data_50622 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50622 _Entry.Title ; nsp9 viral protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-08 _Entry.Accession_date 2020-12-08 _Entry.Last_release_date 2020-12-16 _Entry.Original_release_date 2020-12-16 _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 'NMR assignment of nsp9 viral protein (low concentration sample 180 uM)' _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 Erika Dudas . E.F.D. . . 50622 2 Rita Puglisi . R.P. . . 50622 3 Annalisa Pastore . A.P. . 0000-0002-3047-654X 50622 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . Covid19-NMR . 50622 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50622 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 50622 '15N chemical shifts' 80 50622 '1H chemical shifts' 80 50622 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 . . 2021-11-29 2020-12-08 update BMRB 'update entry citation' 50622 1 . . 2021-05-28 2020-12-08 original author 'original release' 50622 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50621 'SARS-CoV-2 protein nsp9 2B' 50622 BMRB 6501 'SARS-CoV protein Nsp9' 50622 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50622 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33755914 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone chemical shift spectral assignments of SARS coronavirus-2 non-structural protein nsp9. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 15 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 235 _Citation.Page_last 241 _Citation.Year 2021 _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 Erika Dudas E. F. . . 50622 1 2 Rita Puglisi R. . . . 50622 1 3 'Sophie Marianne' Korn S. M. . . 50622 1 4 Caterina Alfano C. . . . 50622 1 5 'Maria Laura' Bellone M. L. . . 50622 1 6 'Fabrizio Dal' Piaz F. D. . . 50622 1 7 Geoff Kelly G. . . . 50622 1 8 Elisa Monaca E. . . . 50622 1 9 Andreas Schlundt A. . . . 50622 1 10 Harald Schwalbe H. . . . 50622 1 11 Annalisa Pastore A. . . . 50622 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'coronavirus, Covid-19 NMR, protein, SARS-CoV-2, solution NMR, structure' 50622 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50622 _Assembly.ID 1 _Assembly.Name 'SARS-CoV-2 protein nsp9' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 12694.58 _Assembly.Enzyme_commission_number . _Assembly.Details dimer _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, chain 1' 1 $entity_1 . . yes native no no . . . 50622 1 2 'nsp9, chain 2' 1 $entity_1 . . yes native no no . . . 50622 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; It forms discrete foci in the perinuclear region of infected cells and colocalizes with other components of the viral replication complex. ; 50622 1 'Nsp9 is encoded in ORF1a and is a replicase that has been shown to be essential for viral replication.' 50622 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50622 _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 ; GAMGNNELSPVALRQMSCAA GTTQTACTDDNALAYYNTTK GGRFVLALLSDLQDLKWARF PKSDGTGTIYTELEPPCRFV TDTPKGPKVKYLYFIKGLNN LNRGMVLGSLAATVRLQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'numbering of residue 1 starts at the first asparagine.' _Entity.Polymer_author_seq_details GAMGNNELSPVALRQMSCAAGTTQTACTDDNALAYYNTTKGGRFVLALLSDLQDLKWARFPKSDGTGTIYTELEPPCRFVTDTPKGPKVKYLYFIKGLNNLNRGMVLGSLAATVRLQ _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 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 'RNA binding protein in coronavirus' 50622 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 -3 GLY . 50622 1 2 -2 ALA . 50622 1 3 -1 MET . 50622 1 4 0 GLY . 50622 1 5 1 ASN . 50622 1 6 2 ASN . 50622 1 7 3 GLU . 50622 1 8 4 LEU . 50622 1 9 5 SER . 50622 1 10 6 PRO . 50622 1 11 7 VAL . 50622 1 12 8 ALA . 50622 1 13 9 LEU . 50622 1 14 10 ARG . 50622 1 15 11 GLN . 50622 1 16 12 MET . 50622 1 17 13 SER . 50622 1 18 14 CYS . 50622 1 19 15 ALA . 50622 1 20 16 ALA . 50622 1 21 17 GLY . 50622 1 22 18 THR . 50622 1 23 19 THR . 50622 1 24 20 GLN . 50622 1 25 21 THR . 50622 1 26 22 ALA . 50622 1 27 23 CYS . 50622 1 28 24 THR . 50622 1 29 25 ASP . 50622 1 30 26 ASP . 50622 1 31 27 ASN . 50622 1 32 28 ALA . 50622 1 33 29 LEU . 50622 1 34 30 ALA . 50622 1 35 31 TYR . 50622 1 36 32 TYR . 50622 1 37 33 ASN . 50622 1 38 34 THR . 50622 1 39 35 THR . 50622 1 40 36 LYS . 50622 1 41 37 GLY . 50622 1 42 38 GLY . 50622 1 43 39 ARG . 50622 1 44 40 PHE . 50622 1 45 41 VAL . 50622 1 46 42 LEU . 50622 1 47 43 ALA . 50622 1 48 44 LEU . 50622 1 49 45 LEU . 50622 1 50 46 SER . 50622 1 51 47 ASP . 50622 1 52 48 LEU . 50622 1 53 49 GLN . 50622 1 54 50 ASP . 50622 1 55 51 LEU . 50622 1 56 52 LYS . 50622 1 57 53 TRP . 50622 1 58 54 ALA . 50622 1 59 55 ARG . 50622 1 60 56 PHE . 50622 1 61 57 PRO . 50622 1 62 58 LYS . 50622 1 63 59 SER . 50622 1 64 60 ASP . 50622 1 65 61 GLY . 50622 1 66 62 THR . 50622 1 67 63 GLY . 50622 1 68 64 THR . 50622 1 69 65 ILE . 50622 1 70 66 TYR . 50622 1 71 67 THR . 50622 1 72 68 GLU . 50622 1 73 69 LEU . 50622 1 74 70 GLU . 50622 1 75 71 PRO . 50622 1 76 72 PRO . 50622 1 77 73 CYS . 50622 1 78 74 ARG . 50622 1 79 75 PHE . 50622 1 80 76 VAL . 50622 1 81 77 THR . 50622 1 82 78 ASP . 50622 1 83 79 THR . 50622 1 84 80 PRO . 50622 1 85 81 LYS . 50622 1 86 82 GLY . 50622 1 87 83 PRO . 50622 1 88 84 LYS . 50622 1 89 85 VAL . 50622 1 90 86 LYS . 50622 1 91 87 TYR . 50622 1 92 88 LEU . 50622 1 93 89 TYR . 50622 1 94 90 PHE . 