data_50334 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50334 _Entry.Title ; 1H, 13C, and 15N backbone chemical shift assignments of the nucleic acid-binding domain of coronavirus-2 non-structural protein 3e ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-21 _Entry.Accession_date 2020-06-21 _Entry.Last_release_date 2020-06-22 _Entry.Original_release_date 2020-06-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'SARS-CoV-2 Nsp3e NAB (1088-1203)' _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 Sophie Korn . M. . 0000-0003-3798-3277 50334 2 Karthikeyan Dhamotharan . . . 0000-0003-0226-7350 50334 3 Boris Furtig . . . 0000-0001-6443-7656 50334 4 Martin Hengesbach . . . 0000-0001-9414-1602 50334 5 Frank Lohr . . . 0000-0001-6399-9497 50334 6 Nusrat Qureshi . S. . . 50334 7 Christian Richter . . . . 50334 8 Krishna Saxena . . . . 50334 9 Harald Schwalbe . . . 0000-0001-5693-7909 50334 10 Jan-Niklas Tants . . . 0000-0002-2455-8135 50334 11 Julia Weigand . E. . 0000-0003-4247-1348 50334 12 Jens Wohnert . . . 0000-0001-7193-401X 50334 13 Andreas Schlundt . . . 0000-0003-2254-7560 50334 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 covid19-nmr.de . 50334 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50334 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 350 50334 '15N chemical shifts' 115 50334 '1H chemical shifts' 122 50334 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 . . 2020-10-01 2020-06-21 update BMRB 'update entry citation' 50334 1 . . 2020-06-27 2020-06-21 original author 'original release' 50334 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID NCBI YP_009725299.1 . 50334 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50334 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32770392 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C, and 15N backbone chemical shift assignments of the nucleic acid-binding domain of SARS-CoV-2 non-structural protein 3e ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 14 _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 329 _Citation.Page_last 333 _Citation.Year 2020 _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 Sophie Korn . M. . . 50334 1 2 Karthikeyan Dhamotharan . . . . 50334 1 3 Boris Furtig . . . . 50334 1 4 Martin Hengesbach . . . . 50334 1 5 Frank Lohr . . . . 50334 1 6 Nusrat Qureshi . S. . . 50334 1 7 Christian Richter . . . . 50334 1 8 Krishna Saxena . . . . 50334 1 9 Harald Schwalbe . . . . 50334 1 10 Jan-Niklas Tants . . . . 50334 1 11 Julia Weigand . E. . . 50334 1 12 Jens Wohnert . . . . 50334 1 13 Andreas Schlundt . . . . 50334 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SARS-CoV-2 50334 1 covid19-nmr 50334 1 'non-structural protein' 50334 1 'nucleic acid-binding domain' 50334 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50334 _Assembly.ID 1 _Assembly.Name 'Nsp3e monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Nsp3e 1 $entity_1 . . yes native no no . . . 50334 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Subunit in betacoronavirus replication/transcription complexes. RNA-binding, DNA-binding.' 50334 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50334 _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 ; GAMGYFTEQPIDLVPNQPYP NASFDNFKFVCDNIKFADDL NQLTGYKKPASRELKVTFFP DLNGDVVAIDYKHYTPSFKK GAKLLHKPIVWHVNNATNKA TYKPNTWCIRCLWSTKPVET ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; The given sequence starts with G-3. The first natural amino acid is Tyr1, which refers to Tyr1088 in the full-length Nsp3 protein. ; _Entity.Polymer_author_seq_details 'GAMG is an artificial overhang from TEV cleavage.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 120 _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 13745 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The molecule represents the NAB of Nsp3e, i.e. without the intrinsically disordered C-terminal extension.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI YP_009725299.1 . 'Nsp3e NAB' . . . . . . . . . . . . . . 50334 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID DNA-binding 50334 1 RNA-binding 50334 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 . 50334 1 2 -2 ALA . 50334 1 3 -1 MET . 50334 1 4 0 GLY . 50334 1 5 1 TYR . 50334 1 6 2 PHE . 50334 1 7 3 THR . 50334 1 8 4 GLU . 50334 1 9 5 GLN . 50334 1 10 6 PRO . 50334 1 11 7 ILE . 50334 1 12 8 ASP . 50334 1 13 9 LEU . 50334 1 14 10 VAL . 50334 1 15 11 PRO . 50334 1 16 12 ASN . 50334 1 17 13 GLN . 50334 1 18 14 PRO . 50334 1 19 15 TYR . 50334 1 20 16 PRO . 50334 1 21 17 ASN . 50334 1 22 18 ALA . 50334 1 23 19 SER . 50334 1 24 20 PHE . 50334 1 25 21 ASP . 50334 1 26 22 ASN . 50334 1 27 23 PHE . 50334 1 28 24 LYS . 50334 1 29 25 PHE . 50334 1 30 26 VAL . 50334 1 31 27 CYS . 50334 1 32 28 ASP . 50334 1 33 29 ASN . 50334 1 34 30 ILE . 50334 1 35 31 LYS . 50334 1 36 32 PHE . 50334 1 37 33 ALA . 50334 1 38 34 ASP . 50334 1 39 35 ASP . 50334 1 40 36 LEU . 50334 1 41 37 ASN . 50334 1 42 38 GLN . 50334 1 43 39 LEU . 50334 1 44 40 THR . 50334 1 45 41 GLY . 50334 1 46 42 TYR . 50334 1 47 43 LYS . 50334 1 48 44 LYS . 50334 1 49 45 PRO . 50334 1 50 46 ALA . 50334 1 51 47 SER . 50334 1 52 48 ARG . 50334 1 53 49 GLU . 50334 1 54 50 LEU . 50334 1 55 51 LYS . 50334 1 56 52 VAL . 50334 1 57 53 THR . 50334 1 58 54 PHE . 50334 1 59 55 PHE . 50334 1 60 56 PRO . 50334 1 61 57 ASP . 50334 1 62 58 LEU . 50334 1 63 59 ASN . 50334 1 64 60 GLY . 50334 1 65 61 ASP . 50334 1 66 62 VAL . 50334 1 67 63 VAL . 50334 1 68 64 ALA . 50334 1 69 65 ILE . 50334 1 70 66 ASP . 50334 1 71 67 TYR . 50334 1 72 68 LYS . 50334 1 73 69 HIS . 50334 1 74 70 TYR . 50334 1 75 71 THR . 50334 1 76 72 PRO . 50334 1 77 73 SER . 50334 1 78 74 PHE . 50334 1 79 75 LYS . 50334 1 80 76 LYS . 50334 1 81 77 GLY . 50334 1 82 78 ALA . 50334 1 83 79 LYS . 50334 1 84 80 LEU . 50334 1 85 81 LEU . 50334 1 86 82 HIS . 50334 1 87 83 LYS . 50334 1 88 84 PRO . 50334 1 89 85 ILE . 50334 1 90 86 VAL . 50334 1 91 87 TRP . 50334 1 92 88 HIS . 50334 1 93 89 VAL . 50334 1 94 90 ASN . 50334 1 95 91 ASN . 50334 1 96 92 ALA . 50334 1 97 93 THR . 50334 1 98 94 ASN . 50334 1 99 95 LYS . 50334 1 100 96 ALA . 50334 1 101 97 THR . 50334 1 102 98 TYR . 50334 1 103 99 LYS . 50334 1 104 100 PRO . 50334 1 105 101 ASN . 50334 1 106 102 THR . 50334 1 107 103 TRP . 50334 1 108 104 CYS . 50334 1 109 105 ILE . 50334 1 110 106 ARG . 50334 1 111 107 CYS . 50334 1 112 108 LEU . 50334 1 113 109 TRP . 50334 1 114 110 SER . 50334 1 115 111 THR . 50334 1 116 112 LYS . 50334 1 117 113 PRO . 50334 1 118 114 VAL . 50334 1 119 115 GLU . 50334 1 120 116 THR . 