data_50621 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50621 _Entry.Title ; SARS-CoV-2 nsp9 ; _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 'SARS-CoV-2 nsp9 protein, sample at high concentration (410 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. . . 50621 2 Rita Puglisi . R.P. . . 50621 3 Annalisa Pastore . A.P. . 0000-0002-3047-654X 50621 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 . 50621 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50621 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 288 50621 '15N chemical shifts' 104 50621 '1H chemical shifts' 104 50621 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' 50621 1 . . 2021-05-28 2020-12-08 original author 'original release' 50621 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50622 'SARS-CoV-2 protein nsp9 2A' 50621 BMRB 6501 'SARS-CoV protein Nsp9' 50621 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50621 _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. . . 50621 1 2 Rita Puglisi R. . . . 50621 1 3 'Sophie Marianne' Korn S. M. . . 50621 1 4 Caterina Alfano C. . . . 50621 1 5 'Maria Laura' Bellone M. L. . . 50621 1 6 'Fabrizio Dal' Piaz F. D. . . 50621 1 7 Geoff Kelly G. . . . 50621 1 8 Elisa Monaca E. . . . 50621 1 9 Andreas Schlundt A. . . . 50621 1 10 Harald Schwalbe H. . . . 50621 1 11 Annalisa Pastore A. . . . 50621 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' 50621 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50621 _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 . . . 50621 1 2 'nsp9, chain 2' 1 $entity_1 . . yes native no no . . . 50621 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. ; 50621 1 'Nsp9 is encoded in ORF1a and is a replicase that has been shown to be essential for viral replication.' 50621 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50621 _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 . _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 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' 50621 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 . 50621 1 2 -2 ALA . 50621 1 3 -1 MET . 50621 1 4 0 GLY . 50621 1 5 1 ASN . 50621 1 6 2 ASN . 50621 1 7 3 GLU . 50621 1 8 4 LEU . 50621 1 9 5 SER . 50621 1 10 6 PRO . 50621 1 11 7 VAL . 50621 1 12 8 ALA . 50621 1 13 9 LEU . 50621 1 14 10 ARG . 50621 1 15 11 GLN . 50621 1 16 12 MET . 50621 1 17 13 SER . 50621 1 18 14 CYS . 50621 1 19 15 ALA . 50621 1 20 16 ALA . 50621 1 21 17 GLY . 50621 1 22 18 THR . 50621 1 23 19 THR . 50621 1 24 20 GLN . 50621 1 25 21 THR . 50621 1 26 22 ALA . 50621 1 27 23 CYS . 50621 1 28 24 THR . 50621 1 29 25 ASP . 50621 1 30 26 ASP . 50621 1 31 27 ASN . 50621 1 32 28 ALA . 50621 1 33 29 LEU . 50621 1 34 30 ALA . 50621 1 35 31 TYR . 50621 1 36 32 TYR . 50621 1 37 33 ASN . 50621 1 38 34 THR . 50621 1 39 35 THR . 50621 1 40 36 LYS . 50621 1 41 37 GLY . 50621 1 42 38 GLY . 50621 1 43 39 ARG . 50621 1 44 40 PHE . 50621 1 45 41 VAL . 50621 1 46 42 LEU . 50621 1 47 43 ALA . 50621 1 48 44 LEU . 50621 1 49 45 LEU . 50621 1 50 46 SER . 50621 1 51 47 ASP . 50621 1 52 48 LEU . 50621 1 53 49 GLN . 50621 1 54 50 ASP . 50621 1 55 51 LEU . 50621 1 56 52 LYS . 50621 1 57 53 TRP . 50621 1 58 54 ALA . 50621 1 59 55 ARG . 50621 1 60 56 PHE . 50621 1 61 57 PRO . 50621 1 62 58 LYS . 50621 1 63 59 SER . 50621 1 64 60 ASP . 50621 1 65 61 GLY . 50621 1 66 62 THR . 50621 1 67 63 GLY . 50621 1 68 64 THR . 50621 1 69 65 ILE . 50621 1 70 66 TYR . 50621 1 71 67 THR . 50621 1 72 68 GLU . 50621 1 73 69 LEU . 50621 1 74 70 GLU . 50621 1 75 71 PRO . 50621 1 76 72 PRO . 50621 1 77 73 CYS . 50621 1 78 74 ARG . 50621 1 79 75 PHE . 50621 1 80 76 VAL . 50621 1 81 77 THR . 50621 1 82 78 ASP . 50621 1 83 79 THR . 50621 1 84 80 PRO . 50621 1 85 81 LYS . 50621 1 86 82 GLY . 50621 1 87 83 PRO . 50621 1 88 84 LYS . 50621 1 89 85 VAL . 50621 1 90 86 LYS . 50621 1 91 87 TYR . 50621 1 92 88 LEU . 50621 1 93 89 TYR . 50621 1 94 90 PHE . 50621 1 95 91 ILE . 50621 1 96 92 LYS . 50621 1 97 93 GLY . 50621 1 98 94 LEU . 50621 1 99 95 ASN . 50621 1 100 96 ASN . 50621 1 101 97 LEU . 50621 1 102 98 ASN . 50621 1 103 99 ARG . 50621 1 104 100 GLY . 50621 1 105 101 MET . 50621 1 106 102 VAL . 50621 1 107 103 LEU . 50621 1 108 104 GLY . 50621 1 109 105 SER . 50621 1 110 106 LEU . 50621 1 111 107 ALA . 50621 1 112 108 ALA . 50621 1 113 109 THR . 50621 1 114 110 VAL . 50621 1 115 111 ARG . 50621 1 116 112 LEU . 50621 1 117 113 GLN . 50621 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 50621 1 . ALA 2 2 50621 1 . MET 3 3 50621 1 . GLY 4 4 50621 1 . ASN 5 5 50621 1 . ASN 6 6 50621 1 . GLU 7 7 50621 1 . LEU 8 8 50621 1 . SER 9 9 50621 1 . PRO 10 10 50621 1 . VAL 11 11 50621 1 . ALA 12 12 50621 1 . LEU 13 13 50621 1 . ARG 14 14 50621 1 . GLN 15 15 50621 1 . MET 16 16 50621 1 . SER 17 17 50621 1 . CYS 18 18 50621 1 . ALA 19 19 50621 1 . ALA 20 20 50621 1 . GLY 21 21 50621 1 . THR 22 22 50621 1 . THR 23 23 50621 1 . GLN 24 24 50621 1 . THR 25 25 50621 1 . ALA 26 26 50621 1 . CYS 27 27 50621 1 . THR 28 28 50621 1 . ASP 29 29 50621 1 . ASP 30 30 50621 1 . ASN 31 31 50621 1 . ALA 32 32 50621 1 . LEU 33 33 50621 1 . ALA 34 34 50621 1 . TYR 35 35 50621 1 . TYR 36 36 50621 1 . ASN 37 37 50621 1 . THR 38 38 50621 1 . THR 39 39 50621 1 . LYS 40 40 50621 1 . GLY 41 41 50621 1 . GLY 42 42 50621 1 . ARG 43 43 50621 1 . PHE 44 44 50621 1 . VAL 45 45 50621 1 . LEU 46 46 50621 1 . ALA 47 47 50621 1 . LEU 48 48 50621 1 . LEU 49 49 50621 1 . SER 50 50 50621 1 . ASP 51 51 50621 1 . LEU 52 52 50621 1 . GLN 53 53 50621 1 . ASP 54 54 50621 1 . LEU 55 55 50621 1 . LYS 56 56 50621 1 . TRP 57 57 50621 1 . ALA 58 58 50621 1 . ARG 59 59 50621 1 . PHE 60 60 50621 1 . PRO 61 61 50621 1 . LYS 62 62 50621 1 . SER 63 63 50621 1 . ASP 64 64 50621 1 . GLY 65 65 50621 1 . THR 66 66 50621 1 . GLY 67 67 50621 1 . THR 68 68 50621 1 . ILE 69 69 50621 1 . TYR 70 70 50621 1 . THR 71 71 50621 1 . GLU 72 72 50621 1 . LEU 73 73 50621 1 . GLU 74 74 50621 1 . PRO 75 75 50621 1 . PRO 76 76 50621 1 . CYS 77 77 50621 1 . ARG 78 78 50621 1 . PHE 79 79 50621 1 . VAL 80 80 50621 1 . THR 81 81 50621 1 . ASP 82 82 50621 1 . THR 83 83 50621 1 . PRO 84 84 50621 1 . LYS 85 85 50621 1 . GLY 86 86 50621 1 . PRO 87 87 50621 1 . LYS 88 88 50621 1 . VAL 89 89 50621 1 . LYS 90 90 50621 1 . TYR 91 91 50621 1 . LEU 92 92 50621 1 . TYR 93 93 50621 1 . PHE 94 94 50621 1 . ILE 95 95 50621 1 . LYS 96 96 50621 1 . GLY 97 97 50621 1 . LEU 98 98 50621 1 . ASN 99 99 50621 1 . ASN 100 100 50621 1 . LEU 101 101 50621 1 . ASN 102 102 50621 1 . ARG 103 103 50621 1 . GLY 104 104 50621 1 . MET 105 105 50621 1 . VAL 106 106 50621 1 . LEU 107 107 50621 1 . GLY 108 108 50621 1 . SER 109 109 50621 1 . LEU 110 110 50621 1 . ALA 111 111 50621 1 . ALA 112 112 50621 1 . THR 113 113 50621 1 . VAL 114 114 50621 1 . ARG 115 115 50621 1 . LEU 116 116 50621 1 . GLN 117 117 50621 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 50621 _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 . . . . . . . . . . . . 