000 . 1 . . . A 322 MET C . 25667 1 53 . 1 1 12 12 MET CA C 13 56.000 0.000 . 1 . . . A 322 MET CA . 25667 1 54 . 1 1 12 12 MET CB C 13 32.106 0.000 . 1 . . . A 322 MET CB . 25667 1 55 . 1 1 12 12 MET N N 15 118.223 0.084 . 1 . . . A 322 MET N . 25667 1 56 . 1 1 13 13 MET H H 1 8.011 0.012 . 1 . . . A 323 MET H . 25667 1 57 . 1 1 13 13 MET HA H 1 4.339 0.009 . 1 . . . A 323 MET HA . 25667 1 58 . 1 1 13 13 MET HB2 H 1 2.082 0.011 . 2 . . . A 323 MET HB2 . 25667 1 59 . 1 1 13 13 MET HE1 H 1 1.524 0.011 . 0 . . . A 323 MET HE1 . 25667 1 60 . 1 1 13 13 MET HE2 H 1 1.524 0.011 . 0 . . . A 323 MET HE2 . 25667 1 61 . 1 1 13 13 MET HE3 H 1 1.524 0.011 . 0 . . . A 323 MET HE3 . 25667 1 62 . 1 1 13 13 MET C C 13 177.799 0.000 . 1 . . . A 323 MET C . 25667 1 63 . 1 1 13 13 MET CA C 13 56.191 0.002 . 1 . . . A 323 MET CA . 25667 1 64 . 1 1 13 13 MET CB C 13 31.874 0.000 . 1 . . . A 323 MET CB . 25667 1 65 . 1 1 13 13 MET N N 15 120.466 0.068 . 1 . . . A 323 MET N . 25667 1 66 . 1 1 14 14 ALA H H 1 8.183 0.007 . 1 . . . A 324 ALA H . 25667 1 67 . 1 1 14 14 ALA HA H 1 4.257 0.009 . 1 . . . A 324 ALA HA . 25667 1 68 . 1 1 14 14 ALA HB1 H 1 1.284 0.000 . 1 . . . A 324 ALA HB1 . 25667 1 69 . 1 1 14 14 ALA HB2 H 1 1.284 0.000 . 1 . . . A 324 ALA HB2 . 25667 1 70 . 1 1 14 14 ALA HB3 H 1 1.284 0.000 . 1 . . . A 324 ALA HB3 . 25667 1 71 . 1 1 14 14 ALA N N 15 123.816 0.077 . 1 . . . A 324 ALA N . 25667 1 72 . 1 1 15 15 ALA C C 13 174.696 0.000 . 1 . . . A 325 ALA C . 25667 1 73 . 1 1 15 15 ALA CA C 13 53.257 0.000 . 1 . . . A 325 ALA CA . 25667 1 74 . 1 1 15 15 ALA CB C 13 18.466 0.000 . 1 . . . A 325 ALA CB . 25667 1 75 . 1 1 16 16 ALA H H 1 8.078 0.007 . 1 . . . A 326 ALA H . 25667 1 76 . 1 1 16 16 ALA HA H 1 4.331 0.011 . 1 . . . A 326 ALA HA . 25667 1 77 . 1 1 16 16 ALA HB1 H 1 1.336 0.003 . 1 . . . A 326 ALA HB1 . 25667 1 78 . 1 1 16 16 ALA HB2 H 1 1.336 0.003 . 1 . . . A 326 ALA HB2 . 25667 1 79 . 1 1 16 16 ALA HB3 H 1 1.336 0.003 . 1 . . . A 326 ALA HB3 . 25667 1 80 . 1 1 16 16 ALA C C 13 177.381 0.000 . 1 . . . A 326 ALA C . 25667 1 81 . 1 1 16 16 ALA CA C 13 52.677 0.012 . 1 . . . A 326 ALA CA . 25667 1 82 . 1 1 16 16 ALA CB C 13 18.722 0.000 . 1 . . . A 326 ALA CB . 25667 1 83 . 1 1 16 16 ALA N N 15 122.221 0.043 . 1 . . . A 326 ALA N . 25667 1 84 . 1 1 17 17 GLN H H 1 8.099 0.005 . 1 . . . A 327 GLN H . 25667 1 85 . 1 1 17 17 GLN HA H 1 4.183 0.012 . 1 . . . A 327 GLN HA . 25667 1 86 . 1 1 17 17 GLN HB2 H 1 2.087 0.011 . 2 . . . A 327 GLN HB2 . 25667 1 87 . 1 1 17 17 GLN HG2 H 1 2.356 0.000 . 