data_25659 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25659 _Entry.Title ; Solution Structure of TDP-43 Amyloidogenic Core Region ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-11 _Entry.Accession_date 2015-06-11 _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 . . . . 25659 2 Jian Zhao . . . . 25659 3 Chen-Jie Zhou . . . . 25659 4 Hong-Yu Hu . . . . 25659 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' . 25659 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Amyloidogenic Core Region' . 25659 TDP-43 . 25659 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25659 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 25659 '15N chemical shifts' 46 25659 '1H chemical shifts' 155 25659 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 . 25659 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N3X 'BMRB Entry Tracking System' 25659 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25659 _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 . . . . 25659 1 2 Jian Zhao . . . . 25659 1 3 Xiao-Fang Yin . . . . 25659 1 4 Wen-Tian He . . . . 25659 1 5 Hui Yang . . . . 25659 1 6 Mei-Xia Che . . . . 25659 1 7 Hong-Yu Hu . . . . 25659 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25659 _Assembly.ID 1 _Assembly.Name '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 . . . 25659 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25659 _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 QSSWGMMGMLASQQNQSGPS 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 5207.811 _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 . 25659 1 2 312 ASN . 25659 1 3 313 PHE . 25659 1 4 314 GLY . 25659 1 5 315 ALA . 25659 1 6 316 PHE . 25659 1 7 317 SER . 25659 1 8 318 ILE . 25659 1 9 319 ASN . 25659 1 10 320 PRO . 25659 1 11 321 ALA . 25659 1 12 322 MET . 25659 1 13 323 MET . 25659 1 14 324 ALA . 25659 1 15 325 ALA . 25659 1 16 326 ALA . 25659 1 17 327 GLN . 25659 1 18 328 ALA . 25659 1 19 329 ALA . 25659 1 20 330 LEU . 25659 1 21 331 GLN . 25659 1 22 332 SER . 25659 1 23 333 SER . 25659 1 24 334 TRP . 25659 1 25 335 GLY . 25659 1 26 336 MET . 25659 1 27 337 MET . 25659 1 28 338 GLY . 25659 1 29 339 MET . 25659 1 30 340 LEU . 25659 1 31 341 ALA . 25659 1 32 342 SER . 25659 1 33 343 GLN . 25659 1 34 344 GLN . 25659 1 35 345 ASN . 25659 1 36 346 GLN . 25659 1 37 347 SER . 25659 1 38 348 GLY . 25659 1 39 349 PRO . 25659 1 40 350 SER . 25659 1 41 351 GLY . 25659 1 42 352 ASN . 25659 1 43 353 ASN . 25659 1 44 354 GLN . 25659 1 45 355 ASN . 25659 1 46 356 GLN . 25659 1 47 357 GLY . 25659 1 48 358 ASN . 25659 1 49 359 MET . 25659 1 50 360 GLN . 25659 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 25659 1 . ASN 2 2 25659 1 . PHE 3 3 25659 1 . GLY 4 4 25659 1 . ALA 5 5 25659 1 . PHE 6 6 25659 1 . SER 7 7 25659 1 . ILE 8 8 25659 1 . ASN 9 9 25659 1 . PRO 10 10 25659 1 . ALA 11 11 25659 1 . MET 12 12 25659 1 . MET 13 13 25659 1 . ALA 14 14 25659 1 . ALA 15 15 25659 1 . ALA 16 16 25659 1 . GLN 17 17 25659 1 . ALA 18 18 25659 1 . ALA 19 19 25659 1 . LEU 20 20 25659 1 . GLN 21 21 25659 1 . SER 22 22 25659 1 . SER 23 23 25659 1 . TRP 24 24 25659 1 . GLY 25 25 25659 1 . MET 26 26 25659 1 . MET 27 27 25659 1 . GLY 28 28 25659 1 . MET 29 29 25659 1 . LEU 30 30 25659 1 . ALA 31 31 25659 1 . SER 32 32 25659 1 . GLN 33 33 25659 1 . GLN 34 34 25659 1 . ASN 35 35 25659 1 . GLN 36 36 25659 1 . SER 37 37 25659 1 . GLY 38 38 25659 1 . PRO 39 39 25659 1 . SER 40 40 25659 1 . GLY 41 41 25659 1 . ASN 42 42 25659 1 . ASN 43 43 25659 1 . GLN 44 44 25659 1 . ASN 45 45 25659 1 . GLN 46 46 25659 1 . GLY 47 47 25659 1 . ASN 48 48 25659 1 . MET 49 49 25659 1 . GLN 50 50 25659 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 25659 _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 . . . . . . . . . . . . . 25659 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 25659 _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 . . . 