50621 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 50621 _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 . . . 50621 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50621 _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 B' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 410 . . uM . . . . 50621 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 50621 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 50621 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 50621 1 5 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 50621 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 50621 _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 50621 1 pH 6.8 . pH 50621 1 pressure 1 . atm 50621 1 temperature 298 . K 50621 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50621 _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' . 50621 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 50621 _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 50621 _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 . . . . . . . . . . . . . . . . . 50621 1 2 '3D HNCO' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50621 1 3 '3D HNCA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50621 1 4 '3D HN(CO)CA' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50621 1 5 HNCACB yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50621 1 6 NOESY-HSQC yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50621 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 1 '2D 1H-15N HSQC' 5.HSQC.zip . 'NMR experiment directory' . . 50621 1 3 '3D HNCA' '4 HNCA.zip' . 'NMR experiment directory' . . 50621 1 5 HNCACB 6.HNCACB.zip . 'NMR experiment directory' . . 50621 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50621 _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 50621 _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 . . . . . . 50621 1 H 1 water protons . . . . ppm 4.75 na direct 1 . . . . . 50621 1 N 15 water protons . . . . ppm 4.75 na indirect . . . . . . 50621 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 50621 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Nsp9_2B_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' . . . 50621 1 2 '3D HNCO' . . . 50621 1 3 '3D HNCA' . . . 50621 1 4 '3D HN(CO)CA' . . . 50621 1 5 HNCACB . . . 50621 1 6 NOESY-HSQC . . . 50621 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 . . 50621 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 13 177.8748919 0.002569047092 . 1 . . . . B -2 ALA C . 50621 1 2 . 1 . 1 2 2 ALA CA C 13 52.73268848 0.002413184621 . 1 . . . . B -2 ALA CA . 50621 1 3 . 1 . 1 2 2 ALA CB C 13 19.40150518 0 . 1 . . . . B -2 ALA CB . 50621 1 4 . 1 . 1 3 3 MET H H 1 8.533666291 0.000774393115 . 1 . . . . B -1 MET H . 50621 1 5 . 1 . 1 3 3 MET CA C 13 55.56617871 0.01144021523 . 1 . . . . B -1 MET CA . 50621 1 6 . 1 . 1 3 3 MET CB C 13 32.86028163 0 . 1 . . . . B -1 MET CB . 50621 1 7 . 1 . 1 3 3 MET N N 15 119.488425 0.04113219794 . 1 . . . . B -1 MET N . 50621 1 8 . 1 . 1 4 4 GLY H H 1 8.403567017 0.0006058641241 . 1 . . . . B 0 GLY H . 50621 1 9 . 1 . 1 4 4 GLY C C 13 173.8454073 0.003537080202 . 1 . . . . B 0 GLY C . 50621 1 10 . 1 . 1 4 4 GLY CA C 13 45.36547883 0.008417975906 . 1 . . . . B 0 GLY CA . 50621 1 11 . 1 . 1 4 4 GLY N N 15 110.007962 0.007976913147 . 1 . . . . B 0 GLY N . 50621 1 12 . 1 . 1 5 5 ASN H H 1 8.391087547 0.002293452363 . 1 . . . . B 1 ASN H . 50621 1 13 . 1 . 1 5 5 ASN C C 13 175.1244611 0 . 1 . . . . B 1 ASN C . 50621 1 14 . 1 . 1 5 5 ASN CA C 13 53.39776697 0.01823479426 . 1 . . . . B 1 ASN CA . 50621 1 15 . 1 . 1 5 5 ASN CB C 13 38.95163375 0 . 1 . . . . B 1 ASN CB . 50621 1 16 . 1 . 1 5 5 ASN N N 15 118.7806873 0.02154662374 . 1 . . . . B 1 ASN N . 50621 1 17 . 1 . 1 6 6 ASN H H 1 8.51439914 0.00181428934 . 1 . . . . B 2 ASN H . 50621 1 18 . 1 . 1 6 6 ASN C C 13 175.1006028 0.001795453435 . 1 . . . . B 2 ASN C . 50621 1 19 . 1 . 1 6 6 ASN CA C 13 53.5330187 0.03021682752 . 1 . . . . B 2 ASN CA . 50621 1 20 . 1 . 1 6 6 ASN CB C 13 38.90898966 0.01209359902 . 1 . . . . B 2 ASN CB . 50621 1 21 . 1 . 1 6 6 ASN N N 15 119.108038 0.01139289459 . 1 . . . . B 2 ASN N . 50621 1 22 . 1 . 1 7 7 GLU H H 1 8.345789032 0.001760310488 . 1 . . . . B 3 GLU H . 50621 1 23 . 1 . 1 7 7 GLU C C 13 176.3198099 0 . 1 . . . . B 3 GLU C . 50621 1 24 . 1 . 1 7 7 GLU CA C 13 56.87769415 0.02573248417 . 1 . . . . B 3 GLU CA . 50621 1 25 . 1 . 1 7 7 GLU CB C 13 30.16976521 0.01916366645 . 1 . . . . B 3 GLU CB . 50621 1 26 . 1 . 1 7 7 GLU N N 15 120.7344021 0.01198246219 . 1 . . . . B 3 GLU N . 50621 1 27 . 1 . 1 8 8 LEU H H 1 8.184566112 0.002280529733 . 1 . . . . B 4 LEU H . 50621 1 28 . 1 . 1 8 8 LEU C C 13 176.9854026 0 . 1 . . . . B 4 LEU C . 50621 1 29 . 1 . 1 8 8 LEU CA C 13 54.95867872 0.01192337524 . 1 . . . . B 4 LEU CA . 50621 1 30 . 1 . 1 8 8 LEU CB C 13 42.39194067 0.0002387130826 . 1 . . . . B 4 LEU CB . 50621 1 31 . 1 . 1 8 8 LEU N N 15 122.3895003 0.01112263564 . 1 . . . . B 4 LEU N . 50621 1 32 . 1 . 1 9 9 SER H H 1 8.175867493 0.01781932875 . 1 . . . . B 5 SER H . 50621 1 33 . 1 . 1 9 9 SER C C 13 172.926 0 . 1 . . . . B 5 SER C . 50621 1 34 . 1 . 1 9 9 SER CA C 13 56.25231906 0.0004273674146 . 1 . . . . B 5 SER CA . 50621 1 35 . 1 . 1 9 9 SER CB C 13 63.44319466 0 . 1 . . . . B 5 SER CB . 50621 1 36 . 1 . 1 9 9 SER N N 15 117.6809747 0.07069587032 . 1 . . . . B 5 SER N . 50621 1 37 . 1 . 1 10 10 PRO C C 13 176.7259012 0.004488630853 . 1 . . . . B 6 PRO C . 50621 1 38 . 1 . 1 10 10 PRO CA C 13 63.46464954 0.03901225945 . 1 . . . . B 6 PRO CA . 50621 1 39 . 1 . 1 11 11 VAL H H 1 7.92238574 0.001217935858 . 1 . . . . B 7 VAL H . 50621 1 40 . 1 . 1 11 11 VAL C C 13 175.3926198 0.02036877064 . 1 . . . . B 7 VAL C . 50621 1 41 . 1 . 1 11 11 VAL CA C 13 61.93970589 0.04302456768 . 1 . . . . B 7 VAL CA . 50621 1 42 . 1 . 