2 . . . A 327 GLN HG2 . 25667 1 88 . 1 1 17 17 GLN HE21 H 1 7.609 0.009 . 2 . . . A 327 GLN HE21 . 25667 1 89 . 1 1 17 17 GLN HE22 H 1 6.964 0.000 . 2 . . . A 327 GLN HE22 . 25667 1 90 . 1 1 17 17 GLN C C 13 172.918 0.000 . 1 . . . A 327 GLN C . 25667 1 91 . 1 1 17 17 GLN CA C 13 56.701 0.001 . 1 . . . A 327 GLN CA . 25667 1 92 . 1 1 17 17 GLN CB C 13 28.906 0.000 . 1 . . . A 327 GLN CB . 25667 1 93 . 1 1 17 17 GLN CG C 13 33.661 0.000 . 1 . . . A 327 GLN CG . 25667 1 94 . 1 1 17 17 GLN N N 15 118.366 0.057 . 1 . . . A 327 GLN N . 25667 1 95 . 1 1 17 17 GLN NE2 N 15 112.318 0.024 . 1 . . . A 327 GLN NE2 . 25667 1 96 . 1 1 18 18 ALA H H 1 8.107 0.018 . 1 . . . A 328 ALA H . 25667 1 97 . 1 1 18 18 ALA HA H 1 4.338 0.004 . 1 . . . A 328 ALA HA . 25667 1 98 . 1 1 18 18 ALA HB1 H 1 1.493 0.010 . 1 . . . A 328 ALA HB1 . 25667 1 99 . 1 1 18 18 ALA HB2 H 1 1.493 0.010 . 1 . . . A 328 ALA HB2 . 25667 1 100 . 1 1 18 18 ALA HB3 H 1 1.493 0.010 . 1 . . . A 328 ALA HB3 . 25667 1 101 . 1 1 18 18 ALA C C 13 176.126 0.000 . 1 . . . A 328 ALA C . 25667 1 102 . 1 1 18 18 ALA CA C 13 53.212 0.043 . 1 . . . A 328 ALA CA . 25667 1 103 . 1 1 18 18 ALA CB C 13 18.520 0.000 . 1 . . . A 328 ALA CB . 25667 1 104 . 1 1 18 18 ALA N N 15 123.574 0.068 . 1 . . . A 328 ALA N . 25667 1 105 . 1 1 19 19 ALA H H 1 7.985 0.021 . 1 . . . A 329 ALA H . 25667 1 106 . 1 1 19 19 ALA HA H 1 4.199 0.010 . 1 . . . A 329 ALA HA . 25667 1 107 . 1 1 19 19 ALA HB1 H 1 1.436 0.012 . 1 . . . A 329 ALA HB1 . 25667 1 108 . 1 1 19 19 ALA HB2 H 1 1.436 0.012 . 1 . . . A 329 ALA HB2 . 25667 1 109 . 1 1 19 19 ALA HB3 H 1 1.436 0.012 . 1 . . . A 329 ALA HB3 . 25667 1 110 . 1 1 19 19 ALA CA C 13 52.809 0.000 . 1 . . . A 329 ALA CA . 25667 1 111 . 1 1 19 19 ALA CB C 13 18.545 0.000 . 1 . . . A 329 ALA CB . 25667 1 112 . 1 1 19 19 ALA N N 15 121.502 0.028 . 1 . . . A 329 ALA N . 25667 1 113 . 1 1 20 20 LEU H H 1 7.900 0.009 . 1 . . . A 330 LEU H . 25667 1 114 . 1 1 20 20 LEU HA H 1 4.258 0.000 . 1 . . . A 330 LEU HA . 25667 1 115 . 1 1 20 20 LEU HB2 H 1 1.607 0.000 . 2 . . . A 330 LEU HB2 . 25667 1 116 . 1 1 20 20 LEU HD11 H 1 0.888 0.000 . 2 . . . A 330 LEU HD11 . 25667 1 117 . 1 1 20 20 LEU HD12 H 1 0.888 0.000 . 2 . . . A 330 LEU HD12 . 25667 1 118 . 1 1 20 20 LEU HD13 H 1 0.888 0.000 . 2 . . . A 330 LEU HD13 . 25667 1 119 . 1 1 20 20 LEU HD21 H 1 0.837 0.000 . 2 . . . A 330 LEU HD21 . 25667 1 120 . 1 1 20 20 LEU HD22 H 1 0.837 0.000 . 2 . . . A 330 LEU HD22 . 25667 1 121 . 1 1 20 20 LEU HD23 H 1 0.837 0.000 . 