data_25668 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25668 _Entry.Title ; Solution Structure of the Q343R Mutant of TDP-43 Amyloidogenic Core Region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-18 _Entry.Accession_date 2015-06-18 _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 . . . . 25668 2 Jian Zhao . . . . 25668 3 Hong-Yu Hu . . . . 25668 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' . 25668 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Amyloidogenic Core Region' . 25668 Q343R . 25668 TDP-43 . 25668 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25668 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 106 25668 '15N chemical shifts' 42 25668 '1H chemical shifts' 128 25668 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 . 25668 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25667 'G335D Mutant of TDP-43 Amyloidogenic Core Region' 25668 PDB 2N4H 'BMRB Entry Tracking System' 25668 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25668 _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 . . . . 25668 1 2 Jian Zhao . . . . 25668 1 3 Xiao-Fang Yin . . . . 25668 1 4 Wen-Tian He . . . . 25668 1 5 Hui Yang . . . . 25668 1 6 Mei-Xia Che . . . . 25668 1 7 Hong-Yu Hu . . . . 25668 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25668 _Assembly.ID 1 _Assembly.Name 'Q343R 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 . . . 25668 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25668 _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 QSSWGMMGMLASRQNQSGPS 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 5236.875 _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 . 25668 1 2 312 ASN . 25668 1 3 313 PHE . 25668 1 4 314 GLY . 25668 1 5 315 ALA . 25668 1 6 316 PHE . 25668 1 7 317 SER . 25668 1 8 318 ILE . 25668 1 9 319 ASN . 25668 1 10 320 PRO . 25668 1 11 321 ALA . 25668 1 12 322 MET . 25668 1 13 323 MET . 25668 1 14 324 ALA . 25668 1 15 325 ALA . 25668 1 16 326 ALA . 25668 1 17 327 GLN . 25668 1 18 328 ALA . 25668 1 19 329 ALA . 25668 1 20 330 LEU . 25668 1 21 331 GLN . 25668 1 22 332 SER . 25668 1 23 333 SER . 25668 1 24 334 TRP . 25668 1 25 335 GLY . 25668 1 26 336 MET . 25668 1 27 337 MET . 25668 1 28 338 GLY . 25668 1 29 339 MET . 25668 1 30 340 LEU . 25668 1 31 341 ALA . 25668 1 32 342 SER . 25668 1 33 343 ARG . 25668 1 34 344 GLN . 25668 1 35 345 ASN . 25668 1 36 346 GLN . 25668 1 37 347 SER . 25668 1 38 348 GLY . 25668 1 39 349 PRO . 25668 1 40 350 SER . 25668 1 41 351 GLY . 25668 1 42 352 ASN . 25668 1 43 353 ASN . 25668 1 44 354 GLN . 25668 1 45 355 ASN . 25668 1 46 356 GLN . 25668 1 47 357 GLY . 25668 1 48 358 ASN . 25668 1 49 359 MET . 25668 1 50 360 GLN . 25668 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 25668 1 . ASN 2 2 25668 1 . PHE 3 3 25668 1 . GLY 4 4 25668 1 . ALA 5 5 25668 1 . PHE 6 6 25668 1 . SER 7 7 25668 1 . ILE 8 8 25668 1 . ASN 9 9 25668 1 . PRO 10 10 25668 1 . ALA 11 11 25668 1 . MET 12 12 25668 1 . MET 13 13 25668 1 . ALA 14 14 25668 1 . ALA 15 15 25668 1 . ALA 16 16 25668 1 . GLN 17 17 25668 1 . ALA 18 18 25668 1 . ALA 19 19 25668 1 . LEU 20 20 25668 1 . GLN 21 21 25668 1 . SER 22 22 25668 1 . SER 23 23 25668 1 . TRP 24 24 25668 1 . GLY 25 25 25668 1 . MET 26 26 25668 1 . MET 27 27 25668 1 . GLY 28 28 25668 1 . MET 29 29 25668 1 . LEU 30 30 25668 1 . ALA 31 31 25668 1 . SER 32 32 25668 1 . ARG 33 33 25668 1 . GLN 34 34 25668 1 . ASN 35 35 25668 1 . GLN 36 36 25668 1 . SER 37 37 25668 1 . GLY 38 38 25668 1 . PRO 39 39 25668 1 . SER 40 40 25668 1 . GLY 41 41 25668 1 . ASN 42 42 25668 1 . ASN 43 43 25668 1 . GLN 44 44 25668 1 . ASN 45 45 25668 1 . GLN 46 46 25668 1 . GLY 47 47 25668 1 . ASN 48 48 25668 1 . MET 49 49 25668 1 . GLN 50 50 25668 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 25668 _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 . . . . . . . . . . . . . 