25659 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25659 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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)' '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 600 . . uM . . . . 25659 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25659 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25659 1 4 D2O '[U-99% 2H]' . . . . . . 8 . . v/v . . . . 25659 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . v/v . . . . 25659 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 25659 _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 25659 1 pH 6.5 . pH 25659 1 pressure 1 . atm 25659 1 temperature 273 . K 25659 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25659 _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' . . 25659 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25659 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25659 _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 . . 25659 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25659 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25659 _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" . . 25659 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25659 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25659 _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' . . 25659 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25659 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25659 _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' . . 25659 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25659 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 25659 _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 25659 _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 . . . 25659 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 25659 _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 . . . . . . . . . . . . . . . . 25659 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25659 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25659 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25659 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25659 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25659 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25659 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25659 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25659 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 25659 _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 . . . . . 25659 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 25659 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 25659 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 25659 _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' . . . 25659 1 2 '3D HNCACB' . . . 25659 1 3 '3D CBCA(CO)NH' . . . 25659 1 4 '3D HNCO' . . . 25659 1 6 '3D C(CO)NH' . . . 25659 1 9 '3D HCCH-TOCSY' . . . 25659 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 8.374 0.004 . 1 . . . A 311 MET H1 . 25659 1 2 . 1 1 1 1 MET HA H 1 4.578 0.020 . 1 . . . A 311 MET HA . 25659 1 3 . 1 1 1 1 MET HB2 H 1 2.971 0.007 . 2 . . . A 311 MET HB2 . 25659 1 4 . 1 1 1 1 MET HB3 H 1 2.971 0.007 . 2 . . . A 311 MET HB3 . 25659 1 5 . 1 1 1 1 MET C C 13 174.692 0.000 . 1 . . . A 311 MET C . 25659 1 6 . 1 1 1 1 MET CA C 13 58.711 0.185 . 1 . . . A 311 MET CA . 25659 1 7 . 1 1 1 1 MET CB C 13 35.647 0.000 . 1 . . . A 311 MET CB . 25659 1 8 . 1 1 1 1 MET N N 15 121.533 0.045 . 1 . . . A 311 MET N . 25659 1 9 . 1 1 3 3 PHE CB C 13 42.306 0.000 . 1 . . . A 313 PHE CB . 25659 1 10 . 1 1 4 4 GLY H H 1 8.326 0.004 . 1 . . . A 314 GLY H . 25659 1 11 . 1 1 4 4 GLY HA2 H 1 3.869 0.009 . 2 . . . A 314 GLY HA2 . 25659 1 12 . 1 1 4 4 GLY C C 13 176.383 0.000 . 1 . . . A 314 GLY C . 25659 1 13 . 1 1 4 4 GLY CA C 13 48.363 0.048 . 1 . . . A 314 GLY CA . 25659 1 14 . 1 1 4 4 GLY N N 15 110.134 0.016 . 1 . . . A 314 GLY N . 25659 1 15 . 1 1 5 5 ALA H H 1 8.024 0.004 . 1 . . . A 315 ALA H . 25659 1 16 . 1 1 5 5 ALA HA H 1 4.230 0.016 . 