2 . . . A 330 LEU HD23 . 25667 1 122 . 1 1 20 20 LEU C C 13 178.078 0.000 . 1 . . . A 330 LEU C . 25667 1 123 . 1 1 20 20 LEU CA C 13 56.445 0.000 . 1 . . . A 330 LEU CA . 25667 1 124 . 1 1 20 20 LEU CB C 13 41.810 0.000 . 1 . . . A 330 LEU CB . 25667 1 125 . 1 1 20 20 LEU N N 15 120.175 0.061 . 1 . . . A 330 LEU N . 25667 1 126 . 1 1 21 21 GLN H H 1 8.310 0.006 . 1 . . . A 331 GLN H . 25667 1 127 . 1 1 21 21 GLN HA H 1 4.071 0.022 . 1 . . . A 331 GLN HA . 25667 1 128 . 1 1 21 21 GLN HG2 H 1 2.535 0.002 . 2 . . . A 331 GLN HG2 . 25667 1 129 . 1 1 21 21 GLN CA C 13 56.131 0.002 . 1 . . . A 331 GLN CA . 25667 1 130 . 1 1 21 21 GLN CB C 13 29.094 0.000 . 1 . . . A 331 GLN CB . 25667 1 131 . 1 1 21 21 GLN CG C 13 33.604 0.000 . 1 . . . A 331 GLN CG . 25667 1 132 . 1 1 21 21 GLN N N 15 120.194 0.053 . 1 . . . A 331 GLN N . 25667 1 133 . 1 1 22 22 SER H H 1 8.245 0.007 . 1 . . . A 332 SER H . 25667 1 134 . 1 1 22 22 SER HA H 1 4.421 0.000 . 1 . . . A 332 SER HA . 25667 1 135 . 1 1 22 22 SER N N 15 115.944 0.029 . 1 . . . A 332 SER N . 25667 1 136 . 1 1 23 23 SER H H 1 8.143 0.000 . 1 . . . A 333 SER H . 25667 1 137 . 1 1 23 23 SER C C 13 174.661 0.000 . 1 . . . A 333 SER C . 25667 1 138 . 1 1 23 23 SER N N 15 117.327 0.000 . 1 . . . A 333 SER N . 25667 1 139 . 1 1 24 24 TRP H H 1 8.092 0.005 . 1 . . . A 334 TRP H . 25667 1 140 . 1 1 24 24 TRP HA H 1 4.646 0.000 . 1 . . . A 334 TRP HA . 25667 1 141 . 1 1 24 24 TRP HB2 H 1 3.265 0.024 . 2 . . . A 334 TRP HB2 . 25667 1 142 . 1 1 24 24 TRP HB3 H 1 1.962 0.000 . 2 . . . A 334 TRP HB3 . 25667 1 143 . 1 1 24 24 TRP HE1 H 1 10.522 0.003 . 1 . . . A 334 TRP HE1 . 25667 1 144 . 1 1 24 24 TRP C C 13 176.928 0.000 . 1 . . . A 334 TRP C . 25667 1 145 . 1 1 24 24 TRP CA C 13 56.099 0.000 . 1 . . . A 334 TRP CA . 25667 1 146 . 1 1 24 24 TRP CB C 13 31.916 0.000 . 1 . . . A 334 TRP CB . 25667 1 147 . 1 1 24 24 TRP N N 15 123.002 0.060 . 1 . . . A 334 TRP N . 25667 1 148 . 1 1 24 24 TRP NE1 N 15 130.858 0.020 . 1 . . . A 334 TRP NE1 . 25667 1 149 . 1 1 25 25 ASP H H 1 8.205 0.014 . 1 . . . A 335 ASP H . 25667 1 150 . 1 1 25 25 ASP HA H 1 4.416 0.016 . 1 . . . A 335 ASP HA . 25667 1 151 . 1 1 25 25 ASP HB2 H 1 2.581 0.003 . 2 . . . A 335 ASP HB2 . 25667 1 152 . 1 1 25 25 ASP HB3 H 1 2.082 0.000 . 2 . . . A 335 ASP HB3 . 25667 1 153 . 1 1 25 25 ASP C C 13 176.300 0.000 . 1 . . . A 335 ASP C . 25667 1 154 . 1 1 25 25 ASP CA C 13 54.354 0.045 . 1 . . . A 335 ASP CA . 25667 1 155 . 1 1 25 25 ASP CB C 13 40.572 0.000 . 1 . . . A 335 ASP CB . 25667 1 156 . 