1 11 11 VAL CB C 13 32.7667954 0.02898227912 . 1 . . . . B 7 VAL CB . 50621 1 43 . 1 . 1 11 11 VAL N N 15 118.52236 0.008823508882 . 1 . . . . B 7 VAL N . 50621 1 44 . 1 . 1 12 12 ALA H H 1 8.079189487 0.001443630737 . 1 . . . . B 8 ALA H . 50621 1 45 . 1 . 1 12 12 ALA C C 13 177.2179652 0.003709823981 . 1 . . . . B 8 ALA C . 50621 1 46 . 1 . 1 12 12 ALA CA C 13 52.02506316 0.06354414146 . 1 . . . . B 8 ALA CA . 50621 1 47 . 1 . 1 12 12 ALA CB C 13 19.48607233 0.06164594306 . 1 . . . . B 8 ALA CB . 50621 1 48 . 1 . 1 12 12 ALA N N 15 127.0699154 0.0064094184 . 1 . . . . B 8 ALA N . 50621 1 49 . 1 . 1 13 13 LEU H H 1 8.072360083 0.001727481422 . 1 . . . . B 9 LEU H . 50621 1 50 . 1 . 1 13 13 LEU C C 13 176.6316813 0 . 1 . . . . B 9 LEU C . 50621 1 51 . 1 . 1 13 13 LEU CA C 13 54.6313517 0.01317601718 . 1 . . . . B 9 LEU CA . 50621 1 52 . 1 . 1 13 13 LEU CB C 13 43.09121416 0 . 1 . . . . B 9 LEU CB . 50621 1 53 . 1 . 1 13 13 LEU N N 15 120.7090983 0.02381693938 . 1 . . . . B 9 LEU N . 50621 1 54 . 1 . 1 14 14 ARG H H 1 8.051265135 0.002090686454 . 1 . . . . B 10 ARG H . 50621 1 55 . 1 . 1 14 14 ARG C C 13 174.2660786 0 . 1 . . . . B 10 ARG C . 50621 1 56 . 1 . 1 14 14 ARG CA C 13 54.69260798 0.05868296846 . 1 . . . . B 10 ARG CA . 50621 1 57 . 1 . 1 14 14 ARG N N 15 122.2377548 0.01824640324 . 1 . . . . B 10 ARG N . 50621 1 58 . 1 . 1 15 15 GLN H H 1 8.249345462 0.001151231266 . 1 . . . . B 11 GLN H . 50621 1 59 . 1 . 1 15 15 GLN C C 13 176.1798468 0 . 1 . . . . B 11 GLN C . 50621 1 60 . 1 . 1 15 15 GLN CA C 13 53.83426826 0.004456944448 . 1 . . . . B 11 GLN CA . 50621 1 61 . 1 . 1 15 15 GLN CB C 13 33.78318363 0 . 1 . . . . B 11 GLN CB . 50621 1 62 . 1 . 1 15 15 GLN N N 15 115.2262331 0.02341204497 . 1 . . . . B 11 GLN N . 50621 1 63 . 1 . 1 16 16 MET H H 1 9.077646356 0.002200700694 . 1 . . . . B 12 MET H . 50621 1 64 . 1 . 1 16 16 MET C C 13 173.9132744 0 . 1 . . . . B 12 MET C . 50621 1 65 . 1 . 1 16 16 MET CA C 13 54.44055629 0.06303248826 . 1 . . . . B 12 MET CA . 50621 1 66 . 1 . 1 16 16 MET N N 15 118.6454637 0.05266368206 . 1 . . . . B 12 MET N . 50621 1 67 . 1 . 1 17 17 SER H H 1 8.913991635 0.002851805514 . 1 . . . . B 13 SER H . 50621 1 68 . 1 . 1 17 17 SER C C 13 174.077 0 . 1 . . . . B 13 SER C . 50621 1 69 . 1 . 1 17 17 SER CA C 13 59.26361103 0.04565634364 . 1 . . . . B 13 SER CA . 50621 1 70 . 1 . 1 17 17 SER CB C 13 63.98234605 0 . 1 . . . . B 13 SER CB . 50621 1 71 . 1 . 1 17 17 SER N N 15 119.4078928 0.03458525295 . 1 . . . . B 13 SER N . 50621 1 72 . 1 . 1 18 18 CYS H H 1 8.694932929 0.001378431892 . 1 . . . . B 14 CYS H . 50621 1 73 . 1 . 1 18 18 CYS C C 13 170.4079215 0 . 1 . . . . B 14 CYS C . 50621 1 74 . 1 . 1 18 18 CYS CA C 13 57.01921328 0.008781471918 . 1 . . . . B 14 CYS CA . 50621 1 75 . 1 . 1 18 18 CYS CB C 13 31.50639585 0.0639256888 . 1 . . . . B 14 CYS CB . 50621 1 76 . 1 . 1 18 18 CYS N N 15 118.8523214 0.0100100591 . 1 . . . . B 14 CYS N . 50621 1 77 . 1 . 1 19 19 ALA H H 1 7.793261753 0.002706544285 . 1 . . . . B 15 ALA H . 50621 1 78 . 1 . 1 19 19 ALA C C 13 175.441 0 . 1 . . . . B 15 ALA C . 50621 1 79 . 1 . 1 19 19 ALA CA C 13 50.95733458 0.05715018465 . 1 . . . . B 15 ALA CA . 50621 1 80 . 1 . 1 19 19 ALA CB C 13 21.20490543 0.1002302828 . 1 . . . . B 15 ALA CB . 50621 1 81 . 1 . 1 19 19 ALA N N 15 122.3051038 0.01138598344 . 1 . . . . B 15 ALA N . 50621 1 82 . 1 . 1 20 20 ALA H H 1 8.968820799 0.004090193997 . 1 . . . . B 16 ALA H . 50621 1 83 . 1 . 1 20 20 ALA C C 13 177.6226297 0 . 1 . . . . B 16 ALA C . 50621 1 84 . 1 . 1 20 20 ALA CA C 13 51.00494496 0.03574497622 . 1 . . . . B 16 ALA CA . 50621 1 85 . 1 . 1 20 20 ALA CB C 13 24.42504153 0 . 1 . . . . B 16 ALA CB . 50621 1 86 . 1 . 1 20 20 ALA N N 15 124.1559771 0.009526025185 . 1 . . . . B 16 ALA N . 50621 1 87 . 1 . 1 21 21 GLY H H 1 8.932873625 0.003250605918 . 1 . . . . B 17 GLY H . 50621 1 88 . 1 . 1 21 21 GLY C C 13 174.4623584 0 . 1 . . . . B 17 GLY C . 50621 1 89 . 1 . 1 21 21 GLY CA C 13 45.84630278 0.001619809861 . 1 . . . . B 17 GLY CA . 50621 1 90 . 1 . 1 21 21 GLY N N 15 107.4574025 0.02474737424 . 1 . . . . B 17 GLY N . 50621 1 91 . 1 . 1 22 22 THR H H 1 9.356205957 0.007254002854 . 1 . . . . B 18 THR H . 50621 1 92 . 1 . 1 22 22 THR C C 13 173.6029252 0 . 1 . . . . B 18 THR C . 50621 1 93 . 1 . 1 22 22 THR CA C 13 64.99779472 0 . 1 . . . . B 18 THR CA . 50621 1 94 . 1 . 1 22 22 THR N N 15 116.4079895 0.03941064449 . 1 . . . . B 18 THR N . 50621 1 95 . 1 . 1 23 23 THR H H 1 7.24831182 0.003455098128 . 1 . . . . B 19 THR H . 50621 1 96 . 1 . 1 23 23 THR C C 13 174.4494418 0 . 1 . . . . B 19 THR C . 50621 1 97 . 1 . 1 23 23 THR CA C 13 59.13529544 0.07493829147 . 1 . . . . B 19 THR CA . 50621 1 98 . 1 . 1 23 23 THR CB C 13 72.19330903 0 . 1 . . . . B 19 THR CB . 50621 1 99 . 1 . 1 23 23 THR N N 15 108.468968 0.01796695953 . 1 . . . . B 19 THR N . 50621 1 100 . 1 . 1 24 24 GLN H H 1 8.540625348 0.004988864613 . 1 . . . . B 20 GLN H . 50621 1 101 . 1 . 1 24 24 GLN C C 13 178.0928698 0 . 1 . . . . B 20 GLN C . 50621 1 102 . 1 . 1 24 24 GLN CA C 13 59.77961319 0.1038246412 . 1 . . . . B 20 GLN CA . 50621 1 103 . 1 . 1 24 24 GLN CB C 13 26.90374863 0 . 1 . . . . B 20 GLN CB . 50621 1 104 . 1 . 1 24 24 GLN N N 15 120.0265079 0.07092385832 . 1 . . . . B 20 GLN N . 50621 1 105 . 1 . 1 25 25 THR H H 1 7.518087241 0.004822598991 . 1 . . . . B 21 THR H . 50621 1 106 . 1 . 1 25 25 THR C C 13 174.6329351 0 . 1 . . . . B 21 THR C . 50621 1 107 . 1 . 1 25 25 THR CA C 13 63.36355163 0.0896639352 . 1 . . . . B 21 THR CA . 50621 1 108 . 1 . 1 25 25 THR CB C 13 68.70620292 0 . 1 . . . . B 21 THR CB . 50621 1 109 . 1 . 1 25 25 THR N N 15 108.1860958 0.01417781859 . 1 . . . . B 21 THR N . 50621 1 110 . 1 . 1 26 26 ALA H H 1 7.300074921 0.002010426585 . 1 . . . . B 22 ALA H . 50621 1 111 . 1 . 1 26 26 ALA C C 13 177.1973396 0.003534366939 . 1 . . . . B 22 ALA C . 50621 1 112 . 1 . 1 26 26 ALA CA C 13 51.69729992 0.004267160819 . 1 . . . . B 22 ALA CA . 50621 1 113 . 1 . 1 26 26 ALA CB C 13 19.31864428 0 . 1 . . . . B 22 ALA CB . 50621 1 114 . 1 . 1 26 26 ALA N N 15 122.8828827 0.02352281503 . 1 . . . . B 22 ALA N . 50621 1 115 . 1 . 1 27 27 CYS H H 1 7.363412534 0.003428114107 . 1 . . . . B 23 CYS H . 50621 1 116 . 1 . 1 27 27 CYS C C 13 174.33963 0.009157101131 . 1 . . . . B 23 CYS C . 50621 1 117 . 1 . 1 27 27 CYS CA C 13 59.87889537 0.07302860157 . 1 . . . . B 23 CYS CA . 50621 1 118 . 1 . 1 27 27 CYS CB C 13 27.09509022 0.04724166229 . 