50622 1 95 91 ILE . 50622 1 96 92 LYS . 50622 1 97 93 GLY . 50622 1 98 94 LEU . 50622 1 99 95 ASN . 50622 1 100 96 ASN . 50622 1 101 97 LEU . 50622 1 102 98 ASN . 50622 1 103 99 ARG . 50622 1 104 100 GLY . 50622 1 105 101 MET . 50622 1 106 102 VAL . 50622 1 107 103 LEU . 50622 1 108 104 GLY . 50622 1 109 105 SER . 50622 1 110 106 LEU . 50622 1 111 107 ALA . 50622 1 112 108 ALA . 50622 1 113 109 THR . 50622 1 114 110 VAL . 50622 1 115 111 ARG . 50622 1 116 112 LEU . 50622 1 117 113 GLN . 50622 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50622 1 . ALA 2 2 50622 1 . MET 3 3 50622 1 . GLY 4 4 50622 1 . ASN 5 5 50622 1 . ASN 6 6 50622 1 . GLU 7 7 50622 1 . LEU 8 8 50622 1 . SER 9 9 50622 1 . PRO 10 10 50622 1 . VAL 11 11 50622 1 . ALA 12 12 50622 1 . LEU 13 13 50622 1 . ARG 14 14 50622 1 . GLN 15 15 50622 1 . MET 16 16 50622 1 . SER 17 17 50622 1 . CYS 18 18 50622 1 . ALA 19 19 50622 1 . ALA 20 20 50622 1 . GLY 21 21 50622 1 . THR 22 22 50622 1 . THR 23 23 50622 1 . GLN 24 24 50622 1 . THR 25 25 50622 1 . ALA 26 26 50622 1 . CYS 27 27 50622 1 . THR 28 28 50622 1 . ASP 29 29 50622 1 . ASP 30 30 50622 1 . ASN 31 31 50622 1 . ALA 32 32 50622 1 . LEU 33 33 50622 1 . ALA 34 34 50622 1 . TYR 35 35 50622 1 . TYR 36 36 50622 1 . ASN 37 37 50622 1 . THR 38 38 50622 1 . THR 39 39 50622 1 . LYS 40 40 50622 1 . GLY 41 41 50622 1 . GLY 42 42 50622 1 . ARG 43 43 50622 1 . PHE 44 44 50622 1 . VAL 45 45 50622 1 . LEU 46 46 50622 1 . ALA 47 47 50622 1 . LEU 48 48 50622 1 . LEU 49 49 50622 1 . SER 50 50 50622 1 . ASP 51 51 50622 1 . LEU 52 52 50622 1 . GLN 53 53 50622 1 . ASP 54 54 50622 1 . LEU 55 55 50622 1 . LYS 56 56 50622 1 . TRP 57 57 50622 1 . ALA 58 58 50622 1 . ARG 59 59 50622 1 . PHE 60 60 50622 1 . PRO 61 61 50622 1 . LYS 62 62 50622 1 . SER 63 63 50622 1 . ASP 64 64 50622 1 . GLY 65 65 50622 1 . THR 66 66 50622 1 . GLY 67 67 50622 1 . THR 68 68 50622 1 . ILE 69 69 50622 1 . TYR 70 70 50622 1 . THR 71 71 50622 1 . GLU 72 72 50622 1 . LEU 73 73 50622 1 . GLU 74 74 50622 1 . PRO 75 75 50622 1 . PRO 76 76 50622 1 . CYS 77 77 50622 1 . ARG 78 78 50622 1 . PHE 79 79 50622 1 . VAL 80 80 50622 1 . THR 81 81 50622 1 . ASP 82 82 50622 1 . THR 83 83 50622 1 . PRO 84 84 50622 1 . LYS 85 85 50622 1 . GLY 86 86 50622 1 . PRO 87 87 50622 1 . LYS 88 88 50622 1 . VAL 89 89 50622 1 . LYS 90 90 50622 1 . TYR 91 91 50622 1 . LEU 92 92 50622 1 . TYR 93 93 50622 1 . PHE 94 94 50622 1 . ILE 95 95 50622 1 . LYS 96 96 50622 1 . GLY 97 97 50622 1 . LEU 98 98 50622 1 . ASN 99 99 50622 1 . ASN 100 100 50622 1 . LEU 101 101 50622 1 . ASN 102 102 50622 1 . ARG 103 103 50622 1 . GLY 104 104 50622 1 . MET 105 105 50622 1 . VAL 106 106 50622 1 . LEU 107 107 50622 1 . GLY 108 108 50622 1 . SER 109 109 50622 1 . LEU 110 110 50622 1 . ALA 111 111 50622 1 . ALA 112 112 50622 1 . THR 113 113 50622 1 . VAL 114 114 50622 1 . ARG 115 115 50622 1 . LEU 116 116 50622 1 . GLN 117 117 50622 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 50622 _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 . . . . . . . . . . . . 50622 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 50622 _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 BL21(DE3) . . plasmid . . pKM263 . . . 50622 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50622 _Sample.ID 1 _Sample.Name 'SARS-CoV-2 nsp9' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'SARS-CoV-2 nsp9 A' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 180 . . uM . . . . 50622 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 50622 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50622 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 50622 1 5 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 50622 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 50622 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details 'The sample was in 25 mM sodium phosphate buffer at pH 7.0, 150 mM NaCl, 2 mM TCEP, 0.02 % NaN3.' 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' 150 . mM 50622 1 pH 6.8 . pH 50622 1 pressure 1 . atm 50622 1 temperature 298 . K 50622 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50622 _Software.ID 1 _Software.Type . _Software.Name 'CcpNMR, Topspin (Bruker), NMRPipe, SMILE' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50622 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 50622 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 50622 _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' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50622 1 2 '3D HNCO' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50622 1 3 '3D HNCA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50622 1 4 '3D HN(CO)CA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50622 1 5 HNCACB yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50622 1 6 NOESY-HSQC yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50622 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 3 '3D HNCA' 26.HNCA_2A.zip . 'NMR experiment directory' . . 50622 1 3 '3D HNCA' 28.HSQC_2A.zip . 'NMR experiment directory' . . 50622 1 5 HNCACB HNCACB_2A.zip . 'NMR experiment directory' . . 50622 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50622 _Computing_platform.ID 1 _Computing_platform.Name computing_platform_1 _Computing_platform.Reference_ID . _Computing_platform.Site 'The Crick Institute' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 50622 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Backbone atoms' _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 water protons . . . . ppm 4.75 na indirect . . . . . . 