1 1 25 25 ASP N N 15 119.016 0.059 . 1 . . . A 335 ASP N . 25667 1 157 . 1 1 26 26 MET H H 1 8.063 0.012 . 1 . . . A 336 MET H . 25667 1 158 . 1 1 26 26 MET HA H 1 3.988 0.008 . 1 . . . A 336 MET HA . 25667 1 159 . 1 1 26 26 MET HB2 H 1 2.051 0.008 . 2 . . . A 336 MET HB2 . 25667 1 160 . 1 1 26 26 MET HG2 H 1 2.546 0.000 . 2 . . . A 336 MET HG2 . 25667 1 161 . 1 1 26 26 MET HG3 H 1 2.488 0.000 . 2 . . . A 336 MET HG3 . 25667 1 162 . 1 1 26 26 MET C C 13 175.707 0.000 . 1 . . . A 336 MET C . 25667 1 163 . 1 1 26 26 MET CA C 13 55.159 0.036 . 1 . . . A 336 MET CA . 25667 1 164 . 1 1 26 26 MET CB C 13 31.874 0.000 . 1 . . . A 336 MET CB . 25667 1 165 . 1 1 26 26 MET N N 15 120.419 0.092 . 1 . . . A 336 MET N . 25667 1 166 . 1 1 27 27 MET H H 1 8.346 0.004 . 1 . . . A 337 MET H . 25667 1 167 . 1 1 27 27 MET HA H 1 4.678 0.000 . 1 . . . A 337 MET HA . 25667 1 168 . 1 1 27 27 MET HB2 H 1 2.058 0.007 . 2 . . . A 337 MET HB2 . 25667 1 169 . 1 1 27 27 MET C C 13 177.451 0.000 . 1 . . . A 337 MET C . 25667 1 170 . 1 1 27 27 MET CA C 13 56.106 0.000 . 1 . . . A 337 MET CA . 25667 1 171 . 1 1 27 27 MET CB C 13 32.013 0.000 . 1 . . . A 337 MET CB . 25667 1 172 . 1 1 27 27 MET CE C 13 18.951 0.000 . 1 . . . A 337 MET CE . 25667 1 173 . 1 1 27 27 MET N N 15 119.862 0.084 . 1 . . . A 337 MET N . 25667 1 174 . 1 1 28 28 GLY H H 1 8.254 0.013 . 1 . . . A 338 GLY H . 25667 1 175 . 1 1 28 28 GLY HA2 H 1 4.251 0.000 . 2 . . . A 338 GLY HA2 . 25667 1 176 . 1 1 28 28 GLY HA3 H 1 3.920 0.025 . 2 . . . A 338 GLY HA3 . 25667 1 177 . 1 1 28 28 GLY C C 13 174.731 0.000 . 1 . . . A 338 GLY C . 25667 1 178 . 1 1 28 28 GLY CA C 13 45.575 0.094 . 1 . . . A 338 GLY CA . 25667 1 179 . 1 1 28 28 GLY N N 15 109.026 0.039 . 1 . . . A 338 GLY N . 25667 1 180 . 1 1 29 29 MET H H 1 8.068 0.013 . 1 . . . A 339 MET H . 25667 1 181 . 1 1 29 29 MET HA H 1 4.410 0.012 . 1 . . . A 339 MET HA . 25667 1 182 . 1 1 29 29 MET HB2 H 1 2.172 0.016 . 2 . . . A 339 MET HB2 . 25667 1 183 . 1 1 29 29 MET HB3 H 1 2.106 0.031 . 2 . . . A 339 MET HB3 . 25667 1 184 . 1 1 29 29 MET HG2 H 1 2.462 0.019 . 2 . . . A 339 MET HG2 . 25667 1 185 . 1 1 29 29 MET C C 13 176.753 0.000 . 1 . . . A 339 MET C . 25667 1 186 . 1 1 29 29 MET CA C 13 56.247 0.172 . 1 . . . A 339 MET CA . 25667 1 187 . 1 1 29 29 MET CB C 13 31.844 0.000 . 1 . . . A 339 MET CB . 25667 1 188 . 1 1 29 29 MET N N 15 120.118 0.047 . 1 . . . A 339 MET N . 25667 1 189 . 1 1 30 30 LEU H H 1 8.177 0.005 . 1 . . . A 340 LEU H . 25667 1 190 . 1 1 30 30 LEU HA H 1 4.323 0.031 . 