data_50725 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50725 _Entry.Title ; backbone assignments of SARS-CoV-2 Nsp9 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-21 _Entry.Accession_date 2021-01-21 _Entry.Last_release_date 2021-01-22 _Entry.Original_release_date 2021-01-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'backbone assignments of SARS-CoV-2 Nsp9' _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 Serene El-Kamand . . . . 50725 2 Mar-Dean 'Du Plessis' . . . . 50725 3 Liza Cubeddu . . . . 50725 4 Roland Gamsjaeger . . . . 50725 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50725 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 172 50725 '15N chemical shifts' 80 50725 '1H chemical shifts' 80 50725 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-12-31 2021-01-21 update BMRB 'update entry citation' 50725 1 . . 2021-02-22 2021-01-21 original author 'original release' 50725 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50725 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34369011 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A distinct ssDNA/RNA binding interface in the Nsp9 protein from SARS-CoV-2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 90 _Citation.Journal_issue 1 _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 176 _Citation.Page_last 185 _Citation.Year 2022 _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 Serene El-Kamand S. . . . 50725 1 2 Mar-Dean 'Du Plessis' M. D. . . 50725 1 3 Natasha Breen N. . . . 50725 1 4 Lexie Johnson L. . . . 50725 1 5 Samuel Beard S. . . . 50725 1 6 Ann Kwan A. H. . . 50725 1 7 Derek Richard D. J. . . 50725 1 8 Liza Cubeddu L. . . . 50725 1 9 Roland Gamsjaeger R. . . . 50725 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50725 _Assembly.ID 1 _Assembly.Name Nsp9 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 Nsp9 1 $entity_1 . . yes native no no . . . 50725 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 50513 . . 'solution NMR' . 'same protein' 'different buffer conditions' 50725 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50725 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NNELSPVALRQMSCAAGTTQ TACTDDNALAYYNTTKGGRF VLALLSDLQDLKWARFPKSD GTGTIYTELEPPCRFVTDTP KGPKVKYLYFIKGLNNLNRG MVLGSLAATVRLQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'viral protein' 50725 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASN . 50725 1 2 . ASN . 50725 1 3 . GLU . 50725 1 4 . LEU . 50725 1 5 . SER . 50725 1 6 . PRO . 50725 1 7 . VAL . 50725 1 8 . ALA . 50725 1 9 . LEU . 50725 1 10 . ARG . 50725 1 11 . GLN . 50725 1 12 . MET . 50725 1 13 . SER . 50725 1 14 . CYS . 50725 1 15 . ALA . 50725 1 16 . ALA . 50725 1 17 . GLY . 50725 1 18 . THR . 50725 1 19 . THR . 50725 1 20 . GLN . 50725 1 21 . THR . 50725 1 22 . ALA . 50725 1 23 . CYS . 50725 1 24 . THR . 50725 1 25 . ASP . 50725 1 26 . ASP . 50725 1 27 . ASN . 50725 1 28 . ALA . 50725 1 29 . LEU . 50725 1 30 . ALA . 50725 1 31 . TYR . 50725 1 32 . TYR . 50725 1 33 . ASN . 50725 1 34 . THR . 50725 1 35 . THR . 50725 1 36 . LYS . 50725 1 37 . GLY . 50725 1 38 . GLY . 50725 1 39 . ARG . 50725 1 40 . PHE . 50725 1 41 . VAL . 50725 1 42 . LEU . 50725 1 43 . ALA . 50725 1 44 . LEU . 50725 1 45 . LEU . 50725 1 46 . SER . 50725 1 47 . ASP . 50725 1 48 . LEU . 50725 1 49 . GLN . 50725 1 50 . ASP . 50725 1 51 . LEU . 50725 1 52 . LYS . 50725 1 53 . TRP . 50725 1 54 . ALA . 50725 1 55 . ARG . 50725 1 56 . PHE . 50725 1 57 . PRO . 50725 1 58 . LYS . 50725 1 59 . SER . 50725 1 60 . ASP . 50725 1 61 . GLY . 50725 1 62 . THR . 50725 1 63 . GLY . 50725 1 64 . THR . 50725 1 65 . ILE . 50725 1 66 . TYR . 50725 1 67 . THR . 50725 1 68 . GLU . 50725 1 69 . LEU . 50725 1 70 . GLU . 50725 1 71 . PRO . 50725 1 72 . PRO . 50725 1 73 . CYS . 50725 1 74 . ARG . 50725 1 75 . PHE . 50725 1 76 . VAL . 50725 1 77 . THR . 50725 1 78 . ASP . 50725 1 79 . THR . 50725 1 80 . PRO . 50725 1 81 . LYS . 50725 1 82 . GLY . 50725 1 83 . PRO . 50725 1 84 . LYS . 50725 1 85 . VAL . 50725 1 86 . LYS . 50725 1 87 . TYR . 50725 1 88 . LEU . 50725 1 89 . TYR . 50725 1 90 . PHE . 50725 1 91 . ILE . 50725 1 92 . LYS . 50725 1 93 . GLY . 50725 1 94 . LEU . 50725 1 95 . ASN . 