50622 1 H 1 water protons . . . . ppm 4.75 na direct 1 . . . . . 50622 1 N 15 water protons . . . . ppm 4.75 na indirect . . . . . . 50622 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 50622 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Nsp9_2A_final_pathways _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' . . . 50622 1 2 '3D HNCO' . . . 50622 1 3 '3D HNCA' . . . 50622 1 4 '3D HN(CO)CA' . . . 50622 1 5 HNCACB . . . 50622 1 6 NOESY-HSQC . . . 50622 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 . . 50622 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 2 2 ALA C C 13 177.8768849 0.003286516116 . 1 . . . . A -2 ALA C . 50622 1 2 . 1 . 1 2 2 ALA CA C 13 52.89051997 0.2073700616 . 1 . . . . A -2 ALA CA . 50622 1 3 . 1 . 1 2 2 ALA CB C 13 19.56058997 0 . 1 . . . . A -2 ALA CB . 50622 1 4 . 1 . 1 3 3 MET H H 1 8.534133145 0.004701378302 . 1 . . . . A -1 MET H . 50622 1 5 . 1 . 1 3 3 MET C C 13 176.6755808 0.01534584271 . 1 . . . . A -1 MET C . 50622 1 6 . 1 . 1 3 3 MET CA C 13 55.6103365 0.05752980896 . 1 . . . . A -1 MET CA . 50622 1 7 . 1 . 1 3 3 MET CB C 13 32.86462006 0 . 1 . . . . A -1 MET CB . 50622 1 8 . 1 . 1 3 3 MET N N 15 119.4398125 0.08316975245 . 1 . . . . A -1 MET N . 50622 1 9 . 1 . 1 4 4 GLY H H 1 8.405370738 0.003057428192 . 1 . . . . A 0 GLY H . 50622 1 10 . 1 . 1 4 4 GLY C C 13 173.846922 0 . 1 . . . . A 0 GLY C . 50622 1 11 . 1 . 1 4 4 GLY CA C 13 45.30920094 0.04820762104 . 1 . . . . A 0 GLY CA . 50622 1 12 . 1 . 1 4 4 GLY N N 15 110.0111755 0.0146405718 . 1 . . . . A 0 GLY N . 50622 1 13 . 1 . 1 5 5 ASN H H 1 8.39641941 0.003665596476 . 1 . . . . A 1 ASN H . 50622 1 14 . 1 . 1 5 5 ASN C C 13 175.1349664 0 . 1 . . . . A 1 ASN C . 50622 1 15 . 1 . 1 5 5 ASN CA C 13 53.34322164 0.08917233422 . 1 . . . . A 1 ASN CA . 50622 1 16 . 1 . 1 5 5 ASN CB C 13 38.96111826 0 . 1 . . . . A 1 ASN CB . 50622 1 17 . 1 . 1 5 5 ASN N N 15 118.7929429 0.01547402823 . 1 . . . . A 1 ASN N . 50622 1 18 . 1 . 1 6 6 ASN H H 1 8.52201336 0.007445834456 . 1 . . . . A 2 ASN H . 50622 1 19 . 1 . 1 6 6 ASN C C 13 175.0137635 0.01457308459 . 1 . . . . A 2 ASN C . 50622 1 20 . 1 . 1 6 6 ASN CA C 13 53.43267245 0.05647967336 . 1 . . . . A 2 ASN CA . 50622 1 21 . 1 . 1 6 6 ASN CB C 13 38.94758612 0 . 1 . . . . A 2 ASN CB . 50622 1 22 . 1 . 1 6 6 ASN N N 15 119.0851648 0.1053577607 . 1 . . . . A 2 ASN N . 50622 1 23 . 1 . 1 7 7 GLU H H 1 8.312630721 0.002933103191 . 1 . . . . A 3 GLU H . 50622 1 24 . 1 . 1 7 7 GLU C C 13 176.1500669 0 . 1 . . . . A 3 GLU C . 50622 1 25 . 1 . 1 7 7 GLU CA C 13 56.75316478 0.0196952648 . 1 . . . . A 3 GLU CA . 50622 1 26 . 1 . 1 7 7 GLU CB C 13 30.46844431 0 . 1 . . . . A 3 GLU CB . 50622 1 27 . 1 . 1 7 7 GLU N N 15 120.731063 0.02931968781 . 1 . . . . A 3 GLU N . 50622 1 28 . 1 . 1 8 8 LEU H H 1 8.153756258 0.006754897805 . 1 . . . . A 4 LEU H . 50622 1 29 . 1 . 1 8 8 LEU CA C 13 55.09278252 0.03092596719 . 1 . . . . A 4 LEU CA . 50622 1 30 . 1 . 1 8 8 LEU CB C 13 42.57158295 0 . 1 . . . . A 4 LEU CB . 50622 1 31 . 1 . 1 8 8 LEU N N 15 122.3892311 0.1098748858 . 1 . . . . A 4 LEU N . 50622 1 32 . 1 . 1 14 14 ARG C C 13 174.0233036 0 . 1 . . . . A 10 ARG C . 50622 1 33 . 1 . 1 15 15 GLN H H 1 8.240633281 0.005188589114 . 1 . . . . A 11 GLN H . 50622 1 34 . 1 . 1 15 15 GLN C C 13 176.1636102 0 . 1 . . . . A 11 GLN C . 50622 1 35 . 1 . 1 15 15 GLN CA C 13 53.99091516 0.07967121678 . 1 . . . . A 11 GLN CA . 50622 1 36 . 1 . 1 15 15 GLN CB C 13 33.02437254 0 . 1 . . . . A 11 GLN CB . 50622 1 37 . 1 . 1 15 15 GLN N N 15 115.8068214 0.04517549932 . 1 . . . . A 11 GLN N . 50622 1 38 . 1 . 1 16 16 MET H H 1 9.078074723 0.002751739451 . 1 . . . . A 12 MET H . 50622 1 39 . 1 . 1 16 16 MET C C 13 173.8718664 0.002092122366 . 1 . . . . A 12 MET C . 50622 1 40 . 1 . 1 16 16 MET CA C 13 54.47221365 0.02654042539 . 1 . . . . A 12 MET CA . 50622 1 41 . 1 . 1 16 16 MET N N 15 118.711165 0.01387775711 . 1 . . . . A 12 MET N . 50622 1 42 . 1 . 1 17 17 SER H H 1 8.912073574 0.007983158638 . 1 . . . . A 13 SER H . 50622 1 43 . 1 . 1 17 17 SER C C 13 174.0786744 0 . 1 . . . . A 13 SER C . 50622 1 44 . 1 . 1 17 17 SER CA C 13 59.21928623 0.08632485461 . 1 . . . . A 13 SER CA . 50622 1 45 . 1 . 1 17 17 SER CB C 13 63.81502736 0 . 1 . . . . A 13 SER CB . 50622 1 46 . 1 . 1 17 17 SER N N 15 119.4374594 0.04612547802 . 1 . . . . A 13 SER N . 50622 1 47 . 1 . 1 18 18 CYS H H 1 8.690657002 0.002941236625 . 1 . . . . A 14 CYS H . 50622 1 48 . 1 . 1 18 18 CYS C C 13 170.4104255 0.001079025069 . 1 . . . . A 14 CYS C . 50622 1 49 . 1 . 1 18 18 CYS CA C 13 57.09517876 0.08719558468 . 1 . . . . A 14 CYS CA . 50622 1 50 . 1 . 1 18 18 CYS CB C 13 31.69001001 0 . 1 . . . . A 14 CYS CB . 50622 1 51 . 1 . 1 18 18 CYS N N 15 118.8238322 0.02273719769 . 1 . . . . A 14 CYS N . 50622 1 52 . 1 . 1 19 19 ALA H H 1 7.792351832 0.001567001776 . 1 . . . . A 15 ALA H . 50622 1 53 . 1 . 1 19 19 ALA C C 13 175.4192901 0.01771794315 . 1 . . . . A 15 ALA C . 50622 1 54 . 1 . 1 19 19 ALA CA C 13 50.91941454 0.02342141553 . 1 . . . . A 15 ALA CA . 50622 1 55 . 1 . 1 19 19 ALA CB C 13 21.38401939 0 . 1 . . . . A 15 ALA CB . 50622 1 56 . 1 . 1 19 19 ALA N N 15 122.3350718 0.03995941533 . 1 . . . . A 15 ALA N . 50622 1 57 . 1 . 1 20 20 ALA H H 1 8.966178607 0.004716606536 . 1 . . . . A 16 ALA H . 50622 1 58 . 