1 . . . A 340 LEU HA . 25667 1 191 . 1 1 30 30 LEU HB2 H 1 1.686 0.027 . 2 . . . A 340 LEU HB2 . 25667 1 192 . 1 1 30 30 LEU HD11 H 1 0.883 0.039 . 2 . . . A 340 LEU HD11 . 25667 1 193 . 1 1 30 30 LEU HD12 H 1 0.883 0.039 . 2 . . . A 340 LEU HD12 . 25667 1 194 . 1 1 30 30 LEU HD13 H 1 0.883 0.039 . 2 . . . A 340 LEU HD13 . 25667 1 195 . 1 1 30 30 LEU HD21 H 1 0.363 0.000 . 2 . . . A 340 LEU HD21 . 25667 1 196 . 1 1 30 30 LEU HD22 H 1 0.363 0.000 . 2 . . . A 340 LEU HD22 . 25667 1 197 . 1 1 30 30 LEU HD23 H 1 0.363 0.000 . 2 . . . A 340 LEU HD23 . 25667 1 198 . 1 1 30 30 LEU CA C 13 55.336 0.046 . 1 . . . A 340 LEU CA . 25667 1 199 . 1 1 30 30 LEU CB C 13 41.950 0.000 . 1 . . . A 340 LEU CB . 25667 1 200 . 1 1 30 30 LEU CG C 13 26.824 0.000 . 1 . . . A 340 LEU CG . 25667 1 201 . 1 1 30 30 LEU CD1 C 13 24.633 0.000 . 2 . . . A 340 LEU CD1 . 25667 1 202 . 1 1 30 30 LEU N N 15 122.097 0.055 . 1 . . . A 340 LEU N . 25667 1 203 . 1 1 31 31 ALA H H 1 8.180 0.015 . 1 . . . A 341 ALA H . 25667 1 204 . 1 1 31 31 ALA HA H 1 4.334 0.007 . 1 . . . A 341 ALA HA . 25667 1 205 . 1 1 31 31 ALA HB1 H 1 1.467 0.028 . 1 . . . A 341 ALA HB1 . 25667 1 206 . 1 1 31 31 ALA HB2 H 1 1.467 0.028 . 1 . . . A 341 ALA HB2 . 25667 1 207 . 1 1 31 31 ALA HB3 H 1 1.467 0.028 . 1 . . . A 341 ALA HB3 . 25667 1 208 . 1 1 31 31 ALA C C 13 178.324 0.000 . 1 . . . A 341 ALA C . 25667 1 209 . 1 1 31 31 ALA CA C 13 53.129 0.041 . 1 . . . A 341 ALA CA . 25667 1 210 . 1 1 31 31 ALA CB C 13 18.659 0.000 . 1 . . . A 341 ALA CB . 25667 1 211 . 1 1 31 31 ALA N N 15 123.844 0.048 . 1 . . . A 341 ALA N . 25667 1 212 . 1 1 32 32 SER H H 1 8.096 0.017 . 1 . . . A 342 SER H . 25667 1 213 . 1 1 32 32 SER HA H 1 4.395 0.000 . 1 . . . A 342 SER HA . 25667 1 214 . 1 1 32 32 SER HB2 H 1 3.758 0.013 . 2 . . . A 342 SER HB2 . 25667 1 215 . 1 1 32 32 SER C C 13 174.975 0.000 . 1 . . . A 342 SER C . 25667 1 216 . 1 1 32 32 SER CA C 13 58.511 0.000 . 1 . . . A 342 SER CA . 25667 1 217 . 1 1 32 32 SER CB C 13 63.372 0.000 . 1 . . . A 342 SER CB . 25667 1 218 . 1 1 32 32 SER N N 15 113.799 0.021 . 1 . . . A 342 SER N . 25667 1 219 . 1 1 33 33 GLN H H 1 8.219 0.018 . 1 . . . A 343 GLN H . 25667 1 220 . 1 1 33 33 GLN HA H 1 4.515 0.009 . 1 . . . A 343 GLN HA . 25667 1 221 . 1 1 33 33 GLN HB2 H 1 2.241 0.010 . 2 . . . A 343 GLN HB2 . 25667 1 222 . 1 1 33 33 GLN HB3 H 1 2.075 0.000 . 2 . . . A 343 GLN HB3 . 25667 1 223 . 1 1 33 33 GLN HG2 H 1 2.601 0.000 . 2 . . . A 343 GLN HG2 . 25667 1 224 . 1 1 33 33 GLN HG3 H 1 2.526 0.003 . 2 . . . A 343 GLN HG3 . 