1 . . . A 315 ALA HA . 25659 1 17 . 1 1 5 5 ALA HB1 H 1 1.389 0.003 . 1 . . . A 315 ALA HB1 . 25659 1 18 . 1 1 5 5 ALA HB2 H 1 1.389 0.003 . 1 . . . A 315 ALA HB2 . 25659 1 19 . 1 1 5 5 ALA HB3 H 1 1.389 0.003 . 1 . . . A 315 ALA HB3 . 25659 1 20 . 1 1 5 5 ALA C C 13 173.890 0.000 . 1 . . . A 315 ALA C . 25659 1 21 . 1 1 5 5 ALA CA C 13 55.926 0.208 . 1 . . . A 315 ALA CA . 25659 1 22 . 1 1 5 5 ALA CB C 13 22.105 0.000 . 1 . . . A 315 ALA CB . 25659 1 23 . 1 1 5 5 ALA N N 15 123.607 0.033 . 1 . . . A 315 ALA N . 25659 1 24 . 1 1 6 6 PHE H H 1 8.280 0.003 . 1 . . . A 316 PHE H . 25659 1 25 . 1 1 6 6 PHE HA H 1 4.434 0.005 . 1 . . . A 316 PHE HA . 25659 1 26 . 1 1 6 6 PHE HB2 H 1 2.911 0.001 . 2 . . . A 316 PHE HB2 . 25659 1 27 . 1 1 6 6 PHE C C 13 179.382 0.000 . 1 . . . A 316 PHE C . 25659 1 28 . 1 1 6 6 PHE CA C 13 60.501 0.001 . 1 . . . A 316 PHE CA . 25659 1 29 . 1 1 6 6 PHE CB C 13 42.044 0.348 . 1 . . . A 316 PHE CB . 25659 1 30 . 1 1 6 6 PHE N N 15 117.840 0.006 . 1 . . . A 316 PHE N . 25659 1 31 . 1 1 7 7 SER H H 1 8.034 0.006 . 1 . . . A 317 SER H . 25659 1 32 . 1 1 7 7 SER HA H 1 4.431 0.015 . 1 . . . A 317 SER HA . 25659 1 33 . 1 1 7 7 SER HB2 H 1 4.433 0.000 . 2 . . . A 317 SER HB2 . 25659 1 34 . 1 1 7 7 SER C C 13 175.605 0.000 . 1 . . . A 317 SER C . 25659 1 35 . 1 1 7 7 SER CA C 13 61.071 0.077 . 1 . . . A 317 SER CA . 25659 1 36 . 1 1 7 7 SER CB C 13 66.969 0.007 . 1 . . . A 317 SER CB . 25659 1 37 . 1 1 7 7 SER N N 15 116.780 0.027 . 1 . . . A 317 SER N . 25659 1 38 . 1 1 8 8 ILE H H 1 8.031 0.004 . 1 . . . A 318 ILE H . 25659 1 39 . 1 1 8 8 ILE HA H 1 4.167 0.015 . 1 . . . A 318 ILE HA . 25659 1 40 . 1 1 8 8 ILE HB H 1 1.807 0.001 . 1 . . . A 318 ILE HB . 25659 1 41 . 1 1 8 8 ILE HG12 H 1 1.400 0.010 . 2 . . . A 318 ILE HG12 . 25659 1 42 . 1 1 8 8 ILE HG13 H 1 1.125 0.007 . 2 . . . A 318 ILE HG13 . 25659 1 43 . 1 1 8 8 ILE HD11 H 1 0.839 0.001 . 1 . . . A 318 ILE HD11 . 25659 1 44 . 1 1 8 8 ILE HD12 H 1 0.839 0.001 . 1 . . . A 318 ILE HD12 . 25659 1 45 . 1 1 8 8 ILE HD13 H 1 0.839 0.001 . 1 . . . A 318 ILE HD13 . 25659 1 46 . 1 1 8 8 ILE C C 13 173.954 0.000 . 1 . . . A 318 ILE C . 25659 1 47 . 1 1 8 8 ILE CA C 13 63.922 0.079 . 1 . . . A 318 ILE CA . 25659 1 48 . 1 1 8 8 ILE CB C 13 41.892 0.113 . 1 . . . A 318 ILE CB . 25659 1 49 . 1 1 8 8 ILE CG1 C 13 30.205 0.102 . 1 . . . A 318 ILE CG1 . 25659 1 50 . 1 1 8 8 ILE CG2 C 13 23.233 0.000 . 1 . . . A 318 ILE CG2 . 25659 1 51 . 1 1 8 8 ILE CD1 C 13 20.783 0.000 . 1 . . . A 318 ILE CD1 . 25659 1 52 . 1 1 8 8 ILE N N 15 121.594 0.039 . 1 . . . A 318 ILE N . 25659 1 53 . 1 1 9 9 ASN H H 1 8.408 0.005 . 1 . . . A 319 ASN H . 25659 1 54 . 1 1 9 9 ASN HA H 1 4.735 0.023 . 1 . . . A 319 ASN HA . 25659 1 55 . 1 1 9 9 ASN C C 13 173.855 0.000 . 1 . . . A 319 ASN C . 25659 1 56 . 1 1 9 9 ASN CA C 13 53.972 0.021 . 1 . . . A 319 ASN CA . 25659 1 57 . 1 1 9 9 ASN CB C 13 35.449 0.000 . 1 . . . A 319 ASN CB . 25659 1 58 . 1 1 9 9 ASN N N 15 123.586 0.055 . 1 . . . A 319 ASN N . 25659 1 59 . 1 1 10 10 PRO CA C 13 67.571 0.073 . 1 . . . A 320 PRO CA . 25659 1 60 . 1 1 10 10 PRO CB C 13 35.082 0.080 . 1 . . . A 320 PRO CB . 25659 1 61 . 1 1 10 10 PRO CG C 13 22.153 0.000 . 1 . . . A 320 PRO CG . 25659 1 62 . 1 1 11 11 ALA H H 1 8.148 0.007 . 1 . . . A 321 ALA H . 25659 1 63 . 1 1 11 11 ALA HA H 1 4.239 0.002 . 1 . . . A 321 ALA HA . 25659 1 64 . 1 1 11 11 ALA HB1 H 1 1.357 0.001 . 1 . . . A 321 ALA HB1 . 25659 1 65 . 1 1 11 11 ALA HB2 H 1 1.357 0.001 . 1 . . . A 321 ALA HB2 . 25659 1 66 . 1 1 11 11 ALA HB3 H 1 1.357 0.001 . 1 . . . A 321 ALA HB3 . 25659 1 67 . 1 1 11 11 ALA C C 13 177.896 0.000 . 1 . . . A 321 ALA C . 25659 1 68 . 1 1 11 11 ALA CA C 13 56.833 0.013 . 1 . . . A 321 ALA CA . 25659 1 69 . 1 1 11 11 ALA CB C 13 21.585 0.070 . 1 . . . A 321 ALA CB . 25659 1 70 . 1 1 11 11 ALA N N 15 121.383 0.055 . 1 . . . A 321 ALA N . 25659 1 71 . 1 1 12 12 MET H H 1 7.983 0.010 . 1 . . . A 322 MET H . 25659 1 72 . 1 1 12 12 MET HA H 1 4.350 0.012 . 1 . . . A 322 MET HA . 