25668 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 25668 _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 . . . 25668 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25668 _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)-Q343R '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 600 . . uM . . . . 25668 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25668 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25668 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 25668 1 5 D2O '[U-99% 2H]' . . . . . . 8 . . % . . . . 25668 1 6 H2O 'natural abundance' . . . . . . 92 . . % . . . . 25668 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 25668 _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 25668 1 pH 6.5 . pH 25668 1 pressure 1 . atm 25668 1 temperature 273 . K 25668 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25668 _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' . . 25668 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25668 1 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25668 _Software.ID 2 _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' . . 25668 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25668 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25668 _Software.ID 3 _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" . . 25668 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25668 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25668 _Software.ID 4 _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' . . 25668 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25668 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25668 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25668 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25668 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 25668 _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 25668 _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 . . . 25668 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 25668 _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 . . . . . . . . . . . . . . . . 25668 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25668 1 3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25668 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25668 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25668 1 6 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25668 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25668 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25668 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25668 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 25668 _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 . . . . . 25668 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 25668 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 25668 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 25668 _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' . . . 25668 1 2 '3D CBCA(CO)NH' . . . 25668 1 3 '3D C(CO)NH' . . . 25668 1 4 '3D HNCO' . . . 25668 1 5 '3D HNCACB' . . . 25668 1 6 '3D HNHA' . . . 25668 1 7 '3D HCCH-TOCSY' . . . 25668 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 8.331 0.002 . 1 . . . A 311 MET H1 . 25668 1 2 . 1 1 1 1 MET C C 13 177.322 0.000 . 1 . . . A 311 MET C . 25668 1 3 . 1 1 1 1 MET CA C 13 55.620 0.000 . 1 . . . A 311 MET CA . 25668 1 4 . 1 1 1 1 MET CB C 13 32.620 0.000 . 1 . . . A 311 MET CB . 25668 1 5 . 1 1 1 1 MET N N 15 121.564 0.015 . 1 . . . A 311 MET N . 25668 1 6 . 1 1 4 4 GLY H H 1 8.286 0.009 . 1 . . . A 314 GLY H . 25668 1 7 . 1 1 4 4 GLY HA2 H 1 3.807 0.050 . 2 . . . A 314 GLY HA2 . 25668 1 8 . 1 1 4 4 GLY HA3 H 1 3.001 0.000 . 2 . . . A 314 GLY HA3 . 25668 1 9 . 1 1 4 4 GLY C C 13 175.036 0.000 . 1 . . . A 314 GLY C . 25668 1 10 . 1 1 4 4 GLY CA C 13 45.237 0.000 . 1 . . . A 314 GLY CA . 25668 1 11 . 1 1 4 4 GLY N N 15 110.213 0.050 . 1 . . . A 314 GLY N . 25668 1 12 . 1 1 5 5 ALA H H 1 7.985 0.006 . 1 . . . A 315 ALA H . 25668 1 13 . 1 1 5 5 ALA HA H 1 4.365 0.000 . 1 . . . A 315 ALA HA . 25668 1 14 . 1 1 5 5 ALA HB1 H 1 1.155 0.000 . 1 . . . A 315 ALA HB1 . 25668 1 15 . 1 1 5 5 ALA HB2 H 1 1.155 0.000 . 1 . . . A 315 ALA HB2 . 25668 1 16 . 1 1 5 5 ALA HB3 H 1 1.155 0.000 . 1 . . . A 315 ALA HB3 . 25668 1 17 . 1 1 5 5 ALA C C 13 173.676 0.000 . 1 . . . A 315 ALA C . 25668 1 18 . 1 1 5 5 ALA CA C 13 58.331 0.000 . 1 . . . A 315 ALA CA . 25668 1 19 . 1 1 5 5 ALA CB C 13 19.049 0.000 . 1 . . . A 315 ALA CB . 25668 1 20 . 1 1 5 5 ALA N N 15 123.597 0.042 . 1 . . . A 315 ALA N . 25668 1 21 . 1 1 6 6 PHE H H 1 8.172 0.005 . 1 . . . A 316 PHE H . 25668 1 22 . 1 1 6 6 PHE HA H 1 4.327 0.008 . 1 . . . A 316 PHE HA . 25668 1 23 . 1 1 6 6 PHE HD1 H 1 7.287 0.000 . 3 . . . A 316 PHE HD1 . 25668 1 24 . 1 1 6 6 PHE HE2 H 1 7.573 0.000 . 3 . . . A 316 PHE HE2 . 25668 1 25 . 1 1 6 6 PHE HZ H 1 6.901 0.000 . 1 . . . A 316 PHE HZ . 25668 1 26 . 1 1 6 6 PHE CA C 13 57.704 0.000 . 1 . . . A 316 PHE CA . 25668 1 27 . 1 1 6 6 PHE CB C 13 39.489 0.000 . 1 . . . A 316 PHE CB . 25668 1 28 . 1 1 6 6 PHE N N 15 117.741 0.059 . 1 . . . A 316 PHE N . 25668 1 29 . 1 1 7 7 SER H H 1 7.978 0.004 . 1 . . . A 317 SER H . 25668 1 30 . 1 1 7 7 SER HA H 1 4.249 0.000 . 1 . . . A 317 SER HA . 25668 1 31 . 1 1 7 7 SER CB C 13 63.956 0.000 . 1 . . . A 317 SER CB . 25668 1 32 . 1 1 7 7 SER N N 15 116.831 0.056 . 1 . . . A 317 SER N . 25668 1 33 . 1 1 8 8 ILE H H 1 7.999 0.007 . 1 . . . A 318 ILE H . 25668 1 34 . 1 1 8 8 ILE HA H 1 4.121 0.000 . 1 . . . A 318 ILE HA . 25668 1 35 . 1 1 8 8 ILE HD11 H 1 0.753 0.000 . 1 . . . A 318 ILE HD11 . 25668 1 36 . 1 1 8 8 ILE HD12 H 1 0.753 0.000 . 1 . . . A 318 ILE HD12 . 25668 1 37 . 1 1 8 8 ILE HD13 H 1 0.753 0.000 . 1 . . . A 318 ILE HD13 . 25668 1 38 . 1 1 8 8 ILE CA C 13 61.023 0.000 . 1 . . . A 318 ILE CA . 25668 1 39 . 1 1 8 8 ILE N N 15 121.711 0.050 . 1 . . . A 318 ILE N . 25668 1 40 . 1 1 9 9 ASN H H 1 8.406 0.007 . 1 . . . A 319 ASN H . 25668 1 41 . 1 1 9 9 ASN HA H 1 4.011 0.023 . 1 . . . A 319 ASN HA . 25668 1 42 . 1 1 9 9 ASN C C 13 175.455 0.000 . 1 . . . A 319 ASN C . 25668 1 43 . 1 1 9 9 ASN CA C 13 52.318 0.001 . 1 . . . A 319 ASN CA . 25668 1 44 . 1 1 9 9 ASN CB C 13 38.717 0.000 . 1 . . . A 319 ASN CB . 