25667 1 225 . 1 1 33 33 GLN HE21 H 1 7.469 0.010 . 2 . . . A 343 GLN HE21 . 25667 1 226 . 1 1 33 33 GLN C C 13 176.230 0.000 . 1 . . . A 343 GLN C . 25667 1 227 . 1 1 33 33 GLN CA C 13 55.882 0.018 . 1 . . . A 343 GLN CA . 25667 1 228 . 1 1 33 33 GLN CB C 13 29.175 0.000 . 1 . . . A 343 GLN CB . 25667 1 229 . 1 1 33 33 GLN CG C 13 33.599 0.000 . 1 . . . A 343 GLN CG . 25667 1 230 . 1 1 33 33 GLN N N 15 121.045 0.052 . 1 . . . A 343 GLN N . 25667 1 231 . 1 1 33 33 GLN NE2 N 15 111.934 0.043 . 1 . . . A 343 GLN NE2 . 25667 1 232 . 1 1 34 34 GLN H H 1 8.238 0.010 . 1 . . . A 344 GLN H . 25667 1 233 . 1 1 34 34 GLN HA H 1 4.398 0.014 . 1 . . . A 344 GLN HA . 25667 1 234 . 1 1 34 34 GLN HB2 H 1 2.180 0.006 . 2 . . . A 344 GLN HB2 . 25667 1 235 . 1 1 34 34 GLN HB3 H 1 2.064 0.002 . 2 . . . A 344 GLN HB3 . 25667 1 236 . 1 1 34 34 GLN HG2 H 1 2.436 0.000 . 2 . . . A 344 GLN HG2 . 25667 1 237 . 1 1 34 34 GLN CA C 13 55.771 0.076 . 1 . . . A 344 GLN CA . 25667 1 238 . 1 1 34 34 GLN CB C 13 29.284 0.000 . 1 . . . A 344 GLN CB . 25667 1 239 . 1 1 34 34 GLN CG C 13 33.549 0.000 . 1 . . . A 344 GLN CG . 25667 1 240 . 1 1 34 34 GLN N N 15 120.302 0.097 . 1 . . . A 344 GLN N . 25667 1 241 . 1 1 35 35 ASN H H 1 8.408 0.008 . 1 . . . A 345 ASN H . 25667 1 242 . 1 1 35 35 ASN HA H 1 4.694 0.000 . 1 . . . A 345 ASN HA . 25667 1 243 . 1 1 35 35 ASN HB2 H 1 2.930 0.000 . 2 . . . A 345 ASN HB2 . 25667 1 244 . 1 1 35 35 ASN C C 13 175.289 0.000 . 1 . . . A 345 ASN C . 25667 1 245 . 1 1 35 35 ASN CA C 13 53.413 0.000 . 1 . . . A 345 ASN CA . 25667 1 246 . 1 1 35 35 ASN CB C 13 38.461 0.000 . 1 . . . A 345 ASN CB . 25667 1 247 . 1 1 35 35 ASN N N 15 119.326 0.014 . 1 . . . A 345 ASN N . 25667 1 248 . 1 1 36 36 GLN H H 1 8.366 0.004 . 1 . . . A 346 GLN H . 25667 1 249 . 1 1 36 36 GLN HA H 1 4.057 0.011 . 1 . . . A 346 GLN HA . 25667 1 250 . 1 1 36 36 GLN HB2 H 1 2.197 0.000 . 2 . . . A 346 GLN HB2 . 25667 1 251 . 1 1 36 36 GLN HB3 H 1 2.050 0.000 . 2 . . . A 346 GLN HB3 . 25667 1 252 . 1 1 36 36 GLN C C 13 176.009 0.000 . 1 . . . A 346 GLN C . 25667 1 253 . 1 1 36 36 GLN CA C 13 55.671 0.002 . 1 . . . A 346 GLN CA . 25667 1 254 . 1 1 36 36 GLN CB C 13 29.049 0.000 . 1 . . . A 346 GLN CB . 25667 1 255 . 1 1 36 36 GLN CG C 13 33.512 0.000 . 1 . . . A 346 GLN CG . 25667 1 256 . 1 1 36 36 GLN N N 15 120.640 0.089 . 1 . . . A 346 GLN N . 25667 1 257 . 1 1 37 37 SER H H 1 8.364 0.003 . 1 . . . A 347 SER H . 25667 1 258 . 1 1 37 37 SER HA H 1 4.506 0.003 . 1 . . . A 347 SER HA . 25667 1 259 . 