50334 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 50334 1 . ALA 2 2 50334 1 . MET 3 3 50334 1 . GLY 4 4 50334 1 . TYR 5 5 50334 1 . PHE 6 6 50334 1 . THR 7 7 50334 1 . GLU 8 8 50334 1 . GLN 9 9 50334 1 . PRO 10 10 50334 1 . ILE 11 11 50334 1 . ASP 12 12 50334 1 . LEU 13 13 50334 1 . VAL 14 14 50334 1 . PRO 15 15 50334 1 . ASN 16 16 50334 1 . GLN 17 17 50334 1 . PRO 18 18 50334 1 . TYR 19 19 50334 1 . PRO 20 20 50334 1 . ASN 21 21 50334 1 . ALA 22 22 50334 1 . SER 23 23 50334 1 . PHE 24 24 50334 1 . ASP 25 25 50334 1 . ASN 26 26 50334 1 . PHE 27 27 50334 1 . LYS 28 28 50334 1 . PHE 29 29 50334 1 . VAL 30 30 50334 1 . CYS 31 31 50334 1 . ASP 32 32 50334 1 . ASN 33 33 50334 1 . ILE 34 34 50334 1 . LYS 35 35 50334 1 . PHE 36 36 50334 1 . ALA 37 37 50334 1 . ASP 38 38 50334 1 . ASP 39 39 50334 1 . LEU 40 40 50334 1 . ASN 41 41 50334 1 . GLN 42 42 50334 1 . LEU 43 43 50334 1 . THR 44 44 50334 1 . GLY 45 45 50334 1 . TYR 46 46 50334 1 . LYS 47 47 50334 1 . LYS 48 48 50334 1 . PRO 49 49 50334 1 . ALA 50 50 50334 1 . SER 51 51 50334 1 . ARG 52 52 50334 1 . GLU 53 53 50334 1 . LEU 54 54 50334 1 . LYS 55 55 50334 1 . VAL 56 56 50334 1 . THR 57 57 50334 1 . PHE 58 58 50334 1 . PHE 59 59 50334 1 . PRO 60 60 50334 1 . ASP 61 61 50334 1 . LEU 62 62 50334 1 . ASN 63 63 50334 1 . GLY 64 64 50334 1 . ASP 65 65 50334 1 . VAL 66 66 50334 1 . VAL 67 67 50334 1 . ALA 68 68 50334 1 . ILE 69 69 50334 1 . ASP 70 70 50334 1 . TYR 71 71 50334 1 . LYS 72 72 50334 1 . HIS 73 73 50334 1 . TYR 74 74 50334 1 . THR 75 75 50334 1 . PRO 76 76 50334 1 . SER 77 77 50334 1 . PHE 78 78 50334 1 . LYS 79 79 50334 1 . LYS 80 80 50334 1 . GLY 81 81 50334 1 . ALA 82 82 50334 1 . LYS 83 83 50334 1 . LEU 84 84 50334 1 . LEU 85 85 50334 1 . HIS 86 86 50334 1 . LYS 87 87 50334 1 . PRO 88 88 50334 1 . ILE 89 89 50334 1 . VAL 90 90 50334 1 . TRP 91 91 50334 1 . HIS 92 92 50334 1 . VAL 93 93 50334 1 . ASN 94 94 50334 1 . ASN 95 95 50334 1 . ALA 96 96 50334 1 . THR 97 97 50334 1 . ASN 98 98 50334 1 . LYS 99 99 50334 1 . ALA 100 100 50334 1 . THR 101 101 50334 1 . TYR 102 102 50334 1 . LYS 103 103 50334 1 . PRO 104 104 50334 1 . ASN 105 105 50334 1 . THR 106 106 50334 1 . TRP 107 107 50334 1 . CYS 108 108 50334 1 . ILE 109 109 50334 1 . ARG 110 110 50334 1 . CYS 111 111 50334 1 . LEU 112 112 50334 1 . TRP 113 113 50334 1 . SER 114 114 50334 1 . THR 115 115 50334 1 . LYS 116 116 50334 1 . PRO 117 117 50334 1 . VAL 118 118 50334 1 . GLU 119 119 50334 1 . THR 120 120 50334 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 50334 _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 . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 'Isolate Wuhan-Hu-1' . . . . . . . . . nsp3 'Region 1088-1203' 50334 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 50334 _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 . . 'His6-GST-TEV fusion protein' 50334 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50334 _Sample.ID 1 _Sample.Name 15N-Nsp3e _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nsp3e(1088-1203) '[U-100% 15N]' . . 1 $entity_1 . . 1120 . . uM . . . . 50334 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 50334 1 3 DSS 'natural abundance' . . . . . . 300 . . uM . . . . 50334 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50334 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50334 1 6 'sodium phosphate, pH 7.0' 'natural abundance' . . . . . . 25 . . mM . . . . 50334 1 7 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 50334 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50334 _Sample.ID 2 _Sample.Name 13C-15N-Nsp3e _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nsp3e(1088-1203) '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 577 . . uM . . . . 50334 2 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50334 2 3 DSS 'natural abundance' . . . . . . 300 . . uM . . . . 50334 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50334 2 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50334 2 6 'sodium phosphate, pH 7.0' 'natural abundance' . . . . . . 25 . . mM . . . . 50334 2 7 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 50334 2 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 50334 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Assignment conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 50334 1 pH 7 . pH 50334 1 pressure 1 . atm 50334 1 temperature 298 . K 50334 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50334 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50334 1 . 'data analysis' 50334 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50334 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.2 - 4.0' _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50334 2 . processing 50334 2 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 50334 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '950 MHz' _NMR_spectrometer.Details 'with 5 mm TCI cryo 1H,15N,13C Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50334 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details 'with 5 mm TCI cryo 1H,15N,13C Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 50334 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N heteronoe' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50334 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50334 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50334 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50334 1 5 '3D HN(COCA)CB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50334 1 6 '3D HNCACO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50334 1 7 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50334 1 8 '2D BEST-TROSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50334 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50334 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 50334 _Computing_platform.ID 1 _Computing_platform.Name 'Biomolecular Resonance Center (BMRZ)' _Computing_platform.Reference_ID . _Computing_platform.Site 'Goethe University Frankfurt/M., Germany' _Computing_platform.Site_reference_ID . _Computing_platform.Details . save_ save_computing_platform_2 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_2 _Computing_platform.Entry_ID 50334 _Computing_platform.ID 2 _Computing_platform.Name 'SBGRID Consortium' _Computing_platform.Reference_ID . _Computing_platform.Site 'Harvard Medical School, Boston, MA 02115 USA' _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 50334 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference_Set_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 50334 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50334 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 50334 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 50334 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CS_List_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 2 '3D 1H-15N NOESY' . . . 50334 1 3 '2D 1H-15N HSQC' . . . 50334 1 4 '3D HNCACB' . . . 50334 1 5 '3D HN(COCA)CB' . . . 50334 1 6 '3D HNCACO' . . . 50334 1 7 '3D HNCO' . . . 50334 1 8 '2D BEST-TROSY' . . . 50334 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 . . 50334 1 2 $software_2 . . 50334 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 13 175.074 0.000 . 1 . . . . . -2 ALA C . 50334 1 2 . 1 . 1 2 2 ALA CA C 13 52.699 0.000 . 1 . . . . . -2 ALA CA . 50334 1 3 . 1 . 1 2 2 ALA CB C 13 19.324 0.000 . 1 . . . . . -2 ALA CB . 50334 1 4 . 1 . 1 3 3 MET H H 1 8.500 0.004 . 1 . . . . . -1 MET H . 50334 1 5 . 1 . 1 3 3 MET C C 13 173.856 0.001 . 1 . . . . . -1 MET C . 50334 1 6 . 1 . 1 3 3 MET CA C 13 55.541 0.021 . 1 . . . . . -1 MET CA . 50334 1 7 . 1 . 1 3 3 MET CB C 13 32.814 0.032 . 1 . . . . . -1 MET CB . 50334 1 8 . 1 . 1 3 3 MET N N 15 119.641 0.033 . 1 . . . . . -1 MET N . 50334 1 9 . 1 . 1 4 4 GLY H H 1 8.291 0.002 . 1 . . . . . 0 GLY H . 50334 1 10 . 1 . 1 4 4 GLY C C 13 170.716 0.005 . 1 . . . . . 0 GLY C . 50334 1 11 . 1 . 1 4 4 GLY CA C 13 45.172 0.003 . 1 . . . . . 0 GLY CA . 50334 1 12 . 1 . 1 4 4 GLY N N 15 109.866 0.020 . 