1 . . . . B 23 CYS CB . 50621 1 119 . 1 . 1 27 27 CYS N N 15 118.2361526 0.02673365808 . 1 . . . . B 23 CYS N . 50621 1 120 . 1 . 1 28 28 THR H H 1 8.398784429 0.001449010348 . 1 . . . . B 24 THR H . 50621 1 121 . 1 . 1 28 28 THR C C 13 173.3397009 0 . 1 . . . . B 24 THR C . 50621 1 122 . 1 . 1 28 28 THR CA C 13 61.35958107 0.04098559106 . 1 . . . . B 24 THR CA . 50621 1 123 . 1 . 1 28 28 THR CB C 13 70.42568389 0.00195789221 . 1 . . . . B 24 THR CB . 50621 1 124 . 1 . 1 28 28 THR N N 15 118.307768 0.01334807599 . 1 . . . . B 24 THR N . 50621 1 125 . 1 . 1 29 29 ASP H H 1 8.310382994 0.0016842278 . 1 . . . . B 25 ASP H . 50621 1 126 . 1 . 1 29 29 ASP C C 13 175.7321866 0.01710624568 . 1 . . . . B 25 ASP C . 50621 1 127 . 1 . 1 29 29 ASP CA C 13 54.43770869 0.03299791703 . 1 . . . . B 25 ASP CA . 50621 1 128 . 1 . 1 29 29 ASP CB C 13 42.52201781 0.008723953974 . 1 . . . . B 25 ASP CB . 50621 1 129 . 1 . 1 29 29 ASP N N 15 122.6940173 0.006712049542 . 1 . . . . B 25 ASP N . 50621 1 130 . 1 . 1 30 30 ASP H H 1 8.54834681 0.002219323176 . 1 . . . . B 26 ASP H . 50621 1 131 . 1 . 1 30 30 ASP C C 13 176.3492081 0 . 1 . . . . B 26 ASP C . 50621 1 132 . 1 . 1 30 30 ASP CA C 13 55.65825891 0.1223563073 . 1 . . . . B 26 ASP CA . 50621 1 133 . 1 . 1 30 30 ASP CB C 13 39.47453318 0 . 1 . . . . B 26 ASP CB . 50621 1 134 . 1 . 1 30 30 ASP N N 15 120.1876378 0.04133429247 . 1 . . . . B 26 ASP N . 50621 1 135 . 1 . 1 31 31 ASN H H 1 8.589890026 0.003166682326 . 1 . . . . B 27 ASN H . 50621 1 136 . 1 . 1 31 31 ASN C C 13 174.6491071 0 . 1 . . . . B 27 ASN C . 50621 1 137 . 1 . 1 31 31 ASN CA C 13 52.58283879 0.1436945737 . 1 . . . . B 27 ASN CA . 50621 1 138 . 1 . 1 31 31 ASN CB C 13 38.52412193 0 . 1 . . . . B 27 ASN CB . 50621 1 139 . 1 . 1 31 31 ASN N N 15 120.6918988 0.06520651711 . 1 . . . . B 27 ASN N . 50621 1 140 . 1 . 1 32 32 ALA H H 1 8.370496245 0.002278281644 . 1 . . . . B 28 ALA H . 50621 1 141 . 1 . 1 32 32 ALA C C 13 174.8890515 0.004471733616 . 1 . . . . B 28 ALA C . 50621 1 142 . 1 . 1 32 32 ALA CA C 13 51.34455536 0.02900125438 . 1 . . . . B 28 ALA CA . 50621 1 143 . 1 . 1 32 32 ALA CB C 13 22.27541739 0 . 1 . . . . B 28 ALA CB . 50621 1 144 . 1 . 1 32 32 ALA N N 15 121.6436505 0.01937908389 . 1 . . . . B 28 ALA N . 50621 1 145 . 1 . 1 33 33 LEU H H 1 8.633 0 . 1 . . . . B 29 LEU H . 50621 1 146 . 1 . 1 33 33 LEU C C 13 174.9385034 0 . 1 . . . . B 29 LEU C . 50621 1 147 . 1 . 1 33 33 LEU CA C 13 53.60289184 0 . 1 . . . . B 29 LEU CA . 50621 1 148 . 1 . 1 33 33 LEU N N 15 121.167902 0.03386958565 . 1 . . . . B 29 LEU N . 50621 1 149 . 1 . 1 34 34 ALA H H 1 9.622324253 0.003022899617 . 1 . . . . B 30 ALA H . 50621 1 150 . 1 . 1 34 34 ALA C C 13 177.5051096 0 . 1 . . . . B 30 ALA C . 50621 1 151 . 1 . 1 34 34 ALA CA C 13 50.2794444 0 . 1 . . . . B 30 ALA CA . 50621 1 152 . 1 . 1 34 34 ALA N N 15 125.6460625 0.0232625648 . 1 . . . . B 30 ALA N . 50621 1 153 . 1 . 1 35 35 TYR H H 1 9.097707915 0.006234836384 . 1 . . . . B 31 TYR H . 50621 1 154 . 1 . 1 35 35 TYR C C 13 176.246826 0 . 1 . . . . B 31 TYR C . 50621 1 155 . 1 . 1 35 35 TYR CA C 13 57.09370526 0 . 1 . . . . B 31 TYR CA . 50621 1 156 . 1 . 1 35 35 TYR N N 15 120.6785861 0.01837625674 . 1 . . . . B 31 TYR N . 50621 1 157 . 1 . 1 36 36 TYR H H 1 9.174094775 0.001312332502 . 1 . . . . B 32 TYR H . 50621 1 158 . 1 . 1 36 36 TYR C C 13 172.1485217 0 . 1 . . . . B 32 TYR C . 50621 1 159 . 1 . 1 36 36 TYR CA C 13 55.59941465 0 . 1 . . . . B 32 TYR CA . 50621 1 160 . 1 . 1 36 36 TYR N N 15 119.6809039 0.01546242305 . 1 . . . . B 32 TYR N . 50621 1 161 . 1 . 1 37 37 ASN H H 1 8.957293944 0.004104298683 . 1 . . . . B 33 ASN H . 50621 1 162 . 1 . 1 37 37 ASN C C 13 174.9659413 0 . 1 . . . . B 33 ASN C . 50621 1 163 . 1 . 1 37 37 ASN CA C 13 50.98152357 0.01171767763 . 1 . . . . B 33 ASN CA . 50621 1 164 . 1 . 1 37 37 ASN CB C 13 41.91545314 0 . 1 . . . . B 33 ASN CB . 50621 1 165 . 1 . 1 37 37 ASN N N 15 118.0928557 0.01959654819 . 1 . . . . B 33 ASN N . 50621 1 166 . 1 . 1 38 38 THR H H 1 8.469746617 0.001360758903 . 1 . . . . B 34 THR H . 50621 1 167 . 1 . 1 38 38 THR C C 13 174.276843 0 . 1 . . . . B 34 THR C . 50621 1 168 . 1 . 1 38 38 THR CA C 13 62.08185748 0.06613242666 . 1 . . . . B 34 THR CA . 50621 1 169 . 1 . 1 38 38 THR CB C 13 69.66773447 0 . 1 . . . . B 34 THR CB . 50621 1 170 . 1 . 1 38 38 THR N N 15 116.8233016 0.01579653327 . 1 . . . . B 34 THR N . 50621 1 171 . 1 . 1 39 39 THR H H 1 8.380005929 0.003638585505 . 1 . . . . B 35 THR H . 50621 1 172 . 1 . 1 39 39 THR C C 13 175.4304533 0 . 1 . . . . B 35 THR C . 50621 1 173 . 1 . 1 39 39 THR CA C 13 60.58550501 0.02729542395 . 1 . . . . B 35 THR CA . 50621 1 174 . 1 . 1 39 39 THR CB C 13 71.53783156 0 . 1 . . . . B 35 THR CB . 50621 1 175 . 1 . 1 39 39 THR N N 15 117.4702722 0.03245227519 . 1 . . . . B 35 THR N . 50621 1 176 . 1 . 1 40 40 LYS H H 1 8.052456521 0.002048266998 . 1 . . . . B 36 LYS H . 50621 1 177 . 1 . 1 40 40 LYS C C 13 178.4168311 0 . 1 . . . . B 36 LYS C . 50621 1 178 . 1 . 1 40 40 LYS CA C 13 58.28623013 0 . 1 . . . . B 36 LYS CA . 50621 1 179 . 1 . 1 40 40 LYS N N 15 122.9784276 0.03199001752 . 1 . . . . B 36 LYS N . 50621 1 180 . 1 . 1 41 41 GLY H H 1 8.742796955 0.001959623773 . 1 . . . . B 37 GLY H . 50621 1 181 . 1 . 1 41 41 GLY C C 13 174.0239145 0.01451091322 . 1 . . . . B 37 GLY C . 50621 1 182 . 1 . 1 41 41 GLY CA C 13 45.25193689 0.1274161879 . 1 . . . . B 37 GLY CA . 50621 1 183 . 1 . 1 41 41 GLY N N 15 113.428076 0.01757667347 . 1 . . . . B 37 GLY N . 50621 1 184 . 1 . 1 42 42 GLY H H 1 7.73752367 0.004587648626 . 1 . . . . B 38 GLY H . 50621 1 185 . 1 . 1 42 42 GLY C C 13 172.5079428 0 . 1 . . . . B 38 GLY C . 50621 1 186 . 1 . 1 42 42 GLY CA C 13 44.5529257 0.02537280402 . 1 . . . . B 38 GLY CA . 50621 1 187 . 1 . 1 42 42 GLY N N 15 108.8503875 0.01779121369 . 1 . . . . B 38 GLY N . 50621 1 188 . 1 . 1 43 43 ARG H H 1 8.288797403 0.002077348379 . 1 . . . . B 39 ARG H . 50621 1 189 . 1 . 1 43 43 ARG C C 13 175.0934715 0 . 1 . . . . B 39 ARG C . 50621 1 190 . 1 . 1 43 43 ARG CA C 13 56.21093929 0.009623014054 . 1 . . . . B 39 ARG CA . 50621 1 191 . 1 . 1 43 43 ARG CB C 13 31.502229 0 . 1 . . . . B 39 ARG CB . 50621 1 192 . 1 . 1 43 43 ARG N N 15 121.0318402 0.03806749141 . 1 . . . . B 39 ARG N . 50621 1 193 . 1 . 1 44 44 PHE H H 1 9.067761417 0.001691902283 . 1 . . . . B 40 PHE H . 50621 1 194 . 1 . 1 44 44 PHE C C 13 174.1273727 0 . 1 . . . . B 40 PHE C . 