50725 1 96 . ASN . 50725 1 97 . LEU . 50725 1 98 . ASN . 50725 1 99 . ARG . 50725 1 100 . GLY . 50725 1 101 . MET . 50725 1 102 . VAL . 50725 1 103 . LEU . 50725 1 104 . GLY . 50725 1 105 . SER . 50725 1 106 . LEU . 50725 1 107 . ALA . 50725 1 108 . ALA . 50725 1 109 . THR . 50725 1 110 . VAL . 50725 1 111 . ARG . 50725 1 112 . LEU . 50725 1 113 . GLN . 50725 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 . ASN 1 1 50725 1 . ASN 2 2 50725 1 . GLU 3 3 50725 1 . LEU 4 4 50725 1 . SER 5 5 50725 1 . PRO 6 6 50725 1 . VAL 7 7 50725 1 . ALA 8 8 50725 1 . LEU 9 9 50725 1 . ARG 10 10 50725 1 . GLN 11 11 50725 1 . MET 12 12 50725 1 . SER 13 13 50725 1 . CYS 14 14 50725 1 . ALA 15 15 50725 1 . ALA 16 16 50725 1 . GLY 17 17 50725 1 . THR 18 18 50725 1 . THR 19 19 50725 1 . GLN 20 20 50725 1 . THR 21 21 50725 1 . ALA 22 22 50725 1 . CYS 23 23 50725 1 . THR 24 24 50725 1 . ASP 25 25 50725 1 . ASP 26 26 50725 1 . ASN 27 27 50725 1 . ALA 28 28 50725 1 . LEU 29 29 50725 1 . ALA 30 30 50725 1 . TYR 31 31 50725 1 . TYR 32 32 50725 1 . ASN 33 33 50725 1 . THR 34 34 50725 1 . THR 35 35 50725 1 . LYS 36 36 50725 1 . GLY 37 37 50725 1 . GLY 38 38 50725 1 . ARG 39 39 50725 1 . PHE 40 40 50725 1 . VAL 41 41 50725 1 . LEU 42 42 50725 1 . ALA 43 43 50725 1 . LEU 44 44 50725 1 . LEU 45 45 50725 1 . SER 46 46 50725 1 . ASP 47 47 50725 1 . LEU 48 48 50725 1 . GLN 49 49 50725 1 . ASP 50 50 50725 1 . LEU 51 51 50725 1 . LYS 52 52 50725 1 . TRP 53 53 50725 1 . ALA 54 54 50725 1 . ARG 55 55 50725 1 . PHE 56 56 50725 1 . PRO 57 57 50725 1 . LYS 58 58 50725 1 . SER 59 59 50725 1 . ASP 60 60 50725 1 . GLY 61 61 50725 1 . THR 62 62 50725 1 . GLY 63 63 50725 1 . THR 64 64 50725 1 . ILE 65 65 50725 1 . TYR 66 66 50725 1 . THR 67 67 50725 1 . GLU 68 68 50725 1 . LEU 69 69 50725 1 . GLU 70 70 50725 1 . PRO 71 71 50725 1 . PRO 72 72 50725 1 . CYS 73 73 50725 1 . ARG 74 74 50725 1 . PHE 75 75 50725 1 . VAL 76 76 50725 1 . THR 77 77 50725 1 . ASP 78 78 50725 1 . THR 79 79 50725 1 . PRO 80 80 50725 1 . LYS 81 81 50725 1 . GLY 82 82 50725 1 . PRO 83 83 50725 1 . LYS 84 84 50725 1 . VAL 85 85 50725 1 . LYS 86 86 50725 1 . TYR 87 87 50725 1 . LEU 88 88 50725 1 . TYR 89 89 50725 1 . PHE 90 90 50725 1 . ILE 91 91 50725 1 . LYS 92 92 50725 1 . GLY 93 93 50725 1 . LEU 94 94 50725 1 . ASN 95 95 50725 1 . ASN 96 96 50725 1 . LEU 97 97 50725 1 . ASN 98 98 50725 1 . ARG 99 99 50725 1 . GLY 100 100 50725 1 . MET 101 101 50725 1 . VAL 102 102 50725 1 . LEU 103 103 50725 1 . GLY 104 104 50725 1 . SER 105 105 50725 1 . LEU 106 106 50725 1 . ALA 107 107 50725 1 . ALA 108 108 50725 1 . THR 109 109 50725 1 . VAL 110 110 50725 1 . ARG 111 111 50725 1 . LEU 112 112 50725 1 . GLN 113 113 50725 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50725 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50725 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50725 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a(+) . . . 50725 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50725 _Sample.ID 1 _Sample.Name Nsp9_main _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nsp9 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.935 0.37 1.5 mM . . . . 50725 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 50725 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50725 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50725 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 50725 _Sample_condition_list.ID 1 _Sample_condition_list.Name Nsp9_main _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' 200 . mM 50725 1 pH 6 . pH 50725 1 pressure 1 . atm 50725 1 temperature 298 . K 50725 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50725 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50725 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50725 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50725 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Bruker_2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50725 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50725 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50725 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50725 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50725 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50725 1 6 '3D 15N-separated NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50725 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50725 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50725 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50725 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50725 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Nsp9 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50725 1 2 '3D CBCA(CO)NH' . . . 