1 . . . . . 0 GLY N . 50334 1 13 . 1 . 1 5 5 TYR H H 1 7.963 0.001 . 1 . . . . . 1 TYR H . 50334 1 14 . 1 . 1 5 5 TYR C C 13 172.707 0.012 . 1 . . . . . 1 TYR C . 50334 1 15 . 1 . 1 5 5 TYR CA C 13 57.771 0.028 . 1 . . . . . 1 TYR CA . 50334 1 16 . 1 . 1 5 5 TYR CB C 13 38.932 0.065 . 1 . . . . . 1 TYR CB . 50334 1 17 . 1 . 1 5 5 TYR N N 15 120.005 0.029 . 1 . . . . . 1 TYR N . 50334 1 18 . 1 . 1 6 6 PHE H H 1 8.178 0.002 . 1 . . . . . 2 PHE H . 50334 1 19 . 1 . 1 6 6 PHE C C 13 172.778 0.001 . 1 . . . . . 2 PHE C . 50334 1 20 . 1 . 1 6 6 PHE CA C 13 57.611 0.027 . 1 . . . . . 2 PHE CA . 50334 1 21 . 1 . 1 6 6 PHE CB C 13 39.744 0.007 . 1 . . . . . 2 PHE CB . 50334 1 22 . 1 . 1 6 6 PHE N N 15 121.952 0.023 . 1 . . . . . 2 PHE N . 50334 1 23 . 1 . 1 7 7 THR H H 1 8.000 0.003 . 1 . . . . . 3 THR H . 50334 1 24 . 1 . 1 7 7 THR C C 13 171.375 0.005 . 1 . . . . . 3 THR C . 50334 1 25 . 1 . 1 7 7 THR CA C 13 61.800 0.006 . 1 . . . . . 3 THR CA . 50334 1 26 . 1 . 1 7 7 THR CB C 13 69.808 0.007 . 1 . . . . . 3 THR CB . 50334 1 27 . 1 . 1 7 7 THR N N 15 115.705 0.056 . 1 . . . . . 3 THR N . 50334 1 28 . 1 . 1 8 8 GLU H H 1 8.372 0.001 . 1 . . . . . 4 GLU H . 50334 1 29 . 1 . 1 8 8 GLU C C 13 173.205 0.004 . 1 . . . . . 4 GLU C . 50334 1 30 . 1 . 1 8 8 GLU CA C 13 56.606 0.005 . 1 . . . . . 4 GLU CA . 50334 1 31 . 1 . 1 8 8 GLU CB C 13 30.370 0.005 . 1 . . . . . 4 GLU CB . 50334 1 32 . 1 . 1 8 8 GLU N N 15 123.053 0.021 . 1 . . . . . 4 GLU N . 50334 1 33 . 1 . 1 9 9 GLN H H 1 8.355 0.000 . 1 . . . . . 5 GLN H . 50334 1 34 . 1 . 1 9 9 GLN HE21 H 1 7.601 0.002 . 1 . . . . . 5 GLN HE21 . 50334 1 35 . 1 . 1 9 9 GLN HE22 H 1 6.900 0.002 . 1 . . . . . 5 GLN HE22 . 50334 1 36 . 1 . 1 9 9 GLN C C 13 171.015 0.000 . 1 . . . . . 5 GLN C . 50334 1 37 . 1 . 1 9 9 GLN CA C 13 53.397 0.000 . 1 . . . . . 5 GLN CA . 50334 1 38 . 1 . 1 9 9 GLN CB C 13 29.441 0.000 . 1 . . . . . 5 GLN CB . 50334 1 39 . 1 . 1 9 9 GLN CG C 13 33.414 0.000 . 1 . . . . . 5 GLN CG . 50334 1 40 . 1 . 1 9 9 GLN N N 15 122.186 0.017 . 1 . . . . . 5 GLN N . 50334 1 41 . 1 . 1 9 9 GLN NE2 N 15 112.941 0.025 . 1 . . . . . 5 GLN NE2 . 50334 1 42 . 1 . 1 10 10 PRO C C 13 173.628 0.000 . 1 . . . . . 6 PRO C . 50334 1 43 . 1 . 1 10 10 PRO CA C 13 62.669 0.006 . 1 . . . . . 6 PRO CA . 50334 1 44 . 1 . 1 10 10 PRO CB C 13 31.456 0.017 . 1 . . . . . 6 PRO CB . 50334 1 45 . 1 . 1 11 11 ILE H H 1 8.196 0.003 . 1 . . . . . 7 ILE H . 50334 1 46 . 1 . 1 11 11 ILE C C 13 172.801 0.012 . 1 . . . . . 7 ILE C . 50334 1 47 . 1 . 1 11 11 ILE CA C 13 61.125 0.017 . 1 . . . . . 7 ILE CA . 50334 1 48 . 1 . 1 11 11 ILE CB C 13 38.750 0.017 . 1 . . . . . 7 ILE CB . 50334 1 49 . 1 . 1 11 11 ILE N N 15 121.597 0.032 . 1 . . . . . 7 ILE N . 50334 1 50 . 1 . 1 12 12 ASP H H 1 7.987 0.013 . 1 . . . . . 8 ASP H . 50334 1 51 . 1 . 1 12 12 ASP C C 13 171.895 0.005 . 1 . . . . . 8 ASP C . 50334 1 52 . 1 . 1 12 12 ASP CA C 13 53.987 0.041 . 1 . . . . . 8 ASP CA . 50334 1 53 . 1 . 1 12 12 ASP CB C 13 40.375 0.038 . 1 . . . . . 8 ASP CB . 50334 1 54 . 1 . 1 12 12 ASP N N 15 125.481 0.114 . 1 . . . . . 8 ASP N . 50334 1 55 . 1 . 1 13 13 LEU H H 1 7.549 0.002 . 1 . . . . . 9 LEU H . 50334 1 56 . 1 . 1 13 13 LEU C C 13 174.174 0.004 . 1 . . . . . 9 LEU C . 50334 1 57 . 1 . 1 13 13 LEU CA C 13 54.419 0.012 . 1 . . . . . 9 LEU CA . 50334 1 58 . 1 . 1 13 13 LEU CB C 13 44.085 0.006 . 1 . . . . . 9 LEU CB . 50334 1 59 . 1 . 1 13 13 LEU N N 15 122.261 0.029 . 1 . . . . . 9 LEU N . 50334 1 60 . 1 . 1 14 14 VAL H H 1 8.854 0.005 . 1 . . . . . 10 VAL H . 50334 1 61 . 1 . 1 14 14 VAL C C 13 170.874 0.000 . 1 . . . . . 10 VAL C . 50334 1 62 . 1 . 1 14 14 VAL CA C 13 58.300 0.000 . 1 . . . . . 10 VAL CA . 50334 1 63 . 1 . 1 14 14 VAL CB C 13 34.147 0.000 . 1 . . . . . 10 VAL CB . 50334 1 64 . 1 . 1 14 14 VAL N N 15 119.229 0.013 . 1 . . . . . 10 VAL N . 50334 1 65 . 1 . 1 15 15 PRO C C 13 171.730 0.000 . 1 . . . . . 11 PRO C . 50334 1 66 . 1 . 1 15 15 PRO CA C 13 63.707 0.001 . 1 . . . . . 11 PRO CA . 50334 1 67 . 1 . 1 15 15 PRO CB C 13 32.732 0.003 . 1 . . . . . 11 PRO CB . 50334 1 68 . 1 . 1 16 16 ASN H H 1 7.538 0.004 . 1 . . . . . 12 ASN H . 50334 1 69 . 1 . 1 16 16 ASN C C 13 178.600 0.004 . 1 . . . . . 12 ASN C . 50334 1 70 . 1 . 1 16 16 ASN CA C 13 49.832 0.003 . 1 . . . . . 12 ASN CA . 50334 1 71 . 1 . 1 16 16 ASN CB C 13 42.072 0.003 . 1 . . . . . 12 ASN CB . 50334 1 72 . 1 . 1 16 16 ASN N N 15 118.386 0.021 . 1 . . . . . 12 ASN N . 50334 1 73 . 1 . 1 17 17 GLN H H 1 7.360 0.005 . 1 . . . . . 13 GLN H . 50334 1 74 . 1 . 1 17 17 GLN HE21 H 1 7.500 0.002 . 1 . . . . . 13 GLN HE21 . 50334 1 75 . 1 . 1 17 17 GLN HE22 H 1 6.801 0.001 . 1 . . . . . 13 GLN HE22 . 50334 1 76 . 1 . 1 17 17 GLN C C 13 170.419 0.000 . 1 . . . . . 13 GLN C . 50334 1 77 . 1 . 1 17 17 GLN CA C 13 53.787 0.000 . 1 . . . . . 13 GLN CA . 50334 1 78 . 1 . 1 17 17 GLN CB C 13 29.116 0.000 . 1 . . . . . 13 GLN CB . 50334 1 79 . 1 . 1 17 17 GLN CG C 13 32.124 0.000 . 1 . . . . . 13 GLN CG . 50334 1 80 . 1 . 1 17 17 GLN N N 15 112.497 0.033 . 1 . . . . . 13 GLN N . 50334 1 81 . 1 . 1 17 17 GLN NE2 N 15 112.649 0.027 . 1 . . . . . 13 GLN NE2 . 50334 1 82 . 1 . 1 18 18 PRO C C 13 174.034 0.000 . 1 . . . . . 14 PRO C . 50334 1 83 . 1 . 1 18 18 PRO CA C 13 62.806 0.002 . 1 . . . . . 14 PRO CA . 50334 1 84 . 1 . 1 18 18 PRO CB C 13 32.388 0.002 . 1 . . . . . 14 PRO CB . 50334 1 85 . 1 . 1 19 19 TYR H H 1 8.920 0.002 . 1 . . . . . 15 TYR H . 50334 1 86 . 1 . 1 19 19 TYR C C 13 172.806 0.000 . 1 . . . . . 15 TYR C . 50334 1 87 . 1 . 1 19 19 TYR CA C 13 56.804 0.000 . 1 . . . . . 15 TYR CA . 50334 1 88 . 1 . 1 19 19 TYR CB C 13 38.177 0.000 . 1 . . . . . 15 TYR CB . 50334 1 89 . 1 . 1 19 19 TYR N N 15 123.871 0.025 . 1 . . . . . 15 TYR N . 50334 1 90 . 1 . 1 20 20 PRO C C 13 174.358 0.000 . 1 . . . . . 16 PRO C . 50334 1 91 . 1 . 1 20 20 PRO CA C 13 64.263 0.010 . 1 . . . . . 16 PRO CA . 50334 1 92 . 1 . 1 20 20 PRO CB C 13 31.846 0.007 . 1 . . . . . 16 PRO CB . 50334 1 93 . 1 . 1 21 21 ASN H H 1 8.597 0.003 . 1 . . . . . 17 ASN H . 50334 1 94 . 1 . 1 21 21 ASN HD21 H 1 7.641 0.007 . 1 . . . . . 17 ASN HD21 . 50334 1 95 . 1 . 1 21 21 ASN HD22 H 1 6.986 0.002 . 1 . . . . . 17 ASN HD22 . 50334 1 96 . 1 . 1 21 21 ASN C C 13 171.600 0.005 . 1 . . . . . 17 ASN C . 50334 1 97 . 1 . 1 21 21 ASN CA C 13 53.358 0.007 . 1 . . . . . 17 ASN CA . 50334 1 98 . 1 . 1 21 21 ASN CB C 13 37.559 0.004 . 1 . . . . . 17 ASN CB . 50334 1 99 . 1 . 1 21 21 ASN N N 15 114.516 0.021 . 1 . . . . . 17 ASN N . 50334 1 100 . 1 . 1 21 21 ASN ND2 N 15 113.981 0.042 . 1 . . . . . 17 ASN ND2 . 50334 1 101 . 1 . 1 22 22 ALA H H 1 7.482 0.004 . 1 . . . . . 18 ALA H . 50334 1 102 . 1 . 1 22 22 ALA C C 13 174.077 0.006 . 1 . . . . . 18 ALA C . 50334 1 103 . 1 . 1 22 22 ALA CA C 13 52.326 0.002 . 1 . . . . . 18 ALA CA . 50334 1 104 . 1 . 1 22 22 ALA CB C 13 21.522 0.007 . 1 . . . . . 18 ALA CB . 50334 1 105 . 1 . 1 22 22 ALA N N 15 121.847 0.025 . 1 . . . . . 18 ALA N . 50334 1 106 . 1 . 1 23 23 SER H H 1 8.919 0.003 . 1 . . . . . 19 SER H . 50334 1 107 . 1 . 1 23 23 SER C C 13 170.129 0.004 . 1 . . . . . 19 SER C . 50334 1 108 . 1 . 1 23 23 SER CA C 13 57.247 0.011 . 1 . . . . . 19 SER CA . 50334 1 109 . 1 . 1 23 23 SER CB C 13 65.830 0.007 . 1 . . . . . 19 SER CB . 50334 1 110 . 1 . 1 23 23 SER N N 15 113.623 0.028 . 1 . . . . . 19 SER N . 