25659 1 73 . 1 1 12 12 MET HB2 H 1 1.954 0.004 . 2 . . . A 322 MET HB2 . 25659 1 74 . 1 1 12 12 MET C C 13 179.410 0.000 . 1 . . . A 322 MET C . 25659 1 75 . 1 1 12 12 MET CA C 13 59.311 0.077 . 1 . . . A 322 MET CA . 25659 1 76 . 1 1 12 12 MET CB C 13 35.574 0.159 . 1 . . . A 322 MET CB . 25659 1 77 . 1 1 12 12 MET N N 15 118.252 0.063 . 1 . . . A 322 MET N . 25659 1 78 . 1 1 13 13 MET H H 1 7.994 0.009 . 1 . . . A 323 MET H . 25659 1 79 . 1 1 13 13 MET HA H 1 4.295 0.011 . 1 . . . A 323 MET HA . 25659 1 80 . 1 1 13 13 MET HB2 H 1 1.955 0.001 . 2 . . . A 323 MET HB2 . 25659 1 81 . 1 1 13 13 MET C C 13 177.516 0.000 . 1 . . . A 323 MET C . 25659 1 82 . 1 1 13 13 MET CA C 13 59.775 0.106 . 1 . . . A 323 MET CA . 25659 1 83 . 1 1 13 13 MET CB C 13 35.531 0.068 . 1 . . . A 323 MET CB . 25659 1 84 . 1 1 13 13 MET N N 15 120.345 0.053 . 1 . . . A 323 MET N . 25659 1 85 . 1 1 14 14 ALA H H 1 8.173 0.019 . 1 . . . A 324 ALA H . 25659 1 86 . 1 1 14 14 ALA HA H 1 4.316 0.000 . 1 . . . A 324 ALA HA . 25659 1 87 . 1 1 14 14 ALA C C 13 177.132 0.000 . 1 . . . A 324 ALA C . 25659 1 88 . 1 1 14 14 ALA CB C 13 21.498 0.000 . 1 . . . A 324 ALA CB . 25659 1 89 . 1 1 14 14 ALA N N 15 123.529 0.045 . 1 . . . A 324 ALA N . 25659 1 90 . 1 1 15 15 ALA CA C 13 56.587 0.080 . 1 . . . A 325 ALA CA . 25659 1 91 . 1 1 15 15 ALA CB C 13 21.637 0.085 . 1 . . . A 325 ALA CB . 25659 1 92 . 1 1 16 16 ALA H H 1 8.063 0.007 . 1 . . . A 326 ALA H . 25659 1 93 . 1 1 16 16 ALA HA H 1 4.210 0.005 . 1 . . . A 326 ALA HA . 25659 1 94 . 1 1 16 16 ALA HB1 H 1 1.373 0.016 . 1 . . . A 326 ALA HB1 . 25659 1 95 . 1 1 16 16 ALA HB2 H 1 1.373 0.016 . 1 . . . A 326 ALA HB2 . 25659 1 96 . 1 1 16 16 ALA HB3 H 1 1.373 0.016 . 1 . . . A 326 ALA HB3 . 25659 1 97 . 1 1 16 16 ALA C C 13 179.151 0.000 . 1 . . . A 326 ALA C . 25659 1 98 . 1 1 16 16 ALA CA C 13 55.630 0.013 . 1 . . . A 326 ALA CA . 25659 1 99 . 1 1 16 16 ALA CB C 13 21.996 0.012 . 1 . . . A 326 ALA CB . 25659 1 100 . 1 1 16 16 ALA N N 15 122.142 0.072 . 1 . . . A 326 ALA N . 25659 1 101 . 1 1 17 17 GLN H H 1 8.078 0.005 . 1 . . . A 327 GLN H . 25659 1 102 . 1 1 17 17 GLN HA H 1 4.623 0.018 . 1 . . . A 327 GLN HA . 25659 1 103 . 1 1 17 17 GLN HB2 H 1 3.276 0.018 . 2 . . . A 327 GLN HB2 . 25659 1 104 . 1 1 17 17 GLN HB3 H 1 3.239 0.006 . 2 . . . A 327 GLN HB3 . 25659 1 105 . 1 1 17 17 GLN HE21 H 1 7.720 0.062 . 2 . . . A 327 GLN HE21 . 25659 1 106 . 1 1 17 17 GLN HE22 H 1 6.935 0.021 . 2 . . . A 327 GLN HE22 . 25659 1 107 . 1 1 17 17 GLN C C 13 179.050 0.000 . 1 . . . A 327 GLN C . 25659 1 108 . 1 1 17 17 GLN CA C 13 60.382 0.122 . 1 . . . A 327 GLN CA . 25659 1 109 . 1 1 17 17 GLN CB C 13 31.995 0.291 . 1 . . . A 327 GLN CB . 25659 1 110 . 1 1 17 17 GLN CG C 13 36.905 0.000 . 1 . . . A 327 GLN CG . 25659 1 111 . 1 1 17 17 GLN N N 15 118.353 0.071 . 1 . . . A 327 GLN N . 25659 1 112 . 1 1 17 17 GLN NE2 N 15 112.400 0.133 . 1 . . . A 327 GLN NE2 . 25659 1 113 . 1 1 18 18 ALA H H 1 8.063 0.009 . 1 . . . A 328 ALA H . 25659 1 114 . 1 1 18 18 ALA HA H 1 4.195 0.013 . 1 . . . A 328 ALA HA . 25659 1 115 . 1 1 18 18 ALA HB1 H 1 1.406 0.004 . 1 . . . A 328 ALA HB1 . 25659 1 116 . 1 1 18 18 ALA HB2 H 1 1.406 0.004 . 1 . . . A 328 ALA HB2 . 25659 1 117 . 1 1 18 18 ALA HB3 H 1 1.406 0.004 . 1 . . . A 328 ALA HB3 . 25659 1 118 . 1 1 18 18 ALA C C 13 174.726 0.000 . 1 . . . A 328 ALA C . 25659 1 119 . 1 1 18 18 ALA CA C 13 56.706 0.143 . 1 . . . A 328 ALA CA . 25659 1 120 . 1 1 18 18 ALA CB C 13 21.624 0.046 . 1 . . . A 328 ALA CB . 25659 1 121 . 1 1 18 18 ALA N N 15 123.056 0.047 . 1 . . . A 328 ALA N . 25659 1 122 . 1 1 19 19 ALA H H 1 7.939 0.004 . 1 . . . A 329 ALA H . 25659 1 123 . 1 1 19 19 ALA HA H 1 4.203 0.004 . 1 . . . A 329 ALA HA . 25659 1 124 . 1 1 19 19 ALA HB1 H 1 1.391 0.000 . 1 . . . A 329 ALA HB1 . 25659 1 125 . 1 1 19 19 ALA HB2 H 1 1.391 0.000 . 1 . . . A 329 ALA HB2 . 25659 1 126 . 1 1 19 19 ALA HB3 H 1 1.391 0.000 . 1 . . . A 329 ALA HB3 . 25659 1 127 . 1 1 19 19 ALA C C 13 178.806 0.000 . 1 . . . A 329 ALA C . 