50725 1 3 '3D HNCO' . . . 50725 1 4 '3D HN(CA)CO' . . . 50725 1 5 '3D HNCACB' . . . 50725 1 6 '3D 15N-separated NOESY' . . . 50725 1 7 '2D 1H-15N HSQC' . . . 50725 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50725 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASN CA C 13 53.618 0.000 . 1 . 1 . . . 1 N CA . 50725 1 2 . 1 . 1 1 1 ASN CB C 13 38.861 0.000 . 1 . 1 . . . 1 N CB . 50725 1 3 . 1 . 1 2 2 ASN H H 1 8.471 0.001 . 1 . 5 . . . 2 N H . 50725 1 4 . 1 . 1 2 2 ASN CA C 13 53.542 0.043 . 1 . 3 . . . 2 N CA . 50725 1 5 . 1 . 1 2 2 ASN CB C 13 38.921 0.024 . 1 . 3 . . . 2 N CB . 50725 1 6 . 1 . 1 2 2 ASN N N 15 119.318 0.004 . 1 . 5 . . . 2 N N . 50725 1 7 . 1 . 1 3 3 GLU H H 1 8.344 0.001 . 1 . 7 . . . 3 E H . 50725 1 8 . 1 . 1 3 3 GLU CA C 13 56.940 0.000 . 1 . 1 . . . 3 E CA . 50725 1 9 . 1 . 1 3 3 GLU CB C 13 30.503 0.000 . 1 . 1 . . . 3 E CB . 50725 1 10 . 1 . 1 3 3 GLU N N 15 120.840 0.013 . 1 . 7 . . . 3 E N . 50725 1 11 . 1 . 1 7 7 VAL H H 1 7.969 0.012 . 1 . 2 . . . 7 V H . 50725 1 12 . 1 . 1 7 7 VAL CA C 13 60.919 0.000 . 1 . 1 . . . 7 V CA . 50725 1 13 . 1 . 1 7 7 VAL CB C 13 32.846 0.000 . 1 . 1 . . . 7 V CB . 50725 1 14 . 1 . 1 7 7 VAL N N 15 120.323 0.078 . 1 . 2 . . . 7 V N . 50725 1 15 . 1 . 1 8 8 ALA H H 1 8.281 0.007 . 1 . 6 . . . 8 A H . 50725 1 16 . 1 . 1 8 8 ALA CA C 13 52.415 0.023 . 1 . 2 . . . 8 A CA . 50725 1 17 . 1 . 1 8 8 ALA CB C 13 19.412 0.003 . 1 . 2 . . . 8 A CB . 50725 1 18 . 1 . 1 8 8 ALA N N 15 127.843 0.046 . 1 . 5 . . . 8 A N . 50725 1 19 . 1 . 1 9 9 LEU H H 1 8.285 0.005 . 1 . 4 . . . 9 L H . 50725 1 20 . 1 . 1 9 9 LEU N N 15 122.947 0.085 . 1 . 3 . . . 9 L N . 50725 1 21 . 1 . 1 10 10 ARG N N 15 123.055 0.000 . 1 . 0 . . . 10 R N . 50725 1 22 . 1 . 1 11 11 GLN CA C 13 53.582 0.000 . 1 . 1 . . . 11 Q CA . 50725 1 23 . 1 . 1 12 12 MET H H 1 9.088 0.004 . 1 . 8 . . . 12 M H . 50725 1 24 . 1 . 1 12 12 MET C C 13 173.883 0.000 . 1 . 1 . . . 12 M C . 50725 1 25 . 1 . 1 12 12 MET CA C 13 54.514 0.049 . 1 . 3 . . . 12 M CA . 50725 1 26 . 1 . 1 12 12 MET CB C 13 36.102 0.018 . 1 . 4 . . . 12 M CB . 50725 1 27 . 1 . 1 12 12 MET N N 15 118.661 0.063 . 1 . 6 . . . 12 M N . 50725 1 28 . 1 . 1 13 13 SER H H 1 8.927 0.003 . 1 . 8 . . . 13 S H . 50725 1 29 . 1 . 1 13 13 SER CA C 13 59.444 0.030 . 1 . 2 . . . 13 S CA . 50725 1 30 . 1 . 1 13 13 SER CB C 13 63.637 0.324 . 1 . 2 . . . 13 S CB . 50725 1 31 . 1 . 1 13 13 SER N N 15 119.486 0.032 . 1 . 8 . . . 13 S N . 50725 1 32 . 1 . 1 14 14 CYS H H 1 8.710 0.004 . 1 . 6 . . . 14 C H . 50725 1 33 . 1 . 1 14 14 CYS C C 13 170.383 0.000 . 1 . 1 . . . 14 C C . 50725 1 34 . 1 . 1 14 14 CYS CA C 13 57.057 0.022 . 1 . 3 . . . 14 C CA . 50725 1 35 . 1 . 1 14 14 CYS CB C 13 31.690 0.064 . 1 . 3 . . . 14 C CB . 50725 1 36 . 1 . 1 14 14 CYS N N 15 118.863 0.076 . 1 . 5 . . . 14 C N . 50725 1 37 . 1 . 1 15 15 ALA H H 1 7.810 0.006 . 1 . 11 . . . 15 A H . 50725 1 38 . 1 . 1 15 15 ALA CA C 13 51.076 0.000 . 1 . 1 . . . 15 A CA . 50725 1 39 . 1 . 1 15 15 ALA CB C 13 21.323 0.000 . 1 . 1 . . . 15 A CB . 50725 1 40 . 1 . 1 15 15 ALA N N 15 122.337 0.033 . 1 . 9 . . . 15 A N . 50725 1 41 . 1 . 1 16 16 ALA CB C 13 19.966 0.000 . 1 . 1 . . . 16 A CB . 50725 1 42 . 1 . 1 17 17 GLY H H 1 8.951 0.006 . 1 . 4 . . . 17 G H . 50725 1 43 . 1 . 1 17 17 GLY C C 13 174.452 0.000 . 1 . 1 . . . 17 G C . 50725 1 44 . 1 . 1 17 17 GLY CA C 13 45.886 0.093 . 1 . 4 . . . 17 G CA . 50725 1 45 . 1 . 1 17 17 GLY N N 15 107.515 0.052 . 1 . 4 . . . 17 G N . 50725 1 46 . 1 . 1 18 18 THR H H 1 9.358 0.003 . 1 . 7 . . . 18 T H . 50725 1 47 . 1 . 1 18 18 THR CA C 13 65.154 0.109 . 1 . 2 . . . 18 T CA . 50725 1 48 . 1 . 1 18 18 THR CB C 13 69.025 0.003 . 1 . 2 . . . 