50334 1 111 . 1 . 1 24 24 PHE H H 1 7.860 0.002 . 1 . . . . . 20 PHE H . 50334 1 112 . 1 . 1 24 24 PHE C C 13 172.661 0.005 . 1 . . . . . 20 PHE C . 50334 1 113 . 1 . 1 24 24 PHE CA C 13 58.240 0.009 . 1 . . . . . 20 PHE CA . 50334 1 114 . 1 . 1 24 24 PHE CB C 13 38.433 0.010 . 1 . . . . . 20 PHE CB . 50334 1 115 . 1 . 1 24 24 PHE N N 15 124.148 0.034 . 1 . . . . . 20 PHE N . 50334 1 116 . 1 . 1 25 25 ASP H H 1 8.342 0.005 . 1 . . . . . 21 ASP H . 50334 1 117 . 1 . 1 25 25 ASP C C 13 173.679 0.000 . 1 . . . . . 21 ASP C . 50334 1 118 . 1 . 1 25 25 ASP CA C 13 52.531 0.000 . 1 . . . . . 21 ASP CA . 50334 1 119 . 1 . 1 25 25 ASP CB C 13 39.271 0.000 . 1 . . . . . 21 ASP CB . 50334 1 120 . 1 . 1 25 25 ASP N N 15 126.962 0.029 . 1 . . . . . 21 ASP N . 50334 1 121 . 1 . 1 27 27 PHE H H 1 5.560 0.002 . 1 . . . . . 23 PHE H . 50334 1 122 . 1 . 1 27 27 PHE C C 13 169.306 0.000 . 1 . . . . . 23 PHE C . 50334 1 123 . 1 . 1 27 27 PHE CA C 13 55.369 0.000 . 1 . . . . . 23 PHE CA . 50334 1 124 . 1 . 1 27 27 PHE CB C 13 40.639 0.004 . 1 . . . . . 23 PHE CB . 50334 1 125 . 1 . 1 27 27 PHE N N 15 113.772 0.013 . 1 . . . . . 23 PHE N . 50334 1 126 . 1 . 1 28 28 LYS H H 1 8.105 0.002 . 1 . . . . . 24 LYS H . 50334 1 127 . 1 . 1 28 28 LYS C C 13 172.052 0.006 . 1 . . . . . 24 LYS C . 50334 1 128 . 1 . 1 28 28 LYS CA C 13 53.730 0.002 . 1 . . . . . 24 LYS CA . 50334 1 129 . 1 . 1 28 28 LYS CB C 13 36.306 0.003 . 1 . . . . . 24 LYS CB . 50334 1 130 . 1 . 1 28 28 LYS N N 15 115.261 0.009 . 1 . . . . . 24 LYS N . 50334 1 131 . 1 . 1 29 29 PHE H H 1 9.942 0.004 . 1 . . . . . 25 PHE H . 50334 1 132 . 1 . 1 29 29 PHE C C 13 173.967 0.005 . 1 . . . . . 25 PHE C . 50334 1 133 . 1 . 1 29 29 PHE CA C 13 58.092 0.004 . 1 . . . . . 25 PHE CA . 50334 1 134 . 1 . 1 29 29 PHE CB C 13 40.583 0.001 . 1 . . . . . 25 PHE CB . 50334 1 135 . 1 . 1 29 29 PHE N N 15 122.485 0.020 . 1 . . . . . 25 PHE N . 50334 1 136 . 1 . 1 30 30 VAL H H 1 8.985 0.005 . 1 . . . . . 26 VAL H . 50334 1 137 . 1 . 1 30 30 VAL C C 13 171.111 0.004 . 1 . . . . . 26 VAL C . 50334 1 138 . 1 . 1 30 30 VAL CA C 13 60.489 0.006 . 1 . . . . . 26 VAL CA . 50334 1 139 . 1 . 1 30 30 VAL CB C 13 35.109 0.001 . 1 . . . . . 26 VAL CB . 50334 1 140 . 1 . 1 30 30 VAL N N 15 117.738 0.021 . 1 . . . . . 26 VAL N . 50334 1 141 . 1 . 1 31 31 CYS H H 1 8.593 0.012 . 1 . . . . . 27 CYS H . 50334 1 142 . 1 . 1 31 31 CYS C C 13 169.757 0.001 . 1 . . . . . 27 CYS C . 50334 1 143 . 1 . 1 31 31 CYS CA C 13 58.398 0.006 . 1 . . . . . 27 CYS CA . 50334 1 144 . 1 . 1 31 31 CYS CB C 13 30.393 0.002 . 1 . . . . . 27 CYS CB . 50334 1 145 . 1 . 1 31 31 CYS N N 15 123.290 0.166 . 1 . . . . . 27 CYS N . 50334 1 146 . 1 . 1 32 32 ASP H H 1 9.292 0.003 . 1 . . . . . 28 ASP H . 50334 1 147 . 1 . 1 32 32 ASP C C 13 174.487 0.002 . 1 . . . . . 28 ASP C . 50334 1 148 . 1 . 1 32 32 ASP CA C 13 57.418 0.013 . 1 . . . . . 28 ASP CA . 50334 1 149 . 1 . 1 32 32 ASP CB C 13 40.198 0.004 . 1 . . . . . 28 ASP CB . 50334 1 150 . 1 . 1 32 32 ASP N N 15 129.249 0.031 . 1 . . . . . 28 ASP N . 50334 1 151 . 1 . 1 33 33 ASN H H 1 7.880 0.004 . 1 . . . . . 29 ASN H . 50334 1 152 . 1 . 1 33 33 ASN C C 13 171.283 0.003 . 1 . . . . . 29 ASN C . 50334 1 153 . 1 . 1 33 33 ASN CA C 13 52.753 0.002 . 1 . . . . . 29 ASN CA . 50334 1 154 . 1 . 1 33 33 ASN CB C 13 37.449 0.059 . 1 . . . . . 29 ASN CB . 50334 1 155 . 1 . 1 33 33 ASN N N 15 118.141 0.029 . 1 . . . . . 29 ASN N . 50334 1 156 . 1 . 1 34 34 ILE H H 1 7.930 0.003 . 1 . . . . . 30 ILE H . 50334 1 157 . 1 . 1 34 34 ILE C C 13 174.903 0.004 . 1 . . . . . 30 ILE C . 50334 1 158 . 1 . 1 34 34 ILE CA C 13 64.174 0.011 . 1 . . . . . 30 ILE CA . 50334 1 159 . 1 . 1 34 34 ILE CB C 13 37.984 0.040 . 1 . . . . . 30 ILE CB . 50334 1 160 . 1 . 1 34 34 ILE N N 15 126.289 0.020 . 1 . . . . . 30 ILE N . 50334 1 161 . 1 . 1 35 35 LYS H H 1 8.144 0.002 . 1 . . . . . 31 LYS H . 50334 1 162 . 1 . 1 35 35 LYS C C 13 174.627 0.004 . 1 . . . . . 31 LYS C . 50334 1 163 . 1 . 1 35 35 LYS CA C 13 58.792 0.007 . 1 . . . . . 31 LYS CA . 50334 1 164 . 1 . 1 35 35 LYS CB C 13 32.255 0.004 . 1 . . . . . 31 LYS CB . 50334 1 165 . 1 . 1 35 35 LYS N N 15 120.579 0.030 . 1 . . . . . 31 LYS N . 50334 1 166 . 1 . 1 36 36 PHE H H 1 7.894 0.002 . 1 . . . . . 32 PHE H . 50334 1 167 . 1 . 1 36 36 PHE C C 13 174.912 0.004 . 1 . . . . . 32 PHE C . 50334 1 168 . 1 . 1 36 36 PHE CA C 13 61.049 0.008 . 1 . . . . . 32 PHE CA . 50334 1 169 . 1 . 1 36 36 PHE CB C 13 39.096 0.006 . 1 . . . . . 32 PHE CB . 50334 1 170 . 1 . 1 36 36 PHE N N 15 119.464 0.024 . 1 . . . . . 32 PHE N . 50334 1 171 . 1 . 1 37 37 ALA H H 1 7.275 0.005 . 1 . . . . . 33 ALA H . 50334 1 172 . 1 . 1 37 37 ALA C C 13 175.781 0.004 . 1 . . . . . 33 ALA C . 50334 1 173 . 1 . 1 37 37 ALA CA C 13 55.475 0.003 . 1 . . . . . 33 ALA CA . 50334 1 174 . 1 . 1 37 37 ALA CB C 13 17.925 0.001 . 1 . . . . . 33 ALA CB . 50334 1 175 . 1 . 1 37 37 ALA N N 15 116.833 0.032 . 1 . . . . . 33 ALA N . 50334 1 176 . 1 . 1 38 38 ASP H H 1 8.881 0.003 . 1 . . . . . 34 ASP H . 50334 1 177 . 1 . 1 38 38 ASP C C 13 177.026 0.004 . 1 . . . . . 34 ASP C . 50334 1 178 . 1 . 1 38 38 ASP CA C 13 57.742 0.019 . 1 . . . . . 34 ASP CA . 50334 1 179 . 1 . 1 38 38 ASP CB C 13 40.299 0.015 . 1 . . . . . 34 ASP CB . 50334 1 180 . 1 . 1 38 38 ASP N N 15 118.401 0.028 . 1 . . . . . 34 ASP N . 50334 1 181 . 1 . 1 39 39 ASP H H 1 8.918 0.001 . 1 . . . . . 35 ASP H . 50334 1 182 . 1 . 1 39 39 ASP C C 13 177.804 0.005 . 1 . . . . . 35 ASP C . 50334 1 183 . 1 . 1 39 39 ASP CA C 13 57.513 0.032 . 1 . . . . . 35 ASP CA . 50334 1 184 . 1 . 1 39 39 ASP CB C 13 39.974 0.015 . 1 . . . . . 35 ASP CB . 50334 1 185 . 1 . 1 39 39 ASP N N 15 121.906 0.026 . 1 . . . . . 35 ASP N . 50334 1 186 . 1 . 1 40 40 LEU H H 1 8.133 0.002 . 1 . . . . . 36 LEU H . 50334 1 187 . 1 . 1 40 40 LEU C C 13 176.802 0.005 . 1 . . . . . 36 LEU C . 50334 1 188 . 1 . 1 40 40 LEU CA C 13 58.042 0.008 . 1 . . . . . 36 LEU CA . 50334 1 189 . 1 . 1 40 40 LEU CB C 13 42.299 0.004 . 1 . . . . . 36 LEU CB . 50334 1 190 . 1 . 1 40 40 LEU N N 15 121.785 0.016 . 1 . . . . . 36 LEU N . 50334 1 191 . 1 . 1 41 41 ASN H H 1 9.062 0.005 . 1 . . . . . 37 ASN H . 50334 1 192 . 1 . 1 41 41 ASN C C 13 176.469 0.003 . 1 . . . . . 37 ASN C . 50334 1 193 . 1 . 1 41 41 ASN CA C 13 55.368 0.001 . 1 . . . . . 37 ASN CA . 50334 1 194 . 1 . 1 41 41 ASN CB C 13 37.862 0.005 . 1 . . . . . 37 ASN CB . 50334 1 195 . 1 . 1 41 41 ASN N N 15 117.108 0.032 . 1 . . . . . 37 ASN N . 50334 1 196 . 1 . 1 42 42 GLN H H 1 8.184 0.003 . 1 . . . . . 38 GLN H . 50334 1 197 . 1 . 1 42 42 GLN HE21 H 1 7.537 0.001 . 1 . . . . . 38 GLN HE21 . 50334 1 198 . 1 . 1 42 42 GLN HE22 H 1 6.852 0.004 . 1 . . . . . 38 GLN HE22 . 50334 1 199 . 1 . 1 42 42 GLN C C 13 175.424 0.006 . 1 . . . . . 38 GLN C . 50334 1 200 . 1 . 1 42 42 GLN CA C 13 58.518 0.003 . 1 . . . . . 38 GLN CA . 50334 1 201 . 1 . 1 42 42 GLN CB C 13 28.455 0.003 . 1 . . . . . 38 GLN CB . 50334 1 202 . 1 . 1 42 42 GLN CG C 13 34.052 0.000 . 1 . . . . . 38 GLN CG . 50334 1 203 . 1 . 1 42 42 GLN N N 15 121.580 0.037 . 1 . . . . . 38 GLN N . 50334 1 204 . 1 . 1 42 42 GLN NE2 N 15 113.062 0.028 . 1 . . . . . 38 GLN NE2 . 50334 1 205 . 1 . 1 43 43 LEU H H 1 7.611 0.005 . 1 . . . . . 39 LEU H . 50334 1 206 . 1 . 1 43 43 LEU C C 13 176.998 0.004 . 1 . . . . . 39 LEU C . 50334 1 207 . 1 . 