50621 1 195 . 1 . 1 44 44 PHE CA C 13 56.22008444 0.01967376874 . 1 . . . . B 40 PHE CA . 50621 1 196 . 1 . 1 44 44 PHE N N 15 126.5660461 0.009737221289 . 1 . . . . B 40 PHE N . 50621 1 197 . 1 . 1 45 45 VAL H H 1 8.12582979 0.001870569732 . 1 . . . . B 41 VAL H . 50621 1 198 . 1 . 1 45 45 VAL C C 13 174.2480949 0 . 1 . . . . B 41 VAL C . 50621 1 199 . 1 . 1 45 45 VAL CA C 13 63.34781102 0 . 1 . . . . B 41 VAL CA . 50621 1 200 . 1 . 1 45 45 VAL N N 15 126.9491788 0.01274004571 . 1 . . . . B 41 VAL N . 50621 1 201 . 1 . 1 46 46 LEU H H 1 8.712996741 0.001643107542 . 1 . . . . B 42 LEU H . 50621 1 202 . 1 . 1 46 46 LEU C C 13 176.1087848 0 . 1 . . . . B 42 LEU C . 50621 1 203 . 1 . 1 46 46 LEU CA C 13 56.29674847 0 . 1 . . . . B 42 LEU CA . 50621 1 204 . 1 . 1 46 46 LEU N N 15 123.7564007 0.0232647603 . 1 . . . . B 42 LEU N . 50621 1 205 . 1 . 1 47 47 ALA H H 1 7.492866867 0.002051212595 . 1 . . . . B 43 ALA H . 50621 1 206 . 1 . 1 47 47 ALA C C 13 174.5405488 0.005844087887 . 1 . . . . B 43 ALA C . 50621 1 207 . 1 . 1 47 47 ALA CA C 13 51.05060751 0.03831880166 . 1 . . . . B 43 ALA CA . 50621 1 208 . 1 . 1 47 47 ALA CB C 13 24.26896224 0 . 1 . . . . B 43 ALA CB . 50621 1 209 . 1 . 1 47 47 ALA N N 15 114.9889574 0.00871708063 . 1 . . . . B 43 ALA N . 50621 1 210 . 1 . 1 48 48 LEU H H 1 9.487235979 0.003410700821 . 1 . . . . B 44 LEU H . 50621 1 211 . 1 . 1 48 48 LEU C C 13 175.181177 0 . 1 . . . . B 44 LEU C . 50621 1 212 . 1 . 1 48 48 LEU CA C 13 53.8546294 0.001051559245 . 1 . . . . B 44 LEU CA . 50621 1 213 . 1 . 1 48 48 LEU CB C 13 47.22952143 0 . 1 . . . . B 44 LEU CB . 50621 1 214 . 1 . 1 48 48 LEU N N 15 120.5904972 0.03870617427 . 1 . . . . B 44 LEU N . 50621 1 215 . 1 . 1 49 49 LEU H H 1 9.57094311 0.001604115836 . 1 . . . . B 45 LEU H . 50621 1 216 . 1 . 1 49 49 LEU C C 13 177.1734874 0 . 1 . . . . B 45 LEU C . 50621 1 217 . 1 . 1 49 49 LEU CA C 13 53.51258919 0.07642576316 . 1 . . . . B 45 LEU CA . 50621 1 218 . 1 . 1 49 49 LEU CB C 13 47.15470388 0 . 1 . . . . B 45 LEU CB . 50621 1 219 . 1 . 1 49 49 LEU N N 15 122.465866 0.00774774394 . 1 . . . . B 45 LEU N . 50621 1 220 . 1 . 1 50 50 SER H H 1 9.405038658 0.007756823061 . 1 . . . . B 46 SER H . 50621 1 221 . 1 . 1 50 50 SER C C 13 172.781 0 . 1 . . . . B 46 SER C . 50621 1 222 . 1 . 1 50 50 SER CA C 13 57.017384 0.003033136163 . 1 . . . . B 46 SER CA . 50621 1 223 . 1 . 1 50 50 SER CB C 13 65.99233509 0 . 1 . . . . B 46 SER CB . 50621 1 224 . 1 . 1 50 50 SER N N 15 117.6365557 0.09506482884 . 1 . . . . B 46 SER N . 50621 1 225 . 1 . 1 51 51 ASP H H 1 8.943448307 0.001710584063 . 1 . . . . B 47 ASP H . 50621 1 226 . 1 . 1 51 51 ASP C C 13 176.627336 0 . 1 . . . . B 47 ASP C . 50621 1 227 . 1 . 1 51 51 ASP CA C 13 55.9748456 0.01965445786 . 1 . . . . B 47 ASP CA . 50621 1 228 . 1 . 1 51 51 ASP CB C 13 41.28524146 0 . 1 . . . . B 47 ASP CB . 50621 1 229 . 1 . 1 51 51 ASP N N 15 124.2074295 0.02450172125 . 1 . . . . B 47 ASP N . 50621 1 230 . 1 . 1 52 52 LEU H H 1 8.449687501 0.00231780457 . 1 . . . . B 48 LEU H . 50621 1 231 . 1 . 1 52 52 LEU C C 13 178.1671893 0 . 1 . . . . B 48 LEU C . 50621 1 232 . 1 . 1 52 52 LEU CA C 13 54.85104585 0.03393567322 . 1 . . . . B 48 LEU CA . 50621 1 233 . 1 . 1 52 52 LEU CB C 13 42.71042047 0 . 1 . . . . B 48 LEU CB . 50621 1 234 . 1 . 1 52 52 LEU N N 15 119.664159 0.04071164024 . 1 . . . . B 48 LEU N . 50621 1 235 . 1 . 1 53 53 GLN C C 13 174.7152923 0 . 1 . . . . B 49 GLN C . 50621 1 236 . 1 . 1 53 53 GLN CA C 13 56.21252188 0 . 1 . . . . B 49 GLN CA . 50621 1 237 . 1 . 1 54 54 ASP H H 1 7.992660648 0.001717465818 . 1 . . . . B 50 ASP H . 50621 1 238 . 1 . 1 54 54 ASP C C 13 175.7684407 0 . 1 . . . . B 50 ASP C . 50621 1 239 . 1 . 1 54 54 ASP CA C 13 53.35517994 0 . 1 . . . . B 50 ASP CA . 50621 1 240 . 1 . 1 54 54 ASP N N 15 116.9050742 0.006177971119 . 1 . . . . B 50 ASP N . 50621 1 241 . 1 . 1 55 55 LEU H H 1 7.68228447 0.002387053715 . 1 . . . . B 51 LEU H . 50621 1 242 . 1 . 1 55 55 LEU C C 13 176.0048121 0 . 1 . . . . B 51 LEU C . 50621 1 243 . 1 . 1 55 55 LEU CA C 13 55.80779223 0.003958164791 . 1 . . . . B 51 LEU CA . 50621 1 244 . 1 . 1 55 55 LEU CB C 13 41.09586551 0 . 1 . . . . B 51 LEU CB . 50621 1 245 . 1 . 1 55 55 LEU N N 15 117.2786275 0.01300311832 . 1 . . . . B 51 LEU N . 50621 1 246 . 1 . 1 56 56 LYS H H 1 7.985213652 0.0009370837223 . 1 . . . . B 52 LYS H . 50621 1 247 . 1 . 1 56 56 LYS C C 13 173.9367317 0 . 1 . . . . B 52 LYS C . 50621 1 248 . 1 . 1 56 56 LYS CA C 13 56.57727289 0 . 1 . . . . B 52 LYS CA . 50621 1 249 . 1 . 1 56 56 LYS N N 15 118.3184828 0.01317625868 . 1 . . . . B 52 LYS N . 50621 1 250 . 1 . 1 57 57 TRP H H 1 7.995902163 0.001871027218 . 1 . . . . B 53 TRP H . 50621 1 251 . 1 . 1 57 57 TRP C C 13 173.8070143 0 . 1 . . . . B 53 TRP C . 50621 1 252 . 1 . 1 57 57 TRP CA C 13 55.38137404 0.05463309086 . 1 . . . . B 53 TRP CA . 50621 1 253 . 1 . 1 57 57 TRP CB C 13 34.69109832 0 . 1 . . . . B 53 TRP CB . 50621 1 254 . 1 . 1 57 57 TRP N N 15 117.5424977 0.01042406172 . 1 . . . . B 53 TRP N . 50621 1 255 . 1 . 1 58 58 ALA H H 1 9.02773486 0.004733321855 . 1 . . . . B 54 ALA H . 50621 1 256 . 1 . 1 58 58 ALA C C 13 174.5220961 0 . 1 . . . . B 54 ALA C . 50621 1 257 . 1 . 1 58 58 ALA CA C 13 50.68641505 0.05364404522 . 1 . . . . B 54 ALA CA . 50621 1 258 . 1 . 1 58 58 ALA CB C 13 24.23673168 0.002536752573 . 1 . . . . B 54 ALA CB . 50621 1 259 . 1 . 1 58 58 ALA N N 15 120.912136 0.03985921124 . 1 . . . . B 54 ALA N . 50621 1 260 . 1 . 1 59 59 ARG H H 1 8.255900146 0.004295591587 . 1 . . . . B 55 ARG H . 50621 1 261 . 1 . 1 59 59 ARG C C 13 174.0370038 0.009878536423 . 1 . . . . B 55 ARG C . 50621 1 262 . 1 . 1 59 59 ARG CA C 13 54.03241848 0.003526820175 . 1 . . . . B 55 ARG CA . 50621 1 263 . 1 . 1 59 59 ARG CB C 13 33.87105141 0.06474668283 . 1 . . . . B 55 ARG CB . 50621 1 264 . 1 . 1 59 59 ARG N N 15 121.550 0 . 1 . . . . B 55 ARG N . 50621 1 265 . 1 . 1 60 60 PHE H H 1 8.684732398 0.003590943422 . 1 . . . . B 56 PHE H . 50621 1 266 . 1 . 1 60 60 PHE C C 13 172.572 0 . 1 . . . . B 56 PHE C . 50621 1 267 . 1 . 1 60 60 PHE CA C 13 54.50872698 0.02519262449 . 1 . . . . B 56 PHE CA . 50621 1 268 . 1 . 1 60 60 PHE CB C 13 40.81935472 0 . 1 . . . . B 56 PHE CB . 50621 1 269 . 1 . 1 60 60 PHE N N 15 123.198 0 . 1 . . . . B 56 PHE N . 50621 1 270 . 1 . 1 61 61 PRO C C 13 177.7674676 0 . 1 . . . . B 57 PRO C . 50621 1 271 . 1 . 1 61 61 PRO CA C 13 62.69396851 0.007971896296 . 