25668 1 45 . 1 1 9 9 ASN N N 15 124.034 0.146 . 1 . . . A 319 ASN N . 25668 1 46 . 1 1 11 11 ALA H H 1 8.095 0.010 . 1 . . . A 321 ALA H . 25668 1 47 . 1 1 11 11 ALA HA H 1 4.129 0.011 . 1 . . . A 321 ALA HA . 25668 1 48 . 1 1 11 11 ALA HB1 H 1 1.286 0.006 . 1 . . . A 321 ALA HB1 . 25668 1 49 . 1 1 11 11 ALA HB2 H 1 1.286 0.006 . 1 . . . A 321 ALA HB2 . 25668 1 50 . 1 1 11 11 ALA HB3 H 1 1.286 0.006 . 1 . . . A 321 ALA HB3 . 25668 1 51 . 1 1 11 11 ALA C C 13 173.805 0.000 . 1 . . . A 321 ALA C . 25668 1 52 . 1 1 11 11 ALA CA C 13 53.286 0.016 . 1 . . . A 321 ALA CA . 25668 1 53 . 1 1 11 11 ALA CB C 13 18.592 0.000 . 1 . . . A 321 ALA CB . 25668 1 54 . 1 1 11 11 ALA N N 15 121.486 0.059 . 1 . . . A 321 ALA N . 25668 1 55 . 1 1 12 12 MET H H 1 7.956 0.015 . 1 . . . A 322 MET H . 25668 1 56 . 1 1 12 12 MET HA H 1 4.186 0.010 . 1 . . . A 322 MET HA . 25668 1 57 . 1 1 12 12 MET HB2 H 1 2.021 0.016 . 2 . . . A 322 MET HB2 . 25668 1 58 . 1 1 12 12 MET HB3 H 1 1.881 0.013 . 2 . . . A 322 MET HB3 . 25668 1 59 . 1 1 12 12 MET CA C 13 55.893 0.015 . 1 . . . A 322 MET CA . 25668 1 60 . 1 1 12 12 MET CB C 13 32.645 0.000 . 1 . . . A 322 MET CB . 25668 1 61 . 1 1 12 12 MET N N 15 118.406 0.071 . 1 . . . A 322 MET N . 25668 1 62 . 1 1 13 13 MET H H 1 7.925 0.004 . 1 . . . A 323 MET H . 25668 1 63 . 1 1 13 13 MET HA H 1 4.202 0.010 . 1 . . . A 323 MET HA . 25668 1 64 . 1 1 13 13 MET C C 13 176.740 0.000 . 1 . . . A 323 MET C . 25668 1 65 . 1 1 13 13 MET CA C 13 55.773 0.567 . 1 . . . A 323 MET CA . 25668 1 66 . 1 1 13 13 MET CB C 13 32.697 0.077 . 1 . . . A 323 MET CB . 25668 1 67 . 1 1 13 13 MET N N 15 119.678 0.026 . 1 . . . A 323 MET N . 25668 1 68 . 1 1 14 14 ALA H H 1 8.143 0.009 . 1 . . . A 324 ALA H . 25668 1 69 . 1 1 14 14 ALA HA H 1 4.126 0.022 . 1 . . . A 324 ALA HA . 25668 1 70 . 1 1 14 14 ALA HB1 H 1 1.305 0.002 . 1 . . . A 324 ALA HB1 . 25668 1 71 . 1 1 14 14 ALA HB2 H 1 1.305 0.002 . 1 . . . A 324 ALA HB2 . 25668 1 72 . 1 1 14 14 ALA HB3 H 1 1.305 0.002 . 1 . . . A 324 ALA HB3 . 25668 1 73 . 1 1 14 14 ALA C C 13 173.502 0.000 . 1 . . . A 324 ALA C . 25668 1 74 . 1 1 14 14 ALA CA C 13 53.799 0.123 . 1 . . . A 324 ALA CA . 25668 1 75 . 1 1 14 14 ALA CB C 13 19.075 0.039 . 1 . . . A 324 ALA CB . 25668 1 76 . 1 1 14 14 ALA N N 15 123.613 0.101 . 1 . . . A 324 ALA N . 25668 1 77 . 1 1 15 15 ALA CA C 13 53.459 0.000 . 1 . . . A 325 ALA CA . 25668 1 78 . 1 1 15 15 ALA CB C 13 18.727 0.000 . 1 . . . A 325 ALA CB . 25668 1 79 . 1 1 16 16 ALA H H 1 8.016 0.009 . 1 . . . A 326 ALA H . 25668 1 80 . 1 1 16 16 ALA HA H 1 4.173 0.009 . 1 . . . A 326 ALA HA . 25668 1 81 . 1 1 16 16 ALA HB1 H 1 1.276 0.006 . 1 . . . A 326 ALA HB1 . 25668 1 82 . 1 1 16 16 ALA HB2 H 1 1.276 0.006 . 1 . . . A 326 ALA HB2 . 25668 1 83 . 1 1 16 16 ALA HB3 H 1 1.276 0.006 . 1 . . . A 326 ALA HB3 . 25668 1 84 . 1 1 16 16 ALA C C 13 173.893 0.000 . 1 . . . A 326 ALA C . 25668 1 85 . 1 1 16 16 ALA CA C 13 53.150 0.000 . 1 . . . A 326 ALA CA . 25668 1 86 . 1 1 16 16 ALA CB C 13 18.727 0.000 . 1 . . . A 326 ALA CB . 25668 1 87 . 1 1 16 16 ALA N N 15 122.198 0.021 . 1 . . . A 326 ALA N . 25668 1 88 . 1 1 17 17 GLN H H 1 8.041 0.012 . 1 . . . A 327 GLN H . 25668 1 89 . 1 1 17 17 GLN HA H 1 4.112 0.000 . 1 . . . A 327 GLN HA . 25668 1 90 . 1 1 17 17 GLN C C 13 178.727 0.000 . 1 . . . A 327 GLN C . 25668 1 91 . 1 1 17 17 GLN CA C 13 56.894 0.347 . 1 . . . A 327 GLN CA . 