18 T CB . 50725 1 49 . 1 . 1 18 18 THR N N 15 116.356 0.030 . 1 . 6 . . . 18 T N . 50725 1 50 . 1 . 1 19 19 THR H H 1 7.253 0.004 . 1 . 6 . . . 19 T H . 50725 1 51 . 1 . 1 19 19 THR CA C 13 62.029 0.000 . 1 . 1 . . . 19 T CA . 50725 1 52 . 1 . 1 19 19 THR CB C 13 69.606 0.000 . 1 . 1 . . . 19 T CB . 50725 1 53 . 1 . 1 19 19 THR N N 15 108.511 0.068 . 1 . 6 . . . 19 T N . 50725 1 54 . 1 . 1 20 20 GLN H H 1 8.556 0.006 . 1 . 4 . . . 20 Q H . 50725 1 55 . 1 . 1 20 20 GLN CA C 13 59.859 0.038 . 1 . 2 . . . 20 Q CA . 50725 1 56 . 1 . 1 20 20 GLN CB C 13 27.105 0.073 . 1 . 3 . . . 20 Q CB . 50725 1 57 . 1 . 1 20 20 GLN N N 15 120.123 0.047 . 1 . 4 . . . 20 Q N . 50725 1 58 . 1 . 1 21 21 THR H H 1 7.521 0.008 . 1 . 10 . . . 21 T H . 50725 1 59 . 1 . 1 21 21 THR C C 13 174.610 0.000 . 1 . 1 . . . 21 T C . 50725 1 60 . 1 . 1 21 21 THR CA C 13 63.700 0.044 . 1 . 3 . . . 21 T CA . 50725 1 61 . 1 . 1 21 21 THR CB C 13 68.736 0.022 . 1 . 2 . . . 21 T CB . 50725 1 62 . 1 . 1 21 21 THR N N 15 108.257 0.032 . 1 . 8 . . . 21 T N . 50725 1 63 . 1 . 1 22 22 ALA H H 1 7.303 0.007 . 1 . 10 . . . 22 A H . 50725 1 64 . 1 . 1 22 22 ALA C C 13 177.135 0.041 . 1 . 2 . . . 22 A C . 50725 1 65 . 1 . 1 22 22 ALA CA C 13 51.665 0.054 . 1 . 3 . . . 22 A CA . 50725 1 66 . 1 . 1 22 22 ALA CB C 13 19.427 0.034 . 1 . 3 . . . 22 A CB . 50725 1 67 . 1 . 1 22 22 ALA N N 15 122.855 0.020 . 1 . 8 . . . 22 A N . 50725 1 68 . 1 . 1 23 23 CYS H H 1 7.368 0.003 . 1 . 9 . . . 23 C H . 50725 1 69 . 1 . 1 23 23 CYS C C 13 174.269 0.080 . 1 . 2 . . . 23 C C . 50725 1 70 . 1 . 1 23 23 CYS CA C 13 59.952 0.070 . 1 . 3 . . . 23 C CA . 50725 1 71 . 1 . 1 23 23 CYS CB C 13 27.107 0.065 . 1 . 3 . . . 23 C CB . 50725 1 72 . 1 . 1 23 23 CYS N N 15 118.280 0.020 . 1 . 9 . . . 23 C N . 50725 1 73 . 1 . 1 24 24 THR H H 1 8.414 0.003 . 1 . 8 . . . 24 T H . 50725 1 74 . 1 . 1 24 24 THR CA C 13 61.359 0.065 . 1 . 3 . . . 24 T CA . 50725 1 75 . 1 . 1 24 24 THR CB C 13 70.407 0.014 . 1 . 3 . . . 24 T CB . 50725 1 76 . 1 . 1 24 24 THR N N 15 118.332 0.025 . 1 . 8 . . . 24 T N . 50725 1 77 . 1 . 1 25 25 ASP H H 1 8.323 0.001 . 1 . 7 . . . 25 D H . 50725 1 78 . 1 . 1 25 25 ASP CA C 13 54.351 0.000 . 1 . 1 . . . 25 D CA . 50725 1 79 . 1 . 1 25 25 ASP CB C 13 42.502 0.000 . 1 . 1 . . . 25 D CB . 50725 1 80 . 1 . 1 25 25 ASP N N 15 122.725 0.026 . 1 . 7 . . . 25 D N . 50725 1 81 . 1 . 1 26 26 ASP CA C 13 55.606 0.056 . 1 . 2 . . . 26 D CA . 50725 1 82 . 1 . 1 26 26 ASP CB C 13 39.529 0.000 . 1 . 1 . . . 26 D CB . 50725 1 83 . 1 . 1 27 27 ASN H H 1 8.591 0.014 . 1 . 8 . . . 27 N H . 50725 1 84 . 1 . 1 27 27 ASN CA C 13 52.639 0.089 . 1 . 3 . . . 27 N CA . 50725 1 85 . 1 . 1 27 27 ASN CB C 13 38.777 0.132 . 1 . 3 . . . 27 N CB . 50725 1 86 . 1 . 1 27 27 ASN N N 15 120.856 0.048 . 1 . 6 . . . 27 N N . 50725 1 87 . 1 . 1 28 28 ALA H H 1 8.377 0.003 . 1 . 8 . . . 28 A H . 50725 1 88 . 1 . 1 28 28 ALA CA C 13 55.797 0.084 . 1 . 2 . . . 28 A CA . 50725 1 89 . 1 . 1 28 28 ALA CB C 13 22.279 0.045 . 1 . 3 . . . 28 A CB . 50725 1 90 . 1 . 1 28 28 ALA N N 15 121.655 0.046 . 1 . 8 . . . 28 A N . 50725 1 91 . 1 . 1 29 29 LEU H H 1 8.642 0.015 . 1 . 8 . . . 29 L H . 50725 1 92 . 1 . 1 29 29 LEU CA C 13 52.330 0.069 . 1 . 2 . . . 29 L CA . 50725 1 93 . 1 . 1 29 29 LEU CB C 13 45.297 0.047 . 1 . 2 . . . 29 L CB . 50725 1 94 . 1 . 1 29 29 LEU N N 15 121.197 0.041 . 1 . 6 . . . 29 L N . 50725 1 95 . 1 . 1 30 30 ALA H H 1 9.643 0.017 . 1 . 11 . . . 30 A H . 50725 1 96 . 1 . 1 30 30 ALA CA C 13 50.255 0.045 . 1 . 2 . . . 30 A CA . 50725 1 97 . 1 . 1 30 30 ALA CB C 13 18.392 0.000 . 1 . 1 . . . 30 A CB . 50725 1 98 . 1 . 1 30 30 ALA N N 15 125.761 0.089 . 1 . 8 . . . 30 A N . 50725 1 99 . 1 . 1 31 31 TYR H H 1 9.125 0.010 . 1 . 4 . . . 31 Y H . 50725 1 100 . 1 . 1 31 31 TYR CA C 13 57.204 0.057 . 1 . 2 . . . 31 Y CA . 50725 1 101 . 1 . 1 31 31 TYR N N 15 120.672 0.019 . 1 . 3 . . . 31 Y N . 50725 1 102 . 1 . 1 32 32 TYR H H 1 9.274 0.010 . 1 . 7 . . . 32 Y H . 50725 1 103 . 1 . 1 32 32 TYR CA C 13 55.547 0.076 . 1 . 3 . . . 32 Y CA . 50725 1 104 . 1 . 1 32 32 TYR N N 15 119.873 0.081 . 1 . 6 . . . 32 Y N . 50725 1 105 . 1 . 1 33 33 ASN H H 1 8.965 0.011 . 1 . 9 . . . 33 N H . 50725 1 106 . 1 . 1 33 33 ASN HD21 H 1 7.394 0.001 . 