1 . . . . B 57 PRO CA . 50621 1 272 . 1 . 1 62 62 LYS H H 1 8.739861246 0.0009367110599 . 1 . . . . B 58 LYS H . 50621 1 273 . 1 . 1 62 62 LYS C C 13 172.1558404 0 . 1 . . . . B 58 LYS C . 50621 1 274 . 1 . 1 62 62 LYS CA C 13 56.67089185 0 . 1 . . . . B 58 LYS CA . 50621 1 275 . 1 . 1 62 62 LYS N N 15 117.5591349 0.009801602216 . 1 . . . . B 58 LYS N . 50621 1 276 . 1 . 1 63 63 SER H H 1 8.319091607 0.00198028272 . 1 . . . . B 59 SER H . 50621 1 277 . 1 . 1 63 63 SER C C 13 174.5400347 0 . 1 . . . . B 59 SER C . 50621 1 278 . 1 . 1 63 63 SER CA C 13 60.8296687 0.04234199771 . 1 . . . . B 59 SER CA . 50621 1 279 . 1 . 1 63 63 SER CB C 13 63.12349349 0 . 1 . . . . B 59 SER CB . 50621 1 280 . 1 . 1 63 63 SER N N 15 124.9823876 0.00637048904 . 1 . . . . B 59 SER N . 50621 1 281 . 1 . 1 64 64 ASP H H 1 7.751602793 0.002031840775 . 1 . . . . B 60 ASP H . 50621 1 282 . 1 . 1 64 64 ASP C C 13 177.2854729 0.008937416238 . 1 . . . . B 60 ASP C . 50621 1 283 . 1 . 1 64 64 ASP CA C 13 53.32352473 0.02152249623 . 1 . . . . B 60 ASP CA . 50621 1 284 . 1 . 1 64 64 ASP CB C 13 40.6704264 0.008797724434 . 1 . . . . B 60 ASP CB . 50621 1 285 . 1 . 1 64 64 ASP N N 15 118.3619707 0.004705282757 . 1 . . . . B 60 ASP N . 50621 1 286 . 1 . 1 65 65 GLY H H 1 7.988884407 0.002043756277 . 1 . . . . B 61 GLY H . 50621 1 287 . 1 . 1 65 65 GLY C C 13 175.6106194 0.01836010029 . 1 . . . . B 61 GLY C . 50621 1 288 . 1 . 1 65 65 GLY CA C 13 46.02528049 0.003050009405 . 1 . . . . B 61 GLY CA . 50621 1 289 . 1 . 1 65 65 GLY N N 15 106.6922407 0.007491560048 . 1 . . . . B 61 GLY N . 50621 1 290 . 1 . 1 66 66 THR H H 1 8.002409386 0.002030475301 . 1 . . . . B 62 THR H . 50621 1 291 . 1 . 1 66 66 THR C C 13 174.76085 0.01401729924 . 1 . . . . B 62 THR C . 50621 1 292 . 1 . 1 66 66 THR CA C 13 62.23438678 0.04158588963 . 1 . . . . B 62 THR CA . 50621 1 293 . 1 . 1 66 66 THR CB C 13 70.27684005 0.00140461335 . 1 . . . . B 62 THR CB . 50621 1 294 . 1 . 1 66 66 THR N N 15 110.3459269 0.004064359888 . 1 . . . . B 62 THR N . 50621 1 295 . 1 . 1 67 67 GLY H H 1 7.876172179 0.001633431416 . 1 . . . . B 63 GLY H . 50621 1 296 . 1 . 1 67 67 GLY C C 13 172.9571711 0 . 1 . . . . B 63 GLY C . 50621 1 297 . 1 . 1 67 67 GLY CA C 13 45.11462425 0.0124718661 . 1 . . . . B 63 GLY CA . 50621 1 298 . 1 . 1 67 67 GLY N N 15 108.2311859 0.00732937187 . 1 . . . . B 63 GLY N . 50621 1 299 . 1 . 1 68 68 THR H H 1 8.48568685 0.002705935093 . 1 . . . . B 64 THR H . 50621 1 300 . 1 . 1 68 68 THR C C 13 172.838 0 . 1 . . . . B 64 THR C . 50621 1 301 . 1 . 1 68 68 THR CA C 13 61.55495957 0.01736478241 . 1 . . . . B 64 THR CA . 50621 1 302 . 1 . 1 68 68 THR CB C 13 72.10246604 0 . 1 . . . . B 64 THR CB . 50621 1 303 . 1 . 1 68 68 THR N N 15 115.561148 0.08592443468 . 1 . . . . B 64 THR N . 50621 1 304 . 1 . 1 69 69 ILE H H 1 8.872833446 0.002741707854 . 1 . . . . B 65 ILE H . 50621 1 305 . 1 . 1 69 69 ILE C C 13 173.928163 0 . 1 . . . . B 65 ILE C . 50621 1 306 . 1 . 1 69 69 ILE CA C 13 59.70386092 0.03292309671 . 1 . . . . B 65 ILE CA . 50621 1 307 . 1 . 1 69 69 ILE CB C 13 41.29092893 0 . 1 . . . . B 65 ILE CB . 50621 1 308 . 1 . 1 69 69 ILE N N 15 122.9874792 0.01171522216 . 1 . . . . B 65 ILE N . 50621 1 309 . 1 . 1 70 70 TYR H H 1 8.47544644 0.003760701252 . 1 . . . . B 66 TYR H . 50621 1 310 . 1 . 1 70 70 TYR C C 13 176.6836659 0 . 1 . . . . B 66 TYR C . 50621 1 311 . 1 . 1 70 70 TYR CA C 13 57.00359992 0.02720763004 . 1 . . . . B 66 TYR CA . 50621 1 312 . 1 . 1 70 70 TYR CB C 13 41.44037364 0 . 1 . . . . B 66 TYR CB . 50621 1 313 . 1 . 1 70 70 TYR N N 15 121.5314827 0.03806438456 . 1 . . . . B 66 TYR N . 50621 1 314 . 1 . 1 71 71 THR H H 1 9.454223741 0.002237470303 . 1 . . . . B 67 THR H . 50621 1 315 . 1 . 1 71 71 THR C C 13 172.2682283 0 . 1 . . . . B 67 THR C . 50621 1 316 . 1 . 1 71 71 THR CA C 13 60.88062134 0.05989593318 . 1 . . . . B 67 THR CA . 50621 1 317 . 1 . 1 71 71 THR CB C 13 71.68585261 0 . 1 . . . . B 67 THR CB . 50621 1 318 . 1 . 1 71 71 THR N N 15 117.9696996 0.02133063924 . 1 . . . . B 67 THR N . 50621 1 319 . 1 . 1 72 72 GLU H H 1 8.889140311 0.002936453219 . 1 . . . . B 68 GLU H . 50621 1 320 . 1 . 1 72 72 GLU C C 13 175.1584591 0 . 1 . . . . B 68 GLU C . 50621 1 321 . 1 . 1 72 72 GLU CA C 13 56.26808854 0.01204539756 . 1 . . . . B 68 GLU CA . 50621 1 322 . 1 . 1 72 72 GLU CB C 13 30.7411366 0 . 1 . . . . B 68 GLU CB . 50621 1 323 . 1 . 1 72 72 GLU N N 15 129.7134168 0.03987409362 . 1 . . . . B 68 GLU N . 50621 1 324 . 1 . 1 73 73 LEU H H 1 7.324416705 0.003401733912 . 1 . . . . B 69 LEU H . 50621 1 325 . 1 . 1 73 73 LEU C C 13 177.6116684 0 . 1 . . . . B 69 LEU C . 50621 1 326 . 1 . 1 73 73 LEU CA C 13 53.19112901 0.01623058287 . 1 . . . . B 69 LEU CA . 50621 1 327 . 1 . 1 73 73 LEU CB C 13 43.77450488 0 . 1 . . . . B 69 LEU CB . 50621 1 328 . 1 . 1 73 73 LEU N N 15 121.9010035 0.02472573478 . 1 . . . . B 69 LEU N . 50621 1 329 . 1 . 1 74 74 GLU H H 1 8.54945496 0.002301510542 . 1 . . . . B 70 GLU H . 50621 1 330 . 1 . 1 74 74 GLU CA C 13 55.51116337 0.04903031003 . 1 . . . . B 70 GLU CA . 50621 1 331 . 1 . 1 74 74 GLU N N 15 121.5144476 0.006595690723 . 1 . . . . B 70 GLU N . 50621 1 332 . 1 . 1 80 80 VAL C C 13 175.3471156 0 . 1 . . . . B 76 VAL C . 50621 1 333 . 1 . 1 80 80 VAL CA C 13 60.87256692 0.04119505692 . 1 . . . . B 76 VAL CA . 50621 1 334 . 1 . 1 81 81 THR H H 1 8.080115553 0.002149663937 . 1 . . . . B 77 THR H . 50621 1 335 . 1 . 1 81 81 THR C C 13 173.1309419 0 . 1 . . . . B 77 THR C . 50621 1 336 . 1 . 1 81 81 THR CA C 13 59.90057534 0.03452320645 . 1 . . . . B 77 THR CA . 50621 1 337 . 1 . 1 81 81 THR CB C 13 71.7007483 0 . 1 . . . . B 77 THR CB . 50621 1 338 . 1 . 1 81 81 THR N N 15 114.3752882 0.03093399726 . 1 . . . . B 77 THR N . 50621 1 339 . 1 . 1 82 82 ASP H H 1 9.465787217 0.001327293484 . 1 . . . . B 78 ASP H . 50621 1 340 . 1 . 1 82 82 ASP C C 13 175.6668142 0.003825821392 . 1 . . . . B 78 ASP C . 50621 1 341 . 1 . 1 82 82 ASP CA C 13 54.89416253 0.01787604917 . 1 . . . . B 78 ASP CA . 50621 1 342 . 1 . 1 82 82 ASP CB C 13 42.21038632 0.03744327701 . 1 . . . . B 78 ASP CB . 50621 1 343 . 1 . 1 82 82 ASP N N 15 123.9055624 0.0100760439 . 1 . . . . B 78 ASP N . 50621 1 344 . 1 . 1 83 83 THR H H 1 7.553830999 0.002023382112 . 1 . . . . B 79 THR H . 50621 1 345 . 1 . 1 83 83 THR C C 13 174.5582354 0 . 1 . . . . B 79 THR C . 50621 1 346 . 1 . 1 83 83 THR CA C 13 59.99377621 0.03977063025 . 1 . . . . B 79 THR CA . 