25668 1 92 . 1 1 17 17 GLN CB C 13 28.992 0.000 . 1 . . . A 327 GLN CB . 25668 1 93 . 1 1 17 17 GLN N N 15 118.388 0.054 . 1 . . . A 327 GLN N . 25668 1 94 . 1 1 18 18 ALA H H 1 8.023 0.000 . 1 . . . A 328 ALA H . 25668 1 95 . 1 1 18 18 ALA N N 15 123.130 0.000 . 1 . . . A 328 ALA N . 25668 1 96 . 1 1 19 19 ALA H H 1 7.882 0.020 . 1 . . . A 329 ALA H . 25668 1 97 . 1 1 19 19 ALA HA H 1 4.117 0.011 . 1 . . . A 329 ALA HA . 25668 1 98 . 1 1 19 19 ALA CA C 13 52.988 0.016 . 1 . . . A 329 ALA CA . 25668 1 99 . 1 1 19 19 ALA CB C 13 18.688 0.039 . 1 . . . A 329 ALA CB . 25668 1 100 . 1 1 19 19 ALA N N 15 121.206 0.022 . 1 . . . A 329 ALA N . 25668 1 101 . 1 1 20 20 LEU H H 1 7.789 0.026 . 1 . . . A 330 LEU H . 25668 1 102 . 1 1 20 20 LEU HA H 1 3.966 0.005 . 1 . . . A 330 LEU HA . 25668 1 103 . 1 1 20 20 LEU HB2 H 1 2.686 0.008 . 2 . . . A 330 LEU HB2 . 25668 1 104 . 1 1 20 20 LEU HB3 H 1 2.414 0.009 . 2 . . . A 330 LEU HB3 . 25668 1 105 . 1 1 20 20 LEU HG H 1 1.362 0.005 . 1 . . . A 330 LEU HG . 25668 1 106 . 1 1 20 20 LEU CA C 13 55.822 0.122 . 1 . . . A 330 LEU CA . 25668 1 107 . 1 1 20 20 LEU CB C 13 42.024 0.136 . 1 . . . A 330 LEU CB . 25668 1 108 . 1 1 20 20 LEU N N 15 119.923 0.042 . 1 . . . A 330 LEU N . 25668 1 109 . 1 1 21 21 GLN H H 1 8.257 0.003 . 1 . . . A 331 GLN H . 25668 1 110 . 1 1 21 21 GLN C C 13 178.048 0.000 . 1 . . . A 331 GLN C . 25668 1 111 . 1 1 21 21 GLN N N 15 120.205 0.019 . 1 . . . A 331 GLN N . 25668 1 112 . 1 1 22 22 SER H H 1 8.087 0.021 . 1 . . . A 332 SER H . 25668 1 113 . 1 1 22 22 SER HA H 1 4.024 0.000 . 1 . . . A 332 SER HA . 25668 1 114 . 1 1 22 22 SER HB2 H 1 3.739 0.000 . 2 . . . A 332 SER HB2 . 25668 1 115 . 1 1 22 22 SER CA C 13 58.766 0.096 . 1 . . . A 332 SER CA . 25668 1 116 . 1 1 22 22 SER CB C 13 63.685 0.038 . 1 . . . A 332 SER CB . 25668 1 117 . 1 1 22 22 SER N N 15 115.598 0.046 . 1 . . . A 332 SER N . 25668 1 118 . 1 1 23 23 SER H H 1 8.096 0.011 . 1 . . . A 333 SER H . 25668 1 119 . 1 1 23 23 SER HA H 1 4.297 0.000 . 1 . . . A 333 SER HA . 25668 1 120 . 1 1 23 23 SER HB2 H 1 3.747 0.000 . 2 . . . A 333 SER HB2 . 25668 1 121 . 1 1 23 23 SER C C 13 174.391 0.000 . 1 . . . A 333 SER C . 25668 1 122 . 1 1 23 23 SER CA C 13 61.488 0.000 . 1 . . . A 333 SER CA . 25668 1 123 . 1 1 23 23 SER CB C 13 70.684 0.000 . 1 . . . A 333 SER CB . 25668 1 124 . 1 1 23 23 SER N N 15 117.414 0.050 . 1 . . . A 333 SER N . 25668 1 125 . 1 1 24 24 TRP H H 1 7.976 0.006 . 1 . . . A 334 TRP H . 25668 1 126 . 1 1 24 24 TRP HA H 1 4.373 0.008 . 1 . . . A 334 TRP HA . 25668 1 127 . 1 1 24 24 TRP C C 13 172.717 0.000 . 1 . . . A 334 TRP C . 25668 1 128 . 1 1 24 24 TRP CA C 13 58.332 0.012 . 1 . . . A 334 TRP CA . 25668 1 129 . 1 1 24 24 TRP CB C 13 32.364 0.000 . 1 . . . A 334 TRP CB . 25668 1 130 . 1 1 24 24 TRP N N 15 123.619 0.081 . 1 . . . A 334 TRP N . 25668 1 131 . 1 1 25 25 GLY H H 1 8.150 0.003 . 1 . . . A 335 GLY H . 25668 1 132 . 1 1 25 25 GLY HA2 H 1 3.749 0.024 . 2 . . . A 335 GLY HA2 . 25668 1 133 . 1 1 25 25 GLY HA3 H 1 3.187 0.000 . 2 . . . A 335 GLY HA3 . 25668 1 134 . 1 1 25 25 GLY CA C 13 45.371 0.097 . 1 . . . A 335 GLY CA . 25668 1 135 . 1 1 25 25 GLY N N 15 109.393 0.031 . 1 . . . A 335 GLY N . 25668 1 136 . 1 1 26 26 MET H H 1 7.965 0.013 . 1 . . . A 336 MET H . 25668 1 137 . 1 1 26 26 MET HA H 1 4.589 0.004 . 1 . . . A 336 MET HA . 25668 1 138 . 1 1 26 26 MET HB2 H 1 1.924 0.018 . 