1 1 37 37 SER HB3 H 1 3.877 0.000 . 2 . . . A 347 SER HB3 . 25667 1 260 . 1 1 37 37 SER C C 13 174.595 0.000 . 1 . . . A 347 SER C . 25667 1 261 . 1 1 37 37 SER CA C 13 58.548 0.030 . 1 . . . A 347 SER CA . 25667 1 262 . 1 1 37 37 SER CB C 13 64.048 0.000 . 1 . . . A 347 SER CB . 25667 1 263 . 1 1 37 37 SER N N 15 116.808 0.031 . 1 . . . A 347 SER N . 25667 1 264 . 1 1 38 38 GLY H H 1 8.221 0.005 . 1 . . . A 348 GLY H . 25667 1 265 . 1 1 38 38 GLY HA2 H 1 4.119 0.000 . 2 . . . A 348 GLY HA2 . 25667 1 266 . 1 1 38 38 GLY N N 15 110.627 0.024 . 1 . . . A 348 GLY N . 25667 1 267 . 1 1 39 39 PRO C C 13 177.497 0.000 . 1 . . . A 349 PRO C . 25667 1 268 . 1 1 39 39 PRO CA C 13 63.262 0.000 . 1 . . . A 349 PRO CA . 25667 1 269 . 1 1 39 39 PRO CB C 13 31.949 0.000 . 1 . . . A 349 PRO CB . 25667 1 270 . 1 1 39 39 PRO CG C 13 27.030 0.000 . 1 . . . A 349 PRO CG . 25667 1 271 . 1 1 39 39 PRO CD C 13 49.584 0.000 . 1 . . . A 349 PRO CD . 25667 1 272 . 1 1 40 40 SER H H 1 8.474 0.001 . 1 . . . A 350 SER H . 25667 1 273 . 1 1 40 40 SER C C 13 175.193 0.000 . 1 . . . A 350 SER C . 25667 1 274 . 1 1 40 40 SER CA C 13 58.568 0.000 . 1 . . . A 350 SER CA . 25667 1 275 . 1 1 40 40 SER CB C 13 63.900 0.000 . 1 . . . A 350 SER CB . 25667 1 276 . 1 1 40 40 SER N N 15 115.992 0.028 . 1 . . . A 350 SER N . 25667 1 277 . 1 1 41 41 GLY H H 1 8.352 0.007 . 1 . . . A 351 GLY H . 25667 1 278 . 1 1 41 41 GLY HA2 H 1 3.987 0.000 . 2 . . . A 351 GLY HA2 . 25667 1 279 . 1 1 41 41 GLY N N 15 110.440 0.018 . 1 . . . A 351 GLY N . 25667 1 280 . 1 1 43 43 ASN CA C 13 53.555 0.000 . 1 . . . A 353 ASN CA . 25667 1 281 . 1 1 43 43 ASN CB C 13 38.461 0.000 . 1 . . . A 353 ASN CB . 25667 1 282 . 1 1 44 44 GLN H H 1 8.388 0.003 . 1 . . . A 354 GLN H . 25667 1 283 . 1 1 44 44 GLN HA H 1 4.307 0.007 . 1 . . . A 354 GLN HA . 25667 1 284 . 1 1 44 44 GLN C C 13 175.916 0.000 . 1 . . . A 354 GLN C . 25667 1 285 . 1 1 44 44 GLN CA C 13 55.948 0.002 . 1 . . . A 354 GLN CA . 25667 1 286 . 1 1 44 44 GLN CB C 13 29.163 0.000 . 1 . . . A 354 GLN CB . 25667 1 287 . 1 1 44 44 GLN CG C 13 33.586 0.000 . 1 . . . A 354 GLN CG . 25667 1 288 . 1 1 44 44 GLN N N 15 120.218 0.019 . 1 . . . A 354 GLN N . 25667 1 289 . 1 1 45 45 ASN H H 1 8.457 0.005 . 1 . . . A 355 ASN H . 25667 1 290 . 1 1 45 45 ASN HA H 1 4.697 0.000 . 1 . . . A 355 ASN HA . 25667 1 291 . 1 1 45 45 ASN C C 13 175.114 0.000 . 1 . . . A 355 ASN C . 25667 1 292 . 1 1 45 45 ASN CA C 13 53.239 0.000 . 1 . . . A 355 ASN CA . 25667 1 293 . 1 1 45 45 ASN CB C 13 38.581 0.000 . 