1 . 3 . . . 33 N HD21 . 50725 1 107 . 1 . 1 33 33 ASN HD22 H 1 6.777 0.002 . 1 . 3 . . . 33 N HD22 . 50725 1 108 . 1 . 1 33 33 ASN CA C 13 51.086 0.142 . 1 . 2 . . . 33 N CA . 50725 1 109 . 1 . 1 33 33 ASN CB C 13 41.855 0.074 . 1 . 2 . . . 33 N CB . 50725 1 110 . 1 . 1 33 33 ASN N N 15 118.067 0.057 . 1 . 6 . . . 33 N N . 50725 1 111 . 1 . 1 33 33 ASN ND2 N 15 109.843 0.023 . 1 . 6 . . . 33 N ND2 . 50725 1 112 . 1 . 1 34 34 THR H H 1 8.473 0.006 . 1 . 7 . . . 34 T H . 50725 1 113 . 1 . 1 34 34 THR CA C 13 62.272 0.130 . 1 . 3 . . . 34 T CA . 50725 1 114 . 1 . 1 34 34 THR CB C 13 69.750 0.106 . 1 . 2 . . . 34 T CB . 50725 1 115 . 1 . 1 34 34 THR N N 15 116.888 0.026 . 1 . 5 . . . 34 T N . 50725 1 116 . 1 . 1 35 35 THR H H 1 8.393 0.004 . 1 . 7 . . . 35 T H . 50725 1 117 . 1 . 1 35 35 THR CA C 13 60.848 0.000 . 1 . 1 . . . 35 T CA . 50725 1 118 . 1 . 1 35 35 THR CB C 13 71.499 0.000 . 1 . 1 . . . 35 T CB . 50725 1 119 . 1 . 1 35 35 THR N N 15 117.540 0.017 . 1 . 6 . . . 35 T N . 50725 1 120 . 1 . 1 37 37 GLY CA C 13 45.317 0.000 . 1 . 1 . . . 37 G CA . 50725 1 121 . 1 . 1 38 38 GLY H H 1 7.738 0.002 . 1 . 4 . . . 38 G H . 50725 1 122 . 1 . 1 38 38 GLY C C 13 172.504 0.000 . 1 . 1 . . . 38 G C . 50725 1 123 . 1 . 1 38 38 GLY CA C 13 44.664 0.044 . 1 . 3 . . . 38 G CA . 50725 1 124 . 1 . 1 38 38 GLY N N 15 108.872 0.020 . 1 . 4 . . . 38 G N . 50725 1 125 . 1 . 1 39 39 ARG H H 1 8.293 0.006 . 1 . 10 . . . 39 R H . 50725 1 126 . 1 . 1 39 39 ARG C C 13 175.023 0.000 . 1 . 1 . . . 39 R C . 50725 1 127 . 1 . 1 39 39 ARG CA C 13 56.318 0.000 . 1 . 1 . . . 39 R CA . 50725 1 128 . 1 . 1 39 39 ARG CB C 13 31.647 0.000 . 1 . 1 . . . 39 R CB . 50725 1 129 . 1 . 1 39 39 ARG N N 15 121.102 0.028 . 1 . 7 . . . 39 R N . 50725 1 130 . 1 . 1 40 40 PHE H H 1 9.079 0.004 . 1 . 3 . . . 40 F H . 50725 1 131 . 1 . 1 40 40 PHE N N 15 126.655 0.086 . 1 . 3 . . . 40 F N . 50725 1 132 . 1 . 1 41 41 VAL H H 1 8.143 0.005 . 1 . 3 . . . 41 V H . 50725 1 133 . 1 . 1 41 41 VAL CA C 13 63.211 0.000 . 1 . 1 . . . 41 V CA . 50725 1 134 . 1 . 1 41 41 VAL N N 15 127.074 0.104 . 1 . 2 . . . 41 V N . 50725 1 135 . 1 . 1 42 42 LEU H H 1 8.727 0.008 . 1 . 6 . . . 42 L H . 50725 1 136 . 1 . 1 42 42 LEU CA C 13 56.401 0.026 . 1 . 2 . . . 42 L CA . 50725 1 137 . 1 . 1 42 42 LEU CB C 13 42.124 0.000 . 1 . 1 . . . 42 L CB . 50725 1 138 . 1 . 1 42 42 LEU N N 15 123.780 0.046 . 1 . 3 . . . 42 L N . 50725 1 139 . 1 . 1 43 43 ALA H H 1 7.502 0.011 . 1 . 8 . . . 43 A H . 50725 1 140 . 1 . 1 43 43 ALA CA C 13 51.185 0.133 . 1 . 3 . . . 43 A CA . 50725 1 141 . 1 . 1 43 43 ALA CB C 13 24.319 0.031 . 1 . 2 . . . 43 A CB . 50725 1 142 . 1 . 1 43 43 ALA N N 15 115.015 0.030 . 1 . 6 . . . 43 A N . 50725 1 143 . 1 . 1 44 44 LEU H H 1 9.502 0.006 . 1 . 8 . . . 44 L H . 50725 1 144 . 1 . 1 44 44 LEU CA C 13 53.805 0.003 . 1 . 2 . . . 44 L CA . 50725 1 145 . 1 . 1 44 44 LEU CB C 13 42.284 0.000 . 1 . 1 . . . 44 L CB . 50725 1 146 . 1 . 1 44 44 LEU N N 15 120.641 0.025 . 1 . 7 . . . 44 L N . 50725 1 147 . 1 . 1 45 45 LEU H H 1 9.586 0.007 . 1 . 10 . . . 45 L H . 50725 1 148 . 1 . 1 45 45 LEU C C 13 177.092 0.000 . 1 . 1 . . . 45 L C . 50725 1 149 . 1 . 1 45 45 LEU CA C 13 53.462 0.074 . 1 . 2 . . . 45 L CA . 50725 1 150 . 1 . 1 45 45 LEU CB C 13 47.272 0.000 . 1 . 1 . . . 45 L CB . 50725 1 151 . 1 . 1 45 45 LEU N N 15 122.536 0.046 . 1 . 7 . . . 45 L N . 50725 1 152 . 1 . 1 46 46 SER H H 1 9.426 0.006 . 1 . 7 . . . 46 S H . 50725 1 153 . 1 . 1 46 46 SER CA C 13 56.968 0.036 . 1 . 2 . . . 46 S CA . 50725 1 154 . 1 . 1 46 46 SER CB C 13 66.048 0.133 . 1 . 3 . . . 46 S CB . 50725 1 155 . 1 . 1 46 46 SER N N 15 117.933 0.026 . 1 . 4 . . . 46 S N . 50725 1 156 . 1 . 1 47 47 ASP H H 1 8.945 0.002 . 1 . 5 . . . 47 D H . 50725 1 157 . 1 . 1 47 47 ASP CB C 13 41.390 0.000 . 1 . 1 . . . 47 D CB . 50725 1 158 . 1 . 1 47 47 ASP N N 15 124.207 0.039 . 1 . 5 . . . 47 D N . 50725 1 159 . 1 . 1 49 49 GLN CA C 13 57.192 0.000 . 1 . 1 . . . 49 Q CA . 50725 1 160 . 1 . 1 49 49 GLN CB C 13 25.929 0.000 . 1 . 1 . . . 49 Q CB . 50725 1 161 . 1 . 1 50 50 ASP H H 1 7.681 0.003 . 1 . 4 . . . 50 D H . 50725 1 162 . 1 . 1 50 50 ASP CA C 13 53.514 0.000 . 1 . 1 . . . 50 D CA . 50725 1 163 . 1 . 