2 . . . A 336 MET HB2 . 25668 1 139 . 1 1 26 26 MET HB3 H 1 1.849 0.000 . 2 . . . A 336 MET HB3 . 25668 1 140 . 1 1 26 26 MET HG2 H 1 2.243 0.000 . 2 . . . A 336 MET HG2 . 25668 1 141 . 1 1 26 26 MET HG3 H 1 2.153 0.010 . 2 . . . A 336 MET HG3 . 25668 1 142 . 1 1 26 26 MET C C 13 171.689 0.000 . 1 . . . A 336 MET C . 25668 1 143 . 1 1 26 26 MET CA C 13 55.536 0.069 . 1 . . . A 336 MET CA . 25668 1 144 . 1 1 26 26 MET CB C 13 31.343 0.036 . 1 . . . A 336 MET CB . 25668 1 145 . 1 1 26 26 MET N N 15 120.610 0.085 . 1 . . . A 336 MET N . 25668 1 146 . 1 1 27 27 MET CA C 13 56.006 0.000 . 1 . . . A 337 MET CA . 25668 1 147 . 1 1 27 27 MET CB C 13 32.388 0.000 . 1 . . . A 337 MET CB . 25668 1 148 . 1 1 28 28 GLY H H 1 8.232 0.008 . 1 . . . A 338 GLY H . 25668 1 149 . 1 1 28 28 GLY HA2 H 1 3.789 0.015 . 2 . . . A 338 GLY HA2 . 25668 1 150 . 1 1 28 28 GLY CA C 13 45.381 0.036 . 1 . . . A 338 GLY CA . 25668 1 151 . 1 1 28 28 GLY N N 15 109.119 0.011 . 1 . . . A 338 GLY N . 25668 1 152 . 1 1 29 29 MET H H 1 8.019 0.009 . 1 . . . A 339 MET H . 25668 1 153 . 1 1 29 29 MET HA H 1 4.281 0.006 . 1 . . . A 339 MET HA . 25668 1 154 . 1 1 29 29 MET HB2 H 1 2.426 0.000 . 2 . . . A 339 MET HB2 . 25668 1 155 . 1 1 29 29 MET HB3 H 1 1.942 0.016 . 2 . . . A 339 MET HB3 . 25668 1 156 . 1 1 29 29 MET C C 13 179.046 0.000 . 1 . . . A 339 MET C . 25668 1 157 . 1 1 29 29 MET CA C 13 55.693 0.137 . 1 . . . A 339 MET CA . 25668 1 158 . 1 1 29 29 MET CB C 13 32.543 0.218 . 1 . . . A 339 MET CB . 25668 1 159 . 1 1 29 29 MET N N 15 119.625 0.242 . 1 . . . A 339 MET N . 25668 1 160 . 1 1 30 30 LEU H H 1 8.118 0.004 . 1 . . . A 340 LEU H . 25668 1 161 . 1 1 30 30 LEU HA H 1 4.221 0.015 . 1 . . . A 340 LEU HA . 25668 1 162 . 1 1 30 30 LEU HB2 H 1 1.843 0.000 . 2 . . . A 340 LEU HB2 . 25668 1 163 . 1 1 30 30 LEU HB3 H 1 1.797 0.000 . 2 . . . A 340 LEU HB3 . 25668 1 164 . 1 1 30 30 LEU HG H 1 1.521 0.007 . 1 . . . A 340 LEU HG . 25668 1 165 . 1 1 30 30 LEU C C 13 176.907 0.000 . 1 . . . A 340 LEU C . 25668 1 166 . 1 1 30 30 LEU CA C 13 54.983 0.031 . 1 . . . A 340 LEU CA . 25668 1 167 . 1 1 30 30 LEU CB C 13 42.190 0.000 . 1 . . . A 340 LEU CB . 25668 1 168 . 1 1 30 30 LEU N N 15 122.356 0.023 . 1 . . . A 340 LEU N . 25668 1 169 . 1 1 31 31 ALA H H 1 8.140 0.009 . 1 . . . A 341 ALA H . 25668 1 170 . 1 1 31 31 ALA HA H 1 4.940 0.005 . 1 . . . A 341 ALA HA . 25668 1 171 . 1 1 31 31 ALA HB1 H 1 1.332 0.001 . 1 . . . A 341 ALA HB1 . 25668 1 172 . 1 1 31 31 ALA HB2 H 1 1.332 0.001 . 1 . . . A 341 ALA HB2 . 25668 1 173 . 1 1 31 31 ALA HB3 H 1 1.332 0.001 . 1 . . . A 341 ALA HB3 . 25668 1 174 . 1 1 31 31 ALA C C 13 173.537 0.000 . 1 . . . A 341 ALA C . 25668 1 175 . 1 1 31 31 ALA CA C 13 53.490 0.415 . 1 . . . A 341 ALA CA . 25668 1 176 . 1 1 31 31 ALA CB C 13 18.785 0.135 . 1 . . . A 341 ALA CB . 25668 1 177 . 1 1 31 31 ALA N N 15 123.935 0.064 . 1 . . . A 341 ALA N . 25668 1 178 . 1 1 32 32 SER H H 1 8.049 0.002 . 1 . . . A 342 SER H . 25668 1 179 . 1 1 32 32 SER HA H 1 4.163 0.000 . 1 . . . A 342 SER HA . 25668 1 180 . 1 1 32 32 SER HB2 H 1 3.774 0.002 . 2 . . . A 342 SER HB2 . 25668 1 181 . 1 1 32 32 SER CA C 13 58.368 0.202 . 1 . . . A 342 SER CA . 25668 1 182 . 1 1 32 32 SER CB C 13 63.651 0.039 . 1 . . . A 342 SER CB . 25668 1 183 . 1 1 32 32 SER N N 15 114.159 0.016 . 1 . . . A 342 SER N . 25668 1 184 . 1 1 33 33 ARG H H 1 8.325 0.009 . 