25659 1 128 . 1 1 19 19 ALA CA C 13 56.201 0.095 . 1 . . . A 329 ALA CA . 25659 1 129 . 1 1 19 19 ALA CB C 13 21.743 0.000 . 1 . . . A 329 ALA CB . 25659 1 130 . 1 1 19 19 ALA N N 15 121.249 0.043 . 1 . . . A 329 ALA N . 25659 1 131 . 1 1 20 20 LEU H H 1 7.848 0.014 . 1 . . . A 330 LEU H . 25659 1 132 . 1 1 20 20 LEU HA H 1 4.212 0.012 . 1 . . . A 330 LEU HA . 25659 1 133 . 1 1 20 20 LEU HB2 H 1 1.621 0.058 . 2 . . . A 330 LEU HB2 . 25659 1 134 . 1 1 20 20 LEU HB3 H 1 1.542 0.012 . 2 . . . A 330 LEU HB3 . 25659 1 135 . 1 1 20 20 LEU HD11 H 1 0.878 0.000 . 2 . . . A 330 LEU HD11 . 25659 1 136 . 1 1 20 20 LEU HD12 H 1 0.878 0.000 . 2 . . . A 330 LEU HD12 . 25659 1 137 . 1 1 20 20 LEU HD13 H 1 0.878 0.000 . 2 . . . A 330 LEU HD13 . 25659 1 138 . 1 1 20 20 LEU HD21 H 1 0.827 0.001 . 2 . . . A 330 LEU HD21 . 25659 1 139 . 1 1 20 20 LEU HD22 H 1 0.827 0.001 . 2 . . . A 330 LEU HD22 . 25659 1 140 . 1 1 20 20 LEU HD23 H 1 0.827 0.001 . 2 . . . A 330 LEU HD23 . 25659 1 141 . 1 1 20 20 LEU C C 13 178.736 0.000 . 1 . . . A 330 LEU C . 25659 1 142 . 1 1 20 20 LEU CA C 13 58.842 0.119 . 1 . . . A 330 LEU CA . 25659 1 143 . 1 1 20 20 LEU CB C 13 45.027 0.059 . 1 . . . A 330 LEU CB . 25659 1 144 . 1 1 20 20 LEU N N 15 119.911 0.071 . 1 . . . A 330 LEU N . 25659 1 145 . 1 1 21 21 GLN H H 1 8.297 0.006 . 1 . . . A 331 GLN H . 25659 1 146 . 1 1 21 21 GLN HA H 1 4.077 0.014 . 1 . . . A 331 GLN HA . 25659 1 147 . 1 1 21 21 GLN HE21 H 1 7.693 0.008 . 2 . . . A 331 GLN HE21 . 25659 1 148 . 1 1 21 21 GLN HE22 H 1 7.026 0.005 . 2 . . . A 331 GLN HE22 . 25659 1 149 . 1 1 21 21 GLN C C 13 178.081 0.000 . 1 . . . A 331 GLN C . 25659 1 150 . 1 1 21 21 GLN CA C 13 59.601 0.013 . 1 . . . A 331 GLN CA . 25659 1 151 . 1 1 21 21 GLN CB C 13 31.851 0.051 . 1 . . . A 331 GLN CB . 25659 1 152 . 1 1 21 21 GLN N N 15 120.204 0.037 . 1 . . . A 331 GLN N . 25659 1 153 . 1 1 21 21 GLN NE2 N 15 113.080 0.053 . 1 . . . A 331 GLN NE2 . 25659 1 154 . 1 1 22 22 SER H H 1 8.127 0.007 . 1 . . . A 332 SER H . 25659 1 155 . 1 1 22 22 SER HA H 1 4.388 0.000 . 1 . . . A 332 SER HA . 25659 1 156 . 1 1 22 22 SER HB2 H 1 4.428 0.002 . 2 . . . A 332 SER HB2 . 25659 1 157 . 1 1 22 22 SER C C 13 176.714 0.000 . 1 . . . A 332 SER C . 25659 1 158 . 1 1 22 22 SER CA C 13 62.068 0.011 . 1 . . . A 332 SER CA . 25659 1 159 . 1 1 22 22 SER CB C 13 66.629 0.019 . 1 . . . A 332 SER CB . 25659 1 160 . 1 1 22 22 SER N N 15 115.543 0.032 . 1 . . . A 332 SER N . 25659 1 161 . 1 1 23 23 SER H H 1 8.148 0.008 . 1 . . . A 333 SER H . 25659 1 162 . 1 1 23 23 SER HA H 1 4.413 0.000 . 1 . . . A 333 SER HA . 25659 1 163 . 1 1 23 23 SER C C 13 175.040 0.000 . 1 . . . A 333 SER C . 25659 1 164 . 1 1 23 23 SER CA C 13 61.761 0.010 . 1 . . . A 333 SER CA . 25659 1 165 . 1 1 23 23 SER CB C 13 66.649 0.027 . 1 . . . A 333 SER CB . 25659 1 166 . 1 1 23 23 SER N N 15 117.331 0.039 . 1 . . . A 333 SER N . 25659 1 167 . 1 1 24 24 TRP H H 1 8.205 0.006 . 1 . . . A 334 TRP H . 25659 1 168 . 1 1 24 24 TRP HA H 1 4.301 0.008 . 1 . . . A 334 TRP HA . 25659 1 169 . 1 1 24 24 TRP HB2 H 1 2.039 0.029 . 2 . . . A 334 TRP HB2 . 25659 1 170 . 1 1 24 24 TRP HB3 H 1 1.949 0.000 . 2 . . . A 334 TRP HB3 . 25659 1 171 . 1 1 24 24 TRP HE1 H 1 10.510 0.016 . 1 . . . A 334 TRP HE1 . 25659 1 172 . 1 1 24 24 TRP C C 13 174.959 0.000 . 1 . . . A 334 TRP C . 25659 1 173 . 1 1 24 24 TRP CA C 13 60.288 0.612 . 1 . . . A 334 TRP CA . 25659 1 174 . 1 1 24 24 TRP CB C 13 32.380 0.126 . 1 . . . A 334 TRP CB . 25659 1 175 . 1 1 24 24 TRP N N 15 121.505 0.027 . 1 . . . A 334 TRP N . 25659 1 176 . 1 1 24 24 TRP NE1 N 15 130.802 0.075 . 1 . . . A 334 TRP NE1 . 25659 1 177 . 1 1 25 25 GLY H H 1 8.196 0.007 . 1 . . . A 335 GLY H . 25659 1 178 . 1 1 25 25 GLY HA2 H 1 3.858 0.008 . 2 . . . A 335 GLY HA2 . 25659 1 179 . 1 1 25 25 GLY C C 13 177.281 0.000 . 1 . . . A 335 GLY C . 25659 1 180 . 1 1 25 25 GLY CA C 13 48.541 0.119 . 1 . . . A 335 GLY CA . 25659 1 181 . 1 1 25 25 GLY N N 15 109.369 0.043 . 1 . . . A 335 GLY N . 25659 1 182 . 