1 50 50 ASP CB C 13 40.200 0.054 . 1 . 2 . . . 50 D CB . 50725 1 164 . 1 . 1 50 50 ASP N N 15 116.261 0.021 . 1 . 4 . . . 50 D N . 50725 1 165 . 1 . 1 51 51 LEU H H 1 7.690 0.003 . 1 . 8 . . . 51 L H . 50725 1 166 . 1 . 1 51 51 LEU CA C 13 55.854 0.000 . 1 . 1 . . . 51 L CA . 50725 1 167 . 1 . 1 51 51 LEU CB C 13 41.126 0.000 . 1 . 1 . . . 51 L CB . 50725 1 168 . 1 . 1 51 51 LEU N N 15 117.310 0.067 . 1 . 6 . . . 51 L N . 50725 1 169 . 1 . 1 52 52 LYS CA C 13 56.716 0.000 . 1 . 1 . . . 52 K CA . 50725 1 170 . 1 . 1 52 52 LYS CB C 13 36.883 0.119 . 1 . 2 . . . 52 K CB . 50725 1 171 . 1 . 1 53 53 TRP H H 1 8.009 0.004 . 1 . 7 . . . 53 W H . 50725 1 172 . 1 . 1 53 53 TRP CA C 13 55.554 0.143 . 1 . 3 . . . 53 W CA . 50725 1 173 . 1 . 1 53 53 TRP CB C 13 34.870 0.032 . 1 . 3 . . . 53 W CB . 50725 1 174 . 1 . 1 53 53 TRP N N 15 117.561 0.035 . 1 . 6 . . . 53 W N . 50725 1 175 . 1 . 1 54 54 ALA H H 1 9.026 0.012 . 1 . 10 . . . 54 A H . 50725 1 176 . 1 . 1 54 54 ALA CA C 13 50.857 0.070 . 1 . 3 . . . 54 A CA . 50725 1 177 . 1 . 1 54 54 ALA CB C 13 24.371 0.085 . 1 . 3 . . . 54 A CB . 50725 1 178 . 1 . 1 54 54 ALA N N 15 120.924 0.048 . 1 . 7 . . . 54 A N . 50725 1 179 . 1 . 1 55 55 ARG H H 1 8.255 0.011 . 1 . 9 . . . 55 R H . 50725 1 180 . 1 . 1 55 55 ARG CA C 13 54.131 0.103 . 1 . 2 . . . 55 R CA . 50725 1 181 . 1 . 1 55 55 ARG CB C 13 33.809 0.000 . 1 . 1 . . . 55 R CB . 50725 1 182 . 1 . 1 55 55 ARG N N 15 121.293 0.077 . 1 . 8 . . . 55 R N . 50725 1 183 . 1 . 1 56 56 PHE H H 1 8.699 0.005 . 1 . 3 . . . 56 F H . 50725 1 184 . 1 . 1 56 56 PHE CB C 13 40.590 0.000 . 1 . 1 . . . 56 F CB . 50725 1 185 . 1 . 1 56 56 PHE N N 15 122.972 0.014 . 1 . 3 . . . 56 F N . 50725 1 186 . 1 . 1 58 58 LYS CA C 13 57.224 0.030 . 1 . 2 . . . 58 K CA . 50725 1 187 . 1 . 1 58 58 LYS CB C 13 33.618 0.088 . 1 . 2 . . . 58 K CB . 50725 1 188 . 1 . 1 59 59 SER H H 1 8.982 0.004 . 1 . 8 . . . 59 S H . 50725 1 189 . 1 . 1 59 59 SER C C 13 174.518 0.000 . 1 . 1 . . . 59 S C . 50725 1 190 . 1 . 1 59 59 SER CA C 13 61.173 0.056 . 1 . 2 . . . 59 S CA . 50725 1 191 . 1 . 1 59 59 SER CB C 13 63.079 0.053 . 1 . 3 . . . 59 S CB . 50725 1 192 . 1 . 1 59 59 SER N N 15 119.374 0.040 . 1 . 7 . . . 59 S N . 50725 1 193 . 1 . 1 60 60 ASP H H 1 7.762 0.002 . 1 . 10 . . . 60 D H . 50725 1 194 . 1 . 1 60 60 ASP C C 13 177.229 0.009 . 1 . 2 . . . 60 D C . 50725 1 195 . 1 . 1 60 60 ASP CA C 13 53.320 0.071 . 1 . 3 . . . 60 D CA . 50725 1 196 . 1 . 1 60 60 ASP CB C 13 40.677 0.044 . 1 . 2 . . . 60 D CB . 50725 1 197 . 1 . 1 60 60 ASP N N 15 118.372 0.014 . 1 . 10 . . . 60 D N . 50725 1 198 . 1 . 1 61 61 GLY H H 1 7.994 0.004 . 1 . 7 . . . 61 G H . 50725 1 199 . 1 . 1 61 61 GLY C C 13 175.617 0.000 . 1 . 1 . . . 61 G C . 50725 1 200 . 1 . 1 61 61 GLY CA C 13 46.055 0.006 . 1 . 3 . . . 61 G CA . 50725 1 201 . 1 . 1 61 61 GLY N N 15 106.690 0.021 . 1 . 6 . . . 61 G N . 50725 1 202 . 1 . 1 62 62 THR H H 1 8.010 0.001 . 1 . 7 . . . 62 T H . 50725 1 203 . 1 . 1 62 62 THR C C 13 174.807 0.065 . 1 . 3 . . . 62 T C . 50725 1 204 . 1 . 1 62 62 THR CA C 13 62.409 0.095 . 1 . 3 . . . 62 T CA . 50725 1 205 . 1 . 1 62 62 THR CB C 13 70.315 0.032 . 1 . 3 . . . 62 T CB . 50725 1 206 . 1 . 1 62 62 THR N N 15 110.363 0.014 . 1 . 7 . . . 62 T N . 50725 1 207 . 1 . 1 63 63 GLY H H 1 7.887 0.001 . 1 . 8 . . . 63 G H . 50725 1 208 . 1 . 1 63 63 GLY C C 13 172.873 0.078 . 1 . 2 . . . 63 G C . 50725 1 209 . 1 . 1 63 63 GLY CA C 13 45.148 0.009 . 1 . 3 . . . 63 G CA . 50725 1 210 . 1 . 1 63 63 GLY N N 15 108.270 0.015 . 1 . 8 . . . 63 G N . 50725 1 211 . 1 . 1 64 64 THR H H 1 8.496 0.002 . 1 . 8 . . . 64 T H . 50725 1 212 . 1 . 1 64 64 THR C C 13 177.327 0.000 . 1 . 1 . . . 64 T C . 50725 1 213 . 1 . 1 64 64 THR CA C 13 61.522 0.079 . 1 . 3 . . . 64 T CA . 50725 1 214 . 1 . 1 64 64 THR CB C 13 72.114 0.077 . 1 . 3 . . . 64 T CB . 50725 1 215 . 1 . 1 64 64 THR N N 15 115.514 0.039 . 1 . 8 . . . 64 T N . 50725 1 216 . 1 . 1 65 65 ILE H H 1 8.887 0.003 . 1 . 7 . . . 65 I H . 50725 1 217 . 1 . 1 65 65 ILE CA C 13 59.757 0.071 . 1 . 3 . . . 65 I CA . 50725 1 218 . 1 . 1 65 65 ILE CB C 13 41.465 0.058 . 1 . 3 . . . 65 I CB . 50725 1 219 . 1 . 1 65 65 ILE N N 15 123.023 0.012 . 1 . 7 . . . 65 I N . 50725 1 220 . 