50621 1 347 . 1 . 1 83 83 THR CB C 13 70.68755065 0 . 1 . . . . B 79 THR CB . 50621 1 348 . 1 . 1 83 83 THR N N 15 114.5194837 0.02669813237 . 1 . . . . B 79 THR N . 50621 1 349 . 1 . 1 84 84 PRO C C 13 177.2124894 0.0009653200534 . 1 . . . . B 80 PRO C . 50621 1 350 . 1 . 1 84 84 PRO CA C 13 64.90784004 0.02509343606 . 1 . . . . B 80 PRO CA . 50621 1 351 . 1 . 1 85 85 LYS C C 13 175.7349513 0.01136814075 . 1 . . . . B 81 LYS C . 50621 1 352 . 1 . 1 85 85 LYS CA C 13 54.89307361 0.02604892317 . 1 . . . . B 81 LYS CA . 50621 1 353 . 1 . 1 85 85 LYS CB C 13 32.57931606 0.04254890801 . 1 . . . . B 81 LYS CB . 50621 1 354 . 1 . 1 85 85 LYS H H 1 7.655217699 0.002846043 . 1 . . . . B 81 LYS H . 50621 1 355 . 1 . 1 85 85 LYS N N 15 114.2344804 0.01161739591 . 1 . . . . B 81 LYS N . 50621 1 356 . 1 . 1 86 86 GLY H H 1 7.738325601 0.002117434938 . 1 . . . . B 82 GLY H . 50621 1 357 . 1 . 1 86 86 GLY C C 13 172.0634708 0 . 1 . . . . B 82 GLY C . 50621 1 358 . 1 . 1 86 86 GLY CA C 13 43.98020082 0.005685036721 . 1 . . . . B 82 GLY CA . 50621 1 359 . 1 . 1 86 86 GLY N N 15 109.5845768 0.01148267813 . 1 . . . . B 82 GLY N . 50621 1 360 . 1 . 1 87 87 PRO C C 13 177.4141932 0.005800276358 . 1 . . . . B 83 PRO C . 50621 1 361 . 1 . 1 87 87 PRO CA C 13 63.15778705 0.06837503545 . 1 . . . . B 83 PRO CA . 50621 1 362 . 1 . 1 87 87 PRO CB C 13 31.97156631 0 . 1 . . . . B 83 PRO CB . 50621 1 363 . 1 . 1 88 88 LYS H H 1 8.947974848 0.002005789891 . 1 . . . . B 84 LYS H . 50621 1 364 . 1 . 1 88 88 LYS C C 13 174.8625912 0 . 1 . . . . B 84 LYS C . 50621 1 365 . 1 . 1 88 88 LYS CA C 13 54.35440927 0.009870387989 . 1 . . . . B 84 LYS CA . 50621 1 366 . 1 . 1 88 88 LYS CB C 13 35.52053074 0 . 1 . . . . B 84 LYS CB . 50621 1 367 . 1 . 1 88 88 LYS N N 15 123.7628624 0.02874870681 . 1 . . . . B 84 LYS N . 50621 1 368 . 1 . 1 89 89 VAL H H 1 8.694732493 0.001684762722 . 1 . . . . B 85 VAL H . 50621 1 369 . 1 . 1 89 89 VAL C C 13 174.9967206 0 . 1 . . . . B 85 VAL C . 50621 1 370 . 1 . 1 89 89 VAL CA C 13 62.38497742 0.04691226375 . 1 . . . . B 85 VAL CA . 50621 1 371 . 1 . 1 89 89 VAL CB C 13 32.40296178 0 . 1 . . . . B 85 VAL CB . 50621 1 372 . 1 . 1 89 89 VAL N N 15 127.8765537 0.01650155939 . 1 . . . . B 85 VAL N . 50621 1 373 . 1 . 1 90 90 LYS H H 1 8.368991467 0.001630651397 . 1 . . . . B 86 LYS H . 50621 1 374 . 1 . 1 90 90 LYS C C 13 172.1339987 0 . 1 . . . . B 86 LYS C . 50621 1 375 . 1 . 1 90 90 LYS CA C 13 53.42821879 0 . 1 . . . . B 86 LYS CA . 50621 1 376 . 1 . 1 90 90 LYS N N 15 127.8391325 0.0104391185 . 1 . . . . B 86 LYS N . 50621 1 377 . 1 . 1 91 91 TYR H H 1 8.489207255 0.001842071509 . 1 . . . . B 87 TYR H . 50621 1 378 . 1 . 1 91 91 TYR C C 13 173.7867199 0 . 1 . . . . B 87 TYR C . 50621 1 379 . 1 . 1 91 91 TYR CA C 13 57.52652329 0 . 1 . . . . B 87 TYR CA . 50621 1 380 . 1 . 1 91 91 TYR N N 15 115.7780139 0.009167195743 . 1 . . . . B 87 TYR N . 50621 1 381 . 1 . 1 92 92 LEU H H 1 8.924819425 0.00482723205 . 1 . . . . B 88 LEU H . 50621 1 382 . 1 . 1 92 92 LEU C C 13 174.928415 0 . 1 . . . . B 88 LEU C . 50621 1 383 . 1 . 1 92 92 LEU CA C 13 53.15675519 0 . 1 . . . . B 88 LEU CA . 50621 1 384 . 1 . 1 92 92 LEU N N 15 125.2824946 0.02915216175 . 1 . . . . B 88 LEU N . 50621 1 385 . 1 . 1 93 93 TYR H H 1 9.882312832 0.002732910925 . 1 . . . . B 89 TYR H . 50621 1 386 . 1 . 1 93 93 TYR C C 13 175.8673546 0 . 1 . . . . B 89 TYR C . 50621 1 387 . 1 . 1 93 93 TYR CA C 13 55.39863042 0.03824350676 . 1 . . . . B 89 TYR CA . 50621 1 388 . 1 . 1 93 93 TYR CB C 13 40.73477568 0 . 1 . . . . B 89 TYR CB . 50621 1 389 . 1 . 1 93 93 TYR N N 15 127.3510644 0.01448333658 . 1 . . . . B 89 TYR N . 50621 1 390 . 1 . 1 94 94 PHE H H 1 8.896822198 0.004759463041 . 1 . . . . B 90 PHE H . 50621 1 391 . 1 . 1 94 94 PHE C C 13 175.5544209 0 . 1 . . . . B 90 PHE C . 50621 1 392 . 1 . 1 94 94 PHE CA C 13 58.76110302 0.095027662 . 1 . . . . B 90 PHE CA . 50621 1 393 . 1 . 1 94 94 PHE CB C 13 39.3416167 0 . 1 . . . . B 90 PHE CB . 50621 1 394 . 1 . 1 94 94 PHE N N 15 122.9619871 0.01647280678 . 1 . . . . B 90 PHE N . 50621 1 395 . 1 . 1 95 95 ILE H H 1 7.482886808 0.001778764814 . 1 . . . . B 91 ILE H . 50621 1 396 . 1 . 1 95 95 ILE C C 13 175.7532417 0 . 1 . . . . B 91 ILE C . 50621 1 397 . 1 . 1 95 95 ILE CA C 13 61.30235495 0 . 1 . . . . B 91 ILE CA . 50621 1 398 . 1 . 1 95 95 ILE N N 15 119.2405573 0.01108270097 . 1 . . . . B 91 ILE N . 50621 1 399 . 1 . 1 96 96 LYS H H 1 8.105793957 0.001340612523 . 1 . . . . B 92 LYS H . 50621 1 400 . 1 . 1 96 96 LYS C C 13 178.1457566 0 . 1 . . . . B 92 LYS C . 50621 1 401 . 1 . 1 96 96 LYS CA C 13 58.20447987 0 . 1 . . . . B 92 LYS CA . 50621 1 402 . 1 . 1 96 96 LYS N N 15 123.3480004 0.02662194869 . 1 . . . . B 92 LYS N . 50621 1 403 . 1 . 1 97 97 GLY H H 1 9.171311397 0.00943857208 . 1 . . . . B 93 GLY H . 50621 1 404 . 1 . 1 97 97 GLY C C 13 175.1173435 0 . 1 . . . . B 93 GLY C . 50621 1 405 . 1 . 1 97 97 GLY CA C 13 45.12507011 0.01513930535 . 1 . . . . B 93 GLY CA . 50621 1 406 . 1 . 1 97 97 GLY N N 15 114.2037599 0.01928544443 . 1 . . . . B 93 GLY N . 50621 1 407 . 1 . 1 98 98 LEU H H 1 7.431293728 0.002803667244 . 1 . . . . B 94 LEU H . 50621 1 408 . 1 . 1 98 98 LEU C C 13 177.3262277 0 . 1 . . . . B 94 LEU C . 50621 1 409 . 1 . 1 98 98 LEU CA C 13 55.92706982 0 . 1 . . . . B 94 LEU CA . 50621 1 410 . 1 . 1 98 98 LEU N N 15 122.1137857 0.0520149731 . 1 . . . . B 94 LEU N . 50621 1 411 . 1 . 1 99 99 ASN H H 1 8.732480711 0.002124865871 . 1 . . . . B 95 ASN H . 50621 1 412 . 1 . 1 99 99 ASN C C 13 175.5362694 0 . 1 . . . . B 95 ASN C . 50621 1 413 . 1 . 1 99 99 ASN CA C 13 52.13148022 0 . 1 . . . . B 95 ASN CA . 50621 1 414 . 1 . 1 99 99 ASN N N 15 124.6463126 0.01238933482 . 1 . . . . B 95 ASN N . 50621 1 415 . 1 . 1 100 100 ASN H H 1 8.930522202 0.002208445299 . 1 . . . . B 96 ASN H . 50621 1 416 . 1 . 1 100 100 ASN C C 13 177.9301604 0 . 1 . . . . B 96 ASN C . 50621 1 417 . 1 . 1 100 100 ASN CA C 13 56.03117677 0 . 1 . . . . B 96 ASN CA . 50621 1 418 . 1 . 1 100 100 ASN N N 15 118.3940598 0.009986990275 . 1 . . . . B 96 ASN N . 50621 1 419 . 1 . 1 101 101 LEU H H 1 8.213748912 0.002442104014 . 1 . . . . B 97 LEU H . 50621 1 420 . 1 . 1 101 101 LEU C C 13 179.4367764 0 . 1 . . . . B 97 LEU C . 50621 1 421 . 1 . 1 101 101 LEU CA C 13 58.85539776 0.06326769236 . 1 . . . . B 97 LEU CA . 50621 1 422 . 1 . 1 101 101 LEU CB C 13 41.64883235 0 . 1 . . . . B 97 LEU CB . 50621 1 423 . 1 . 