1 . 1 20 20 ALA C C 13 177.6408593 0 . 1 . . . . A 16 ALA C . 50622 1 59 . 1 . 1 20 20 ALA CA C 13 50.96638062 0.0003549142244 . 1 . . . . A 16 ALA CA . 50622 1 60 . 1 . 1 20 20 ALA CB C 13 24.46698774 0 . 1 . . . . A 16 ALA CB . 50622 1 61 . 1 . 1 20 20 ALA N N 15 124.1618023 0.05357794045 . 1 . . . . A 16 ALA N . 50622 1 62 . 1 . 1 21 21 GLY H H 1 8.93261424 0.00291145777 . 1 . . . . A 17 GLY H . 50622 1 63 . 1 . 1 21 21 GLY C C 13 174.456 0 . 1 . . . . A 17 GLY C . 50622 1 64 . 1 . 1 21 21 GLY CA C 13 45.84530238 0 . 1 . . . . A 17 GLY CA . 50622 1 65 . 1 . 1 21 21 GLY N N 15 107.4176239 0.01306664342 . 1 . . . . A 17 GLY N . 50622 1 66 . 1 . 1 22 22 THR H H 1 9.351745742 0.004281975782 . 1 . . . . A 18 THR H . 50622 1 67 . 1 . 1 22 22 THR C C 13 173.6127379 0 . 1 . . . . A 18 THR C . 50622 1 68 . 1 . 1 22 22 THR CA C 13 64.99314054 0 . 1 . . . . A 18 THR CA . 50622 1 69 . 1 . 1 22 22 THR N N 15 116.356423 0.0279749372 . 1 . . . . A 18 THR N . 50622 1 70 . 1 . 1 23 23 THR H H 1 7.247469466 0.003534031551 . 1 . . . . A 19 THR H . 50622 1 71 . 1 . 1 23 23 THR C C 13 174.4455916 0 . 1 . . . . A 19 THR C . 50622 1 72 . 1 . 1 23 23 THR CA C 13 59.21064481 0 . 1 . . . . A 19 THR CA . 50622 1 73 . 1 . 1 23 23 THR N N 15 108.4816496 0.03528051577 . 1 . . . . A 19 THR N . 50622 1 74 . 1 . 1 24 24 GLN H H 1 8.534335553 0.003762194909 . 1 . . . . A 20 GLN H . 50622 1 75 . 1 . 1 24 24 GLN C C 13 178.1123765 0 . 1 . . . . A 20 GLN C . 50622 1 76 . 1 . 1 24 24 GLN CA C 13 59.84822932 0.00482403618 . 1 . . . . A 20 GLN CA . 50622 1 77 . 1 . 1 24 24 GLN CB C 13 26.7708477 0 . 1 . . . . A 20 GLN CB . 50622 1 78 . 1 . 1 24 24 GLN N N 15 120.0092155 0.02775082317 . 1 . . . . A 20 GLN N . 50622 1 79 . 1 . 1 25 25 THR H H 1 7.512787496 0.004620302626 . 1 . . . . A 21 THR H . 50622 1 80 . 1 . 1 25 25 THR C C 13 174.6263688 0 . 1 . . . . A 21 THR C . 50622 1 81 . 1 . 1 25 25 THR CA C 13 63.42182485 0 . 1 . . . . A 21 THR CA . 50622 1 82 . 1 . 1 25 25 THR N N 15 108.1769384 0.01293764124 . 1 . . . . A 21 THR N . 50622 1 83 . 1 . 1 26 26 ALA H H 1 7.296205511 0.00113861725 . 1 . . . . A 22 ALA H . 50622 1 84 . 1 . 1 26 26 ALA C C 13 177.2024054 0 . 1 . . . . A 22 ALA C . 50622 1 85 . 1 . 1 26 26 ALA CA C 13 51.73124554 0.01981601938 . 1 . . . . A 22 ALA CA . 50622 1 86 . 1 . 1 26 26 ALA CB C 13 19.44174267 0 . 1 . . . . A 22 ALA CB . 50622 1 87 . 1 . 1 26 26 ALA N N 15 122.8662188 0.02090154264 . 1 . . . . A 22 ALA N . 50622 1 88 . 1 . 1 27 27 CYS H H 1 7.359807946 0.004560881156 . 1 . . . . A 23 CYS H . 50622 1 89 . 1 . 1 27 27 CYS C C 13 174.367713 0.0162800787 . 1 . . . . A 23 CYS C . 50622 1 90 . 1 . 1 27 27 CYS CA C 13 59.9625155 0.005232024268 . 1 . . . . A 23 CYS CA . 50622 1 91 . 1 . 1 27 27 CYS N N 15 118.2500608 0.03199185013 . 1 . . . . A 23 CYS N . 50622 1 92 . 1 . 1 28 28 THR H H 1 8.398675561 0.001637120288 . 1 . . . . A 24 THR H . 50622 1 93 . 1 . 1 28 28 THR C C 13 173.3005427 0.003893834366 . 1 . . . . A 24 THR C . 50622 1 94 . 1 . 1 28 28 THR CA C 13 61.42896659 0.02447074652 . 1 . . . . A 24 THR CA . 50622 1 95 . 1 . 1 28 28 THR N N 15 118.2873358 0.01163824524 . 1 . . . . A 24 THR N . 50622 1 96 . 1 . 1 29 29 ASP H H 1 8.309321315 0.002991380226 . 1 . . . . A 25 ASP H . 50622 1 97 . 1 . 1 29 29 ASP C C 13 175.7407817 0.02384576552 . 1 . . . . A 25 ASP C . 50622 1 98 . 1 . 1 29 29 ASP CA C 13 54.44468182 0.04329918499 . 1 . . . . A 25 ASP CA . 50622 1 99 . 1 . 1 29 29 ASP CB C 13 42.39034781 0.004742400036 . 1 . . . . A 25 ASP CB . 50622 1 100 . 1 . 1 29 29 ASP N N 15 122.6892231 0.01467164915 . 1 . . . . A 25 ASP N . 50622 1 101 . 1 . 1 30 30 ASP H H 1 8.549404622 0.0007460308876 . 1 . . . . A 26 ASP H . 50622 1 102 . 1 . 1 30 30 ASP C C 13 176.3698465 0 . 1 . . . . A 26 ASP C . 50622 1 103 . 1 . 1 30 30 ASP CA C 13 55.74654062 0.006483507058 . 1 . . . . A 26 ASP CA . 50622 1 104 . 1 . 1 30 30 ASP CB C 13 39.65194421 0 . 1 . . . . A 26 ASP CB . 50622 1 105 . 1 . 1 30 30 ASP N N 15 120.2300247 0.01872403225 . 1 . . . . A 26 ASP N . 50622 1 106 . 1 . 1 31 31 ASN H H 1 8.590871222 0.002027938534 . 1 . . . . A 27 ASN H . 50622 1 107 . 1 . 1 31 31 ASN C C 13 174.6362402 0 . 1 . . . . A 27 ASN C . 50622 1 108 . 1 . 1 31 31 ASN CA C 13 52.54481222 0.1088565907 . 1 . . . . A 27 ASN CA . 50622 1 109 . 1 . 1 31 31 ASN CB C 13 38.88511942 0 . 1 . . . . A 27 ASN CB . 50622 1 110 . 1 . 1 31 31 ASN N N 15 120.7025824 0.01118722655 . 1 . . . . A 27 ASN N . 50622 1 111 . 1 . 1 32 32 ALA H H 1 8.368517605 0.001852458205 . 1 . . . . A 28 ALA H . 50622 1 112 . 1 . 1 32 32 ALA C C 13 174.8722111 0 . 1 . . . . A 28 ALA C . 50622 1 113 . 1 . 1 32 32 ALA CA C 13 51.40373452 0.08704725435 . 1 . . . . A 28 ALA CA . 50622 1 114 . 1 . 1 32 32 ALA CB C 13 22.49223022 0 . 1 . . . . A 28 ALA CB . 50622 1 115 . 1 . 1 32 32 ALA N N 15 121.6545466 0.01923140024 . 1 . . . . A 28 ALA N . 50622 1 116 . 1 . 1 33 33 LEU H H 1 8.624622377 0.006255172391 . 1 . . . . A 29 LEU H . 50622 1 117 . 1 . 1 33 33 LEU C C 13 174.9438673 0 . 1 . . . . A 29 LEU C . 50622 1 118 . 1 . 1 33 33 LEU CA C 13 53.59982197 0.007032354188 . 1 . . . . A 29 LEU CA . 50622 1 119 . 1 . 1 33 33 LEU CB C 13 45.23235027 0 . 1 . . . . A 29 LEU CB . 50622 1 120 . 1 . 1 33 33 LEU N N 15 121.2056047 0.04247583242 . 1 . . . . A 29 LEU N . 50622 1 121 . 1 . 1 34 34 ALA H H 1 9.620352397 0.00174013136 . 1 . . . . A 30 ALA H . 50622 1 122 . 1 . 1 34 34 ALA C C 13 176.6358706 0 . 1 . . . . A 30 ALA C . 