1 43 43 LEU CA C 13 57.378 0.002 . 1 . . . . . 39 LEU CA . 50334 1 208 . 1 . 1 43 43 LEU CB C 13 42.284 0.008 . 1 . . . . . 39 LEU CB . 50334 1 209 . 1 . 1 43 43 LEU N N 15 119.107 0.022 . 1 . . . . . 39 LEU N . 50334 1 210 . 1 . 1 44 44 THR H H 1 7.865 0.004 . 1 . . . . . 40 THR H . 50334 1 211 . 1 . 1 44 44 THR C C 13 173.283 0.005 . 1 . . . . . 40 THR C . 50334 1 212 . 1 . 1 44 44 THR CA C 13 62.944 0.008 . 1 . . . . . 40 THR CA . 50334 1 213 . 1 . 1 44 44 THR CB C 13 69.433 0.005 . 1 . . . . . 40 THR CB . 50334 1 214 . 1 . 1 44 44 THR N N 15 108.059 0.033 . 1 . . . . . 40 THR N . 50334 1 215 . 1 . 1 45 45 GLY H H 1 7.403 0.007 . 1 . . . . . 41 GLY H . 50334 1 216 . 1 . 1 45 45 GLY C C 13 172.433 0.006 . 1 . . . . . 41 GLY C . 50334 1 217 . 1 . 1 45 45 GLY CA C 13 45.964 0.006 . 1 . . . . . 41 GLY CA . 50334 1 218 . 1 . 1 45 45 GLY N N 15 106.298 0.033 . 1 . . . . . 41 GLY N . 50334 1 219 . 1 . 1 46 46 TYR H H 1 8.063 0.002 . 1 . . . . . 42 TYR H . 50334 1 220 . 1 . 1 46 46 TYR C C 13 170.855 0.001 . 1 . . . . . 42 TYR C . 50334 1 221 . 1 . 1 46 46 TYR CA C 13 58.263 0.003 . 1 . . . . . 42 TYR CA . 50334 1 222 . 1 . 1 46 46 TYR CB C 13 38.730 0.014 . 1 . . . . . 42 TYR CB . 50334 1 223 . 1 . 1 46 46 TYR N N 15 121.993 0.013 . 1 . . . . . 42 TYR N . 50334 1 224 . 1 . 1 47 47 LYS H H 1 8.805 0.008 . 1 . . . . . 43 LYS H . 50334 1 225 . 1 . 1 47 47 LYS C C 13 171.593 0.003 . 1 . . . . . 43 LYS C . 50334 1 226 . 1 . 1 47 47 LYS CA C 13 53.737 0.003 . 1 . . . . . 43 LYS CA . 50334 1 227 . 1 . 1 47 47 LYS CB C 13 35.293 0.005 . 1 . . . . . 43 LYS CB . 50334 1 228 . 1 . 1 47 47 LYS N N 15 127.073 0.009 . 1 . . . . . 43 LYS N . 50334 1 229 . 1 . 1 48 48 LYS H H 1 8.118 0.001 . 1 . . . . . 44 LYS H . 50334 1 230 . 1 . 1 48 48 LYS C C 13 172.059 0.000 . 1 . . . . . 44 LYS C . 50334 1 231 . 1 . 1 48 48 LYS CA C 13 55.197 0.000 . 1 . . . . . 44 LYS CA . 50334 1 232 . 1 . 1 48 48 LYS CB C 13 32.225 0.000 . 1 . . . . . 44 LYS CB . 50334 1 233 . 1 . 1 48 48 LYS N N 15 124.015 0.015 . 1 . . . . . 44 LYS N . 50334 1 234 . 1 . 1 49 49 PRO C C 13 172.878 0.000 . 1 . . . . . 45 PRO C . 50334 1 235 . 1 . 1 49 49 PRO CA C 13 61.761 0.010 . 1 . . . . . 45 PRO CA . 50334 1 236 . 1 . 1 49 49 PRO CB C 13 34.094 0.010 . 1 . . . . . 45 PRO CB . 50334 1 237 . 1 . 1 50 50 ALA H H 1 8.733 0.001 . 1 . . . . . 46 ALA H . 50334 1 238 . 1 . 1 50 50 ALA C C 13 175.964 0.005 . 1 . . . . . 46 ALA C . 50334 1 239 . 1 . 1 50 50 ALA CA C 13 51.718 0.009 . 1 . . . . . 46 ALA CA . 50334 1 240 . 1 . 1 50 50 ALA CB C 13 20.473 0.004 . 1 . . . . . 46 ALA CB . 50334 1 241 . 1 . 1 50 50 ALA N N 15 124.192 0.032 . 1 . . . . . 46 ALA N . 50334 1 242 . 1 . 1 51 51 SER H H 1 8.677 0.005 . 1 . . . . . 47 SER H . 50334 1 243 . 1 . 1 51 51 SER C C 13 171.809 0.007 . 1 . . . . . 47 SER C . 50334 1 244 . 1 . 1 51 51 SER CA C 13 59.456 0.008 . 1 . . . . . 47 SER CA . 50334 1 245 . 1 . 1 51 51 SER CB C 13 63.178 0.006 . 1 . . . . . 47 SER CB . 50334 1 246 . 1 . 1 51 51 SER N N 15 117.461 0.023 . 1 . . . . . 47 SER N . 50334 1 247 . 1 . 1 52 52 ARG H H 1 7.280 0.005 . 1 . . . . . 48 ARG H . 50334 1 248 . 1 . 1 52 52 ARG C C 13 170.487 0.000 . 1 . . . . . 48 ARG C . 50334 1 249 . 1 . 1 52 52 ARG CA C 13 54.823 0.007 . 1 . . . . . 48 ARG CA . 50334 1 250 . 1 . 1 52 52 ARG CB C 13 30.613 0.002 . 1 . . . . . 48 ARG CB . 50334 1 251 . 1 . 1 52 52 ARG N N 15 115.580 0.008 . 1 . . . . . 48 ARG N . 50334 1 252 . 1 . 1 53 53 GLU H H 1 8.643 0.000 . 1 . . . . . 49 GLU H . 50334 1 253 . 1 . 1 53 53 GLU C C 13 173.106 0.004 . 1 . . . . . 49 GLU C . 50334 1 254 . 1 . 1 53 53 GLU CA C 13 54.161 0.011 . 1 . . . . . 49 GLU CA . 50334 1 255 . 1 . 1 53 53 GLU CB C 13 32.555 0.004 . 1 . . . . . 49 GLU CB . 50334 1 256 . 1 . 1 53 53 GLU N N 15 118.900 0.034 . 1 . . . . . 49 GLU N . 50334 1 257 . 1 . 1 54 54 LEU H H 1 8.899 0.004 . 1 . . . . . 50 LEU H . 50334 1 258 . 1 . 1 54 54 LEU C C 13 172.178 0.003 . 1 . . . . . 50 LEU C . 50334 1 259 . 1 . 1 54 54 LEU CA C 13 53.046 0.005 . 1 . . . . . 50 LEU CA . 50334 1 260 . 1 . 1 54 54 LEU CB C 13 44.198 0.006 . 1 . . . . . 50 LEU CB . 50334 1 261 . 1 . 1 54 54 LEU N N 15 124.013 0.025 . 1 . . . . . 50 LEU N . 50334 1 262 . 1 . 1 55 55 LYS H H 1 9.964 0.004 . 1 . . . . . 51 LYS H . 50334 1 263 . 1 . 1 55 55 LYS C C 13 173.979 0.004 . 1 . . . . . 51 LYS C . 50334 1 264 . 1 . 1 55 55 LYS CA C 13 55.511 0.004 . 1 . . . . . 51 LYS CA . 50334 1 265 . 1 . 1 55 55 LYS CB C 13 33.244 0.037 . 1 . . . . . 51 LYS CB . 50334 1 266 . 1 . 1 55 55 LYS N N 15 126.585 0.032 . 1 . . . . . 51 LYS N . 50334 1 267 . 1 . 1 56 56 VAL H H 1 9.055 0.003 . 1 . . . . . 52 VAL H . 50334 1 268 . 1 . 1 56 56 VAL C C 13 173.694 0.005 . 1 . . . . . 52 VAL C . 50334 1 269 . 1 . 1 56 56 VAL CA C 13 60.153 0.012 . 1 . . . . . 52 VAL CA . 50334 1 270 . 1 . 1 56 56 VAL CB C 13 33.549 0.027 . 1 . . . . . 52 VAL CB . 50334 1 271 . 1 . 1 56 56 VAL N N 15 128.377 0.029 . 1 . . . . . 52 VAL N . 50334 1 272 . 1 . 1 57 57 THR H H 1 8.459 0.005 . 1 . . . . . 53 THR H . 50334 1 273 . 1 . 1 57 57 THR C C 13 169.815 0.003 . 1 . . . . . 53 THR C . 50334 1 274 . 1 . 1 57 57 THR CA C 13 59.329 0.000 . 1 . . . . . 53 THR CA . 50334 1 275 . 1 . 1 57 57 THR CB C 13 71.283 0.005 . 1 . . . . . 53 THR CB . 50334 1 276 . 1 . 1 57 57 THR N N 15 117.806 0.024 . 1 . . . . . 53 THR N . 50334 1 277 . 1 . 1 58 58 PHE H H 1 9.095 0.004 . 1 . . . . . 54 PHE H . 50334 1 278 . 1 . 1 58 58 PHE C C 13 173.000 0.005 . 1 . . . . . 54 PHE C . 50334 1 279 . 1 . 1 58 58 PHE CA C 13 57.486 0.005 . 1 . . . . . 54 PHE CA . 50334 1 280 . 1 . 1 58 58 PHE CB C 13 39.450 0.003 . 1 . . . . . 54 PHE CB . 50334 1 281 . 1 . 1 58 58 PHE N N 15 119.246 0.031 . 1 . . . . . 54 PHE N . 50334 1 282 . 1 . 1 59 59 PHE H H 1 9.068 0.003 . 1 . . . . . 55 PHE H . 50334 1 283 . 1 . 1 59 59 PHE C C 13 172.149 0.000 . 1 . . . . . 55 PHE C . 50334 1 284 . 1 . 1 59 59 PHE CA C 13 58.480 0.000 . 1 . . . . . 55 PHE CA . 50334 1 285 . 1 . 1 59 59 PHE CB C 13 40.389 0.000 . 1 . . . . . 55 PHE CB . 50334 1 286 . 1 . 1 59 59 PHE N N 15 127.651 0.038 . 1 . . . . . 55 PHE N . 50334 1 287 . 1 . 1 60 60 PRO C C 13 171.090 0.052 . 1 . . . . . 56 PRO C . 50334 1 288 . 1 . 1 60 60 PRO CA C 13 63.282 0.001 . 1 . . . . . 56 PRO CA . 50334 1 289 . 1 . 1 60 60 PRO CB C 13 33.186 0.005 . 1 . . . . . 56 PRO CB . 50334 1 290 . 1 . 1 61 61 ASP H H 1 9.090 0.007 . 1 . . . . . 57 ASP H . 50334 1 291 . 1 . 1 61 61 ASP C C 13 173.445 0.011 . 1 . . . . . 57 ASP C . 50334 1 292 . 1 . 1 61 61 ASP CA C 13 54.464 0.013 . 1 . . . . . 57 ASP CA . 50334 1 293 . 1 . 1 61 61 ASP CB C 13 40.751 0.006 . 1 . . . . . 57 ASP CB . 50334 1 294 . 1 . 1 61 61 ASP N N 15 127.774 0.042 . 1 . . . . . 57 ASP N . 50334 1 295 . 1 . 1 62 62 LEU H H 1 8.471 0.011 . 1 . . . . . 58 LEU H . 50334 1 296 . 1 . 1 62 62 LEU C C 13 174.511 0.009 . 1 . . . . . 58 LEU C . 50334 1 297 . 1 . 1 62 62 LEU CA C 13 53.263 0.003 . 1 . . . . . 58 LEU CA . 50334 1 298 . 1 . 1 62 62 LEU CB C 13 40.875 0.001 . 1 . . . . . 58 LEU CB . 50334 1 299 . 1 . 1 62 62 LEU N N 15 127.903 0.023 . 1 . . . . . 58 LEU N . 50334 1 300 . 1 . 1 63 63 ASN H H 1 8.545 0.004 . 1 . . . . . 59 ASN H . 50334 1 301 . 1 . 1 63 63 ASN C C 13 173.752 0.007 . 1 . . . . . 59 ASN C . 50334 1 302 . 1 . 1 63 63 ASN CA C 13 55.434 0.009 . 1 . . . . . 59 ASN CA . 50334 1 303 . 1 . 1 63 63 ASN CB C 13 38.802 0.013 . 