1 101 101 LEU N N 15 123.5370074 0.02444608767 . 1 . . . . B 97 LEU N . 50621 1 424 . 1 . 1 102 102 ASN H H 1 8.400996798 0.001399682242 . 1 . . . . B 98 ASN H . 50621 1 425 . 1 . 1 102 102 ASN C C 13 178.169884 0 . 1 . . . . B 98 ASN C . 50621 1 426 . 1 . 1 102 102 ASN CA C 13 56.13544566 0.03842720405 . 1 . . . . B 98 ASN CA . 50621 1 427 . 1 . 1 102 102 ASN CB C 13 38.78128106 0 . 1 . . . . B 98 ASN CB . 50621 1 428 . 1 . 1 102 102 ASN N N 15 116.7910785 0.03228354674 . 1 . . . . B 98 ASN N . 50621 1 429 . 1 . 1 103 103 ARG H H 1 8.445543848 0.001392265931 . 1 . . . . B 99 ARG H . 50621 1 430 . 1 . 1 103 103 ARG C C 13 179.1752461 0 . 1 . . . . B 99 ARG C . 50621 1 431 . 1 . 1 103 103 ARG CA C 13 59.97188607 0 . 1 . . . . B 99 ARG CA . 50621 1 432 . 1 . 1 103 103 ARG N N 15 121.2157369 0.01986782876 . 1 . . . . B 99 ARG N . 50621 1 433 . 1 . 1 104 104 GLY H H 1 8.720983487 0.001995603019 . 1 . . . . B 100 GLY H . 50621 1 434 . 1 . 1 104 104 GLY C C 13 176.1203165 0.008428989253 . 1 . . . . B 100 GLY C . 50621 1 435 . 1 . 1 104 104 GLY CA C 13 47.60316428 0 . 1 . . . . B 100 GLY CA . 50621 1 436 . 1 . 1 104 104 GLY N N 15 105.3941308 0.008792623467 . 1 . . . . B 100 GLY N . 50621 1 437 . 1 . 1 105 105 MET H H 1 8.282395252 0.003493407675 . 1 . . . . B 101 MET H . 50621 1 438 . 1 . 1 105 105 MET C C 13 179.1851276 0 . 1 . . . . B 101 MET C . 50621 1 439 . 1 . 1 105 105 MET CA C 13 59.23394336 0.04956233591 . 1 . . . . B 101 MET CA . 50621 1 440 . 1 . 1 105 105 MET N N 15 122.8399461 0.04971440893 . 1 . . . . B 101 MET N . 50621 1 441 . 1 . 1 106 106 VAL H H 1 7.890641791 0.003289121969 . 1 . . . . B 102 VAL H . 50621 1 442 . 1 . 1 106 106 VAL C C 13 177.1950203 0 . 1 . . . . B 102 VAL C . 50621 1 443 . 1 . 1 106 106 VAL CA C 13 66.63039528 0.02862136912 . 1 . . . . B 102 VAL CA . 50621 1 444 . 1 . 1 106 106 VAL CB C 13 31.74079321 0 . 1 . . . . B 102 VAL CB . 50621 1 445 . 1 . 1 106 106 VAL N N 15 120.5766982 0.008905296484 . 1 . . . . B 102 VAL N . 50621 1 446 . 1 . 1 107 107 LEU H H 1 8.330291486 0.002004885882 . 1 . . . . B 103 LEU H . 50621 1 447 . 1 . 1 107 107 LEU C C 13 178.2390905 0 . 1 . . . . B 103 LEU C . 50621 1 448 . 1 . 1 107 107 LEU CA C 13 58.14970476 0 . 1 . . . . B 103 LEU CA . 50621 1 449 . 1 . 1 107 107 LEU N N 15 118.2530492 0.02546044171 . 1 . . . . B 103 LEU N . 50621 1 450 . 1 . 1 108 108 GLY H H 1 8.415472895 0.001170971516 . 1 . . . . B 104 GLY H . 50621 1 451 . 1 . 1 108 108 GLY C C 13 176.1232894 0 . 1 . . . . B 104 GLY C . 50621 1 452 . 1 . 1 108 108 GLY CA C 13 46.61697802 0 . 1 . . . . B 104 GLY CA . 50621 1 453 . 1 . 1 108 108 GLY N N 15 105.9515897 0.009709916531 . 1 . . . . B 104 GLY N . 50621 1 454 . 1 . 1 109 109 SER H H 1 7.590337048 0.001474002998 . 1 . . . . B 105 SER H . 50621 1 455 . 1 . 1 109 109 SER C C 13 177.1974033 0 . 1 . . . . B 105 SER C . 50621 1 456 . 1 . 1 109 109 SER CA C 13 61.73681762 0.01849349529 . 1 . . . . B 105 SER CA . 50621 1 457 . 1 . 1 109 109 SER CB C 13 63.47245045 0 . 1 . . . . B 105 SER CB . 50621 1 458 . 1 . 1 109 109 SER N N 15 119.1117735 0.01617744411 . 1 . . . . B 105 SER N . 50621 1 459 . 1 . 1 110 110 LEU H H 1 8.333071091 0.0005326534656 . 1 . . . . B 106 LEU H . 50621 1 460 . 1 . 1 110 110 LEU C C 13 178.4773049 0 . 1 . . . . B 106 LEU C . 50621 1 461 . 1 . 1 110 110 LEU CA C 13 57.53535326 0 . 1 . . . . B 106 LEU CA . 50621 1 462 . 1 . 1 110 110 LEU N N 15 122.9393625 0.04898428427 . 1 . . . . B 106 LEU N . 50621 1 463 . 1 . 1 111 111 ALA H H 1 8.440861128 0.004614109436 . 1 . . . . B 107 ALA H . 50621 1 464 . 1 . 1 111 111 ALA C C 13 178.6054717 0 . 1 . . . . B 107 ALA C . 50621 1 465 . 1 . 1 111 111 ALA CA C 13 55.55615438 0.04188938779 . 1 . . . . B 107 ALA CA . 50621 1 466 . 1 . 1 111 111 ALA CB C 13 18.7353768 0 . 1 . . . . B 107 ALA CB . 50621 1 467 . 1 . 1 111 111 ALA N N 15 120.1366422 0.04668400792 . 1 . . . . B 107 ALA N . 50621 1 468 . 1 . 1 112 112 ALA H H 1 7.182408633 0.002132650365 . 1 . . . . B 108 ALA H . 50621 1 469 . 1 . 1 112 112 ALA C C 13 179.603365 0 . 1 . . . . B 108 ALA C . 50621 1 470 . 1 . 1 112 112 ALA CA C 13 54.59759939 0.003089621834 . 1 . . . . B 108 ALA CA . 50621 1 471 . 1 . 1 112 112 ALA CB C 13 18.3661865 0 . 1 . . . . B 108 ALA CB . 50621 1 472 . 1 . 1 112 112 ALA N N 15 117.0782854 0.01628873404 . 1 . . . . B 108 ALA N . 50621 1 473 . 1 . 1 113 113 THR H H 1 7.757129482 0.002305743359 . 1 . . . . B 109 THR H . 50621 1 474 . 1 . 1 113 113 THR C C 13 177.3454319 0 . 1 . . . . B 109 THR C . 50621 1 475 . 1 . 1 113 113 THR CA C 13 65.85874214 0.01635796284 . 1 . . . . B 109 THR CA . 50621 1 476 . 1 . 1 113 113 THR CB C 13 69.36964938 0 . 1 . . . . B 109 THR CB . 50621 1 477 . 1 . 1 113 113 THR N N 15 113.324522 0.0147750359 . 1 . . . . B 109 THR N . 50621 1 478 . 1 . 1 114 114 VAL H H 1 8.714437879 0.001733237746 . 1 . . . . B 110 VAL H . 50621 1 479 . 1 . 1 114 114 VAL C C 13 177.1489628 0 . 1 . . . . B 110 VAL C . 50621 1 480 . 1 . 1 114 114 VAL CA C 13 66.13692322 0.001475110373 . 1 . . . . B 110 VAL CA . 50621 1 481 . 1 . 1 114 114 VAL N N 15 122.3370607 0.008854574682 . 1 . . . . B 110 VAL N . 50621 1 482 . 1 . 1 115 115 ARG H H 1 7.571898629 0.001815068221 . 1 . . . . B 111 ARG H . 50621 1 483 . 1 . 1 115 115 ARG C C 13 176.7621159 0 . 1 . . . . B 111 ARG C . 50621 1 484 . 1 . 1 115 115 ARG CA C 13 58.4741909 0.004302185616 . 1 . . . . B 111 ARG CA . 50621 1 485 . 1 . 1 115 115 ARG CB C 13 31.00502074 0 . 1 . . . . B 111 ARG CB . 50621 1 486 . 1 . 1 115 115 ARG N N 15 113.9610264 0.01080393099 . 1 . . . . B 111 ARG N . 50621 1 487 . 1 . 1 116 116 LEU H H 1 7.040780175 0.00223842536 . 1 . . . . B 112 LEU H . 50621 1 488 . 1 . 1 116 116 LEU C C 13 176.8712978 0.0135418501 . 1 . . . . B 112 LEU C . 50621 1 489 . 1 . 1 116 116 LEU CA C 13 54.64571665 0.02054003763 . 1 . . . . B 112 LEU CA . 50621 1 490 . 1 . 1 116 116 LEU CB C 13 42.95986225 0 . 1 . . . . B 112 LEU CB . 50621 1 491 . 1 . 1 116 116 LEU N N 15 117.3522661 0.00698651403 . 1 . . . . B 112 LEU N . 50621 1 492 . 1 . 1 117 117 GLN H H 1 7.546955658 0.001900896972 . 1 . . . . B 113 GLN H . 50621 1 493 . 1 . 1 117 117 GLN C C 13 181.286343 0 . 1 . . . . B 113 GLN C . 50621 1 494 . 1 . 1 117 117 GLN CA C 13 58.33123848 0.01683651235 . 1 . . . . B 113 GLN CA . 50621 1 495 . 1 . 1 117 117 GLN CB C 13 30.12294951 0 . 1 . . . . B 113 GLN CB . 50621 1 496 . 1 . 1 117 117 GLN N N 15 125.5657139 0.01139644 . 1 . . . . B 113 GLN N . 50621 1 stop_ save_