50622 1 123 . 1 . 1 34 34 ALA CA C 13 50.2706633 0 . 1 . . . . A 30 ALA CA . 50622 1 124 . 1 . 1 34 34 ALA N N 15 125.6288215 0.01583426137 . 1 . . . . A 30 ALA N . 50622 1 125 . 1 . 1 35 35 TYR H H 1 9.11268924 0.003180333512 . 1 . . . . A 31 TYR H . 50622 1 126 . 1 . 1 35 35 TYR C C 13 176.0236166 0 . 1 . . . . A 31 TYR C . 50622 1 127 . 1 . 1 35 35 TYR CA C 13 57.05335878 0 . 1 . . . . A 31 TYR CA . 50622 1 128 . 1 . 1 35 35 TYR N N 15 120.5446812 0.01915329249 . 1 . . . . A 31 TYR N . 50622 1 129 . 1 . 1 36 36 TYR H H 1 9.252877195 0.004393673916 . 1 . . . . A 32 TYR H . 50622 1 130 . 1 . 1 36 36 TYR C C 13 172.1731011 0 . 1 . . . . A 32 TYR C . 50622 1 131 . 1 . 1 36 36 TYR CA C 13 55.36399951 0 . 1 . . . . A 32 TYR CA . 50622 1 132 . 1 . 1 36 36 TYR N N 15 119.8210134 0.01623844897 . 1 . . . . A 32 TYR N . 50622 1 133 . 1 . 1 37 37 ASN H H 1 8.944644127 0.004615870097 . 1 . . . . A 33 ASN H . 50622 1 134 . 1 . 1 37 37 ASN C C 13 174.9655404 0 . 1 . . . . A 33 ASN C . 50622 1 135 . 1 . 1 37 37 ASN CA C 13 50.99838704 0.02771051067 . 1 . . . . A 33 ASN CA . 50622 1 136 . 1 . 1 37 37 ASN CB C 13 41.86156578 0 . 1 . . . . A 33 ASN CB . 50622 1 137 . 1 . 1 37 37 ASN N N 15 118.0280553 0.01932683076 . 1 . . . . A 33 ASN N . 50622 1 138 . 1 . 1 38 38 THR H H 1 8.471678502 0.0007964473715 . 1 . . . . A 34 THR H . 50622 1 139 . 1 . 1 38 38 THR C C 13 174.2886501 0 . 1 . . . . A 34 THR C . 50622 1 140 . 1 . 1 38 38 THR CA C 13 62.17569427 0 . 1 . . . . A 34 THR CA . 50622 1 141 . 1 . 1 38 38 THR CB C 13 69.49167884 0 . 1 . . . . A 34 THR CB . 50622 1 142 . 1 . 1 38 38 THR N N 15 116.8210586 0.01874693588 . 1 . . . . A 34 THR N . 50622 1 143 . 1 . 1 39 39 THR H H 1 8.379958617 0.008115031068 . 1 . . . . A 35 THR H . 50622 1 144 . 1 . 1 39 39 THR C C 13 175.184 0 . 1 . . . . A 35 THR C . 50622 1 145 . 1 . 1 39 39 THR CA C 13 60.49858729 0.127969263 . 1 . . . . A 35 THR CA . 50622 1 146 . 1 . 1 39 39 THR CB C 13 71.18661385 0 . 1 . . . . A 35 THR CB . 50622 1 147 . 1 . 1 39 39 THR N N 15 117.5037403 0.06030233841 . 1 . . . . A 35 THR N . 50622 1 148 . 1 . 1 41 41 GLY C C 13 174.0340597 0.02418582912 . 1 . . . . A 37 GLY C . 50622 1 149 . 1 . 1 41 41 GLY CA C 13 45.26252151 0 . 1 . . . . A 37 GLY CA . 50622 1 150 . 1 . 1 42 42 GLY H H 1 7.730956447 0.001609572213 . 1 . . . . A 38 GLY H . 50622 1 151 . 1 . 1 42 42 GLY C C 13 172.5266905 0 . 1 . . . . A 38 GLY C . 50622 1 152 . 1 . 1 42 42 GLY CA C 13 44.63644768 0.08798753157 . 1 . . . . A 38 GLY CA . 50622 1 153 . 1 . 1 42 42 GLY N N 15 108.8512499 0.008889144434 . 1 . . . . A 38 GLY N . 50622 1 154 . 1 . 1 43 43 ARG H H 1 8.290897675 0.002120919049 . 1 . . . . A 39 ARG H . 50622 1 155 . 1 . 1 43 43 ARG C C 13 175.0973441 0 . 1 . . . . A 39 ARG C . 50622 1 156 . 1 . 1 43 43 ARG CA C 13 56.32936606 0.1143875001 . 1 . . . . A 39 ARG CA . 50622 1 157 . 1 . 1 43 43 ARG CB C 13 31.37709734 0 . 1 . . . . A 39 ARG CB . 50622 1 158 . 1 . 1 43 43 ARG N N 15 121.0809636 0.013529968 . 1 . . . . A 39 ARG N . 50622 1 159 . 1 . 1 44 44 PHE H H 1 9.068299235 0.001794278142 . 1 . . . . A 40 PHE H . 50622 1 160 . 1 . 1 44 44 PHE C C 13 174.1289621 0 . 1 . . . . A 40 PHE C . 50622 1 161 . 1 . 1 44 44 PHE CA C 13 56.24300642 0 . 1 . . . . A 40 PHE CA . 50622 1 162 . 1 . 1 44 44 PHE N N 15 126.5665094 0.02985187634 . 1 . . . . A 40 PHE N . 50622 1 163 . 1 . 1 45 45 VAL H H 1 8.12132893 0.002291131611 . 1 . . . . A 41 VAL H . 50622 1 164 . 1 . 1 45 45 VAL C C 13 174.2453106 0 . 1 . . . . A 41 VAL C . 50622 1 165 . 1 . 1 45 45 VAL CA C 13 63.35541517 0 . 1 . . . . A 41 VAL CA . 50622 1 166 . 1 . 1 45 45 VAL N N 15 126.9583965 0.02337630692 . 1 . . . . A 41 VAL N . 50622 1 167 . 1 . 1 46 46 LEU H H 1 8.709544363 0.0008789046182 . 1 . . . . A 42 LEU H . 50622 1 168 . 1 . 1 46 46 LEU C C 13 176.1219997 0 . 1 . . . . A 42 LEU C . 50622 1 169 . 1 . 1 46 46 LEU CA C 13 56.33299354 0 . 1 . . . . A 42 LEU CA . 50622 1 170 . 1 . 1 46 46 LEU N N 15 123.7628591 0.01025747118 . 1 . . . . A 42 LEU N . 50622 1 171 . 1 . 1 47 47 ALA H H 1 7.48960041 0.002390576078 . 1 . . . . A 43 ALA H . 50622 1 172 . 1 . 1 47 47 ALA C C 13 174.536103 0 . 1 . . . . A 43 ALA C . 50622 1 173 . 1 . 1 47 47 ALA CA C 13 50.99106269 0.01516164345 . 1 . . . . A 43 ALA CA . 50622 1 174 . 1 . 1 47 47 ALA CB C 13 24.38297189 0 . 1 . . . . A 43 ALA CB . 50622 1 175 . 1 . 1 47 47 ALA N N 15 114.9811739 0.02590609032 . 1 . . . . A 43 ALA N . 50622 1 176 . 1 . 1 48 48 LEU H H 1 9.486553244 0.006029935645 . 1 . . . . A 44 LEU H . 50622 1 177 . 1 . 1 48 48 LEU C C 13 175.1738396 0 . 1 . . . . A 44 LEU C . 50622 1 178 . 1 . 1 48 48 LEU CA C 13 53.95924257 0.0911338157 . 1 . . . . A 44 LEU CA . 50622 1 179 . 1 . 1 48 48 LEU CB C 13 47.10885457 0 . 1 . . . . A 44 LEU CB . 50622 1 180 . 1 . 1 48 48 LEU N N 15 120.5757083 0.07853372314 . 1 . . . . A 44 LEU N . 50622 1 181 . 1 . 1 49 49 LEU H H 1 9.56950775 0.001413319109 . 1 . . . . A 45 LEU H . 50622 1 182 . 1 . 1 49 49 LEU C C 13 177.1903851 0 . 1 . . . . A 45 LEU C . 50622 1 183 . 1 . 1 49 49 LEU CA C 13 53.47208157 0.01972829978 . 1 . . . . A 45 LEU CA . 50622 1 184 . 1 . 1 49 49 LEU CB C 13 47.19122821 0 . 1 . . . . A 45 LEU CB . 50622 1 185 . 1 . 1 49 49 LEU N N 15 122.4624935 0.01620440086 . 1 . . . . A 45 LEU N . 50622 1 186 . 1 . 1 50 50 SER H H 1 9.419227319 0.004751942655 . 1 . . . . A 46 SER H . 50622 1 187 . 1 . 1 50 50 SER C C 13 172.7927021 0 . 1 . . . . A 46 SER C . 50622 1 188 . 1 . 