1 . . . A 343 ARG H . 25668 1 185 . 1 1 33 33 ARG HA H 1 4.395 0.009 . 1 . . . A 343 ARG HA . 25668 1 186 . 1 1 33 33 ARG HB2 H 1 2.057 0.000 . 2 . . . A 343 ARG HB2 . 25668 1 187 . 1 1 33 33 ARG HB3 H 1 1.896 0.015 . 2 . . . A 343 ARG HB3 . 25668 1 188 . 1 1 33 33 ARG HG2 H 1 1.067 0.000 . 2 . . . A 343 ARG HG2 . 25668 1 189 . 1 1 33 33 ARG C C 13 173.676 0.000 . 1 . . . A 343 ARG C . 25668 1 190 . 1 1 33 33 ARG CA C 13 56.242 0.083 . 1 . . . A 343 ARG CA . 25668 1 191 . 1 1 33 33 ARG CB C 13 30.502 0.043 . 1 . . . A 343 ARG CB . 25668 1 192 . 1 1 33 33 ARG N N 15 123.017 0.192 . 1 . . . A 343 ARG N . 25668 1 193 . 1 1 34 34 GLN H H 1 8.236 0.002 . 1 . . . A 344 GLN H . 25668 1 194 . 1 1 34 34 GLN HA H 1 4.196 0.009 . 1 . . . A 344 GLN HA . 25668 1 195 . 1 1 34 34 GLN CA C 13 55.311 0.000 . 1 . . . A 344 GLN CA . 25668 1 196 . 1 1 34 34 GLN CB C 13 32.311 0.000 . 1 . . . A 344 GLN CB . 25668 1 197 . 1 1 34 34 GLN N N 15 120.573 0.019 . 1 . . . A 344 GLN N . 25668 1 198 . 1 1 35 35 ASN H H 1 8.296 0.006 . 1 . . . A 345 ASN H . 25668 1 199 . 1 1 35 35 ASN HA H 1 4.338 0.011 . 1 . . . A 345 ASN HA . 25668 1 200 . 1 1 35 35 ASN C C 13 172.956 0.000 . 1 . . . A 345 ASN C . 25668 1 201 . 1 1 35 35 ASN CA C 13 53.311 0.237 . 1 . . . A 345 ASN CA . 25668 1 202 . 1 1 35 35 ASN CB C 13 38.755 0.038 . 1 . . . A 345 ASN CB . 25668 1 203 . 1 1 35 35 ASN N N 15 119.931 0.071 . 1 . . . A 345 ASN N . 25668 1 204 . 1 1 36 36 GLN H H 1 8.310 0.011 . 1 . . . A 346 GLN H . 25668 1 205 . 1 1 36 36 GLN HA H 1 4.659 0.010 . 1 . . . A 346 GLN HA . 25668 1 206 . 1 1 36 36 GLN HB2 H 1 3.252 0.008 . 2 . . . A 346 GLN HB2 . 25668 1 207 . 1 1 36 36 GLN HB3 H 1 3.069 0.015 . 2 . . . A 346 GLN HB3 . 25668 1 208 . 1 1 36 36 GLN C C 13 175.224 0.000 . 1 . . . A 346 GLN C . 25668 1 209 . 1 1 36 36 GLN CA C 13 55.737 0.158 . 1 . . . A 346 GLN CA . 25668 1 210 . 1 1 36 36 GLN CB C 13 30.841 0.937 . 1 . . . A 346 GLN CB . 25668 1 211 . 1 1 36 36 GLN N N 15 120.624 0.021 . 1 . . . A 346 GLN N . 25668 1 212 . 1 1 37 37 SER H H 1 8.328 0.012 . 1 . . . A 347 SER H . 25668 1 213 . 1 1 37 37 SER HA H 1 4.239 0.020 . 1 . . . A 347 SER HA . 25668 1 214 . 1 1 37 37 SER CA C 13 58.479 0.230 . 1 . . . A 347 SER CA . 25668 1 215 . 1 1 37 37 SER CB C 13 63.923 0.000 . 1 . . . A 347 SER CB . 25668 1 216 . 1 1 37 37 SER N N 15 116.925 0.026 . 1 . . . A 347 SER N . 25668 1 217 . 1 1 38 38 GLY H H 1 8.187 0.010 . 1 . . . A 348 GLY H . 25668 1 218 . 1 1 38 38 GLY HA2 H 1 4.015 0.005 . 2 . . . A 348 GLY HA2 . 25668 1 219 . 1 1 38 38 GLY C C 13 174.463 0.000 . 1 . . . A 348 GLY C . 25668 1 220 . 1 1 38 38 GLY CA C 13 44.589 0.027 . 1 . . . A 348 GLY CA . 25668 1 221 . 1 1 38 38 GLY N N 15 110.652 0.043 . 1 . . . A 348 GLY N . 25668 1 222 . 1 1 40 40 SER H H 1 8.452 0.006 . 1 . . . A 350 SER H . 25668 1 223 . 1 1 40 40 SER HA H 1 4.335 0.010 . 1 . . . A 350 SER HA . 25668 1 224 . 1 1 40 40 SER HB2 H 1 3.800 0.000 . 2 . . . A 350 SER HB2 . 25668 1 225 . 1 1 40 40 SER C C 13 177.406 0.000 . 1 . . . A 350 SER C . 25668 1 226 . 1 1 40 40 SER CA C 13 58.498 0.000 . 1 . . . A 350 SER CA . 25668 1 227 . 1 1 40 40 SER CB C 13 63.823 0.000 . 1 . . . A 350 SER CB . 25668 1 228 . 1 1 40 40 SER N N 15 116.058 0.065 . 1 . . . A 350 SER N . 25668 1 229 . 1 1 41 41 GLY H H 1 8.297 0.003 . 1 . . . A 351 GLY H . 25668 1 230 . 1 1 41 41 GLY HA2 H 1 3.835 0.022 . 2 . . . A 351 GLY HA2 . 