1 1 26 26 MET H H 1 8.069 0.007 . 1 . . . A 336 MET H . 25659 1 183 . 1 1 26 26 MET HA H 1 4.674 0.010 . 1 . . . A 336 MET HA . 25659 1 184 . 1 1 26 26 MET HB2 H 1 2.022 0.000 . 2 . . . A 336 MET HB2 . 25659 1 185 . 1 1 26 26 MET HB3 H 1 1.918 0.000 . 2 . . . A 336 MET HB3 . 25659 1 186 . 1 1 26 26 MET HG2 H 1 2.311 0.000 . 2 . . . A 336 MET HG2 . 25659 1 187 . 1 1 26 26 MET HG3 H 1 2.207 0.000 . 2 . . . A 336 MET HG3 . 25659 1 188 . 1 1 26 26 MET C C 13 171.832 0.000 . 1 . . . A 336 MET C . 25659 1 189 . 1 1 26 26 MET CA C 13 58.900 0.116 . 1 . . . A 336 MET CA . 25659 1 190 . 1 1 26 26 MET CB C 13 35.067 0.481 . 1 . . . A 336 MET CB . 25659 1 191 . 1 1 26 26 MET N N 15 120.906 0.043 . 1 . . . A 336 MET N . 25659 1 192 . 1 1 27 27 MET H H 1 8.274 0.009 . 1 . . . A 337 MET H . 25659 1 193 . 1 1 27 27 MET HA H 1 4.217 0.000 . 1 . . . A 337 MET HA . 25659 1 194 . 1 1 27 27 MET C C 13 176.749 0.000 . 1 . . . A 337 MET C . 25659 1 195 . 1 1 27 27 MET CA C 13 59.109 0.024 . 1 . . . A 337 MET CA . 25659 1 196 . 1 1 27 27 MET CB C 13 35.303 0.145 . 1 . . . A 337 MET CB . 25659 1 197 . 1 1 27 27 MET N N 15 119.830 0.027 . 1 . . . A 337 MET N . 25659 1 198 . 1 1 28 28 GLY H H 1 8.280 0.008 . 1 . . . A 338 GLY H . 25659 1 199 . 1 1 28 28 GLY HA2 H 1 3.908 0.040 . 2 . . . A 338 GLY HA2 . 25659 1 200 . 1 1 28 28 GLY C C 13 177.070 0.000 . 1 . . . A 338 GLY C . 25659 1 201 . 1 1 28 28 GLY CA C 13 48.621 0.034 . 1 . . . A 338 GLY CA . 25659 1 202 . 1 1 28 28 GLY N N 15 109.116 0.031 . 1 . . . A 338 GLY N . 25659 1 203 . 1 1 29 29 MET H H 1 8.061 0.006 . 1 . . . A 339 MET H . 25659 1 204 . 1 1 29 29 MET HA H 1 4.366 0.018 . 1 . . . A 339 MET HA . 25659 1 205 . 1 1 29 29 MET HB2 H 1 2.095 0.024 . 2 . . . A 339 MET HB2 . 25659 1 206 . 1 1 29 29 MET HB3 H 1 1.982 0.022 . 2 . . . A 339 MET HB3 . 25659 1 207 . 1 1 29 29 MET C C 13 174.482 0.000 . 1 . . . A 339 MET C . 25659 1 208 . 1 1 29 29 MET CA C 13 58.779 0.115 . 1 . . . A 339 MET CA . 25659 1 209 . 1 1 29 29 MET CB C 13 35.789 0.048 . 1 . . . A 339 MET CB . 25659 1 210 . 1 1 29 29 MET CG C 13 35.068 0.000 . 1 . . . A 339 MET CG . 25659 1 211 . 1 1 29 29 MET N N 15 119.722 0.077 . 1 . . . A 339 MET N . 25659 1 212 . 1 1 30 30 LEU H H 1 8.177 0.005 . 1 . . . A 340 LEU H . 25659 1 213 . 1 1 30 30 LEU HA H 1 4.280 0.007 . 1 . . . A 340 LEU HA . 25659 1 214 . 1 1 30 30 LEU HB2 H 1 1.592 0.010 . 2 . . . A 340 LEU HB2 . 25659 1 215 . 1 1 30 30 LEU HB3 H 1 1.548 0.004 . 2 . . . A 340 LEU HB3 . 25659 1 216 . 1 1 30 30 LEU C C 13 176.639 0.000 . 1 . . . A 340 LEU C . 25659 1 217 . 1 1 30 30 LEU CA C 13 58.514 0.049 . 1 . . . A 340 LEU CA . 25659 1 218 . 1 1 30 30 LEU CB C 13 45.192 0.073 . 1 . . . A 340 LEU CB . 25659 1 219 . 1 1 30 30 LEU CG C 13 30.087 0.000 . 1 . . . A 340 LEU CG . 25659 1 220 . 1 1 30 30 LEU CD1 C 13 27.831 0.000 . 2 . . . A 340 LEU CD1 . 25659 1 221 . 1 1 30 30 LEU N N 15 122.376 0.025 . 1 . . . A 340 LEU N . 25659 1 222 . 1 1 31 31 ALA H H 1 8.229 0.010 . 1 . . . A 341 ALA H . 25659 1 223 . 1 1 31 31 ALA HA H 1 4.253 0.014 . 1 . . . A 341 ALA HA . 25659 1 224 . 1 1 31 31 ALA HB1 H 1 1.367 0.006 . 1 . . . A 341 ALA HB1 . 25659 1 225 . 1 1 31 31 ALA HB2 H 1 1.367 0.006 . 1 . . . A 341 ALA HB2 . 25659 1 226 . 1 1 31 31 ALA HB3 H 1 1.367 0.006 . 1 . . . A 341 ALA HB3 . 25659 1 227 . 1 1 31 31 ALA C C 13 177.647 0.000 . 1 . . . A 341 ALA C . 25659 1 228 . 1 1 31 31 ALA CA C 13 56.100 0.024 . 1 . . . A 341 ALA CA . 25659 1 229 . 1 1 31 31 ALA CB C 13 21.986 0.019 . 1 . . . A 341 ALA CB . 25659 1 230 . 1 1 31 31 ALA N N 15 124.247 0.064 . 1 . . . A 341 ALA N . 25659 1 231 . 1 1 32 32 SER H H 1 8.111 0.005 . 1 . . . A 342 SER H . 25659 1 232 . 1 1 32 32 SER HA H 1 4.360 0.005 . 1 . . . A 342 SER HA . 25659 1 233 . 1 1 32 32 SER C C 13 178.248 0.000 . 1 . . . A 342 SER C . 25659 1 234 . 1 1 32 32 SER CA C 13 61.773 0.003 . 1 . . . A 342 SER CA . 25659 1 235 . 1 1 32 32 SER CB C 13 66.710 0.089 . 1 . . . A 342 SER CB . 25659 1 236 . 1 1 32 32 SER N N 15 113.900 0.028 . 