1 50 50 SER CA C 13 57.12212378 0.08126552219 . 1 . . . . A 46 SER CA . 50622 1 189 . 1 . 1 50 50 SER CB C 13 65.73924432 0 . 1 . . . . A 46 SER CB . 50622 1 190 . 1 . 1 50 50 SER N N 15 117.9097493 0.03866557303 . 1 . . . . A 46 SER N . 50622 1 191 . 1 . 1 51 51 ASP H H 1 8.944029713 0.00199231068 . 1 . . . . A 47 ASP H . 50622 1 192 . 1 . 1 51 51 ASP C C 13 176.6184906 0 . 1 . . . . A 47 ASP C . 50622 1 193 . 1 . 1 51 51 ASP CA C 13 56.10710929 0 . 1 . . . . A 47 ASP CA . 50622 1 194 . 1 . 1 51 51 ASP N N 15 124.240955 0.01657758807 . 1 . . . . A 47 ASP N . 50622 1 195 . 1 . 1 52 52 LEU H H 1 8.448446385 0.001593818398 . 1 . . . . A 48 LEU H . 50622 1 196 . 1 . 1 52 52 LEU C C 13 178.1949144 0 . 1 . . . . A 48 LEU C . 50622 1 197 . 1 . 1 52 52 LEU CA C 13 54.79591846 0.1165502682 . 1 . . . . A 48 LEU CA . 50622 1 198 . 1 . 1 52 52 LEU CB C 13 42.3987097 0 . 1 . . . . A 48 LEU CB . 50622 1 199 . 1 . 1 52 52 LEU N N 15 119.6411759 0.01466076979 . 1 . . . . A 48 LEU N . 50622 1 200 . 1 . 1 53 53 GLN C C 13 174.7169367 0 . 1 . . . . A 49 GLN C . 50622 1 201 . 1 . 1 53 53 GLN CA C 13 56.22224893 0.02013818709 . 1 . . . . A 49 GLN CA . 50622 1 202 . 1 . 1 54 54 ASP H H 1 7.992116699 0.002014402444 . 1 . . . . A 50 ASP H . 50622 1 203 . 1 . 1 54 54 ASP C C 13 175.7824877 0 . 1 . . . . A 50 ASP C . 50622 1 204 . 1 . 1 54 54 ASP CA C 13 53.37744995 0 . 1 . . . . A 50 ASP CA . 50622 1 205 . 1 . 1 54 54 ASP N N 15 116.8840396 0.0119846545 . 1 . . . . A 50 ASP N . 50622 1 206 . 1 . 1 55 55 LEU H H 1 7.677942684 0.001642449868 . 1 . . . . A 51 LEU H . 50622 1 207 . 1 . 1 55 55 LEU C C 13 175.9999615 0 . 1 . . . . A 51 LEU C . 50622 1 208 . 1 . 1 55 55 LEU CA C 13 55.85937262 0.05420700219 . 1 . . . . A 51 LEU CA . 50622 1 209 . 1 . 1 55 55 LEU CB C 13 41.01408242 0 . 1 . . . . A 51 LEU CB . 50622 1 210 . 1 . 1 55 55 LEU N N 15 117.2794471 0.02061542552 . 1 . . . . A 51 LEU N . 50622 1 211 . 1 . 1 56 56 LYS H H 1 7.983543635 0.002239717812 . 1 . . . . A 52 LYS H . 50622 1 212 . 1 . 1 56 56 LYS C C 13 173.9394001 0 . 1 . . . . A 52 LYS C . 50622 1 213 . 1 . 1 56 56 LYS CA C 13 56.62745562 0 . 1 . . . . A 52 LYS CA . 50622 1 214 . 1 . 1 56 56 LYS N N 15 118.3462232 0.04676701309 . 1 . . . . A 52 LYS N . 50622 1 215 . 1 . 1 57 57 TRP H H 1 7.995405338 0.003863235155 . 1 . . . . A 53 TRP H . 50622 1 216 . 1 . 1 57 57 TRP C C 13 173.7764533 0.03139601343 . 1 . . . . A 53 TRP C . 50622 1 217 . 1 . 1 57 57 TRP CA C 13 55.56744882 0.1035380873 . 1 . . . . A 53 TRP CA . 50622 1 218 . 1 . 1 57 57 TRP CB C 13 34.7524683 0 . 1 . . . . A 53 TRP CB . 50622 1 219 . 1 . 1 57 57 TRP N N 15 117.5112989 0.04857218186 . 1 . . . . A 53 TRP N . 50622 1 220 . 1 . 1 58 58 ALA H H 1 9.028329662 0.002726341201 . 1 . . . . A 54 ALA H . 50622 1 221 . 1 . 1 58 58 ALA C C 13 174.4894813 0 . 1 . . . . A 54 ALA C . 50622 1 222 . 1 . 1 58 58 ALA CA C 13 50.66579072 0.03397785451 . 1 . . . . A 54 ALA CA . 50622 1 223 . 1 . 1 58 58 ALA N N 15 120.9220403 0.01508685382 . 1 . . . . A 54 ALA N . 50622 1 224 . 1 . 1 59 59 ARG H H 1 8.253976694 0.003934641533 . 1 . . . . A 55 ARG H . 50622 1 225 . 1 . 1 59 59 ARG C C 13 174.0733802 0 . 1 . . . . A 55 ARG C . 50622 1 226 . 1 . 1 59 59 ARG CA C 13 54.15766284 0.1411063903 . 1 . . . . A 55 ARG CA . 50622 1 227 . 1 . 1 59 59 ARG CB C 13 33.94073313 0 . 1 . . . . A 55 ARG CB . 50622 1 228 . 1 . 1 59 59 ARG N N 15 121.2436703 0.04199692043 . 1 . . . . A 55 ARG N . 50622 1 229 . 1 . 1 60 60 PHE H H 1 8.685077878 0.00294016632 . 1 . . . . A 56 PHE H . 50622 1 230 . 1 . 1 60 60 PHE C C 13 172.5975181 0 . 1 . . . . A 56 PHE C . 50622 1 231 . 1 . 1 60 60 PHE CA C 13 54.4743133 0.01326632973 . 1 . . . . A 56 PHE CA . 50622 1 232 . 1 . 1 60 60 PHE CB C 13 40.7926899 0 . 1 . . . . A 56 PHE CB . 50622 1 233 . 1 . 1 60 60 PHE N N 15 122.9533361 0.02971031648 . 1 . . . . A 56 PHE N . 50622 1 234 . 1 . 1 61 61 PRO C C 13 177.7751782 0 . 1 . . . . A 57 PRO C . 50622 1 235 . 1 . 1 61 61 PRO CA C 13 62.70572685 0.006832035009 . 1 . . . . A 57 PRO CA . 50622 1 236 . 1 . 1 62 62 LYS H H 1 8.739376295 0.001347378519 . 1 . . . . A 58 LYS H . 50622 1 237 . 1 . 1 62 62 LYS CA C 13 56.66137168 0 . 1 . . . . A 58 LYS CA . 50622 1 238 . 1 . 1 62 62 LYS N N 15 117.5388655 0.02979457385 . 1 . . . . A 58 LYS N . 50622 1 239 . 1 . 1 63 63 SER C C 13 174.5339424 0 . 1 . . . . A 59 SER C . 50622 1 240 . 1 . 1 63 63 SER CA C 13 60.97282789 0.02813160449 . 1 . . . . A 59 SER CA . 50622 1 241 . 1 . 1 64 64 ASP H H 1 7.752831888 0.001381587755 . 1 . . . . A 60 ASP H . 50622 1 242 . 1 . 1 64 64 ASP C C 13 177.2773546 0.01392174786 . 1 . . . . A 60 ASP C . 50622 1 243 . 1 . 1 64 64 ASP CA C 13 53.24388495 0.05484604516 . 1 . . . . A 60 ASP CA . 50622 1 244 . 1 . 1 64 64 ASP CB C 13 40.64389811 0 . 1 . . . . A 60 ASP CB . 50622 1 245 . 1 . 1 64 64 ASP N N 15 118.3525788 0.01516336771 . 1 . . . . A 60 ASP N . 50622 1 246 . 1 . 1 65 65 GLY H H 1 7.985711904 0.0006910665489 . 1 . . . . A 61 GLY H . 50622 1 247 . 1 . 1 65 65 GLY C C 13 175.6013643 0.01460980285 . 1 . . . . A 61 GLY C . 50622 1 248 . 1 . 1 65 65 GLY CA C 13 46.10084661 0.07094619281 . 1 . . . . A 61 GLY CA . 50622 1 249 . 1 . 1 65 65 GLY N N 15 106.6899897 0.009471975312 . 1 . . . . A 61 GLY N . 50622 1 250 . 1 . 1 66 66 THR H H 1 8.003177603 0.00169181754 . 1 . . . . A 62 THR H . 50622 1 251 . 1 . 1 66 66 THR C C 13 174.75143 0.01115617476 . 1 . . . . A 62 THR C . 50622 1 252 . 1 . 1 66 66 THR CA C 13 62.35940245 0.06564851165 . 