1 . 1 66 66 TYR H H 1 8.491 0.002 . 1 . 6 . . . 66 Y H . 50725 1 221 . 1 . 1 66 66 TYR CA C 13 57.118 0.059 . 1 . 2 . . . 66 Y CA . 50725 1 222 . 1 . 1 66 66 TYR N N 15 121.603 0.023 . 1 . 6 . . . 66 Y N . 50725 1 223 . 1 . 1 67 67 THR H H 1 9.461 0.009 . 1 . 5 . . . 67 T H . 50725 1 224 . 1 . 1 67 67 THR CA C 13 61.133 0.000 . 1 . 1 . . . 67 T CA . 50725 1 225 . 1 . 1 67 67 THR CB C 13 72.112 0.000 . 1 . 1 . . . 67 T CB . 50725 1 226 . 1 . 1 67 67 THR N N 15 118.034 0.073 . 1 . 4 . . . 67 T N . 50725 1 227 . 1 . 1 68 68 GLU H H 1 8.906 0.003 . 1 . 6 . . . 68 E H . 50725 1 228 . 1 . 1 68 68 GLU CA C 13 56.433 0.058 . 1 . 3 . . . 68 E CA . 50725 1 229 . 1 . 1 68 68 GLU CB C 13 30.701 0.000 . 1 . 1 . . . 68 E CB . 50725 1 230 . 1 . 1 68 68 GLU N N 15 129.810 0.075 . 1 . 5 . . . 68 E N . 50725 1 231 . 1 . 1 69 69 LEU H H 1 7.340 0.018 . 1 . 7 . . . 69 L H . 50725 1 232 . 1 . 1 69 69 LEU CA C 13 53.121 0.000 . 1 . 1 . . . 69 L CA . 50725 1 233 . 1 . 1 69 69 LEU CB C 13 43.687 0.000 . 1 . 1 . . . 69 L CB . 50725 1 234 . 1 . 1 69 69 LEU N N 15 121.913 0.037 . 1 . 6 . . . 69 L N . 50725 1 235 . 1 . 1 72 72 PRO CA C 13 62.423 0.091 . 1 . 2 . . . 72 P CA . 50725 1 236 . 1 . 1 72 72 PRO CB C 13 31.899 0.036 . 1 . 2 . . . 72 P CB . 50725 1 237 . 1 . 1 73 73 CYS H H 1 8.343 0.003 . 1 . 8 . . . 73 C H . 50725 1 238 . 1 . 1 73 73 CYS CA C 13 57.166 0.000 . 1 . 1 . . . 73 C CA . 50725 1 239 . 1 . 1 73 73 CYS CB C 13 28.267 0.000 . 1 . 1 . . . 73 C CB . 50725 1 240 . 1 . 1 73 73 CYS N N 15 121.727 0.031 . 1 . 7 . . . 73 C N . 50725 1 241 . 1 . 1 74 74 ARG H H 1 8.674 0.002 . 1 . 2 . . . 74 R H . 50725 1 242 . 1 . 1 74 74 ARG N N 15 125.796 0.073 . 1 . 2 . . . 74 R N . 50725 1 243 . 1 . 1 76 76 VAL H H 1 8.533 0.000 . 1 . 0 . . . 76 V H . 50725 1 244 . 1 . 1 76 76 VAL CA C 13 68.075 0.000 . 1 . 0 . . . 76 V CA . 50725 1 245 . 1 . 1 76 76 VAL N N 15 123.071 0.000 . 1 . 0 . . . 76 V N . 50725 1 246 . 1 . 1 77 77 THR CA C 13 65.378 0.000 . 1 . 1 . . . 77 T CA . 50725 1 247 . 1 . 1 77 77 THR CB C 13 72.777 0.000 . 1 . 1 . . . 77 T CB . 50725 1 248 . 1 . 1 78 78 ASP H H 1 8.550 0.006 . 1 . 7 . . . 78 D H . 50725 1 249 . 1 . 1 78 78 ASP C C 13 175.611 0.035 . 1 . 2 . . . 78 D C . 50725 1 250 . 1 . 1 78 78 ASP CA C 13 54.975 0.066 . 1 . 3 . . . 78 D CA . 50725 1 251 . 1 . 1 78 78 ASP CB C 13 42.193 0.056 . 1 . 3 . . . 78 D CB . 50725 1 252 . 1 . 1 78 78 ASP N N 15 124.255 0.043 . 1 . 5 . . . 78 D N . 50725 1 253 . 1 . 1 79 79 THR H H 1 7.564 0.007 . 1 . 11 . . . 79 T H . 50725 1 254 . 1 . 1 79 79 THR CA C 13 59.930 0.000 . 1 . 1 . . . 79 T CA . 50725 1 255 . 1 . 1 79 79 THR CB C 13 70.677 0.000 . 1 . 1 . . . 79 T CB . 50725 1 256 . 1 . 1 79 79 THR N N 15 114.576 0.030 . 1 . 9 . . . 79 T N . 50725 1 257 . 1 . 1 80 80 PRO C C 13 177.188 0.000 . 1 . 1 . . . 80 P C . 50725 1 258 . 1 . 1 80 80 PRO CA C 13 65.026 0.087 . 1 . 2 . . . 80 P CA . 50725 1 259 . 1 . 1 80 80 PRO CB C 13 32.344 0.000 . 1 . 1 . . . 80 P CB . 50725 1 260 . 1 . 1 81 81 LYS H H 1 7.658 0.002 . 1 . 8 . . . 81 K H . 50725 1 261 . 1 . 1 81 81 LYS C C 13 175.799 0.104 . 1 . 3 . . . 81 K C . 50725 1 262 . 1 . 1 81 81 LYS CA C 13 55.036 0.015 . 1 . 3 . . . 81 K CA . 50725 1 263 . 1 . 1 81 81 LYS CB C 13 32.606 0.056 . 1 . 3 . . . 81 K CB . 50725 1 264 . 1 . 1 81 81 LYS N N 15 114.241 0.021 . 1 . 8 . . . 81 K N . 50725 1 265 . 1 . 1 82 82 GLY H H 1 7.748 0.003 . 1 . 8 . . . 82 G H . 50725 1 266 . 1 . 1 82 82 GLY CA C 13 44.144 0.000 . 1 . 1 . . . 82 G CA . 50725 1 267 . 1 . 1 82 82 GLY N N 15 109.608 0.021 . 1 . 8 . . . 82 G N . 50725 1 268 . 1 . 1 83 83 PRO CA C 13 63.252 0.065 . 1 . 2 . . . 83 P CA . 50725 1 269 . 1 . 1 83 83 PRO CB C 13 32.280 0.000 . 1 . 1 . . . 83 P CB . 50725 1 270 . 1 . 1 84 84 LYS H H 1 8.956 0.007 . 1 . 7 . . . 84 K H . 50725 1 271 . 1 . 1 84 84 LYS CA C 13 54.304 0.060 . 1 . 3 . . . 84 K CA . 50725 1 272 . 1 . 1 84 84 LYS CB C 13 35.507 0.098 . 1 . 3 . . . 84 K CB . 50725 1 273 . 1 . 1 84 84 LYS N N 15 123.799 0.040 . 1 . 7 . . . 84 K N . 50725 1 274 . 1 . 1 85 85 VAL H H 1 8.662 0.002 . 1 . 6 . . . 85 V H . 50725 1 275 . 1 . 1 85 85 VAL CA C 13 62.894 0.000 . 1 . 1 . . . 85 V CA . 50725 1 276 . 1 . 1 85 85 VAL N N 15 126.708 0.042 . 1 . 6 . . . 85 V N . 