1 . . . A 342 SER N . 25659 1 237 . 1 1 33 33 GLN H H 1 8.068 0.004 . 1 . . . A 343 GLN H . 25659 1 238 . 1 1 33 33 GLN HA H 1 4.606 0.015 . 1 . . . A 343 GLN HA . 25659 1 239 . 1 1 33 33 GLN HB2 H 1 3.251 0.000 . 2 . . . A 343 GLN HB2 . 25659 1 240 . 1 1 33 33 GLN C C 13 174.802 0.000 . 1 . . . A 343 GLN C . 25659 1 241 . 1 1 33 33 GLN CA C 13 56.627 0.009 . 1 . . . A 343 GLN CA . 25659 1 242 . 1 1 33 33 GLN CB C 13 32.227 0.160 . 1 . . . A 343 GLN CB . 25659 1 243 . 1 1 33 33 GLN N N 15 122.499 0.046 . 1 . . . A 343 GLN N . 25659 1 244 . 1 1 34 34 GLN H H 1 8.242 0.004 . 1 . . . A 344 GLN H . 25659 1 245 . 1 1 34 34 GLN HA H 1 4.284 0.005 . 1 . . . A 344 GLN HA . 25659 1 246 . 1 1 34 34 GLN HB2 H 1 2.320 0.008 . 2 . . . A 344 GLN HB2 . 25659 1 247 . 1 1 34 34 GLN C C 13 176.182 0.000 . 1 . . . A 344 GLN C . 25659 1 248 . 1 1 34 34 GLN CA C 13 58.819 0.219 . 1 . . . A 344 GLN CA . 25659 1 249 . 1 1 34 34 GLN CB C 13 35.260 0.083 . 1 . . . A 344 GLN CB . 25659 1 250 . 1 1 34 34 GLN N N 15 120.422 0.043 . 1 . . . A 344 GLN N . 25659 1 251 . 1 1 35 35 ASN H H 1 8.340 0.006 . 1 . . . A 345 ASN H . 25659 1 252 . 1 1 35 35 ASN HA H 1 4.641 0.014 . 1 . . . A 345 ASN HA . 25659 1 253 . 1 1 35 35 ASN HB2 H 1 2.842 0.024 . 2 . . . A 345 ASN HB2 . 25659 1 254 . 1 1 35 35 ASN HB3 H 1 2.759 0.018 . 2 . . . A 345 ASN HB3 . 25659 1 255 . 1 1 35 35 ASN C C 13 173.214 0.000 . 1 . . . A 345 ASN C . 25659 1 256 . 1 1 35 35 ASN CA C 13 56.133 0.109 . 1 . . . A 345 ASN CA . 25659 1 257 . 1 1 35 35 ASN CB C 13 41.774 0.110 . 1 . . . A 345 ASN CB . 25659 1 258 . 1 1 35 35 ASN N N 15 119.880 0.058 . 1 . . . A 345 ASN N . 25659 1 259 . 1 1 36 36 GLN H H 1 8.352 0.009 . 1 . . . A 346 GLN H . 25659 1 260 . 1 1 36 36 GLN HA H 1 4.284 0.006 . 1 . . . A 346 GLN HA . 25659 1 261 . 1 1 36 36 GLN C C 13 175.249 0.000 . 1 . . . A 346 GLN C . 25659 1 262 . 1 1 36 36 GLN CA C 13 59.103 0.236 . 1 . . . A 346 GLN CA . 25659 1 263 . 1 1 36 36 GLN CB C 13 32.401 0.119 . 1 . . . A 346 GLN CB . 25659 1 264 . 1 1 36 36 GLN CG C 13 36.883 0.000 . 1 . . . A 346 GLN CG . 25659 1 265 . 1 1 36 36 GLN N N 15 120.650 0.037 . 1 . . . A 346 GLN N . 25659 1 266 . 1 1 37 37 SER H H 1 8.352 0.006 . 1 . . . A 347 SER H . 25659 1 267 . 1 1 37 37 SER HA H 1 4.482 0.000 . 1 . . . A 347 SER HA . 25659 1 268 . 1 1 37 37 SER C C 13 175.982 0.000 . 1 . . . A 347 SER C . 25659 1 269 . 1 1 37 37 SER CA C 13 61.422 0.014 . 1 . . . A 347 SER CA . 25659 1 270 . 1 1 37 37 SER CB C 13 66.988 0.002 . 1 . . . A 347 SER CB . 25659 1 271 . 1 1 37 37 SER N N 15 116.805 0.039 . 1 . . . A 347 SER N . 25659 1 272 . 1 1 38 38 GLY H H 1 8.208 0.006 . 1 . . . A 348 GLY H . 25659 1 273 . 1 1 38 38 GLY HA2 H 1 4.103 0.006 . 2 . . . A 348 GLY HA2 . 25659 1 274 . 1 1 38 38 GLY HA3 H 1 3.754 0.000 . 2 . . . A 348 GLY HA3 . 25659 1 275 . 1 1 38 38 GLY C C 13 174.517 0.000 . 1 . . . A 348 GLY C . 25659 1 276 . 1 1 38 38 GLY CA C 13 47.586 0.042 . 1 . . . A 348 GLY CA . 25659 1 277 . 1 1 38 38 GLY N N 15 110.614 0.038 . 1 . . . A 348 GLY N . 25659 1 278 . 1 1 39 39 PRO CA C 13 66.296 0.205 . 1 . . . A 349 PRO CA . 25659 1 279 . 1 1 39 39 PRO CB C 13 35.169 0.092 . 1 . . . A 349 PRO CB . 25659 1 280 . 1 1 39 39 PRO CG C 13 30.315 0.000 . 1 . . . A 349 PRO CG . 25659 1 281 . 1 1 39 39 PRO CD C 13 52.811 0.000 . 1 . . . A 349 PRO CD . 25659 1 282 . 1 1 40 40 SER H H 1 8.473 0.007 . 1 . . . A 350 SER H . 25659 1 283 . 1 1 40 40 SER HA H 1 4.419 0.000 . 1 . . . A 350 SER HA . 25659 1 284 . 1 1 40 40 SER C C 13 177.459 0.000 . 1 . . . A 350 SER C . 25659 1 285 . 1 1 40 40 SER CA C 13 61.444 0.065 . 1 . . . A 350 SER CA . 25659 1 286 . 1 1 40 40 SER CB C 13 66.886 0.035 . 1 . . . A 350 SER CB . 25659 1 287 . 1 1 40 40 SER N N 15 116.010 0.039 . 1 . . . A 350 SER N . 25659 1 288 . 1 1 41 41 GLY H H 1 8.336 0.009 . 1 . . . A 351 GLY H . 25659 1 289 . 1 1 41 41 GLY HA2 H 1 3.945 0.002 . 2 . . . A 351 GLY HA2 . 25659 1 290 . 1 1 41 41 GLY C C 13 175.162 0.000 . 1 . . . A 351 GLY C . 25659 1 291 . 1 1 41 41 GLY CA C 13 48.268 0.098 . 