1 . . . . A 62 THR CA . 50622 1 253 . 1 . 1 66 66 THR CB C 13 70.03103337 0 . 1 . . . . A 62 THR CB . 50622 1 254 . 1 . 1 66 66 THR N N 15 110.3497554 0.01695493112 . 1 . . . . A 62 THR N . 50622 1 255 . 1 . 1 67 67 GLY H H 1 7.87711244 0.003303969334 . 1 . . . . A 63 GLY H . 50622 1 256 . 1 . 1 67 67 GLY C C 13 172.917 0 . 1 . . . . A 63 GLY C . 50622 1 257 . 1 . 1 67 67 GLY CA C 13 45.09853637 0.03707029767 . 1 . . . . A 63 GLY CA . 50622 1 258 . 1 . 1 67 67 GLY N N 15 108.2649326 0.04500793498 . 1 . . . . A 63 GLY N . 50622 1 259 . 1 . 1 68 68 THR H H 1 8.493002468 0.006096434899 . 1 . . . . A 64 THR H . 50622 1 260 . 1 . 1 68 68 THR C C 13 172.8311756 0.01080609694 . 1 . . . . A 64 THR C . 50622 1 261 . 1 . 1 68 68 THR CA C 13 61.52694549 0.05599821958 . 1 . . . . A 64 THR CA . 50622 1 262 . 1 . 1 68 68 THR CB C 13 72.02610992 0 . 1 . . . . A 64 THR CB . 50622 1 263 . 1 . 1 68 68 THR N N 15 115.4639296 0.05402365714 . 1 . . . . A 64 THR N . 50622 1 264 . 1 . 1 69 69 ILE H H 1 8.872211365 0.002976509723 . 1 . . . . A 65 ILE H . 50622 1 265 . 1 . 1 69 69 ILE C C 13 173.9291269 0.01365053132 . 1 . . . . A 65 ILE C . 50622 1 266 . 1 . 1 69 69 ILE CA C 13 59.82733669 0.08618566126 . 1 . . . . A 65 ILE CA . 50622 1 267 . 1 . 1 69 69 ILE CB C 13 41.13357369 0 . 1 . . . . A 65 ILE CB . 50622 1 268 . 1 . 1 69 69 ILE N N 15 122.982659 0.02466381089 . 1 . . . . A 65 ILE N . 50622 1 269 . 1 . 1 70 70 TYR H H 1 8.478307455 0.003951443816 . 1 . . . . A 66 TYR H . 50622 1 270 . 1 . 1 70 70 TYR C C 13 176.6832683 0 . 1 . . . . A 66 TYR C . 50622 1 271 . 1 . 1 70 70 TYR CA C 13 57.05484769 0.05755000376 . 1 . . . . A 66 TYR CA . 50622 1 272 . 1 . 1 70 70 TYR CB C 13 41.51013592 0 . 1 . . . . A 66 TYR CB . 50622 1 273 . 1 . 1 70 70 TYR N N 15 121.5473196 0.0757233957 . 1 . . . . A 66 TYR N . 50622 1 274 . 1 . 1 71 71 THR H H 1 9.452074796 0.001153301508 . 1 . . . . A 67 THR H . 50622 1 275 . 1 . 1 71 71 THR C C 13 172.2546095 0 . 1 . . . . A 67 THR C . 50622 1 276 . 1 . 1 71 71 THR CA C 13 61.01476653 0.05085055545 . 1 . . . . A 67 THR CA . 50622 1 277 . 1 . 1 71 71 THR N N 15 118.020972 0.0139421187 . 1 . . . . A 67 THR N . 50622 1 278 . 1 . 1 72 72 GLU H H 1 8.886527409 0.0008950098895 . 1 . . . . A 68 GLU H . 50622 1 279 . 1 . 1 72 72 GLU C C 13 175.1505192 0.01571803526 . 1 . . . . A 68 GLU C . 50622 1 280 . 1 . 1 72 72 GLU CA C 13 56.16593535 0.05264197643 . 1 . . . . A 68 GLU CA . 50622 1 281 . 1 . 1 72 72 GLU CB C 13 30.98436933 0 . 1 . . . . A 68 GLU CB . 50622 1 282 . 1 . 1 72 72 GLU N N 15 129.716617 0.01421594574 . 1 . . . . A 68 GLU N . 50622 1 283 . 1 . 1 73 73 LEU H H 1 7.322806642 0.002766937061 . 1 . . . . A 69 LEU H . 50622 1 284 . 1 . 1 73 73 LEU C C 13 177.48475 0 . 1 . . . . A 69 LEU C . 50622 1 285 . 1 . 1 73 73 LEU CA C 13 53.19707295 0.002888923501 . 1 . . . . A 69 LEU CA . 50622 1 286 . 1 . 1 73 73 LEU N N 15 121.8734419 0.06700943251 . 1 . . . . A 69 LEU N . 50622 1 287 . 1 . 1 74 74 GLU H H 1 8.599779594 0.00559294268 . 1 . . . . A 70 GLU H . 50622 1 288 . 1 . 1 74 74 GLU C C 13 173.9227441 0 . 1 . . . . A 70 GLU C . 50622 1 289 . 1 . 1 74 74 GLU CA C 13 55.61634533 0.08889535571 . 1 . . . . A 70 GLU CA . 50622 1 290 . 1 . 1 74 74 GLU N N 15 120.9326039 0.04894250736 . 1 . . . . A 70 GLU N . 50622 1 291 . 1 . 1 81 81 THR C C 13 172.7303507 0 . 1 . . . . A 77 THR C . 50622 1 292 . 1 . 1 81 81 THR CA C 13 59.40973936 0.03884517728 . 1 . . . . A 77 THR CA . 50622 1 293 . 1 . 1 82 82 ASP H H 1 8.542044978 0.003705780492 . 1 . . . . A 78 ASP H . 50622 1 294 . 1 . 1 82 82 ASP C C 13 175.6750421 0.002241081886 . 1 . . . . A 78 ASP C . 50622 1 295 . 1 . 1 82 82 ASP CA C 13 54.70859202 0.1708005581 . 1 . . . . A 78 ASP CA . 50622 1 296 . 1 . 1 82 82 ASP CB C 13 42.19123086 0 . 1 . . . . A 78 ASP CB . 50622 1 297 . 1 . 1 82 82 ASP N N 15 124.279895 0.03238840678 . 1 . . . . A 78 ASP N . 50622 1 298 . 1 . 1 83 83 THR H H 1 7.5514134 0.002528526284 . 1 . . . . A 79 THR H . 50622 1 299 . 1 . 1 83 83 THR C C 13 174.5784002 0 . 1 . . . . A 79 THR C . 50622 1 300 . 1 . 1 83 83 THR CA C 13 59.99489488 0.006443034339 . 1 . . . . A 79 THR CA . 50622 1 301 . 1 . 1 83 83 THR CB C 13 70.5388685 0 . 1 . . . . A 79 THR CB . 50622 1 302 . 1 . 1 83 83 THR N N 15 114.4954205 0.03031450605 . 1 . . . . A 79 THR N . 50622 1 303 . 1 . 1 84 84 PRO C C 13 177.2227195 0.003595912697 . 1 . . . . A 80 PRO C . 50622 1 304 . 1 . 1 84 84 PRO CA C 13 64.9247894 0.01913281671 . 1 . . . . A 80 PRO CA . 50622 1 305 . 1 . 1 85 85 LYS H H 1 7.651534776 0.002541133052 . 1 . . . . A 81 LYS H . 50622 1 306 . 1 . 1 85 85 LYS C C 13 175.7438898 0.0004239337107 . 1 . . . . A 81 LYS C . 50622 1 307 . 1 . 1 85 85 LYS CA C 13 54.84789946 0.07621545248 . 1 . . . . A 81 LYS CA . 50622 1 308 . 1 . 1 85 85 LYS CB C 13 32.54996252 0 . 1 . . . . A 81 LYS CB . 50622 1 309 . 1 . 1 85 85 LYS N N 15 114.224643 0.02622078867 . 1 . . . . A 81 LYS N . 50622 1 310 . 1 . 1 86 86 GLY H H 1 7.736934776 0.003067214815 . 1 . . . . A 82 GLY H . 50622 1 311 . 1 . 1 86 86 GLY C C 13 172.0762142 0 . 1 . . . . A 82 GLY C . 50622 1 312 . 1 . 1 86 86 GLY CA C 13 43.97205268 0.01136217523 . 1 . . . . A 82 GLY CA . 50622 1 313 . 1 . 1 86 86 GLY N N 15 109.5761232 0.02990072503 . 1 . . . . A 82 GLY N . 50622 1 314 . 1 . 1 87 87 PRO C C 13 177.4089037 0 . 1 . . . . A 83 PRO C . 50622 1 315 . 1 . 1 87 87 PRO CA C 13 63.20725211 0.001006709965 . 1 . . . . A 83 PRO CA . 50622 1 316 . 1 . 