1 . . . A 355 ASN CB . 25667 1 294 . 1 1 45 45 ASN N N 15 119.285 0.058 . 1 . . . A 355 ASN N . 25667 1 295 . 1 1 46 46 GLN H H 1 8.469 0.006 . 1 . . . A 356 GLN H . 25667 1 296 . 1 1 46 46 GLN HA H 1 4.776 0.006 . 1 . . . A 356 GLN HA . 25667 1 297 . 1 1 46 46 GLN HB2 H 1 2.129 0.000 . 2 . . . A 356 GLN HB2 . 25667 1 298 . 1 1 46 46 GLN HB3 H 1 2.033 0.000 . 2 . . . A 356 GLN HB3 . 25667 1 299 . 1 1 46 46 GLN HG2 H 1 2.422 0.000 . 2 . . . A 356 GLN HG2 . 25667 1 300 . 1 1 46 46 GLN HG3 H 1 2.316 0.000 . 2 . . . A 356 GLN HG3 . 25667 1 301 . 1 1 46 46 GLN C C 13 176.405 0.000 . 1 . . . A 356 GLN C . 25667 1 302 . 1 1 46 46 GLN CA C 13 55.865 0.043 . 1 . . . A 356 GLN CA . 25667 1 303 . 1 1 46 46 GLN CB C 13 29.239 0.000 . 1 . . . A 356 GLN CB . 25667 1 304 . 1 1 46 46 GLN CG C 13 33.600 0.000 . 1 . . . A 356 GLN CG . 25667 1 305 . 1 1 46 46 GLN N N 15 119.185 0.043 . 1 . . . A 356 GLN N . 25667 1 306 . 1 1 47 47 GLY H H 1 8.424 0.007 . 1 . . . A 357 GLY H . 25667 1 307 . 1 1 47 47 GLY HA2 H 1 4.245 0.000 . 2 . . . A 357 GLY HA2 . 25667 1 308 . 1 1 47 47 GLY HA3 H 1 3.957 0.009 . 2 . . . A 357 GLY HA3 . 25667 1 309 . 1 1 47 47 GLY C C 13 173.923 0.000 . 1 . . . A 357 GLY C . 25667 1 310 . 1 1 47 47 GLY CA C 13 45.488 0.300 . 1 . . . A 357 GLY CA . 25667 1 311 . 1 1 47 47 GLY N N 15 109.452 0.053 . 1 . . . A 357 GLY N . 25667 1 312 . 1 1 48 48 ASN H H 1 8.295 0.009 . 1 . . . A 358 ASN H . 25667 1 313 . 1 1 48 48 ASN HA H 1 4.736 0.000 . 1 . . . A 358 ASN HA . 25667 1 314 . 1 1 48 48 ASN C C 13 175.184 0.000 . 1 . . . A 358 ASN C . 25667 1 315 . 1 1 48 48 ASN CA C 13 53.406 0.000 . 1 . . . A 358 ASN CA . 25667 1 316 . 1 1 48 48 ASN CB C 13 38.470 0.000 . 1 . . . A 358 ASN CB . 25667 1 317 . 1 1 48 48 ASN N N 15 118.477 0.032 . 1 . . . A 358 ASN N . 25667 1 318 . 1 1 49 49 MET H H 1 8.349 0.004 . 1 . . . A 359 MET H . 25667 1 319 . 1 1 49 49 MET HA H 1 4.482 0.022 . 1 . . . A 359 MET HA . 25667 1 320 . 1 1 49 49 MET C C 13 175.289 0.000 . 1 . . . A 359 MET C . 25667 1 321 . 1 1 49 49 MET CA C 13 55.358 0.002 . 1 . . . A 359 MET CA . 25667 1 322 . 1 1 49 49 MET CB C 13 33.212 0.000 . 1 . . . A 359 MET CB . 25667 1 323 . 1 1 49 49 MET CG C 13 31.809 0.000 . 1 . . . A 359 MET CG . 25667 1 324 . 1 1 49 49 MET N N 15 120.987 0.033 . 1 . . . A 359 MET N . 25667 1 325 . 1 1 50 50 GLN H H 1 7.959 0.003 . 1 . . . A 360 GLN H . 25667 1 326 . 1 1 50 50 GLN HA H 1 4.163 0.000 . 1 . . . A 360 GLN HA . 25667 1 327 . 1 1 50 50 GLN N N 15 126.261 0.040 . 1 . . . A 360 GLN N . 25667 1 stop_ save_