25668 1 231 . 1 1 41 41 GLY C C 13 175.085 0.000 . 1 . . . A 351 GLY C . 25668 1 232 . 1 1 41 41 GLY N N 15 110.491 0.020 . 1 . . . A 351 GLY N . 25668 1 233 . 1 1 43 43 ASN CA C 13 53.382 0.000 . 1 . . . A 353 ASN CA . 25668 1 234 . 1 1 43 43 ASN CB C 13 38.717 0.000 . 1 . . . A 353 ASN CB . 25668 1 235 . 1 1 44 44 GLN H H 1 8.328 0.004 . 1 . . . A 354 GLN H . 25668 1 236 . 1 1 44 44 GLN C C 13 175.280 0.000 . 1 . . . A 354 GLN C . 25668 1 237 . 1 1 44 44 GLN CA C 13 56.096 0.003 . 1 . . . A 354 GLN CA . 25668 1 238 . 1 1 44 44 GLN CB C 13 29.082 0.016 . 1 . . . A 354 GLN CB . 25668 1 239 . 1 1 44 44 GLN N N 15 120.170 0.053 . 1 . . . A 354 GLN N . 25668 1 240 . 1 1 45 45 ASN H H 1 8.410 0.005 . 1 . . . A 355 ASN H . 25668 1 241 . 1 1 45 45 ASN HA H 1 5.490 0.006 . 1 . . . A 355 ASN HA . 25668 1 242 . 1 1 45 45 ASN HB2 H 1 2.026 0.003 . 2 . . . A 355 ASN HB2 . 25668 1 243 . 1 1 45 45 ASN HB3 H 1 1.836 0.010 . 2 . . . A 355 ASN HB3 . 25668 1 244 . 1 1 45 45 ASN C C 13 175.833 0.000 . 1 . . . A 355 ASN C . 25668 1 245 . 1 1 45 45 ASN CA C 13 53.381 0.001 . 1 . . . A 355 ASN CA . 25668 1 246 . 1 1 45 45 ASN CB C 13 38.717 0.000 . 1 . . . A 355 ASN CB . 25668 1 247 . 1 1 45 45 ASN N N 15 119.284 0.056 . 1 . . . A 355 ASN N . 25668 1 248 . 1 1 46 46 GLN H H 1 8.431 0.027 . 1 . . . A 356 GLN H . 25668 1 249 . 1 1 46 46 GLN HA H 1 4.689 0.000 . 1 . . . A 356 GLN HA . 25668 1 250 . 1 1 46 46 GLN C C 13 173.976 0.000 . 1 . . . A 356 GLN C . 25668 1 251 . 1 1 46 46 GLN CA C 13 56.026 0.097 . 1 . . . A 356 GLN CA . 25668 1 252 . 1 1 46 46 GLN CB C 13 29.080 0.088 . 1 . . . A 356 GLN CB . 25668 1 253 . 1 1 46 46 GLN N N 15 118.628 0.094 . 1 . . . A 356 GLN N . 25668 1 254 . 1 1 47 47 GLY H H 1 8.373 0.001 . 1 . . . A 357 GLY H . 25668 1 255 . 1 1 47 47 GLY HA2 H 1 3.831 0.011 . 2 . . . A 357 GLY HA2 . 25668 1 256 . 1 1 47 47 GLY C C 13 176.395 0.000 . 1 . . . A 357 GLY C . 25668 1 257 . 1 1 47 47 GLY CA C 13 45.274 0.013 . 1 . . . A 357 GLY CA . 25668 1 258 . 1 1 47 47 GLY N N 15 109.462 0.027 . 1 . . . A 357 GLY N . 25668 1 259 . 1 1 48 48 ASN H H 1 8.239 0.001 . 1 . . . A 358 ASN H . 25668 1 260 . 1 1 48 48 ASN HA H 1 4.599 0.000 . 1 . . . A 358 ASN HA . 25668 1 261 . 1 1 48 48 ASN C C 13 173.781 0.000 . 1 . . . A 358 ASN C . 25668 1 262 . 1 1 48 48 ASN CA C 13 53.230 0.021 . 1 . . . A 358 ASN CA . 25668 1 263 . 1 1 48 48 ASN CB C 13 38.699 0.013 . 1 . . . A 358 ASN CB . 25668 1 264 . 1 1 48 48 ASN N N 15 118.449 0.053 . 1 . . . A 358 ASN N . 25668 1 265 . 1 1 49 49 MET H H 1 8.298 0.002 . 1 . . . A 359 MET H . 25668 1 266 . 1 1 49 49 MET HA H 1 4.380 0.000 . 1 . . . A 359 MET HA . 25668 1 267 . 1 1 49 49 MET C C 13 175.184 0.000 . 1 . . . A 359 MET C . 25668 1 268 . 1 1 49 49 MET CA C 13 55.613 0.041 . 1 . . . A 359 MET CA . 25668 1 269 . 1 1 49 49 MET CB C 13 32.575 0.001 . 1 . . . A 359 MET CB . 25668 1 270 . 1 1 49 49 MET N N 15 120.886 0.019 . 1 . . . A 359 MET N . 25668 1 271 . 1 1 50 50 GLN H H 1 7.916 0.002 . 1 . . . A 360 GLN H . 25668 1 272 . 1 1 50 50 GLN HA H 1 4.026 0.000 . 1 . . . A 360 GLN HA . 25668 1 273 . 1 1 50 50 GLN C C 13 175.316 0.000 . 1 . . . A 360 GLN C . 25668 1 274 . 1 1 50 50 GLN CA C 13 57.402 0.000 . 1 . . . A 360 GLN CA . 25668 1 275 . 1 1 50 50 GLN CB C 13 30.255 0.000 . 1 . . . A 360 GLN CB . 25668 1 276 . 1 1 50 50 GLN N N 15 126.236 0.020 . 1 . . . A 360 GLN N . 25668 1 stop_ save_