1 . . . A 351 GLY CA . 25659 1 292 . 1 1 41 41 GLY N N 15 110.385 0.065 . 1 . . . A 351 GLY N . 25659 1 293 . 1 1 43 43 ASN CA C 13 56.343 0.033 . 1 . . . A 353 ASN CA . 25659 1 294 . 1 1 43 43 ASN CB C 13 41.666 0.057 . 1 . . . A 353 ASN CB . 25659 1 295 . 1 1 44 44 GLN H H 1 8.371 0.003 . 1 . . . A 354 GLN H . 25659 1 296 . 1 1 44 44 GLN HA H 1 4.290 0.000 . 1 . . . A 354 GLN HA . 25659 1 297 . 1 1 44 44 GLN C C 13 175.284 0.000 . 1 . . . A 354 GLN C . 25659 1 298 . 1 1 44 44 GLN CA C 13 59.104 0.034 . 1 . . . A 354 GLN CA . 25659 1 299 . 1 1 44 44 GLN CB C 13 32.391 0.110 . 1 . . . A 354 GLN CB . 25659 1 300 . 1 1 44 44 GLN CG C 13 36.851 0.000 . 1 . . . A 354 GLN CG . 25659 1 301 . 1 1 44 44 GLN N N 15 120.251 0.033 . 1 . . . A 354 GLN N . 25659 1 302 . 1 1 45 45 ASN H H 1 8.436 0.005 . 1 . . . A 355 ASN H . 25659 1 303 . 1 1 45 45 ASN HA H 1 4.671 0.000 . 1 . . . A 355 ASN HA . 25659 1 304 . 1 1 45 45 ASN C C 13 175.877 0.000 . 1 . . . A 355 ASN C . 25659 1 305 . 1 1 45 45 ASN CA C 13 56.462 0.028 . 1 . . . A 355 ASN CA . 25659 1 306 . 1 1 45 45 ASN CB C 13 41.778 0.064 . 1 . . . A 355 ASN CB . 25659 1 307 . 1 1 45 45 ASN N N 15 119.325 0.055 . 1 . . . A 355 ASN N . 25659 1 308 . 1 1 46 46 GLN H H 1 8.450 0.003 . 1 . . . A 356 GLN H . 25659 1 309 . 1 1 46 46 GLN HA H 1 4.678 0.017 . 1 . . . A 356 GLN HA . 25659 1 310 . 1 1 46 46 GLN C C 13 175.172 0.000 . 1 . . . A 356 GLN C . 25659 1 311 . 1 1 46 46 GLN CA C 13 59.180 0.028 . 1 . . . A 356 GLN CA . 25659 1 312 . 1 1 46 46 GLN CB C 13 32.285 0.153 . 1 . . . A 356 GLN CB . 25659 1 313 . 1 1 46 46 GLN CG C 13 36.859 0.000 . 1 . . . A 356 GLN CG . 25659 1 314 . 1 1 46 46 GLN N N 15 119.200 0.018 . 1 . . . A 356 GLN N . 25659 1 315 . 1 1 47 47 GLY H H 1 8.414 0.004 . 1 . . . A 357 GLY H . 25659 1 316 . 1 1 47 47 GLY HA2 H 1 3.915 0.004 . 2 . . . A 357 GLY HA2 . 25659 1 317 . 1 1 47 47 GLY C C 13 176.461 0.000 . 1 . . . A 357 GLY C . 25659 1 318 . 1 1 47 47 GLY CA C 13 48.300 0.084 . 1 . . . A 357 GLY CA . 25659 1 319 . 1 1 47 47 GLY N N 15 109.428 0.042 . 1 . . . A 357 GLY N . 25659 1 320 . 1 1 48 48 ASN H H 1 8.286 0.005 . 1 . . . A 358 ASN H . 25659 1 321 . 1 1 48 48 ASN HA H 1 4.698 0.009 . 1 . . . A 358 ASN HA . 25659 1 322 . 1 1 48 48 ASN HB2 H 1 2.803 0.000 . 2 . . . A 358 ASN HB2 . 25659 1 323 . 1 1 48 48 ASN HB3 H 1 2.755 0.016 . 2 . . . A 358 ASN HB3 . 25659 1 324 . 1 1 48 48 ASN C C 13 173.888 0.000 . 1 . . . A 358 ASN C . 25659 1 325 . 1 1 48 48 ASN CA C 13 56.157 0.205 . 1 . . . A 358 ASN CA . 25659 1 326 . 1 1 48 48 ASN CB C 13 41.813 0.026 . 1 . . . A 358 ASN CB . 25659 1 327 . 1 1 48 48 ASN N N 15 118.464 0.033 . 1 . . . A 358 ASN N . 25659 1 328 . 1 1 49 49 MET H H 1 8.335 0.005 . 1 . . . A 359 MET H . 25659 1 329 . 1 1 49 49 MET HA H 1 4.443 0.021 . 1 . . . A 359 MET HA . 25659 1 330 . 1 1 49 49 MET HB2 H 1 2.575 0.000 . 2 . . . A 359 MET HB2 . 25659 1 331 . 1 1 49 49 MET HB3 H 1 2.497 0.000 . 2 . . . A 359 MET HB3 . 25659 1 332 . 1 1 49 49 MET C C 13 175.249 0.000 . 1 . . . A 359 MET C . 25659 1 333 . 1 1 49 49 MET CA C 13 58.608 0.042 . 1 . . . A 359 MET CA . 25659 1 334 . 1 1 49 49 MET CB C 13 35.633 0.085 . 1 . . . A 359 MET CB . 25659 1 335 . 1 1 49 49 MET N N 15 120.935 0.044 . 1 . . . A 359 MET N . 25659 1 336 . 1 1 50 50 GLN H H 1 7.949 0.004 . 1 . . . A 360 GLN H . 25659 1 337 . 1 1 50 50 GLN HA H 1 4.125 0.005 . 1 . . . A 360 GLN HA . 25659 1 338 . 1 1 50 50 GLN HB2 H 1 2.073 0.000 . 2 . . . A 360 GLN HB2 . 25659 1 339 . 1 1 50 50 GLN HB3 H 1 1.888 0.000 . 2 . . . A 360 GLN HB3 . 25659 1 340 . 1 1 50 50 GLN HG2 H 1 2.368 0.000 . 2 . . . A 360 GLN HG2 . 25659 1 341 . 1 1 50 50 GLN HG3 H 1 2.258 0.000 . 2 . . . A 360 GLN HG3 . 25659 1 342 . 1 1 50 50 GLN C C 13 175.319 0.000 . 1 . . . A 360 GLN C . 25659 1 343 . 1 1 50 50 GLN CA C 13 60.441 0.001 . 1 . . . A 360 GLN CA . 25659 1 344 . 1 1 50 50 GLN CB C 13 33.382 0.000 . 1 . . . A 360 GLN CB . 25659 1 345 . 1 1 50 50 GLN N N 15 126.236 0.032 . 1 . . . A 360 GLN N . 25659 1 stop_ save_