1 . . . . . 59 ASN CB . 50334 1 304 . 1 . 1 63 63 ASN N N 15 116.630 0.033 . 1 . . . . . 59 ASN N . 50334 1 305 . 1 . 1 64 64 GLY H H 1 8.109 0.004 . 1 . . . . . 60 GLY H . 50334 1 306 . 1 . 1 64 64 GLY C C 13 169.687 0.013 . 1 . . . . . 60 GLY C . 50334 1 307 . 1 . 1 64 64 GLY CA C 13 45.316 0.004 . 1 . . . . . 60 GLY CA . 50334 1 308 . 1 . 1 64 64 GLY N N 15 108.850 0.020 . 1 . . . . . 60 GLY N . 50334 1 309 . 1 . 1 65 65 ASP H H 1 8.513 0.004 . 1 . . . . . 61 ASP H . 50334 1 310 . 1 . 1 65 65 ASP C C 13 172.722 0.005 . 1 . . . . . 61 ASP C . 50334 1 311 . 1 . 1 65 65 ASP CA C 13 57.207 0.007 . 1 . . . . . 61 ASP CA . 50334 1 312 . 1 . 1 65 65 ASP CB C 13 43.619 0.003 . 1 . . . . . 61 ASP CB . 50334 1 313 . 1 . 1 65 65 ASP N N 15 119.065 0.038 . 1 . . . . . 61 ASP N . 50334 1 314 . 1 . 1 66 66 VAL H H 1 8.021 0.004 . 1 . . . . . 62 VAL H . 50334 1 315 . 1 . 1 66 66 VAL C C 13 171.033 0.003 . 1 . . . . . 62 VAL C . 50334 1 316 . 1 . 1 66 66 VAL CA C 13 59.582 0.083 . 1 . . . . . 62 VAL CA . 50334 1 317 . 1 . 1 66 66 VAL CB C 13 36.136 0.001 . 1 . . . . . 62 VAL CB . 50334 1 318 . 1 . 1 66 66 VAL N N 15 116.286 0.023 . 1 . . . . . 62 VAL N . 50334 1 319 . 1 . 1 67 67 VAL H H 1 8.228 0.005 . 1 . . . . . 63 VAL H . 50334 1 320 . 1 . 1 67 67 VAL C C 13 171.351 0.005 . 1 . . . . . 63 VAL C . 50334 1 321 . 1 . 1 67 67 VAL CA C 13 59.784 0.029 . 1 . . . . . 63 VAL CA . 50334 1 322 . 1 . 1 67 67 VAL CB C 13 34.378 0.002 . 1 . . . . . 63 VAL CB . 50334 1 323 . 1 . 1 67 67 VAL N N 15 125.776 0.030 . 1 . . . . . 63 VAL N . 50334 1 324 . 1 . 1 68 68 ALA H H 1 9.288 0.004 . 1 . . . . . 64 ALA H . 50334 1 325 . 1 . 1 68 68 ALA C C 13 173.891 0.004 . 1 . . . . . 64 ALA C . 50334 1 326 . 1 . 1 68 68 ALA CA C 13 49.791 0.005 . 1 . . . . . 64 ALA CA . 50334 1 327 . 1 . 1 68 68 ALA CB C 13 20.381 0.002 . 1 . . . . . 64 ALA CB . 50334 1 328 . 1 . 1 68 68 ALA N N 15 128.366 0.031 . 1 . . . . . 64 ALA N . 50334 1 329 . 1 . 1 69 69 ILE H H 1 9.402 0.004 . 1 . . . . . 65 ILE H . 50334 1 330 . 1 . 1 69 69 ILE C C 13 172.022 0.004 . 1 . . . . . 65 ILE C . 50334 1 331 . 1 . 1 69 69 ILE CA C 13 57.064 0.105 . 1 . . . . . 65 ILE CA . 50334 1 332 . 1 . 1 69 69 ILE CB C 13 38.552 0.030 . 1 . . . . . 65 ILE CB . 50334 1 333 . 1 . 1 69 69 ILE N N 15 126.550 0.032 . 1 . . . . . 65 ILE N . 50334 1 334 . 1 . 1 70 70 ASP H H 1 9.204 0.003 . 1 . . . . . 66 ASP H . 50334 1 335 . 1 . 1 70 70 ASP C C 13 174.621 0.000 . 1 . . . . . 66 ASP C . 50334 1 336 . 1 . 1 70 70 ASP CA C 13 54.995 0.028 . 1 . . . . . 66 ASP CA . 50334 1 337 . 1 . 1 70 70 ASP CB C 13 42.577 0.037 . 1 . . . . . 66 ASP CB . 50334 1 338 . 1 . 1 70 70 ASP N N 15 128.469 0.036 . 1 . . . . . 66 ASP N . 50334 1 339 . 1 . 1 71 71 TYR H H 1 9.209 0.001 . 1 . . . . . 67 TYR H . 50334 1 340 . 1 . 1 71 71 TYR C C 13 173.547 0.001 . 1 . . . . . 67 TYR C . 50334 1 341 . 1 . 1 71 71 TYR CA C 13 59.609 0.009 . 1 . . . . . 67 TYR CA . 50334 1 342 . 1 . 1 71 71 TYR CB C 13 40.203 0.037 . 1 . . . . . 67 TYR CB . 50334 1 343 . 1 . 1 71 71 TYR N N 15 128.445 0.007 . 1 . . . . . 67 TYR N . 50334 1 344 . 1 . 1 72 72 LYS H H 1 9.558 0.002 . 1 . . . . . 68 LYS H . 50334 1 345 . 1 . 1 72 72 LYS C C 13 174.549 0.002 . 1 . . . . . 68 LYS C . 50334 1 346 . 1 . 1 72 72 LYS CA C 13 58.418 0.009 . 1 . . . . . 68 LYS CA . 50334 1 347 . 1 . 1 72 72 LYS CB C 13 30.683 0.085 . 1 . . . . . 68 LYS CB . 50334 1 348 . 1 . 1 72 72 LYS N N 15 121.879 0.028 . 1 . . . . . 68 LYS N . 50334 1 349 . 1 . 1 73 73 HIS H H 1 8.245 0.004 . 1 . . . . . 69 HIS H . 50334 1 350 . 1 . 1 73 73 HIS HE2 H 1 11.630 0.000 . 1 . . . . . 69 HIS HE2 . 50334 1 351 . 1 . 1 73 73 HIS C C 13 171.528 0.004 . 1 . . . . . 69 HIS C . 50334 1 352 . 1 . 1 73 73 HIS CA C 13 56.252 0.003 . 1 . . . . . 69 HIS CA . 50334 1 353 . 1 . 1 73 73 HIS CB C 13 30.394 0.035 . 1 . . . . . 69 HIS CB . 50334 1 354 . 1 . 1 73 73 HIS N N 15 117.892 0.029 . 1 . . . . . 69 HIS N . 50334 1 355 . 1 . 1 74 74 TYR H H 1 7.536 0.004 . 1 . . . . . 70 TYR H . 50334 1 356 . 1 . 1 74 74 TYR C C 13 172.990 0.005 . 1 . . . . . 70 TYR C . 50334 1 357 . 1 . 1 74 74 TYR CA C 13 60.953 0.024 . 1 . . . . . 70 TYR CA . 50334 1 358 . 1 . 1 74 74 TYR CB C 13 38.430 0.049 . 1 . . . . . 70 TYR CB . 50334 1 359 . 1 . 1 74 74 TYR N N 15 121.755 0.023 . 1 . . . . . 70 TYR N . 50334 1 360 . 1 . 1 75 75 THR H H 1 6.071 0.014 . 1 . . . . . 71 THR H . 50334 1 361 . 1 . 1 75 75 THR C C 13 169.095 0.000 . 1 . . . . . 71 THR C . 50334 1 362 . 1 . 1 75 75 THR CA C 13 58.211 0.000 . 1 . . . . . 71 THR CA . 50334 1 363 . 1 . 1 75 75 THR CB C 13 69.625 0.000 . 1 . . . . . 71 THR CB . 50334 1 364 . 1 . 1 75 75 THR N N 15 118.977 0.064 . 1 . . . . . 71 THR N . 50334 1 365 . 1 . 1 77 77 SER C C 13 172.665 0.000 . 1 . . . . . 73 SER C . 50334 1 366 . 1 . 1 77 77 SER CA C 13 60.767 0.012 . 1 . . . . . 73 SER CA . 50334 1 367 . 1 . 1 77 77 SER CB C 13 62.291 0.001 . 1 . . . . . 73 SER CB . 50334 1 368 . 1 . 1 78 78 PHE H H 1 7.706 0.005 . 1 . . . . . 74 PHE H . 50334 1 369 . 1 . 1 78 78 PHE C C 13 173.829 0.002 . 1 . . . . . 74 PHE C . 50334 1 370 . 1 . 1 78 78 PHE CA C 13 53.759 0.001 . 1 . . . . . 74 PHE CA . 50334 1 371 . 1 . 1 78 78 PHE CB C 13 38.535 0.004 . 1 . . . . . 74 PHE CB . 50334 1 372 . 1 . 1 78 78 PHE N N 15 118.932 0.029 . 1 . . . . . 74 PHE N . 50334 1 373 . 1 . 1 79 79 LYS H H 1 7.301 0.004 . 1 . . . . . 75 LYS H . 50334 1 374 . 1 . 1 79 79 LYS C C 13 173.842 0.008 . 1 . . . . . 75 LYS C . 50334 1 375 . 1 . 1 79 79 LYS CA C 13 59.535 0.006 . 1 . . . . . 75 LYS CA . 50334 1 376 . 1 . 1 79 79 LYS CB C 13 32.575 0.040 . 1 . . . . . 75 LYS CB . 50334 1 377 . 1 . 1 79 79 LYS N N 15 121.160 0.020 . 1 . . . . . 75 LYS N . 50334 1 378 . 1 . 1 80 80 LYS H H 1 7.876 0.006 . 1 . . . . . 76 LYS H . 50334 1 379 . 1 . 1 80 80 LYS C C 13 170.196 0.007 . 1 . . . . . 76 LYS C . 50334 1 380 . 1 . 1 80 80 LYS CA C 13 55.827 0.004 . 1 . . . . . 76 LYS CA . 50334 1 381 . 1 . 1 80 80 LYS CB C 13 32.919 0.037 . 1 . . . . . 76 LYS CB . 50334 1 382 . 1 . 1 80 80 LYS N N 15 113.706 0.039 . 1 . . . . . 76 LYS N . 50334 1 383 . 1 . 1 81 81 GLY H H 1 7.303 0.006 . 1 . . . . . 77 GLY H . 50334 1 384 . 1 . 1 81 81 GLY C C 13 170.882 0.006 . 1 . . . . . 77 GLY C . 50334 1 385 . 1 . 1 81 81 GLY CA C 13 44.296 0.009 . 1 . . . . . 77 GLY CA . 50334 1 386 . 1 . 1 81 81 GLY N N 15 103.093 0.026 . 1 . . . . . 77 GLY N . 50334 1 387 . 1 . 1 82 82 ALA H H 1 6.925 0.007 . 1 . . . . . 78 ALA H . 50334 1 388 . 1 . 1 82 82 ALA C C 13 172.740 0.001 . 1 . . . . . 78 ALA C . 50334 1 389 . 1 . 1 82 82 ALA CA C 13 51.135 0.003 . 1 . . . . . 78 ALA CA . 50334 1 390 . 1 . 1 82 82 ALA CB C 13 22.699 0.002 . 1 . . . . . 78 ALA CB . 50334 1 391 . 1 . 1 82 82 ALA N N 15 115.774 0.072 . 1 . . . . . 78 ALA N . 50334 1 392 . 1 . 1 83 83 LYS H H 1 9.025 0.005 . 1 . . . . . 79 LYS H . 50334 1 393 . 1 . 1 83 83 LYS C C 13 170.840 0.003 . 1 . . . . . 79 LYS C . 50334 1 394 . 1 . 1 83 83 LYS CA C 13 55.310 0.005 . 1 . . . . . 79 LYS CA . 50334 1 395 . 1 . 1 83 83 LYS CB C 13 37.362 0.006 . 1 . . . . . 79 LYS CB . 50334 1 396 . 1 . 1 83 83 LYS N N 15 119.280 0.027 . 1 . . . . . 79 LYS N . 50334 1 397 . 1 . 1 84 84 LEU H H 1 8.939 0.004 . 1 . . . . . 80 LEU H . 50334 1 398 . 1 . 1 84 84 LEU C C 13 172.906 0.002 . 1 . . . . . 80 LEU C . 50334 1 399 . 1 . 1 84 84 LEU CA C 13 53.429 0.009 . 1 . . . . . 80 LEU CA . 