1 88 88 LYS H H 1 8.946988157 0.0007974974955 . 1 . . . . A 84 LYS H . 50622 1 317 . 1 . 1 88 88 LYS CA C 13 54.43537952 0.057973775 . 1 . . . . A 84 LYS CA . 50622 1 318 . 1 . 1 88 88 LYS CB C 13 35.47228288 0 . 1 . . . . A 84 LYS CB . 50622 1 319 . 1 . 1 88 88 LYS N N 15 123.7635172 0.03802329463 . 1 . . . . A 84 LYS N . 50622 1 320 . 1 . 1 91 91 TYR C C 13 173.5756413 0 . 1 . . . . A 87 TYR C . 50622 1 321 . 1 . 1 91 91 TYR CA C 13 57.75949784 0 . 1 . . . . A 87 TYR CA . 50622 1 322 . 1 . 1 92 92 LEU H H 1 8.801071579 0.002055586261 . 1 . . . . A 88 LEU H . 50622 1 323 . 1 . 1 92 92 LEU C C 13 174.932457 0 . 1 . . . . A 88 LEU C . 50622 1 324 . 1 . 1 92 92 LEU CA C 13 53.06314428 0 . 1 . . . . A 88 LEU CA . 50622 1 325 . 1 . 1 92 92 LEU N N 15 125.2159794 0.01518225208 . 1 . . . . A 88 LEU N . 50622 1 326 . 1 . 1 93 93 TYR H H 1 9.879183036 0.002213317887 . 1 . . . . A 89 TYR H . 50622 1 327 . 1 . 1 93 93 TYR C C 13 175.8686969 0 . 1 . . . . A 89 TYR C . 50622 1 328 . 1 . 1 93 93 TYR CA C 13 55.43606785 0 . 1 . . . . A 89 TYR CA . 50622 1 329 . 1 . 1 93 93 TYR N N 15 127.3746747 0.03402509483 . 1 . . . . A 89 TYR N . 50622 1 330 . 1 . 1 94 94 PHE H H 1 8.892124331 0.002477334298 . 1 . . . . A 90 PHE H . 50622 1 331 . 1 . 1 94 94 PHE C C 13 175.5589561 0 . 1 . . . . A 90 PHE C . 50622 1 332 . 1 . 1 94 94 PHE CA C 13 58.85955429 0 . 1 . . . . A 90 PHE CA . 50622 1 333 . 1 . 1 94 94 PHE N N 15 122.9607726 0.0106913705 . 1 . . . . A 90 PHE N . 50622 1 334 . 1 . 1 95 95 ILE H H 1 7.483049904 0.002016766385 . 1 . . . . A 91 ILE H . 50622 1 335 . 1 . 1 95 95 ILE C C 13 175.7441919 0 . 1 . . . . A 91 ILE C . 50622 1 336 . 1 . 1 95 95 ILE CA C 13 61.29483837 0 . 1 . . . . A 91 ILE CA . 50622 1 337 . 1 . 1 95 95 ILE N N 15 119.2330913 0.0325138007 . 1 . . . . A 91 ILE N . 50622 1 338 . 1 . 1 96 96 LYS H H 1 8.106601044 0.004927696726 . 1 . . . . A 92 LYS H . 50622 1 339 . 1 . 1 96 96 LYS C C 13 178.127 0 . 1 . . . . A 92 LYS C . 50622 1 340 . 1 . 1 96 96 LYS CA C 13 58.22400814 0 . 1 . . . . A 92 LYS CA . 50622 1 341 . 1 . 1 96 96 LYS N N 15 123.3657214 0.02627401736 . 1 . . . . A 92 LYS N . 50622 1 342 . 1 . 1 97 97 GLY H H 1 9.172112351 0.005220318567 . 1 . . . . A 93 GLY H . 50622 1 343 . 1 . 1 97 97 GLY C C 13 174.9449747 0 . 1 . . . . A 93 GLY C . 50622 1 344 . 1 . 1 97 97 GLY CA C 13 45.11541382 0.02269230604 . 1 . . . . A 93 GLY CA . 50622 1 345 . 1 . 1 97 97 GLY N N 15 114.2091865 0.0103761502 . 1 . . . . A 93 GLY N . 50622 1 346 . 1 . 1 98 98 LEU H H 1 7.71744603 0.002983490472 . 1 . . . . A 94 LEU H . 50622 1 347 . 1 . 1 98 98 LEU CA C 13 56.04614379 0 . 1 . . . . A 94 LEU CA . 50622 1 348 . 1 . 1 98 98 LEU N N 15 122.4772678 0.02525261917 . 1 . . . . A 94 LEU N . 50622 1 349 . 1 . 1 107 107 LEU CA C 13 58.28369139 0 . 1 . . . . A 103 LEU CA . 50622 1 350 . 1 . 1 108 108 GLY H H 1 8.395115114 0.005357972449 . 1 . . . . A 104 GLY H . 50622 1 351 . 1 . 1 108 108 GLY CA C 13 45.2048038 0.07418965011 . 1 . . . . A 104 GLY CA . 50622 1 352 . 1 . 1 108 108 GLY N N 15 106.8486869 0.06905496607 . 1 . . . . A 104 GLY N . 50622 1 353 . 1 . 1 109 109 SER H H 1 8.146758323 0.002617005479 . 1 . . . . A 105 SER H . 50622 1 354 . 1 . 1 109 109 SER CA C 13 58.38667087 0 . 1 . . . . A 105 SER CA . 50622 1 355 . 1 . 1 109 109 SER CB C 13 63.98604816 0 . 1 . . . . A 105 SER CB . 50622 1 356 . 1 . 1 109 109 SER N N 15 115.3803289 0.03075911933 . 1 . . . . A 105 SER N . 50622 1 357 . 1 . 1 113 113 THR H H 1 7.858128939 0.000722231987 . 1 . . . . A 109 THR H . 50622 1 358 . 1 . 1 113 113 THR C C 13 174.6847863 0 . 1 . . . . A 109 THR C . 50622 1 359 . 1 . 1 113 113 THR CA C 13 62.76848682 0.01750054882 . 1 . . . . A 109 THR CA . 50622 1 360 . 1 . 1 113 113 THR N N 15 109.9010563 0.005380591785 . 1 . . . . A 109 THR N . 50622 1 361 . 1 . 1 114 114 VAL H H 1 7.930002918 0.006073884165 . 1 . . . . A 110 VAL H . 50622 1 362 . 1 . 1 114 114 VAL C C 13 175.1921872 0 . 1 . . . . A 110 VAL C . 50622 1 363 . 1 . 1 114 114 VAL CA C 13 62.12579178 0.03075750704 . 1 . . . . A 110 VAL CA . 50622 1 364 . 1 . 1 114 114 VAL CB C 13 32.98069742 0 . 1 . . . . A 110 VAL CB . 50622 1 365 . 1 . 1 114 114 VAL N N 15 121.2049594 0.01705492739 . 1 . . . . A 110 VAL N . 50622 1 366 . 1 . 1 115 115 ARG H H 1 8.302587966 0.001130776844 . 1 . . . . A 111 ARG H . 50622 1 367 . 1 . 1 115 115 ARG C C 13 175.7244081 0 . 1 . . . . A 111 ARG C . 50622 1 368 . 1 . 1 115 115 ARG CA C 13 55.62983842 0 . 1 . . . . A 111 ARG CA . 50622 1 369 . 1 . 1 115 115 ARG N N 15 123.5478839 0.02826665162 . 1 . . . . A 111 ARG N . 50622 1 370 . 1 . 1 116 116 LEU H H 1 8.358339897 0.01230494408 . 1 . . . . A 112 LEU H . 50622 1 371 . 1 . 1 116 116 LEU C C 13 176.4765589 0.005743529045 . 1 . . . . A 112 LEU C . 50622 1 372 . 1 . 1 116 116 LEU CA C 13 55.21246808 0.007080191585 . 1 . . . . A 112 LEU CA . 50622 1 373 . 1 . 1 116 116 LEU CB C 13 42.29997743 0 . 1 . . . . A 112 LEU CB . 50622 1 374 . 1 . 1 116 116 LEU N N 15 124.8903688 0.1337085072 . 1 . . . . A 112 LEU N . 50622 1 375 . 1 . 1 117 117 GLN H H 1 7.961545469 0.001629619654 . 1 . . . . A 113 GLN H . 50622 1 376 . 1 . 1 117 117 GLN C C 13 180.3306413 0 . 1 . . . . A 113 GLN C . 50622 1 377 . 1 . 1 117 117 GLN CA C 13 57.37537595 0.06770359905 . 1 . . . . A 113 GLN CA . 50622 1 378 . 1 . 1 117 117 GLN CB C 13 30.79606836 0 . 1 . . . . A 113 GLN CB . 50622 1 379 . 1 . 1 117 117 GLN N N 15 125.5544608 0.01457004532 . 1 . . . . A 113 GLN N . 50622 1 stop_ save_