50725 1 277 . 1 . 1 88 88 LEU H H 1 8.793 0.008 . 1 . 3 . . . 88 L H . 50725 1 278 . 1 . 1 88 88 LEU CA C 13 52.977 0.047 . 1 . 3 . . . 88 L CA . 50725 1 279 . 1 . 1 88 88 LEU CB C 13 44.798 0.065 . 1 . 3 . . . 88 L CB . 50725 1 280 . 1 . 1 88 88 LEU N N 15 125.161 0.003 . 1 . 3 . . . 88 L N . 50725 1 281 . 1 . 1 89 89 TYR H H 1 9.888 0.009 . 1 . 6 . . . 89 Y H . 50725 1 282 . 1 . 1 89 89 TYR CA C 13 56.882 0.034 . 1 . 2 . . . 89 Y CA . 50725 1 283 . 1 . 1 89 89 TYR CB C 13 38.662 0.000 . 1 . 1 . . . 89 Y CB . 50725 1 284 . 1 . 1 89 89 TYR N N 15 127.461 0.031 . 1 . 6 . . . 89 Y N . 50725 1 285 . 1 . 1 90 90 PHE H H 1 8.981 0.021 . 1 . 4 . . . 90 F H . 50725 1 286 . 1 . 1 90 90 PHE CA C 13 57.574 0.000 . 1 . 1 . . . 90 F CA . 50725 1 287 . 1 . 1 90 90 PHE N N 15 124.172 0.032 . 1 . 3 . . . 90 F N . 50725 1 288 . 1 . 1 91 91 ILE H H 1 7.482 0.001 . 1 . 3 . . . 91 I H . 50725 1 289 . 1 . 1 91 91 ILE CA C 13 60.752 0.076 . 1 . 3 . . . 91 I CA . 50725 1 290 . 1 . 1 91 91 ILE CB C 13 38.399 0.000 . 1 . 1 . . . 91 I CB . 50725 1 291 . 1 . 1 91 91 ILE N N 15 119.239 0.048 . 1 . 3 . . . 91 I N . 50725 1 292 . 1 . 1 92 92 LYS H H 1 8.859 0.003 . 1 . 6 . . . 92 K H . 50725 1 293 . 1 . 1 92 92 LYS CA C 13 58.359 0.072 . 1 . 3 . . . 92 K CA . 50725 1 294 . 1 . 1 92 92 LYS CB C 13 31.646 0.040 . 1 . 3 . . . 92 K CB . 50725 1 295 . 1 . 1 92 92 LYS N N 15 121.938 0.047 . 1 . 6 . . . 92 K N . 50725 1 296 . 1 . 1 93 93 GLY H H 1 8.399 0.001 . 1 . 6 . . . 93 G H . 50725 1 297 . 1 . 1 93 93 GLY CA C 13 45.272 0.005 . 1 . 3 . . . 93 G CA . 50725 1 298 . 1 . 1 93 93 GLY N N 15 106.848 0.017 . 1 . 6 . . . 93 G N . 50725 1 299 . 1 . 1 94 94 LEU H H 1 8.169 0.004 . 1 . 5 . . . 94 L H . 50725 1 300 . 1 . 1 94 94 LEU CA C 13 55.279 0.070 . 1 . 3 . . . 94 L CA . 50725 1 301 . 1 . 1 94 94 LEU CB C 13 42.691 0.099 . 1 . 2 . . . 94 L CB . 50725 1 302 . 1 . 1 94 94 LEU N N 15 122.295 0.094 . 1 . 5 . . . 94 L N . 50725 1 303 . 1 . 1 95 95 ASN H H 1 7.979 0.002 . 1 . 6 . . . 95 N H . 50725 1 304 . 1 . 1 95 95 ASN CA C 13 57.407 0.000 . 1 . 1 . . . 95 N CA . 50725 1 305 . 1 . 1 95 95 ASN CB C 13 35.357 0.000 . 1 . 1 . . . 95 N CB . 50725 1 306 . 1 . 1 95 95 ASN N N 15 125.611 0.025 . 1 . 6 . . . 95 N N . 50725 1 307 . 1 . 1 98 98 ASN CA C 13 53.644 0.000 . 1 . 1 . . . 98 N CA . 50725 1 308 . 1 . 1 98 98 ASN CB C 13 39.961 0.000 . 1 . 1 . . . 98 N CB . 50725 1 309 . 1 . 1 99 99 ARG H H 1 8.105 0.010 . 1 . 6 . . . 99 R H . 50725 1 310 . 1 . 1 99 99 ARG CA C 13 58.550 0.079 . 1 . 2 . . . 99 R CA . 50725 1 311 . 1 . 1 99 99 ARG CB C 13 32.441 0.017 . 1 . 2 . . . 99 R CB . 50725 1 312 . 1 . 1 99 99 ARG N N 15 123.325 0.052 . 1 . 5 . . . 99 R N . 50725 1 313 . 1 . 1 100 100 GLY H H 1 9.163 0.002 . 1 . 5 . . . 100 G H . 50725 1 314 . 1 . 1 100 100 GLY CA C 13 45.240 0.038 . 1 . 2 . . . 100 G CA . 50725 1 315 . 1 . 1 100 100 GLY N N 15 114.214 0.035 . 1 . 4 . . . 100 G N . 50725 1 316 . 1 . 1 101 101 MET H H 1 7.712 0.006 . 1 . 5 . . . 101 M H . 50725 1 317 . 1 . 1 101 101 MET CA C 13 55.933 0.000 . 1 . 1 . . . 101 M CA . 50725 1 318 . 1 . 1 101 101 MET N N 15 122.563 0.006 . 1 . 4 . . . 101 M N . 50725 1 319 . 1 . 1 102 102 VAL H H 1 8.930 0.007 . 1 . 2 . . . 102 V H . 50725 1 320 . 1 . 1 102 102 VAL N N 15 125.944 0.099 . 1 . 2 . . . 102 V N . 50725 1 321 . 1 . 1 109 109 THR CA C 13 62.500 0.000 . 1 . 1 . . . 109 T CA . 50725 1 322 . 1 . 1 109 109 THR CB C 13 68.918 0.060 . 1 . 2 . . . 109 T CB . 50725 1 323 . 1 . 1 110 110 VAL H H 1 7.943 0.004 . 1 . 6 . . . 110 V H . 50725 1 324 . 1 . 1 110 110 VAL CA C 13 64.104 0.013 . 1 . 2 . . . 110 V CA . 50725 1 325 . 1 . 1 110 110 VAL CB C 13 28.915 0.000 . 1 . 1 . . . 110 V CB . 50725 1 326 . 1 . 1 110 110 VAL N N 15 121.271 0.007 . 1 . 6 . . . 110 V N . 50725 1 327 . 1 . 1 111 111 ARG H H 1 8.325 0.002 . 1 . 3 . . . 111 R H . 50725 1 328 . 1 . 1 111 111 ARG CA C 13 55.570 0.044 . 1 . 3 . . . 111 R CA . 50725 1 329 . 1 . 1 111 111 ARG CB C 13 30.556 0.000 . 1 . 1 . . . 111 R CB . 50725 1 330 . 1 . 1 111 111 ARG N N 15 123.516 0.062 . 1 . 3 . . . 111 R N . 50725 1 331 . 1 . 1 112 112 LEU H H 1 8.378 0.003 . 1 . 4 . . . 112 L H . 50725 1 332 . 1 . 1 112 112 LEU N N 15 125.021 0.031 . 1 . 4 . . . 112 L N . 50725 1 stop_ save_