50334 1 400 . 1 . 1 84 84 LEU CB C 13 43.253 0.002 . 1 . . . . . 80 LEU CB . 50334 1 401 . 1 . 1 84 84 LEU N N 15 123.015 0.049 . 1 . . . . . 80 LEU N . 50334 1 402 . 1 . 1 85 85 LEU H H 1 8.811 0.001 . 1 . . . . . 81 LEU H . 50334 1 403 . 1 . 1 85 85 LEU C C 13 172.682 0.000 . 1 . . . . . 81 LEU C . 50334 1 404 . 1 . 1 85 85 LEU CA C 13 57.703 0.000 . 1 . . . . . 81 LEU CA . 50334 1 405 . 1 . 1 85 85 LEU CB C 13 39.436 0.000 . 1 . . . . . 81 LEU CB . 50334 1 406 . 1 . 1 85 85 LEU N N 15 125.921 0.011 . 1 . . . . . 81 LEU N . 50334 1 407 . 1 . 1 86 86 HIS H H 1 8.446 0.008 . 1 . . . . . 82 HIS H . 50334 1 408 . 1 . 1 86 86 HIS C C 13 172.916 0.000 . 1 . . . . . 82 HIS C . 50334 1 409 . 1 . 1 86 86 HIS CA C 13 56.702 0.012 . 1 . . . . . 82 HIS CA . 50334 1 410 . 1 . 1 86 86 HIS CB C 13 30.348 0.015 . 1 . . . . . 82 HIS CB . 50334 1 411 . 1 . 1 86 86 HIS N N 15 114.851 0.134 . 1 . . . . . 82 HIS N . 50334 1 412 . 1 . 1 87 87 LYS H H 1 8.340 0.003 . 1 . . . . . 83 LYS H . 50334 1 413 . 1 . 1 87 87 LYS C C 13 170.316 0.000 . 1 . . . . . 83 LYS C . 50334 1 414 . 1 . 1 87 87 LYS CA C 13 52.966 0.000 . 1 . . . . . 83 LYS CA . 50334 1 415 . 1 . 1 87 87 LYS CB C 13 32.788 0.000 . 1 . . . . . 83 LYS CB . 50334 1 416 . 1 . 1 87 87 LYS N N 15 123.739 0.026 . 1 . . . . . 83 LYS N . 50334 1 417 . 1 . 1 88 88 PRO C C 13 172.651 0.000 . 1 . . . . . 84 PRO C . 50334 1 418 . 1 . 1 88 88 PRO CA C 13 63.040 0.005 . 1 . . . . . 84 PRO CA . 50334 1 419 . 1 . 1 88 88 PRO CB C 13 33.095 0.001 . 1 . . . . . 84 PRO CB . 50334 1 420 . 1 . 1 89 89 ILE H H 1 6.175 0.006 . 1 . . . . . 85 ILE H . 50334 1 421 . 1 . 1 89 89 ILE C C 13 174.335 0.005 . 1 . . . . . 85 ILE C . 50334 1 422 . 1 . 1 89 89 ILE CA C 13 57.830 0.004 . 1 . . . . . 85 ILE CA . 50334 1 423 . 1 . 1 89 89 ILE CB C 13 41.504 0.008 . 1 . . . . . 85 ILE CB . 50334 1 424 . 1 . 1 89 89 ILE N N 15 108.884 0.029 . 1 . . . . . 85 ILE N . 50334 1 425 . 1 . 1 90 90 VAL H H 1 7.631 0.005 . 1 . . . . . 86 VAL H . 50334 1 426 . 1 . 1 90 90 VAL C C 13 170.510 0.000 . 1 . . . . . 86 VAL C . 50334 1 427 . 1 . 1 90 90 VAL CA C 13 60.079 0.005 . 1 . . . . . 86 VAL CA . 50334 1 428 . 1 . 1 90 90 VAL CB C 13 35.567 0.019 . 1 . . . . . 86 VAL CB . 50334 1 429 . 1 . 1 90 90 VAL N N 15 109.240 0.035 . 1 . . . . . 86 VAL N . 50334 1 430 . 1 . 1 91 91 TRP H H 1 10.082 0.002 . 1 . . . . . 87 TRP H . 50334 1 431 . 1 . 1 91 91 TRP HE1 H 1 10.716 0.003 . 1 . . . . . 87 TRP HE1 . 50334 1 432 . 1 . 1 91 91 TRP C C 13 174.270 0.006 . 1 . . . . . 87 TRP C . 50334 1 433 . 1 . 1 91 91 TRP CA C 13 55.782 0.004 . 1 . . . . . 87 TRP CA . 50334 1 434 . 1 . 1 91 91 TRP CB C 13 33.286 0.007 . 1 . . . . . 87 TRP CB . 50334 1 435 . 1 . 1 91 91 TRP N N 15 122.190 0.031 . 1 . . . . . 87 TRP N . 50334 1 436 . 1 . 1 91 91 TRP NE1 N 15 129.507 0.027 . 1 . . . . . 87 TRP NE1 . 50334 1 437 . 1 . 1 92 92 HIS H H 1 8.789 0.004 . 1 . . . . . 88 HIS H . 50334 1 438 . 1 . 1 92 92 HIS C C 13 170.111 0.002 . 1 . . . . . 88 HIS C . 50334 1 439 . 1 . 1 92 92 HIS CA C 13 54.408 0.003 . 1 . . . . . 88 HIS CA . 50334 1 440 . 1 . 1 92 92 HIS CB C 13 37.810 0.005 . 1 . . . . . 88 HIS CB . 50334 1 441 . 1 . 1 92 92 HIS N N 15 116.522 0.031 . 1 . . . . . 88 HIS N . 50334 1 442 . 1 . 1 93 93 VAL H H 1 9.248 0.004 . 1 . . . . . 89 VAL H . 50334 1 443 . 1 . 1 93 93 VAL C C 13 174.732 0.003 . 1 . . . . . 89 VAL C . 50334 1 444 . 1 . 1 93 93 VAL CA C 13 62.177 0.010 . 1 . . . . . 89 VAL CA . 50334 1 445 . 1 . 1 93 93 VAL CB C 13 34.178 0.001 . 1 . . . . . 89 VAL CB . 50334 1 446 . 1 . 1 93 93 VAL N N 15 118.834 0.029 . 1 . . . . . 89 VAL N . 50334 1 447 . 1 . 1 94 94 ASN H H 1 9.852 0.001 . 1 . . . . . 90 ASN H . 50334 1 448 . 1 . 1 94 94 ASN HD21 H 1 7.563 0.000 . 1 . . . . . 90 ASN HD21 . 50334 1 449 . 1 . 1 94 94 ASN HD22 H 1 6.858 0.012 . 1 . . . . . 90 ASN HD22 . 50334 1 450 . 1 . 1 94 94 ASN C C 13 171.656 0.002 . 1 . . . . . 90 ASN C . 50334 1 451 . 1 . 1 94 94 ASN CA C 13 54.546 0.037 . 1 . . . . . 90 ASN CA . 50334 1 452 . 1 . 1 94 94 ASN CB C 13 37.418 0.005 . 1 . . . . . 90 ASN CB . 50334 1 453 . 1 . 1 94 94 ASN N N 15 127.802 0.016 . 1 . . . . . 90 ASN N . 50334 1 454 . 1 . 1 94 94 ASN ND2 N 15 113.124 0.036 . 1 . . . . . 90 ASN ND2 . 50334 1 455 . 1 . 1 95 95 ASN H H 1 10.687 0.005 . 1 . . . . . 91 ASN H . 50334 1 456 . 1 . 1 95 95 ASN C C 13 169.755 0.004 . 1 . . . . . 91 ASN C . 50334 1 457 . 1 . 1 95 95 ASN CA C 13 53.857 0.006 . 1 . . . . . 91 ASN CA . 50334 1 458 . 1 . 1 95 95 ASN CB C 13 35.605 0.002 . 1 . . . . . 91 ASN CB . 50334 1 459 . 1 . 1 95 95 ASN N N 15 112.503 0.030 . 1 . . . . . 91 ASN N . 50334 1 460 . 1 . 1 96 96 ALA H H 1 7.845 0.006 . 1 . . . . . 92 ALA H . 50334 1 461 . 1 . 1 96 96 ALA C C 13 173.736 0.004 . 1 . . . . . 92 ALA C . 50334 1 462 . 1 . 1 96 96 ALA CA C 13 50.845 0.005 . 1 . . . . . 92 ALA CA . 50334 1 463 . 1 . 1 96 96 ALA CB C 13 22.807 0.004 . 1 . . . . . 92 ALA CB . 50334 1 464 . 1 . 1 96 96 ALA N N 15 119.219 0.021 . 1 . . . . . 92 ALA N . 50334 1 465 . 1 . 1 97 97 THR H H 1 8.857 0.002 . 1 . . . . . 93 THR H . 50334 1 466 . 1 . 1 97 97 THR C C 13 170.271 0.005 . 1 . . . . . 93 THR C . 50334 1 467 . 1 . 1 97 97 THR CA C 13 59.406 0.007 . 1 . . . . . 93 THR CA . 50334 1 468 . 1 . 1 97 97 THR CB C 13 71.199 0.003 . 1 . . . . . 93 THR CB . 50334 1 469 . 1 . 1 97 97 THR N N 15 113.026 0.017 . 1 . . . . . 93 THR N . 50334 1 470 . 1 . 1 98 98 ASN H H 1 8.590 0.000 . 1 . . . . . 94 ASN H . 50334 1 471 . 1 . 1 98 98 ASN C C 13 174.111 0.000 . 1 . . . . . 94 ASN C . 50334 1 472 . 1 . 1 98 98 ASN CA C 13 51.617 0.000 . 1 . . . . . 94 ASN CA . 50334 1 473 . 1 . 1 98 98 ASN CB C 13 39.709 0.000 . 1 . . . . . 94 ASN CB . 50334 1 474 . 1 . 1 98 98 ASN N N 15 127.811 0.016 . 1 . . . . . 94 ASN N . 50334 1 475 . 1 . 1 99 99 LYS H H 1 7.496 0.003 . 1 . . . . . 95 LYS H . 50334 1 476 . 1 . 1 99 99 LYS C C 13 175.473 0.000 . 1 . . . . . 95 LYS C . 50334 1 477 . 1 . 1 99 99 LYS CA C 13 59.883 0.003 . 1 . . . . . 95 LYS CA . 50334 1 478 . 1 . 1 99 99 LYS CB C 13 31.938 0.005 . 1 . . . . . 95 LYS CB . 50334 1 479 . 1 . 1 99 99 LYS N N 15 108.588 0.032 . 1 . . . . . 95 LYS N . 50334 1 480 . 1 . 1 100 100 ALA H H 1 7.647 0.004 . 1 . . . . . 96 ALA H . 50334 1 481 . 1 . 1 100 100 ALA C C 13 175.982 0.005 . 1 . . . . . 96 ALA C . 50334 1 482 . 1 . 1 100 100 ALA CA C 13 54.448 0.001 . 1 . . . . . 96 ALA CA . 50334 1 483 . 1 . 1 100 100 ALA CB C 13 17.955 0.007 . 1 . . . . . 96 ALA CB . 50334 1 484 . 1 . 1 100 100 ALA N N 15 121.641 0.025 . 1 . . . . . 96 ALA N . 50334 1 485 . 1 . 1 101 101 THR H H 1 7.486 0.003 . 1 . . . . . 97 THR H . 50334 1 486 . 1 . 1 101 101 THR C C 13 172.641 0.006 . 1 . . . . . 97 THR C . 50334 1 487 . 1 . 1 101 101 THR CA C 13 62.247 0.016 . 1 . . . . . 97 THR CA . 50334 1 488 . 1 . 1 101 101 THR CB C 13 69.143 0.008 . 1 . . . . . 97 THR CB . 50334 1 489 . 1 . 1 101 101 THR N N 15 102.343 0.024 . 1 . . . . . 97 THR N . 50334 1 490 . 1 . 1 102 102 TYR H H 1 7.412 0.005 . 1 . . . . . 98 TYR H . 50334 1 491 . 1 . 1 102 102 TYR C C 13 173.990 0.005 . 1 . . . . . 98 TYR C . 50334 1 492 . 1 . 1 102 102 TYR CA C 13 62.402 0.014 . 1 . . . . . 98 TYR CA . 50334 1 493 . 1 . 1 102 102 TYR CB C 13 38.520 0.004 . 1 . . . . . 98 TYR CB . 50334 1 494 . 1 . 1 102 102 TYR N N 15 125.806 0.021 . 1 . . . . . 98 TYR N . 50334 1 495 . 1 . 1 103 103 LYS H H 1 9.278 0.001 . 1 . . . . . 99 LYS H . 50334 1 496 . 1 . 1 103 103 LYS C C 13 174.910 0.000 . 1 . . . . . 99 LYS C . 50334 1 497 . 1 . 1 103 103 LYS CA C 13 60.979 0.000 . 1 . . . . . 99 LYS CA . 50334 1 498 . 1 . 1 103 103 LYS CB C 13 29.097 0.000 . 1 . . . . . 99 LYS CB . 50334 1 499 . 1 . 1 103 103 LYS N N 15 120.042 0.016 . 1 . . . . . 99 LYS N . 50334 1 500 . 1 . 1 104 104 PRO C C 13 177.401 0.000 . 1 . . . . . 100 PRO C . 50334 1 501 . 1 . 1 104 104 PRO CA C 13 67.124 0.000 . 1 . . . . . 100 PRO CA . 50334 1 502 . 1 . 1 104 104 PRO CB C 13 32.231 0.002 . 1 . . . . . 100 PRO CB . 50334 1 503 . 1 . 1 105 105 ASN H H 1 8.755 0.003 . 1 . . . . . 101 ASN H . 50334 1 504 . 1 . 1 105 105 ASN HD21 H 1 8.488 0.000 . 1 . . . . . 101 ASN HD21 . 50334 1 505 . 1 . 1 105 105 ASN HD22 H 1 6.983 0.000 . 1 . . . . . 101 ASN HD22 . 50334 1 506 . 1 . 1 105 105 ASN C C 13 175.947 0.004 . 1 . . . . . 101 ASN C . 50334 1 507 . 1 . 1 105 105 ASN CA C 13 55.432 0.001 . 1 . . . . . 101 ASN CA . 50334 1 508 . 1 . 1 105 105 ASN CB C 13 36.512 0.001 . 1 . . . . . 101 ASN CB . 50334 1 509 . 1 . 1 105 105 ASN N N 15 115.906 0.030 . 1 . . . . . 101 ASN N . 50334 1 510 . 1 . 1 105 105 ASN ND2 N 15 105.345 0.005 . 1 . . . . . 101 ASN ND2 . 50334 1 511 . 1 . 1 106 106 THR H H 1 8.636 0.004 . 1 . . . . . 102 THR H . 50334 1 512 . 1 . 1 106 106 THR C C 13 174.732 0.001 . 1 . . . . . 102 THR C . 50334 1 513 . 1 . 1 106 106 THR CA C 13 67.402 0.015 . 1 . . . . . 102 THR CA . 50334 1 514 . 1 . 1 106 106 THR CB C 13 68.317 0.013 . 1 . . . . . 102 THR CB . 50334 1 515 . 1 . 1 106 106 THR N N 15 118.613 0.015 . 1 . . . . . 102 THR N . 50334 1 516 . 1 . 1 107 107 TRP H H 1 7.504 0.004 . 1 . . . . . 103 TRP H . 50334 1 517 . 1 . 1 107 107 TRP HE1 H 1 10.187 0.000 . 1 . . . . . 103 TRP HE1 . 50334 1 518 . 1 . 1 107 107 TRP C C 13 175.875 0.007 . 1 . . . . . 103 TRP C . 50334 1 519 . 1 . 1 107 107 TRP CA C 13 61.616 0.004 . 1 . . . . . 103 TRP CA . 50334 1 520 . 1 . 1 107 107 TRP CB C 13 28.567 0.011 . 1 . . . . . 103 TRP CB . 50334 1 521 . 1 . 1 107 107 TRP N N 15 122.654 0.024 . 1 . . . . . 103 TRP N . 50334 1 522 . 1 . 1 107 107 TRP NE1 N 15 128.685 0.006 . 1 . . . . . 103 TRP NE1 . 50334 1 523 . 1 . 1 108 108 CYS H H 1 8.378 0.005 . 1 . . . . . 104 CYS H . 50334 1 524 . 1 . 1 108 108 CYS C C 13 176.336 0.004 . 1 . . . . . 104 CYS C . 50334 1 525 . 1 . 1 108 108 CYS CA C 13 65.832 0.036 . 1 . . . . . 104 CYS CA . 50334 1 526 . 1 . 1 108 108 CYS CB C 13 27.601 0.007 . 1 . . . . . 104 CYS CB . 50334 1 527 . 1 . 1 108 108 CYS N N 15 118.208 0.027 . 1 . . . . . 104 CYS N . 50334 1 528 . 1 . 1 109 109 ILE H H 1 8.729 0.004 . 1 . . . . . 105 ILE H . 50334 1 529 . 1 . 1 109 109 ILE C C 13 175.151 0.005 . 1 . . . . . 105 ILE C . 50334 1 530 . 1 . 1 109 109 ILE CA C 13 65.898 0.013 . 1 . . . . . 105 ILE CA . 50334 1 531 . 1 . 1 109 109 ILE CB C 13 37.729 0.004 . 1 . . . . . 105 ILE CB . 50334 1 532 . 1 . 1 109 109 ILE N N 15 120.520 0.026 . 1 . . . . . 105 ILE N . 50334 1 533 . 1 . 1 110 110 ARG H H 1 7.361 0.005 . 1 . . . . . 106 ARG H . 50334 1 534 . 1 . 1 110 110 ARG C C 13 177.332 0.006 . 1 . . . . . 106 ARG C . 50334 1 535 . 1 . 1 110 110 ARG CA C 13 58.568 0.005 . 1 . . . . . 106 ARG CA . 50334 1 536 . 1 . 1 110 110 ARG CB C 13 29.706 0.005 . 1 . . . . . 106 ARG CB . 50334 1 537 . 1 . 1 110 110 ARG N N 15 120.668 0.025 . 1 . . . . . 106 ARG N . 50334 1 538 . 1 . 1 111 111 CYS H H 1 7.760 0.005 . 1 . . . . . 107 CYS H . 50334 1 539 . 1 . 1 111 111 CYS C C 13 172.306 0.005 . 1 . . . . . 107 CYS C . 50334 1 540 . 1 . 1 111 111 CYS CA C 13 64.213 0.007 . 1 . . . . . 107 CYS CA . 50334 1 541 . 1 . 1 111 111 CYS CB C 13 27.150 0.005 . 1 . . . . . 107 CYS CB . 50334 1 542 . 1 . 1 111 111 CYS N N 15 116.678 0.026 . 1 . . . . . 107 CYS N . 50334 1 543 . 1 . 1 112 112 LEU H H 1 7.825 0.002 . 1 . . . . . 108 LEU H . 50334 1 544 . 1 . 1 112 112 LEU C C 13 174.787 0.006 . 1 . . . . . 108 LEU C . 50334 1 545 . 1 . 1 112 112 LEU CA C 13 54.675 0.002 . 1 . . . . . 108 LEU CA . 50334 1 546 . 1 . 1 112 112 LEU CB C 13 42.518 0.004 . 1 . . . . . 108 LEU CB . 50334 1 547 . 1 . 1 112 112 LEU N N 15 119.039 0.008 . 1 . . . . . 108 LEU N . 50334 1 548 . 1 . 1 113 113 TRP H H 1 7.518 0.005 . 1 . . . . . 109 TRP H . 50334 1 549 . 1 . 1 113 113 TRP HE1 H 1 10.156 0.001 . 1 . . . . . 109 TRP HE1 . 50334 1 550 . 1 . 1 113 113 TRP C C 13 173.025 0.005 . 1 . . . . . 109 TRP C . 50334 1 551 . 1 . 1 113 113 TRP CA C 13 56.890 0.001 . 1 . . . . . 109 TRP CA . 50334 1 552 . 1 . 1 113 113 TRP CB C 13 30.318 0.010 . 1 . . . . . 109 TRP CB . 50334 1 553 . 1 . 1 113 113 TRP N N 15 120.193 0.023 . 1 . . . . . 109 TRP N . 50334 1 554 . 1 . 1 113 113 TRP NE1 N 15 126.694 0.019 . 1 . . . . . 109 TRP NE1 . 50334 1 555 . 1 . 1 114 114 SER H H 1 8.368 0.004 . 1 . . . . . 110 SER H . 50334 1 556 . 1 . 1 114 114 SER C C 13 172.295 0.004 . 1 . . . . . 110 SER C . 50334 1 557 . 1 . 1 114 114 SER CA C 13 57.686 0.007 . 1 . . . . . 110 SER CA . 50334 1 558 . 1 . 1 114 114 SER CB C 13 65.082 0.006 . 1 . . . . . 110 SER CB . 50334 1 559 . 1 . 1 114 114 SER N N 15 116.115 0.023 . 1 . . . . . 110 SER N . 50334 1 560 . 1 . 1 115 115 THR H H 1 8.473 0.001 . 1 . . . . . 111 THR H . 50334 1 561 . 1 . 1 115 115 THR C C 13 171.537 0.005 . 1 . . . . . 111 THR C . 50334 1 562 . 1 . 1 115 115 THR CA C 13 61.496 0.010 . 1 . . . . . 111 THR CA . 50334 1 563 . 1 . 1 115 115 THR CB C 13 69.556 0.005 . 1 . . . . . 111 THR CB . 50334 1 564 . 1 . 1 115 115 THR N N 15 115.418 0.012 . 1 . . . . . 111 THR N . 50334 1 565 . 1 . 1 116 116 LYS H H 1 8.246 0.001 . 1 . . . . . 112 LYS H . 50334 1 566 . 1 . 1 116 116 LYS C C 13 171.674 0.000 . 1 . . . . . 112 LYS C . 50334 1 567 . 1 . 1 116 116 LYS CA C 13 54.341 0.000 . 1 . . . . . 112 LYS CA . 50334 1 568 . 1 . 1 116 116 LYS CB C 13 32.710 0.000 . 1 . . . . . 112 LYS CB . 50334 1 569 . 1 . 1 116 116 LYS N N 15 124.950 0.021 . 1 . . . . . 112 LYS N . 50334 1 570 . 1 . 1 117 117 PRO C C 13 174.079 0.000 . 1 . . . . . 113 PRO C . 50334 1 571 . 1 . 1 117 117 PRO CA C 13 62.937 0.049 . 1 . . . . . 113 PRO CA . 50334 1 572 . 1 . 1 117 117 PRO CB C 13 32.115 0.029 . 1 . . . . . 113 PRO CB . 50334 1 573 . 1 . 1 118 118 VAL H H 1 8.264 0.001 . 1 . . . . . 114 VAL H . 50334 1 574 . 1 . 1 118 118 VAL C C 13 173.485 0.005 . 1 . . . . . 114 VAL C . 50334 1 575 . 1 . 1 118 118 VAL CA C 13 62.436 0.029 . 1 . . . . . 114 VAL CA . 50334 1 576 . 1 . 1 118 118 VAL CB C 13 32.753 0.004 . 1 . . . . . 114 VAL CB . 50334 1 577 . 1 . 1 118 118 VAL N N 15 120.906 0.176 . 1 . . . . . 114 VAL N . 50334 1 578 . 1 . 1 119 119 GLU H H 1 8.486 0.011 . 1 . . . . . 115 GLU H . 50334 1 579 . 1 . 1 119 119 GLU C C 13 173.040 0.003 . 1 . . . . . 115 GLU C . 50334 1 580 . 1 . 1 119 119 GLU CA C 13 56.482 0.002 . 1 . . . . . 115 GLU CA . 50334 1 581 . 1 . 1 119 119 GLU CB C 13 30.538 0.001 . 1 . . . . . 115 GLU CB . 50334 1 582 . 1 . 1 119 119 GLU N N 15 125.547 0.207 . 1 . . . . . 115 GLU N . 50334 1 583 . 1 . 1 120 120 THR H H 1 7.837 0.001 . 1 . . . . . 116 THR H . 50334 1 584 . 1 . 1 120 120 THR C C 13 176.460 0.000 . 1 . . . . . 116 THR C . 50334 1 585 . 1 . 1 120 120 THR CA C 13 63.086 0.000 . 1 . . . . . 116 THR CA . 50334 1 586 . 1 . 1 120 120 THR CB C 13 70.706 0.000 . 1 . . . . . 116 THR CB . 50334 1 587 . 1 . 1 120 120 THR N N 15 120.731 0.148 . 1 . . . . . 116 THR N . 50334 1 stop_ save_